+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXL-97 - CRYSTAL STRUCTURE REFINEMENT - WinGX VERSION + + Copyright(C) George M. Sheldrick 1993-7 Release 97-2 + + c2 started at 13:35:54 on 07-Mar-2007 + +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TITL c2 in C2 CELL 0.71073 14.7118 11.4599 9.8194 90.000 103.911 90.000 ZERR 4.00 0.0003 0.0003 0.0003 0.000 0.002 0.000 LATT -7 SYMM - X, Y, - Z SFAC C H B N O UNIT 28 80 20 4 44 V = 1606.95 F(000) = 728.0 Mu = 0.13 mm-1 Cell Wt = 1393.16 Rho = 1.440 MERG 4 OMIT -3.00 55.00 OMIT 0 2 0 SHEL 7 0.77 DFIX 21 0.04 N11 C12 C12 C13 C13 C14 C14 C15 C15 C16 C16 N11 DFIX 21 0.04 O19 C18 C18 C17 C17 N11 DANG 21.6333 0.04 N11 C13 C12 C14 C13 C15 C14 C16 C15 N11 C16 C12 DANG 21.6333 0.04 O19 C17 C18 N11 C17 C12 C16 C17 DFIX 21 0.04 N21 C22 C22 C23 C23 C24 C24 C25 C25 C26 C26 N21 DFIX 21 0.04 O29 C28 C28 C27 C27 N21 DANG 21.6333 0.04 N21 C23 C22 C24 C23 C25 C24 C26 C25 N21 C26 C22 DANG 21.6333 0.04 O29 C27 C28 N21 C27 C22 C26 C27 DFIX 21 0.04 N31 C32 C32 C33 C33 C34 C34 C35 C35 C36 C36 N31 DFIX 21 0.04 O39 C38 C38 C37 C37 N31 DANG 21.6333 0.04 N31 C33 C32 C34 C33 C35 C34 C36 C35 N31 C36 C32 DANG 21.6333 0.04 O39 C37 C38 N31 C37 C32 C36 C37 DFIX 21 0.04 N41 C42 C42 C43 C43 C44 C44 C45 C45 C46 C46 N41 DFIX 21 0.04 O49 C48 C48 C47 C47 N41 DANG 21.6333 0.04 N41 C43 C42 C44 C43 C45 C44 C46 C45 N41 C46 C42 DANG 21.6333 0.04 O49 C47 C48 N41 C47 C42 C46 C47 SUMP 1.0 0.000001 1 3 1 4 1 5 1 6 delu 0.03 simu 0.03 EQIV $1 -X+1/2, Y-1/2, -Z+1 EQIV $2 -X+1/2, Y+1/2, -Z+1 EQIV $3 -X, Y, -Z EQIV $4 -X, Y, -Z+1 EQIV $5 X+1/2, Y+1/2, Z EQIV $6 -X+1, Y, -Z+1 EQIV $7 X, Y, Z-1 HTAB O7 O3_$1 HTAB O8 O1_$2 HTAB O9 O5_$3 HTAB O10 O6_$4 HTAB N11 O4 rem HTAB O19 O8_$1 HTAB N21 O4 HTAB O29 O8_$6 HTAB N31 O4 HTAB N41 O4 HTAB O49 O8_$7 isor 0.005 N21 C26 C32 O19 N31 FMAP 2 PLAN 5 SIZE 0.16 0.36 0.60 ACTA HTAB BOND $H BUMP -0.070000 WGHT 0.08540 2.97120 L.S. 50 TEMP -153.00 FVAR 0.42000 1.51323 0.22921 0.21718 0.24715 0.30646 MOLE 1 B1 3 0.190020 0.621774 0.413467 11.00000 0.01930 0.03429 = 0.01873 0.00113 0.00111 -0.00384 B2 3 0.298291 0.517900 0.610033 11.00000 0.02937 0.03210 = 0.02293 0.00388 -0.00920 0.00690 B3 3 0.298903 0.725407 0.607404 11.00000 0.03048 0.04250 = 0.03366 0.00419 -0.00328 0.00705 B4 3 0.122923 0.621460 0.155078 11.00000 0.02130 0.04647 = 0.02060 0.00268 0.00233 -0.00321 B5 3 0.018190 0.620702 0.307812 11.00000 0.01952 0.08467 = 0.01958 0.01072 0.00101 -0.00641 O1 5 0.233838 0.514138 0.483431 11.00000 0.02246 0.03344 = 0.02349 0.00136 -0.00687 0.00459 O2 5 0.329682 0.618681 0.674184 11.00000 0.04465 0.03848 = 0.03035 0.00270 -0.01783 0.00168 O3 5 0.236072 0.724578 0.482847 11.00000 0.02848 0.03492 = 0.01786 0.00068 0.00126 0.00405 O4 5 0.197310 0.620003 0.266946 11.00000 0.01837 0.04093 = 0.01936 0.00453 0.00094 -0.00263 O5 5 0.032369 0.619030 0.172950 11.00000 0.01846 0.10302 = 0.01450 -0.00175 0.00102 -0.00078 O6 5 0.091082 0.620004 0.420273 11.00000 0.01861 0.04831 = 0.01566 -0.00239 0.00166 0.00161 O7 5 0.336085 0.415828 0.672169 11.00000 0.06217 0.04089 = 0.04596 0.00522 -0.03329 0.00305 AFIX 147 H7 2 0.318222 0.359855 0.616991 11.00000 -1.50000 AFIX 0 O8 5 0.333991 0.822319 0.675210 11.00000 0.06438 0.03618 = 0.03726 0.00471 -0.02314 -0.00467 AFIX 147 H8 2 0.300657 0.879652 0.641051 11.00000 -1.50000 AFIX 0 O9 5 0.138798 0.620291 0.025461 11.00000 0.02099 0.08160 = 0.01684 -0.00031 0.00101 0.00443 AFIX 147 H9 2 0.089629 0.639355 -0.033600 11.00000 -1.50000 AFIX 0 O10 5 -0.071785 0.619193 0.315829 11.00000 0.02003 0.22419 = 0.01723 -0.00720 0.00189 -0.00397 AFIX 147 H10 2 -0.076150 0.649541 0.391866 11.00000 -1.50000 AFIX 0 MOLE 2 PART 1 N11 4 0.363074 0.622457 0.129547 31.00000 0.03509 0.06822 = 0.04523 -0.00747 0.00973 -0.00034 AFIX 13 H11 2 0.313138 0.608799 0.170230 31.00000 -1.20000 AFIX 0 C12 1 0.453741 0.625293 0.242448 31.00000 0.03882 0.07416 = 0.03723 -0.00467 0.00522 0.00620 AFIX 23 H12A 2 0.464305 0.549455 0.292027 31.00000 -1.20000 H12B 2 0.507288 0.641018 0.200385 31.00000 -1.20000 AFIX 0 C13 1 0.444440 0.721190 0.342848 31.00000 0.06011 0.07263 = 0.06916 -0.00085 0.02164 0.00092 AFIX 23 H13A 2 0.398387 0.696169 0.395731 31.00000 -1.20000 H13B 2 0.505501 0.730568 0.411314 31.00000 -1.20000 AFIX 0 C14 1 0.415501 0.835334 0.279902 31.00000 0.07359 0.08333 = 0.07159 -0.00201 0.00037 0.00068 AFIX 23 H14A 2 0.472128 0.875617 0.266053 31.00000 -1.20000 H14B 2 0.391469 0.881648 0.348847 31.00000 -1.20000 AFIX 0 C15 1 0.341601 0.838617 0.140329 31.00000 0.06679 0.08516 = 0.05419 0.01178 0.01084 -0.01493 AFIX 23 H15A 2 0.278481 0.840000 0.159257 31.00000 -1.20000 H15B 2 0.349307 0.911196 0.089584 31.00000 -1.20000 AFIX 0 C16 1 0.348694 0.737549 0.051080 31.00000 0.05063 0.07578 = 0.04784 0.01651 0.00962 -0.01745 AFIX 23 H16A 2 0.401649 0.750212 0.006787 31.00000 -1.20000 H16B 2 0.290753 0.732583 -0.024844 31.00000 -1.20000 AFIX 0 C17 1 0.363538 0.532110 0.018748 31.00000 0.04414 0.06284 = 0.05317 -0.00074 0.02119 -0.00940 AFIX 23 H17A 2 0.298623 0.519337 -0.036732 31.00000 -1.20000 H17B 2 0.400767 0.561423 -0.045708 31.00000 -1.20000 AFIX 0 C18 1 0.402674 0.421308 0.078797 31.00000 0.05941 0.07038 = 0.06409 0.00868 0.00839 -0.00897 AFIX 23 H18A 2 0.468696 0.431397 0.130991 31.00000 -1.20000 H18B 2 0.400174 0.362654 0.003966 31.00000 -1.20000 AFIX 0 O19 5 0.341968 0.382118 0.178747 31.00000 0.04040 0.03807 = 0.04718 0.00528 0.00901 -0.00242 AFIX 147 H19 2 0.286516 0.372091 0.132743 31.00000 -1.50000 AFIX 0 PART 2 SAME N11 > O19 N21 4 0.354836 0.645804 0.152622 41.00000 0.04430 0.05921 = 0.04691 -0.00075 0.01311 -0.00398 AFIX 13 H21 2 0.304901 0.626637 0.191170 41.00000 -1.20000 AFIX 0 C22 1 0.443594 0.626137 0.265170 41.00000 0.03054 0.07365 = 0.03592 0.00602 0.00693 0.00233 AFIX 23 H22A 2 0.449559 0.686074 0.339406 41.00000 -1.20000 H22B 2 0.498790 0.631839 0.224412 41.00000 -1.20000 AFIX 0 C23 1 0.438732 0.505653 0.326659 41.00000 0.04504 0.07300 = 0.06543 0.00727 0.02804 0.00400 AFIX 23 H23A 2 0.501800 0.469894 0.346110 41.00000 -1.20000 H23B 2 0.420876 0.513597 0.417205 41.00000 -1.20000 AFIX 0 C24 1 0.371643 0.426685 0.234842 41.00000 0.05829 0.08750 = 0.07386 -0.00878 -0.00104 0.02489 AFIX 23 H24A 2 0.308788 0.439483 0.252025 41.00000 -1.20000 H24B 2 0.389953 0.345087 0.261108 41.00000 -1.20000 AFIX 0 C25 1 0.365209 0.442374 0.077621 41.00000 0.05796 0.07513 = 0.05440 0.00156 0.00516 0.00707 AFIX 23 H25A 2 0.423585 0.412928 0.056497 41.00000 -1.20000 H25B 2 0.312682 0.394599 0.023764 41.00000 -1.20000 AFIX 0 C26 1 0.350885 0.564851 0.030555 41.00000 0.05127 0.06055 = 0.05495 -0.00306 0.01485 -0.00044 AFIX 23 H26A 2 0.289242 0.572477 -0.036915 41.00000 -1.20000 H26B 2 0.399843 0.587248 -0.018236 41.00000 -1.20000 AFIX 0 C27 1 0.340723 0.769659 0.102813 41.00000 0.05450 0.06534 = 0.03354 -0.00761 0.00269 -0.00010 AFIX 23 H27A 2 0.329043 0.771600 -0.000748 41.00000 -1.20000 H27B 2 0.285075 0.802456 0.129140 41.00000 -1.20000 AFIX 0 C28 1 0.422469 0.840781 0.163910 41.00000 0.06275 0.08570 = 0.05179 0.01494 0.01304 -0.02505 AFIX 23 H28A 2 0.412705 0.920660 0.124722 41.00000 -1.20000 H28B 2 0.478027 0.807491 0.137801 41.00000 -1.20000 AFIX 0 O29 5 0.441229 0.847126 0.325076 41.00000 0.11514 0.13425 = 0.13014 -0.03143 -0.01035 -0.00592 AFIX 147 H29 2 0.498713 0.857369 0.359427 41.00000 -1.50000 AFIX 0 PART 3 SAME N11 > O19 N31 4 0.355357 0.591049 0.159946 51.00000 0.02493 0.04519 = 0.03629 -0.00220 0.01302 0.00434 AFIX 13 H31 2 0.299163 0.611822 0.180981 51.00000 -1.20000 AFIX 0 C32 1 0.356057 0.658814 0.027438 51.00000 0.04687 0.05427 = 0.04337 0.00269 0.01342 0.00265 AFIX 23 H32A 2 0.417027 0.647811 0.003163 51.00000 -1.20000 H32B 2 0.306286 0.628705 -0.051243 51.00000 -1.20000 AFIX 0 C33 1 0.340198 0.786901 0.047981 51.00000 0.06463 0.07290 = 0.04314 0.01689 0.00095 -0.00507 AFIX 23 H33A 2 0.387457 0.831344 0.012554 51.00000 -1.20000 H33B 2 0.277925 0.807942 -0.011327 51.00000 -1.20000 AFIX 0 C34 1 0.344333 0.825947 0.190912 51.00000 0.05275 0.07937 = 0.04217 0.01424 0.00111 -0.01817 AFIX 23 H34A 2 0.283263 0.811328 0.213477 51.00000 -1.20000 H34B 2 0.356482 0.910970 0.197856 51.00000 -1.20000 AFIX 0 C35 1 0.421663 0.761855 0.296788 51.00000 0.05347 0.07225 = 0.03803 0.00765 0.01128 -0.01449 AFIX 23 H35A 2 0.482468 0.796836 0.292637 51.00000 -1.20000 H35B 2 0.412540 0.777025 0.391866 51.00000 -1.20000 AFIX 0 C36 1 0.428455 0.635625 0.279932 51.00000 0.04355 0.07447 = 0.04761 0.00280 0.01146 0.00406 AFIX 23 H36A 2 0.422156 0.596340 0.366988 51.00000 -1.20000 H36B 2 0.490986 0.616300 0.265221 51.00000 -1.20000 AFIX 0 C37 1 0.349130 0.463898 0.141447 51.00000 0.05340 0.06852 = 0.06874 -0.00441 0.01957 0.00890 AFIX 23 H37A 2 0.303046 0.432380 0.190576 51.00000 -1.20000 H37B 2 0.326754 0.445472 0.040417 51.00000 -1.20000 AFIX 0 C38 1 0.439252 0.408424 0.196150 51.00000 0.05960 0.08121 = 0.06213 -0.02246 0.01046 0.01836 AFIX 23 H38A 2 0.431761 0.322614 0.189344 51.00000 -1.20000 H38B 2 0.462725 0.428953 0.296396 51.00000 -1.20000 AFIX 0 O39 5 0.510092 0.447148 0.114805 51.00000 0.07661 0.12855 = 0.09212 -0.02327 0.02367 0.02433 AFIX 147 H39 2 0.542434 0.389619 0.102000 51.00000 -1.50000 AFIX 0 PART 4 SAME N11 > O19 N41 4 0.371522 0.644578 0.188740 61.00000 0.02842 0.08190 = 0.05214 -0.01481 0.02089 -0.00969 AFIX 13 H41 2 0.311723 0.644690 0.204713 61.00000 -1.20000 AFIX 0 C42 1 0.365322 0.603656 0.039062 61.00000 0.06404 0.07189 = 0.04136 -0.00384 0.03761 -0.00033 AFIX 23 H42A 2 0.315929 0.647524 -0.027554 61.00000 -1.20000 H42B 2 0.425721 0.616907 0.013803 61.00000 -1.20000 AFIX 0 C43 1 0.342130 0.474588 0.032382 61.00000 0.04631 0.07578 = 0.06712 -0.00204 0.00240 0.00481 AFIX 23 H43A 2 0.278296 0.464164 0.046791 61.00000 -1.20000 H43B 2 0.341850 0.445171 -0.062513 61.00000 -1.20000 AFIX 0 C44 1 0.408382 0.403899 0.137443 61.00000 0.04167 0.09033 = 0.06390 -0.00301 -0.03272 0.02254 AFIX 23 H44A 2 0.472504 0.412032 0.123409 61.00000 -1.20000 H44B 2 0.390474 0.320516 0.126903 61.00000 -1.20000 AFIX 0 C45 1 0.405658 0.447497 0.286637 61.00000 0.04464 0.09113 = 0.05536 -0.02916 -0.01916 0.01802 AFIX 23 H45A 2 0.341655 0.439130 0.301076 61.00000 -1.20000 H45B 2 0.449058 0.400868 0.359012 61.00000 -1.20000 AFIX 0 C46 1 0.433885 0.570860 0.297693 61.00000 0.03325 0.08778 = 0.06584 -0.00840 -0.00535 0.00786 AFIX 23 H46A 2 0.499042 0.577392 0.287580 61.00000 -1.20000 H46B 2 0.432412 0.600387 0.391887 61.00000 -1.20000 AFIX 0 C47 1 0.408620 0.765710 0.203190 61.00000 0.07056 0.08779 = 0.07071 -0.00392 0.00379 0.00049 AFIX 23 H47A 2 0.377496 0.806943 0.268138 61.00000 -1.20000 H47B 2 0.475890 0.760496 0.251026 61.00000 -1.20000 AFIX 0 C48 1 0.401775 0.838257 0.086288 61.00000 0.07836 0.07034 = 0.03243 -0.00539 0.00870 -0.00320 AFIX 23 H48A 2 0.434523 0.911741 0.121361 61.00000 -1.20000 H48B 2 0.334685 0.858120 0.051731 61.00000 -1.20000 AFIX 0 O49 5 0.436193 0.802468 -0.039536 61.00000 0.08999 0.09074 = 0.04359 0.00940 -0.01003 -0.01478 AFIX 147 H49 2 0.390219 0.789960 -0.107425 61.00000 -1.50000 AFIX 0 HKLF 4 Covalent radii and connectivity table for c2 in C2 C 0.770 H 0.320 B 0.820 N 0.700 O 0.660 B1 - O3 O4 O6 O1 B2 - O2 O1 O7 B3 - O8 O3 O2 B4 - O9 O4 O5 B5 - O6 O10 O5 O1 - B2 B1 O2 - B2 B3 O3 - B3 B1 O4 - B4 B1 O5 - B4 B5 O6 - B5 B1 O7 - B2 O8 - B3 O9 - B4 O10 - B5 N11_a - C17_a C12_a C16_a C12_a - C13_a N11_a C13_a - C14_a C12_a C14_a - C13_a C15_a C15_a - C16_a C14_a C16_a - C15_a N11_a C17_a - C18_a N11_a C18_a - C17_a O19_a O19_a - C18_a N21_b - C27_b C26_b C22_b C22_b - N21_b C23_b C23_b - C24_b C22_b C24_b - C23_b C25_b C25_b - C26_b C24_b C26_b - C25_b N21_b C27_b - C28_b N21_b C28_b - C27_b O29_b O29_b - C28_b N31_c - C37_c C36_c C32_c C32_c - C33_c N31_c C33_c - C34_c C32_c C34_c - C33_c C35_c C35_c - C36_c C34_c C36_c - C35_c N31_c C37_c - C38_c N31_c C38_c - C37_c O39_c O39_c - C38_c N41_d - C47_d C46_d C42_d C42_d - C43_d N41_d C43_d - C44_d C42_d C44_d - C43_d C45_d C45_d - C46_d C44_d C46_d - C45_d N41_d C47_d - C48_d N41_d C48_d - C47_d O49_d O49_d - C48_d Operators for generating equivalent atoms: $1 -x+1/2, y-1/2, -z+1 $2 -x+1/2, y+1/2, -z+1 $3 -x, y, -z $4 -x, y, -z+1 $6 -x+1, y, -z+1 $7 x, y, z-1 Floating origin restraints generated 13485 Reflections read, of which 29 rejected -19 =< h =< 19, -14 =< k =< 14, -12 =< l =< 12, Max. 2-theta = 54.97 0 Systematic absence violations Inconsistent equivalents etc. h k l Fo^2 Sigma(Fo^2) N Esd of mean(Fo^2) -10 4 11 3.88 0.87 3 4.80 1 Inconsistent equivalents 1932 Unique reflections, of which 0 suppressed R(int) = 0.0430 R(sigma) = 0.0293 Friedel opposites merged Maximum memory for data reduction = 7322 / 22501 Default effective X-H distances for T = -153.0 C AFIX m = 1 2 3 4 4[N] 3[N] 15[B] 8[O] 9 9[N] 16 d(X-H) = 1.00 0.99 0.98 0.95 0.88 0.91 1.12 0.84 0.95 0.88 0.95 Note that these distances are chosen to give the best fit to the X-ray data and so avoid the introduction of systematic error. The true internuclear distances are longer and do not vary with temperature ! The apparent variation with temperature is caused by libration. Least-squares cycle 1 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1693 before cycle 1 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 1 Observed Target Error Sigma Restraint 1.7875 2.1000 -0.3125 0.0700 BUMP H13B_a H13B_a [ -x+1, y, -z+1 ] 2.5666 2.8000 -0.2334 0.0700 BUMP C48_d O49_d [ -x+1, y, -z ] 1.8511 2.3000 -0.4489 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1215 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1464 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 1 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 17. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.162 0.036 0.044 0.045 0.000 0.000 0.000 0.016 0.017 0.005 0.000 GooF = S = 1.071; Restrained GooF = 0.887 for 1375 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41996 0.00158 -0.025 OSF 2 1.51264 0.00437 -0.134 FVAR 2 3 0.22900 0.00322 -0.066 FVAR 3 4 0.21683 0.00736 -0.048 FVAR 4 5 0.24785 0.00639 0.109 FVAR 5 6 0.30632 0.00671 -0.021 FVAR 6 Mean shift/esd = 0.054 Maximum = -1.263 for z C13_a Max. shift = 0.023 A for C13_a Max. dU =-0.001 for C13_a Least-squares cycle 2 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1696 before cycle 2 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 2 Observed Target Error Sigma Restraint 1.8545 2.1000 -0.2455 0.0700 BUMP H13B_a H13B_a [ -x+1, y, -z+1 ] 1.8804 2.3000 -0.4196 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1219 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1450 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 2 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.148 0.037 0.044 0.045 0.000 0.000 0.000 0.016 0.017 0.005 0.000 GooF = S = 1.073; Restrained GooF = 0.885 for 1374 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41996 0.00157 -0.001 OSF 2 1.51244 0.00436 -0.046 FVAR 2 3 0.22863 0.00321 -0.114 FVAR 3 4 0.21694 0.00736 0.015 FVAR 4 5 0.24791 0.00637 0.010 FVAR 5 6 0.30637 0.00671 0.008 FVAR 6 Mean shift/esd = 0.028 Maximum = -0.337 for z C13_a Max. shift = 0.011 A for H49_d Max. dU = 0.000 for O49_d Least-squares cycle 3 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1698 before cycle 3 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 3 Observed Target Error Sigma Restraint 1.8698 2.1000 -0.2302 0.0700 BUMP H13B_a H13B_a [ -x+1, y, -z+1 ] 1.8887 2.3000 -0.4113 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1228 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1447 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 3 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.148 0.037 0.044 0.045 0.000 0.000 0.000 0.016 0.017 0.005 0.000 GooF = S = 1.074; Restrained GooF = 0.886 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41997 0.00158 0.009 OSF 2 1.51248 0.00436 0.009 FVAR 2 3 0.22827 0.00321 -0.112 FVAR 3 4 0.21730 0.00736 0.049 FVAR 4 5 0.24800 0.00638 0.014 FVAR 5 6 0.30637 0.00672 -0.001 FVAR 6 Mean shift/esd = 0.019 Maximum = 0.159 for U11 O49_d Max. shift = 0.011 A for H19_a Max. dU = 0.001 for O49_d Least-squares cycle 4 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1699 before cycle 4 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 4 Observed Target Error Sigma Restraint 1.8774 2.1000 -0.2226 0.0700 BUMP H13B_a H13B_a [ -x+1, y, -z+1 ] 1.8901 2.3000 -0.4099 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1228 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1448 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 4 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.142 0.036 0.044 0.045 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.075; Restrained GooF = 0.885 for 1374 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.001 OSF 2 1.51252 0.00436 0.010 FVAR 2 3 0.22793 0.00321 -0.106 FVAR 3 4 0.21770 0.00736 0.054 FVAR 4 5 0.24809 0.00636 0.015 FVAR 5 6 0.30629 0.00672 -0.011 FVAR 6 Mean shift/esd = 0.014 Maximum = -0.143 for x C48_d Max. shift = 0.004 A for H19_a Max. dU = 0.000 for C18_a Least-squares cycle 5 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1700 before cycle 5 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 5 Observed Target Error Sigma Restraint 1.8816 2.1000 -0.2184 0.0700 BUMP H13B_a H13B_a [ -x+1, y, -z+1 ] 1.8916 2.3000 -0.4084 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1227 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1447 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 5 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 16. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.045 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.076; Restrained GooF = 0.885 for 1374 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.001 OSF 2 1.51257 0.00436 0.011 FVAR 2 3 0.22763 0.00321 -0.095 FVAR 3 4 0.21801 0.00736 0.042 FVAR 4 5 0.24821 0.00637 0.018 FVAR 5 6 0.30616 0.00672 -0.020 FVAR 6 Mean shift/esd = 0.012 Maximum = -0.108 for x C48_d Max. shift = 0.004 A for H19_a Max. dU = 0.000 for C18_a Least-squares cycle 6 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1700 before cycle 6 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 6 Observed Target Error Sigma Restraint 1.8849 2.1000 -0.2151 0.0700 BUMP H13B_a H13B_a [ -x+1, y, -z+1 ] 1.8921 2.3000 -0.4079 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1227 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1445 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 6 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.144 0.036 0.044 0.045 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.076; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00158 0.000 OSF 2 1.51261 0.00436 0.009 FVAR 2 3 0.22736 0.00321 -0.084 FVAR 3 4 0.21832 0.00736 0.043 FVAR 4 5 0.24830 0.00637 0.015 FVAR 5 6 0.30601 0.00673 -0.022 FVAR 6 Mean shift/esd = 0.011 Maximum = -0.099 for x C48_d Max. shift = 0.005 A for H19_a Max. dU = 0.000 for C18_a Least-squares cycle 7 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1700 before cycle 7 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 7 Observed Target Error Sigma Restraint 1.8872 2.1000 -0.2128 0.0700 BUMP H13B_a H13B_a [ -x+1, y, -z+1 ] 1.8925 2.3000 -0.4075 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1227 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1444 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 7 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.144 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.076; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.002 OSF 2 1.51265 0.00436 0.009 FVAR 2 3 0.22712 0.00321 -0.074 FVAR 3 4 0.21859 0.00736 0.036 FVAR 4 5 0.24841 0.00637 0.016 FVAR 5 6 0.30588 0.00673 -0.020 FVAR 6 Mean shift/esd = 0.009 Maximum = -0.084 for x C48_d Max. shift = 0.005 A for H19_a Max. dU = 0.000 for C18_a Least-squares cycle 8 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1701 before cycle 8 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 8 Observed Target Error Sigma Restraint 1.8896 2.1000 -0.2104 0.0700 BUMP H13B_a H13B_a [ -x+1, y, -z+1 ] 1.8927 2.3000 -0.4073 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1227 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1443 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 8 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.143 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.076; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 -0.001 OSF 2 1.51268 0.00435 0.006 FVAR 2 3 0.22691 0.00320 -0.066 FVAR 3 4 0.21885 0.00737 0.035 FVAR 4 5 0.24850 0.00637 0.014 FVAR 5 6 0.30574 0.00673 -0.020 FVAR 6 Mean shift/esd = 0.008 Maximum = -0.076 for x C48_d Max. shift = 0.006 A for H19_a Max. dU = 0.000 for C18_a Least-squares cycle 9 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1701 before cycle 9 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 9 Observed Target Error Sigma Restraint 1.8929 2.3000 -0.4071 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1226 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1442 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 9 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.143 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.076; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.001 OSF 2 1.51271 0.00435 0.007 FVAR 2 3 0.22672 0.00320 -0.058 FVAR 3 4 0.21905 0.00737 0.027 FVAR 4 5 0.24859 0.00637 0.015 FVAR 5 6 0.30563 0.00673 -0.017 FVAR 6 Mean shift/esd = 0.007 Maximum = -0.063 for x C48_d Max. shift = 0.004 A for H19_a Max. dU = 0.000 for C18_a Least-squares cycle 10 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1701 before cycle 10 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 10 Observed Target Error Sigma Restraint 1.8931 2.3000 -0.4069 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1226 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1442 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 10 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.143 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.076; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 -0.001 OSF 2 1.51272 0.00435 0.004 FVAR 2 3 0.22656 0.00320 -0.052 FVAR 3 4 0.21926 0.00737 0.028 FVAR 4 5 0.24867 0.00637 0.012 FVAR 5 6 0.30551 0.00673 -0.017 FVAR 6 Mean shift/esd = 0.007 Maximum = -0.057 for x C48_d Max. shift = 0.004 A for H19_a Max. dU = 0.000 for C18_a Least-squares cycle 11 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1701 before cycle 11 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 11 Observed Target Error Sigma Restraint 1.8933 2.3000 -0.4067 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1226 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1441 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 11 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.142 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.076; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51275 0.00435 0.005 FVAR 2 3 0.22641 0.00320 -0.045 FVAR 3 4 0.21942 0.00737 0.022 FVAR 4 5 0.24875 0.00637 0.013 FVAR 5 6 0.30541 0.00673 -0.015 FVAR 6 Mean shift/esd = 0.006 Maximum = -0.049 for x C48_d Max. shift = 0.002 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 12 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1701 before cycle 12 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 12 Observed Target Error Sigma Restraint 1.8933 2.3000 -0.4067 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1226 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1440 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 12 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.142 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.076; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 -0.001 OSF 2 1.51276 0.00435 0.003 FVAR 2 3 0.22628 0.00320 -0.041 FVAR 3 4 0.21958 0.00737 0.022 FVAR 4 5 0.24882 0.00637 0.011 FVAR 5 6 0.30531 0.00674 -0.015 FVAR 6 Mean shift/esd = 0.005 Maximum = -0.045 for x C48_d Max. shift = 0.002 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 13 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1701 before cycle 13 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 13 Observed Target Error Sigma Restraint 1.8935 2.3000 -0.4065 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1227 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1440 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 13 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.142 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.076; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51278 0.00435 0.004 FVAR 2 3 0.22617 0.00320 -0.036 FVAR 3 4 0.21971 0.00737 0.018 FVAR 4 5 0.24889 0.00637 0.011 FVAR 5 6 0.30522 0.00674 -0.013 FVAR 6 Mean shift/esd = 0.005 Maximum = -0.038 for x C48_d Max. shift = 0.002 A for H49_d Max. dU = 0.000 for C35_c Least-squares cycle 14 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1701 before cycle 14 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 14 Observed Target Error Sigma Restraint 1.8935 2.3000 -0.4065 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1227 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1439 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 14 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.142 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51279 0.00435 0.002 FVAR 2 3 0.22606 0.00320 -0.032 FVAR 3 4 0.21984 0.00737 0.017 FVAR 4 5 0.24895 0.00637 0.010 FVAR 5 6 0.30514 0.00674 -0.013 FVAR 6 Mean shift/esd = 0.005 Maximum = -0.035 for x C48_d Max. shift = 0.002 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 15 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1701 before cycle 15 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 15 Observed Target Error Sigma Restraint 1.8937 2.3000 -0.4063 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1227 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1439 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 15 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.142 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.001 OSF 2 1.51280 0.00435 0.003 FVAR 2 3 0.22597 0.00320 -0.029 FVAR 3 4 0.21995 0.00738 0.015 FVAR 4 5 0.24901 0.00637 0.010 FVAR 5 6 0.30506 0.00674 -0.012 FVAR 6 Mean shift/esd = 0.004 Maximum = -0.030 for x C48_d Max. shift = 0.002 A for H49_d Max. dU = 0.000 for C35_c Least-squares cycle 16 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1701 before cycle 16 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 16 Observed Target Error Sigma Restraint 1.8937 2.3000 -0.4063 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1227 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1438 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 16 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.141 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 -0.001 OSF 2 1.51280 0.00435 0.001 FVAR 2 3 0.22589 0.00320 -0.026 FVAR 3 4 0.22005 0.00738 0.014 FVAR 4 5 0.24906 0.00637 0.008 FVAR 5 6 0.30499 0.00674 -0.011 FVAR 6 Mean shift/esd = 0.004 Maximum = -0.028 for x C48_d Max. shift = 0.002 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 17 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1701 before cycle 17 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 17 Observed Target Error Sigma Restraint 1.8937 2.3000 -0.4063 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1227 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1438 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 17 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.141 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51281 0.00435 0.002 FVAR 2 3 0.22582 0.00320 -0.023 FVAR 3 4 0.22014 0.00738 0.012 FVAR 4 5 0.24912 0.00637 0.008 FVAR 5 6 0.30492 0.00674 -0.010 FVAR 6 Mean shift/esd = 0.003 Maximum = -0.024 for x C48_d Max. shift = 0.002 A for H49_d Max. dU = 0.000 for C35_c Least-squares cycle 18 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1701 before cycle 18 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 18 Observed Target Error Sigma Restraint 1.8937 2.3000 -0.4063 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1227 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1438 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 18 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.141 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51282 0.00435 0.001 FVAR 2 3 0.22575 0.00320 -0.021 FVAR 3 4 0.22023 0.00738 0.012 FVAR 4 5 0.24916 0.00638 0.007 FVAR 5 6 0.30485 0.00674 -0.010 FVAR 6 Mean shift/esd = 0.003 Maximum = -0.023 for x C48_d Max. shift = 0.002 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 19 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 19 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 19 Observed Target Error Sigma Restraint 1.8939 2.3000 -0.4061 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1227 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1437 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 19 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.141 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.001 OSF 2 1.51283 0.00435 0.002 FVAR 2 3 0.22569 0.00320 -0.019 FVAR 3 4 0.22030 0.00738 0.010 FVAR 4 5 0.24921 0.00637 0.007 FVAR 5 6 0.30480 0.00674 -0.009 FVAR 6 Mean shift/esd = 0.003 Maximum = -0.020 for x C48_d Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C35_c Least-squares cycle 20 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 20 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 20 Observed Target Error Sigma Restraint 1.8939 2.3000 -0.4061 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1228 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1437 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 20 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.141 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51283 0.00435 0.001 FVAR 2 3 0.22564 0.00320 -0.017 FVAR 3 4 0.22037 0.00738 0.010 FVAR 4 5 0.24925 0.00638 0.006 FVAR 5 6 0.30474 0.00674 -0.008 FVAR 6 Mean shift/esd = 0.003 Maximum = -0.018 for x C48_d Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 21 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 21 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 21 Observed Target Error Sigma Restraint 1.8939 2.3000 -0.4061 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1228 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1437 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 21 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.141 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51284 0.00435 0.001 FVAR 2 3 0.22559 0.00320 -0.015 FVAR 3 4 0.22043 0.00738 0.008 FVAR 4 5 0.24928 0.00638 0.006 FVAR 5 6 0.30469 0.00674 -0.007 FVAR 6 Mean shift/esd = 0.003 Maximum = -0.017 for x C48_d Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C35_c Least-squares cycle 22 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 22 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 22 Observed Target Error Sigma Restraint 1.8939 2.3000 -0.4061 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1228 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1437 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 22 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.141 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51284 0.00435 0.001 FVAR 2 3 0.22555 0.00320 -0.014 FVAR 3 4 0.22049 0.00738 0.008 FVAR 4 5 0.24932 0.00638 0.005 FVAR 5 6 0.30464 0.00675 -0.007 FVAR 6 Mean shift/esd = 0.002 Maximum = -0.016 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 23 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 23 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 23 Observed Target Error Sigma Restraint 1.8941 2.3000 -0.4059 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1228 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1436 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 23 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.141 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51284 0.00435 0.001 FVAR 2 3 0.22551 0.00320 -0.012 FVAR 3 4 0.22053 0.00738 0.007 FVAR 4 5 0.24935 0.00638 0.005 FVAR 5 6 0.30460 0.00675 -0.006 FVAR 6 Mean shift/esd = 0.002 Maximum = -0.013 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C35_c Least-squares cycle 24 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 24 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 24 Observed Target Error Sigma Restraint 1.8941 2.3000 -0.4059 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1228 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1436 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 24 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.141 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51284 0.00435 0.000 FVAR 2 3 0.22547 0.00320 -0.011 FVAR 3 4 0.22058 0.00738 0.007 FVAR 4 5 0.24938 0.00638 0.005 FVAR 5 6 0.30456 0.00675 -0.006 FVAR 6 Mean shift/esd = 0.002 Maximum = -0.014 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 25 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 25 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 25 Observed Target Error Sigma Restraint 1.8941 2.3000 -0.4059 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1228 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1436 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 25 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.141 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51285 0.00435 0.001 FVAR 2 3 0.22544 0.00320 -0.010 FVAR 3 4 0.22063 0.00738 0.006 FVAR 4 5 0.24941 0.00638 0.005 FVAR 5 6 0.30452 0.00675 -0.006 FVAR 6 Mean shift/esd = 0.002 Maximum = -0.012 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 26 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 26 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 26 Observed Target Error Sigma Restraint 1.8941 2.3000 -0.4059 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1228 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1436 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 26 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.141 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51285 0.00435 0.000 FVAR 2 3 0.22541 0.00320 -0.009 FVAR 3 4 0.22067 0.00738 0.005 FVAR 4 5 0.24944 0.00638 0.004 FVAR 5 6 0.30448 0.00675 -0.005 FVAR 6 Mean shift/esd = 0.002 Maximum = -0.012 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 27 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 27 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 27 Observed Target Error Sigma Restraint 1.8941 2.3000 -0.4059 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1228 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1436 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 27 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51285 0.00435 0.001 FVAR 2 3 0.22538 0.00320 -0.008 FVAR 3 4 0.22070 0.00738 0.005 FVAR 4 5 0.24946 0.00638 0.004 FVAR 5 6 0.30445 0.00675 -0.005 FVAR 6 Mean shift/esd = 0.002 Maximum = -0.011 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 28 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 28 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 28 Observed Target Error Sigma Restraint 1.8941 2.3000 -0.4059 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1436 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 28 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51285 0.00435 0.000 FVAR 2 3 0.22536 0.00320 -0.008 FVAR 3 4 0.22073 0.00738 0.005 FVAR 4 5 0.24948 0.00638 0.004 FVAR 5 6 0.30442 0.00675 -0.005 FVAR 6 Mean shift/esd = 0.002 Maximum = -0.011 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 29 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 29 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 29 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 29 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.001 OSF 2 1.51286 0.00435 0.000 FVAR 2 3 0.22533 0.00320 -0.007 FVAR 3 4 0.22076 0.00738 0.004 FVAR 4 5 0.24951 0.00638 0.003 FVAR 5 6 0.30439 0.00675 -0.004 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.009 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C35_c Least-squares cycle 30 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 30 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 30 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 30 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51286 0.00435 0.000 FVAR 2 3 0.22531 0.00320 -0.007 FVAR 3 4 0.22079 0.00738 0.004 FVAR 4 5 0.24952 0.00638 0.003 FVAR 5 6 0.30436 0.00675 -0.004 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.009 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 31 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 31 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 31 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 31 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51286 0.00435 0.001 FVAR 2 3 0.22529 0.00320 -0.006 FVAR 3 4 0.22082 0.00738 0.003 FVAR 4 5 0.24954 0.00638 0.003 FVAR 5 6 0.30434 0.00675 -0.004 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.008 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 32 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 32 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 32 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 32 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51286 0.00435 0.000 FVAR 2 3 0.22528 0.00320 -0.006 FVAR 3 4 0.22084 0.00738 0.003 FVAR 4 5 0.24956 0.00638 0.002 FVAR 5 6 0.30432 0.00675 -0.003 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.008 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 33 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 33 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 33 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 33 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51286 0.00435 0.000 FVAR 2 3 0.22526 0.00320 -0.005 FVAR 3 4 0.22086 0.00738 0.003 FVAR 4 5 0.24958 0.00638 0.003 FVAR 5 6 0.30429 0.00675 -0.003 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.007 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 34 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 34 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 34 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 34 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51286 0.00435 0.000 FVAR 2 3 0.22525 0.00320 -0.005 FVAR 3 4 0.22088 0.00738 0.003 FVAR 4 5 0.24959 0.00638 0.002 FVAR 5 6 0.30427 0.00675 -0.003 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.007 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 35 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 35 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 35 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 35 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51286 0.00435 0.000 FVAR 2 3 0.22523 0.00320 -0.004 FVAR 3 4 0.22090 0.00738 0.002 FVAR 4 5 0.24961 0.00638 0.002 FVAR 5 6 0.30425 0.00675 -0.003 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.007 for x B3 Max. shift = 0.001 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 36 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 36 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 36 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 36 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.885 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51286 0.00435 0.000 FVAR 2 3 0.22522 0.00320 -0.004 FVAR 3 4 0.22092 0.00738 0.002 FVAR 4 5 0.24962 0.00638 0.002 FVAR 5 6 0.30424 0.00675 -0.003 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.006 for x B3 Max. shift = 0.000 A for H49_d Max. dU = 0.000 for C18_a Least-squares cycle 37 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 37 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 37 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 37 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51286 0.00435 0.000 FVAR 2 3 0.22521 0.00320 -0.004 FVAR 3 4 0.22093 0.00738 0.002 FVAR 4 5 0.24963 0.00638 0.002 FVAR 5 6 0.30422 0.00675 -0.003 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.006 for x B3 Max. shift = 0.000 A for H49_d Max. dU = 0.000 for O39_c Least-squares cycle 38 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 38 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 38 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 38 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51286 0.00435 0.000 FVAR 2 3 0.22520 0.00320 -0.003 FVAR 3 4 0.22095 0.00738 0.002 FVAR 4 5 0.24964 0.00638 0.002 FVAR 5 6 0.30420 0.00675 -0.002 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.006 for x B3 Max. shift = 0.000 A for H49_d Max. dU = 0.000 for O39_c Least-squares cycle 39 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 39 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 39 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 39 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51286 0.00435 0.000 FVAR 2 3 0.22519 0.00320 -0.003 FVAR 3 4 0.22096 0.00738 0.002 FVAR 4 5 0.24966 0.00638 0.002 FVAR 5 6 0.30419 0.00675 -0.002 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.005 for x B3 Max. shift = 0.000 A for H49_d Max. dU = 0.000 for C16_a Least-squares cycle 40 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 40 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 40 Observed Target Error Sigma Restraint 1.8943 2.3000 -0.4057 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 40 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51286 0.00435 0.000 FVAR 2 3 0.22518 0.00320 -0.003 FVAR 3 4 0.22097 0.00738 0.002 FVAR 4 5 0.24967 0.00638 0.002 FVAR 5 6 0.30418 0.00675 -0.002 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.005 for x B3 Max. shift = 0.000 A for H49_d Max. dU = 0.000 for O39_c Least-squares cycle 41 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 41 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 41 Observed Target Error Sigma Restraint 1.8945 2.3000 -0.4055 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 41 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51287 0.00435 0.000 FVAR 2 3 0.22517 0.00320 -0.003 FVAR 3 4 0.22099 0.00738 0.001 FVAR 4 5 0.24968 0.00638 0.002 FVAR 5 6 0.30416 0.00675 -0.002 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.004 for x B3 Max. shift = 0.000 A for H49_d Max. dU = 0.000 for C14_a Least-squares cycle 42 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 42 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 42 Observed Target Error Sigma Restraint 1.8944 2.3000 -0.4056 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 42 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51287 0.00435 0.000 FVAR 2 3 0.22516 0.00320 -0.003 FVAR 3 4 0.22100 0.00738 0.001 FVAR 4 5 0.24969 0.00638 0.001 FVAR 5 6 0.30415 0.00675 -0.002 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.005 for x B3 Max. shift = 0.000 A for H49_d Max. dU = 0.000 for O39_c Least-squares cycle 43 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 43 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 43 Observed Target Error Sigma Restraint 1.8945 2.3000 -0.4055 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 43 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51287 0.00435 0.000 FVAR 2 3 0.22515 0.00320 -0.002 FVAR 3 4 0.22101 0.00738 0.001 FVAR 4 5 0.24970 0.00638 0.001 FVAR 5 6 0.30414 0.00675 -0.002 FVAR 6 Mean shift/esd = 0.001 Maximum = 0.004 for x C25_b Max. shift = 0.000 A for H49_d Max. dU = 0.000 for O39_c Least-squares cycle 44 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 44 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 44 Observed Target Error Sigma Restraint 1.8945 2.3000 -0.4055 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 44 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51287 0.00435 0.000 FVAR 2 3 0.22514 0.00320 -0.002 FVAR 3 4 0.22101 0.00738 0.001 FVAR 4 5 0.24970 0.00638 0.001 FVAR 5 6 0.30413 0.00675 -0.001 FVAR 6 Mean shift/esd = 0.001 Maximum = -0.004 for x B3 Max. shift = 0.000 A for H19_a Max. dU = 0.000 for O39_c Least-squares cycle 45 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 45 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 45 Observed Target Error Sigma Restraint 1.8945 2.3000 -0.4055 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 45 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51287 0.00435 0.000 FVAR 2 3 0.22514 0.00320 -0.002 FVAR 3 4 0.22102 0.00739 0.001 FVAR 4 5 0.24971 0.00638 0.001 FVAR 5 6 0.30412 0.00675 -0.002 FVAR 6 Mean shift/esd = 0.001 Maximum = 0.004 for x C25_b Max. shift = 0.000 A for H49_d Max. dU = 0.000 for O39_c Least-squares cycle 46 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 46 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 46 Observed Target Error Sigma Restraint 1.8945 2.3000 -0.4055 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 46 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51287 0.00435 0.000 FVAR 2 3 0.22513 0.00320 -0.002 FVAR 3 4 0.22103 0.00739 0.001 FVAR 4 5 0.24972 0.00638 0.001 FVAR 5 6 0.30411 0.00675 -0.001 FVAR 6 Mean shift/esd = 0.000 Maximum = -0.004 for x B3 Max. shift = 0.000 A for H49_d Max. dU = 0.000 for O39_c Least-squares cycle 47 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 47 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 47 Observed Target Error Sigma Restraint 1.8945 2.3000 -0.4055 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1229 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 47 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51287 0.00435 0.000 FVAR 2 3 0.22513 0.00320 -0.002 FVAR 3 4 0.22104 0.00738 0.001 FVAR 4 5 0.24973 0.00638 0.001 FVAR 5 6 0.30410 0.00675 -0.001 FVAR 6 Mean shift/esd = 0.000 Maximum = -0.003 for x B3 Max. shift = 0.000 A for H49_d Max. dU = 0.000 for O39_c Least-squares cycle 48 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 48 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 48 Observed Target Error Sigma Restraint 1.8945 2.3000 -0.4055 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1230 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 48 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51287 0.00435 0.000 FVAR 2 3 0.22512 0.00320 -0.002 FVAR 3 4 0.22105 0.00738 0.001 FVAR 4 5 0.24973 0.00638 0.001 FVAR 5 6 0.30409 0.00675 -0.001 FVAR 6 Mean shift/esd = 0.000 Maximum = -0.003 for x B3 Max. shift = 0.000 A for H19_a Max. dU = 0.000 for O39_c Least-squares cycle 49 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 49 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 49 Observed Target Error Sigma Restraint 1.8945 2.3000 -0.4055 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1230 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 49 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51287 0.00435 0.000 FVAR 2 3 0.22512 0.00320 -0.002 FVAR 3 4 0.22105 0.00738 0.001 FVAR 4 5 0.24974 0.00638 0.001 FVAR 5 6 0.30409 0.00675 -0.001 FVAR 6 Mean shift/esd = 0.000 Maximum = -0.003 for U12 B1 Max. shift = 0.000 A for H49_d Max. dU = 0.000 for C14_a Least-squares cycle 50 Maximum vector length = 511 Memory required = 8812 / 620470 wR2 = 0.1702 before cycle 50 for 1932 data and 473 / 473 parameters Disagreeable restraints before cycle 50 Observed Target Error Sigma Restraint 1.8945 2.3000 -0.4055 0.0700 BUMP O49_d O49_d [ -x+1, y, -z ] 0.1230 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 50 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 15. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.140 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.884 for 1373 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 N value esd shift/esd parameter 1 0.41998 0.00157 0.000 OSF 2 1.51287 0.00435 0.000 FVAR 2 3 0.22511 0.00320 -0.001 FVAR 3 4 0.22106 0.00739 0.001 FVAR 4 5 0.24974 0.00638 0.001 FVAR 5 6 0.30408 0.00675 -0.001 FVAR 6 Mean shift/esd = 0.000 Maximum = -0.003 for x B3 Max. shift = 0.000 A for H49_d Max. dU = 0.000 for O39_c Largest correlation matrix elements 0.838 U23 O3 / U23 O1 0.781 U12 O8 / U12 O7 -0.761 z B3 / z B2 -0.813 U11 O8 / U11 O7 -0.781 U11 O3 / U11 O1 0.756 U23 O8 / U23 O7 -0.798 U11 B3 / U11 B2 0.778 z O29_b / z C28_b -0.752 z O8 / z O7 -0.796 x B3 / x B2 -0.777 U22 O3 / U22 O1 -0.748 U13 O3 / U13 O1 -0.792 U33 O8 / U33 O7 0.774 z C25_b / z C24_b -0.747 z O3 / z O1 0.788 U12 O3 / U12 O1 -0.770 x O3 / x O1 -0.745 U33 B3 / U33 B2 0.786 y B3 / y B2 -0.768 U13 O8 / U13 O7 -0.744 U33 O3 / U33 O1 0.782 U23 B3 / U23 B2 0.765 U12 B3 / U12 B2 -0.741 x O8 / x O7 Idealized hydrogen atom generation before cycle 51 Name x y z AFIX d(X-H) shift Bonded to Conformation determined by H7 0.3180 0.3600 0.6170 147 0.840 0.000 O7 B2 H7 H8 0.3008 0.8799 0.6412 147 0.840 0.000 O8 B3 H8 H9 0.0896 0.6389 -0.0337 147 0.840 0.000 O9 B4 H9 H10 -0.0762 0.6506 0.3915 147 0.840 0.000 O10 B5 H10 H11 0.3132 0.6074 0.1694 13 0.930 0.000 N11_a C17_a C12_a C16_a H12A 0.4639 0.5494 0.2931 23 0.990 0.000 C12_a C13_a N11_a H12B 0.5075 0.6386 0.1996 23 0.990 0.000 C12_a C13_a N11_a H13A 0.4012 0.6965 0.3958 23 0.990 0.000 C13_a C14_a C12_a H13B 0.5074 0.7320 0.4061 23 0.990 0.000 C13_a C14_a C12_a H14A 0.4706 0.8772 0.2643 23 0.990 0.000 C14_a C13_a C15_a H14B 0.3899 0.8801 0.3472 23 0.990 0.000 C14_a C13_a C15_a H15A 0.2777 0.8376 0.1579 23 0.990 0.000 C15_a C16_a C14_a H15B 0.3478 0.9097 0.0877 23 0.990 0.000 C15_a C16_a C14_a H16A 0.4018 0.7489 0.0060 23 0.990 0.000 C16_a C15_a N11_a H16B 0.2910 0.7306 -0.0266 23 0.990 0.000 C16_a C15_a N11_a H17A 0.2995 0.5161 -0.0363 23 0.990 0.000 C17_a C18_a N11_a H17B 0.4009 0.5600 -0.0465 23 0.990 0.000 C17_a C18_a N11_a H18A 0.4706 0.4324 0.1349 23 0.990 0.000 C18_a C17_a O19_a H18B 0.4048 0.3614 0.0070 23 0.990 0.000 C18_a C17_a O19_a H19 0.2868 0.3733 0.1306 147 0.840 0.000 O19_a C18_a H19_a H21 0.3052 0.6262 0.1907 13 0.930 0.000 N21_b C27_b C26_b C22_b H22A 0.4502 0.6850 0.3390 23 0.990 0.000 C22_b N21_b C23_b H22B 0.4990 0.6297 0.2241 23 0.990 0.000 C22_b N21_b C23_b H23A 0.5009 0.4693 0.3476 23 0.990 0.000 C23_b C24_b C22_b H23B 0.4189 0.5136 0.4158 23 0.990 0.000 C23_b C24_b C22_b H24A 0.3082 0.4385 0.2491 23 0.990 0.000 C24_b C23_b C25_b H24B 0.3898 0.3443 0.2597 23 0.990 0.000 C24_b C23_b C25_b H25A 0.4264 0.4149 0.0579 23 0.990 0.000 C25_b C26_b C24_b H25B 0.3158 0.3933 0.0218 23 0.990 0.000 C25_b C26_b C24_b H26A 0.2887 0.5714 -0.0368 23 0.990 0.000 C26_b C25_b N21_b H26B 0.3990 0.5880 -0.0204 23 0.990 0.000 C26_b C25_b N21_b H27A 0.3279 0.7711 -0.0011 23 0.990 0.000 C27_b C28_b N21_b H27B 0.2858 0.8023 0.1305 23 0.990 0.000 C27_b C28_b N21_b H28A 0.4141 0.9194 0.1202 23 0.990 0.000 C28_b C27_b O29_b H28B 0.4785 0.8052 0.1370 23 0.990 0.000 C28_b C27_b O29_b H29 0.4988 0.8574 0.3581 147 0.840 0.000 O29_b C28_b H29_b H31 0.2988 0.6117 0.1811 13 0.930 0.000 N31_c C37_c C36_c C32_c H32A 0.4174 0.6478 0.0038 23 0.990 0.000 C32_c C33_c N31_c H32B 0.3067 0.6289 -0.0513 23 0.990 0.000 C32_c C33_c N31_c H33A 0.3881 0.8307 0.0134 23 0.990 0.000 C33_c C34_c C32_c H33B 0.2786 0.8075 -0.0116 23 0.990 0.000 C33_c C34_c C32_c H34A 0.2823 0.8131 0.2121 23 0.990 0.000 C34_c C33_c C35_c H34B 0.3567 0.9114 0.1971 23 0.990 0.000 C34_c C33_c C35_c H35A 0.4808 0.7985 0.2977 23 0.990 0.000 C35_c C36_c C34_c H35B 0.4083 0.7759 0.3921 23 0.990 0.000 C35_c C36_c C34_c H36A 0.4234 0.5961 0.3671 23 0.990 0.000 C36_c C35_c N31_c H36B 0.4910 0.6190 0.2641 23 0.990 0.000 C36_c C35_c N31_c H37A 0.3033 0.4322 0.1900 23 0.990 0.000 C37_c C38_c N31_c H37B 0.3279 0.4457 0.0406 23 0.990 0.000 C37_c C38_c N31_c H38A 0.4320 0.3225 0.1902 23 0.990 0.000 C38_c C37_c O39_c H38B 0.4628 0.4289 0.2973 23 0.990 0.000 C38_c C37_c O39_c H39 0.5427 0.3898 0.1021 147 0.840 0.000 O39_c C38_c H39_c H41 0.3118 0.6453 0.2046 13 0.930 0.000 N41_d C47_d C46_d C42_d H42A 0.3159 0.6467 -0.0279 23 0.990 0.000 C42_d C43_d N41_d H42B 0.4256 0.6158 0.0136 23 0.990 0.000 C42_d C43_d N41_d H43A 0.2781 0.4644 0.0479 23 0.990 0.000 C43_d C44_d C42_d H43B 0.3411 0.4449 -0.0620 23 0.990 0.000 C43_d C44_d C42_d H44A 0.4721 0.4106 0.1229 23 0.990 0.000 C44_d C43_d C45_d H44B 0.3895 0.3200 0.1274 23 0.990 0.000 C44_d C43_d C45_d H45A 0.3422 0.4390 0.3014 23 0.990 0.000 C45_d C46_d C44_d H45B 0.4497 0.4011 0.3585 23 0.990 0.000 C45_d C46_d C44_d H46A 0.4992 0.5778 0.2879 23 0.990 0.000 C46_d C45_d N41_d H46B 0.4322 0.6003 0.3918 23 0.990 0.000 C46_d C45_d N41_d H47A 0.3808 0.8064 0.2712 23 0.990 0.000 C47_d C48_d N41_d H47B 0.4772 0.7600 0.2456 23 0.990 0.000 C47_d C48_d N41_d H48A 0.4282 0.9145 0.1187 23 0.990 0.000 C48_d C47_d O49_d H48B 0.3305 0.8545 0.0505 23 0.990 0.000 C48_d C47_d O49_d H49 0.3893 0.7928 -0.1094 147 0.840 0.000 O49_d C48_d H49_d c2 in C2 ATOM x y z sof U11 U22 U33 U23 U13 U12 Ueq B1 0.19001 0.62161 0.41343 1.00000 0.01937 0.03431 0.01880 0.00049 0.00113 -0.00589 0.02475 0.00870 0.00018 0.00070 0.00027 0.00000 0.00114 0.00144 0.00114 0.00279 0.00090 0.00281 0.00056 B2 0.29870 0.51785 0.61025 1.00000 0.02911 0.03330 0.02221 0.00339 -0.00965 0.00550 0.03090 0.01174 0.00045 0.00059 0.00062 0.00000 0.00303 0.00282 0.00250 0.00234 0.00208 0.00242 0.00125 B3 0.29837 0.72528 0.60707 1.00000 0.03068 0.04117 0.03451 0.00364 -0.00277 0.00572 0.03726 0.01403 0.00050 0.00068 0.00072 0.00000 0.00331 0.00330 0.00311 0.00281 0.00241 0.00272 0.00139 B4 0.12292 0.62142 0.15506 1.00000 0.02121 0.04656 0.02056 0.00305 0.00204 -0.00315 0.02995 0.00996 0.00019 0.00078 0.00029 0.00000 0.00122 0.00170 0.00124 0.00325 0.00097 0.00322 0.00063 B5 0.01821 0.62083 0.30785 1.00000 0.01961 0.08480 0.01948 0.00974 0.00096 -0.00852 0.04193 0.01280 0.00021 0.00103 0.00031 0.00000 0.00128 0.00274 0.00136 0.00392 0.00105 0.00383 0.00092 O1 0.23396 0.51428 0.48355 1.00000 0.02225 0.03346 0.02346 0.00111 -0.00697 0.00371 0.02851 0.00619 0.00024 0.00029 0.00036 0.00000 0.00179 0.00204 0.00171 0.00173 0.00131 0.00152 0.00079 O2 0.32967 0.61866 0.67417 1.00000 0.04460 0.03861 0.03037 0.00286 -0.01781 0.00140 0.04242 0.00689 0.00015 0.00053 0.00021 0.00000 0.00114 0.00112 0.00099 0.00233 0.00084 0.00248 0.00054 O3 0.23595 0.72470 0.48276 1.00000 0.02886 0.03482 0.01785 0.00041 0.00153 0.00312 0.02787 0.00658 0.00025 0.00031 0.00034 0.00000 0.00197 0.00204 0.00156 0.00165 0.00133 0.00157 0.00076 O4 0.19733 0.62018 0.26696 1.00000 0.01835 0.04087 0.01935 0.00428 0.00090 -0.00320 0.02681 0.00580 0.00011 0.00045 0.00017 0.00000 0.00076 0.00100 0.00080 0.00194 0.00061 0.00193 0.00041 O5 0.03235 0.61919 0.17295 1.00000 0.01858 0.10294 0.01451 -0.00173 0.00104 0.00063 0.04584 0.00826 0.00012 0.00068 0.00019 0.00000 0.00086 0.00192 0.00081 0.00258 0.00065 0.00275 0.00063 O6 0.09107 0.62015 0.42025 1.00000 0.01860 0.04841 0.01571 -0.00264 0.00164 0.00069 0.02800 0.00566 0.00011 0.00045 0.00017 0.00000 0.00078 0.00108 0.00075 0.00196 0.00059 0.00203 0.00041 O7 0.33611 0.41588 0.67215 1.00000 0.06190 0.04108 0.04598 0.00524 -0.03371 0.00199 0.05759 0.00863 0.00037 0.00041 0.00053 0.00000 0.00358 0.00239 0.00297 0.00200 0.00241 0.00230 0.00159 H7 0.31798 0.35995 0.61701 1.00000 0.08639 0.00000 0.00000 O8 0.33398 0.82236 0.67523 1.00000 0.06431 0.03610 0.03737 0.00464 -0.02245 -0.00549 0.05183 0.00808 0.00035 0.00039 0.00047 0.00000 0.00344 0.00205 0.00256 0.00185 0.00216 0.00221 0.00137 H8 0.30084 0.87988 0.64120 1.00000 0.07774 0.00000 0.00000 O9 0.13881 0.62014 0.02546 1.00000 0.02089 0.08159 0.01680 -0.00055 0.00094 0.00430 0.04037 0.00751 0.00012 0.00059 0.00018 0.00000 0.00083 0.00161 0.00083 0.00255 0.00065 0.00264 0.00055 H9 0.08958 0.63891 -0.03367 1.00000 0.06056 0.00000 0.00000 O10 -0.07180 0.61963 0.31582 1.00000 0.01994 0.22433 0.01728 -0.00634 0.00176 -0.00285 0.08764 0.01257 0.00015 0.00108 0.00022 0.00000 0.00100 0.00438 0.00099 0.00465 0.00079 0.00467 0.00136 H10 -0.07619 0.65059 0.39152 1.00000 0.13146 0.00000 0.00000 N11_a 0.36317 0.62114 0.12891 0.22511 0.03537 0.06783 0.04531 -0.00790 0.00970 0.00145 0.04950 0.03405 0.00140 0.00177 0.00186 0.00320 0.00599 0.00709 0.00724 0.00763 0.00622 0.00788 0.00380 H11_a 0.31317 0.60738 0.16943 0.22511 0.05940 0.00320 0.00000 C12_a 0.45384 0.62455 0.24198 0.22511 0.03870 0.07414 0.03799 -0.00452 0.00657 0.00639 0.05072 0.04078 0.00169 0.00235 0.00212 0.00320 0.00734 0.00780 0.00735 0.00827 0.00616 0.00868 0.00457 H12A_a 0.46388 0.54937 0.29307 0.22511 0.06087 0.00320 0.00000 H12B_a 0.50749 0.63864 0.19962 0.22511 0.06087 0.00320 0.00000 C13_a 0.44552 0.72150 0.33995 0.22511 0.05359 0.07293 0.07291 -0.00343 0.02073 0.00330 0.06553 0.04332 0.00201 0.00214 0.00168 0.00320 0.00955 0.01007 0.01010 0.00899 0.00847 0.00949 0.00520 H13A_a 0.40118 0.69651 0.39578 0.22511 0.07864 0.00320 0.00000 H13B_a 0.50737 0.73203 0.40608 0.22511 0.07864 0.00320 0.00000 C14_a 0.41472 0.83514 0.27800 0.22511 0.07096 0.08246 0.07314 -0.00253 -0.00078 -0.00083 0.07860 0.04977 0.00264 0.00215 0.00277 0.00320 0.01073 0.01019 0.01047 0.01008 0.00997 0.01033 0.00587 H14A_a 0.47059 0.87724 0.26425 0.22511 0.09431 0.00320 0.00000 H14B_a 0.38993 0.88010 0.34725 0.22511 0.09431 0.00320 0.00000 C15_a 0.34082 0.83709 0.13880 0.22511 0.06601 0.08555 0.05534 0.01215 0.01000 -0.01481 0.06975 0.05203 0.00228 0.00213 0.00269 0.00320 0.00900 0.00938 0.00995 0.00908 0.00912 0.00909 0.00523 H15A_a 0.27775 0.83760 0.15793 0.22511 0.08370 0.00320 0.00000 H15B_a 0.34775 0.90973 0.08767 0.22511 0.08370 0.00320 0.00000 C16_a 0.34866 0.73599 0.04974 0.22511 0.04837 0.07487 0.04789 0.01519 0.01030 -0.01866 0.05726 0.04517 0.00205 0.00189 0.00210 0.00320 0.00783 0.00837 0.00772 0.00745 0.00711 0.00821 0.00437 H16A_a 0.40184 0.74887 0.00599 0.22511 0.06871 0.00320 0.00000 H16B_a 0.29095 0.73060 -0.02658 0.22511 0.06871 0.00320 0.00000 C17_a 0.36433 0.53041 0.01859 0.22511 0.04435 0.06261 0.05372 0.00022 0.02080 -0.01131 0.05202 0.04007 0.00183 0.00167 0.00199 0.00320 0.00789 0.00852 0.00759 0.00748 0.00667 0.00786 0.00423 H17A_a 0.29949 0.51608 -0.03628 0.22511 0.06243 0.00320 0.00000 H17B_a 0.40095 0.56004 -0.04654 0.22511 0.06243 0.00320 0.00000 C18_a 0.40530 0.42054 0.08063 0.22511 0.05532 0.06766 0.06134 0.00960 0.00799 -0.01416 0.06246 0.06362 0.00213 0.00185 0.00316 0.00320 0.00975 0.00921 0.01038 0.00893 0.00912 0.00858 0.00521 H18A_a 0.47063 0.43242 0.13494 0.22511 0.07496 0.00320 0.00000 H18B_a 0.40480 0.36136 0.00700 0.22511 0.07496 0.00320 0.00000 O19_a 0.34201 0.38191 0.17825 0.22511 0.03890 0.03643 0.04566 0.00562 0.00889 -0.00213 0.04055 0.03221 0.00117 0.00128 0.00169 0.00320 0.00480 0.00470 0.00504 0.00364 0.00378 0.00368 0.00348 H19_a 0.28679 0.37325 0.13065 0.22511 0.06082 0.00320 0.00000 N21_b 0.35514 0.64546 0.15222 0.22106 0.04309 0.05841 0.04602 -0.00074 0.01313 -0.00388 0.04876 0.03994 0.00185 0.00151 0.00234 0.00739 0.00512 0.00505 0.00515 0.00383 0.00372 0.00385 0.00400 H21_b 0.30516 0.62621 0.19065 0.22106 0.05851 0.00739 0.00000 C22_b 0.44376 0.62494 0.26484 0.22106 0.02994 0.07310 0.03561 0.00609 0.00686 0.00279 0.04639 0.04038 0.00186 0.00204 0.00274 0.00739 0.00766 0.00793 0.00738 0.00806 0.00677 0.00810 0.00488 H22A_b 0.45022 0.68503 0.33898 0.22106 0.05567 0.00739 0.00000 H22B_b 0.49900 0.62972 0.22407 0.22106 0.05567 0.00739 0.00000 C23_b 0.43790 0.50518 0.32626 0.22106 0.04368 0.07247 0.06637 0.00657 0.02727 0.00227 0.05845 0.04667 0.00187 0.00213 0.00234 0.00739 0.00875 0.00980 0.00921 0.00888 0.00781 0.00913 0.00472 H23A_b 0.50095 0.46926 0.34759 0.22106 0.07014 0.00739 0.00000 H23B_b 0.41886 0.51361 0.41585 0.22106 0.07014 0.00739 0.00000 C24_b 0.37149 0.42593 0.23342 0.22106 0.05752 0.08711 0.07280 -0.01003 0.00004 0.02442 0.07513 0.05123 0.00205 0.00218 0.00283 0.00739 0.01053 0.01012 0.01084 0.00973 0.00965 0.00914 0.00548 H24A_b 0.30821 0.43847 0.24912 0.22106 0.09016 0.00739 0.00000 H24B_b 0.38978 0.34433 0.25972 0.22106 0.09016 0.00739 0.00000 C25_b 0.36692 0.44243 0.07709 0.22106 0.05797 0.07366 0.05515 0.00233 0.00600 0.00749 0.06355 0.05433 0.00266 0.00194 0.00260 0.00739 0.00996 0.00891 0.00919 0.00856 0.00889 0.00894 0.00514 H25A_b 0.42640 0.41491 0.05790 0.22106 0.07626 0.00739 0.00000 H25B_b 0.31581 0.39333 0.02185 0.22106 0.07626 0.00739 0.00000 C26_b 0.35088 0.56470 0.02963 0.22106 0.05066 0.06002 0.05454 -0.00307 0.01454 -0.00012 0.05475 0.05326 0.00281 0.00190 0.00238 0.00739 0.00562 0.00564 0.00545 0.00403 0.00385 0.00415 0.00451 H26A_b 0.28874 0.57137 -0.03677 0.22106 0.06570 0.00739 0.00000 H26B_b 0.39899 0.58799 -0.02036 0.22106 0.06570 0.00739 0.00000 C27_b 0.34078 0.76924 0.10257 0.22106 0.05294 0.06529 0.03494 -0.00710 0.00074 0.00015 0.05273 0.03608 0.00173 0.00163 0.00242 0.00739 0.00777 0.00795 0.00820 0.00734 0.00771 0.00744 0.00452 H27A_b 0.32789 0.77113 -0.00111 0.22106 0.06327 0.00739 0.00000 H27B_b 0.28578 0.80227 0.13051 0.22106 0.06327 0.00739 0.00000 C28_b 0.42311 0.84020 0.16167 0.22106 0.06241 0.08462 0.05498 0.01477 0.00856 -0.02302 0.06828 0.04244 0.00214 0.00260 0.00273 0.00739 0.00929 0.00925 0.00907 0.00915 0.00875 0.00841 0.00511 H28A_b 0.41407 0.91936 0.12023 0.22106 0.08194 0.00739 0.00000 H28B_b 0.47855 0.80515 0.13702 0.22106 0.08194 0.00739 0.00000 O29_b 0.44109 0.84956 0.32314 0.22106 0.11321 0.13545 0.13371 -0.03044 -0.01502 -0.00490 0.13506 0.04460 0.00227 0.00301 0.00272 0.00739 0.01815 0.01843 0.01590 0.01603 0.01511 0.01630 0.00961 H29_b 0.49876 0.85741 0.35810 0.22106 0.20259 0.00739 0.00000 N31_c 0.35516 0.59118 0.16031 0.24974 0.02615 0.04577 0.03706 -0.00193 0.01287 0.00418 0.03543 0.03165 0.00136 0.00113 0.00179 0.00638 0.00438 0.00457 0.00458 0.00358 0.00343 0.00351 0.00329 H31_c 0.29884 0.61171 0.18110 0.24974 0.04251 0.00638 0.00000 C32_c 0.35633 0.65886 0.02763 0.24974 0.04712 0.05429 0.04379 0.00269 0.01307 0.00253 0.04804 0.04586 0.00205 0.00159 0.00176 0.00638 0.00501 0.00509 0.00487 0.00391 0.00370 0.00401 0.00384 H32A_c 0.41743 0.64779 0.00377 0.24974 0.05764 0.00638 0.00000 H32B_c 0.30668 0.62887 -0.05129 0.24974 0.05764 0.00638 0.00000 C33_c 0.34059 0.78641 0.04842 0.24974 0.06199 0.07180 0.04370 0.01558 -0.00185 -0.00553 0.06164 0.05008 0.00247 0.00169 0.00198 0.00638 0.00886 0.00880 0.00850 0.00813 0.00843 0.00865 0.00493 H33A_c 0.38813 0.83068 0.01344 0.24974 0.07397 0.00638 0.00000 H33B_c 0.27856 0.80748 -0.01163 0.24974 0.07397 0.00638 0.00000 C34_c 0.34387 0.82657 0.19065 0.24974 0.05072 0.07913 0.04331 0.01210 -0.00127 -0.01729 0.05986 0.04615 0.00187 0.00195 0.00214 0.00638 0.00822 0.00910 0.00858 0.00793 0.00803 0.00772 0.00468 H34A_c 0.28230 0.81315 0.21206 0.24974 0.07183 0.00638 0.00000 H34B_c 0.35672 0.91144 0.19708 0.24974 0.07183 0.00638 0.00000 C35_c 0.41979 0.76231 0.29810 0.24974 0.05297 0.07284 0.04375 0.00660 0.00564 -0.01282 0.05754 0.03478 0.00191 0.00169 0.00213 0.00638 0.00916 0.00927 0.00808 0.00827 0.00766 0.00855 0.00463 H35A_c 0.48081 0.79854 0.29766 0.24974 0.06905 0.00638 0.00000 H35B_c 0.40833 0.77594 0.39213 0.24974 0.06905 0.00638 0.00000 C36_c 0.42842 0.63642 0.28004 0.24974 0.04240 0.07385 0.04792 0.00217 0.01187 0.00477 0.05455 0.03571 0.00183 0.00170 0.00231 0.00638 0.00748 0.00784 0.00723 0.00742 0.00652 0.00751 0.00445 H36A_c 0.42337 0.59605 0.36706 0.24974 0.06546 0.00638 0.00000 H36B_c 0.49095 0.61897 0.26409 0.24974 0.06546 0.00638 0.00000 C37_c 0.34970 0.46400 0.14170 0.24974 0.05374 0.06751 0.06885 -0.00435 0.01950 0.00795 0.06255 0.03881 0.00128 0.00140 0.00273 0.00638 0.00762 0.00764 0.00874 0.00754 0.00740 0.00700 0.00419 H37A_c 0.30327 0.43216 0.18999 0.24974 0.07507 0.00638 0.00000 H37B_c 0.32786 0.44572 0.04055 0.24974 0.07507 0.00638 0.00000 C38_c 0.43953 0.40828 0.19708 0.24974 0.06017 0.08051 0.05954 -0.02007 0.01305 0.01757 0.06697 0.05147 0.00148 0.00196 0.00254 0.00638 0.00899 0.00894 0.00960 0.00831 0.00785 0.00780 0.00468 H38A_c 0.43199 0.32248 0.19021 0.24974 0.08036 0.00638 0.00000 H38B_c 0.46285 0.42885 0.29734 0.24974 0.08036 0.00638 0.00000 O39_c 0.51053 0.44733 0.11546 0.24974 0.07870 0.12730 0.09376 -0.02369 0.02223 0.02390 0.09966 0.03918 0.00122 0.00211 0.00186 0.00638 0.01044 0.01580 0.01261 0.01192 0.00952 0.01091 0.00639 H39_c 0.54266 0.38978 0.10207 0.24974 0.14950 0.00638 0.00000 N41_d 0.37150 0.64479 0.18847 0.30408 0.02783 0.08120 0.05182 -0.01533 0.02090 -0.00973 0.05169 0.02567 0.00103 0.00111 0.00140 0.00675 0.00528 0.00686 0.00633 0.00560 0.00500 0.00536 0.00313 H41_d 0.31175 0.64532 0.20460 0.30408 0.06203 0.00675 0.00000 C42_d 0.36519 0.60294 0.03897 0.30408 0.06360 0.07080 0.04015 -0.00394 0.03751 -0.00078 0.05392 0.03291 0.00146 0.00149 0.00144 0.00675 0.00668 0.00823 0.00560 0.00655 0.00498 0.00776 0.00343 H42A_d 0.31589 0.64671 -0.02792 0.30408 0.06471 0.00675 0.00000 H42B_d 0.42561 0.61579 0.01362 0.30408 0.06471 0.00675 0.00000 C43_d 0.34186 0.47445 0.03294 0.30408 0.04535 0.07459 0.06752 -0.00260 0.00368 0.00523 0.06417 0.03063 0.00161 0.00155 0.00203 0.00675 0.00840 0.00898 0.00875 0.00816 0.00766 0.00784 0.00458 H43A_d 0.27812 0.46443 0.04786 0.30408 0.07700 0.00675 0.00000 H43B_d 0.34111 0.44487 -0.06205 0.30408 0.07700 0.00675 0.00000 C44_d 0.40803 0.40323 0.13757 0.30408 0.03994 0.08934 0.06431 -0.00417 -0.03246 0.02254 0.07218 0.03672 0.00158 0.00176 0.00199 0.00675 0.00782 0.00865 0.00956 0.00827 0.00771 0.00720 0.00503 H44A_d 0.47206 0.41058 0.12293 0.30408 0.08662 0.00675 0.00000 H44B_d 0.38953 0.32003 0.12744 0.30408 0.08662 0.00675 0.00000 C45_d 0.40603 0.44753 0.28628 0.30408 0.04655 0.09035 0.05260 -0.03364 -0.01460 0.01896 0.06768 0.03699 0.00166 0.00152 0.00182 0.00675 0.00857 0.00904 0.00816 0.00775 0.00694 0.00801 0.00462 H45A_d 0.34222 0.43897 0.30142 0.30408 0.08121 0.00675 0.00000 H45B_d 0.44972 0.40107 0.35848 0.30408 0.08121 0.00675 0.00000 C46_d 0.43395 0.57096 0.29766 0.30408 0.03364 0.08688 0.06642 -0.00920 -0.00640 0.00711 0.06545 0.02920 0.00144 0.00144 0.00187 0.00675 0.00681 0.00926 0.00828 0.00837 0.00675 0.00883 0.00442 H46A_d 0.49916 0.57779 0.28787 0.30408 0.07854 0.00675 0.00000 H46B_d 0.43222 0.60029 0.39183 0.30408 0.07854 0.00675 0.00000 C47_d 0.40918 0.76570 0.20258 0.30408 0.06892 0.08755 0.07168 -0.00401 0.00216 0.00100 0.07856 0.03410 0.00163 0.00136 0.00169 0.00675 0.00703 0.00725 0.00707 0.00685 0.00686 0.00682 0.00379 H47A_d 0.38084 0.80637 0.27119 0.30408 0.09427 0.00675 0.00000 H47B_d 0.47718 0.75995 0.24557 0.30408 0.09427 0.00675 0.00000 C48_d 0.39832 0.83907 0.08507 0.30408 0.08032 0.07088 0.03492 -0.00476 0.00839 -0.00509 0.06297 0.04401 0.00175 0.00156 0.00178 0.00675 0.00921 0.00824 0.00710 0.00699 0.00736 0.00787 0.00416 H48A_d 0.42823 0.91450 0.11871 0.30408 0.07557 0.00675 0.00000 H48B_d 0.33046 0.85449 0.05047 0.30408 0.07557 0.00675 0.00000 O49_d 0.43462 0.80300 -0.03981 0.30408 0.09513 0.08884 0.04224 0.00890 -0.01043 -0.01691 0.07999 0.02378 0.00092 0.00138 0.00111 0.00675 0.00986 0.00961 0.00613 0.00636 0.00610 0.00828 0.00449 H49_d 0.38935 0.79280 -0.10942 0.30408 0.11998 0.00675 0.00000 Final Structure Factor Calculation for c2 in C2 Total number of l.s. parameters = 473 Maximum vector length = 511 Memory required = 8341 / 26068 wR2 = 0.1702 before cycle 51 for 1932 data and 2 / 473 parameters Disagreeable restraints before cycle 51 Observed Target Error Sigma Restraint 0.1230 0.0400 SAME/SADI C16_a C17_a C36_c C37_c 0.1435 0.0400 SAME/SADI C17_a O19_a C47_d O49_d Summary of restraints applied in cycle 51 ANTIBUMP DFIX DANG SAME/SADI CHIV/Z CHIV/NZ FLAT DELU SIMU ISOR SUMP Number 13. 36. 40. 114. 0. 0. 0. 116. 1020. 30. 1. rms sigma 0.070 0.040 0.040 0.032 0.000 0.000 0.000 0.030 0.035 0.005 0.000 rms deviation 0.088 0.036 0.044 0.044 0.000 0.000 0.000 0.016 0.017 0.004 0.000 GooF = S = 1.077; Restrained GooF = 0.878 for 1371 restraints Weight = 1 / [ sigma^2(Fo^2) + ( 0.0854 * P )^2 + 2.97 * P ] where P = ( Max ( Fo^2, 0 ) + 2 * Fc^2 ) / 3 R1 = 0.0599 for 1589 Fo > 4sig(Fo) and 0.0721 for all 1932 data wR2 = 0.1702, GooF = S = 1.077, Restrained GooF = 0.878 for all data Absolute structure cannot be determined reliably Occupancy sum of asymmetric unit = 24.00 for non-hydrogen and 20.00 for hydrogen atoms Principal mean square atomic displacements U 0.0369 0.0217 0.0156 B1 0.0473 0.0342 0.0112 B2 0.0470 0.0428 0.0220 B3 0.0477 0.0237 0.0185 B4 0.0882 0.0210 0.0165 B5 0.0400 0.0332 0.0123 O1 0.0737 0.0389 0.0146 O2 0.0366 0.0298 0.0172 O3 0.0428 0.0217 0.0159 O4 0.1030 0.0210 0.0135 O5 0.0487 0.0206 0.0147 O6 0.1161 0.0419 0.0148 O7 0.1001 0.0351 0.0203 O8 0.0820 0.0238 0.0154 O9 0.2245 0.0225 0.0159 O10 may be split into -0.0721 0.6392 0.3152 and -0.0715 0.6000 0.3165 0.0707 0.0428 0.0350 N11_a 0.0764 0.0396 0.0362 C12_a 0.0764 0.0709 0.0493 C13_a 0.0961 0.0825 0.0572 C14_a 0.1004 0.0586 0.0502 C15_a 0.0926 0.0471 0.0321 C16_a 0.0682 0.0557 0.0321 C17_a 0.0863 0.0557 0.0454 C18_a 0.0496 0.0392 0.0329 O19_a 0.0594 0.0466 0.0404 N21_b 0.0741 0.0354 0.0297 C22_b 0.0780 0.0649 0.0324 C23_b 0.1144 0.0679 0.0431 C24_b 0.0771 0.0647 0.0489 C25_b 0.0614 0.0538 0.0491 C26_b 0.0683 0.0585 0.0313 C27_b 0.1081 0.0534 0.0433 C28_b 0.1933 0.1334 0.0785 O29_b 0.0469 0.0382 0.0213 N31_c 0.0556 0.0466 0.0419 C32_c 0.0891 0.0610 0.0348 C33_c 0.0968 0.0464 0.0363 C34_c 0.0832 0.0476 0.0418 C35_c 0.0746 0.0477 0.0413 C36_c 0.0736 0.0679 0.0462 C37_c 0.1031 0.0588 0.0390 C38_c 0.1502 0.0889 0.0599 O39_c 0.0890 0.0464 0.0196 N41_d 0.0758 0.0698 0.0161 C42_d 0.0799 0.0697 0.0429 C43_d 0.1249 0.0802 0.0115 C44_d 0.1310 0.0455 0.0265 C45_d 0.0971 0.0706 0.0287 C46_d 0.0930 0.0844 0.0582 C47_d 0.0844 0.0702 0.0343 C48_d 0.1270 0.0771 0.0359 O49_d Analysis of variance for reflections employed in refinement K = Mean[Fo^2] / Mean[Fc^2] for group Fc/Fc(max) 0.000 0.008 0.012 0.018 0.024 0.032 0.041 0.055 0.080 0.127 1.000 Number in group 227. 171. 197. 182. 206. 184. 196. 193. 184. 192. GooF 1.107 0.982 1.217 0.987 1.091 1.011 1.091 1.020 0.963 1.230 K 1.926 1.095 1.035 1.008 0.973 1.001 1.000 0.998 1.010 1.025 Resolution(A) 0.77 0.80 0.83 0.87 0.92 0.97 1.05 1.16 1.33 1.68 inf Number in group 196. 195. 196. 188. 192. 193. 194. 191. 193. 194. GooF 0.992 1.091 0.997 0.923 0.963 1.027 0.994 1.038 1.038 1.561 K 1.083 1.048 1.041 1.022 1.006 0.990 1.023 1.006 1.019 1.022 R1 0.141 0.173 0.126 0.111 0.088 0.080 0.047 0.052 0.049 0.050 Recommended weighting scheme: WGHT 0.0863 3.0060 Note that in most cases convergence will be faster if fixed weights (e.g. the default WGHT 0.1) are retained until the refinement is virtually complete, and only then should the above recommended values be used. Most Disagreeable Reflections (* if suppressed or used for Rfree) h k l Fo^2 Fc^2 Delta(F^2)/esd Fc/Fc(max) Resolution(A) 3 9 0 112.93 12.58 6.76 0.015 1.23 -12 0 6 61.06 0.00 6.48 0.000 1.09 -1 1 3 -1.29 47.16 5.14 0.029 3.15 -4 0 3 2478.67 1630.99 4.88 0.171 2.72 -2 0 5 488.06 286.01 4.71 0.072 1.96 -6 0 6 367.17 210.05 3.70 0.062 1.50 1 3 4 16.41 55.48 3.51 0.032 1.95 0 0 2 1090.15 1536.03 3.49 0.166 4.77 1 3 1 1962.38 1468.03 3.34 0.163 3.37 -2 0 4 2108.68 1587.37 3.23 0.169 2.44 -1 3 4 965.67 710.66 3.21 0.113 2.06 -5 11 3 32.80 8.28 3.17 0.012 0.96 -16 0 8 148.14 253.92 2.88 0.068 0.81 -5 1 1 1322.05 1018.48 2.87 0.136 2.84 -14 0 9 27.11 4.77 2.86 0.009 0.84 -1 3 3 693.39 926.11 2.80 0.129 2.49 4 2 4 1165.29 899.77 2.79 0.127 1.71 5 9 4 72.99 127.06 2.77 0.048 1.01 -2 2 5 701.88 925.14 2.68 0.129 1.86 6 0 3 2159.50 1710.39 2.66 0.176 1.72 3 13 1 14.48 1.14 2.65 0.005 0.86 8 4 8 155.50 100.57 2.63 0.043 0.86 -13 3 9 27.78 8.21 2.62 0.012 0.85 7 1 5 270.13 376.50 2.61 0.082 1.24 2 0 1 4428.98 5564.19 2.59 0.317 5.15 -4 2 3 85.28 137.49 2.59 0.050 2.46 -5 11 4 48.76 89.73 2.56 0.040 0.93 5 1 0 -0.23 11.19 2.56 0.014 2.77 -3 3 1 40.25 75.74 2.55 0.037 2.97 -6 4 1 6.73 24.93 2.53 0.021 1.86 -10 2 3 12.16 33.87 2.50 0.025 1.39 -5 1 5 1381.75 1104.59 2.46 0.141 1.78 -7 1 1 1579.54 1268.90 2.45 0.151 2.07 0 4 1 1983.13 1603.46 2.44 0.170 2.74 -12 0 10 262.97 163.60 2.42 0.054 0.85 6 0 8 220.45 329.70 2.42 0.077 0.98 -17 5 2 59.79 103.08 2.40 0.043 0.81 0 12 0 184.32 124.03 2.40 0.047 0.95 -16 2 7 4.04 20.57 2.38 0.019 0.84 -2 6 5 -0.29 10.52 2.35 0.014 1.37 -1 3 2 705.32 893.19 2.30 0.127 3.01 -5 9 3 57.56 95.01 2.29 0.041 1.13 -13 7 4 -0.16 11.36 2.24 0.014 0.92 18 2 0 506.40 391.11 2.24 0.084 0.79 1 1 1 5233.64 6661.30 2.23 0.347 6.08 2 14 2 164.88 113.79 2.22 0.045 0.80 -4 4 1 41.77 72.05 2.21 0.036 2.25 -15 1 2 76.56 118.23 2.21 0.046 0.98 -1 1 11 21.82 6.81 2.20 0.011 0.88 7 3 4 24.61 48.58 2.20 0.030 1.31 Bond lengths and angles B1 - Distance Angles O3 1.4474 (0.0073) O4 1.4680 (0.0031) 109.51 (0.42) O6 1.4732 (0.0030) 110.04 (0.46) 110.52 (0.18) O1 1.4803 (0.0075) 110.92 (0.19) 108.65 (0.45) 107.17 (0.43) B1 - O3 O4 O6 B2 - Distance Angles O2 1.3412 (0.0087) O1 1.3736 (0.0061) 122.22 (0.51) O7 1.3702 (0.0079) 118.16 (0.44) 119.57 (0.56) B2 - O2 O1 B3 - Distance Angles O8 1.3385 (0.0093) O3 1.3395 (0.0074) 124.05 (0.64) O2 1.4119 (0.0090) 116.19 (0.51) 119.75 (0.62) B3 - O8 O3 B4 - Distance Angles O9 1.3481 (0.0033) O4 1.3519 (0.0031) 118.48 (0.23) O5 1.3854 (0.0033) 120.65 (0.22) 120.82 (0.23) B4 - O9 O4 B5 - Distance Angles O6 1.3410 (0.0033) O10 1.3453 (0.0037) 123.73 (0.25) O5 1.3895 (0.0036) 120.75 (0.25) 115.49 (0.24) B5 - O6 O10 O1 - Distance Angles B2 1.3736 (0.0061) B1 1.4803 (0.0075) 121.79 (0.43) O1 - B2 O2 - Distance Angles B2 1.3412 (0.0087) B3 1.4119 (0.0090) 119.41 (0.22) O2 - B2 O3 - Distance Angles B3 1.3395 (0.0074) B1 1.4474 (0.0073) 124.96 (0.50) O3 - B3 O4 - Distance Angles B4 1.3519 (0.0031) B1 1.4680 (0.0031) 124.08 (0.20) O4 - B4 O5 - Distance Angles B4 1.3854 (0.0033) B5 1.3895 (0.0036) 119.31 (0.21) O5 - B4 O6 - Distance Angles B5 1.3410 (0.0033) B1 1.4732 (0.0030) 124.43 (0.20) O6 - B5 O7 - Distance Angles B2 1.3702 (0.0079) H7 0.8400 109.47 O7 - B2 O8 - Distance Angles B3 1.3385 (0.0093) H8 0.8400 109.47 O8 - B3 O9 - Distance Angles B4 1.3481 (0.0033) H9 0.8400 109.47 O9 - B4 O10 - Distance Angles B5 1.3453 (0.0037) H10 0.8400 109.47 O10 - B5 N11_a - Distance Angles C17_a 1.5046 (0.0145) C12_a 1.5170 (0.0139) 112.62 (1.29) C16_a 1.5174 (0.0156) 104.78 (1.31) 110.08 (1.45) H11_a 0.9300 109.75 109.75 109.75 N11_a - C17_a C12_a C16_a C12_a - Distance Angles C13_a 1.4938 (0.0156) N11_a 1.5170 (0.0138) 107.26 (1.30) H12A_a 0.9900 110.26 110.26 H12B_a 0.9900 110.26 110.26 108.53 C12_a - C13_a N11_a H12A_a C13_a - Distance Angles C14_a 1.4625 (0.0163) C12_a 1.4938 (0.0156) 117.36 (1.50) H13A_a 0.9900 107.96 107.96 H13B_a 0.9900 107.96 107.96 107.23 C13_a - C14_a C12_a H13A_a C14_a - Distance Angles C13_a 1.4625 (0.0163) C15_a 1.5285 (0.0163) 117.88 (1.57) H14A_a 0.9900 107.83 107.84 H14B_a 0.9900 107.84 107.84 107.16 C14_a - C13_a C15_a H14A_a C15_a - Distance Angles C16_a 1.4728 (0.0165) C14_a 1.5285 (0.0163) 112.28 (1.57) H15A_a 0.9900 109.15 109.15 H15B_a 0.9900 109.15 109.15 107.87 C15_a - C16_a C14_a H15A_a C16_a - Distance Angles C15_a 1.4728 (0.0164) N11_a 1.5174 (0.0156) 113.55 (1.47) H16A_a 0.9900 108.86 108.86 H16B_a 0.9900 108.86 108.86 107.71 C16_a - C15_a N11_a H16A_a C17_a - Distance Angles C18_a 1.4640 (0.0164) N11_a 1.5046 (0.0145) 111.68 (1.45) H17A_a 0.9900 109.28 109.28 H17B_a 0.9900 109.28 109.28 107.95 C17_a - C18_a N11_a H17A_a C18_a - Distance Angles C17_a 1.4640 (0.0164) O19_a 1.5528 (0.0172) 104.72 (1.48) H18A_a 0.9900 110.81 110.81 H18B_a 0.9900 110.81 110.81 108.87 C18_a - C17_a O19_a H18A_a O19_a - Distance Angles C18_a 1.5528 (0.0173) H19_a 0.8400 109.47 O19_a - C18_a N21_b - Distance Angles C27_b 1.4983 (0.0142) C26_b 1.5077 (0.0158) 110.23 (1.48) C22_b 1.5116 (0.0144) 114.50 (1.42) 110.58 (1.49) H21_b 0.9300 107.05 107.05 107.05 N21_b - C27_b C26_b C22_b C22_b - Distance Angles N21_b 1.5116 (0.0144) C23_b 1.5098 (0.0160) 108.16 (1.32) H22A_b 0.9900 110.07 110.07 H22B_b 0.9900 110.07 110.07 108.41 C22_b - N21_b C23_b H22A_b C23_b - Distance Angles C24_b 1.4773 (0.0164) C22_b 1.5098 (0.0160) 113.90 (1.35) H23A_b 0.9900 108.78 108.78 H23B_b 0.9900 108.78 108.78 107.66 C23_b - C24_b C22_b H23A_b C24_b - Distance Angles C23_b 1.4773 (0.0164) C25_b 1.5320 (0.0166) 113.94 (1.60) H24A_b 0.9900 108.77 108.77 H24B_b 0.9900 108.77 108.77 107.66 C24_b - C23_b C25_b H24A_b C25_b - Distance Angles C26_b 1.4776 (0.0162) C24_b 1.5320 (0.0166) 113.47 (1.51) H25A_b 0.9900 108.88 108.88 H25B_b 0.9900 108.87 108.87 107.72 C25_b - C26_b C24_b H25A_b C26_b - Distance Angles C25_b 1.4776 (0.0162) N21_b 1.5077 (0.0158) 110.94 (1.32) H26A_b 0.9900 109.45 109.45 H26B_b 0.9900 109.45 109.45 108.04 C26_b - C25_b N21_b H26A_b C27_b - Distance Angles C28_b 1.4584 (0.0158) N21_b 1.4983 (0.0142) 111.09 (1.47) H27A_b 0.9900 109.42 109.42 H27B_b 0.9900 109.42 109.42 108.02 C27_b - C28_b N21_b H27A_b C28_b - Distance Angles C27_b 1.4584 (0.0157) O29_b 1.5472 (0.0174) 111.56 (1.63) H28A_b 0.9900 109.31 109.31 H28B_b 0.9900 109.31 109.31 107.96 C28_b - C27_b O29_b H28A_b O29_b - Distance Angles C28_b 1.5472 (0.0174) H29_b 0.8400 109.47 O29_b - C28_b N31_c - Distance Angles C37_c 1.4687 (0.0133) C36_c 1.4844 (0.0148) 116.92 (1.29) C32_c 1.5198 (0.0138) 114.29 (1.40) 110.18 (1.29) H31_c 0.9300 104.68 104.68 104.68 N31_c - C37_c C36_c C32_c C32_c - Distance Angles C33_c 1.5015 (0.0153) N31_c 1.5198 (0.0138) 110.26 (1.20) H32A_c 0.9900 109.60 109.60 H32B_c 0.9900 109.60 109.60 108.13 C32_c - C33_c N31_c H32A_c C33_c - Distance Angles C34_c 1.4601 (0.0159) C32_c 1.5015 (0.0153) 117.78 (1.34) H33A_c 0.9900 107.86 107.86 H33B_c 0.9900 107.86 107.86 107.17 C33_c - C34_c C32_c H33A_c C34_c - Distance Angles C33_c 1.4601 (0.0160) C35_c 1.5285 (0.0158) 111.04 (1.48) H34A_c 0.9900 109.43 109.43 H34B_c 0.9900 109.43 109.43 108.03 C34_c - C33_c C35_c H34A_c C35_c - Distance Angles C36_c 1.4628 (0.0153) C34_c 1.5285 (0.0158) 117.50 (1.36) H35A_c 0.9900 107.93 107.93 H35B_c 0.9900 107.93 107.93 107.21 C35_c - C36_c C34_c H35A_c C36_c - Distance Angles C35_c 1.4628 (0.0153) N31_c 1.4844 (0.0148) 111.89 (1.25) H36A_c 0.9900 109.24 109.24 H36B_c 0.9900 109.24 109.24 107.92 C36_c - C35_c N31_c H36A_c C37_c - Distance Angles C38_c 1.4507 (0.0155) N31_c 1.4687 (0.0133) 111.87 (1.40) H37A_c 0.9900 109.24 109.24 H37B_c 0.9900 109.24 109.24 107.92 C37_c - C38_c N31_c H37A_c C38_c - Distance Angles C37_c 1.4507 (0.0155) O39_c 1.5285 (0.0165) 110.51 (1.51) H38A_c 0.9900 109.55 109.55 H38B_c 0.9900 109.55 109.55 108.10 C38_c - C37_c O39_c H38A_c O39_c - Distance Angles C38_c 1.5285 (0.0165) H39_c 0.8400 109.47 O39_c - C38_c N41_d - Distance Angles C47_d 1.4864 (0.0139) C46_d 1.4952 (0.0139) 108.03 (1.17) C42_d 1.5258 (0.0123) 108.52 (1.07) 113.38 (1.15) H41_d 0.9300 108.94 108.94 108.94 N41_d - C47_d C46_d C42_d C42_d - Distance Angles C43_d 1.5099 (0.0153) N41_d 1.5258 (0.0123) 107.75 (1.10) H42A_d 0.9900 110.16 110.16 H42B_d 0.9900 110.16 110.16 108.46 C42_d - C43_d N41_d H42A_d C43_d - Distance Angles C44_d 1.4793 (0.0153) C42_d 1.5099 (0.0153) 113.91 (1.46) H43A_d 0.9900 108.77 108.77 H43B_d 0.9900 108.77 108.77 107.66 C43_d - C44_d C42_d H43A_d C44_d - Distance Angles C43_d 1.4793 (0.0153) C45_d 1.5529 (0.0161) 108.34 (1.38) H44A_d 0.9900 110.03 110.03 H44B_d 0.9900 110.03 110.03 108.38 C44_d - C43_d C45_d H44A_d C45_d - Distance Angles C46_d 1.4697 (0.0157) C44_d 1.5529 (0.0161) 108.54 (1.44) H45A_d 0.9900 109.98 109.98 H45B_d 0.9900 109.98 109.98 108.36 C45_d - C46_d C44_d H45A_d C46_d - Distance Angles C45_d 1.4697 (0.0157) N41_d 1.4952 (0.0138) 112.20 (1.18) H46A_d 0.9900 109.17 109.17 H46B_d 0.9900 109.17 109.17 107.88 C46_d - C45_d N41_d H46A_d C47_d - Distance Angles C48_d 1.4054 (0.0145) N41_d 1.4864 (0.0139) 120.99 (1.37) H47A_d 0.9900 107.08 107.08 H47B_d 0.9900 107.08 107.08 106.78 C47_d - C48_d N41_d H47A_d C48_d - Distance Angles C47_d 1.4054 (0.0145) O49_d 1.5082 (0.0154) 120.72 (1.52) H48A_d 0.9900 107.14 107.14 H48B_d 0.9900 107.15 107.15 106.81 C48_d - C47_d O49_d H48A_d O49_d - Distance Angles C48_d 1.5082 (0.0154) H49_d 0.8400 109.47 O49_d - C48_d Specified hydrogen bonds (with esds except fixed and riding H) D-H H...A D...A <(DHA) 0.84 1.90 2.732(6) 169.2 O7-H7...O3_$1 0.84 1.96 2.742(6) 154.9 O8-H8...O1_$2 0.84 1.99 2.789(3) 158.6 O9-H9...O5_$3 0.84 1.94 2.674(3) 144.6 O10-H10...O6_$4 0.93 2.15 3.06(2) 166.3 N11_a-H11_a...O4 0.93 1.91 2.83(3) 168.3 N21_b-H21_b...O4 0.84 2.59 3.32(4) 145.9 O29_b-H29_b...O8_$6 0.93 1.89 2.79(2) 162.6 N31_c-H31_c...O4 0.93 1.95 2.862(15) 167.7 N41_d-H41_d...O4 0.84 2.10 2.842(11) 146.7 O49_d-H49_d...O8_$7 Hydrogen bonds with H..A < r(A) + 2.000 Angstroms and 110 deg. D-H d(D-H) d(H..A)