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 112:sc= -4.18! USER MOD Set 1.2: A 196 CYS SG : rot 171:sc= 0.2 USER MOD Set 1.3: B 20 CYS SG : rot -122:sc= -0.748 USER MOD Set 1.4: B 23 CYS SG : rot -102:sc= -0.757 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=-0.057) 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=-0.00314 USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 192 3.903 -10.586 0.995 1.00 0.00 N ATOM 90 CA ARG A 192 2.499 -10.684 1.376 1.00 0.00 C ATOM 91 C ARG A 192 1.908 -9.299 1.620 1.00 0.00 C ATOM 92 O ARG A 192 1.867 -8.822 2.754 1.00 0.00 O ATOM 93 CB ARG A 192 2.353 -11.542 2.628 1.00 0.00 C ATOM 94 CG ARG A 192 1.036 -12.298 2.699 1.00 0.00 C ATOM 95 CD ARG A 192 1.225 -13.697 3.267 1.00 0.00 C ATOM 96 NE ARG A 192 0.434 -14.692 2.547 1.00 0.00 N ATOM 97 CZ ARG A 192 0.473 -15.998 2.805 1.00 0.00 C ATOM 98 NH1 ARG A 192 1.263 -16.468 3.763 1.00 0.00 N ATOM 99 NH2 ARG A 192 -0.278 -16.835 2.103 1.00 0.00 N ATOM 0 HA ARG A 192 1.953 -11.153 0.557 1.00 0.00 H new ATOM 0 HB2 ARG A 192 3.175 -12.257 2.666 1.00 0.00 H new ATOM 0 HB3 ARG A 192 2.444 -10.905 3.508 1.00 0.00 H new ATOM 0 HG2 ARG A 192 0.331 -11.745 3.319 1.00 0.00 H new ATOM 0 HG3 ARG A 192 0.600 -12.365 1.702 1.00 0.00 H new ATOM 0 HD2 ARG A 192 2.280 -13.968 3.219 1.00 0.00 H new ATOM 0 HD3 ARG A 192 0.942 -13.702 4.320 1.00 0.00 H new ATOM 0 HE ARG A 192 -0.184 -14.368 1.803 1.00 0.00 H new ATOM 0 HH11 ARG A 192 1.843 -15.828 4.305 1.00 0.00 H new ATOM 0 HH12 ARG A 192 1.289 -17.469 3.957 1.00 0.00 H new ATOM 0 HH21 ARG A 192 -0.886 -16.479 1.365 1.00 0.00 H new ATOM 0 HH22 ARG A 192 -0.248 -17.835 2.301 1.00 0.00 H new ATOM 113 N VAL A 193 1.459 -8.657 0.547 1.00 0.00 N ATOM 114 CA VAL A 193 0.877 -7.322 0.641 1.00 0.00 C ATOM 115 C VAL A 193 -0.502 -7.268 -0.012 1.00 0.00 C ATOM 116 O VAL A 193 -1.069 -8.293 -0.391 1.00 0.00 O ATOM 117 CB VAL A 193 1.794 -6.264 -0.006 1.00 0.00 C ATOM 118 CG1 VAL A 193 3.153 -6.246 0.676 1.00 0.00 C ATOM 119 CG2 VAL A 193 1.944 -6.519 -1.499 1.00 0.00 C ATOM 0 H VAL A 193 1.487 -9.039 -0.398 1.00 0.00 H new ATOM 0 HA VAL A 193 0.772 -7.097 1.702 1.00 0.00 H new ATOM 0 HB VAL A 193 1.332 -5.286 0.125 1.00 0.00 H new ATOM 0 HG11 VAL A 193 3.786 -5.493 0.206 1.00 0.00 H new ATOM 0 HG12 VAL A 193 3.027 -6.006 1.732 1.00 0.00 H new ATOM 0 HG13 VAL A 193 3.621 -7.226 0.580 1.00 0.00 H new ATOM 0 HG21 VAL A 193 2.595 -5.761 -1.934 1.00 0.00 H new ATOM 0 HG22 VAL A 193 2.380 -7.505 -1.658 1.00 0.00 H new ATOM 0 HG23 VAL A 193 0.965 -6.474 -1.976 1.00 0.00 H new ATOM 129 N CYS A 194 -1.045 -6.060 -0.102 1.00 0.00 N ATOM 130 CA CYS A 194 -2.372 -5.833 -0.661 1.00 0.00 C ATOM 131 C CYS A 194 -2.580 -6.534 -1.999 1.00 0.00 C ATOM 132 O CYS A 194 -1.789 -6.386 -2.930 1.00 0.00 O ATOM 133 CB CYS A 194 -2.618 -4.334 -0.821 1.00 0.00 C ATOM 134 SG CYS A 194 -4.168 -3.915 -1.680 1.00 0.00 S ATOM 0 H CYS A 194 -0.577 -5.209 0.211 1.00 0.00 H new ATOM 0 HA CYS A 194 -3.089 -6.261 0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 194 -2.627 -3.872 0.166 1.00 0.00 H new ATOM 0 HB3 CYS A 194 -1.783 -3.897 -1.369 1.00 0.00 H new ATOM 0 HG CYS A 194 -4.992 -3.359 -0.842 1.00 0.00 H new ATOM 139 N LYS A 195 -3.696 -7.250 -2.092 1.00 0.00 N ATOM 140 CA LYS A 195 -4.083 -7.927 -3.309 1.00 0.00 C ATOM 141 C LYS A 195 -5.541 -7.606 -3.587 1.00 0.00 C ATOM 142 O LYS A 195 -6.419 -8.463 -3.481 1.00 0.00 O ATOM 143 CB LYS A 195 -3.881 -9.432 -3.192 1.00 0.00 C ATOM 144 CG LYS A 195 -2.749 -9.836 -2.262 1.00 0.00 C ATOM 145 CD LYS A 195 -2.607 -11.347 -2.179 1.00 0.00 C ATOM 146 CE LYS A 195 -3.855 -11.991 -1.597 1.00 0.00 C ATOM 147 NZ LYS A 195 -3.524 -13.137 -0.705 1.00 0.00 N ATOM 0 H LYS A 195 -4.353 -7.373 -1.321 1.00 0.00 H new ATOM 0 HA LYS A 195 -3.457 -7.582 -4.132 1.00 0.00 H new ATOM 0 HB2 LYS A 195 -4.807 -9.886 -2.838 1.00 0.00 H new ATOM 0 HB3 LYS A 195 -3.685 -9.840 -4.184 1.00 0.00 H new ATOM 0 HG2 LYS A 195 -1.814 -9.401 -2.615 1.00 0.00 H new ATOM 0 HG3 LYS A 195 -2.933 -9.432 -1.267 1.00 0.00 H new ATOM 0 HD2 LYS A 195 -2.417 -11.751 -3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 195 -1.744 -11.599 -1.562 1.00 0.00 H new ATOM 0 HE2 LYS A 195 -4.420 -11.246 -1.037 1.00 0.00 H new ATOM 0 HE3 LYS A 195 -4.497 -12.335 -2.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 195 -4.402 -13.549 -0.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 195 -3.007 -13.859 -1.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 195 -2.932 -12.804 0.083 1.00 0.00 H new ATOM 161 N CYS A 196 -5.779 -6.355 -3.931 1.00 0.00 N ATOM 162 CA CYS A 196 -7.124 -5.871 -4.224 1.00 0.00 C ATOM 163 C CYS A 196 -7.263 -5.503 -5.700 1.00 0.00 C ATOM 164 O CYS A 196 -6.355 -4.910 -6.285 1.00 0.00 O ATOM 165 CB CYS A 196 -7.453 -4.649 -3.358 1.00 0.00 C ATOM 166 SG CYS A 196 -7.732 -5.023 -1.592 1.00 0.00 S ATOM 0 H CYS A 196 -5.052 -5.644 -4.016 1.00 0.00 H new ATOM 0 HA CYS A 196 -7.825 -6.674 -3.996 1.00 0.00 H new ATOM 0 HB2 CYS A 196 -6.636 -3.932 -3.440 1.00 0.00 H new ATOM 0 HB3 CYS A 196 -8.344 -4.165 -3.759 1.00 0.00 H new ATOM 0 HG CYS A 196 -7.811 -3.913 -0.920 1.00 0.00 H new ATOM 171 N PRO A 197 -8.407 -5.837 -6.323 1.00 0.00 N ATOM 172 CA PRO A 197 -8.652 -5.524 -7.733 1.00 0.00 C ATOM 173 C PRO A 197 -8.795 -4.023 -7.955 1.00 0.00 C ATOM 174 O PRO A 197 -9.898 -3.480 -7.906 1.00 0.00 O ATOM 175 CB PRO A 197 -9.970 -6.240 -8.039 1.00 0.00 C ATOM 176 CG PRO A 197 -10.647 -6.366 -6.718 1.00 0.00 C ATOM 177 CD PRO A 197 -9.550 -6.533 -5.704 1.00 0.00 C ATOM 0 HA PRO A 197 -7.831 -5.840 -8.376 1.00 0.00 H new ATOM 0 HB2 PRO A 197 -10.577 -5.669 -8.742 1.00 0.00 H new ATOM 0 HB3 PRO A 197 -9.795 -7.217 -8.489 1.00 0.00 H new ATOM 0 HG2 PRO A 197 -11.247 -5.482 -6.501 1.00 0.00 H new ATOM 0 HG3 PRO A 197 -11.323 -7.221 -6.706 1.00 0.00 H new ATOM 0 HD2 PRO A 197 -9.818 -6.091 -4.745 1.00 0.00 H new ATOM 0 HD3 PRO A 197 -9.329 -7.584 -5.520 1.00 0.00 H new ATOM 185 N ARG A 198 -7.668 -3.354 -8.181 1.00 0.00 N ATOM 186 CA ARG A 198 -7.664 -1.912 -8.389 1.00 0.00 C ATOM 187 C ARG A 198 -8.036 -1.188 -7.098 1.00 0.00 C ATOM 188 O ARG A 198 -9.189 -0.810 -6.896 1.00 0.00 O ATOM 189 CB ARG A 198 -8.622 -1.527 -9.509 1.00 0.00 C ATOM 190 CG ARG A 198 -7.937 -0.877 -10.701 1.00 0.00 C ATOM 191 CD ARG A 198 -8.906 -0.661 -11.852 1.00 0.00 C ATOM 192 NE ARG A 198 -8.303 0.104 -12.940 1.00 0.00 N ATOM 193 CZ ARG A 198 -9.000 0.677 -13.920 1.00 0.00 C ATOM 194 NH1 ARG A 198 -10.323 0.573 -13.952 1.00 0.00 N ATOM 195 NH2 ARG A 198 -8.372 1.356 -14.870 1.00 0.00 N ATOM 0 H ARG A 198 -6.746 -3.789 -8.225 1.00 0.00 H new ATOM 0 HA ARG A 198 -6.658 -1.610 -8.680 1.00 0.00 H new ATOM 0 HB2 ARG A 198 -9.150 -2.419 -9.846 1.00 0.00 H new ATOM 0 HB3 ARG A 198 -9.372 -0.842 -9.114 1.00 0.00 H new ATOM 0 HG2 ARG A 198 -7.510 0.079 -10.399 1.00 0.00 H new ATOM 0 HG3 ARG A 198 -7.110 -1.505 -11.033 1.00 0.00 H new ATOM 0 HD2 ARG A 198 -9.240 -1.627 -12.230 1.00 0.00 H new ATOM 0 HD3 ARG A 198 -9.790 -0.138 -11.488 1.00 0.00 H new ATOM 0 HE ARG A 198 -7.288 0.206 -12.950 1.00 0.00 H new ATOM 0 HH11 ARG A 198 -10.811 0.052 -13.224 1.00 0.00 H new ATOM 0 HH12 ARG A 198 -10.851 1.014 -14.705 1.00 0.00 H new ATOM 0 HH21 ARG A 198 -7.356 1.439 -14.850 1.00 0.00 H new ATOM 0 HH22 ARG A 198 -8.905 1.795 -15.621 1.00 0.00 H new ATOM 209 N PRO A 199 -7.055 -0.995 -6.199 1.00 0.00 N ATOM 210 CA PRO A 199 -7.277 -0.324 -4.915 1.00 0.00 C ATOM 211 C PRO A 199 -8.055 0.981 -5.063 1.00 0.00 C ATOM 212 O PRO A 199 -8.180 1.520 -6.162 1.00 0.00 O ATOM 213 CB PRO A 199 -5.859 -0.049 -4.415 1.00 0.00 C ATOM 214 CG PRO A 199 -5.033 -1.129 -5.023 1.00 0.00 C ATOM 215 CD PRO A 199 -5.651 -1.422 -6.363 1.00 0.00 C ATOM 0 HA PRO A 199 -7.876 -0.931 -4.236 1.00 0.00 H new ATOM 0 HB2 PRO A 199 -5.513 0.937 -4.725 1.00 0.00 H new ATOM 0 HB3 PRO A 199 -5.810 -0.077 -3.326 1.00 0.00 H new ATOM 0 HG2 PRO A 199 -3.996 -0.812 -5.133 1.00 0.00 H new ATOM 0 HG3 PRO A 199 -5.029 -2.018 -4.393 1.00 0.00 H new ATOM 0 HD2 PRO A 199 -5.155 -0.871 -7.162 1.00 0.00 H new ATOM 0 HD3 PRO A 199 -5.581 -2.480 -6.614 1.00 0.00 H new ATOM 223 N VAL A 200 -8.574 1.482 -3.947 1.00 0.00 N ATOM 224 CA VAL A 200 -9.340 2.723 -3.950 1.00 0.00 C ATOM 225 C VAL A 200 -8.422 3.934 -3.806 1.00 0.00 C ATOM 226 O VAL A 200 -7.485 3.924 -3.010 1.00 0.00 O ATOM 227 CB VAL A 200 -10.384 2.739 -2.816 1.00 0.00 C ATOM 228 CG1 VAL A 200 -9.704 2.676 -1.456 1.00 0.00 C ATOM 229 CG2 VAL A 200 -11.271 3.971 -2.920 1.00 0.00 C ATOM 0 H VAL A 200 -8.478 1.048 -3.029 1.00 0.00 H new ATOM 0 HA VAL A 200 -9.857 2.777 -4.908 1.00 0.00 H new ATOM 0 HB VAL A 200 -11.015 1.856 -2.920 1.00 0.00 H new ATOM 0 HG11 VAL A 200 -10.460 2.688 -0.670 1.00 0.00 H new ATOM 0 HG12 VAL A 200 -9.120 1.758 -1.383 1.00 0.00 H new ATOM 0 HG13 VAL A 200 -9.045 3.536 -1.339 1.00 0.00 H new ATOM 0 HG21 VAL A 200 -12.001 3.963 -2.111 1.00 0.00 H new ATOM 0 HG22 VAL A 200 -10.657 4.869 -2.846 1.00 0.00 H new ATOM 0 HG23 VAL A 200 -11.791 3.965 -3.878 1.00 0.00 H new ATOM 518 N VAL B 19 -1.848 1.335 5.158 1.00 0.00 N ATOM 519 CA VAL B 19 -2.212 -0.065 5.333 1.00 0.00 C ATOM 520 C VAL B 19 -3.647 -0.322 4.883 1.00 0.00 C ATOM 521 O VAL B 19 -4.602 0.049 5.565 1.00 0.00 O ATOM 522 CB VAL B 19 -2.049 -0.515 6.799 1.00 0.00 C ATOM 523 CG1 VAL B 19 -2.411 -1.985 6.955 1.00 0.00 C ATOM 524 CG2 VAL B 19 -0.629 -0.260 7.277 1.00 0.00 C ATOM 0 HA VAL B 19 -1.532 -0.647 4.711 1.00 0.00 H new ATOM 0 HB VAL B 19 -2.732 0.070 7.416 1.00 0.00 H new ATOM 0 HG11 VAL B 19 -2.289 -2.281 7.997 1.00 0.00 H new ATOM 0 HG12 VAL B 19 -3.447 -2.139 6.653 1.00 0.00 H new ATOM 0 HG13 VAL B 19 -1.757 -2.589 6.327 1.00 0.00 H new ATOM 0 HG21 VAL B 19 -0.530 -0.583 8.313 1.00 0.00 H new ATOM 0 HG22 VAL B 19 0.070 -0.819 6.655 1.00 0.00 H new ATOM 0 HG23 VAL B 19 -0.407 0.805 7.206 1.00 0.00 H new ATOM 534 N CYS B 20 -3.783 -0.966 3.730 1.00 0.00 N ATOM 535 CA CYS B 20 -5.091 -1.286 3.174 1.00 0.00 C ATOM 536 C CYS B 20 -5.886 -2.165 4.136 1.00 0.00 C ATOM 537 O CYS B 20 -5.748 -3.388 4.136 1.00 0.00 O ATOM 538 CB CYS B 20 -4.920 -1.985 1.830 1.00 0.00 C ATOM 539 SG CYS B 20 -6.483 -2.343 0.956 1.00 0.00 S ATOM 0 H CYS B 20 -2.998 -1.278 3.159 1.00 0.00 H new ATOM 0 HA CYS B 20 -5.647 -0.360 3.026 1.00 0.00 H new ATOM 0 HB2 CYS B 20 -4.294 -1.364 1.189 1.00 0.00 H new ATOM 0 HB3 CYS B 20 -4.384 -2.921 1.988 1.00 0.00 H new ATOM 0 HG CYS B 20 -6.571 -3.620 0.730 1.00 0.00 H new ATOM 544 N GLU B 21 -6.713 -1.528 4.961 1.00 0.00 N ATOM 545 CA GLU B 21 -7.529 -2.241 5.940 1.00 0.00 C ATOM 546 C GLU B 21 -8.365 -3.337 5.282 1.00 0.00 C ATOM 547 O GLU B 21 -8.774 -4.293 5.941 1.00 0.00 O ATOM 548 CB GLU B 21 -8.444 -1.263 6.677 1.00 0.00 C ATOM 549 CG GLU B 21 -9.466 -0.589 5.775 1.00 0.00 C ATOM 550 CD GLU B 21 -10.309 0.433 6.512 1.00 0.00 C ATOM 551 OE1 GLU B 21 -9.871 1.598 6.621 1.00 0.00 O ATOM 552 OE2 GLU B 21 -11.410 0.070 6.979 1.00 0.00 O ATOM 0 H GLU B 21 -6.836 -0.515 4.971 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.853 -2.714 6.653 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -8.968 -1.796 7.471 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -7.833 -0.498 7.156 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -8.950 -0.101 4.948 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.118 -1.347 5.341 1.00 0.00 H new ATOM 559 N ASN B 22 -8.617 -3.195 3.985 1.00 0.00 N ATOM 560 CA ASN B 22 -9.405 -4.179 3.249 1.00 0.00 C ATOM 561 C ASN B 22 -8.822 -5.578 3.415 1.00 0.00 C ATOM 562 O ASN B 22 -9.558 -6.559 3.532 1.00 0.00 O ATOM 563 CB ASN B 22 -9.464 -3.810 1.766 1.00 0.00 C ATOM 564 CG ASN B 22 -10.563 -4.550 1.029 1.00 0.00 C ATOM 565 OD1 ASN B 22 -10.422 -5.728 0.701 1.00 0.00 O ATOM 566 ND2 ASN B 22 -11.666 -3.860 0.764 1.00 0.00 N ATOM 0 H ASN B 22 -8.288 -2.410 3.422 1.00 0.00 H new ATOM 0 HA ASN B 22 -10.416 -4.176 3.657 1.00 0.00 H new ATOM 0 HB2 ASN B 22 -9.624 -2.736 1.668 1.00 0.00 H new ATOM 0 HB3 ASN B 22 -8.504 -4.033 1.300 1.00 0.00 H new ATOM 0 HD21 ASN B 22 -12.439 -4.305 0.270 1.00 0.00 H new ATOM 0 HD22 ASN B 22 -11.740 -2.885 1.055 1.00 0.00 H new ATOM 573 N CYS B 23 -7.496 -5.662 3.423 1.00 0.00 N ATOM 574 CA CYS B 23 -6.813 -6.944 3.573 1.00 0.00 C ATOM 575 C CYS B 23 -5.751 -6.895 4.675 1.00 0.00 C ATOM 576 O CYS B 23 -5.122 -7.909 4.979 1.00 0.00 O ATOM 577 CB CYS B 23 -6.172 -7.361 2.249 1.00 0.00 C ATOM 578 SG CYS B 23 -5.396 -5.995 1.324 1.00 0.00 S ATOM 0 H CYS B 23 -6.873 -4.860 3.328 1.00 0.00 H new ATOM 0 HA CYS B 23 -7.561 -7.683 3.862 1.00 0.00 H new ATOM 0 HB2 CYS B 23 -5.418 -8.123 2.448 1.00 0.00 H new ATOM 0 HB3 CYS B 23 -6.933 -7.823 1.620 1.00 0.00 H new ATOM 0 HG CYS B 23 -6.174 -5.636 0.346 1.00 0.00 H new ATOM 583 N HIS B 24 -5.553 -5.715 5.272 1.00 0.00 N ATOM 584 CA HIS B 24 -4.567 -5.535 6.343 1.00 0.00 C ATOM 585 C HIS B 24 -3.146 -5.390 5.793 1.00 0.00 C ATOM 586 O HIS B 24 -2.233 -4.993 6.517 1.00 0.00 O ATOM 587 CB HIS B 24 -4.629 -6.685 7.342 1.00 0.00 C ATOM 588 CG HIS B 24 -4.832 -6.238 8.757 1.00 0.00 C ATOM 589 ND1 HIS B 24 -3.795 -6.066 9.649 1.00 0.00 N ATOM 590 CD2 HIS B 24 -5.963 -5.927 9.434 1.00 0.00 C ATOM 591 CE1 HIS B 24 -4.278 -5.670 10.813 1.00 0.00 C ATOM 592 NE2 HIS B 24 -5.591 -5.576 10.708 1.00 0.00 N ATOM 0 H HIS B 24 -6.065 -4.867 5.030 1.00 0.00 H new ATOM 0 HA HIS B 24 -4.822 -4.608 6.857 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -5.441 -7.356 7.061 1.00 0.00 H new ATOM 0 HB3 HIS B 24 -3.705 -7.260 7.280 1.00 0.00 H new ATOM 0 HD2 HIS B 24 -6.970 -5.951 9.044 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -3.698 -5.459 11.699 1.00 0.00 H new ATOM 0 HE2 HIS B 24 -6.226 -5.289 11.453 1.00 0.00 H new ATOM 601 N TYR B 25 -2.965 -5.702 4.513 1.00 0.00 N ATOM 602 CA TYR B 25 -1.670 -5.598 3.872 1.00 0.00 C ATOM 603 C TYR B 25 -1.294 -4.138 3.643 1.00 0.00 C ATOM 604 O TYR B 25 -2.163 -3.289 3.444 1.00 0.00 O ATOM 605 CB TYR B 25 -1.711 -6.334 2.549 1.00 0.00 C ATOM 606 CG TYR B 25 -1.840 -7.835 2.689 1.00 0.00 C ATOM 607 CD1 TYR B 25 -1.116 -8.528 3.650 1.00 0.00 C ATOM 608 CD2 TYR B 25 -2.687 -8.558 1.858 1.00 0.00 C ATOM 609 CE1 TYR B 25 -1.231 -9.899 3.779 1.00 0.00 C ATOM 610 CE2 TYR B 25 -2.809 -9.929 1.981 1.00 0.00 C ATOM 611 CZ TYR B 25 -2.079 -10.594 2.943 1.00 0.00 C ATOM 612 OH TYR B 25 -2.197 -11.960 3.069 1.00 0.00 O ATOM 0 H TYR B 25 -3.710 -6.031 3.899 1.00 0.00 H new ATOM 0 HA TYR B 25 -0.917 -6.044 4.521 1.00 0.00 H new ATOM 0 HB2 TYR B 25 -2.549 -5.960 1.962 1.00 0.00 H new ATOM 0 HB3 TYR B 25 -0.803 -6.107 1.989 1.00 0.00 H new ATOM 0 HD1 TYR B 25 -0.452 -7.987 4.308 1.00 0.00 H new ATOM 0 HD2 TYR B 25 -3.260 -8.040 1.103 1.00 0.00 H new ATOM 0 HE1 TYR B 25 -0.660 -10.423 4.531 1.00 0.00 H new ATOM 0 HE2 TYR B 25 -3.472 -10.476 1.327 1.00 0.00 H new ATOM 0 HH TYR B 25 -2.835 -12.296 2.406 1.00 0.00 H new ATOM 622 N PRO B 26 0.010 -3.823 3.669 1.00 0.00 N ATOM 623 CA PRO B 26 0.494 -2.460 3.465 1.00 0.00 C ATOM 624 C PRO B 26 0.534 -2.066 1.992 1.00 0.00 C ATOM 625 O PRO B 26 1.457 -2.441 1.268 1.00 0.00 O ATOM 626 CB PRO B 26 1.906 -2.510 4.042 1.00 0.00 C ATOM 627 CG PRO B 26 2.352 -3.914 3.812 1.00 0.00 C ATOM 628 CD PRO B 26 1.116 -4.772 3.904 1.00 0.00 C ATOM 0 HA PRO B 26 -0.155 -1.720 3.934 1.00 0.00 H new ATOM 0 HB2 PRO B 26 2.564 -1.798 3.544 1.00 0.00 H new ATOM 0 HB3 PRO B 26 1.911 -2.261 5.103 1.00 0.00 H new ATOM 0 HG2 PRO B 26 2.824 -4.017 2.835 1.00 0.00 H new ATOM 0 HG3 PRO B 26 3.090 -4.214 4.556 1.00 0.00 H new ATOM 0 HD2 PRO B 26 1.125 -5.568 3.159 1.00 0.00 H new ATOM 0 HD3 PRO B 26 1.032 -5.250 4.880 1.00 0.00 H new ATOM 636 N ILE B 27 -0.461 -1.298 1.554 1.00 0.00 N ATOM 637 CA ILE B 27 -0.515 -0.849 0.169 1.00 0.00 C ATOM 638 C ILE B 27 0.624 0.125 -0.125 1.00 0.00 C ATOM 639 O ILE B 27 0.562 1.303 0.228 1.00 0.00 O ATOM 640 CB ILE B 27 -1.890 -0.211 -0.177 1.00 0.00 C ATOM 641 CG1 ILE B 27 -2.826 -1.273 -0.751 1.00 0.00 C ATOM 642 CG2 ILE B 27 -1.741 0.956 -1.152 1.00 0.00 C ATOM 643 CD1 ILE B 27 -4.166 -0.728 -1.199 1.00 0.00 C ATOM 0 H ILE B 27 -1.235 -0.976 2.135 1.00 0.00 H new ATOM 0 HA ILE B 27 -0.395 -1.727 -0.466 1.00 0.00 H new ATOM 0 HB ILE B 27 -2.319 0.186 0.743 1.00 0.00 H new ATOM 0 HG12 ILE B 27 -2.338 -1.754 -1.599 1.00 0.00 H new ATOM 0 HG13 ILE B 27 -2.991 -2.044 0.002 1.00 0.00 H new ATOM 0 HG21 ILE B 27 -2.723 1.376 -1.370 1.00 0.00 H new ATOM 0 HG22 ILE B 27 -1.109 1.724 -0.706 1.00 0.00 H new ATOM 0 HG23 ILE B 27 -1.285 0.602 -2.076 1.00 0.00 H new ATOM 0 HD11 ILE B 27 -4.775 -1.541 -1.595 1.00 0.00 H new ATOM 0 HD12 ILE B 27 -4.676 -0.272 -0.350 1.00 0.00 H new ATOM 0 HD13 ILE B 27 -4.013 0.022 -1.975 1.00 0.00 H new ATOM 655 N VAL B 28 1.666 -0.389 -0.769 1.00 0.00 N ATOM 656 CA VAL B 28 2.832 0.407 -1.115 1.00 0.00 C ATOM 657 C VAL B 28 2.876 0.553 -2.631 1.00 0.00 C ATOM 658 O VAL B 28 2.298 -0.245 -3.369 1.00 0.00 O ATOM 659 CB VAL B 28 4.149 -0.239 -0.680 1.00 0.00 C ATOM 660 CG1 VAL B 28 5.119 0.782 -0.098 1.00 0.00 C ATOM 661 CG2 VAL B 28 3.935 -1.421 0.256 1.00 0.00 C ATOM 0 H VAL B 28 1.724 -1.364 -1.063 1.00 0.00 H new ATOM 0 HA VAL B 28 2.736 1.362 -0.599 1.00 0.00 H new ATOM 0 HB VAL B 28 4.611 -0.639 -1.582 1.00 0.00 H new ATOM 0 HG11 VAL B 28 6.041 0.281 0.198 1.00 0.00 H new ATOM 0 HG12 VAL B 28 5.343 1.540 -0.849 1.00 0.00 H new ATOM 0 HG13 VAL B 28 4.668 1.257 0.774 1.00 0.00 H new ATOM 0 HG21 VAL B 28 4.900 -1.844 0.535 1.00 0.00 H new ATOM 0 HG22 VAL B 28 3.413 -1.086 1.152 1.00 0.00 H new ATOM 0 HG23 VAL B 28 3.338 -2.181 -0.248 1.00 0.00 H new ATOM 671 N PRO B 29 3.568 1.574 -3.093 1.00 0.00 N ATOM 672 CA PRO B 29 3.731 1.876 -4.497 1.00 0.00 C ATOM 673 C PRO B 29 4.934 1.166 -5.109 1.00 0.00 C ATOM 674 O PRO B 29 6.043 1.230 -4.578 1.00 0.00 O ATOM 675 CB PRO B 29 3.938 3.392 -4.488 1.00 0.00 C ATOM 676 CG PRO B 29 4.495 3.714 -3.130 1.00 0.00 C ATOM 677 CD PRO B 29 4.275 2.504 -2.249 1.00 0.00 C ATOM 0 HA PRO B 29 2.884 1.546 -5.098 1.00 0.00 H new ATOM 0 HB2 PRO B 29 4.625 3.699 -5.277 1.00 0.00 H new ATOM 0 HB3 PRO B 29 2.999 3.917 -4.661 1.00 0.00 H new ATOM 0 HG2 PRO B 29 5.557 3.951 -3.198 1.00 0.00 H new ATOM 0 HG3 PRO B 29 3.999 4.589 -2.710 1.00 0.00 H new ATOM 0 HD2 PRO B 29 5.221 2.087 -1.902 1.00 0.00 H new ATOM 0 HD3 PRO B 29 3.694 2.758 -1.362 1.00 0.00 H new