USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=5 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= -3.13 USER MOD Set 1.2: A 196 CYS SG : rot 143:sc= 0.13 USER MOD Set 1.3: B 20 CYS SG : rot 90:sc= -0.398 USER MOD Set 1.4: B 23 CYS SG : rot -102:sc= -1.56 USER MOD Single : A 195 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 24 HIS : no HD1:sc= -1.1 X(o=-1.1,f=-0.85) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 192 3.432 -10.998 2.595 1.00 0.00 N ATOM 90 CA ARG A 192 2.281 -10.793 1.723 1.00 0.00 C ATOM 91 C ARG A 192 1.765 -9.361 1.828 1.00 0.00 C ATOM 92 O ARG A 192 1.695 -8.796 2.918 1.00 0.00 O ATOM 93 CB ARG A 192 1.170 -11.777 2.073 1.00 0.00 C ATOM 94 CG ARG A 192 0.301 -12.164 0.887 1.00 0.00 C ATOM 95 CD ARG A 192 -0.068 -13.639 0.922 1.00 0.00 C ATOM 96 NE ARG A 192 0.540 -14.382 -0.181 1.00 0.00 N ATOM 97 CZ ARG A 192 0.408 -15.694 -0.352 1.00 0.00 C ATOM 98 NH1 ARG A 192 -0.306 -16.414 0.504 1.00 0.00 N ATOM 99 NH2 ARG A 192 0.994 -16.290 -1.382 1.00 0.00 N ATOM 0 HA ARG A 192 2.599 -10.968 0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 192 1.614 -12.678 2.496 1.00 0.00 H new ATOM 0 HB3 ARG A 192 0.539 -11.339 2.847 1.00 0.00 H new ATOM 0 HG2 ARG A 192 -0.607 -11.561 0.888 1.00 0.00 H new ATOM 0 HG3 ARG A 192 0.830 -11.942 -0.040 1.00 0.00 H new ATOM 0 HD2 ARG A 192 0.253 -14.071 1.870 1.00 0.00 H new ATOM 0 HD3 ARG A 192 -1.152 -13.743 0.875 1.00 0.00 H new ATOM 0 HE ARG A 192 1.098 -13.863 -0.859 1.00 0.00 H new ATOM 0 HH11 ARG A 192 -0.757 -15.961 1.299 1.00 0.00 H new ATOM 0 HH12 ARG A 192 -0.403 -17.420 0.367 1.00 0.00 H new ATOM 0 HH21 ARG A 192 1.545 -15.742 -2.042 1.00 0.00 H new ATOM 0 HH22 ARG A 192 0.893 -17.296 -1.514 1.00 0.00 H new ATOM 113 N VAL A 193 1.411 -8.779 0.687 1.00 0.00 N ATOM 114 CA VAL A 193 0.909 -7.409 0.654 1.00 0.00 C ATOM 115 C VAL A 193 -0.460 -7.332 -0.018 1.00 0.00 C ATOM 116 O VAL A 193 -1.084 -8.352 -0.314 1.00 0.00 O ATOM 117 CB VAL A 193 1.890 -6.466 -0.072 1.00 0.00 C ATOM 118 CG1 VAL A 193 3.243 -6.463 0.623 1.00 0.00 C ATOM 119 CG2 VAL A 193 2.037 -6.860 -1.534 1.00 0.00 C ATOM 0 H VAL A 193 1.462 -9.233 -0.225 1.00 0.00 H new ATOM 0 HA VAL A 193 0.812 -7.086 1.690 1.00 0.00 H new ATOM 0 HB VAL A 193 1.483 -5.456 -0.033 1.00 0.00 H new ATOM 0 HG11 VAL A 193 3.921 -5.792 0.096 1.00 0.00 H new ATOM 0 HG12 VAL A 193 3.123 -6.123 1.652 1.00 0.00 H new ATOM 0 HG13 VAL A 193 3.656 -7.472 0.620 1.00 0.00 H new ATOM 0 HG21 VAL A 193 2.734 -6.181 -2.026 1.00 0.00 H new ATOM 0 HG22 VAL A 193 2.417 -7.880 -1.600 1.00 0.00 H new ATOM 0 HG23 VAL A 193 1.066 -6.802 -2.026 1.00 0.00 H new ATOM 129 N CYS A 194 -0.931 -6.106 -0.213 1.00 0.00 N ATOM 130 CA CYS A 194 -2.239 -5.853 -0.799 1.00 0.00 C ATOM 131 C CYS A 194 -2.432 -6.528 -2.152 1.00 0.00 C ATOM 132 O CYS A 194 -1.637 -6.353 -3.075 1.00 0.00 O ATOM 133 CB CYS A 194 -2.463 -4.347 -0.939 1.00 0.00 C ATOM 134 SG CYS A 194 -3.960 -3.899 -1.878 1.00 0.00 S ATOM 0 H CYS A 194 -0.416 -5.260 0.031 1.00 0.00 H new ATOM 0 HA CYS A 194 -2.975 -6.286 -0.121 1.00 0.00 H new ATOM 0 HB2 CYS A 194 -2.526 -3.906 0.056 1.00 0.00 H new ATOM 0 HB3 CYS A 194 -1.595 -3.906 -1.429 1.00 0.00 H new ATOM 0 HG CYS A 194 -4.862 -3.439 -1.063 1.00 0.00 H new ATOM 139 N LYS A 195 -3.545 -7.244 -2.267 1.00 0.00 N ATOM 140 CA LYS A 195 -3.929 -7.891 -3.502 1.00 0.00 C ATOM 141 C LYS A 195 -5.390 -7.570 -3.766 1.00 0.00 C ATOM 142 O LYS A 195 -6.262 -8.434 -3.680 1.00 0.00 O ATOM 143 CB LYS A 195 -3.720 -9.398 -3.428 1.00 0.00 C ATOM 144 CG LYS A 195 -2.586 -9.822 -2.510 1.00 0.00 C ATOM 145 CD LYS A 195 -2.424 -11.333 -2.487 1.00 0.00 C ATOM 146 CE LYS A 195 -1.855 -11.851 -3.798 1.00 0.00 C ATOM 147 NZ LYS A 195 -1.034 -13.077 -3.601 1.00 0.00 N ATOM 0 H LYS A 195 -4.203 -7.388 -1.501 1.00 0.00 H new ATOM 0 HA LYS A 195 -3.305 -7.522 -4.316 1.00 0.00 H new ATOM 0 HB2 LYS A 195 -4.644 -9.866 -3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 195 -3.522 -9.776 -4.431 1.00 0.00 H new ATOM 0 HG2 LYS A 195 -1.656 -9.360 -2.842 1.00 0.00 H new ATOM 0 HG3 LYS A 195 -2.779 -9.460 -1.500 1.00 0.00 H new ATOM 0 HD2 LYS A 195 -1.766 -11.617 -1.666 1.00 0.00 H new ATOM 0 HD3 LYS A 195 -3.390 -11.801 -2.298 1.00 0.00 H new ATOM 0 HE2 LYS A 195 -2.671 -12.067 -4.488 1.00 0.00 H new ATOM 0 HE3 LYS A 195 -1.244 -11.076 -4.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 -0.664 -13.398 -4.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 -0.240 -12.865 -2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 -1.623 -13.826 -3.184 1.00 0.00 H new ATOM 161 N CYS A 196 -5.637 -6.311 -4.075 1.00 0.00 N ATOM 162 CA CYS A 196 -6.989 -5.830 -4.344 1.00 0.00 C ATOM 163 C CYS A 196 -7.162 -5.478 -5.819 1.00 0.00 C ATOM 164 O CYS A 196 -6.332 -4.774 -6.396 1.00 0.00 O ATOM 165 CB CYS A 196 -7.299 -4.598 -3.489 1.00 0.00 C ATOM 166 SG CYS A 196 -7.555 -4.945 -1.716 1.00 0.00 S ATOM 0 H CYS A 196 -4.916 -5.594 -4.148 1.00 0.00 H new ATOM 0 HA CYS A 196 -7.682 -6.632 -4.090 1.00 0.00 H new ATOM 0 HB2 CYS A 196 -6.480 -3.886 -3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 196 -8.193 -4.114 -3.883 1.00 0.00 H new ATOM 0 HG CYS A 196 -7.052 -3.978 -1.008 1.00 0.00 H new ATOM 171 N PRO A 197 -8.254 -5.946 -6.451 1.00 0.00 N ATOM 172 CA PRO A 197 -8.528 -5.653 -7.859 1.00 0.00 C ATOM 173 C PRO A 197 -8.848 -4.177 -8.061 1.00 0.00 C ATOM 174 O PRO A 197 -10.002 -3.805 -8.265 1.00 0.00 O ATOM 175 CB PRO A 197 -9.749 -6.520 -8.177 1.00 0.00 C ATOM 176 CG PRO A 197 -10.414 -6.735 -6.861 1.00 0.00 C ATOM 177 CD PRO A 197 -9.309 -6.775 -5.842 1.00 0.00 C ATOM 0 HA PRO A 197 -7.675 -5.863 -8.505 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -10.416 -6.022 -8.881 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -9.455 -7.466 -8.631 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -11.117 -5.931 -6.643 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -10.982 -7.665 -6.858 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.633 -6.372 -4.882 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -8.966 -7.794 -5.661 1.00 0.00 H new ATOM 185 N ARG A 198 -7.811 -3.345 -7.978 1.00 0.00 N ATOM 186 CA ARG A 198 -7.945 -1.896 -8.122 1.00 0.00 C ATOM 187 C ARG A 198 -8.280 -1.263 -6.764 1.00 0.00 C ATOM 188 O ARG A 198 -9.433 -1.248 -6.335 1.00 0.00 O ATOM 189 CB ARG A 198 -8.988 -1.535 -9.203 1.00 0.00 C ATOM 190 CG ARG A 198 -10.346 -1.083 -8.676 1.00 0.00 C ATOM 191 CD ARG A 198 -11.356 -0.916 -9.802 1.00 0.00 C ATOM 192 NE ARG A 198 -12.423 -1.911 -9.729 1.00 0.00 N ATOM 193 CZ ARG A 198 -13.398 -1.888 -8.822 1.00 0.00 C ATOM 194 NH1 ARG A 198 -13.446 -0.922 -7.913 1.00 0.00 N ATOM 195 NH2 ARG A 198 -14.329 -2.832 -8.826 1.00 0.00 N ATOM 0 H ARG A 198 -6.854 -3.656 -7.809 1.00 0.00 H new ATOM 0 HA ARG A 198 -6.993 -1.486 -8.459 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -8.578 -0.743 -9.829 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -9.137 -2.403 -9.845 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -10.719 -1.812 -7.957 1.00 0.00 H new ATOM 0 HG3 ARG A 198 -10.234 -0.139 -8.143 1.00 0.00 H new ATOM 0 HD2 ARG A 198 -11.788 0.084 -9.757 1.00 0.00 H new ATOM 0 HD3 ARG A 198 -10.847 -1.000 -10.762 1.00 0.00 H new ATOM 0 HE ARG A 198 -12.421 -2.668 -10.413 1.00 0.00 H new ATOM 0 HH11 ARG A 198 -12.734 -0.192 -7.907 1.00 0.00 H new ATOM 0 HH12 ARG A 198 -14.195 -0.910 -7.221 1.00 0.00 H new ATOM 0 HH21 ARG A 198 -14.298 -3.576 -9.524 1.00 0.00 H new ATOM 0 HH22 ARG A 198 -15.076 -2.815 -8.131 1.00 0.00 H new ATOM 209 N PRO A 199 -7.259 -0.750 -6.053 1.00 0.00 N ATOM 210 CA PRO A 199 -7.448 -0.137 -4.734 1.00 0.00 C ATOM 211 C PRO A 199 -8.511 0.957 -4.750 1.00 0.00 C ATOM 212 O PRO A 199 -8.931 1.413 -5.813 1.00 0.00 O ATOM 213 CB PRO A 199 -6.074 0.458 -4.416 1.00 0.00 C ATOM 214 CG PRO A 199 -5.116 -0.362 -5.206 1.00 0.00 C ATOM 215 CD PRO A 199 -5.842 -0.745 -6.465 1.00 0.00 C ATOM 0 HA PRO A 199 -7.795 -0.860 -3.996 1.00 0.00 H new ATOM 0 HB2 PRO A 199 -6.023 1.509 -4.699 1.00 0.00 H new ATOM 0 HB3 PRO A 199 -5.856 0.404 -3.349 1.00 0.00 H new ATOM 0 HG2 PRO A 199 -4.212 0.204 -5.433 1.00 0.00 H new ATOM 0 HG3 PRO A 199 -4.807 -1.246 -4.649 1.00 0.00 H new ATOM 0 HD2 PRO A 199 -5.659 -0.031 -7.268 1.00 0.00 H new ATOM 0 HD3 PRO A 199 -5.526 -1.722 -6.830 1.00 0.00 H new ATOM 223 N VAL A 200 -8.938 1.375 -3.563 1.00 0.00 N ATOM 224 CA VAL A 200 -9.950 2.417 -3.440 1.00 0.00 C ATOM 225 C VAL A 200 -9.309 3.800 -3.383 1.00 0.00 C ATOM 226 O VAL A 200 -8.411 4.046 -2.578 1.00 0.00 O ATOM 227 CB VAL A 200 -10.824 2.208 -2.187 1.00 0.00 C ATOM 228 CG1 VAL A 200 -9.986 2.298 -0.920 1.00 0.00 C ATOM 229 CG2 VAL A 200 -11.963 3.216 -2.154 1.00 0.00 C ATOM 0 H VAL A 200 -8.599 1.008 -2.674 1.00 0.00 H new ATOM 0 HA VAL A 200 -10.583 2.352 -4.325 1.00 0.00 H new ATOM 0 HB VAL A 200 -11.254 1.208 -2.236 1.00 0.00 H new ATOM 0 HG11 VAL A 200 -10.625 2.147 -0.050 1.00 0.00 H new ATOM 0 HG12 VAL A 200 -9.213 1.530 -0.940 1.00 0.00 H new ATOM 0 HG13 VAL A 200 -9.519 3.281 -0.862 1.00 0.00 H new ATOM 0 HG21 VAL A 200 -12.568 3.052 -1.262 1.00 0.00 H new ATOM 0 HG22 VAL A 200 -11.554 4.226 -2.134 1.00 0.00 H new ATOM 0 HG23 VAL A 200 -12.584 3.093 -3.042 1.00 0.00 H new ATOM 518 N VAL B 19 -1.888 1.434 5.408 1.00 0.00 N ATOM 519 CA VAL B 19 -2.217 0.014 5.427 1.00 0.00 C ATOM 520 C VAL B 19 -3.616 -0.236 4.875 1.00 0.00 C ATOM 521 O VAL B 19 -4.615 0.158 5.476 1.00 0.00 O ATOM 522 CB VAL B 19 -2.119 -0.569 6.850 1.00 0.00 C ATOM 523 CG1 VAL B 19 -2.434 -2.056 6.846 1.00 0.00 C ATOM 524 CG2 VAL B 19 -0.739 -0.316 7.436 1.00 0.00 C ATOM 0 HA VAL B 19 -1.488 -0.487 4.791 1.00 0.00 H new ATOM 0 HB VAL B 19 -2.856 -0.067 7.476 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -2.359 -2.447 7.861 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -3.445 -2.213 6.471 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -1.724 -2.577 6.203 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -0.688 -0.735 8.441 1.00 0.00 H new ATOM 0 HG22 VAL B 19 0.016 -0.789 6.807 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -0.554 0.757 7.480 1.00 0.00 H new ATOM 534 N CYS B 20 -3.674 -0.899 3.726 1.00 0.00 N ATOM 535 CA CYS B 20 -4.942 -1.214 3.080 1.00 0.00 C ATOM 536 C CYS B 20 -5.807 -2.089 3.982 1.00 0.00 C ATOM 537 O CYS B 20 -5.683 -3.313 3.981 1.00 0.00 O ATOM 538 CB CYS B 20 -4.680 -1.915 1.751 1.00 0.00 C ATOM 539 SG CYS B 20 -6.179 -2.251 0.763 1.00 0.00 S ATOM 0 H CYS B 20 -2.852 -1.230 3.220 1.00 0.00 H new ATOM 0 HA CYS B 20 -5.482 -0.285 2.895 1.00 0.00 H new ATOM 0 HB2 CYS B 20 -4.000 -1.302 1.159 1.00 0.00 H new ATOM 0 HB3 CYS B 20 -4.170 -2.858 1.947 1.00 0.00 H new ATOM 0 HG CYS B 20 -6.417 -1.242 -0.021 1.00 0.00 H new ATOM 544 N GLU B 21 -6.680 -1.447 4.755 1.00 0.00 N ATOM 545 CA GLU B 21 -7.566 -2.159 5.672 1.00 0.00 C ATOM 546 C GLU B 21 -8.366 -3.243 4.954 1.00 0.00 C ATOM 547 O GLU B 21 -8.824 -4.201 5.576 1.00 0.00 O ATOM 548 CB GLU B 21 -8.521 -1.177 6.354 1.00 0.00 C ATOM 549 CG GLU B 21 -9.219 -0.235 5.387 1.00 0.00 C ATOM 550 CD GLU B 21 -8.886 1.221 5.643 1.00 0.00 C ATOM 551 OE1 GLU B 21 -7.734 1.622 5.374 1.00 0.00 O ATOM 552 OE2 GLU B 21 -9.776 1.960 6.112 1.00 0.00 O ATOM 0 H GLU B 21 -6.793 -0.433 4.764 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.942 -2.642 6.424 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -9.273 -1.740 6.907 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.964 -0.588 7.083 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.936 -0.494 4.367 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.297 -0.376 5.464 1.00 0.00 H new ATOM 559 N ASN B 22 -8.534 -3.088 3.643 1.00 0.00 N ATOM 560 CA ASN B 22 -9.282 -4.060 2.851 1.00 0.00 C ATOM 561 C ASN B 22 -8.723 -5.466 3.046 1.00 0.00 C ATOM 562 O ASN B 22 -9.472 -6.442 3.089 1.00 0.00 O ATOM 563 CB ASN B 22 -9.238 -3.681 1.368 1.00 0.00 C ATOM 564 CG ASN B 22 -10.573 -3.888 0.679 1.00 0.00 C ATOM 565 OD1 ASN B 22 -11.015 -5.021 0.484 1.00 0.00 O ATOM 566 ND2 ASN B 22 -11.222 -2.792 0.304 1.00 0.00 N ATOM 0 H ASN B 22 -8.164 -2.302 3.109 1.00 0.00 H new ATOM 0 HA ASN B 22 -10.317 -4.050 3.191 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -8.940 -2.637 1.271 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -8.476 -4.278 0.866 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -12.124 -2.869 -0.166 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -10.818 -1.873 0.486 1.00 0.00 H new ATOM 573 N CYS B 23 -7.404 -5.560 3.158 1.00 0.00 N ATOM 574 CA CYS B 23 -6.742 -6.848 3.343 1.00 0.00 C ATOM 575 C CYS B 23 -5.710 -6.799 4.474 1.00 0.00 C ATOM 576 O CYS B 23 -5.071 -7.807 4.779 1.00 0.00 O ATOM 577 CB CYS B 23 -6.068 -7.286 2.043 1.00 0.00 C ATOM 578 SG CYS B 23 -5.218 -5.943 1.153 1.00 0.00 S ATOM 0 H CYS B 23 -6.771 -4.761 3.124 1.00 0.00 H new ATOM 0 HA CYS B 23 -7.507 -7.574 3.619 1.00 0.00 H new ATOM 0 HB2 CYS B 23 -5.346 -8.071 2.268 1.00 0.00 H new ATOM 0 HB3 CYS B 23 -6.820 -7.723 1.386 1.00 0.00 H new ATOM 0 HG CYS B 23 -5.954 -5.549 0.157 1.00 0.00 H new ATOM 583 N HIS B 24 -5.548 -5.630 5.094 1.00 0.00 N ATOM 584 CA HIS B 24 -4.592 -5.464 6.191 1.00 0.00 C ATOM 585 C HIS B 24 -3.149 -5.461 5.685 1.00 0.00 C ATOM 586 O HIS B 24 -2.207 -5.422 6.477 1.00 0.00 O ATOM 587 CB HIS B 24 -4.772 -6.559 7.237 1.00 0.00 C ATOM 588 CG HIS B 24 -6.193 -6.998 7.419 1.00 0.00 C ATOM 589 ND1 HIS B 24 -6.560 -8.319 7.562 1.00 0.00 N ATOM 590 CD2 HIS B 24 -7.340 -6.282 7.481 1.00 0.00 C ATOM 591 CE1 HIS B 24 -7.871 -8.397 7.705 1.00 0.00 C ATOM 592 NE2 HIS B 24 -8.367 -7.174 7.660 1.00 0.00 N ATOM 0 H HIS B 24 -6.066 -4.784 4.856 1.00 0.00 H new ATOM 0 HA HIS B 24 -4.794 -4.496 6.651 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -4.169 -7.422 6.953 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -4.387 -6.202 8.192 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -7.430 -5.209 7.404 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -8.440 -9.306 7.836 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -9.354 -6.932 7.745 1.00 0.00 H new ATOM 601 N TYR B 25 -2.980 -5.500 4.367 1.00 0.00 N ATOM 602 CA TYR B 25 -1.665 -5.499 3.757 1.00 0.00 C ATOM 603 C TYR B 25 -1.195 -4.073 3.489 1.00 0.00 C ATOM 604 O TYR B 25 -2.007 -3.178 3.255 1.00 0.00 O ATOM 605 CB TYR B 25 -1.721 -6.275 2.458 1.00 0.00 C ATOM 606 CG TYR B 25 -1.823 -7.771 2.647 1.00 0.00 C ATOM 607 CD1 TYR B 25 -1.048 -8.425 3.597 1.00 0.00 C ATOM 608 CD2 TYR B 25 -2.699 -8.530 1.880 1.00 0.00 C ATOM 609 CE1 TYR B 25 -1.140 -9.792 3.775 1.00 0.00 C ATOM 610 CE2 TYR B 25 -2.798 -9.898 2.053 1.00 0.00 C ATOM 611 CZ TYR B 25 -2.016 -10.523 3.001 1.00 0.00 C ATOM 612 OH TYR B 25 -2.111 -11.884 3.175 1.00 0.00 O ATOM 0 H TYR B 25 -3.750 -5.533 3.699 1.00 0.00 H new ATOM 0 HA TYR B 25 -0.957 -5.969 4.439 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -2.577 -5.932 1.877 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -0.829 -6.052 1.873 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -0.362 -7.855 4.206 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.313 -8.043 1.137 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -0.529 -10.285 4.516 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -3.484 -10.474 1.449 1.00 0.00 H new ATOM 0 HH TYR B 25 -2.775 -12.248 2.552 1.00 0.00 H new ATOM 622 N PRO B 26 0.126 -3.840 3.521 1.00 0.00 N ATOM 623 CA PRO B 26 0.696 -2.516 3.279 1.00 0.00 C ATOM 624 C PRO B 26 0.722 -2.157 1.798 1.00 0.00 C ATOM 625 O PRO B 26 1.607 -2.595 1.061 1.00 0.00 O ATOM 626 CB PRO B 26 2.117 -2.649 3.822 1.00 0.00 C ATOM 627 CG PRO B 26 2.457 -4.087 3.624 1.00 0.00 C ATOM 628 CD PRO B 26 1.168 -4.850 3.793 1.00 0.00 C ATOM 0 HA PRO B 26 0.113 -1.724 3.750 1.00 0.00 H new ATOM 0 HB2 PRO B 26 2.809 -2.000 3.286 1.00 0.00 H new ATOM 0 HB3 PRO B 26 2.168 -2.370 4.874 1.00 0.00 H new ATOM 0 HG2 PRO B 26 2.882 -4.254 2.634 1.00 0.00 H new ATOM 0 HG3 PRO B 26 3.202 -4.415 4.350 1.00 0.00 H new ATOM 0 HD2 PRO B 26 1.105 -5.688 3.099 1.00 0.00 H new ATOM 0 HD3 PRO B 26 1.075 -5.261 4.798 1.00 0.00 H new ATOM 636 N ILE B 27 -0.244 -1.351 1.366 1.00 0.00 N ATOM 637 CA ILE B 27 -0.313 -0.934 -0.028 1.00 0.00 C ATOM 638 C ILE B 27 0.867 -0.028 -0.376 1.00 0.00 C ATOM 639 O ILE B 27 0.866 1.165 -0.070 1.00 0.00 O ATOM 640 CB ILE B 27 -1.661 -0.231 -0.350 1.00 0.00 C ATOM 641 CG1 ILE B 27 -2.673 -1.251 -0.870 1.00 0.00 C ATOM 642 CG2 ILE B 27 -1.484 0.899 -1.360 1.00 0.00 C ATOM 643 CD1 ILE B 27 -4.024 -0.649 -1.199 1.00 0.00 C ATOM 0 H ILE B 27 -0.985 -0.976 1.958 1.00 0.00 H new ATOM 0 HA ILE B 27 -0.257 -1.831 -0.645 1.00 0.00 H new ATOM 0 HB ILE B 27 -2.034 0.210 0.574 1.00 0.00 H new ATOM 0 HG12 ILE B 27 -2.270 -1.728 -1.763 1.00 0.00 H new ATOM 0 HG13 ILE B 27 -2.805 -2.033 -0.123 1.00 0.00 H new ATOM 0 HG21 ILE B 27 -2.449 1.365 -1.558 1.00 0.00 H new ATOM 0 HG22 ILE B 27 -0.798 1.644 -0.956 1.00 0.00 H new ATOM 0 HG23 ILE B 27 -1.078 0.497 -2.288 1.00 0.00 H new ATOM 0 HD11 ILE B 27 -4.692 -1.430 -1.562 1.00 0.00 H new ATOM 0 HD12 ILE B 27 -4.449 -0.196 -0.303 1.00 0.00 H new ATOM 0 HD13 ILE B 27 -3.905 0.113 -1.969 1.00 0.00 H new ATOM 655 N VAL B 28 1.873 -0.615 -1.014 1.00 0.00 N ATOM 656 CA VAL B 28 3.067 0.113 -1.411 1.00 0.00 C ATOM 657 C VAL B 28 3.031 0.305 -2.921 1.00 0.00 C ATOM 658 O VAL B 28 2.370 -0.437 -3.648 1.00 0.00 O ATOM 659 CB VAL B 28 4.365 -0.628 -1.075 1.00 0.00 C ATOM 660 CG1 VAL B 28 5.433 0.312 -0.537 1.00 0.00 C ATOM 661 CG2 VAL B 28 4.134 -1.816 -0.151 1.00 0.00 C ATOM 0 H VAL B 28 1.882 -1.603 -1.268 1.00 0.00 H new ATOM 0 HA VAL B 28 3.064 1.055 -0.863 1.00 0.00 H new ATOM 0 HB VAL B 28 4.741 -1.035 -2.014 1.00 0.00 H new ATOM 0 HG11 VAL B 28 6.336 -0.255 -0.312 1.00 0.00 H new ATOM 0 HG12 VAL B 28 5.659 1.072 -1.285 1.00 0.00 H new ATOM 0 HG13 VAL B 28 5.070 0.793 0.371 1.00 0.00 H new ATOM 0 HG21 VAL B 28 5.085 -2.306 0.056 1.00 0.00 H new ATOM 0 HG22 VAL B 28 3.693 -1.470 0.784 1.00 0.00 H new ATOM 0 HG23 VAL B 28 3.458 -2.524 -0.630 1.00 0.00 H new ATOM 671 N PRO B 29 3.751 1.301 -3.391 1.00 0.00 N ATOM 672 CA PRO B 29 3.853 1.645 -4.791 1.00 0.00 C ATOM 673 C PRO B 29 5.013 0.930 -5.478 1.00 0.00 C ATOM 674 O PRO B 29 6.146 1.412 -5.465 1.00 0.00 O ATOM 675 CB PRO B 29 4.096 3.153 -4.737 1.00 0.00 C ATOM 676 CG PRO B 29 4.750 3.406 -3.407 1.00 0.00 C ATOM 677 CD PRO B 29 4.554 2.165 -2.562 1.00 0.00 C ATOM 0 HA PRO B 29 2.973 1.355 -5.365 1.00 0.00 H new ATOM 0 HB2 PRO B 29 4.736 3.477 -5.557 1.00 0.00 H new ATOM 0 HB3 PRO B 29 3.160 3.705 -4.826 1.00 0.00 H new ATOM 0 HG2 PRO B 29 5.811 3.619 -3.536 1.00 0.00 H new ATOM 0 HG3 PRO B 29 4.307 4.275 -2.921 1.00 0.00 H new ATOM 0 HD2 PRO B 29 5.507 1.701 -2.307 1.00 0.00 H new ATOM 0 HD3 PRO B 29 4.051 2.397 -1.623 1.00 0.00 H new