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 107:sc= -3.78! USER MOD Set 1.2: A 196 CYS SG : rot 143:sc= 0.333 USER MOD Set 1.3: B 20 CYS SG : rot 5:sc= -0.289 USER MOD Set 1.4: B 22 ASN : amide:sc= 0.45 K(o=-4.2,f=-9.4!) USER MOD Set 1.5: B 23 CYS SG : rot -103:sc= -0.868 USER MOD Single : A 195 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.127) USER MOD Single : B 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 192 3.705 -10.886 1.258 1.00 0.00 N ATOM 90 CA ARG A 192 2.278 -10.916 1.560 1.00 0.00 C ATOM 91 C ARG A 192 1.737 -9.506 1.767 1.00 0.00 C ATOM 92 O ARG A 192 1.579 -9.051 2.901 1.00 0.00 O ATOM 93 CB ARG A 192 2.020 -11.760 2.803 1.00 0.00 C ATOM 94 CG ARG A 192 0.665 -12.451 2.802 1.00 0.00 C ATOM 95 CD ARG A 192 0.759 -13.865 3.350 1.00 0.00 C ATOM 96 NE ARG A 192 1.647 -14.705 2.549 1.00 0.00 N ATOM 97 CZ ARG A 192 1.321 -15.205 1.360 1.00 0.00 C ATOM 98 NH1 ARG A 192 0.128 -14.957 0.833 1.00 0.00 N ATOM 99 NH2 ARG A 192 2.189 -15.956 0.696 1.00 0.00 N ATOM 0 HA ARG A 192 1.760 -11.363 0.711 1.00 0.00 H new ATOM 0 HB2 ARG A 192 2.802 -12.514 2.888 1.00 0.00 H new ATOM 0 HB3 ARG A 192 2.093 -11.124 3.685 1.00 0.00 H new ATOM 0 HG2 ARG A 192 -0.039 -11.874 3.401 1.00 0.00 H new ATOM 0 HG3 ARG A 192 0.271 -12.479 1.786 1.00 0.00 H new ATOM 0 HD2 ARG A 192 1.121 -13.832 4.378 1.00 0.00 H new ATOM 0 HD3 ARG A 192 -0.235 -14.311 3.376 1.00 0.00 H new ATOM 0 HE ARG A 192 2.571 -14.921 2.924 1.00 0.00 H new ATOM 0 HH11 ARG A 192 -0.544 -14.381 1.340 1.00 0.00 H new ATOM 0 HH12 ARG A 192 -0.117 -15.343 -0.079 1.00 0.00 H new ATOM 0 HH21 ARG A 192 3.107 -16.150 1.097 1.00 0.00 H new ATOM 0 HH22 ARG A 192 1.939 -16.339 -0.216 1.00 0.00 H new ATOM 113 N VAL A 193 1.462 -8.816 0.665 1.00 0.00 N ATOM 114 CA VAL A 193 0.945 -7.454 0.723 1.00 0.00 C ATOM 115 C VAL A 193 -0.392 -7.337 -0.008 1.00 0.00 C ATOM 116 O VAL A 193 -0.989 -8.335 -0.410 1.00 0.00 O ATOM 117 CB VAL A 193 1.948 -6.444 0.125 1.00 0.00 C ATOM 118 CG1 VAL A 193 3.270 -6.497 0.876 1.00 0.00 C ATOM 119 CG2 VAL A 193 2.161 -6.706 -1.358 1.00 0.00 C ATOM 0 H VAL A 193 1.589 -9.178 -0.280 1.00 0.00 H new ATOM 0 HA VAL A 193 0.794 -7.217 1.776 1.00 0.00 H new ATOM 0 HB VAL A 193 1.530 -5.443 0.234 1.00 0.00 H new ATOM 0 HG11 VAL A 193 3.965 -5.779 0.441 1.00 0.00 H new ATOM 0 HG12 VAL A 193 3.103 -6.251 1.925 1.00 0.00 H new ATOM 0 HG13 VAL A 193 3.691 -7.500 0.801 1.00 0.00 H new ATOM 0 HG21 VAL A 193 2.871 -5.982 -1.757 1.00 0.00 H new ATOM 0 HG22 VAL A 193 2.553 -7.714 -1.497 1.00 0.00 H new ATOM 0 HG23 VAL A 193 1.211 -6.611 -1.884 1.00 0.00 H new ATOM 129 N CYS A 194 -0.869 -6.103 -0.135 1.00 0.00 N ATOM 130 CA CYS A 194 -2.150 -5.818 -0.769 1.00 0.00 C ATOM 131 C CYS A 194 -2.339 -6.554 -2.090 1.00 0.00 C ATOM 132 O CYS A 194 -1.514 -6.459 -3.000 1.00 0.00 O ATOM 133 CB CYS A 194 -2.294 -4.314 -0.992 1.00 0.00 C ATOM 134 SG CYS A 194 -3.799 -3.837 -1.902 1.00 0.00 S ATOM 0 H CYS A 194 -0.378 -5.273 0.199 1.00 0.00 H new ATOM 0 HA CYS A 194 -2.925 -6.177 -0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 194 -2.293 -3.812 -0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 194 -1.422 -3.954 -1.538 1.00 0.00 H new ATOM 0 HG CYS A 194 -4.646 -3.288 -1.083 1.00 0.00 H new ATOM 139 N LYS A 195 -3.471 -7.241 -2.198 1.00 0.00 N ATOM 140 CA LYS A 195 -3.838 -7.944 -3.408 1.00 0.00 C ATOM 141 C LYS A 195 -5.279 -7.603 -3.745 1.00 0.00 C ATOM 142 O LYS A 195 -6.177 -8.439 -3.645 1.00 0.00 O ATOM 143 CB LYS A 195 -3.676 -9.449 -3.244 1.00 0.00 C ATOM 144 CG LYS A 195 -2.578 -9.853 -2.273 1.00 0.00 C ATOM 145 CD LYS A 195 -2.456 -11.365 -2.168 1.00 0.00 C ATOM 146 CE LYS A 195 -1.340 -11.898 -3.050 1.00 0.00 C ATOM 147 NZ LYS A 195 -1.819 -12.217 -4.424 1.00 0.00 N ATOM 0 H LYS A 195 -4.155 -7.322 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 195 -3.178 -7.632 -4.218 1.00 0.00 H new ATOM 0 HB2 LYS A 195 -4.621 -9.870 -2.902 1.00 0.00 H new ATOM 0 HB3 LYS A 195 -3.465 -9.889 -4.218 1.00 0.00 H new ATOM 0 HG2 LYS A 195 -1.628 -9.432 -2.601 1.00 0.00 H new ATOM 0 HG3 LYS A 195 -2.789 -9.435 -1.289 1.00 0.00 H new ATOM 0 HD2 LYS A 195 -2.266 -11.644 -1.132 1.00 0.00 H new ATOM 0 HD3 LYS A 195 -3.400 -11.828 -2.455 1.00 0.00 H new ATOM 0 HE2 LYS A 195 -0.539 -11.160 -3.107 1.00 0.00 H new ATOM 0 HE3 LYS A 195 -0.916 -12.794 -2.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 -1.661 -13.226 -4.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 -2.835 -12.005 -4.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 -1.296 -11.643 -5.116 1.00 0.00 H new ATOM 161 N CYS A 196 -5.482 -6.360 -4.139 1.00 0.00 N ATOM 162 CA CYS A 196 -6.809 -5.867 -4.495 1.00 0.00 C ATOM 163 C CYS A 196 -6.911 -5.617 -6.000 1.00 0.00 C ATOM 164 O CYS A 196 -6.015 -5.021 -6.597 1.00 0.00 O ATOM 165 CB CYS A 196 -7.126 -4.574 -3.736 1.00 0.00 C ATOM 166 SG CYS A 196 -7.422 -4.801 -1.950 1.00 0.00 S ATOM 0 H CYS A 196 -4.741 -5.664 -4.223 1.00 0.00 H new ATOM 0 HA CYS A 196 -7.534 -6.631 -4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 196 -6.299 -3.877 -3.869 1.00 0.00 H new ATOM 0 HB3 CYS A 196 -8.007 -4.112 -4.182 1.00 0.00 H new ATOM 0 HG CYS A 196 -6.917 -3.798 -1.295 1.00 0.00 H new ATOM 171 N PRO A 197 -8.011 -6.065 -6.636 1.00 0.00 N ATOM 172 CA PRO A 197 -8.224 -5.880 -8.068 1.00 0.00 C ATOM 173 C PRO A 197 -8.887 -4.544 -8.388 1.00 0.00 C ATOM 174 O PRO A 197 -9.571 -4.401 -9.401 1.00 0.00 O ATOM 175 CB PRO A 197 -9.155 -7.037 -8.410 1.00 0.00 C ATOM 176 CG PRO A 197 -9.983 -7.227 -7.182 1.00 0.00 C ATOM 177 CD PRO A 197 -9.136 -6.786 -6.009 1.00 0.00 C ATOM 0 HA PRO A 197 -7.293 -5.870 -8.634 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -9.776 -6.804 -9.275 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -8.594 -7.939 -8.654 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -10.899 -6.639 -7.239 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -10.280 -8.270 -7.074 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.696 -6.141 -5.332 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -8.789 -7.638 -5.424 1.00 0.00 H new ATOM 185 N ARG A 198 -8.673 -3.569 -7.510 1.00 0.00 N ATOM 186 CA ARG A 198 -9.234 -2.231 -7.669 1.00 0.00 C ATOM 187 C ARG A 198 -9.075 -1.445 -6.372 1.00 0.00 C ATOM 188 O ARG A 198 -10.040 -1.237 -5.636 1.00 0.00 O ATOM 189 CB ARG A 198 -10.713 -2.301 -8.061 1.00 0.00 C ATOM 190 CG ARG A 198 -11.508 -3.323 -7.264 1.00 0.00 C ATOM 191 CD ARG A 198 -12.897 -2.809 -6.924 1.00 0.00 C ATOM 192 NE ARG A 198 -13.890 -3.215 -7.914 1.00 0.00 N ATOM 193 CZ ARG A 198 -14.382 -4.449 -8.009 1.00 0.00 C ATOM 194 NH1 ARG A 198 -13.976 -5.398 -7.176 1.00 0.00 N ATOM 195 NH2 ARG A 198 -15.281 -4.733 -8.941 1.00 0.00 N ATOM 0 H ARG A 198 -8.107 -3.684 -6.669 1.00 0.00 H new ATOM 0 HA ARG A 198 -8.693 -1.724 -8.468 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -11.163 -1.317 -7.925 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -10.788 -2.542 -9.121 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -11.591 -4.247 -7.836 1.00 0.00 H new ATOM 0 HG3 ARG A 198 -10.974 -3.564 -6.345 1.00 0.00 H new ATOM 0 HD2 ARG A 198 -13.191 -3.181 -5.943 1.00 0.00 H new ATOM 0 HD3 ARG A 198 -12.875 -1.721 -6.859 1.00 0.00 H new ATOM 0 HE ARG A 198 -14.227 -2.512 -8.572 1.00 0.00 H new ATOM 0 HH11 ARG A 198 -13.284 -5.184 -6.458 1.00 0.00 H new ATOM 0 HH12 ARG A 198 -14.356 -6.341 -7.253 1.00 0.00 H new ATOM 0 HH21 ARG A 198 -15.595 -4.007 -9.585 1.00 0.00 H new ATOM 0 HH22 ARG A 198 -15.658 -5.678 -9.015 1.00 0.00 H new ATOM 209 N PRO A 199 -7.843 -1.005 -6.072 1.00 0.00 N ATOM 210 CA PRO A 199 -7.548 -0.247 -4.852 1.00 0.00 C ATOM 211 C PRO A 199 -8.440 0.981 -4.703 1.00 0.00 C ATOM 212 O PRO A 199 -8.904 1.547 -5.693 1.00 0.00 O ATOM 213 CB PRO A 199 -6.086 0.170 -5.033 1.00 0.00 C ATOM 214 CG PRO A 199 -5.518 -0.840 -5.968 1.00 0.00 C ATOM 215 CD PRO A 199 -6.639 -1.217 -6.895 1.00 0.00 C ATOM 0 HA PRO A 199 -7.726 -0.838 -3.953 1.00 0.00 H new ATOM 0 HB2 PRO A 199 -6.009 1.177 -5.443 1.00 0.00 H new ATOM 0 HB3 PRO A 199 -5.554 0.172 -4.082 1.00 0.00 H new ATOM 0 HG2 PRO A 199 -4.674 -0.429 -6.522 1.00 0.00 H new ATOM 0 HG3 PRO A 199 -5.149 -1.711 -5.426 1.00 0.00 H new ATOM 0 HD2 PRO A 199 -6.648 -0.594 -7.790 1.00 0.00 H new ATOM 0 HD3 PRO A 199 -6.556 -2.252 -7.228 1.00 0.00 H new ATOM 223 N VAL A 200 -8.676 1.389 -3.460 1.00 0.00 N ATOM 224 CA VAL A 200 -9.512 2.551 -3.182 1.00 0.00 C ATOM 225 C VAL A 200 -8.731 3.847 -3.374 1.00 0.00 C ATOM 226 O VAL A 200 -7.616 3.993 -2.872 1.00 0.00 O ATOM 227 CB VAL A 200 -10.079 2.506 -1.748 1.00 0.00 C ATOM 228 CG1 VAL A 200 -8.955 2.538 -0.722 1.00 0.00 C ATOM 229 CG2 VAL A 200 -11.049 3.656 -1.522 1.00 0.00 C ATOM 0 H VAL A 200 -8.300 0.932 -2.629 1.00 0.00 H new ATOM 0 HA VAL A 200 -10.341 2.524 -3.890 1.00 0.00 H new ATOM 0 HB VAL A 200 -10.623 1.570 -1.624 1.00 0.00 H new ATOM 0 HG11 VAL A 200 -9.378 2.505 0.282 1.00 0.00 H new ATOM 0 HG12 VAL A 200 -8.303 1.677 -0.869 1.00 0.00 H new ATOM 0 HG13 VAL A 200 -8.378 3.455 -0.843 1.00 0.00 H new ATOM 0 HG21 VAL A 200 -11.439 3.608 -0.505 1.00 0.00 H new ATOM 0 HG22 VAL A 200 -10.530 4.604 -1.668 1.00 0.00 H new ATOM 0 HG23 VAL A 200 -11.874 3.581 -2.231 1.00 0.00 H new ATOM 518 N VAL B 19 -1.891 1.505 5.285 1.00 0.00 N ATOM 519 CA VAL B 19 -2.200 0.081 5.276 1.00 0.00 C ATOM 520 C VAL B 19 -3.598 -0.178 4.724 1.00 0.00 C ATOM 521 O VAL B 19 -4.600 0.179 5.344 1.00 0.00 O ATOM 522 CB VAL B 19 -2.090 -0.529 6.690 1.00 0.00 C ATOM 523 CG1 VAL B 19 -2.424 -2.015 6.666 1.00 0.00 C ATOM 524 CG2 VAL B 19 -0.697 -0.304 7.258 1.00 0.00 C ATOM 0 HA VAL B 19 -1.466 -0.397 4.627 1.00 0.00 H new ATOM 0 HB VAL B 19 -2.813 -0.029 7.335 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -2.340 -2.423 7.673 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -3.442 -2.153 6.302 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -1.729 -2.533 6.005 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -0.636 -0.740 8.255 1.00 0.00 H new ATOM 0 HG22 VAL B 19 0.041 -0.776 6.610 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -0.496 0.766 7.317 1.00 0.00 H new ATOM 534 N CYS B 20 -3.651 -0.804 3.555 1.00 0.00 N ATOM 535 CA CYS B 20 -4.918 -1.121 2.908 1.00 0.00 C ATOM 536 C CYS B 20 -5.787 -1.990 3.814 1.00 0.00 C ATOM 537 O CYS B 20 -5.671 -3.215 3.818 1.00 0.00 O ATOM 538 CB CYS B 20 -4.657 -1.829 1.583 1.00 0.00 C ATOM 539 SG CYS B 20 -6.152 -2.120 0.578 1.00 0.00 S ATOM 0 H CYS B 20 -2.827 -1.103 3.034 1.00 0.00 H new ATOM 0 HA CYS B 20 -5.455 -0.192 2.716 1.00 0.00 H new ATOM 0 HB2 CYS B 20 -3.952 -1.236 1.001 1.00 0.00 H new ATOM 0 HB3 CYS B 20 -4.177 -2.787 1.785 1.00 0.00 H new ATOM 0 HG CYS B 20 -7.176 -1.561 1.151 1.00 0.00 H new ATOM 544 N GLU B 21 -6.651 -1.340 4.588 1.00 0.00 N ATOM 545 CA GLU B 21 -7.540 -2.039 5.514 1.00 0.00 C ATOM 546 C GLU B 21 -8.373 -3.103 4.805 1.00 0.00 C ATOM 547 O GLU B 21 -8.844 -4.052 5.434 1.00 0.00 O ATOM 548 CB GLU B 21 -8.464 -1.039 6.213 1.00 0.00 C ATOM 549 CG GLU B 21 -9.055 0.004 5.275 1.00 0.00 C ATOM 550 CD GLU B 21 -8.758 1.423 5.721 1.00 0.00 C ATOM 551 OE1 GLU B 21 -7.665 1.931 5.395 1.00 0.00 O ATOM 552 OE2 GLU B 21 -9.620 2.025 6.394 1.00 0.00 O ATOM 0 H GLU B 21 -6.755 -0.325 4.593 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.916 -2.540 6.254 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -9.276 -1.583 6.695 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.907 -0.532 7.001 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.658 -0.148 4.271 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.134 -0.136 5.215 1.00 0.00 H new ATOM 559 N ASN B 22 -8.558 -2.946 3.497 1.00 0.00 N ATOM 560 CA ASN B 22 -9.340 -3.901 2.718 1.00 0.00 C ATOM 561 C ASN B 22 -8.812 -5.319 2.907 1.00 0.00 C ATOM 562 O ASN B 22 -9.581 -6.280 2.940 1.00 0.00 O ATOM 563 CB ASN B 22 -9.312 -3.530 1.234 1.00 0.00 C ATOM 564 CG ASN B 22 -9.742 -2.097 0.987 1.00 0.00 C ATOM 565 OD1 ASN B 22 -9.208 -1.164 1.586 1.00 0.00 O ATOM 566 ND2 ASN B 22 -10.713 -1.916 0.100 1.00 0.00 N ATOM 0 H ASN B 22 -8.178 -2.169 2.956 1.00 0.00 H new ATOM 0 HA ASN B 22 -10.369 -3.863 3.075 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -8.304 -3.676 0.845 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -9.968 -4.203 0.682 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -11.045 -0.974 -0.108 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -11.127 -2.719 -0.373 1.00 0.00 H new ATOM 573 N CYS B 23 -7.495 -5.442 3.028 1.00 0.00 N ATOM 574 CA CYS B 23 -6.862 -6.745 3.211 1.00 0.00 C ATOM 575 C CYS B 23 -5.873 -6.740 4.379 1.00 0.00 C ATOM 576 O CYS B 23 -5.318 -7.782 4.728 1.00 0.00 O ATOM 577 CB CYS B 23 -6.150 -7.171 1.926 1.00 0.00 C ATOM 578 SG CYS B 23 -5.271 -5.821 1.072 1.00 0.00 S ATOM 0 H CYS B 23 -6.845 -4.657 3.003 1.00 0.00 H new ATOM 0 HA CYS B 23 -7.649 -7.461 3.446 1.00 0.00 H new ATOM 0 HB2 CYS B 23 -5.436 -7.960 2.164 1.00 0.00 H new ATOM 0 HB3 CYS B 23 -6.883 -7.600 1.243 1.00 0.00 H new ATOM 0 HG CYS B 23 -5.970 -5.426 0.050 1.00 0.00 H new ATOM 583 N HIS B 24 -5.649 -5.566 4.978 1.00 0.00 N ATOM 584 CA HIS B 24 -4.722 -5.428 6.105 1.00 0.00 C ATOM 585 C HIS B 24 -3.268 -5.330 5.635 1.00 0.00 C ATOM 586 O HIS B 24 -2.382 -4.974 6.411 1.00 0.00 O ATOM 587 CB HIS B 24 -4.877 -6.583 7.086 1.00 0.00 C ATOM 588 CG HIS B 24 -5.017 -6.145 8.511 1.00 0.00 C ATOM 589 ND1 HIS B 24 -4.024 -6.317 9.452 1.00 0.00 N ATOM 590 CD2 HIS B 24 -6.042 -5.538 9.155 1.00 0.00 C ATOM 591 CE1 HIS B 24 -4.432 -5.835 10.613 1.00 0.00 C ATOM 592 NE2 HIS B 24 -5.653 -5.357 10.459 1.00 0.00 N ATOM 0 H HIS B 24 -6.099 -4.694 4.699 1.00 0.00 H new ATOM 0 HA HIS B 24 -4.976 -4.498 6.614 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -5.752 -7.170 6.808 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -4.012 -7.240 7.000 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -6.989 -5.250 8.723 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -3.863 -5.833 11.531 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -6.216 -4.923 11.191 1.00 0.00 H new ATOM 601 N TYR B 25 -3.032 -5.641 4.364 1.00 0.00 N ATOM 602 CA TYR B 25 -1.703 -5.584 3.791 1.00 0.00 C ATOM 603 C TYR B 25 -1.271 -4.138 3.569 1.00 0.00 C ATOM 604 O TYR B 25 -2.089 -3.284 3.228 1.00 0.00 O ATOM 605 CB TYR B 25 -1.705 -6.327 2.472 1.00 0.00 C ATOM 606 CG TYR B 25 -1.955 -7.812 2.610 1.00 0.00 C ATOM 607 CD1 TYR B 25 -1.330 -8.552 3.607 1.00 0.00 C ATOM 608 CD2 TYR B 25 -2.818 -8.474 1.745 1.00 0.00 C ATOM 609 CE1 TYR B 25 -1.558 -9.908 3.737 1.00 0.00 C ATOM 610 CE2 TYR B 25 -3.050 -9.830 1.869 1.00 0.00 C ATOM 611 CZ TYR B 25 -2.419 -10.542 2.866 1.00 0.00 C ATOM 612 OH TYR B 25 -2.649 -11.893 2.993 1.00 0.00 O ATOM 0 H TYR B 25 -3.756 -5.937 3.710 1.00 0.00 H new ATOM 0 HA TYR B 25 -0.997 -6.048 4.480 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -2.470 -5.898 1.825 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -0.746 -6.174 1.977 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -0.655 -8.059 4.291 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.315 -7.919 0.963 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -1.064 -10.469 4.517 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -3.723 -10.330 1.188 1.00 0.00 H new ATOM 0 HH TYR B 25 -3.281 -12.184 2.302 1.00 0.00 H new ATOM 622 N PRO B 26 0.024 -3.840 3.757 1.00 0.00 N ATOM 623 CA PRO B 26 0.552 -2.488 3.573 1.00 0.00 C ATOM 624 C PRO B 26 0.729 -2.132 2.101 1.00 0.00 C ATOM 625 O PRO B 26 1.682 -2.571 1.458 1.00 0.00 O ATOM 626 CB PRO B 26 1.908 -2.550 4.274 1.00 0.00 C ATOM 627 CG PRO B 26 2.335 -3.970 4.135 1.00 0.00 C ATOM 628 CD PRO B 26 1.076 -4.794 4.165 1.00 0.00 C ATOM 0 HA PRO B 26 -0.118 -1.726 3.970 1.00 0.00 H new ATOM 0 HB2 PRO B 26 2.626 -1.873 3.811 1.00 0.00 H new ATOM 0 HB3 PRO B 26 1.827 -2.261 5.322 1.00 0.00 H new ATOM 0 HG2 PRO B 26 2.878 -4.123 3.202 1.00 0.00 H new ATOM 0 HG3 PRO B 26 3.006 -4.255 4.945 1.00 0.00 H new ATOM 0 HD2 PRO B 26 1.135 -5.641 3.482 1.00 0.00 H new ATOM 0 HD3 PRO B 26 0.886 -5.199 5.159 1.00 0.00 H new ATOM 636 N ILE B 27 -0.188 -1.327 1.573 1.00 0.00 N ATOM 637 CA ILE B 27 -0.117 -0.908 0.179 1.00 0.00 C ATOM 638 C ILE B 27 1.088 0.006 -0.047 1.00 0.00 C ATOM 639 O ILE B 27 1.053 1.195 0.271 1.00 0.00 O ATOM 640 CB ILE B 27 -1.430 -0.212 -0.275 1.00 0.00 C ATOM 641 CG1 ILE B 27 -2.382 -1.239 -0.889 1.00 0.00 C ATOM 642 CG2 ILE B 27 -1.157 0.920 -1.264 1.00 0.00 C ATOM 643 CD1 ILE B 27 -3.671 -0.637 -1.408 1.00 0.00 C ATOM 0 H ILE B 27 -0.986 -0.954 2.088 1.00 0.00 H new ATOM 0 HA ILE B 27 0.008 -1.803 -0.431 1.00 0.00 H new ATOM 0 HB ILE B 27 -1.897 0.229 0.606 1.00 0.00 H new ATOM 0 HG12 ILE B 27 -1.874 -1.749 -1.707 1.00 0.00 H new ATOM 0 HG13 ILE B 27 -2.619 -1.995 -0.140 1.00 0.00 H new ATOM 0 HG21 ILE B 27 -2.100 1.382 -1.558 1.00 0.00 H new ATOM 0 HG22 ILE B 27 -0.518 1.667 -0.794 1.00 0.00 H new ATOM 0 HG23 ILE B 27 -0.659 0.520 -2.147 1.00 0.00 H new ATOM 0 HD11 ILE B 27 -4.297 -1.424 -1.829 1.00 0.00 H new ATOM 0 HD12 ILE B 27 -4.201 -0.151 -0.589 1.00 0.00 H new ATOM 0 HD13 ILE B 27 -3.444 0.098 -2.180 1.00 0.00 H new ATOM 655 N VAL B 28 2.156 -0.568 -0.596 1.00 0.00 N ATOM 656 CA VAL B 28 3.377 0.173 -0.868 1.00 0.00 C ATOM 657 C VAL B 28 3.496 0.369 -2.376 1.00 0.00 C ATOM 658 O VAL B 28 2.917 -0.374 -3.168 1.00 0.00 O ATOM 659 CB VAL B 28 4.642 -0.555 -0.402 1.00 0.00 C ATOM 660 CG1 VAL B 28 5.642 0.397 0.238 1.00 0.00 C ATOM 661 CG2 VAL B 28 4.334 -1.741 0.501 1.00 0.00 C ATOM 0 H VAL B 28 2.196 -1.552 -0.862 1.00 0.00 H new ATOM 0 HA VAL B 28 3.307 1.114 -0.322 1.00 0.00 H new ATOM 0 HB VAL B 28 5.111 -0.961 -1.298 1.00 0.00 H new ATOM 0 HG11 VAL B 28 6.524 -0.160 0.554 1.00 0.00 H new ATOM 0 HG12 VAL B 28 5.934 1.158 -0.485 1.00 0.00 H new ATOM 0 HG13 VAL B 28 5.186 0.876 1.104 1.00 0.00 H new ATOM 0 HG21 VAL B 28 5.265 -2.221 0.802 1.00 0.00 H new ATOM 0 HG22 VAL B 28 3.801 -1.395 1.387 1.00 0.00 H new ATOM 0 HG23 VAL B 28 3.715 -2.458 -0.038 1.00 0.00 H new ATOM 671 N PRO B 29 4.254 1.372 -2.768 1.00 0.00 N ATOM 672 CA PRO B 29 4.498 1.722 -4.150 1.00 0.00 C ATOM 673 C PRO B 29 5.725 1.018 -4.722 1.00 0.00 C ATOM 674 O PRO B 29 6.837 1.545 -4.671 1.00 0.00 O ATOM 675 CB PRO B 29 4.727 3.231 -4.066 1.00 0.00 C ATOM 676 CG PRO B 29 5.248 3.479 -2.678 1.00 0.00 C ATOM 677 CD PRO B 29 4.962 2.239 -1.859 1.00 0.00 C ATOM 0 HA PRO B 29 3.682 1.427 -4.810 1.00 0.00 H new ATOM 0 HB2 PRO B 29 5.442 3.562 -4.819 1.00 0.00 H new ATOM 0 HB3 PRO B 29 3.802 3.779 -4.242 1.00 0.00 H new ATOM 0 HG2 PRO B 29 6.318 3.685 -2.701 1.00 0.00 H new ATOM 0 HG3 PRO B 29 4.765 4.351 -2.237 1.00 0.00 H new ATOM 0 HD2 PRO B 29 5.882 1.776 -1.502 1.00 0.00 H new ATOM 0 HD3 PRO B 29 4.361 2.472 -0.980 1.00 0.00 H new