USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 216 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 21 ASN : amide:sc= 1.91 K(o=2,f=-9.9!) USER MOD Set 1.2: A 24 THR OG1 : rot 180:sc= 0.0815 USER MOD Set 2.1: A 18 TYR OH : rot 180:sc= 0.842 USER MOD Set 2.2: A 27 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 14 ASN : amide:sc= 1.86 K(o=3.1,f=-8.8!) USER MOD Set 3.2: A 16 THR OG1 : rot 100:sc= 1.2 USER MOD Single : A 8 LYS NZ :NH3+ -129:sc= 1.26 (180deg=0.789) USER MOD Single : A 10 MET CE :methyl 174:sc= 0 (180deg=-0.0252) USER MOD Single : A 13 SER OG : rot 79:sc= 0.857 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 HIS : no HE2:sc= -0.342 K(o=-0.34,f=-2.4!) USER MOD Single : A 25 ASN : amide:sc= 0.482 K(o=0.48,f=-0.097) USER MOD Single : A 28 GLN : amide:sc= 1.52 K(o=1.5,f=-4.9!) USER MOD ----------------------------------------------------------------- ATOM 72 N GLY A 5 -6.768 -8.997 -4.656 1.00 0.00 N ATOM 73 CA GLY A 5 -5.402 -9.301 -5.098 1.00 0.00 C ATOM 74 C GLY A 5 -4.410 -8.218 -4.684 1.00 0.00 C ATOM 75 O GLY A 5 -3.243 -8.532 -4.454 1.00 0.00 O ATOM 0 HA2 GLY A 5 -5.090 -10.257 -4.678 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -5.388 -9.409 -6.183 1.00 0.00 H new ATOM 79 N TRP A 6 -4.841 -6.953 -4.560 1.00 0.00 N ATOM 80 CA TRP A 6 -3.988 -5.941 -3.946 1.00 0.00 C ATOM 81 C TRP A 6 -3.818 -6.208 -2.436 1.00 0.00 C ATOM 82 O TRP A 6 -4.790 -6.410 -1.712 1.00 0.00 O ATOM 83 CB TRP A 6 -4.596 -4.589 -4.241 1.00 0.00 C ATOM 84 CG TRP A 6 -4.411 -4.119 -5.654 1.00 0.00 C ATOM 85 CD1 TRP A 6 -5.319 -4.156 -6.653 1.00 0.00 C ATOM 86 CD2 TRP A 6 -3.263 -3.422 -6.201 1.00 0.00 C ATOM 87 NE1 TRP A 6 -4.810 -3.537 -7.774 1.00 0.00 N ATOM 88 CE2 TRP A 6 -3.542 -3.048 -7.548 1.00 0.00 C ATOM 89 CE3 TRP A 6 -2.015 -3.060 -5.672 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -2.624 -2.340 -8.336 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -1.086 -2.362 -6.453 1.00 0.00 C ATOM 92 CH2 TRP A 6 -1.381 -1.994 -7.778 1.00 0.00 C ATOM 0 H TRP A 6 -5.753 -6.618 -4.870 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.981 -5.973 -4.363 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.663 -4.629 -4.021 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.159 -3.853 -3.566 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.299 -4.604 -6.584 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -5.309 -3.452 -8.659 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.769 -3.322 -4.654 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -2.867 -2.066 -9.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.127 -2.102 -6.031 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -0.656 -1.448 -8.364 1.00 0.00 H new ATOM 103 N GLU A 7 -2.570 -6.149 -1.960 1.00 0.00 N ATOM 104 CA GLU A 7 -2.125 -6.565 -0.628 1.00 0.00 C ATOM 105 C GLU A 7 -1.091 -5.576 -0.055 1.00 0.00 C ATOM 106 O GLU A 7 -0.207 -5.110 -0.774 1.00 0.00 O ATOM 107 CB GLU A 7 -1.463 -7.946 -0.812 1.00 0.00 C ATOM 108 CG GLU A 7 -1.042 -8.665 0.479 1.00 0.00 C ATOM 109 CD GLU A 7 0.229 -9.489 0.240 1.00 0.00 C ATOM 110 OE1 GLU A 7 0.227 -10.399 -0.618 1.00 0.00 O ATOM 111 OE2 GLU A 7 1.274 -9.165 0.845 1.00 0.00 O ATOM 0 H GLU A 7 -1.801 -5.790 -2.526 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.965 -6.597 0.065 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.155 -8.590 -1.355 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.581 -7.824 -1.441 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.867 -7.935 1.269 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.847 -9.316 0.820 1.00 0.00 H new ATOM 118 N LYS A 8 -1.177 -5.277 1.251 1.00 0.00 N ATOM 119 CA LYS A 8 -0.200 -4.466 1.995 1.00 0.00 C ATOM 120 C LYS A 8 1.193 -5.074 1.929 1.00 0.00 C ATOM 121 O LYS A 8 1.364 -6.221 2.344 1.00 0.00 O ATOM 122 CB LYS A 8 -0.668 -4.341 3.455 1.00 0.00 C ATOM 123 CG LYS A 8 0.301 -3.666 4.451 1.00 0.00 C ATOM 124 CD LYS A 8 1.393 -4.538 5.111 1.00 0.00 C ATOM 125 CE LYS A 8 0.864 -5.850 5.722 1.00 0.00 C ATOM 126 NZ LYS A 8 1.201 -7.040 4.900 1.00 0.00 N ATOM 0 H LYS A 8 -1.949 -5.601 1.834 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.140 -3.477 1.540 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.604 -3.783 3.463 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.890 -5.342 3.825 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.798 -2.848 3.930 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.296 -3.221 5.247 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.152 -4.776 4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.884 -3.958 5.892 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.280 -5.974 6.722 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.218 -5.784 5.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.341 -7.599 4.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.601 -6.732 3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.898 -7.624 5.404 1.00 0.00 H new ATOM 140 N ARG A 9 2.195 -4.278 1.543 1.00 0.00 N ATOM 141 CA ARG A 9 3.623 -4.656 1.593 1.00 0.00 C ATOM 142 C ARG A 9 4.507 -3.466 1.997 1.00 0.00 C ATOM 143 O ARG A 9 4.037 -2.335 2.102 1.00 0.00 O ATOM 144 CB ARG A 9 4.069 -5.321 0.264 1.00 0.00 C ATOM 145 CG ARG A 9 3.348 -6.665 0.032 1.00 0.00 C ATOM 146 CD ARG A 9 4.047 -7.644 -0.916 1.00 0.00 C ATOM 147 NE ARG A 9 3.287 -8.907 -0.934 1.00 0.00 N ATOM 148 CZ ARG A 9 3.527 -10.040 -1.574 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.612 -10.210 -2.293 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.663 -11.023 -1.509 1.00 0.00 N ATOM 0 H ARG A 9 2.041 -3.337 1.180 1.00 0.00 H new ATOM 0 HA ARG A 9 3.752 -5.405 2.374 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.862 -4.648 -0.568 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.147 -5.484 0.282 1.00 0.00 H new ATOM 0 HG2 ARG A 9 3.215 -7.155 0.996 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.352 -6.458 -0.360 1.00 0.00 H new ATOM 0 HD2 ARG A 9 4.104 -7.223 -1.920 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.071 -7.823 -0.587 1.00 0.00 H new ATOM 0 HE ARG A 9 2.442 -8.908 -0.362 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.296 -9.458 -2.369 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.771 -11.095 -2.776 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.807 -10.914 -0.966 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.847 -11.897 -2.002 1.00 0.00 H new ATOM 164 N MET A 10 5.794 -3.730 2.248 1.00 0.00 N ATOM 165 CA MET A 10 6.781 -2.734 2.677 1.00 0.00 C ATOM 166 C MET A 10 7.882 -2.593 1.623 1.00 0.00 C ATOM 167 O MET A 10 8.436 -3.584 1.137 1.00 0.00 O ATOM 168 CB MET A 10 7.358 -3.124 4.046 1.00 0.00 C ATOM 169 CG MET A 10 8.296 -2.042 4.598 1.00 0.00 C ATOM 170 SD MET A 10 9.156 -2.485 6.131 1.00 0.00 S ATOM 171 CE MET A 10 10.384 -3.658 5.498 1.00 0.00 C ATOM 0 H MET A 10 6.188 -4.666 2.156 1.00 0.00 H new ATOM 0 HA MET A 10 6.295 -1.764 2.781 1.00 0.00 H new ATOM 0 HB2 MET A 10 6.543 -3.292 4.750 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.901 -4.065 3.957 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.040 -1.804 3.837 1.00 0.00 H new ATOM 0 HG3 MET A 10 7.717 -1.135 4.773 1.00 0.00 H new ATOM 0 HE1 MET A 10 11.063 -3.943 6.302 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.878 -4.546 5.119 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.951 -3.192 4.692 1.00 0.00 H new ATOM 181 N PHE A 11 8.199 -1.350 1.259 1.00 0.00 N ATOM 182 CA PHE A 11 9.199 -1.035 0.253 1.00 0.00 C ATOM 183 C PHE A 11 10.612 -1.232 0.820 1.00 0.00 C ATOM 184 O PHE A 11 11.263 -0.289 1.282 1.00 0.00 O ATOM 185 CB PHE A 11 8.947 0.364 -0.334 1.00 0.00 C ATOM 186 CG PHE A 11 9.461 0.517 -1.754 1.00 0.00 C ATOM 187 CD1 PHE A 11 10.841 0.445 -2.029 1.00 0.00 C ATOM 188 CD2 PHE A 11 8.548 0.664 -2.819 1.00 0.00 C ATOM 189 CE1 PHE A 11 11.304 0.498 -3.355 1.00 0.00 C ATOM 190 CE2 PHE A 11 9.012 0.726 -4.144 1.00 0.00 C ATOM 191 CZ PHE A 11 10.390 0.638 -4.414 1.00 0.00 C ATOM 0 H PHE A 11 7.758 -0.525 1.665 1.00 0.00 H new ATOM 0 HA PHE A 11 9.115 -1.729 -0.583 1.00 0.00 H new ATOM 0 HB2 PHE A 11 7.877 0.571 -0.317 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.426 1.109 0.301 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.546 0.349 -1.217 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.489 0.729 -2.616 1.00 0.00 H new ATOM 0 HE1 PHE A 11 12.362 0.431 -3.560 1.00 0.00 H new ATOM 0 HE2 PHE A 11 8.310 0.841 -4.956 1.00 0.00 H new ATOM 0 HZ PHE A 11 10.745 0.678 -5.433 1.00 0.00 H new ATOM 201 N ARG A 12 11.100 -2.478 0.763 1.00 0.00 N ATOM 202 CA ARG A 12 12.497 -2.812 1.056 1.00 0.00 C ATOM 203 C ARG A 12 13.445 -1.852 0.329 1.00 0.00 C ATOM 204 O ARG A 12 13.251 -1.567 -0.856 1.00 0.00 O ATOM 205 CB ARG A 12 12.805 -4.297 0.779 1.00 0.00 C ATOM 206 CG ARG A 12 12.837 -4.778 -0.687 1.00 0.00 C ATOM 207 CD ARG A 12 11.466 -4.914 -1.365 1.00 0.00 C ATOM 208 NE ARG A 12 10.989 -3.664 -1.990 1.00 0.00 N ATOM 209 CZ ARG A 12 9.779 -3.482 -2.512 1.00 0.00 C ATOM 210 NH1 ARG A 12 8.840 -4.393 -2.425 1.00 0.00 N ATOM 211 NH2 ARG A 12 9.446 -2.367 -3.110 1.00 0.00 N ATOM 0 H ARG A 12 10.532 -3.287 0.511 1.00 0.00 H new ATOM 0 HA ARG A 12 12.665 -2.676 2.124 1.00 0.00 H new ATOM 0 HB2 ARG A 12 13.774 -4.524 1.224 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.063 -4.895 1.309 1.00 0.00 H new ATOM 0 HG2 ARG A 12 13.443 -4.082 -1.267 1.00 0.00 H new ATOM 0 HG3 ARG A 12 13.339 -5.745 -0.724 1.00 0.00 H new ATOM 0 HD2 ARG A 12 11.522 -5.692 -2.126 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.735 -5.243 -0.626 1.00 0.00 H new ATOM 0 HE ARG A 12 11.638 -2.878 -2.024 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.027 -5.274 -1.946 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.923 -4.221 -2.837 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.122 -1.607 -3.186 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.510 -2.258 -3.500 1.00 0.00 H new ATOM 225 N SER A 13 14.495 -1.429 1.042 1.00 0.00 N ATOM 226 CA SER A 13 15.480 -0.360 0.756 1.00 0.00 C ATOM 227 C SER A 13 15.074 1.021 1.307 1.00 0.00 C ATOM 228 O SER A 13 15.918 1.911 1.309 1.00 0.00 O ATOM 229 CB SER A 13 15.822 -0.179 -0.738 1.00 0.00 C ATOM 230 OG SER A 13 15.828 -1.400 -1.442 1.00 0.00 O ATOM 0 H SER A 13 14.705 -1.873 1.936 1.00 0.00 H new ATOM 0 HA SER A 13 16.364 -0.725 1.278 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.098 0.496 -1.194 1.00 0.00 H new ATOM 0 HB3 SER A 13 16.800 0.294 -0.829 1.00 0.00 H new ATOM 0 HG SER A 13 14.907 -1.663 -1.649 1.00 0.00 H new ATOM 236 N ASN A 14 13.838 1.220 1.804 1.00 0.00 N ATOM 237 CA ASN A 14 13.476 2.448 2.540 1.00 0.00 C ATOM 238 C ASN A 14 12.437 2.257 3.668 1.00 0.00 C ATOM 239 O ASN A 14 12.476 2.998 4.645 1.00 0.00 O ATOM 240 CB ASN A 14 13.066 3.556 1.551 1.00 0.00 C ATOM 241 CG ASN A 14 11.810 3.238 0.757 1.00 0.00 C ATOM 242 OD1 ASN A 14 10.725 3.103 1.307 1.00 0.00 O ATOM 243 ND2 ASN A 14 11.909 3.133 -0.552 1.00 0.00 N ATOM 0 H ASN A 14 13.075 0.549 1.710 1.00 0.00 H new ATOM 0 HA ASN A 14 14.376 2.754 3.073 1.00 0.00 H new ATOM 0 HB2 ASN A 14 12.910 4.483 2.103 1.00 0.00 H new ATOM 0 HB3 ASN A 14 13.888 3.733 0.857 1.00 0.00 H new ATOM 0 HD21 ASN A 14 11.079 2.938 -1.112 1.00 0.00 H new ATOM 0 HD22 ASN A 14 12.816 3.246 -1.006 1.00 0.00 H new ATOM 250 N GLY A 15 11.545 1.264 3.568 1.00 0.00 N ATOM 251 CA GLY A 15 10.578 0.892 4.610 1.00 0.00 C ATOM 252 C GLY A 15 9.182 1.506 4.450 1.00 0.00 C ATOM 253 O GLY A 15 8.327 1.285 5.304 1.00 0.00 O ATOM 0 H GLY A 15 11.473 0.679 2.735 1.00 0.00 H new ATOM 0 HA2 GLY A 15 10.481 -0.194 4.623 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.979 1.188 5.579 1.00 0.00 H new ATOM 257 N THR A 16 8.926 2.252 3.369 1.00 0.00 N ATOM 258 CA THR A 16 7.612 2.828 3.059 1.00 0.00 C ATOM 259 C THR A 16 6.586 1.709 2.886 1.00 0.00 C ATOM 260 O THR A 16 6.736 0.877 1.994 1.00 0.00 O ATOM 261 CB THR A 16 7.654 3.672 1.771 1.00 0.00 C ATOM 262 OG1 THR A 16 8.714 4.597 1.819 1.00 0.00 O ATOM 263 CG2 THR A 16 6.364 4.463 1.554 1.00 0.00 C ATOM 0 H THR A 16 9.638 2.476 2.674 1.00 0.00 H new ATOM 0 HA THR A 16 7.330 3.476 3.889 1.00 0.00 H new ATOM 0 HB THR A 16 7.787 2.966 0.951 1.00 0.00 H new ATOM 0 HG1 THR A 16 9.471 4.254 1.299 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.443 5.042 0.634 1.00 0.00 H new ATOM 0 HG22 THR A 16 5.523 3.774 1.479 1.00 0.00 H new ATOM 0 HG23 THR A 16 6.205 5.138 2.395 1.00 0.00 H new ATOM 271 N VAL A 17 5.530 1.685 3.700 1.00 0.00 N ATOM 272 CA VAL A 17 4.437 0.725 3.486 1.00 0.00 C ATOM 273 C VAL A 17 3.529 1.245 2.374 1.00 0.00 C ATOM 274 O VAL A 17 3.236 2.436 2.271 1.00 0.00 O ATOM 275 CB VAL A 17 3.656 0.428 4.778 1.00 0.00 C ATOM 276 CG1 VAL A 17 2.316 -0.290 4.555 1.00 0.00 C ATOM 277 CG2 VAL A 17 4.508 -0.491 5.664 1.00 0.00 C ATOM 0 H VAL A 17 5.405 2.305 4.500 1.00 0.00 H new ATOM 0 HA VAL A 17 4.865 -0.229 3.180 1.00 0.00 H new ATOM 0 HB VAL A 17 3.444 1.397 5.230 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.831 -0.461 5.516 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.672 0.327 3.928 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.493 -1.246 4.063 1.00 0.00 H new ATOM 0 HG21 VAL A 17 3.968 -0.711 6.585 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.714 -1.420 5.133 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.448 0.005 5.905 1.00 0.00 H new ATOM 287 N TYR A 18 3.133 0.309 1.517 1.00 0.00 N ATOM 288 CA TYR A 18 2.413 0.522 0.266 1.00 0.00 C ATOM 289 C TYR A 18 1.559 -0.717 -0.057 1.00 0.00 C ATOM 290 O TYR A 18 1.463 -1.636 0.765 1.00 0.00 O ATOM 291 CB TYR A 18 3.431 0.869 -0.840 1.00 0.00 C ATOM 292 CG TYR A 18 4.205 -0.286 -1.460 1.00 0.00 C ATOM 293 CD1 TYR A 18 5.248 -0.934 -0.767 1.00 0.00 C ATOM 294 CD2 TYR A 18 3.889 -0.692 -2.769 1.00 0.00 C ATOM 295 CE1 TYR A 18 5.973 -1.975 -1.388 1.00 0.00 C ATOM 296 CE2 TYR A 18 4.587 -1.744 -3.380 1.00 0.00 C ATOM 297 CZ TYR A 18 5.648 -2.375 -2.702 1.00 0.00 C ATOM 298 OH TYR A 18 6.367 -3.343 -3.339 1.00 0.00 O ATOM 0 H TYR A 18 3.318 -0.679 1.688 1.00 0.00 H new ATOM 0 HA TYR A 18 1.722 1.361 0.346 1.00 0.00 H new ATOM 0 HB2 TYR A 18 2.899 1.386 -1.638 1.00 0.00 H new ATOM 0 HB3 TYR A 18 4.151 1.575 -0.427 1.00 0.00 H new ATOM 0 HD1 TYR A 18 5.493 -0.634 0.241 1.00 0.00 H new ATOM 0 HD2 TYR A 18 3.101 -0.189 -3.309 1.00 0.00 H new ATOM 0 HE1 TYR A 18 6.776 -2.465 -0.857 1.00 0.00 H new ATOM 0 HE2 TYR A 18 4.311 -2.071 -4.372 1.00 0.00 H new ATOM 0 HH TYR A 18 5.998 -3.488 -4.235 1.00 0.00 H new ATOM 308 N TYR A 19 0.943 -0.769 -1.243 1.00 0.00 N ATOM 309 CA TYR A 19 0.193 -1.934 -1.705 1.00 0.00 C ATOM 310 C TYR A 19 0.750 -2.514 -3.011 1.00 0.00 C ATOM 311 O TYR A 19 1.259 -1.837 -3.905 1.00 0.00 O ATOM 312 CB TYR A 19 -1.305 -1.609 -1.796 1.00 0.00 C ATOM 313 CG TYR A 19 -2.104 -2.024 -0.571 1.00 0.00 C ATOM 314 CD1 TYR A 19 -1.874 -1.431 0.687 1.00 0.00 C ATOM 315 CD2 TYR A 19 -3.064 -3.046 -0.684 1.00 0.00 C ATOM 316 CE1 TYR A 19 -2.577 -1.888 1.814 1.00 0.00 C ATOM 317 CE2 TYR A 19 -3.818 -3.465 0.426 1.00 0.00 C ATOM 318 CZ TYR A 19 -3.566 -2.886 1.687 1.00 0.00 C ATOM 319 OH TYR A 19 -4.261 -3.294 2.783 1.00 0.00 O ATOM 0 H TYR A 19 0.953 0.002 -1.910 1.00 0.00 H new ATOM 0 HA TYR A 19 0.316 -2.722 -0.962 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.425 -0.536 -1.949 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.721 -2.104 -2.673 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.159 -0.627 0.784 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -3.225 -3.518 -1.642 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.358 -1.472 2.786 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.581 -4.221 0.314 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.905 -3.986 2.523 1.00 0.00 H new ATOM 329 N PHE A 20 0.611 -3.827 -3.109 1.00 0.00 N ATOM 330 CA PHE A 20 1.196 -4.687 -4.127 1.00 0.00 C ATOM 331 C PHE A 20 0.128 -5.653 -4.622 1.00 0.00 C ATOM 332 O PHE A 20 -0.526 -6.309 -3.815 1.00 0.00 O ATOM 333 CB PHE A 20 2.364 -5.445 -3.491 1.00 0.00 C ATOM 334 CG PHE A 20 2.927 -6.568 -4.340 1.00 0.00 C ATOM 335 CD1 PHE A 20 3.815 -6.261 -5.384 1.00 0.00 C ATOM 336 CD2 PHE A 20 2.577 -7.912 -4.086 1.00 0.00 C ATOM 337 CE1 PHE A 20 4.364 -7.287 -6.168 1.00 0.00 C ATOM 338 CE2 PHE A 20 3.137 -8.936 -4.871 1.00 0.00 C ATOM 339 CZ PHE A 20 4.027 -8.627 -5.914 1.00 0.00 C ATOM 0 H PHE A 20 0.052 -4.354 -2.438 1.00 0.00 H new ATOM 0 HA PHE A 20 1.562 -4.108 -4.975 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.163 -4.737 -3.273 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.035 -5.858 -2.537 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.076 -5.232 -5.584 1.00 0.00 H new ATOM 0 HD2 PHE A 20 1.883 -8.152 -3.294 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.047 -7.046 -6.969 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.882 -9.966 -4.671 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.450 -9.416 -6.518 1.00 0.00 H new ATOM 349 N ASN A 21 -0.077 -5.742 -5.935 1.00 0.00 N ATOM 350 CA ASN A 21 -1.014 -6.714 -6.475 1.00 0.00 C ATOM 351 C ASN A 21 -0.356 -8.093 -6.533 1.00 0.00 C ATOM 352 O ASN A 21 0.456 -8.369 -7.413 1.00 0.00 O ATOM 353 CB ASN A 21 -1.565 -6.252 -7.818 1.00 0.00 C ATOM 354 CG ASN A 21 -2.756 -7.120 -8.181 1.00 0.00 C ATOM 355 OD1 ASN A 21 -2.623 -8.313 -8.399 1.00 0.00 O ATOM 356 ND2 ASN A 21 -3.959 -6.584 -8.170 1.00 0.00 N ATOM 0 H ASN A 21 0.387 -5.160 -6.632 1.00 0.00 H new ATOM 0 HA ASN A 21 -1.876 -6.798 -5.813 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.863 -5.205 -7.764 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.796 -6.325 -8.587 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.778 -7.166 -8.344 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.071 -5.587 -7.988 1.00 0.00 H new ATOM 363 N HIS A 22 -0.728 -8.969 -5.600 1.00 0.00 N ATOM 364 CA HIS A 22 -0.155 -10.306 -5.481 1.00 0.00 C ATOM 365 C HIS A 22 -0.588 -11.272 -6.605 1.00 0.00 C ATOM 366 O HIS A 22 -0.161 -12.428 -6.608 1.00 0.00 O ATOM 367 CB HIS A 22 -0.425 -10.830 -4.055 1.00 0.00 C ATOM 368 CG HIS A 22 -1.708 -11.614 -3.882 1.00 0.00 C ATOM 369 ND1 HIS A 22 -2.007 -12.812 -4.491 1.00 0.00 N ATOM 370 CD2 HIS A 22 -2.777 -11.279 -3.095 1.00 0.00 C ATOM 371 CE1 HIS A 22 -3.236 -13.182 -4.096 1.00 0.00 C ATOM 372 NE2 HIS A 22 -3.747 -12.276 -3.247 1.00 0.00 N ATOM 0 H HIS A 22 -1.442 -8.767 -4.900 1.00 0.00 H new ATOM 0 HA HIS A 22 0.923 -10.244 -5.627 1.00 0.00 H new ATOM 0 HB2 HIS A 22 0.410 -11.463 -3.755 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -0.443 -9.981 -3.372 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.402 -13.328 -5.130 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -2.857 -10.402 -2.469 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -3.742 -14.081 -4.416 1.00 0.00 H new ATOM 380 N ILE A 23 -1.445 -10.824 -7.534 1.00 0.00 N ATOM 381 CA ILE A 23 -1.933 -11.591 -8.687 1.00 0.00 C ATOM 382 C ILE A 23 -1.250 -11.115 -9.987 1.00 0.00 C ATOM 383 O ILE A 23 -0.948 -11.941 -10.843 1.00 0.00 O ATOM 384 CB ILE A 23 -3.484 -11.528 -8.752 1.00 0.00 C ATOM 385 CG1 ILE A 23 -4.121 -11.959 -7.404 1.00 0.00 C ATOM 386 CG2 ILE A 23 -4.018 -12.409 -9.895 1.00 0.00 C ATOM 387 CD1 ILE A 23 -5.657 -11.929 -7.366 1.00 0.00 C ATOM 0 H ILE A 23 -1.832 -9.881 -7.500 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.664 -12.641 -8.568 1.00 0.00 H new ATOM 0 HB ILE A 23 -3.764 -10.493 -8.947 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.788 -12.970 -7.170 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.741 -11.308 -6.617 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -5.106 -12.350 -9.922 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.612 -12.059 -10.844 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.715 -13.443 -9.730 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.003 -12.247 -6.382 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.006 -10.915 -7.563 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -6.053 -12.603 -8.125 1.00 0.00 H new ATOM 399 N THR A 24 -0.966 -9.809 -10.131 1.00 0.00 N ATOM 400 CA THR A 24 -0.374 -9.215 -11.351 1.00 0.00 C ATOM 401 C THR A 24 1.056 -8.690 -11.203 1.00 0.00 C ATOM 402 O THR A 24 1.693 -8.380 -12.207 1.00 0.00 O ATOM 403 CB THR A 24 -1.210 -8.038 -11.864 1.00 0.00 C ATOM 404 OG1 THR A 24 -1.131 -6.936 -10.987 1.00 0.00 O ATOM 405 CG2 THR A 24 -2.683 -8.379 -12.093 1.00 0.00 C ATOM 0 H THR A 24 -1.142 -9.124 -9.396 1.00 0.00 H new ATOM 0 HA THR A 24 -0.361 -10.056 -12.045 1.00 0.00 H new ATOM 0 HB THR A 24 -0.776 -7.786 -12.832 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.672 -6.199 -11.339 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.209 -7.496 -12.456 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.761 -9.177 -12.832 1.00 0.00 H new ATOM 0 HG23 THR A 24 -3.130 -8.708 -11.155 1.00 0.00 H new ATOM 413 N ASN A 25 1.537 -8.549 -9.967 1.00 0.00 N ATOM 414 CA ASN A 25 2.805 -7.927 -9.567 1.00 0.00 C ATOM 415 C ASN A 25 2.811 -6.380 -9.708 1.00 0.00 C ATOM 416 O ASN A 25 3.870 -5.756 -9.596 1.00 0.00 O ATOM 417 CB ASN A 25 3.983 -8.659 -10.250 1.00 0.00 C ATOM 418 CG ASN A 25 5.289 -8.623 -9.469 1.00 0.00 C ATOM 419 OD1 ASN A 25 5.737 -9.615 -8.918 1.00 0.00 O ATOM 420 ND2 ASN A 25 5.940 -7.483 -9.392 1.00 0.00 N ATOM 0 H ASN A 25 1.015 -8.890 -9.160 1.00 0.00 H new ATOM 0 HA ASN A 25 2.936 -8.059 -8.493 1.00 0.00 H new ATOM 0 HB2 ASN A 25 3.701 -9.699 -10.414 1.00 0.00 H new ATOM 0 HB3 ASN A 25 4.149 -8.215 -11.232 1.00 0.00 H new ATOM 0 HD21 ASN A 25 6.816 -7.430 -8.873 1.00 0.00 H new ATOM 0 HD22 ASN A 25 5.569 -6.652 -9.851 1.00 0.00 H new ATOM 427 N ALA A 26 1.653 -5.738 -9.937 1.00 0.00 N ATOM 428 CA ALA A 26 1.553 -4.273 -9.885 1.00 0.00 C ATOM 429 C ALA A 26 1.865 -3.703 -8.480 1.00 0.00 C ATOM 430 O ALA A 26 1.865 -4.422 -7.480 1.00 0.00 O ATOM 431 CB ALA A 26 0.164 -3.851 -10.380 1.00 0.00 C ATOM 0 H ALA A 26 0.777 -6.210 -10.159 1.00 0.00 H new ATOM 0 HA ALA A 26 2.313 -3.850 -10.542 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.080 -2.765 -10.345 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.024 -4.193 -11.405 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.600 -4.295 -9.742 1.00 0.00 H new ATOM 437 N SER A 27 2.140 -2.395 -8.387 1.00 0.00 N ATOM 438 CA SER A 27 2.530 -1.697 -7.149 1.00 0.00 C ATOM 439 C SER A 27 1.957 -0.273 -7.128 1.00 0.00 C ATOM 440 O SER A 27 2.036 0.425 -8.136 1.00 0.00 O ATOM 441 CB SER A 27 4.058 -1.646 -7.063 1.00 0.00 C ATOM 442 OG SER A 27 4.558 -2.929 -6.734 1.00 0.00 O ATOM 0 H SER A 27 2.097 -1.773 -9.194 1.00 0.00 H new ATOM 0 HA SER A 27 2.130 -2.239 -6.292 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.475 -1.315 -8.014 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.366 -0.920 -6.310 1.00 0.00 H new ATOM 0 HG SER A 27 5.536 -2.895 -6.681 1.00 0.00 H new ATOM 448 N GLN A 28 1.358 0.139 -6.003 1.00 0.00 N ATOM 449 CA GLN A 28 0.652 1.419 -5.832 1.00 0.00 C ATOM 450 C GLN A 28 0.595 1.771 -4.326 1.00 0.00 C ATOM 451 O GLN A 28 0.781 0.897 -3.483 1.00 0.00 O ATOM 452 CB GLN A 28 -0.727 1.263 -6.512 1.00 0.00 C ATOM 453 CG GLN A 28 -1.616 2.514 -6.620 1.00 0.00 C ATOM 454 CD GLN A 28 -2.427 2.784 -5.360 1.00 0.00 C ATOM 455 OE1 GLN A 28 -2.346 3.850 -4.767 1.00 0.00 O ATOM 456 NE2 GLN A 28 -3.179 1.804 -4.897 1.00 0.00 N ATOM 0 H GLN A 28 1.351 -0.429 -5.156 1.00 0.00 H new ATOM 0 HA GLN A 28 1.160 2.260 -6.304 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -0.563 0.880 -7.519 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.285 0.501 -5.968 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.989 3.380 -6.833 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.296 2.397 -7.464 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.235 0.921 -5.404 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.704 1.929 -4.032 1.00 0.00 H new ATOM 465 N PHE A 29 0.375 3.035 -3.946 1.00 0.00 N ATOM 466 CA PHE A 29 0.532 3.454 -2.544 1.00 0.00 C ATOM 467 C PHE A 29 -0.686 3.211 -1.637 1.00 0.00 C ATOM 468 O PHE A 29 -0.518 2.658 -0.551 1.00 0.00 O ATOM 469 CB PHE A 29 0.976 4.921 -2.500 1.00 0.00 C ATOM 470 CG PHE A 29 2.264 5.194 -3.261 1.00 0.00 C ATOM 471 CD1 PHE A 29 3.443 4.490 -2.940 1.00 0.00 C ATOM 472 CD2 PHE A 29 2.282 6.141 -4.305 1.00 0.00 C ATOM 473 CE1 PHE A 29 4.629 4.729 -3.658 1.00 0.00 C ATOM 474 CE2 PHE A 29 3.469 6.381 -5.020 1.00 0.00 C ATOM 475 CZ PHE A 29 4.641 5.675 -4.698 1.00 0.00 C ATOM 0 H PHE A 29 0.090 3.781 -4.581 1.00 0.00 H new ATOM 0 HA PHE A 29 1.300 2.806 -2.122 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.182 5.544 -2.912 1.00 0.00 H new ATOM 0 HB3 PHE A 29 1.109 5.220 -1.460 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.435 3.765 -2.140 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.382 6.683 -4.556 1.00 0.00 H new ATOM 0 HE1 PHE A 29 5.529 4.186 -3.411 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.480 7.109 -5.818 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.551 5.859 -5.250 1.00 0.00 H new ATOM 485 N GLU A 30 -1.892 3.626 -2.040 1.00 0.00 N ATOM 486 CA GLU A 30 -3.087 3.538 -1.191 1.00 0.00 C ATOM 487 C GLU A 30 -3.719 2.142 -1.238 1.00 0.00 C ATOM 488 O GLU A 30 -3.676 1.447 -2.255 1.00 0.00 O ATOM 489 CB GLU A 30 -4.123 4.606 -1.601 1.00 0.00 C ATOM 490 CG GLU A 30 -4.580 5.512 -0.446 1.00 0.00 C ATOM 491 CD GLU A 30 -5.420 4.759 0.586 1.00 0.00 C ATOM 492 OE1 GLU A 30 -4.838 4.001 1.391 1.00 0.00 O ATOM 493 OE2 GLU A 30 -6.670 4.850 0.543 1.00 0.00 O ATOM 0 H GLU A 30 -2.068 4.031 -2.960 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.770 3.724 -0.165 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.697 5.227 -2.389 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.995 4.107 -2.025 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.706 5.941 0.044 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -5.160 6.343 -0.847 1.00 0.00 H new ATOM 500 N ARG A 31 -4.376 1.766 -0.143 1.00 0.00 N ATOM 501 CA ARG A 31 -5.016 0.458 0.045 1.00 0.00 C ATOM 502 C ARG A 31 -6.274 0.373 -0.835 1.00 0.00 C ATOM 503 O ARG A 31 -7.131 1.259 -0.726 1.00 0.00 O ATOM 504 CB ARG A 31 -5.425 0.228 1.520 1.00 0.00 C ATOM 505 CG ARG A 31 -4.492 0.781 2.629 1.00 0.00 C ATOM 506 CD ARG A 31 -5.248 1.481 3.775 1.00 0.00 C ATOM 507 NE ARG A 31 -6.111 2.568 3.274 1.00 0.00 N ATOM 508 CZ ARG A 31 -7.430 2.532 3.126 1.00 0.00 C ATOM 509 NH1 ARG A 31 -8.178 1.641 3.727 1.00 0.00 N ATOM 510 NH2 ARG A 31 -8.023 3.355 2.301 1.00 0.00 N ATOM 0 H ARG A 31 -4.483 2.379 0.665 1.00 0.00 H new ATOM 0 HA ARG A 31 -4.294 -0.309 -0.237 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.412 0.666 1.665 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -5.527 -0.846 1.675 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.903 -0.039 3.040 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.789 1.486 2.184 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -5.855 0.751 4.310 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.532 1.885 4.490 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.646 3.438 3.014 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -7.750 0.942 4.334 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.188 1.646 3.588 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.472 4.028 1.768 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.036 3.324 2.190 1.00 0.00 H new