USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 492 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: C 575 ASN : amide:sc= -7! C(o=-7.9!,f=-12!) USER MOD Set 1.2: C 627 THR OG1 : rot 180:sc= -0.951 USER MOD Set 2.1: C 579 SER OG : rot 180:sc= 0 USER MOD Set 2.2: C 623 SER OG : rot 180:sc= -0.213 USER MOD Set 3.1: C 593 ASN : amide:sc= -3.49! K(o=-9.7!,f=-8.2) USER MOD Set 3.2: C 596 GLN : amide:sc= -6.18! C(o=-9.7!,f=-22!) USER MOD Single : C 563 SER OG : rot 180:sc= 0 USER MOD Single : C 577 THR OG1 : rot 180:sc= 0 USER MOD Single : C 578 TYR OH : rot 13:sc= 0.356 USER MOD Single : C 581 SER OG : rot 180:sc= 0 USER MOD Single : C 585 SER OG : rot -67:sc= 0.599 USER MOD Single : C 589 THR OG1 : rot 180:sc= 0 USER MOD Single : C 597 SER OG : rot 180:sc= -0.311 USER MOD Single : C 599 GLN : amide:sc= -0.42 K(o=-0.42,f=-4.1!) USER MOD Single : C 600 SER OG : rot 54:sc= 0.11 USER MOD Single : C 601 SER OG : rot 180:sc= 0 USER MOD Single : C 603 ASN : amide:sc= -0.374 X(o=-0.37,f=-0.83) USER MOD Single : C 607 THR OG1 : rot 79:sc= 0.555 USER MOD Single : C 609 SER OG : rot 5:sc= 1.14 USER MOD Single : C 610 SER OG : rot -90:sc= -0.255! USER MOD Single : C 612 THR OG1 : rot 180:sc= 0 USER MOD Single : C 614 THR OG1 : rot 180:sc= 0 USER MOD Single : C 618 ASN : amide:sc= -4.6! C(o=-4.6!,f=-10!) USER MOD Single : C 620 SER OG : rot 66:sc= 1.07 USER MOD Single : C 622 ASN : amide:sc= -2.53 K(o=-2.5,f=-5.1!) USER MOD Single : C 629 TYR OH : rot 0:sc= -1.05! USER MOD Single : C 630 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 636 THR OG1 : rot 22:sc= 0.476 USER MOD Single : C 640 THR OG1 : rot 109:sc= 0.913 USER MOD Single : C 641 CYS SG : rot 27:sc= -5.33! USER MOD ----------------------------------------------------------------- ATOM 56 N VAL C 562 6.774 8.675 -1.368 1.00 0.00 N ATOM 57 CA VAL C 562 6.654 7.580 -0.371 1.00 0.00 C ATOM 58 C VAL C 562 7.669 6.477 -0.680 1.00 0.00 C ATOM 59 O VAL C 562 8.187 6.384 -1.776 1.00 0.00 O ATOM 60 CB VAL C 562 5.237 7.012 -0.432 1.00 0.00 C ATOM 61 CG1 VAL C 562 4.874 6.697 -1.886 1.00 0.00 C ATOM 62 CG2 VAL C 562 5.160 5.733 0.404 1.00 0.00 C ATOM 0 HA VAL C 562 6.855 7.969 0.627 1.00 0.00 H new ATOM 0 HB VAL C 562 4.536 7.746 -0.034 1.00 0.00 H new ATOM 0 HG11 VAL C 562 3.863 6.292 -1.929 1.00 0.00 H new ATOM 0 HG12 VAL C 562 4.925 7.610 -2.480 1.00 0.00 H new ATOM 0 HG13 VAL C 562 5.576 5.965 -2.286 1.00 0.00 H new ATOM 0 HG21 VAL C 562 4.148 5.329 0.359 1.00 0.00 H new ATOM 0 HG22 VAL C 562 5.862 4.998 0.010 1.00 0.00 H new ATOM 0 HG23 VAL C 562 5.415 5.959 1.439 1.00 0.00 H new ATOM 72 N SER C 563 7.954 5.639 0.278 1.00 0.00 N ATOM 73 CA SER C 563 8.931 4.538 0.046 1.00 0.00 C ATOM 74 C SER C 563 8.488 3.301 0.830 1.00 0.00 C ATOM 75 O SER C 563 8.005 3.399 1.941 1.00 0.00 O ATOM 76 CB SER C 563 10.316 4.975 0.522 1.00 0.00 C ATOM 77 OG SER C 563 10.178 6.047 1.446 1.00 0.00 O ATOM 0 H SER C 563 7.551 5.669 1.215 1.00 0.00 H new ATOM 0 HA SER C 563 8.973 4.303 -1.018 1.00 0.00 H new ATOM 0 HB2 SER C 563 10.832 4.138 0.992 1.00 0.00 H new ATOM 0 HB3 SER C 563 10.923 5.288 -0.327 1.00 0.00 H new ATOM 0 HG SER C 563 11.064 6.329 1.755 1.00 0.00 H new ATOM 83 N ALA C 564 8.642 2.136 0.261 1.00 0.00 N ATOM 84 CA ALA C 564 8.222 0.899 0.978 1.00 0.00 C ATOM 85 C ALA C 564 9.452 0.198 1.558 1.00 0.00 C ATOM 86 O ALA C 564 10.364 -0.171 0.845 1.00 0.00 O ATOM 87 CB ALA C 564 7.515 -0.042 0.001 1.00 0.00 C ATOM 0 H ALA C 564 9.039 1.988 -0.667 1.00 0.00 H new ATOM 0 HA ALA C 564 7.541 1.165 1.787 1.00 0.00 H new ATOM 0 HB1 ALA C 564 7.208 -0.947 0.525 1.00 0.00 H new ATOM 0 HB2 ALA C 564 6.637 0.455 -0.411 1.00 0.00 H new ATOM 0 HB3 ALA C 564 8.196 -0.305 -0.808 1.00 0.00 H new ATOM 93 N VAL C 565 9.479 0.004 2.849 1.00 0.00 N ATOM 94 CA VAL C 565 10.645 -0.681 3.477 1.00 0.00 C ATOM 95 C VAL C 565 10.131 -1.901 4.222 1.00 0.00 C ATOM 96 O VAL C 565 9.013 -1.908 4.694 1.00 0.00 O ATOM 97 CB VAL C 565 11.310 0.236 4.502 1.00 0.00 C ATOM 98 CG1 VAL C 565 12.814 -0.039 4.542 1.00 0.00 C ATOM 99 CG2 VAL C 565 11.052 1.686 4.129 1.00 0.00 C ATOM 0 H VAL C 565 8.744 0.290 3.496 1.00 0.00 H new ATOM 0 HA VAL C 565 11.363 -0.950 2.702 1.00 0.00 H new ATOM 0 HB VAL C 565 10.891 0.043 5.489 1.00 0.00 H new ATOM 0 HG11 VAL C 565 13.284 0.617 5.274 1.00 0.00 H new ATOM 0 HG12 VAL C 565 12.987 -1.078 4.822 1.00 0.00 H new ATOM 0 HG13 VAL C 565 13.244 0.148 3.558 1.00 0.00 H new ATOM 0 HG21 VAL C 565 11.527 2.340 4.861 1.00 0.00 H new ATOM 0 HG22 VAL C 565 11.466 1.887 3.141 1.00 0.00 H new ATOM 0 HG23 VAL C 565 9.978 1.873 4.118 1.00 0.00 H new ATOM 109 N ARG C 566 10.925 -2.921 4.380 1.00 0.00 N ATOM 110 CA ARG C 566 10.421 -4.082 5.149 1.00 0.00 C ATOM 111 C ARG C 566 9.905 -3.522 6.477 1.00 0.00 C ATOM 112 O ARG C 566 10.460 -2.583 7.013 1.00 0.00 O ATOM 113 CB ARG C 566 11.548 -5.104 5.379 1.00 0.00 C ATOM 114 CG ARG C 566 12.269 -4.817 6.698 1.00 0.00 C ATOM 115 CD ARG C 566 13.328 -5.891 6.947 1.00 0.00 C ATOM 116 NE ARG C 566 12.720 -7.023 7.702 1.00 0.00 N ATOM 117 CZ ARG C 566 12.584 -8.189 7.133 1.00 0.00 C ATOM 118 NH1 ARG C 566 13.520 -9.089 7.257 1.00 0.00 N ATOM 119 NH2 ARG C 566 11.511 -8.454 6.438 1.00 0.00 N ATOM 0 H ARG C 566 11.876 -2.999 4.020 1.00 0.00 H new ATOM 0 HA ARG C 566 9.629 -4.605 4.613 1.00 0.00 H new ATOM 0 HB2 ARG C 566 11.135 -6.113 5.395 1.00 0.00 H new ATOM 0 HB3 ARG C 566 12.258 -5.064 4.553 1.00 0.00 H new ATOM 0 HG2 ARG C 566 12.736 -3.833 6.662 1.00 0.00 H new ATOM 0 HG3 ARG C 566 11.553 -4.800 7.520 1.00 0.00 H new ATOM 0 HD2 ARG C 566 13.730 -6.247 5.999 1.00 0.00 H new ATOM 0 HD3 ARG C 566 14.162 -5.471 7.509 1.00 0.00 H new ATOM 0 HE ARG C 566 12.410 -6.886 8.664 1.00 0.00 H new ATOM 0 HH11 ARG C 566 14.359 -8.881 7.799 1.00 0.00 H new ATOM 0 HH12 ARG C 566 13.413 -10.001 6.812 1.00 0.00 H new ATOM 0 HH21 ARG C 566 10.780 -7.750 6.340 1.00 0.00 H new ATOM 0 HH22 ARG C 566 11.404 -9.365 5.993 1.00 0.00 H new ATOM 133 N GLY C 567 8.854 -4.057 7.006 1.00 0.00 N ATOM 134 CA GLY C 567 8.329 -3.503 8.282 1.00 0.00 C ATOM 135 C GLY C 567 8.398 -4.571 9.376 1.00 0.00 C ATOM 136 O GLY C 567 9.298 -5.386 9.407 1.00 0.00 O ATOM 0 H GLY C 567 8.336 -4.846 6.620 1.00 0.00 H new ATOM 0 HA2 GLY C 567 8.910 -2.629 8.576 1.00 0.00 H new ATOM 0 HA3 GLY C 567 7.299 -3.171 8.149 1.00 0.00 H new ATOM 140 N GLU C 568 7.451 -4.574 10.275 1.00 0.00 N ATOM 141 CA GLU C 568 7.460 -5.589 11.365 1.00 0.00 C ATOM 142 C GLU C 568 6.683 -6.828 10.915 1.00 0.00 C ATOM 143 O GLU C 568 5.501 -6.763 10.640 1.00 0.00 O ATOM 144 CB GLU C 568 6.805 -5.001 12.615 1.00 0.00 C ATOM 145 CG GLU C 568 7.798 -4.083 13.331 1.00 0.00 C ATOM 146 CD GLU C 568 8.013 -4.579 14.761 1.00 0.00 C ATOM 147 OE1 GLU C 568 7.977 -5.781 14.963 1.00 0.00 O ATOM 148 OE2 GLU C 568 8.210 -3.747 15.632 1.00 0.00 O ATOM 0 H GLU C 568 6.672 -3.917 10.301 1.00 0.00 H new ATOM 0 HA GLU C 568 8.489 -5.869 11.592 1.00 0.00 H new ATOM 0 HB2 GLU C 568 5.910 -4.442 12.340 1.00 0.00 H new ATOM 0 HB3 GLU C 568 6.488 -5.802 13.283 1.00 0.00 H new ATOM 0 HG2 GLU C 568 8.746 -4.067 12.794 1.00 0.00 H new ATOM 0 HG3 GLU C 568 7.421 -3.060 13.343 1.00 0.00 H new ATOM 155 N GLU C 569 7.334 -7.955 10.839 1.00 0.00 N ATOM 156 CA GLU C 569 6.630 -9.196 10.406 1.00 0.00 C ATOM 157 C GLU C 569 6.497 -10.148 11.596 1.00 0.00 C ATOM 158 O GLU C 569 6.962 -9.866 12.683 1.00 0.00 O ATOM 159 CB GLU C 569 7.432 -9.877 9.295 1.00 0.00 C ATOM 160 CG GLU C 569 8.770 -10.363 9.854 1.00 0.00 C ATOM 161 CD GLU C 569 9.914 -9.769 9.031 1.00 0.00 C ATOM 162 OE1 GLU C 569 9.644 -9.269 7.952 1.00 0.00 O ATOM 163 OE2 GLU C 569 11.042 -9.825 9.495 1.00 0.00 O ATOM 0 H GLU C 569 8.323 -8.071 11.058 1.00 0.00 H new ATOM 0 HA GLU C 569 5.638 -8.940 10.033 1.00 0.00 H new ATOM 0 HB2 GLU C 569 6.869 -10.717 8.889 1.00 0.00 H new ATOM 0 HB3 GLU C 569 7.601 -9.180 8.474 1.00 0.00 H new ATOM 0 HG2 GLU C 569 8.868 -10.068 10.899 1.00 0.00 H new ATOM 0 HG3 GLU C 569 8.814 -11.452 9.825 1.00 0.00 H new ATOM 170 N TRP C 570 5.864 -11.272 11.401 1.00 0.00 N ATOM 171 CA TRP C 570 5.701 -12.239 12.522 1.00 0.00 C ATOM 172 C TRP C 570 6.067 -13.647 12.042 1.00 0.00 C ATOM 173 O TRP C 570 7.214 -14.045 12.081 1.00 0.00 O ATOM 174 CB TRP C 570 4.249 -12.224 13.003 1.00 0.00 C ATOM 175 CG TRP C 570 3.949 -10.906 13.643 1.00 0.00 C ATOM 176 CD1 TRP C 570 4.279 -10.564 14.908 1.00 0.00 C ATOM 177 CD2 TRP C 570 3.268 -9.751 13.071 1.00 0.00 C ATOM 178 NE1 TRP C 570 3.843 -9.273 15.152 1.00 0.00 N ATOM 179 CE2 TRP C 570 3.215 -8.731 14.049 1.00 0.00 C ATOM 180 CE3 TRP C 570 2.697 -9.493 11.811 1.00 0.00 C ATOM 181 CZ2 TRP C 570 2.616 -7.497 13.787 1.00 0.00 C ATOM 182 CZ3 TRP C 570 2.094 -8.254 11.544 1.00 0.00 C ATOM 183 CH2 TRP C 570 2.055 -7.257 12.530 1.00 0.00 C ATOM 0 H TRP C 570 5.453 -11.562 10.514 1.00 0.00 H new ATOM 0 HA TRP C 570 6.358 -11.955 13.344 1.00 0.00 H new ATOM 0 HB2 TRP C 570 3.575 -12.394 12.164 1.00 0.00 H new ATOM 0 HB3 TRP C 570 4.082 -13.032 13.715 1.00 0.00 H new ATOM 0 HD1 TRP C 570 4.798 -11.195 15.614 1.00 0.00 H new ATOM 0 HE1 TRP C 570 3.970 -8.783 16.037 1.00 0.00 H new ATOM 0 HE3 TRP C 570 2.723 -10.253 11.044 1.00 0.00 H new ATOM 0 HZ2 TRP C 570 2.587 -6.734 14.550 1.00 0.00 H new ATOM 0 HZ3 TRP C 570 1.658 -8.067 10.574 1.00 0.00 H new ATOM 0 HH2 TRP C 570 1.592 -6.305 12.318 1.00 0.00 H new ATOM 194 N ALA C 571 5.103 -14.403 11.592 1.00 0.00 N ATOM 195 CA ALA C 571 5.400 -15.782 11.114 1.00 0.00 C ATOM 196 C ALA C 571 4.598 -16.067 9.843 1.00 0.00 C ATOM 197 O ALA C 571 5.128 -16.063 8.749 1.00 0.00 O ATOM 198 CB ALA C 571 5.013 -16.789 12.198 1.00 0.00 C ATOM 0 H ALA C 571 4.123 -14.125 11.535 1.00 0.00 H new ATOM 0 HA ALA C 571 6.465 -15.870 10.897 1.00 0.00 H new ATOM 0 HB1 ALA C 571 5.230 -17.799 11.850 1.00 0.00 H new ATOM 0 HB2 ALA C 571 5.585 -16.587 13.104 1.00 0.00 H new ATOM 0 HB3 ALA C 571 3.948 -16.700 12.414 1.00 0.00 H new ATOM 204 N ASP C 572 3.324 -16.318 9.978 1.00 0.00 N ATOM 205 CA ASP C 572 2.490 -16.607 8.777 1.00 0.00 C ATOM 206 C ASP C 572 2.115 -15.294 8.087 1.00 0.00 C ATOM 207 O ASP C 572 1.685 -15.282 6.950 1.00 0.00 O ATOM 208 CB ASP C 572 1.217 -17.340 9.207 1.00 0.00 C ATOM 209 CG ASP C 572 1.522 -18.827 9.397 1.00 0.00 C ATOM 210 OD1 ASP C 572 2.328 -19.139 10.257 1.00 0.00 O ATOM 211 OD2 ASP C 572 0.944 -19.626 8.680 1.00 0.00 O ATOM 0 H ASP C 572 2.825 -16.335 10.868 1.00 0.00 H new ATOM 0 HA ASP C 572 3.054 -17.232 8.084 1.00 0.00 H new ATOM 0 HB2 ASP C 572 0.836 -16.915 10.136 1.00 0.00 H new ATOM 0 HB3 ASP C 572 0.439 -17.211 8.455 1.00 0.00 H new ATOM 216 N ARG C 573 2.271 -14.190 8.763 1.00 0.00 N ATOM 217 CA ARG C 573 1.920 -12.880 8.141 1.00 0.00 C ATOM 218 C ARG C 573 3.055 -11.883 8.386 1.00 0.00 C ATOM 219 O ARG C 573 3.822 -12.016 9.318 1.00 0.00 O ATOM 220 CB ARG C 573 0.620 -12.326 8.748 1.00 0.00 C ATOM 221 CG ARG C 573 0.129 -13.233 9.880 1.00 0.00 C ATOM 222 CD ARG C 573 -1.318 -12.879 10.228 1.00 0.00 C ATOM 223 NE ARG C 573 -1.527 -13.030 11.696 1.00 0.00 N ATOM 224 CZ ARG C 573 -2.615 -13.594 12.145 1.00 0.00 C ATOM 225 NH1 ARG C 573 -2.564 -14.793 12.659 1.00 0.00 N ATOM 226 NH2 ARG C 573 -3.753 -12.959 12.081 1.00 0.00 N ATOM 0 H ARG C 573 2.626 -14.137 9.718 1.00 0.00 H new ATOM 0 HA ARG C 573 1.775 -13.027 7.071 1.00 0.00 H new ATOM 0 HB2 ARG C 573 0.789 -11.319 9.128 1.00 0.00 H new ATOM 0 HB3 ARG C 573 -0.146 -12.251 7.976 1.00 0.00 H new ATOM 0 HG2 ARG C 573 0.196 -14.278 9.578 1.00 0.00 H new ATOM 0 HG3 ARG C 573 0.765 -13.114 10.757 1.00 0.00 H new ATOM 0 HD2 ARG C 573 -1.537 -11.856 9.922 1.00 0.00 H new ATOM 0 HD3 ARG C 573 -2.004 -13.528 9.684 1.00 0.00 H new ATOM 0 HE ARG C 573 -0.820 -12.693 12.349 1.00 0.00 H new ATOM 0 HH11 ARG C 573 -1.674 -15.289 12.710 1.00 0.00 H new ATOM 0 HH12 ARG C 573 -3.414 -15.234 13.010 1.00 0.00 H new ATOM 0 HH21 ARG C 573 -3.792 -12.022 11.680 1.00 0.00 H new ATOM 0 HH22 ARG C 573 -4.603 -13.400 12.432 1.00 0.00 H new ATOM 240 N PHE C 574 3.167 -10.882 7.555 1.00 0.00 N ATOM 241 CA PHE C 574 4.251 -9.878 7.741 1.00 0.00 C ATOM 242 C PHE C 574 3.676 -8.470 7.579 1.00 0.00 C ATOM 243 O PHE C 574 2.707 -8.262 6.876 1.00 0.00 O ATOM 244 CB PHE C 574 5.343 -10.105 6.693 1.00 0.00 C ATOM 245 CG PHE C 574 4.759 -9.921 5.312 1.00 0.00 C ATOM 246 CD1 PHE C 574 4.597 -8.634 4.787 1.00 0.00 C ATOM 247 CD2 PHE C 574 4.381 -11.039 4.558 1.00 0.00 C ATOM 248 CE1 PHE C 574 4.056 -8.464 3.507 1.00 0.00 C ATOM 249 CE2 PHE C 574 3.840 -10.868 3.278 1.00 0.00 C ATOM 250 CZ PHE C 574 3.677 -9.580 2.753 1.00 0.00 C ATOM 0 H PHE C 574 2.555 -10.717 6.756 1.00 0.00 H new ATOM 0 HA PHE C 574 4.676 -9.985 8.739 1.00 0.00 H new ATOM 0 HB2 PHE C 574 6.164 -9.405 6.849 1.00 0.00 H new ATOM 0 HB3 PHE C 574 5.757 -11.108 6.794 1.00 0.00 H new ATOM 0 HD1 PHE C 574 4.889 -7.772 5.369 1.00 0.00 H new ATOM 0 HD2 PHE C 574 4.507 -12.032 4.963 1.00 0.00 H new ATOM 0 HE1 PHE C 574 3.931 -7.471 3.101 1.00 0.00 H new ATOM 0 HE2 PHE C 574 3.548 -11.729 2.696 1.00 0.00 H new ATOM 0 HZ PHE C 574 3.259 -9.448 1.766 1.00 0.00 H new ATOM 260 N ASN C 575 4.264 -7.501 8.223 1.00 0.00 N ATOM 261 CA ASN C 575 3.751 -6.107 8.104 1.00 0.00 C ATOM 262 C ASN C 575 4.866 -5.198 7.585 1.00 0.00 C ATOM 263 O ASN C 575 5.943 -5.138 8.145 1.00 0.00 O ATOM 264 CB ASN C 575 3.289 -5.615 9.478 1.00 0.00 C ATOM 265 CG ASN C 575 2.160 -4.598 9.303 1.00 0.00 C ATOM 266 OD1 ASN C 575 2.285 -3.658 8.544 1.00 0.00 O ATOM 267 ND2 ASN C 575 1.054 -4.748 9.979 1.00 0.00 N ATOM 0 H ASN C 575 5.078 -7.614 8.827 1.00 0.00 H new ATOM 0 HA ASN C 575 2.911 -6.086 7.409 1.00 0.00 H new ATOM 0 HB2 ASN C 575 2.945 -6.456 10.080 1.00 0.00 H new ATOM 0 HB3 ASN C 575 4.123 -5.160 10.012 1.00 0.00 H new ATOM 0 HD21 ASN C 575 0.295 -4.076 9.870 1.00 0.00 H new ATOM 0 HD22 ASN C 575 0.949 -5.537 10.616 1.00 0.00 H new ATOM 274 N VAL C 576 4.620 -4.491 6.516 1.00 0.00 N ATOM 275 CA VAL C 576 5.670 -3.588 5.965 1.00 0.00 C ATOM 276 C VAL C 576 5.380 -2.149 6.394 1.00 0.00 C ATOM 277 O VAL C 576 4.264 -1.803 6.727 1.00 0.00 O ATOM 278 CB VAL C 576 5.673 -3.671 4.435 1.00 0.00 C ATOM 279 CG1 VAL C 576 7.087 -3.412 3.913 1.00 0.00 C ATOM 280 CG2 VAL C 576 5.220 -5.065 3.994 1.00 0.00 C ATOM 0 H VAL C 576 3.739 -4.499 6.001 1.00 0.00 H new ATOM 0 HA VAL C 576 6.644 -3.895 6.345 1.00 0.00 H new ATOM 0 HB VAL C 576 4.990 -2.922 4.033 1.00 0.00 H new ATOM 0 HG11 VAL C 576 7.090 -3.471 2.825 1.00 0.00 H new ATOM 0 HG12 VAL C 576 7.413 -2.419 4.223 1.00 0.00 H new ATOM 0 HG13 VAL C 576 7.767 -4.161 4.318 1.00 0.00 H new ATOM 0 HG21 VAL C 576 5.223 -5.121 2.905 1.00 0.00 H new ATOM 0 HG22 VAL C 576 5.901 -5.814 4.398 1.00 0.00 H new ATOM 0 HG23 VAL C 576 4.212 -5.254 4.364 1.00 0.00 H new ATOM 290 N THR C 577 6.376 -1.307 6.392 1.00 0.00 N ATOM 291 CA THR C 577 6.157 0.110 6.801 1.00 0.00 C ATOM 292 C THR C 577 6.445 1.033 5.616 1.00 0.00 C ATOM 293 O THR C 577 7.487 0.956 4.995 1.00 0.00 O ATOM 294 CB THR C 577 7.097 0.457 7.959 1.00 0.00 C ATOM 295 OG1 THR C 577 6.772 -0.344 9.086 1.00 0.00 O ATOM 296 CG2 THR C 577 6.942 1.936 8.318 1.00 0.00 C ATOM 0 H THR C 577 7.333 -1.538 6.125 1.00 0.00 H new ATOM 0 HA THR C 577 5.123 0.241 7.120 1.00 0.00 H new ATOM 0 HB THR C 577 8.128 0.265 7.662 1.00 0.00 H new ATOM 0 HG1 THR C 577 7.374 -0.125 9.828 1.00 0.00 H new ATOM 0 HG21 THR C 577 7.611 2.182 9.142 1.00 0.00 H new ATOM 0 HG22 THR C 577 7.192 2.549 7.452 1.00 0.00 H new ATOM 0 HG23 THR C 577 5.912 2.132 8.616 1.00 0.00 H new ATOM 304 N TYR C 578 5.530 1.906 5.296 1.00 0.00 N ATOM 305 CA TYR C 578 5.752 2.832 4.150 1.00 0.00 C ATOM 306 C TYR C 578 5.823 4.273 4.663 1.00 0.00 C ATOM 307 O TYR C 578 4.928 4.748 5.334 1.00 0.00 O ATOM 308 CB TYR C 578 4.597 2.700 3.155 1.00 0.00 C ATOM 309 CG TYR C 578 4.367 1.241 2.836 1.00 0.00 C ATOM 310 CD1 TYR C 578 3.562 0.459 3.672 1.00 0.00 C ATOM 311 CD2 TYR C 578 4.960 0.672 1.702 1.00 0.00 C ATOM 312 CE1 TYR C 578 3.348 -0.893 3.375 1.00 0.00 C ATOM 313 CE2 TYR C 578 4.746 -0.680 1.406 1.00 0.00 C ATOM 314 CZ TYR C 578 3.941 -1.462 2.242 1.00 0.00 C ATOM 315 OH TYR C 578 3.730 -2.794 1.948 1.00 0.00 O ATOM 0 H TYR C 578 4.638 2.018 5.778 1.00 0.00 H new ATOM 0 HA TYR C 578 6.689 2.577 3.654 1.00 0.00 H new ATOM 0 HB2 TYR C 578 3.691 3.138 3.574 1.00 0.00 H new ATOM 0 HB3 TYR C 578 4.825 3.251 2.242 1.00 0.00 H new ATOM 0 HD1 TYR C 578 3.105 0.898 4.547 1.00 0.00 H new ATOM 0 HD2 TYR C 578 5.581 1.275 1.057 1.00 0.00 H new ATOM 0 HE1 TYR C 578 2.726 -1.496 4.020 1.00 0.00 H new ATOM 0 HE2 TYR C 578 5.203 -1.120 0.532 1.00 0.00 H new ATOM 0 HH TYR C 578 2.994 -3.138 2.497 1.00 0.00 H new ATOM 325 N SER C 579 6.882 4.973 4.353 1.00 0.00 N ATOM 326 CA SER C 579 7.008 6.382 4.824 1.00 0.00 C ATOM 327 C SER C 579 6.542 7.333 3.719 1.00 0.00 C ATOM 328 O SER C 579 6.787 7.109 2.551 1.00 0.00 O ATOM 329 CB SER C 579 8.469 6.676 5.167 1.00 0.00 C ATOM 330 OG SER C 579 8.830 5.953 6.338 1.00 0.00 O ATOM 0 H SER C 579 7.664 4.630 3.795 1.00 0.00 H new ATOM 0 HA SER C 579 6.391 6.525 5.711 1.00 0.00 H new ATOM 0 HB2 SER C 579 9.114 6.391 4.336 1.00 0.00 H new ATOM 0 HB3 SER C 579 8.609 7.745 5.328 1.00 0.00 H new ATOM 0 HG SER C 579 9.766 6.137 6.561 1.00 0.00 H new ATOM 336 N VAL C 580 5.871 8.392 4.078 1.00 0.00 N ATOM 337 CA VAL C 580 5.387 9.353 3.047 1.00 0.00 C ATOM 338 C VAL C 580 5.848 10.768 3.408 1.00 0.00 C ATOM 339 O VAL C 580 6.197 11.048 4.537 1.00 0.00 O ATOM 340 CB VAL C 580 3.860 9.301 2.995 1.00 0.00 C ATOM 341 CG1 VAL C 580 3.331 10.429 2.112 1.00 0.00 C ATOM 342 CG2 VAL C 580 3.422 7.962 2.409 1.00 0.00 C ATOM 0 H VAL C 580 5.637 8.634 5.041 1.00 0.00 H new ATOM 0 HA VAL C 580 5.794 9.086 2.072 1.00 0.00 H new ATOM 0 HB VAL C 580 3.463 9.415 4.004 1.00 0.00 H new ATOM 0 HG11 VAL C 580 2.242 10.386 2.080 1.00 0.00 H new ATOM 0 HG12 VAL C 580 3.644 11.389 2.522 1.00 0.00 H new ATOM 0 HG13 VAL C 580 3.729 10.318 1.103 1.00 0.00 H new ATOM 0 HG21 VAL C 580 2.333 7.920 2.370 1.00 0.00 H new ATOM 0 HG22 VAL C 580 3.825 7.856 1.402 1.00 0.00 H new ATOM 0 HG23 VAL C 580 3.794 7.151 3.036 1.00 0.00 H new ATOM 352 N SER C 581 5.854 11.663 2.457 1.00 0.00 N ATOM 353 CA SER C 581 6.294 13.056 2.747 1.00 0.00 C ATOM 354 C SER C 581 5.090 13.996 2.676 1.00 0.00 C ATOM 355 O SER C 581 5.060 15.032 3.312 1.00 0.00 O ATOM 356 CB SER C 581 7.337 13.486 1.715 1.00 0.00 C ATOM 357 OG SER C 581 8.474 14.012 2.387 1.00 0.00 O ATOM 0 H SER C 581 5.573 11.489 1.492 1.00 0.00 H new ATOM 0 HA SER C 581 6.730 13.099 3.745 1.00 0.00 H new ATOM 0 HB2 SER C 581 7.626 12.636 1.097 1.00 0.00 H new ATOM 0 HB3 SER C 581 6.916 14.237 1.046 1.00 0.00 H new ATOM 0 HG SER C 581 9.145 14.287 1.728 1.00 0.00 H new ATOM 392 N SER C 585 -2.195 14.259 0.762 1.00 0.00 N ATOM 393 CA SER C 585 -2.645 13.853 -0.597 1.00 0.00 C ATOM 394 C SER C 585 -2.386 12.359 -0.792 1.00 0.00 C ATOM 395 O SER C 585 -1.577 11.958 -1.605 1.00 0.00 O ATOM 396 CB SER C 585 -1.872 14.647 -1.651 1.00 0.00 C ATOM 397 OG SER C 585 -2.188 14.144 -2.942 1.00 0.00 O ATOM 0 HA SER C 585 -3.711 14.055 -0.702 1.00 0.00 H new ATOM 0 HB2 SER C 585 -2.129 15.704 -1.587 1.00 0.00 H new ATOM 0 HB3 SER C 585 -0.800 14.568 -1.469 1.00 0.00 H new ATOM 0 HG SER C 585 -1.835 13.234 -3.034 1.00 0.00 H new ATOM 403 N TRP C 586 -3.069 11.531 -0.051 1.00 0.00 N ATOM 404 CA TRP C 586 -2.865 10.062 -0.194 1.00 0.00 C ATOM 405 C TRP C 586 -3.573 9.546 -1.443 1.00 0.00 C ATOM 406 O TRP C 586 -4.762 9.720 -1.621 1.00 0.00 O ATOM 407 CB TRP C 586 -3.412 9.334 1.034 1.00 0.00 C ATOM 408 CG TRP C 586 -2.312 9.136 2.024 1.00 0.00 C ATOM 409 CD1 TRP C 586 -2.136 9.849 3.160 1.00 0.00 C ATOM 410 CD2 TRP C 586 -1.232 8.160 1.987 1.00 0.00 C ATOM 411 NE1 TRP C 586 -1.018 9.371 3.814 1.00 0.00 N ATOM 412 CE2 TRP C 586 -0.429 8.333 3.134 1.00 0.00 C ATOM 413 CE3 TRP C 586 -0.875 7.152 1.076 1.00 0.00 C ATOM 414 CZ2 TRP C 586 0.685 7.538 3.376 1.00 0.00 C ATOM 415 CZ3 TRP C 586 0.250 6.346 1.314 1.00 0.00 C ATOM 416 CH2 TRP C 586 1.027 6.539 2.463 1.00 0.00 C ATOM 0 H TRP C 586 -3.759 11.808 0.647 1.00 0.00 H new ATOM 0 HA TRP C 586 -1.796 9.871 -0.284 1.00 0.00 H new ATOM 0 HB2 TRP C 586 -4.220 9.911 1.483 1.00 0.00 H new ATOM 0 HB3 TRP C 586 -3.832 8.371 0.743 1.00 0.00 H new ATOM 0 HD1 TRP C 586 -2.766 10.658 3.499 1.00 0.00 H new ATOM 0 HE1 TRP C 586 -0.671 9.744 4.697 1.00 0.00 H new ATOM 0 HE3 TRP C 586 -1.469 6.996 0.188 1.00 0.00 H new ATOM 0 HZ2 TRP C 586 1.281 7.692 4.263 1.00 0.00 H new ATOM 0 HZ3 TRP C 586 0.517 5.574 0.608 1.00 0.00 H new ATOM 0 HH2 TRP C 586 1.890 5.915 2.643 1.00 0.00 H new ATOM 427 N VAL C 587 -2.841 8.900 -2.303 1.00 0.00 N ATOM 428 CA VAL C 587 -3.442 8.348 -3.542 1.00 0.00 C ATOM 429 C VAL C 587 -2.520 7.260 -4.087 1.00 0.00 C ATOM 430 O VAL C 587 -2.422 7.050 -5.279 1.00 0.00 O ATOM 431 CB VAL C 587 -3.595 9.459 -4.576 1.00 0.00 C ATOM 432 CG1 VAL C 587 -2.218 9.853 -5.113 1.00 0.00 C ATOM 433 CG2 VAL C 587 -4.473 8.959 -5.726 1.00 0.00 C ATOM 0 H VAL C 587 -1.841 8.730 -2.198 1.00 0.00 H new ATOM 0 HA VAL C 587 -4.425 7.929 -3.326 1.00 0.00 H new ATOM 0 HB VAL C 587 -4.061 10.329 -4.113 1.00 0.00 H new ATOM 0 HG11 VAL C 587 -2.329 10.647 -5.852 1.00 0.00 H new ATOM 0 HG12 VAL C 587 -1.595 10.206 -4.292 1.00 0.00 H new ATOM 0 HG13 VAL C 587 -1.748 8.987 -5.579 1.00 0.00 H new ATOM 0 HG21 VAL C 587 -4.586 9.749 -6.468 1.00 0.00 H new ATOM 0 HG22 VAL C 587 -4.006 8.090 -6.189 1.00 0.00 H new ATOM 0 HG23 VAL C 587 -5.454 8.681 -5.341 1.00 0.00 H new ATOM 443 N VAL C 588 -1.840 6.568 -3.214 1.00 0.00 N ATOM 444 CA VAL C 588 -0.919 5.494 -3.669 1.00 0.00 C ATOM 445 C VAL C 588 -1.719 4.253 -4.004 1.00 0.00 C ATOM 446 O VAL C 588 -2.731 3.975 -3.395 1.00 0.00 O ATOM 447 CB VAL C 588 0.039 5.114 -2.547 1.00 0.00 C ATOM 448 CG1 VAL C 588 -0.783 4.660 -1.343 1.00 0.00 C ATOM 449 CG2 VAL C 588 0.921 3.947 -3.007 1.00 0.00 C ATOM 0 H VAL C 588 -1.884 6.702 -2.204 1.00 0.00 H new ATOM 0 HA VAL C 588 -0.370 5.860 -4.537 1.00 0.00 H new ATOM 0 HB VAL C 588 0.664 5.968 -2.285 1.00 0.00 H new ATOM 0 HG11 VAL C 588 -0.113 4.384 -0.529 1.00 0.00 H new ATOM 0 HG12 VAL C 588 -1.433 5.473 -1.019 1.00 0.00 H new ATOM 0 HG13 VAL C 588 -1.391 3.799 -1.621 1.00 0.00 H new ATOM 0 HG21 VAL C 588 1.608 3.672 -2.206 1.00 0.00 H new ATOM 0 HG22 VAL C 588 0.293 3.092 -3.255 1.00 0.00 H new ATOM 0 HG23 VAL C 588 1.490 4.246 -3.887 1.00 0.00 H new ATOM 459 N THR C 589 -1.252 3.488 -4.940 1.00 0.00 N ATOM 460 CA THR C 589 -1.964 2.237 -5.288 1.00 0.00 C ATOM 461 C THR C 589 -1.106 1.049 -4.851 1.00 0.00 C ATOM 462 O THR C 589 -0.024 0.830 -5.359 1.00 0.00 O ATOM 463 CB THR C 589 -2.209 2.178 -6.798 1.00 0.00 C ATOM 464 OG1 THR C 589 -3.141 3.186 -7.165 1.00 0.00 O ATOM 465 CG2 THR C 589 -2.767 0.804 -7.172 1.00 0.00 C ATOM 0 H THR C 589 -0.407 3.674 -5.480 1.00 0.00 H new ATOM 0 HA THR C 589 -2.927 2.205 -4.779 1.00 0.00 H new ATOM 0 HB THR C 589 -1.270 2.342 -7.326 1.00 0.00 H new ATOM 0 HG1 THR C 589 -3.297 3.151 -8.132 1.00 0.00 H new ATOM 0 HG21 THR C 589 -2.941 0.762 -8.247 1.00 0.00 H new ATOM 0 HG22 THR C 589 -2.051 0.032 -6.890 1.00 0.00 H new ATOM 0 HG23 THR C 589 -3.707 0.637 -6.645 1.00 0.00 H new ATOM 473 N LEU C 590 -1.575 0.286 -3.901 1.00 0.00 N ATOM 474 CA LEU C 590 -0.782 -0.881 -3.421 1.00 0.00 C ATOM 475 C LEU C 590 -0.947 -2.041 -4.401 1.00 0.00 C ATOM 476 O LEU C 590 -2.049 -2.444 -4.720 1.00 0.00 O ATOM 477 CB LEU C 590 -1.283 -1.305 -2.039 1.00 0.00 C ATOM 478 CG LEU C 590 -0.582 -0.473 -0.964 1.00 0.00 C ATOM 479 CD1 LEU C 590 0.881 -0.905 -0.857 1.00 0.00 C ATOM 480 CD2 LEU C 590 -0.649 1.008 -1.343 1.00 0.00 C ATOM 0 H LEU C 590 -2.473 0.421 -3.437 1.00 0.00 H new ATOM 0 HA LEU C 590 0.270 -0.605 -3.355 1.00 0.00 H new ATOM 0 HB2 LEU C 590 -2.362 -1.167 -1.974 1.00 0.00 H new ATOM 0 HB3 LEU C 590 -1.087 -2.365 -1.879 1.00 0.00 H new ATOM 0 HG LEU C 590 -1.077 -0.627 -0.005 1.00 0.00 H new ATOM 0 HD11 LEU C 590 1.380 -0.312 -0.091 1.00 0.00 H new ATOM 0 HD12 LEU C 590 0.930 -1.960 -0.588 1.00 0.00 H new ATOM 0 HD13 LEU C 590 1.377 -0.751 -1.815 1.00 0.00 H new ATOM 0 HD21 LEU C 590 -0.150 1.602 -0.578 1.00 0.00 H new ATOM 0 HD22 LEU C 590 -0.154 1.161 -2.302 1.00 0.00 H new ATOM 0 HD23 LEU C 590 -1.691 1.317 -1.420 1.00 0.00 H new ATOM 492 N GLY C 591 0.141 -2.580 -4.883 1.00 0.00 N ATOM 493 CA GLY C 591 0.046 -3.712 -5.847 1.00 0.00 C ATOM 494 C GLY C 591 0.478 -5.012 -5.168 1.00 0.00 C ATOM 495 O GLY C 591 1.628 -5.402 -5.225 1.00 0.00 O ATOM 0 H GLY C 591 1.089 -2.285 -4.651 1.00 0.00 H new ATOM 0 HA2 GLY C 591 -0.977 -3.805 -6.212 1.00 0.00 H new ATOM 0 HA3 GLY C 591 0.678 -3.517 -6.714 1.00 0.00 H new ATOM 499 N LEU C 592 -0.435 -5.690 -4.526 1.00 0.00 N ATOM 500 CA LEU C 592 -0.086 -6.960 -3.850 1.00 0.00 C ATOM 501 C LEU C 592 0.318 -8.000 -4.897 1.00 0.00 C ATOM 502 O LEU C 592 0.532 -7.682 -6.050 1.00 0.00 O ATOM 503 CB LEU C 592 -1.310 -7.452 -3.084 1.00 0.00 C ATOM 504 CG LEU C 592 -1.877 -6.312 -2.236 1.00 0.00 C ATOM 505 CD1 LEU C 592 -2.942 -6.862 -1.286 1.00 0.00 C ATOM 506 CD2 LEU C 592 -0.749 -5.675 -1.419 1.00 0.00 C ATOM 0 H LEU C 592 -1.413 -5.412 -4.444 1.00 0.00 H new ATOM 0 HA LEU C 592 0.746 -6.805 -3.163 1.00 0.00 H new ATOM 0 HB2 LEU C 592 -2.067 -7.812 -3.781 1.00 0.00 H new ATOM 0 HB3 LEU C 592 -1.038 -8.293 -2.446 1.00 0.00 H new ATOM 0 HG LEU C 592 -2.324 -5.562 -2.889 1.00 0.00 H new ATOM 0 HD11 LEU C 592 -3.346 -6.049 -0.682 1.00 0.00 H new ATOM 0 HD12 LEU C 592 -3.745 -7.318 -1.865 1.00 0.00 H new ATOM 0 HD13 LEU C 592 -2.495 -7.612 -0.633 1.00 0.00 H new ATOM 0 HD21 LEU C 592 -1.152 -4.862 -0.814 1.00 0.00 H new ATOM 0 HD22 LEU C 592 -0.303 -6.426 -0.767 1.00 0.00 H new ATOM 0 HD23 LEU C 592 0.012 -5.282 -2.094 1.00 0.00 H new ATOM 518 N ASN C 593 0.423 -9.241 -4.507 1.00 0.00 N ATOM 519 CA ASN C 593 0.810 -10.298 -5.483 1.00 0.00 C ATOM 520 C ASN C 593 -0.382 -11.224 -5.730 1.00 0.00 C ATOM 521 O ASN C 593 -0.239 -12.428 -5.816 1.00 0.00 O ATOM 522 CB ASN C 593 1.980 -11.111 -4.922 1.00 0.00 C ATOM 523 CG ASN C 593 2.870 -10.207 -4.068 1.00 0.00 C ATOM 524 OD1 ASN C 593 3.131 -9.076 -4.429 1.00 0.00 O ATOM 525 ND2 ASN C 593 3.350 -10.659 -2.942 1.00 0.00 N ATOM 0 H ASN C 593 0.258 -9.568 -3.555 1.00 0.00 H new ATOM 0 HA ASN C 593 1.110 -9.832 -6.422 1.00 0.00 H new ATOM 0 HB2 ASN C 593 1.605 -11.941 -4.322 1.00 0.00 H new ATOM 0 HB3 ASN C 593 2.560 -11.543 -5.738 1.00 0.00 H new ATOM 0 HD21 ASN C 593 3.944 -10.063 -2.365 1.00 0.00 H new ATOM 0 HD22 ASN C 593 3.131 -11.608 -2.639 1.00 0.00 H new ATOM 532 N GLY C 594 -1.560 -10.673 -5.845 1.00 0.00 N ATOM 533 CA GLY C 594 -2.760 -11.523 -6.086 1.00 0.00 C ATOM 534 C GLY C 594 -2.714 -12.746 -5.170 1.00 0.00 C ATOM 535 O GLY C 594 -2.536 -13.861 -5.618 1.00 0.00 O ATOM 0 H GLY C 594 -1.743 -9.671 -5.782 1.00 0.00 H new ATOM 0 HA2 GLY C 594 -3.668 -10.950 -5.899 1.00 0.00 H new ATOM 0 HA3 GLY C 594 -2.792 -11.838 -7.129 1.00 0.00 H new ATOM 539 N GLY C 595 -2.873 -12.548 -3.891 1.00 0.00 N ATOM 540 CA GLY C 595 -2.838 -13.701 -2.948 1.00 0.00 C ATOM 541 C GLY C 595 -2.908 -13.187 -1.508 1.00 0.00 C ATOM 542 O GLY C 595 -3.668 -13.682 -0.699 1.00 0.00 O ATOM 0 H GLY C 595 -3.026 -11.637 -3.458 1.00 0.00 H new ATOM 0 HA2 GLY C 595 -3.674 -14.372 -3.147 1.00 0.00 H new ATOM 0 HA3 GLY C 595 -1.925 -14.277 -3.095 1.00 0.00 H new ATOM 546 N GLN C 596 -2.121 -12.199 -1.181 1.00 0.00 N ATOM 547 CA GLN C 596 -2.144 -11.656 0.206 1.00 0.00 C ATOM 548 C GLN C 596 -3.330 -10.702 0.362 1.00 0.00 C ATOM 549 O GLN C 596 -3.984 -10.347 -0.599 1.00 0.00 O ATOM 550 CB GLN C 596 -0.842 -10.900 0.479 1.00 0.00 C ATOM 551 CG GLN C 596 0.329 -11.654 -0.153 1.00 0.00 C ATOM 552 CD GLN C 596 0.933 -10.809 -1.277 1.00 0.00 C ATOM 553 OE1 GLN C 596 1.032 -11.255 -2.402 1.00 0.00 O ATOM 554 NE2 GLN C 596 1.344 -9.598 -1.017 1.00 0.00 N ATOM 0 H GLN C 596 -1.463 -11.745 -1.814 1.00 0.00 H new ATOM 0 HA GLN C 596 -2.243 -12.477 0.916 1.00 0.00 H new ATOM 0 HB2 GLN C 596 -0.902 -9.892 0.070 1.00 0.00 H new ATOM 0 HB3 GLN C 596 -0.686 -10.799 1.553 1.00 0.00 H new ATOM 0 HG2 GLN C 596 1.086 -11.870 0.601 1.00 0.00 H new ATOM 0 HG3 GLN C 596 -0.011 -12.612 -0.546 1.00 0.00 H new ATOM 0 HE21 GLN C 596 1.261 -9.223 -0.072 1.00 0.00 H new ATOM 0 HE22 GLN C 596 1.748 -9.026 -1.759 1.00 0.00 H new ATOM 563 N SER C 597 -3.611 -10.284 1.564 1.00 0.00 N ATOM 564 CA SER C 597 -4.753 -9.352 1.782 1.00 0.00 C ATOM 565 C SER C 597 -4.473 -8.477 3.005 1.00 0.00 C ATOM 566 O SER C 597 -3.824 -8.895 3.943 1.00 0.00 O ATOM 567 CB SER C 597 -6.032 -10.159 2.015 1.00 0.00 C ATOM 568 OG SER C 597 -6.101 -11.213 1.063 1.00 0.00 O ATOM 0 H SER C 597 -3.099 -10.547 2.406 1.00 0.00 H new ATOM 0 HA SER C 597 -4.877 -8.719 0.904 1.00 0.00 H new ATOM 0 HB2 SER C 597 -6.040 -10.566 3.026 1.00 0.00 H new ATOM 0 HB3 SER C 597 -6.905 -9.513 1.924 1.00 0.00 H new ATOM 0 HG SER C 597 -6.918 -11.733 1.210 1.00 0.00 H new ATOM 574 N VAL C 598 -4.955 -7.265 3.003 1.00 0.00 N ATOM 575 CA VAL C 598 -4.714 -6.365 4.166 1.00 0.00 C ATOM 576 C VAL C 598 -5.500 -6.873 5.376 1.00 0.00 C ATOM 577 O VAL C 598 -6.715 -6.864 5.387 1.00 0.00 O ATOM 578 CB VAL C 598 -5.173 -4.949 3.817 1.00 0.00 C ATOM 579 CG1 VAL C 598 -4.982 -4.037 5.031 1.00 0.00 C ATOM 580 CG2 VAL C 598 -4.344 -4.417 2.646 1.00 0.00 C ATOM 0 H VAL C 598 -5.505 -6.859 2.246 1.00 0.00 H new ATOM 0 HA VAL C 598 -3.650 -6.354 4.403 1.00 0.00 H new ATOM 0 HB VAL C 598 -6.226 -4.968 3.538 1.00 0.00 H new ATOM 0 HG11 VAL C 598 -5.309 -3.027 4.783 1.00 0.00 H new ATOM 0 HG12 VAL C 598 -5.572 -4.414 5.866 1.00 0.00 H new ATOM 0 HG13 VAL C 598 -3.929 -4.019 5.310 1.00 0.00 H new ATOM 0 HG21 VAL C 598 -4.671 -3.408 2.397 1.00 0.00 H new ATOM 0 HG22 VAL C 598 -3.290 -4.398 2.925 1.00 0.00 H new ATOM 0 HG23 VAL C 598 -4.479 -5.066 1.780 1.00 0.00 H new ATOM 590 N GLN C 599 -4.817 -7.318 6.395 1.00 0.00 N ATOM 591 CA GLN C 599 -5.526 -7.826 7.603 1.00 0.00 C ATOM 592 C GLN C 599 -5.773 -6.669 8.574 1.00 0.00 C ATOM 593 O GLN C 599 -6.714 -6.682 9.343 1.00 0.00 O ATOM 594 CB GLN C 599 -4.669 -8.891 8.288 1.00 0.00 C ATOM 595 CG GLN C 599 -5.504 -9.618 9.345 1.00 0.00 C ATOM 596 CD GLN C 599 -4.974 -9.275 10.739 1.00 0.00 C ATOM 597 OE1 GLN C 599 -3.884 -8.756 10.876 1.00 0.00 O ATOM 598 NE2 GLN C 599 -5.705 -9.544 11.786 1.00 0.00 N ATOM 0 H GLN C 599 -3.799 -7.352 6.443 1.00 0.00 H new ATOM 0 HA GLN C 599 -6.480 -8.262 7.307 1.00 0.00 H new ATOM 0 HB2 GLN C 599 -4.297 -9.603 7.551 1.00 0.00 H new ATOM 0 HB3 GLN C 599 -3.798 -8.428 8.752 1.00 0.00 H new ATOM 0 HG2 GLN C 599 -6.551 -9.326 9.260 1.00 0.00 H new ATOM 0 HG3 GLN C 599 -5.459 -10.695 9.182 1.00 0.00 H new ATOM 0 HE21 GLN C 599 -6.620 -9.980 11.671 1.00 0.00 H new ATOM 0 HE22 GLN C 599 -5.361 -9.319 12.720 1.00 0.00 H new ATOM 607 N SER C 600 -4.936 -5.669 8.546 1.00 0.00 N ATOM 608 CA SER C 600 -5.123 -4.514 9.468 1.00 0.00 C ATOM 609 C SER C 600 -4.190 -3.373 9.055 1.00 0.00 C ATOM 610 O SER C 600 -3.301 -3.548 8.247 1.00 0.00 O ATOM 611 CB SER C 600 -4.799 -4.946 10.898 1.00 0.00 C ATOM 612 OG SER C 600 -5.994 -4.952 11.669 1.00 0.00 O ATOM 0 H SER C 600 -4.130 -5.602 7.924 1.00 0.00 H new ATOM 0 HA SER C 600 -6.157 -4.173 9.417 1.00 0.00 H new ATOM 0 HB2 SER C 600 -4.348 -5.938 10.897 1.00 0.00 H new ATOM 0 HB3 SER C 600 -4.071 -4.266 11.340 1.00 0.00 H new ATOM 0 HG SER C 600 -6.670 -5.501 11.220 1.00 0.00 H new ATOM 618 N SER C 601 -4.386 -2.207 9.607 1.00 0.00 N ATOM 619 CA SER C 601 -3.510 -1.056 9.247 1.00 0.00 C ATOM 620 C SER C 601 -3.682 0.056 10.283 1.00 0.00 C ATOM 621 O SER C 601 -4.633 0.071 11.039 1.00 0.00 O ATOM 622 CB SER C 601 -3.901 -0.531 7.865 1.00 0.00 C ATOM 623 OG SER C 601 -4.952 0.417 8.003 1.00 0.00 O ATOM 0 H SER C 601 -5.114 -2.002 10.291 1.00 0.00 H new ATOM 0 HA SER C 601 -2.470 -1.381 9.231 1.00 0.00 H new ATOM 0 HB2 SER C 601 -3.040 -0.069 7.382 1.00 0.00 H new ATOM 0 HB3 SER C 601 -4.220 -1.355 7.227 1.00 0.00 H new ATOM 0 HG SER C 601 -5.204 0.757 7.119 1.00 0.00 H new ATOM 629 N TRP C 602 -2.769 0.988 10.325 1.00 0.00 N ATOM 630 CA TRP C 602 -2.884 2.097 11.312 1.00 0.00 C ATOM 631 C TRP C 602 -2.113 3.317 10.804 1.00 0.00 C ATOM 632 O TRP C 602 -1.229 3.204 9.977 1.00 0.00 O ATOM 633 CB TRP C 602 -2.300 1.647 12.653 1.00 0.00 C ATOM 634 CG TRP C 602 -0.910 1.137 12.447 1.00 0.00 C ATOM 635 CD1 TRP C 602 0.195 1.911 12.343 1.00 0.00 C ATOM 636 CD2 TRP C 602 -0.457 -0.242 12.316 1.00 0.00 C ATOM 637 NE1 TRP C 602 1.295 1.098 12.158 1.00 0.00 N ATOM 638 CE2 TRP C 602 0.946 -0.238 12.134 1.00 0.00 C ATOM 639 CE3 TRP C 602 -1.119 -1.482 12.338 1.00 0.00 C ATOM 640 CZ2 TRP C 602 1.667 -1.423 11.979 1.00 0.00 C ATOM 641 CZ3 TRP C 602 -0.398 -2.677 12.183 1.00 0.00 C ATOM 642 CH2 TRP C 602 0.993 -2.646 12.003 1.00 0.00 C ATOM 0 H TRP C 602 -1.950 1.029 9.719 1.00 0.00 H new ATOM 0 HA TRP C 602 -3.934 2.360 11.441 1.00 0.00 H new ATOM 0 HB2 TRP C 602 -2.292 2.480 13.356 1.00 0.00 H new ATOM 0 HB3 TRP C 602 -2.924 0.867 13.090 1.00 0.00 H new ATOM 0 HD1 TRP C 602 0.213 2.990 12.396 1.00 0.00 H new ATOM 0 HE1 TRP C 602 2.249 1.442 12.052 1.00 0.00 H new ATOM 0 HE3 TRP C 602 -2.190 -1.516 12.475 1.00 0.00 H new ATOM 0 HZ2 TRP C 602 2.738 -1.394 11.842 1.00 0.00 H new ATOM 0 HZ3 TRP C 602 -0.917 -3.624 12.202 1.00 0.00 H new ATOM 0 HH2 TRP C 602 1.543 -3.568 11.883 1.00 0.00 H new ATOM 653 N ASN C 603 -2.439 4.482 11.293 1.00 0.00 N ATOM 654 CA ASN C 603 -1.727 5.708 10.840 1.00 0.00 C ATOM 655 C ASN C 603 -2.230 6.107 9.450 1.00 0.00 C ATOM 656 O ASN C 603 -1.585 6.848 8.736 1.00 0.00 O ATOM 657 CB ASN C 603 -0.222 5.432 10.778 1.00 0.00 C ATOM 658 CG ASN C 603 0.524 6.483 11.601 1.00 0.00 C ATOM 659 OD1 ASN C 603 1.024 7.451 11.061 1.00 0.00 O ATOM 660 ND2 ASN C 603 0.623 6.335 12.893 1.00 0.00 N ATOM 0 H ASN C 603 -3.169 4.637 11.988 1.00 0.00 H new ATOM 0 HA ASN C 603 -1.919 6.519 11.543 1.00 0.00 H new ATOM 0 HB2 ASN C 603 -0.008 4.435 11.163 1.00 0.00 H new ATOM 0 HB3 ASN C 603 0.120 5.455 9.743 1.00 0.00 H new ATOM 0 HD21 ASN C 603 1.119 7.031 13.449 1.00 0.00 H new ATOM 0 HD22 ASN C 603 0.204 5.523 13.347 1.00 0.00 H new ATOM 667 N ALA C 604 -3.377 5.622 9.063 1.00 0.00 N ATOM 668 CA ALA C 604 -3.919 5.975 7.720 1.00 0.00 C ATOM 669 C ALA C 604 -5.039 5.001 7.349 1.00 0.00 C ATOM 670 O ALA C 604 -5.120 3.906 7.870 1.00 0.00 O ATOM 671 CB ALA C 604 -2.801 5.888 6.680 1.00 0.00 C ATOM 0 H ALA C 604 -3.962 4.997 9.617 1.00 0.00 H new ATOM 0 HA ALA C 604 -4.315 6.990 7.744 1.00 0.00 H new ATOM 0 HB1 ALA C 604 -3.197 6.146 5.698 1.00 0.00 H new ATOM 0 HB2 ALA C 604 -2.004 6.583 6.944 1.00 0.00 H new ATOM 0 HB3 ALA C 604 -2.404 4.873 6.656 1.00 0.00 H new ATOM 677 N ALA C 605 -5.902 5.389 6.451 1.00 0.00 N ATOM 678 CA ALA C 605 -7.015 4.485 6.045 1.00 0.00 C ATOM 679 C ALA C 605 -6.671 3.821 4.711 1.00 0.00 C ATOM 680 O ALA C 605 -5.908 4.344 3.924 1.00 0.00 O ATOM 681 CB ALA C 605 -8.303 5.296 5.893 1.00 0.00 C ATOM 0 H ALA C 605 -5.885 6.294 5.980 1.00 0.00 H new ATOM 0 HA ALA C 605 -7.156 3.719 6.807 1.00 0.00 H new ATOM 0 HB1 ALA C 605 -9.117 4.634 5.596 1.00 0.00 H new ATOM 0 HB2 ALA C 605 -8.549 5.770 6.843 1.00 0.00 H new ATOM 0 HB3 ALA C 605 -8.162 6.063 5.131 1.00 0.00 H new ATOM 687 N LEU C 606 -7.228 2.669 4.448 1.00 0.00 N ATOM 688 CA LEU C 606 -6.930 1.973 3.164 1.00 0.00 C ATOM 689 C LEU C 606 -8.223 1.807 2.362 1.00 0.00 C ATOM 690 O LEU C 606 -9.312 1.944 2.882 1.00 0.00 O ATOM 691 CB LEU C 606 -6.333 0.596 3.457 1.00 0.00 C ATOM 692 CG LEU C 606 -4.846 0.597 3.092 1.00 0.00 C ATOM 693 CD1 LEU C 606 -4.130 1.709 3.865 1.00 0.00 C ATOM 694 CD2 LEU C 606 -4.226 -0.756 3.459 1.00 0.00 C ATOM 0 H LEU C 606 -7.876 2.181 5.066 1.00 0.00 H new ATOM 0 HA LEU C 606 -6.217 2.563 2.588 1.00 0.00 H new ATOM 0 HB2 LEU C 606 -6.460 0.350 4.511 1.00 0.00 H new ATOM 0 HB3 LEU C 606 -6.858 -0.169 2.886 1.00 0.00 H new ATOM 0 HG LEU C 606 -4.738 0.769 2.021 1.00 0.00 H new ATOM 0 HD11 LEU C 606 -3.071 1.709 3.605 1.00 0.00 H new ATOM 0 HD12 LEU C 606 -4.568 2.673 3.605 1.00 0.00 H new ATOM 0 HD13 LEU C 606 -4.240 1.537 4.936 1.00 0.00 H new ATOM 0 HD21 LEU C 606 -3.168 -0.754 3.199 1.00 0.00 H new ATOM 0 HD22 LEU C 606 -4.336 -0.928 4.530 1.00 0.00 H new ATOM 0 HD23 LEU C 606 -4.733 -1.549 2.910 1.00 0.00 H new ATOM 706 N THR C 607 -8.110 1.509 1.096 1.00 0.00 N ATOM 707 CA THR C 607 -9.331 1.332 0.260 1.00 0.00 C ATOM 708 C THR C 607 -9.220 0.028 -0.532 1.00 0.00 C ATOM 709 O THR C 607 -8.649 -0.013 -1.603 1.00 0.00 O ATOM 710 CB THR C 607 -9.460 2.508 -0.711 1.00 0.00 C ATOM 711 OG1 THR C 607 -9.115 3.712 -0.039 1.00 0.00 O ATOM 712 CG2 THR C 607 -10.900 2.599 -1.218 1.00 0.00 C ATOM 0 H THR C 607 -7.225 1.381 0.605 1.00 0.00 H new ATOM 0 HA THR C 607 -10.210 1.294 0.904 1.00 0.00 H new ATOM 0 HB THR C 607 -8.790 2.357 -1.557 1.00 0.00 H new ATOM 0 HG1 THR C 607 -8.140 3.786 0.020 1.00 0.00 H new ATOM 0 HG21 THR C 607 -10.990 3.437 -1.909 1.00 0.00 H new ATOM 0 HG22 THR C 607 -11.164 1.675 -1.732 1.00 0.00 H new ATOM 0 HG23 THR C 607 -11.574 2.750 -0.375 1.00 0.00 H new ATOM 720 N GLY C 608 -9.762 -1.041 -0.013 1.00 0.00 N ATOM 721 CA GLY C 608 -9.687 -2.342 -0.736 1.00 0.00 C ATOM 722 C GLY C 608 -9.098 -3.407 0.191 1.00 0.00 C ATOM 723 O GLY C 608 -8.814 -3.152 1.344 1.00 0.00 O ATOM 0 H GLY C 608 -10.253 -1.069 0.880 1.00 0.00 H new ATOM 0 HA2 GLY C 608 -10.680 -2.643 -1.069 1.00 0.00 H new ATOM 0 HA3 GLY C 608 -9.069 -2.239 -1.628 1.00 0.00 H new ATOM 727 N SER C 609 -8.913 -4.600 -0.303 1.00 0.00 N ATOM 728 CA SER C 609 -8.343 -5.680 0.550 1.00 0.00 C ATOM 729 C SER C 609 -7.841 -6.822 -0.337 1.00 0.00 C ATOM 730 O SER C 609 -7.830 -7.969 0.061 1.00 0.00 O ATOM 731 CB SER C 609 -9.423 -6.206 1.496 1.00 0.00 C ATOM 732 OG SER C 609 -9.646 -5.255 2.529 1.00 0.00 O ATOM 0 H SER C 609 -9.132 -4.874 -1.261 1.00 0.00 H new ATOM 0 HA SER C 609 -7.512 -5.281 1.132 1.00 0.00 H new ATOM 0 HB2 SER C 609 -10.347 -6.387 0.947 1.00 0.00 H new ATOM 0 HB3 SER C 609 -9.115 -7.160 1.924 1.00 0.00 H new ATOM 0 HG SER C 609 -9.120 -4.448 2.349 1.00 0.00 H new ATOM 738 N SER C 610 -7.425 -6.515 -1.535 1.00 0.00 N ATOM 739 CA SER C 610 -6.925 -7.583 -2.445 1.00 0.00 C ATOM 740 C SER C 610 -6.880 -7.052 -3.880 1.00 0.00 C ATOM 741 O SER C 610 -7.897 -6.887 -4.522 1.00 0.00 O ATOM 742 CB SER C 610 -7.861 -8.790 -2.379 1.00 0.00 C ATOM 743 OG SER C 610 -9.146 -8.365 -1.945 1.00 0.00 O ATOM 0 H SER C 610 -7.410 -5.572 -1.922 1.00 0.00 H new ATOM 0 HA SER C 610 -5.923 -7.882 -2.136 1.00 0.00 H new ATOM 0 HB2 SER C 610 -7.933 -9.263 -3.359 1.00 0.00 H new ATOM 0 HB3 SER C 610 -7.462 -9.537 -1.693 1.00 0.00 H new ATOM 0 HG SER C 610 -9.194 -8.413 -0.967 1.00 0.00 H new ATOM 749 N GLY C 611 -5.707 -6.783 -4.386 1.00 0.00 N ATOM 750 CA GLY C 611 -5.599 -6.262 -5.777 1.00 0.00 C ATOM 751 C GLY C 611 -5.027 -4.843 -5.751 1.00 0.00 C ATOM 752 O GLY C 611 -3.833 -4.643 -5.861 1.00 0.00 O ATOM 0 H GLY C 611 -4.820 -6.902 -3.896 1.00 0.00 H new ATOM 0 HA2 GLY C 611 -4.957 -6.913 -6.371 1.00 0.00 H new ATOM 0 HA3 GLY C 611 -6.580 -6.261 -6.253 1.00 0.00 H new ATOM 756 N THR C 612 -5.869 -3.857 -5.605 1.00 0.00 N ATOM 757 CA THR C 612 -5.372 -2.452 -5.571 1.00 0.00 C ATOM 758 C THR C 612 -5.905 -1.753 -4.320 1.00 0.00 C ATOM 759 O THR C 612 -7.057 -1.372 -4.252 1.00 0.00 O ATOM 760 CB THR C 612 -5.860 -1.710 -6.817 1.00 0.00 C ATOM 761 OG1 THR C 612 -5.171 -2.201 -7.959 1.00 0.00 O ATOM 762 CG2 THR C 612 -5.590 -0.213 -6.661 1.00 0.00 C ATOM 0 H THR C 612 -6.879 -3.963 -5.508 1.00 0.00 H new ATOM 0 HA THR C 612 -4.282 -2.452 -5.550 1.00 0.00 H new ATOM 0 HB THR C 612 -6.931 -1.872 -6.940 1.00 0.00 H new ATOM 0 HG1 THR C 612 -5.484 -1.728 -8.758 1.00 0.00 H new ATOM 0 HG21 THR C 612 -5.938 0.314 -7.549 1.00 0.00 H new ATOM 0 HG22 THR C 612 -6.119 0.163 -5.785 1.00 0.00 H new ATOM 0 HG23 THR C 612 -4.520 -0.047 -6.537 1.00 0.00 H new ATOM 770 N VAL C 613 -5.075 -1.577 -3.327 1.00 0.00 N ATOM 771 CA VAL C 613 -5.529 -0.903 -2.085 1.00 0.00 C ATOM 772 C VAL C 613 -4.931 0.509 -2.043 1.00 0.00 C ATOM 773 O VAL C 613 -3.742 0.683 -1.867 1.00 0.00 O ATOM 774 CB VAL C 613 -5.056 -1.735 -0.883 1.00 0.00 C ATOM 775 CG1 VAL C 613 -4.791 -0.833 0.320 1.00 0.00 C ATOM 776 CG2 VAL C 613 -6.136 -2.756 -0.520 1.00 0.00 C ATOM 0 H VAL C 613 -4.099 -1.874 -3.326 1.00 0.00 H new ATOM 0 HA VAL C 613 -6.616 -0.822 -2.056 1.00 0.00 H new ATOM 0 HB VAL C 613 -4.131 -2.247 -1.150 1.00 0.00 H new ATOM 0 HG11 VAL C 613 -4.457 -1.439 1.162 1.00 0.00 H new ATOM 0 HG12 VAL C 613 -4.019 -0.106 0.067 1.00 0.00 H new ATOM 0 HG13 VAL C 613 -5.708 -0.309 0.591 1.00 0.00 H new ATOM 0 HG21 VAL C 613 -5.805 -3.349 0.333 1.00 0.00 H new ATOM 0 HG22 VAL C 613 -7.058 -2.235 -0.263 1.00 0.00 H new ATOM 0 HG23 VAL C 613 -6.316 -3.413 -1.371 1.00 0.00 H new ATOM 786 N THR C 614 -5.743 1.518 -2.209 1.00 0.00 N ATOM 787 CA THR C 614 -5.208 2.908 -2.185 1.00 0.00 C ATOM 788 C THR C 614 -5.306 3.483 -0.770 1.00 0.00 C ATOM 789 O THR C 614 -6.235 3.203 -0.039 1.00 0.00 O ATOM 790 CB THR C 614 -6.009 3.787 -3.152 1.00 0.00 C ATOM 791 OG1 THR C 614 -6.485 2.990 -4.228 1.00 0.00 O ATOM 792 CG2 THR C 614 -5.112 4.902 -3.698 1.00 0.00 C ATOM 0 H THR C 614 -6.749 1.440 -2.359 1.00 0.00 H new ATOM 0 HA THR C 614 -4.162 2.890 -2.492 1.00 0.00 H new ATOM 0 HB THR C 614 -6.854 4.231 -2.625 1.00 0.00 H new ATOM 0 HG1 THR C 614 -6.999 3.549 -4.847 1.00 0.00 H new ATOM 0 HG21 THR C 614 -5.684 5.525 -4.385 1.00 0.00 H new ATOM 0 HG22 THR C 614 -4.747 5.513 -2.872 1.00 0.00 H new ATOM 0 HG23 THR C 614 -4.266 4.462 -4.226 1.00 0.00 H new ATOM 800 N ALA C 615 -4.353 4.289 -0.381 1.00 0.00 N ATOM 801 CA ALA C 615 -4.398 4.883 0.990 1.00 0.00 C ATOM 802 C ALA C 615 -5.338 6.089 0.993 1.00 0.00 C ATOM 803 O ALA C 615 -5.745 6.574 -0.044 1.00 0.00 O ATOM 804 CB ALA C 615 -2.994 5.334 1.412 1.00 0.00 C ATOM 0 H ALA C 615 -3.550 4.561 -0.948 1.00 0.00 H new ATOM 0 HA ALA C 615 -4.760 4.132 1.692 1.00 0.00 H new ATOM 0 HB1 ALA C 615 -3.036 5.766 2.412 1.00 0.00 H new ATOM 0 HB2 ALA C 615 -2.322 4.476 1.415 1.00 0.00 H new ATOM 0 HB3 ALA C 615 -2.625 6.081 0.709 1.00 0.00 H new ATOM 810 N ARG C 616 -5.686 6.578 2.152 1.00 0.00 N ATOM 811 CA ARG C 616 -6.600 7.752 2.222 1.00 0.00 C ATOM 812 C ARG C 616 -6.220 8.624 3.422 1.00 0.00 C ATOM 813 O ARG C 616 -5.677 8.135 4.393 1.00 0.00 O ATOM 814 CB ARG C 616 -8.042 7.267 2.380 1.00 0.00 C ATOM 815 CG ARG C 616 -8.803 7.489 1.071 1.00 0.00 C ATOM 816 CD ARG C 616 -10.018 6.561 1.023 1.00 0.00 C ATOM 817 NE ARG C 616 -11.222 7.293 1.508 1.00 0.00 N ATOM 818 CZ ARG C 616 -12.404 6.978 1.054 1.00 0.00 C ATOM 819 NH1 ARG C 616 -12.658 5.751 0.690 1.00 0.00 N ATOM 820 NH2 ARG C 616 -13.333 7.890 0.965 1.00 0.00 N ATOM 0 H ARG C 616 -5.376 6.215 3.053 1.00 0.00 H new ATOM 0 HA ARG C 616 -6.512 8.336 1.306 1.00 0.00 H new ATOM 0 HB2 ARG C 616 -8.054 6.210 2.645 1.00 0.00 H new ATOM 0 HB3 ARG C 616 -8.531 7.805 3.192 1.00 0.00 H new ATOM 0 HG2 ARG C 616 -9.123 8.528 0.996 1.00 0.00 H new ATOM 0 HG3 ARG C 616 -8.150 7.294 0.221 1.00 0.00 H new ATOM 0 HD2 ARG C 616 -10.180 6.208 0.004 1.00 0.00 H new ATOM 0 HD3 ARG C 616 -9.841 5.681 1.641 1.00 0.00 H new ATOM 0 HE ARG C 616 -11.122 8.040 2.195 1.00 0.00 H new ATOM 0 HH11 ARG C 616 -11.932 5.038 0.760 1.00 0.00 H new ATOM 0 HH12 ARG C 616 -13.582 5.505 0.335 1.00 0.00 H new ATOM 0 HH21 ARG C 616 -13.135 8.849 1.250 1.00 0.00 H new ATOM 0 HH22 ARG C 616 -14.257 7.644 0.610 1.00 0.00 H new ATOM 834 N PRO C 617 -6.520 9.894 3.318 1.00 0.00 N ATOM 835 CA PRO C 617 -6.224 10.870 4.382 1.00 0.00 C ATOM 836 C PRO C 617 -7.253 10.759 5.510 1.00 0.00 C ATOM 837 O PRO C 617 -8.442 10.667 5.273 1.00 0.00 O ATOM 838 CB PRO C 617 -6.339 12.221 3.670 1.00 0.00 C ATOM 839 CG PRO C 617 -7.229 11.985 2.427 1.00 0.00 C ATOM 840 CD PRO C 617 -7.181 10.475 2.131 1.00 0.00 C ATOM 0 HA PRO C 617 -5.249 10.718 4.845 1.00 0.00 H new ATOM 0 HB2 PRO C 617 -6.781 12.970 4.327 1.00 0.00 H new ATOM 0 HB3 PRO C 617 -5.356 12.592 3.379 1.00 0.00 H new ATOM 0 HG2 PRO C 617 -8.252 12.310 2.616 1.00 0.00 H new ATOM 0 HG3 PRO C 617 -6.864 12.559 1.575 1.00 0.00 H new ATOM 0 HD2 PRO C 617 -8.181 10.065 1.991 1.00 0.00 H new ATOM 0 HD3 PRO C 617 -6.620 10.265 1.220 1.00 0.00 H new ATOM 848 N ASN C 618 -6.807 10.765 6.736 1.00 0.00 N ATOM 849 CA ASN C 618 -7.759 10.660 7.877 1.00 0.00 C ATOM 850 C ASN C 618 -7.151 11.325 9.113 1.00 0.00 C ATOM 851 O ASN C 618 -7.470 10.980 10.234 1.00 0.00 O ATOM 852 CB ASN C 618 -8.038 9.185 8.175 1.00 0.00 C ATOM 853 CG ASN C 618 -8.353 8.451 6.871 1.00 0.00 C ATOM 854 OD1 ASN C 618 -7.457 8.035 6.163 1.00 0.00 O ATOM 855 ND2 ASN C 618 -9.597 8.272 6.520 1.00 0.00 N ATOM 0 H ASN C 618 -5.824 10.838 6.997 1.00 0.00 H new ATOM 0 HA ASN C 618 -8.692 11.161 7.618 1.00 0.00 H new ATOM 0 HB2 ASN C 618 -7.174 8.731 8.660 1.00 0.00 H new ATOM 0 HB3 ASN C 618 -8.876 9.095 8.867 1.00 0.00 H new ATOM 0 HD21 ASN C 618 -9.817 7.783 5.652 1.00 0.00 H new ATOM 0 HD22 ASN C 618 -10.350 8.621 7.114 1.00 0.00 H new ATOM 862 N GLY C 619 -6.277 12.273 8.919 1.00 0.00 N ATOM 863 CA GLY C 619 -5.649 12.958 10.084 1.00 0.00 C ATOM 864 C GLY C 619 -4.355 13.641 9.638 1.00 0.00 C ATOM 865 O GLY C 619 -4.362 14.768 9.181 1.00 0.00 O ATOM 0 H GLY C 619 -5.970 12.603 8.004 1.00 0.00 H new ATOM 0 HA2 GLY C 619 -6.336 13.694 10.500 1.00 0.00 H new ATOM 0 HA3 GLY C 619 -5.438 12.236 10.873 1.00 0.00 H new ATOM 869 N SER C 620 -3.244 12.970 9.769 1.00 0.00 N ATOM 870 CA SER C 620 -1.950 13.582 9.352 1.00 0.00 C ATOM 871 C SER C 620 -0.815 12.583 9.581 1.00 0.00 C ATOM 872 O SER C 620 0.152 12.871 10.258 1.00 0.00 O ATOM 873 CB SER C 620 -1.695 14.843 10.179 1.00 0.00 C ATOM 874 OG SER C 620 -2.279 15.961 9.524 1.00 0.00 O ATOM 0 H SER C 620 -3.176 12.025 10.146 1.00 0.00 H new ATOM 0 HA SER C 620 -1.995 13.843 8.295 1.00 0.00 H new ATOM 0 HB2 SER C 620 -2.119 14.729 11.177 1.00 0.00 H new ATOM 0 HB3 SER C 620 -0.624 14.999 10.304 1.00 0.00 H new ATOM 0 HG SER C 620 -3.254 15.860 9.511 1.00 0.00 H new ATOM 880 N GLY C 621 -0.924 11.408 9.022 1.00 0.00 N ATOM 881 CA GLY C 621 0.150 10.391 9.208 1.00 0.00 C ATOM 882 C GLY C 621 0.742 10.017 7.848 1.00 0.00 C ATOM 883 O GLY C 621 0.056 9.519 6.977 1.00 0.00 O ATOM 0 H GLY C 621 -1.710 11.109 8.445 1.00 0.00 H new ATOM 0 HA2 GLY C 621 0.930 10.786 9.860 1.00 0.00 H new ATOM 0 HA3 GLY C 621 -0.255 9.505 9.696 1.00 0.00 H new ATOM 887 N ASN C 622 2.010 10.254 7.658 1.00 0.00 N ATOM 888 CA ASN C 622 2.646 9.913 6.354 1.00 0.00 C ATOM 889 C ASN C 622 3.139 8.465 6.392 1.00 0.00 C ATOM 890 O ASN C 622 3.309 7.829 5.370 1.00 0.00 O ATOM 891 CB ASN C 622 3.832 10.846 6.103 1.00 0.00 C ATOM 892 CG ASN C 622 3.385 12.300 6.264 1.00 0.00 C ATOM 893 OD1 ASN C 622 2.756 12.650 7.243 1.00 0.00 O ATOM 894 ND2 ASN C 622 3.688 13.168 5.338 1.00 0.00 N ATOM 0 H ASN C 622 2.634 10.669 8.350 1.00 0.00 H new ATOM 0 HA ASN C 622 1.916 10.030 5.553 1.00 0.00 H new ATOM 0 HB2 ASN C 622 4.637 10.623 6.803 1.00 0.00 H new ATOM 0 HB3 ASN C 622 4.228 10.686 5.100 1.00 0.00 H new ATOM 0 HD21 ASN C 622 3.397 14.141 5.436 1.00 0.00 H new ATOM 0 HD22 ASN C 622 4.216 12.874 4.516 1.00 0.00 H new ATOM 901 N SER C 623 3.371 7.938 7.562 1.00 0.00 N ATOM 902 CA SER C 623 3.854 6.532 7.665 1.00 0.00 C ATOM 903 C SER C 623 2.722 5.643 8.181 1.00 0.00 C ATOM 904 O SER C 623 2.185 5.864 9.248 1.00 0.00 O ATOM 905 CB SER C 623 5.035 6.468 8.633 1.00 0.00 C ATOM 906 OG SER C 623 6.160 7.108 8.044 1.00 0.00 O ATOM 0 H SER C 623 3.247 8.420 8.452 1.00 0.00 H new ATOM 0 HA SER C 623 4.172 6.183 6.682 1.00 0.00 H new ATOM 0 HB2 SER C 623 4.776 6.955 9.573 1.00 0.00 H new ATOM 0 HB3 SER C 623 5.273 5.430 8.866 1.00 0.00 H new ATOM 0 HG SER C 623 6.919 7.070 8.663 1.00 0.00 H new ATOM 912 N PHE C 624 2.355 4.640 7.434 1.00 0.00 N ATOM 913 CA PHE C 624 1.257 3.740 7.885 1.00 0.00 C ATOM 914 C PHE C 624 1.708 2.284 7.764 1.00 0.00 C ATOM 915 O PHE C 624 2.405 1.912 6.840 1.00 0.00 O ATOM 916 CB PHE C 624 0.020 3.966 7.012 1.00 0.00 C ATOM 917 CG PHE C 624 0.273 3.429 5.624 1.00 0.00 C ATOM 918 CD1 PHE C 624 1.176 4.078 4.774 1.00 0.00 C ATOM 919 CD2 PHE C 624 -0.398 2.280 5.186 1.00 0.00 C ATOM 920 CE1 PHE C 624 1.408 3.578 3.486 1.00 0.00 C ATOM 921 CE2 PHE C 624 -0.164 1.781 3.899 1.00 0.00 C ATOM 922 CZ PHE C 624 0.738 2.430 3.049 1.00 0.00 C ATOM 0 H PHE C 624 2.767 4.404 6.531 1.00 0.00 H new ATOM 0 HA PHE C 624 1.012 3.959 8.924 1.00 0.00 H new ATOM 0 HB2 PHE C 624 -0.844 3.469 7.453 1.00 0.00 H new ATOM 0 HB3 PHE C 624 -0.214 5.029 6.964 1.00 0.00 H new ATOM 0 HD1 PHE C 624 1.694 4.964 5.111 1.00 0.00 H new ATOM 0 HD2 PHE C 624 -1.096 1.779 5.841 1.00 0.00 H new ATOM 0 HE1 PHE C 624 2.104 4.079 2.830 1.00 0.00 H new ATOM 0 HE2 PHE C 624 -0.680 0.894 3.562 1.00 0.00 H new ATOM 0 HZ PHE C 624 0.917 2.045 2.056 1.00 0.00 H new ATOM 932 N GLY C 625 1.316 1.455 8.693 1.00 0.00 N ATOM 933 CA GLY C 625 1.721 0.022 8.634 1.00 0.00 C ATOM 934 C GLY C 625 0.573 -0.806 8.057 1.00 0.00 C ATOM 935 O GLY C 625 -0.587 -0.497 8.251 1.00 0.00 O ATOM 0 H GLY C 625 0.733 1.708 9.490 1.00 0.00 H new ATOM 0 HA2 GLY C 625 2.612 -0.091 8.016 1.00 0.00 H new ATOM 0 HA3 GLY C 625 1.977 -0.336 9.631 1.00 0.00 H new ATOM 939 N VAL C 626 0.883 -1.854 7.346 1.00 0.00 N ATOM 940 CA VAL C 626 -0.194 -2.697 6.756 1.00 0.00 C ATOM 941 C VAL C 626 0.182 -4.175 6.885 1.00 0.00 C ATOM 942 O VAL C 626 1.289 -4.572 6.580 1.00 0.00 O ATOM 943 CB VAL C 626 -0.367 -2.342 5.279 1.00 0.00 C ATOM 944 CG1 VAL C 626 -1.585 -3.076 4.716 1.00 0.00 C ATOM 945 CG2 VAL C 626 -0.572 -0.832 5.140 1.00 0.00 C ATOM 0 H VAL C 626 1.835 -2.163 7.148 1.00 0.00 H new ATOM 0 HA VAL C 626 -1.128 -2.514 7.286 1.00 0.00 H new ATOM 0 HB VAL C 626 0.524 -2.641 4.726 1.00 0.00 H new ATOM 0 HG11 VAL C 626 -1.708 -2.823 3.663 1.00 0.00 H new ATOM 0 HG12 VAL C 626 -1.440 -4.152 4.816 1.00 0.00 H new ATOM 0 HG13 VAL C 626 -2.477 -2.778 5.267 1.00 0.00 H new ATOM 0 HG21 VAL C 626 -0.696 -0.577 4.087 1.00 0.00 H new ATOM 0 HG22 VAL C 626 -1.463 -0.533 5.693 1.00 0.00 H new ATOM 0 HG23 VAL C 626 0.296 -0.309 5.541 1.00 0.00 H new ATOM 955 N THR C 627 -0.733 -4.991 7.331 1.00 0.00 N ATOM 956 CA THR C 627 -0.430 -6.443 7.475 1.00 0.00 C ATOM 957 C THR C 627 -0.732 -7.155 6.155 1.00 0.00 C ATOM 958 O THR C 627 -1.591 -6.743 5.400 1.00 0.00 O ATOM 959 CB THR C 627 -1.297 -7.038 8.587 1.00 0.00 C ATOM 960 OG1 THR C 627 -1.048 -6.344 9.801 1.00 0.00 O ATOM 961 CG2 THR C 627 -0.958 -8.518 8.763 1.00 0.00 C ATOM 0 H THR C 627 -1.677 -4.715 7.602 1.00 0.00 H new ATOM 0 HA THR C 627 0.622 -6.574 7.728 1.00 0.00 H new ATOM 0 HB THR C 627 -2.349 -6.939 8.321 1.00 0.00 H new ATOM 0 HG1 THR C 627 -1.603 -6.723 10.514 1.00 0.00 H new ATOM 0 HG21 THR C 627 -1.576 -8.941 9.555 1.00 0.00 H new ATOM 0 HG22 THR C 627 -1.150 -9.049 7.830 1.00 0.00 H new ATOM 0 HG23 THR C 627 0.094 -8.621 9.029 1.00 0.00 H new ATOM 969 N PHE C 628 -0.032 -8.217 5.869 1.00 0.00 N ATOM 970 CA PHE C 628 -0.281 -8.949 4.595 1.00 0.00 C ATOM 971 C PHE C 628 -0.281 -10.455 4.863 1.00 0.00 C ATOM 972 O PHE C 628 0.662 -11.001 5.402 1.00 0.00 O ATOM 973 CB PHE C 628 0.821 -8.608 3.589 1.00 0.00 C ATOM 974 CG PHE C 628 0.799 -7.125 3.303 1.00 0.00 C ATOM 975 CD1 PHE C 628 -0.183 -6.591 2.462 1.00 0.00 C ATOM 976 CD2 PHE C 628 1.761 -6.287 3.879 1.00 0.00 C ATOM 977 CE1 PHE C 628 -0.204 -5.216 2.195 1.00 0.00 C ATOM 978 CE2 PHE C 628 1.739 -4.911 3.613 1.00 0.00 C ATOM 979 CZ PHE C 628 0.757 -4.376 2.771 1.00 0.00 C ATOM 0 H PHE C 628 0.700 -8.610 6.461 1.00 0.00 H new ATOM 0 HA PHE C 628 -1.248 -8.654 4.188 1.00 0.00 H new ATOM 0 HB2 PHE C 628 1.794 -8.898 3.986 1.00 0.00 H new ATOM 0 HB3 PHE C 628 0.673 -9.170 2.667 1.00 0.00 H new ATOM 0 HD1 PHE C 628 -0.925 -7.239 2.019 1.00 0.00 H new ATOM 0 HD2 PHE C 628 2.519 -6.700 4.528 1.00 0.00 H new ATOM 0 HE1 PHE C 628 -0.961 -4.804 1.545 1.00 0.00 H new ATOM 0 HE2 PHE C 628 2.480 -4.263 4.058 1.00 0.00 H new ATOM 0 HZ PHE C 628 0.741 -3.316 2.566 1.00 0.00 H new ATOM 989 N TYR C 629 -1.333 -11.132 4.491 1.00 0.00 N ATOM 990 CA TYR C 629 -1.394 -12.603 4.723 1.00 0.00 C ATOM 991 C TYR C 629 -0.462 -13.314 3.740 1.00 0.00 C ATOM 992 O TYR C 629 -0.379 -12.959 2.581 1.00 0.00 O ATOM 993 CB TYR C 629 -2.827 -13.094 4.510 1.00 0.00 C ATOM 994 CG TYR C 629 -3.584 -13.021 5.814 1.00 0.00 C ATOM 995 CD1 TYR C 629 -3.330 -13.957 6.824 1.00 0.00 C ATOM 996 CD2 TYR C 629 -4.539 -12.018 6.015 1.00 0.00 C ATOM 997 CE1 TYR C 629 -4.032 -13.889 8.034 1.00 0.00 C ATOM 998 CE2 TYR C 629 -5.241 -11.950 7.224 1.00 0.00 C ATOM 999 CZ TYR C 629 -4.987 -12.886 8.234 1.00 0.00 C ATOM 1000 OH TYR C 629 -5.678 -12.819 9.426 1.00 0.00 O ATOM 0 H TYR C 629 -2.153 -10.730 4.036 1.00 0.00 H new ATOM 0 HA TYR C 629 -1.082 -12.822 5.744 1.00 0.00 H new ATOM 0 HB2 TYR C 629 -3.323 -12.484 3.755 1.00 0.00 H new ATOM 0 HB3 TYR C 629 -2.820 -14.119 4.138 1.00 0.00 H new ATOM 0 HD1 TYR C 629 -2.593 -14.731 6.670 1.00 0.00 H new ATOM 0 HD2 TYR C 629 -4.735 -11.296 5.236 1.00 0.00 H new ATOM 0 HE1 TYR C 629 -3.836 -14.611 8.813 1.00 0.00 H new ATOM 0 HE2 TYR C 629 -5.978 -11.176 7.378 1.00 0.00 H new ATOM 0 HH TYR C 629 -5.382 -13.542 10.017 1.00 0.00 H new ATOM 1010 N LYS C 630 0.241 -14.316 4.193 1.00 0.00 N ATOM 1011 CA LYS C 630 1.167 -15.048 3.283 1.00 0.00 C ATOM 1012 C LYS C 630 0.450 -16.267 2.701 1.00 0.00 C ATOM 1013 O LYS C 630 0.181 -16.336 1.518 1.00 0.00 O ATOM 1014 CB LYS C 630 2.397 -15.507 4.069 1.00 0.00 C ATOM 1015 CG LYS C 630 2.950 -14.335 4.882 1.00 0.00 C ATOM 1016 CD LYS C 630 3.988 -14.852 5.881 1.00 0.00 C ATOM 1017 CE LYS C 630 5.351 -14.958 5.194 1.00 0.00 C ATOM 1018 NZ LYS C 630 5.818 -16.373 5.234 1.00 0.00 N ATOM 0 H LYS C 630 0.214 -14.659 5.153 1.00 0.00 H new ATOM 0 HA LYS C 630 1.479 -14.388 2.473 1.00 0.00 H new ATOM 0 HB2 LYS C 630 2.131 -16.330 4.732 1.00 0.00 H new ATOM 0 HB3 LYS C 630 3.159 -15.881 3.386 1.00 0.00 H new ATOM 0 HG2 LYS C 630 3.404 -13.600 4.218 1.00 0.00 H new ATOM 0 HG3 LYS C 630 2.141 -13.831 5.410 1.00 0.00 H new ATOM 0 HD2 LYS C 630 4.052 -14.179 6.736 1.00 0.00 H new ATOM 0 HD3 LYS C 630 3.685 -15.827 6.264 1.00 0.00 H new ATOM 0 HE2 LYS C 630 5.277 -14.617 4.161 1.00 0.00 H new ATOM 0 HE3 LYS C 630 6.073 -14.311 5.693 1.00 0.00 H new ATOM 0 HZ1 LYS C 630 6.744 -16.446 4.767 1.00 0.00 H new ATOM 0 HZ2 LYS C 630 5.903 -16.683 6.223 1.00 0.00 H new ATOM 0 HZ3 LYS C 630 5.132 -16.979 4.740 1.00 0.00 H new ATOM 1085 N THR C 636 7.117 -9.345 -0.965 1.00 0.00 N ATOM 1086 CA THR C 636 6.593 -8.166 -0.220 1.00 0.00 C ATOM 1087 C THR C 636 5.937 -7.194 -1.208 1.00 0.00 C ATOM 1088 O THR C 636 6.431 -7.006 -2.302 1.00 0.00 O ATOM 1089 CB THR C 636 7.755 -7.466 0.491 1.00 0.00 C ATOM 1090 OG1 THR C 636 8.626 -8.443 1.045 1.00 0.00 O ATOM 1091 CG2 THR C 636 7.216 -6.572 1.608 1.00 0.00 C ATOM 0 HA THR C 636 5.856 -8.490 0.515 1.00 0.00 H new ATOM 0 HB THR C 636 8.300 -6.854 -0.227 1.00 0.00 H new ATOM 0 HG1 THR C 636 8.506 -9.293 0.573 1.00 0.00 H new ATOM 0 HG21 THR C 636 8.047 -6.077 2.110 1.00 0.00 H new ATOM 0 HG22 THR C 636 6.549 -5.822 1.184 1.00 0.00 H new ATOM 0 HG23 THR C 636 6.667 -7.180 2.328 1.00 0.00 H new ATOM 1099 N PRO C 637 4.844 -6.602 -0.794 1.00 0.00 N ATOM 1100 CA PRO C 637 4.102 -5.641 -1.630 1.00 0.00 C ATOM 1101 C PRO C 637 4.818 -4.288 -1.644 1.00 0.00 C ATOM 1102 O PRO C 637 5.746 -4.058 -0.893 1.00 0.00 O ATOM 1103 CB PRO C 637 2.741 -5.537 -0.937 1.00 0.00 C ATOM 1104 CG PRO C 637 2.961 -5.983 0.527 1.00 0.00 C ATOM 1105 CD PRO C 637 4.246 -6.832 0.539 1.00 0.00 C ATOM 0 HA PRO C 637 4.017 -5.950 -2.672 1.00 0.00 H new ATOM 0 HB2 PRO C 637 2.361 -4.516 -0.979 1.00 0.00 H new ATOM 0 HB3 PRO C 637 2.005 -6.172 -1.430 1.00 0.00 H new ATOM 0 HG2 PRO C 637 3.061 -5.119 1.184 1.00 0.00 H new ATOM 0 HG3 PRO C 637 2.111 -6.562 0.888 1.00 0.00 H new ATOM 0 HD2 PRO C 637 4.921 -6.522 1.337 1.00 0.00 H new ATOM 0 HD3 PRO C 637 4.025 -7.887 0.700 1.00 0.00 H new ATOM 1113 N GLY C 638 4.399 -3.389 -2.494 1.00 0.00 N ATOM 1114 CA GLY C 638 5.066 -2.059 -2.551 1.00 0.00 C ATOM 1115 C GLY C 638 4.020 -0.962 -2.771 1.00 0.00 C ATOM 1116 O GLY C 638 2.971 -1.192 -3.343 1.00 0.00 O ATOM 0 H GLY C 638 3.627 -3.518 -3.148 1.00 0.00 H new ATOM 0 HA2 GLY C 638 5.610 -1.875 -1.624 1.00 0.00 H new ATOM 0 HA3 GLY C 638 5.798 -2.043 -3.359 1.00 0.00 H new ATOM 1120 N ALA C 639 4.305 0.231 -2.320 1.00 0.00 N ATOM 1121 CA ALA C 639 3.340 1.350 -2.501 1.00 0.00 C ATOM 1122 C ALA C 639 3.718 2.145 -3.751 1.00 0.00 C ATOM 1123 O ALA C 639 4.870 2.446 -3.984 1.00 0.00 O ATOM 1124 CB ALA C 639 3.385 2.269 -1.280 1.00 0.00 C ATOM 0 H ALA C 639 5.167 0.477 -1.833 1.00 0.00 H new ATOM 0 HA ALA C 639 2.333 0.948 -2.613 1.00 0.00 H new ATOM 0 HB1 ALA C 639 2.678 3.088 -1.414 1.00 0.00 H new ATOM 0 HB2 ALA C 639 3.119 1.702 -0.388 1.00 0.00 H new ATOM 0 HB3 ALA C 639 4.391 2.673 -1.166 1.00 0.00 H new ATOM 1130 N THR C 640 2.754 2.468 -4.564 1.00 0.00 N ATOM 1131 CA THR C 640 3.050 3.226 -5.813 1.00 0.00 C ATOM 1132 C THR C 640 2.777 4.719 -5.627 1.00 0.00 C ATOM 1133 O THR C 640 1.824 5.125 -4.998 1.00 0.00 O ATOM 1134 CB THR C 640 2.142 2.732 -6.918 1.00 0.00 C ATOM 1135 OG1 THR C 640 1.814 1.368 -6.696 1.00 0.00 O ATOM 1136 CG2 THR C 640 2.839 2.886 -8.271 1.00 0.00 C ATOM 0 H THR C 640 1.771 2.240 -4.419 1.00 0.00 H new ATOM 0 HA THR C 640 4.101 3.074 -6.059 1.00 0.00 H new ATOM 0 HB THR C 640 1.227 3.324 -6.920 1.00 0.00 H new ATOM 0 HG1 THR C 640 0.872 1.296 -6.435 1.00 0.00 H new ATOM 0 HG21 THR C 640 2.180 2.529 -9.062 1.00 0.00 H new ATOM 0 HG22 THR C 640 3.074 3.937 -8.442 1.00 0.00 H new ATOM 0 HG23 THR C 640 3.760 2.303 -8.274 1.00 0.00 H new ATOM 1144 N CYS C 641 3.586 5.537 -6.219 1.00 0.00 N ATOM 1145 CA CYS C 641 3.380 7.010 -6.118 1.00 0.00 C ATOM 1146 C CYS C 641 4.120 7.709 -7.259 1.00 0.00 C ATOM 1147 O CYS C 641 5.094 8.404 -7.048 1.00 0.00 O ATOM 1148 CB CYS C 641 3.905 7.517 -4.772 1.00 0.00 C ATOM 1149 SG CYS C 641 2.559 7.512 -3.561 1.00 0.00 S ATOM 0 H CYS C 641 4.392 5.252 -6.776 1.00 0.00 H new ATOM 0 HA CYS C 641 2.315 7.231 -6.190 1.00 0.00 H new ATOM 0 HB2 CYS C 641 4.722 6.884 -4.426 1.00 0.00 H new ATOM 0 HB3 CYS C 641 4.306 8.524 -4.882 1.00 0.00 H new ATOM 0 HG CYS C 641 1.687 6.604 -3.885 1.00 0.00 H new