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 113:sc= -4.39! USER MOD Set 1.2: A 196 CYS SG : rot 180:sc= 0.168 USER MOD Set 1.3: B 20 CYS SG : rot -118:sc= -0.388 USER MOD Set 1.4: B 23 CYS SG : rot -109:sc= -1.59 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= -0.476 X(o=-0.48,f=-0.32) USER MOD Single : B 25 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 192 3.853 -10.769 1.303 1.00 0.00 N ATOM 90 CA ARG A 192 2.404 -10.792 1.461 1.00 0.00 C ATOM 91 C ARG A 192 1.858 -9.384 1.675 1.00 0.00 C ATOM 92 O ARG A 192 1.780 -8.903 2.806 1.00 0.00 O ATOM 93 CB ARG A 192 2.010 -11.685 2.632 1.00 0.00 C ATOM 94 CG ARG A 192 0.652 -12.347 2.465 1.00 0.00 C ATOM 95 CD ARG A 192 -0.064 -12.490 3.798 1.00 0.00 C ATOM 96 NE ARG A 192 0.206 -13.780 4.428 1.00 0.00 N ATOM 97 CZ ARG A 192 -0.395 -14.915 4.082 1.00 0.00 C ATOM 98 NH1 ARG A 192 -1.301 -14.926 3.112 1.00 0.00 N ATOM 99 NH2 ARG A 192 -0.089 -16.044 4.707 1.00 0.00 N ATOM 0 HA ARG A 192 1.972 -11.196 0.545 1.00 0.00 H new ATOM 0 HB2 ARG A 192 2.768 -12.458 2.759 1.00 0.00 H new ATOM 0 HB3 ARG A 192 2.005 -11.090 3.545 1.00 0.00 H new ATOM 0 HG2 ARG A 192 0.040 -11.757 1.783 1.00 0.00 H new ATOM 0 HG3 ARG A 192 0.778 -13.330 2.011 1.00 0.00 H new ATOM 0 HD2 ARG A 192 0.249 -11.688 4.466 1.00 0.00 H new ATOM 0 HD3 ARG A 192 -1.138 -12.378 3.647 1.00 0.00 H new ATOM 0 HE ARG A 192 0.897 -13.812 5.178 1.00 0.00 H new ATOM 0 HH11 ARG A 192 -1.540 -14.061 2.627 1.00 0.00 H new ATOM 0 HH12 ARG A 192 -1.758 -15.800 2.851 1.00 0.00 H new ATOM 0 HH21 ARG A 192 0.607 -16.042 5.453 1.00 0.00 H new ATOM 0 HH22 ARG A 192 -0.550 -16.915 4.442 1.00 0.00 H new ATOM 113 N VAL A 193 1.486 -8.727 0.582 1.00 0.00 N ATOM 114 CA VAL A 193 0.950 -7.374 0.650 1.00 0.00 C ATOM 115 C VAL A 193 -0.421 -7.288 -0.018 1.00 0.00 C ATOM 116 O VAL A 193 -1.007 -8.301 -0.401 1.00 0.00 O ATOM 117 CB VAL A 193 1.904 -6.358 -0.013 1.00 0.00 C ATOM 118 CG1 VAL A 193 3.244 -6.338 0.705 1.00 0.00 C ATOM 119 CG2 VAL A 193 2.090 -6.679 -1.489 1.00 0.00 C ATOM 0 H VAL A 193 1.546 -9.110 -0.361 1.00 0.00 H new ATOM 0 HA VAL A 193 0.848 -7.126 1.707 1.00 0.00 H new ATOM 0 HB VAL A 193 1.458 -5.367 0.066 1.00 0.00 H new ATOM 0 HG11 VAL A 193 3.904 -5.616 0.224 1.00 0.00 H new ATOM 0 HG12 VAL A 193 3.094 -6.055 1.747 1.00 0.00 H new ATOM 0 HG13 VAL A 193 3.696 -7.329 0.660 1.00 0.00 H new ATOM 0 HG21 VAL A 193 2.766 -5.951 -1.937 1.00 0.00 H new ATOM 0 HG22 VAL A 193 2.512 -7.678 -1.594 1.00 0.00 H new ATOM 0 HG23 VAL A 193 1.125 -6.638 -1.995 1.00 0.00 H new ATOM 129 N CYS A 194 -0.936 -6.067 -0.119 1.00 0.00 N ATOM 130 CA CYS A 194 -2.250 -5.817 -0.698 1.00 0.00 C ATOM 131 C CYS A 194 -2.432 -6.470 -2.063 1.00 0.00 C ATOM 132 O CYS A 194 -1.637 -6.268 -2.980 1.00 0.00 O ATOM 133 CB CYS A 194 -2.486 -4.313 -0.811 1.00 0.00 C ATOM 134 SG CYS A 194 -3.997 -3.857 -1.720 1.00 0.00 S ATOM 0 H CYS A 194 -0.455 -5.225 0.198 1.00 0.00 H new ATOM 0 HA CYS A 194 -2.983 -6.267 -0.029 1.00 0.00 H new ATOM 0 HB2 CYS A 194 -2.537 -3.889 0.192 1.00 0.00 H new ATOM 0 HB3 CYS A 194 -1.628 -3.859 -1.306 1.00 0.00 H new ATOM 0 HG CYS A 194 -4.843 -3.301 -0.904 1.00 0.00 H new ATOM 139 N LYS A 195 -3.531 -7.207 -2.193 1.00 0.00 N ATOM 140 CA LYS A 195 -3.893 -7.843 -3.439 1.00 0.00 C ATOM 141 C LYS A 195 -5.359 -7.551 -3.712 1.00 0.00 C ATOM 142 O LYS A 195 -6.212 -8.437 -3.650 1.00 0.00 O ATOM 143 CB LYS A 195 -3.651 -9.346 -3.381 1.00 0.00 C ATOM 144 CG LYS A 195 -2.514 -9.758 -2.458 1.00 0.00 C ATOM 145 CD LYS A 195 -2.398 -11.270 -2.356 1.00 0.00 C ATOM 146 CE LYS A 195 -3.029 -11.794 -1.075 1.00 0.00 C ATOM 147 NZ LYS A 195 -2.217 -12.879 -0.459 1.00 0.00 N ATOM 0 H LYS A 195 -4.190 -7.375 -1.433 1.00 0.00 H new ATOM 0 HA LYS A 195 -3.273 -7.448 -4.244 1.00 0.00 H new ATOM 0 HB2 LYS A 195 -4.567 -9.838 -3.053 1.00 0.00 H new ATOM 0 HB3 LYS A 195 -3.437 -9.708 -4.387 1.00 0.00 H new ATOM 0 HG2 LYS A 195 -1.576 -9.344 -2.828 1.00 0.00 H new ATOM 0 HG3 LYS A 195 -2.679 -9.337 -1.466 1.00 0.00 H new ATOM 0 HD2 LYS A 195 -2.882 -11.732 -3.216 1.00 0.00 H new ATOM 0 HD3 LYS A 195 -1.347 -11.558 -2.389 1.00 0.00 H new ATOM 0 HE2 LYS A 195 -3.140 -10.975 -0.364 1.00 0.00 H new ATOM 0 HE3 LYS A 195 -4.030 -12.167 -1.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 -2.681 -13.209 0.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 -2.132 -13.671 -1.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 -1.270 -12.516 -0.230 1.00 0.00 H new ATOM 161 N CYS A 196 -5.634 -6.295 -4.007 1.00 0.00 N ATOM 162 CA CYS A 196 -6.994 -5.843 -4.287 1.00 0.00 C ATOM 163 C CYS A 196 -7.161 -5.491 -5.765 1.00 0.00 C ATOM 164 O CYS A 196 -6.342 -4.766 -6.331 1.00 0.00 O ATOM 165 CB CYS A 196 -7.345 -4.620 -3.431 1.00 0.00 C ATOM 166 SG CYS A 196 -7.556 -4.968 -1.651 1.00 0.00 S ATOM 0 H CYS A 196 -4.930 -5.559 -4.061 1.00 0.00 H new ATOM 0 HA CYS A 196 -7.670 -6.662 -4.040 1.00 0.00 H new ATOM 0 HB2 CYS A 196 -6.560 -3.873 -3.550 1.00 0.00 H new ATOM 0 HB3 CYS A 196 -8.266 -4.179 -3.813 1.00 0.00 H new ATOM 0 HG CYS A 196 -7.847 -3.867 -1.025 1.00 0.00 H new ATOM 171 N PRO A 197 -8.234 -5.984 -6.409 1.00 0.00 N ATOM 172 CA PRO A 197 -8.500 -5.695 -7.821 1.00 0.00 C ATOM 173 C PRO A 197 -8.891 -4.237 -8.026 1.00 0.00 C ATOM 174 O PRO A 197 -10.068 -3.883 -7.950 1.00 0.00 O ATOM 175 CB PRO A 197 -9.671 -6.620 -8.162 1.00 0.00 C ATOM 176 CG PRO A 197 -10.356 -6.856 -6.860 1.00 0.00 C ATOM 177 CD PRO A 197 -9.275 -6.842 -5.815 1.00 0.00 C ATOM 0 HA PRO A 197 -7.626 -5.857 -8.452 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -10.343 -6.158 -8.885 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -9.323 -7.555 -8.602 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -11.098 -6.082 -6.664 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -10.883 -7.810 -6.864 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.636 -6.438 -4.869 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -8.900 -7.845 -5.611 1.00 0.00 H new ATOM 185 N ARG A 198 -7.895 -3.390 -8.269 1.00 0.00 N ATOM 186 CA ARG A 198 -8.130 -1.964 -8.465 1.00 0.00 C ATOM 187 C ARG A 198 -8.467 -1.292 -7.136 1.00 0.00 C ATOM 188 O ARG A 198 -9.637 -1.116 -6.795 1.00 0.00 O ATOM 189 CB ARG A 198 -9.248 -1.733 -9.473 1.00 0.00 C ATOM 190 CG ARG A 198 -8.861 -0.801 -10.610 1.00 0.00 C ATOM 191 CD ARG A 198 -9.809 0.385 -10.709 1.00 0.00 C ATOM 192 NE ARG A 198 -10.044 1.006 -9.406 1.00 0.00 N ATOM 193 CZ ARG A 198 -11.087 1.789 -9.136 1.00 0.00 C ATOM 194 NH1 ARG A 198 -11.989 2.053 -10.073 1.00 0.00 N ATOM 195 NH2 ARG A 198 -11.226 2.310 -7.924 1.00 0.00 N ATOM 0 H ARG A 198 -6.916 -3.668 -8.335 1.00 0.00 H new ATOM 0 HA ARG A 198 -7.216 -1.520 -8.860 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -9.554 -2.693 -9.889 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -10.113 -1.320 -8.955 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -7.843 -0.442 -10.457 1.00 0.00 H new ATOM 0 HG3 ARG A 198 -8.867 -1.352 -11.551 1.00 0.00 H new ATOM 0 HD2 ARG A 198 -9.395 1.125 -11.394 1.00 0.00 H new ATOM 0 HD3 ARG A 198 -10.759 0.056 -11.131 1.00 0.00 H new ATOM 0 HE ARG A 198 -9.370 0.829 -8.661 1.00 0.00 H new ATOM 0 HH11 ARG A 198 -11.886 1.655 -11.007 1.00 0.00 H new ATOM 0 HH12 ARG A 198 -12.785 2.653 -9.859 1.00 0.00 H new ATOM 0 HH21 ARG A 198 -10.535 2.111 -7.201 1.00 0.00 H new ATOM 0 HH22 ARG A 198 -12.024 2.910 -7.715 1.00 0.00 H new ATOM 209 N PRO A 199 -7.436 -0.913 -6.359 1.00 0.00 N ATOM 210 CA PRO A 199 -7.621 -0.265 -5.057 1.00 0.00 C ATOM 211 C PRO A 199 -8.641 0.869 -5.108 1.00 0.00 C ATOM 212 O PRO A 199 -8.890 1.447 -6.166 1.00 0.00 O ATOM 213 CB PRO A 199 -6.229 0.279 -4.740 1.00 0.00 C ATOM 214 CG PRO A 199 -5.297 -0.649 -5.439 1.00 0.00 C ATOM 215 CD PRO A 199 -6.008 -1.092 -6.690 1.00 0.00 C ATOM 0 HA PRO A 199 -8.008 -0.955 -4.307 1.00 0.00 H new ATOM 0 HB2 PRO A 199 -6.112 1.302 -5.097 1.00 0.00 H new ATOM 0 HB3 PRO A 199 -6.044 0.293 -3.666 1.00 0.00 H new ATOM 0 HG2 PRO A 199 -4.358 -0.150 -5.680 1.00 0.00 H new ATOM 0 HG3 PRO A 199 -5.051 -1.503 -4.808 1.00 0.00 H new ATOM 0 HD2 PRO A 199 -5.717 -0.490 -7.551 1.00 0.00 H new ATOM 0 HD3 PRO A 199 -5.780 -2.129 -6.935 1.00 0.00 H new ATOM 223 N VAL A 200 -9.230 1.181 -3.958 1.00 0.00 N ATOM 224 CA VAL A 200 -10.223 2.245 -3.871 1.00 0.00 C ATOM 225 C VAL A 200 -9.562 3.620 -3.900 1.00 0.00 C ATOM 226 O VAL A 200 -8.555 3.850 -3.230 1.00 0.00 O ATOM 227 CB VAL A 200 -11.073 2.118 -2.591 1.00 0.00 C ATOM 228 CG1 VAL A 200 -10.204 2.268 -1.351 1.00 0.00 C ATOM 229 CG2 VAL A 200 -12.197 3.143 -2.591 1.00 0.00 C ATOM 0 H VAL A 200 -9.037 0.712 -3.073 1.00 0.00 H new ATOM 0 HA VAL A 200 -10.874 2.142 -4.740 1.00 0.00 H new ATOM 0 HB VAL A 200 -11.519 1.124 -2.573 1.00 0.00 H new ATOM 0 HG11 VAL A 200 -10.824 2.175 -0.459 1.00 0.00 H new ATOM 0 HG12 VAL A 200 -9.441 1.490 -1.345 1.00 0.00 H new ATOM 0 HG13 VAL A 200 -9.724 3.247 -1.359 1.00 0.00 H new ATOM 0 HG21 VAL A 200 -12.786 3.037 -1.680 1.00 0.00 H new ATOM 0 HG22 VAL A 200 -11.774 4.147 -2.636 1.00 0.00 H new ATOM 0 HG23 VAL A 200 -12.838 2.980 -3.458 1.00 0.00 H new ATOM 518 N VAL B 19 -1.706 1.370 5.298 1.00 0.00 N ATOM 519 CA VAL B 19 -1.903 -0.061 5.118 1.00 0.00 C ATOM 520 C VAL B 19 -3.350 -0.362 4.744 1.00 0.00 C ATOM 521 O VAL B 19 -4.264 -0.177 5.546 1.00 0.00 O ATOM 522 CB VAL B 19 -1.532 -0.857 6.384 1.00 0.00 C ATOM 523 CG1 VAL B 19 -1.600 -2.351 6.113 1.00 0.00 C ATOM 524 CG2 VAL B 19 -0.147 -0.467 6.874 1.00 0.00 C ATOM 0 HA VAL B 19 -1.241 -0.372 4.310 1.00 0.00 H new ATOM 0 HB VAL B 19 -2.253 -0.615 7.165 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -1.335 -2.897 7.018 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -2.612 -2.620 5.810 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -0.902 -2.608 5.316 1.00 0.00 H new ATOM 0 HG21 VAL B 19 0.097 -1.040 7.769 1.00 0.00 H new ATOM 0 HG22 VAL B 19 0.587 -0.678 6.096 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -0.130 0.597 7.109 1.00 0.00 H new ATOM 534 N CYS B 20 -3.544 -0.823 3.514 1.00 0.00 N ATOM 535 CA CYS B 20 -4.874 -1.153 3.007 1.00 0.00 C ATOM 536 C CYS B 20 -5.664 -1.987 4.013 1.00 0.00 C ATOM 537 O CYS B 20 -5.543 -3.212 4.051 1.00 0.00 O ATOM 538 CB CYS B 20 -4.742 -1.898 1.684 1.00 0.00 C ATOM 539 SG CYS B 20 -6.319 -2.185 0.810 1.00 0.00 S ATOM 0 H CYS B 20 -2.791 -0.978 2.843 1.00 0.00 H new ATOM 0 HA CYS B 20 -5.424 -0.225 2.849 1.00 0.00 H new ATOM 0 HB2 CYS B 20 -4.077 -1.334 1.030 1.00 0.00 H new ATOM 0 HB3 CYS B 20 -4.265 -2.860 1.870 1.00 0.00 H new ATOM 0 HG CYS B 20 -6.530 -3.463 0.704 1.00 0.00 H new ATOM 544 N GLU B 21 -6.470 -1.311 4.825 1.00 0.00 N ATOM 545 CA GLU B 21 -7.282 -1.980 5.835 1.00 0.00 C ATOM 546 C GLU B 21 -8.221 -3.004 5.203 1.00 0.00 C ATOM 547 O GLU B 21 -8.687 -3.926 5.873 1.00 0.00 O ATOM 548 CB GLU B 21 -8.092 -0.955 6.630 1.00 0.00 C ATOM 549 CG GLU B 21 -8.936 -0.039 5.759 1.00 0.00 C ATOM 550 CD GLU B 21 -10.393 -0.457 5.715 1.00 0.00 C ATOM 551 OE1 GLU B 21 -10.659 -1.677 5.699 1.00 0.00 O ATOM 552 OE2 GLU B 21 -11.267 0.435 5.697 1.00 0.00 O ATOM 0 H GLU B 21 -6.578 -0.297 4.803 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.606 -2.506 6.509 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -8.744 -1.481 7.328 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.410 -0.349 7.226 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.866 0.981 6.136 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -8.533 -0.033 4.746 1.00 0.00 H new ATOM 559 N ASN B 22 -8.495 -2.842 3.911 1.00 0.00 N ATOM 560 CA ASN B 22 -9.379 -3.758 3.198 1.00 0.00 C ATOM 561 C ASN B 22 -8.896 -5.197 3.347 1.00 0.00 C ATOM 562 O ASN B 22 -9.695 -6.120 3.505 1.00 0.00 O ATOM 563 CB ASN B 22 -9.455 -3.380 1.717 1.00 0.00 C ATOM 564 CG ASN B 22 -10.884 -3.224 1.235 1.00 0.00 C ATOM 565 OD1 ASN B 22 -11.419 -4.095 0.551 1.00 0.00 O ATOM 566 ND2 ASN B 22 -11.510 -2.108 1.592 1.00 0.00 N ATOM 0 H ASN B 22 -8.118 -2.087 3.338 1.00 0.00 H new ATOM 0 HA ASN B 22 -10.375 -3.680 3.633 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -8.915 -2.447 1.554 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -8.955 -4.145 1.123 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -12.473 -1.947 1.298 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -11.027 -1.412 2.160 1.00 0.00 H new ATOM 573 N CYS B 23 -7.580 -5.377 3.298 1.00 0.00 N ATOM 574 CA CYS B 23 -6.984 -6.702 3.428 1.00 0.00 C ATOM 575 C CYS B 23 -5.943 -6.740 4.551 1.00 0.00 C ATOM 576 O CYS B 23 -5.405 -7.800 4.868 1.00 0.00 O ATOM 577 CB CYS B 23 -6.338 -7.124 2.106 1.00 0.00 C ATOM 578 SG CYS B 23 -5.299 -5.839 1.338 1.00 0.00 S ATOM 0 H CYS B 23 -6.906 -4.622 3.169 1.00 0.00 H new ATOM 0 HA CYS B 23 -7.781 -7.401 3.681 1.00 0.00 H new ATOM 0 HB2 CYS B 23 -5.730 -8.012 2.279 1.00 0.00 H new ATOM 0 HB3 CYS B 23 -7.123 -7.407 1.405 1.00 0.00 H new ATOM 0 HG CYS B 23 -5.887 -5.387 0.270 1.00 0.00 H new ATOM 583 N HIS B 24 -5.658 -5.576 5.145 1.00 0.00 N ATOM 584 CA HIS B 24 -4.676 -5.474 6.227 1.00 0.00 C ATOM 585 C HIS B 24 -3.244 -5.468 5.692 1.00 0.00 C ATOM 586 O HIS B 24 -2.297 -5.200 6.431 1.00 0.00 O ATOM 587 CB HIS B 24 -4.855 -6.602 7.236 1.00 0.00 C ATOM 588 CG HIS B 24 -5.026 -6.126 8.647 1.00 0.00 C ATOM 589 ND1 HIS B 24 -4.937 -6.963 9.739 1.00 0.00 N ATOM 590 CD2 HIS B 24 -5.282 -4.891 9.140 1.00 0.00 C ATOM 591 CE1 HIS B 24 -5.131 -6.264 10.844 1.00 0.00 C ATOM 592 NE2 HIS B 24 -5.342 -5.004 10.508 1.00 0.00 N ATOM 0 H HIS B 24 -6.096 -4.690 4.893 1.00 0.00 H new ATOM 0 HA HIS B 24 -4.852 -4.523 6.730 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -5.725 -7.195 6.954 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -3.989 -7.262 7.187 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -5.414 -3.986 8.565 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -5.119 -6.656 11.850 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -5.521 -4.239 11.159 1.00 0.00 H new ATOM 601 N TYR B 25 -3.091 -5.757 4.402 1.00 0.00 N ATOM 602 CA TYR B 25 -1.792 -5.780 3.765 1.00 0.00 C ATOM 603 C TYR B 25 -1.293 -4.362 3.500 1.00 0.00 C ATOM 604 O TYR B 25 -2.073 -3.474 3.160 1.00 0.00 O ATOM 605 CB TYR B 25 -1.898 -6.552 2.467 1.00 0.00 C ATOM 606 CG TYR B 25 -2.465 -7.947 2.629 1.00 0.00 C ATOM 607 CD1 TYR B 25 -2.114 -8.738 3.716 1.00 0.00 C ATOM 608 CD2 TYR B 25 -3.349 -8.471 1.695 1.00 0.00 C ATOM 609 CE1 TYR B 25 -2.628 -10.012 3.866 1.00 0.00 C ATOM 610 CE2 TYR B 25 -3.868 -9.744 1.838 1.00 0.00 C ATOM 611 CZ TYR B 25 -3.504 -10.510 2.926 1.00 0.00 C ATOM 612 OH TYR B 25 -4.017 -11.778 3.072 1.00 0.00 O ATOM 0 H TYR B 25 -3.866 -5.980 3.777 1.00 0.00 H new ATOM 0 HA TYR B 25 -1.075 -6.267 4.426 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -2.526 -5.993 1.773 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -0.908 -6.622 2.015 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -1.429 -8.351 4.455 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.636 -7.874 0.842 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -2.344 -10.615 4.716 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -4.554 -10.137 1.102 1.00 0.00 H new ATOM 0 HH TYR B 25 -4.619 -11.975 2.324 1.00 0.00 H new ATOM 622 N PRO B 26 0.020 -4.130 3.662 1.00 0.00 N ATOM 623 CA PRO B 26 0.623 -2.811 3.449 1.00 0.00 C ATOM 624 C PRO B 26 0.680 -2.412 1.976 1.00 0.00 C ATOM 625 O PRO B 26 1.499 -2.932 1.217 1.00 0.00 O ATOM 626 CB PRO B 26 2.050 -2.959 4.005 1.00 0.00 C ATOM 627 CG PRO B 26 2.092 -4.283 4.697 1.00 0.00 C ATOM 628 CD PRO B 26 1.019 -5.124 4.075 1.00 0.00 C ATOM 0 HA PRO B 26 0.036 -2.032 3.935 1.00 0.00 H new ATOM 0 HB2 PRO B 26 2.787 -2.915 3.203 1.00 0.00 H new ATOM 0 HB3 PRO B 26 2.284 -2.150 4.697 1.00 0.00 H new ATOM 0 HG2 PRO B 26 3.069 -4.751 4.579 1.00 0.00 H new ATOM 0 HG3 PRO B 26 1.922 -4.167 5.767 1.00 0.00 H new ATOM 0 HD2 PRO B 26 1.395 -5.695 3.226 1.00 0.00 H new ATOM 0 HD3 PRO B 26 0.606 -5.841 4.784 1.00 0.00 H new ATOM 636 N ILE B 27 -0.174 -1.471 1.580 1.00 0.00 N ATOM 637 CA ILE B 27 -0.189 -0.993 0.202 1.00 0.00 C ATOM 638 C ILE B 27 0.992 -0.057 -0.051 1.00 0.00 C ATOM 639 O ILE B 27 0.983 1.102 0.363 1.00 0.00 O ATOM 640 CB ILE B 27 -1.529 -0.293 -0.156 1.00 0.00 C ATOM 641 CG1 ILE B 27 -2.492 -1.308 -0.772 1.00 0.00 C ATOM 642 CG2 ILE B 27 -1.310 0.887 -1.101 1.00 0.00 C ATOM 643 CD1 ILE B 27 -3.771 -0.699 -1.308 1.00 0.00 C ATOM 0 H ILE B 27 -0.860 -1.027 2.190 1.00 0.00 H new ATOM 0 HA ILE B 27 -0.095 -1.863 -0.447 1.00 0.00 H new ATOM 0 HB ILE B 27 -1.965 0.103 0.761 1.00 0.00 H new ATOM 0 HG12 ILE B 27 -1.983 -1.830 -1.582 1.00 0.00 H new ATOM 0 HG13 ILE B 27 -2.745 -2.056 -0.020 1.00 0.00 H new ATOM 0 HG21 ILE B 27 -2.269 1.353 -1.330 1.00 0.00 H new ATOM 0 HG22 ILE B 27 -0.656 1.618 -0.625 1.00 0.00 H new ATOM 0 HG23 ILE B 27 -0.849 0.534 -2.023 1.00 0.00 H new ATOM 0 HD11 ILE B 27 -4.400 -1.484 -1.728 1.00 0.00 H new ATOM 0 HD12 ILE B 27 -4.304 -0.201 -0.498 1.00 0.00 H new ATOM 0 HD13 ILE B 27 -3.531 0.027 -2.084 1.00 0.00 H new ATOM 655 N VAL B 28 2.011 -0.578 -0.728 1.00 0.00 N ATOM 656 CA VAL B 28 3.205 0.190 -1.037 1.00 0.00 C ATOM 657 C VAL B 28 3.172 0.568 -2.513 1.00 0.00 C ATOM 658 O VAL B 28 2.504 -0.073 -3.325 1.00 0.00 O ATOM 659 CB VAL B 28 4.500 -0.591 -0.796 1.00 0.00 C ATOM 660 CG1 VAL B 28 5.569 0.269 -0.135 1.00 0.00 C ATOM 661 CG2 VAL B 28 4.263 -1.890 -0.038 1.00 0.00 C ATOM 0 H VAL B 28 2.030 -1.537 -1.074 1.00 0.00 H new ATOM 0 HA VAL B 28 3.203 1.059 -0.379 1.00 0.00 H new ATOM 0 HB VAL B 28 4.880 -0.872 -1.778 1.00 0.00 H new ATOM 0 HG11 VAL B 28 6.470 -0.324 0.018 1.00 0.00 H new ATOM 0 HG12 VAL B 28 5.799 1.120 -0.776 1.00 0.00 H new ATOM 0 HG13 VAL B 28 5.204 0.628 0.827 1.00 0.00 H new ATOM 0 HG21 VAL B 28 5.213 -2.405 0.107 1.00 0.00 H new ATOM 0 HG22 VAL B 28 3.818 -1.669 0.932 1.00 0.00 H new ATOM 0 HG23 VAL B 28 3.588 -2.527 -0.610 1.00 0.00 H new ATOM 671 N PRO B 29 3.902 1.609 -2.857 1.00 0.00 N ATOM 672 CA PRO B 29 4.009 2.121 -4.206 1.00 0.00 C ATOM 673 C PRO B 29 5.158 1.482 -4.981 1.00 0.00 C ATOM 674 O PRO B 29 6.239 1.260 -4.437 1.00 0.00 O ATOM 675 CB PRO B 29 4.276 3.608 -3.967 1.00 0.00 C ATOM 676 CG PRO B 29 4.946 3.681 -2.622 1.00 0.00 C ATOM 677 CD PRO B 29 4.714 2.357 -1.929 1.00 0.00 C ATOM 0 HA PRO B 29 3.124 1.914 -4.808 1.00 0.00 H new ATOM 0 HB2 PRO B 29 4.914 4.023 -4.747 1.00 0.00 H new ATOM 0 HB3 PRO B 29 3.348 4.180 -3.976 1.00 0.00 H new ATOM 0 HG2 PRO B 29 6.013 3.874 -2.735 1.00 0.00 H new ATOM 0 HG3 PRO B 29 4.535 4.500 -2.032 1.00 0.00 H new ATOM 0 HD2 PRO B 29 5.654 1.846 -1.721 1.00 0.00 H new ATOM 0 HD3 PRO B 29 4.206 2.491 -0.974 1.00 0.00 H new