USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 159 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: A 194 CYS SG : rot 103:sc= -3.18 USER MOD Set 1.2: A 196 CYS SG : rot 143:sc= 0.256 USER MOD Set 1.3: B 20 CYS SG : rot -120:sc= -0.595 USER MOD Set 1.4: B 23 CYS SG : rot -102:sc= -0.837 USER MOD Single : A 195 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00642) USER MOD Single : B 22 ASN : amide:sc= -0.119 K(o=-0.12,f=-1!) USER MOD Single : B 24 HIS : no HD1:sc= -0.348 X(o=-0.35,f=-0.11) USER MOD Single : B 25 TYR OH : rot 180:sc= -0.0588 USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 192 3.726 -10.930 2.079 1.00 0.00 N ATOM 90 CA ARG A 192 2.403 -10.754 1.492 1.00 0.00 C ATOM 91 C ARG A 192 1.903 -9.327 1.694 1.00 0.00 C ATOM 92 O ARG A 192 1.957 -8.789 2.800 1.00 0.00 O ATOM 93 CB ARG A 192 1.414 -11.743 2.098 1.00 0.00 C ATOM 94 CG ARG A 192 0.307 -12.157 1.140 1.00 0.00 C ATOM 95 CD ARG A 192 -0.011 -13.638 1.262 1.00 0.00 C ATOM 96 NE ARG A 192 -0.576 -14.179 0.027 1.00 0.00 N ATOM 97 CZ ARG A 192 -0.992 -15.437 -0.109 1.00 0.00 C ATOM 98 NH1 ARG A 192 -0.908 -16.285 0.909 1.00 0.00 N ATOM 99 NH2 ARG A 192 -1.495 -15.847 -1.265 1.00 0.00 N ATOM 0 HA ARG A 192 2.482 -10.944 0.422 1.00 0.00 H new ATOM 0 HB2 ARG A 192 1.954 -12.632 2.423 1.00 0.00 H new ATOM 0 HB3 ARG A 192 0.967 -11.299 2.987 1.00 0.00 H new ATOM 0 HG2 ARG A 192 -0.590 -11.573 1.345 1.00 0.00 H new ATOM 0 HG3 ARG A 192 0.607 -11.931 0.117 1.00 0.00 H new ATOM 0 HD2 ARG A 192 0.897 -14.184 1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 192 -0.714 -13.792 2.081 1.00 0.00 H new ATOM 0 HE ARG A 192 -0.656 -13.557 -0.777 1.00 0.00 H new ATOM 0 HH11 ARG A 192 -0.523 -15.974 1.801 1.00 0.00 H new ATOM 0 HH12 ARG A 192 -1.228 -17.247 0.799 1.00 0.00 H new ATOM 0 HH21 ARG A 192 -1.563 -15.199 -2.050 1.00 0.00 H new ATOM 0 HH22 ARG A 192 -1.814 -16.810 -1.370 1.00 0.00 H new ATOM 113 N VAL A 193 1.426 -8.716 0.614 1.00 0.00 N ATOM 114 CA VAL A 193 0.924 -7.348 0.664 1.00 0.00 C ATOM 115 C VAL A 193 -0.431 -7.229 -0.033 1.00 0.00 C ATOM 116 O VAL A 193 -1.052 -8.230 -0.387 1.00 0.00 O ATOM 117 CB VAL A 193 1.921 -6.354 0.031 1.00 0.00 C ATOM 118 CG1 VAL A 193 3.256 -6.399 0.761 1.00 0.00 C ATOM 119 CG2 VAL A 193 2.106 -6.641 -1.453 1.00 0.00 C ATOM 0 H VAL A 193 1.377 -9.148 -0.309 1.00 0.00 H new ATOM 0 HA VAL A 193 0.803 -7.095 1.717 1.00 0.00 H new ATOM 0 HB VAL A 193 1.510 -5.349 0.130 1.00 0.00 H new ATOM 0 HG11 VAL A 193 3.946 -5.692 0.301 1.00 0.00 H new ATOM 0 HG12 VAL A 193 3.108 -6.133 1.808 1.00 0.00 H new ATOM 0 HG13 VAL A 193 3.671 -7.405 0.698 1.00 0.00 H new ATOM 0 HG21 VAL A 193 2.813 -5.927 -1.876 1.00 0.00 H new ATOM 0 HG22 VAL A 193 2.490 -7.653 -1.583 1.00 0.00 H new ATOM 0 HG23 VAL A 193 1.147 -6.549 -1.964 1.00 0.00 H new ATOM 129 N CYS A 194 -0.892 -5.993 -0.185 1.00 0.00 N ATOM 130 CA CYS A 194 -2.187 -5.704 -0.790 1.00 0.00 C ATOM 131 C CYS A 194 -2.438 -6.501 -2.065 1.00 0.00 C ATOM 132 O CYS A 194 -1.625 -6.499 -2.991 1.00 0.00 O ATOM 133 CB CYS A 194 -2.291 -4.211 -1.088 1.00 0.00 C ATOM 134 SG CYS A 194 -3.862 -3.713 -1.861 1.00 0.00 S ATOM 0 H CYS A 194 -0.378 -5.162 0.108 1.00 0.00 H new ATOM 0 HA CYS A 194 -2.950 -6.004 -0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 194 -2.165 -3.657 -0.158 1.00 0.00 H new ATOM 0 HB3 CYS A 194 -1.469 -3.925 -1.744 1.00 0.00 H new ATOM 0 HG CYS A 194 -4.623 -3.148 -0.971 1.00 0.00 H new ATOM 139 N LYS A 195 -3.603 -7.142 -2.114 1.00 0.00 N ATOM 140 CA LYS A 195 -4.020 -7.901 -3.272 1.00 0.00 C ATOM 141 C LYS A 195 -5.447 -7.511 -3.619 1.00 0.00 C ATOM 142 O LYS A 195 -6.382 -8.299 -3.469 1.00 0.00 O ATOM 143 CB LYS A 195 -3.937 -9.400 -3.011 1.00 0.00 C ATOM 144 CG LYS A 195 -2.862 -9.803 -2.013 1.00 0.00 C ATOM 145 CD LYS A 195 -3.050 -11.236 -1.538 1.00 0.00 C ATOM 146 CE LYS A 195 -3.055 -12.216 -2.701 1.00 0.00 C ATOM 147 NZ LYS A 195 -1.714 -12.329 -3.340 1.00 0.00 N ATOM 0 H LYS A 195 -4.278 -7.145 -1.349 1.00 0.00 H new ATOM 0 HA LYS A 195 -3.353 -7.675 -4.104 1.00 0.00 H new ATOM 0 HB2 LYS A 195 -4.904 -9.748 -2.646 1.00 0.00 H new ATOM 0 HB3 LYS A 195 -3.750 -9.912 -3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 195 -1.879 -9.697 -2.473 1.00 0.00 H new ATOM 0 HG3 LYS A 195 -2.888 -9.129 -1.157 1.00 0.00 H new ATOM 0 HD2 LYS A 195 -2.251 -11.498 -0.845 1.00 0.00 H new ATOM 0 HD3 LYS A 195 -3.988 -11.318 -0.989 1.00 0.00 H new ATOM 0 HE2 LYS A 195 -3.372 -13.197 -2.347 1.00 0.00 H new ATOM 0 HE3 LYS A 195 -3.785 -11.894 -3.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 -1.752 -13.032 -4.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 -1.437 -11.406 -3.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 -1.015 -12.629 -2.630 1.00 0.00 H new ATOM 161 N CYS A 196 -5.595 -6.288 -4.087 1.00 0.00 N ATOM 162 CA CYS A 196 -6.900 -5.760 -4.472 1.00 0.00 C ATOM 163 C CYS A 196 -6.969 -5.557 -5.985 1.00 0.00 C ATOM 164 O CYS A 196 -6.081 -4.940 -6.572 1.00 0.00 O ATOM 165 CB CYS A 196 -7.183 -4.433 -3.755 1.00 0.00 C ATOM 166 SG CYS A 196 -7.472 -4.591 -1.958 1.00 0.00 S ATOM 0 H CYS A 196 -4.824 -5.632 -4.213 1.00 0.00 H new ATOM 0 HA CYS A 196 -7.658 -6.485 -4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 196 -6.341 -3.760 -3.917 1.00 0.00 H new ATOM 0 HB3 CYS A 196 -8.056 -3.967 -4.211 1.00 0.00 H new ATOM 0 HG CYS A 196 -6.944 -3.575 -1.343 1.00 0.00 H new ATOM 171 N PRO A 197 -8.024 -6.074 -6.642 1.00 0.00 N ATOM 172 CA PRO A 197 -8.192 -5.942 -8.090 1.00 0.00 C ATOM 173 C PRO A 197 -8.827 -4.613 -8.487 1.00 0.00 C ATOM 174 O PRO A 197 -9.475 -4.507 -9.529 1.00 0.00 O ATOM 175 CB PRO A 197 -9.123 -7.103 -8.424 1.00 0.00 C ATOM 176 CG PRO A 197 -9.980 -7.253 -7.212 1.00 0.00 C ATOM 177 CD PRO A 197 -9.136 -6.833 -6.032 1.00 0.00 C ATOM 0 HA PRO A 197 -7.241 -5.963 -8.622 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -9.721 -6.890 -9.310 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -8.563 -8.015 -8.630 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -10.873 -6.633 -7.290 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -10.316 -8.284 -7.100 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.704 -6.218 -5.334 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -8.772 -7.696 -5.474 1.00 0.00 H new ATOM 185 N ARG A 198 -8.632 -3.604 -7.647 1.00 0.00 N ATOM 186 CA ARG A 198 -9.172 -2.270 -7.886 1.00 0.00 C ATOM 187 C ARG A 198 -9.045 -1.423 -6.623 1.00 0.00 C ATOM 188 O ARG A 198 -10.026 -1.195 -5.915 1.00 0.00 O ATOM 189 CB ARG A 198 -10.639 -2.342 -8.324 1.00 0.00 C ATOM 190 CG ARG A 198 -11.466 -3.339 -7.529 1.00 0.00 C ATOM 191 CD ARG A 198 -12.956 -3.121 -7.741 1.00 0.00 C ATOM 192 NE ARG A 198 -13.303 -3.046 -9.159 1.00 0.00 N ATOM 193 CZ ARG A 198 -14.552 -3.018 -9.616 1.00 0.00 C ATOM 194 NH1 ARG A 198 -15.576 -3.061 -8.774 1.00 0.00 N ATOM 195 NH2 ARG A 198 -14.778 -2.946 -10.921 1.00 0.00 N ATOM 0 H ARG A 198 -8.097 -3.686 -6.783 1.00 0.00 H new ATOM 0 HA ARG A 198 -8.599 -1.807 -8.689 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -11.087 -1.353 -8.227 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -10.681 -2.609 -9.380 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -11.200 -4.353 -7.826 1.00 0.00 H new ATOM 0 HG3 ARG A 198 -11.231 -3.245 -6.469 1.00 0.00 H new ATOM 0 HD2 ARG A 198 -13.511 -3.935 -7.275 1.00 0.00 H new ATOM 0 HD3 ARG A 198 -13.262 -2.200 -7.244 1.00 0.00 H new ATOM 0 HE ARG A 198 -12.543 -3.013 -9.838 1.00 0.00 H new ATOM 0 HH11 ARG A 198 -15.408 -3.116 -7.769 1.00 0.00 H new ATOM 0 HH12 ARG A 198 -16.531 -3.039 -9.131 1.00 0.00 H new ATOM 0 HH21 ARG A 198 -13.994 -2.912 -11.573 1.00 0.00 H new ATOM 0 HH22 ARG A 198 -15.735 -2.925 -11.272 1.00 0.00 H new ATOM 209 N PRO A 199 -7.824 -0.955 -6.323 1.00 0.00 N ATOM 210 CA PRO A 199 -7.559 -0.140 -5.134 1.00 0.00 C ATOM 211 C PRO A 199 -8.497 1.058 -5.033 1.00 0.00 C ATOM 212 O PRO A 199 -8.929 1.609 -6.045 1.00 0.00 O ATOM 213 CB PRO A 199 -6.115 0.324 -5.336 1.00 0.00 C ATOM 214 CG PRO A 199 -5.503 -0.721 -6.203 1.00 0.00 C ATOM 215 CD PRO A 199 -6.603 -1.190 -7.115 1.00 0.00 C ATOM 0 HA PRO A 199 -7.714 -0.700 -4.212 1.00 0.00 H new ATOM 0 HB2 PRO A 199 -6.076 1.305 -5.810 1.00 0.00 H new ATOM 0 HB3 PRO A 199 -5.589 0.408 -4.385 1.00 0.00 H new ATOM 0 HG2 PRO A 199 -4.667 -0.316 -6.774 1.00 0.00 H new ATOM 0 HG3 PRO A 199 -5.112 -1.545 -5.606 1.00 0.00 H new ATOM 0 HD2 PRO A 199 -6.616 -0.630 -8.050 1.00 0.00 H new ATOM 0 HD3 PRO A 199 -6.489 -2.242 -7.375 1.00 0.00 H new ATOM 223 N VAL A 200 -8.813 1.456 -3.804 1.00 0.00 N ATOM 224 CA VAL A 200 -9.702 2.588 -3.570 1.00 0.00 C ATOM 225 C VAL A 200 -9.004 3.910 -3.879 1.00 0.00 C ATOM 226 O VAL A 200 -7.820 4.080 -3.591 1.00 0.00 O ATOM 227 CB VAL A 200 -10.211 2.612 -2.115 1.00 0.00 C ATOM 228 CG1 VAL A 200 -9.050 2.756 -1.142 1.00 0.00 C ATOM 229 CG2 VAL A 200 -11.223 3.731 -1.920 1.00 0.00 C ATOM 0 H VAL A 200 -8.466 1.011 -2.955 1.00 0.00 H new ATOM 0 HA VAL A 200 -10.553 2.466 -4.241 1.00 0.00 H new ATOM 0 HB VAL A 200 -10.709 1.664 -1.910 1.00 0.00 H new ATOM 0 HG11 VAL A 200 -9.431 2.771 -0.121 1.00 0.00 H new ATOM 0 HG12 VAL A 200 -8.368 1.915 -1.263 1.00 0.00 H new ATOM 0 HG13 VAL A 200 -8.519 3.686 -1.345 1.00 0.00 H new ATOM 0 HG21 VAL A 200 -11.570 3.731 -0.887 1.00 0.00 H new ATOM 0 HG22 VAL A 200 -10.754 4.689 -2.146 1.00 0.00 H new ATOM 0 HG23 VAL A 200 -12.070 3.576 -2.588 1.00 0.00 H new ATOM 518 N VAL B 19 -1.757 1.248 5.493 1.00 0.00 N ATOM 519 CA VAL B 19 -2.074 -0.173 5.446 1.00 0.00 C ATOM 520 C VAL B 19 -3.490 -0.403 4.933 1.00 0.00 C ATOM 521 O VAL B 19 -4.468 -0.137 5.631 1.00 0.00 O ATOM 522 CB VAL B 19 -1.922 -0.836 6.827 1.00 0.00 C ATOM 523 CG1 VAL B 19 -2.064 -2.344 6.710 1.00 0.00 C ATOM 524 CG2 VAL B 19 -0.584 -0.469 7.450 1.00 0.00 C ATOM 0 HA VAL B 19 -1.363 -0.630 4.758 1.00 0.00 H new ATOM 0 HB VAL B 19 -2.715 -0.466 7.478 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -1.954 -2.797 7.695 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -3.047 -2.587 6.307 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -1.293 -2.731 6.044 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -0.494 -0.946 8.426 1.00 0.00 H new ATOM 0 HG22 VAL B 19 0.224 -0.810 6.803 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -0.522 0.613 7.568 1.00 0.00 H new ATOM 534 N CYS B 20 -3.588 -0.900 3.705 1.00 0.00 N ATOM 535 CA CYS B 20 -4.877 -1.175 3.081 1.00 0.00 C ATOM 536 C CYS B 20 -5.748 -2.048 3.981 1.00 0.00 C ATOM 537 O CYS B 20 -5.640 -3.275 3.968 1.00 0.00 O ATOM 538 CB CYS B 20 -4.659 -1.851 1.731 1.00 0.00 C ATOM 539 SG CYS B 20 -6.176 -2.085 0.742 1.00 0.00 S ATOM 0 H CYS B 20 -2.784 -1.122 3.118 1.00 0.00 H new ATOM 0 HA CYS B 20 -5.399 -0.230 2.930 1.00 0.00 H new ATOM 0 HB2 CYS B 20 -3.952 -1.257 1.152 1.00 0.00 H new ATOM 0 HB3 CYS B 20 -4.196 -2.824 1.897 1.00 0.00 H new ATOM 0 HG CYS B 20 -6.355 -3.353 0.515 1.00 0.00 H new ATOM 544 N GLU B 21 -6.606 -1.403 4.765 1.00 0.00 N ATOM 545 CA GLU B 21 -7.495 -2.109 5.683 1.00 0.00 C ATOM 546 C GLU B 21 -8.344 -3.146 4.951 1.00 0.00 C ATOM 547 O GLU B 21 -8.831 -4.099 5.559 1.00 0.00 O ATOM 548 CB GLU B 21 -8.403 -1.115 6.408 1.00 0.00 C ATOM 549 CG GLU B 21 -9.346 -0.365 5.482 1.00 0.00 C ATOM 550 CD GLU B 21 -10.483 0.305 6.229 1.00 0.00 C ATOM 551 OE1 GLU B 21 -10.322 0.576 7.437 1.00 0.00 O ATOM 552 OE2 GLU B 21 -11.535 0.560 5.605 1.00 0.00 O ATOM 0 H GLU B 21 -6.705 -0.388 4.783 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.874 -2.631 6.411 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -8.990 -1.650 7.155 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.785 -0.395 6.944 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.785 0.389 4.930 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -9.757 -1.058 4.748 1.00 0.00 H new ATOM 559 N ASN B 22 -8.520 -2.958 3.646 1.00 0.00 N ATOM 560 CA ASN B 22 -9.312 -3.883 2.843 1.00 0.00 C ATOM 561 C ASN B 22 -8.796 -5.310 2.992 1.00 0.00 C ATOM 562 O ASN B 22 -9.575 -6.263 3.034 1.00 0.00 O ATOM 563 CB ASN B 22 -9.284 -3.468 1.371 1.00 0.00 C ATOM 564 CG ASN B 22 -10.371 -4.146 0.560 1.00 0.00 C ATOM 565 OD1 ASN B 22 -10.478 -5.373 0.547 1.00 0.00 O ATOM 566 ND2 ASN B 22 -11.183 -3.349 -0.124 1.00 0.00 N ATOM 0 H ASN B 22 -8.126 -2.176 3.124 1.00 0.00 H new ATOM 0 HA ASN B 22 -10.341 -3.848 3.202 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -9.401 -2.387 1.299 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -8.311 -3.712 0.946 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -11.932 -3.748 -0.689 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -11.058 -2.338 -0.084 1.00 0.00 H new ATOM 573 N CYS B 23 -7.477 -5.451 3.071 1.00 0.00 N ATOM 574 CA CYS B 23 -6.855 -6.764 3.214 1.00 0.00 C ATOM 575 C CYS B 23 -5.846 -6.791 4.366 1.00 0.00 C ATOM 576 O CYS B 23 -5.259 -7.833 4.657 1.00 0.00 O ATOM 577 CB CYS B 23 -6.171 -7.176 1.910 1.00 0.00 C ATOM 578 SG CYS B 23 -5.346 -5.811 1.026 1.00 0.00 S ATOM 0 H CYS B 23 -6.818 -4.673 3.039 1.00 0.00 H new ATOM 0 HA CYS B 23 -7.647 -7.477 3.445 1.00 0.00 H new ATOM 0 HB2 CYS B 23 -5.434 -7.948 2.129 1.00 0.00 H new ATOM 0 HB3 CYS B 23 -6.914 -7.623 1.250 1.00 0.00 H new ATOM 0 HG CYS B 23 -6.088 -5.428 0.030 1.00 0.00 H new ATOM 583 N HIS B 24 -5.646 -5.644 5.020 1.00 0.00 N ATOM 584 CA HIS B 24 -4.708 -5.541 6.141 1.00 0.00 C ATOM 585 C HIS B 24 -3.256 -5.482 5.666 1.00 0.00 C ATOM 586 O HIS B 24 -2.338 -5.329 6.473 1.00 0.00 O ATOM 587 CB HIS B 24 -4.895 -6.700 7.112 1.00 0.00 C ATOM 588 CG HIS B 24 -5.181 -6.265 8.516 1.00 0.00 C ATOM 589 ND1 HIS B 24 -4.772 -6.979 9.623 1.00 0.00 N ATOM 590 CD2 HIS B 24 -5.839 -5.181 8.992 1.00 0.00 C ATOM 591 CE1 HIS B 24 -5.166 -6.353 10.718 1.00 0.00 C ATOM 592 NE2 HIS B 24 -5.815 -5.260 10.362 1.00 0.00 N ATOM 0 H HIS B 24 -6.122 -4.771 4.792 1.00 0.00 H new ATOM 0 HA HIS B 24 -4.928 -4.607 6.658 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -5.714 -7.329 6.761 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -3.996 -7.316 7.107 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -6.297 -4.400 8.403 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -4.987 -6.680 11.732 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -6.231 -4.583 11.002 1.00 0.00 H new ATOM 601 N TYR B 25 -3.052 -5.597 4.358 1.00 0.00 N ATOM 602 CA TYR B 25 -1.727 -5.550 3.777 1.00 0.00 C ATOM 603 C TYR B 25 -1.269 -4.109 3.591 1.00 0.00 C ATOM 604 O TYR B 25 -2.088 -3.210 3.400 1.00 0.00 O ATOM 605 CB TYR B 25 -1.751 -6.261 2.440 1.00 0.00 C ATOM 606 CG TYR B 25 -1.948 -7.756 2.552 1.00 0.00 C ATOM 607 CD1 TYR B 25 -1.243 -8.501 3.488 1.00 0.00 C ATOM 608 CD2 TYR B 25 -2.843 -8.422 1.723 1.00 0.00 C ATOM 609 CE1 TYR B 25 -1.423 -9.866 3.596 1.00 0.00 C ATOM 610 CE2 TYR B 25 -3.027 -9.788 1.824 1.00 0.00 C ATOM 611 CZ TYR B 25 -2.316 -10.505 2.762 1.00 0.00 C ATOM 612 OH TYR B 25 -2.498 -11.864 2.867 1.00 0.00 O ATOM 0 H TYR B 25 -3.801 -5.725 3.678 1.00 0.00 H new ATOM 0 HA TYR B 25 -1.025 -6.044 4.449 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -2.551 -5.842 1.830 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -0.815 -6.065 1.917 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -0.542 -8.005 4.143 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.404 -7.863 0.988 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -0.867 -10.430 4.330 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -3.725 -10.291 1.171 1.00 0.00 H new ATOM 0 HH TYR B 25 -3.162 -12.157 2.208 1.00 0.00 H new ATOM 622 N PRO B 26 0.049 -3.868 3.644 1.00 0.00 N ATOM 623 CA PRO B 26 0.607 -2.527 3.482 1.00 0.00 C ATOM 624 C PRO B 26 0.709 -2.109 2.018 1.00 0.00 C ATOM 625 O PRO B 26 1.633 -2.514 1.312 1.00 0.00 O ATOM 626 CB PRO B 26 1.998 -2.664 4.095 1.00 0.00 C ATOM 627 CG PRO B 26 2.379 -4.083 3.841 1.00 0.00 C ATOM 628 CD PRO B 26 1.099 -4.879 3.870 1.00 0.00 C ATOM 0 HA PRO B 26 -0.015 -1.762 3.948 1.00 0.00 H new ATOM 0 HB2 PRO B 26 2.705 -1.974 3.634 1.00 0.00 H new ATOM 0 HB3 PRO B 26 1.985 -2.441 5.162 1.00 0.00 H new ATOM 0 HG2 PRO B 26 2.878 -4.185 2.877 1.00 0.00 H new ATOM 0 HG3 PRO B 26 3.076 -4.440 4.600 1.00 0.00 H new ATOM 0 HD2 PRO B 26 1.088 -5.647 3.096 1.00 0.00 H new ATOM 0 HD3 PRO B 26 0.966 -5.387 4.825 1.00 0.00 H new ATOM 636 N ILE B 27 -0.236 -1.286 1.568 1.00 0.00 N ATOM 637 CA ILE B 27 -0.228 -0.809 0.191 1.00 0.00 C ATOM 638 C ILE B 27 0.969 0.109 -0.045 1.00 0.00 C ATOM 639 O ILE B 27 0.948 1.287 0.313 1.00 0.00 O ATOM 640 CB ILE B 27 -1.557 -0.091 -0.176 1.00 0.00 C ATOM 641 CG1 ILE B 27 -2.536 -1.089 -0.795 1.00 0.00 C ATOM 642 CG2 ILE B 27 -1.323 1.079 -1.129 1.00 0.00 C ATOM 643 CD1 ILE B 27 -3.862 -0.473 -1.189 1.00 0.00 C ATOM 0 H ILE B 27 -1.011 -0.939 2.134 1.00 0.00 H new ATOM 0 HA ILE B 27 -0.138 -1.677 -0.463 1.00 0.00 H new ATOM 0 HB ILE B 27 -1.983 0.313 0.742 1.00 0.00 H new ATOM 0 HG12 ILE B 27 -2.077 -1.537 -1.676 1.00 0.00 H new ATOM 0 HG13 ILE B 27 -2.717 -1.896 -0.085 1.00 0.00 H new ATOM 0 HG21 ILE B 27 -2.276 1.555 -1.362 1.00 0.00 H new ATOM 0 HG22 ILE B 27 -0.660 1.805 -0.658 1.00 0.00 H new ATOM 0 HG23 ILE B 27 -0.866 0.713 -2.049 1.00 0.00 H new ATOM 0 HD11 ILE B 27 -4.505 -1.240 -1.621 1.00 0.00 H new ATOM 0 HD12 ILE B 27 -4.343 -0.050 -0.307 1.00 0.00 H new ATOM 0 HD13 ILE B 27 -3.693 0.315 -1.923 1.00 0.00 H new ATOM 655 N VAL B 28 2.017 -0.453 -0.637 1.00 0.00 N ATOM 656 CA VAL B 28 3.235 0.288 -0.917 1.00 0.00 C ATOM 657 C VAL B 28 3.315 0.540 -2.417 1.00 0.00 C ATOM 658 O VAL B 28 2.709 -0.168 -3.222 1.00 0.00 O ATOM 659 CB VAL B 28 4.501 -0.469 -0.511 1.00 0.00 C ATOM 660 CG1 VAL B 28 5.522 0.445 0.151 1.00 0.00 C ATOM 661 CG2 VAL B 28 4.197 -1.696 0.339 1.00 0.00 C ATOM 0 H VAL B 28 2.044 -1.429 -0.933 1.00 0.00 H new ATOM 0 HA VAL B 28 3.189 1.210 -0.338 1.00 0.00 H new ATOM 0 HB VAL B 28 4.952 -0.836 -1.433 1.00 0.00 H new ATOM 0 HG11 VAL B 28 6.405 -0.133 0.423 1.00 0.00 H new ATOM 0 HG12 VAL B 28 5.806 1.236 -0.543 1.00 0.00 H new ATOM 0 HG13 VAL B 28 5.087 0.887 1.047 1.00 0.00 H new ATOM 0 HG21 VAL B 28 5.129 -2.198 0.600 1.00 0.00 H new ATOM 0 HG22 VAL B 28 3.682 -1.389 1.250 1.00 0.00 H new ATOM 0 HG23 VAL B 28 3.562 -2.380 -0.224 1.00 0.00 H new ATOM 671 N PRO B 29 4.071 1.553 -2.789 1.00 0.00 N ATOM 672 CA PRO B 29 4.282 1.956 -4.162 1.00 0.00 C ATOM 673 C PRO B 29 5.507 1.293 -4.784 1.00 0.00 C ATOM 674 O PRO B 29 6.628 1.779 -4.640 1.00 0.00 O ATOM 675 CB PRO B 29 4.496 3.462 -4.019 1.00 0.00 C ATOM 676 CG PRO B 29 5.072 3.651 -2.643 1.00 0.00 C ATOM 677 CD PRO B 29 4.806 2.380 -1.865 1.00 0.00 C ATOM 0 HA PRO B 29 3.458 1.675 -4.818 1.00 0.00 H new ATOM 0 HB2 PRO B 29 5.175 3.837 -4.785 1.00 0.00 H new ATOM 0 HB3 PRO B 29 3.558 4.005 -4.131 1.00 0.00 H new ATOM 0 HG2 PRO B 29 6.142 3.851 -2.699 1.00 0.00 H new ATOM 0 HG3 PRO B 29 4.613 4.507 -2.149 1.00 0.00 H new ATOM 0 HD2 PRO B 29 5.734 1.902 -1.553 1.00 0.00 H new ATOM 0 HD3 PRO B 29 4.230 2.578 -0.961 1.00 0.00 H new