USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 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 28 LYS NZ :NH3+ 177:sc= -0.226 (180deg=-0.235) USER MOD Set 1.2: A 34 HIS : no HD1:sc= -0.0593 X(o=-0.29,f=-0.27) USER MOD Single : A 7 ASN : amide:sc= -1.71 K(o=-1.7,f=-3.1) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.0321 X(o=-0.032,f=-0.44) USER MOD Single : A 17 SER OG : rot -83:sc= 0.792 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -0.316 X(o=-0.32,f=-0.44) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot -140:sc= -0.0205 USER MOD Single : A 36 TYR OH : rot 180:sc= -0.652 USER MOD ----------------------------------------------------------------- ATOM 28 N GLY A 3 3.157 2.723 -4.148 1.00 41.23 N ATOM 29 CA GLY A 3 4.376 3.429 -4.498 1.00 21.30 C ATOM 30 C GLY A 3 5.550 2.492 -4.704 1.00 34.41 C ATOM 31 O GLY A 3 5.690 1.495 -3.994 1.00 3.41 O ATOM 0 HA2 GLY A 3 4.210 4.004 -5.409 1.00 21.30 H new ATOM 0 HA3 GLY A 3 4.618 4.142 -3.710 1.00 21.30 H new ATOM 35 N CYS A 4 6.394 2.809 -5.679 1.00 43.22 N ATOM 36 CA CYS A 4 7.561 1.988 -5.979 1.00 32.30 C ATOM 37 C CYS A 4 8.347 2.567 -7.152 1.00 21.24 C ATOM 38 O CYS A 4 9.518 2.928 -7.028 1.00 55.44 O ATOM 39 CB CYS A 4 7.133 0.554 -6.296 1.00 73.44 C ATOM 40 SG CYS A 4 7.642 -0.669 -5.045 1.00 44.35 S ATOM 0 H CYS A 4 6.292 3.630 -6.276 1.00 43.22 H new ATOM 0 HA CYS A 4 8.206 1.982 -5.100 1.00 32.30 H new ATOM 0 HB2 CYS A 4 6.048 0.524 -6.397 1.00 73.44 H new ATOM 0 HB3 CYS A 4 7.551 0.266 -7.261 1.00 73.44 H new ATOM 45 N PRO A 5 7.690 2.658 -8.317 1.00 71.33 N ATOM 46 CA PRO A 5 8.307 3.193 -9.534 1.00 62.25 C ATOM 47 C PRO A 5 8.557 4.694 -9.446 1.00 11.42 C ATOM 48 O PRO A 5 9.633 5.176 -9.800 1.00 22.13 O ATOM 49 CB PRO A 5 7.273 2.886 -10.621 1.00 24.21 C ATOM 50 CG PRO A 5 5.975 2.805 -9.896 1.00 34.32 C ATOM 51 CD PRO A 5 6.293 2.246 -8.537 1.00 22.33 C ATOM 0 HA PRO A 5 9.286 2.753 -9.721 1.00 62.25 H new ATOM 0 HB2 PRO A 5 7.254 3.667 -11.381 1.00 24.21 H new ATOM 0 HB3 PRO A 5 7.501 1.950 -11.131 1.00 24.21 H new ATOM 0 HG2 PRO A 5 5.512 3.788 -9.815 1.00 34.32 H new ATOM 0 HG3 PRO A 5 5.271 2.164 -10.427 1.00 34.32 H new ATOM 0 HD2 PRO A 5 5.630 2.649 -7.772 1.00 22.33 H new ATOM 0 HD3 PRO A 5 6.185 1.162 -8.513 1.00 22.33 H new ATOM 59 N TRP A 6 7.557 5.428 -8.971 1.00 41.55 N ATOM 60 CA TRP A 6 7.669 6.876 -8.836 1.00 44.42 C ATOM 61 C TRP A 6 7.452 7.306 -7.390 1.00 4.44 C ATOM 62 O TRP A 6 8.061 8.267 -6.920 1.00 51.14 O ATOM 63 CB TRP A 6 6.657 7.574 -9.746 1.00 42.30 C ATOM 64 CG TRP A 6 5.472 6.721 -10.081 1.00 34.45 C ATOM 65 CD1 TRP A 6 5.294 5.969 -11.207 1.00 44.32 C ATOM 66 CD2 TRP A 6 4.298 6.533 -9.282 1.00 23.51 C ATOM 67 NE1 TRP A 6 4.081 5.326 -11.157 1.00 65.40 N ATOM 68 CE2 TRP A 6 3.452 5.654 -9.986 1.00 33.23 C ATOM 69 CE3 TRP A 6 3.881 7.019 -8.040 1.00 44.00 C ATOM 70 CZ2 TRP A 6 2.214 5.255 -9.488 1.00 22.41 C ATOM 71 CZ3 TRP A 6 2.653 6.622 -7.548 1.00 12.15 C ATOM 72 CH2 TRP A 6 1.831 5.746 -8.270 1.00 2.52 C ATOM 0 H TRP A 6 6.660 5.045 -8.673 1.00 41.55 H new ATOM 0 HA TRP A 6 8.676 7.167 -9.135 1.00 44.42 H new ATOM 0 HB2 TRP A 6 6.313 8.487 -9.261 1.00 42.30 H new ATOM 0 HB3 TRP A 6 7.154 7.871 -10.669 1.00 42.30 H new ATOM 0 HD1 TRP A 6 6.003 5.891 -12.018 1.00 44.32 H new ATOM 0 HE1 TRP A 6 3.709 4.705 -11.876 1.00 65.40 H new ATOM 0 HE3 TRP A 6 4.508 7.693 -7.475 1.00 44.00 H new ATOM 0 HZ2 TRP A 6 1.579 4.582 -10.044 1.00 22.41 H new ATOM 0 HZ3 TRP A 6 2.320 6.993 -6.590 1.00 12.15 H new ATOM 0 HH2 TRP A 6 0.877 5.453 -7.857 1.00 2.52 H new ATOM 83 N ASN A 7 6.581 6.589 -6.688 1.00 25.34 N ATOM 84 CA ASN A 7 6.284 6.897 -5.294 1.00 4.25 C ATOM 85 C ASN A 7 7.196 6.111 -4.356 1.00 71.12 C ATOM 86 O ASN A 7 6.856 5.874 -3.198 1.00 33.43 O ATOM 87 CB ASN A 7 4.820 6.583 -4.981 1.00 11.51 C ATOM 88 CG ASN A 7 3.962 7.832 -4.916 1.00 41.43 C ATOM 89 OD1 ASN A 7 4.317 8.872 -5.472 1.00 73.15 O ATOM 90 ND2 ASN A 7 2.826 7.735 -4.235 1.00 5.41 N ATOM 0 H ASN A 7 6.068 5.790 -7.062 1.00 25.34 H new ATOM 0 HA ASN A 7 6.462 7.961 -5.138 1.00 4.25 H new ATOM 0 HB2 ASN A 7 4.424 5.913 -5.744 1.00 11.51 H new ATOM 0 HB3 ASN A 7 4.760 6.054 -4.030 1.00 11.51 H new ATOM 0 HD21 ASN A 7 2.208 8.542 -4.157 1.00 5.41 H new ATOM 0 HD22 ASN A 7 2.572 6.853 -3.790 1.00 5.41 H new ATOM 97 N ALA A 8 8.356 5.710 -4.866 1.00 51.22 N ATOM 98 CA ALA A 8 9.318 4.953 -4.075 1.00 13.25 C ATOM 99 C ALA A 8 9.590 5.639 -2.740 1.00 24.51 C ATOM 100 O ALA A 8 9.856 4.979 -1.735 1.00 34.52 O ATOM 101 CB ALA A 8 10.613 4.771 -4.851 1.00 44.10 C ATOM 0 H ALA A 8 8.652 5.897 -5.824 1.00 51.22 H new ATOM 0 HA ALA A 8 8.891 3.972 -3.870 1.00 13.25 H new ATOM 0 HB1 ALA A 8 11.322 4.204 -4.248 1.00 44.10 H new ATOM 0 HB2 ALA A 8 10.410 4.231 -5.776 1.00 44.10 H new ATOM 0 HB3 ALA A 8 11.036 5.747 -5.086 1.00 44.10 H new ATOM 107 N TYR A 9 9.524 6.965 -2.737 1.00 44.21 N ATOM 108 CA TYR A 9 9.768 7.740 -1.526 1.00 55.01 C ATOM 109 C TYR A 9 8.881 7.256 -0.383 1.00 12.43 C ATOM 110 O TYR A 9 9.242 7.371 0.788 1.00 62.01 O ATOM 111 CB TYR A 9 9.517 9.226 -1.787 1.00 53.14 C ATOM 112 CG TYR A 9 10.755 10.083 -1.650 1.00 21.43 C ATOM 113 CD1 TYR A 9 11.722 10.105 -2.647 1.00 42.32 C ATOM 114 CD2 TYR A 9 10.959 10.868 -0.522 1.00 53.21 C ATOM 115 CE1 TYR A 9 12.856 10.886 -2.526 1.00 33.34 C ATOM 116 CE2 TYR A 9 12.088 11.653 -0.393 1.00 23.24 C ATOM 117 CZ TYR A 9 13.034 11.658 -1.397 1.00 31.02 C ATOM 118 OH TYR A 9 14.161 12.437 -1.271 1.00 2.01 O ATOM 0 H TYR A 9 9.304 7.526 -3.560 1.00 44.21 H new ATOM 0 HA TYR A 9 10.810 7.600 -1.239 1.00 55.01 H new ATOM 0 HB2 TYR A 9 9.112 9.346 -2.792 1.00 53.14 H new ATOM 0 HB3 TYR A 9 8.758 9.585 -1.092 1.00 53.14 H new ATOM 0 HD1 TYR A 9 11.585 9.501 -3.532 1.00 42.32 H new ATOM 0 HD2 TYR A 9 10.222 10.864 0.268 1.00 53.21 H new ATOM 0 HE1 TYR A 9 13.598 10.892 -3.311 1.00 33.34 H new ATOM 0 HE2 TYR A 9 12.229 12.260 0.489 1.00 23.24 H new ATOM 0 HH TYR A 9 14.132 12.919 -0.418 1.00 2.01 H new ATOM 128 N GLU A 10 7.718 6.715 -0.732 1.00 61.15 N ATOM 129 CA GLU A 10 6.779 6.214 0.264 1.00 21.22 C ATOM 130 C GLU A 10 7.349 4.996 0.985 1.00 25.21 C ATOM 131 O GLU A 10 7.401 4.956 2.215 1.00 61.32 O ATOM 132 CB GLU A 10 5.446 5.852 -0.395 1.00 3.21 C ATOM 133 CG GLU A 10 4.251 5.995 0.532 1.00 54.34 C ATOM 134 CD GLU A 10 4.525 5.464 1.925 1.00 62.10 C ATOM 135 OE1 GLU A 10 4.518 4.227 2.100 1.00 44.24 O ATOM 136 OE2 GLU A 10 4.747 6.284 2.840 1.00 35.24 O ATOM 0 H GLU A 10 7.404 6.613 -1.697 1.00 61.15 H new ATOM 0 HA GLU A 10 6.611 7.003 0.997 1.00 21.22 H new ATOM 0 HB2 GLU A 10 5.297 6.488 -1.267 1.00 3.21 H new ATOM 0 HB3 GLU A 10 5.495 4.824 -0.755 1.00 3.21 H new ATOM 0 HG2 GLU A 10 3.970 7.046 0.597 1.00 54.34 H new ATOM 0 HG3 GLU A 10 3.400 5.464 0.106 1.00 54.34 H new ATOM 143 N CYS A 11 7.776 4.004 0.211 1.00 24.31 N ATOM 144 CA CYS A 11 8.342 2.783 0.773 1.00 2.55 C ATOM 145 C CYS A 11 9.637 3.080 1.525 1.00 50.24 C ATOM 146 O CYS A 11 10.024 2.343 2.431 1.00 33.34 O ATOM 147 CB CYS A 11 8.605 1.761 -0.334 1.00 30.33 C ATOM 148 SG CYS A 11 8.594 0.030 0.235 1.00 41.11 S ATOM 0 H CYS A 11 7.741 4.022 -0.808 1.00 24.31 H new ATOM 0 HA CYS A 11 7.620 2.368 1.477 1.00 2.55 H new ATOM 0 HB2 CYS A 11 7.851 1.881 -1.112 1.00 30.33 H new ATOM 0 HB3 CYS A 11 9.571 1.976 -0.791 1.00 30.33 H new ATOM 153 N ASP A 12 10.302 4.164 1.141 1.00 53.42 N ATOM 154 CA ASP A 12 11.552 4.560 1.778 1.00 2.22 C ATOM 155 C ASP A 12 11.302 5.077 3.191 1.00 11.34 C ATOM 156 O ASP A 12 11.781 4.501 4.168 1.00 65.01 O ATOM 157 CB ASP A 12 12.256 5.633 0.946 1.00 1.43 C ATOM 158 CG ASP A 12 13.312 6.380 1.738 1.00 71.40 C ATOM 159 OD1 ASP A 12 14.444 5.864 1.851 1.00 10.01 O ATOM 160 OD2 ASP A 12 13.007 7.480 2.244 1.00 74.43 O ATOM 0 H ASP A 12 9.996 4.784 0.391 1.00 53.42 H new ATOM 0 HA ASP A 12 12.193 3.681 1.840 1.00 2.22 H new ATOM 0 HB2 ASP A 12 12.720 5.168 0.076 1.00 1.43 H new ATOM 0 HB3 ASP A 12 11.517 6.342 0.572 1.00 1.43 H new ATOM 165 N ARG A 13 10.549 6.168 3.292 1.00 31.23 N ATOM 166 CA ARG A 13 10.237 6.764 4.586 1.00 61.13 C ATOM 167 C ARG A 13 9.631 5.729 5.529 1.00 4.14 C ATOM 168 O ARG A 13 9.764 5.833 6.749 1.00 25.33 O ATOM 169 CB ARG A 13 9.271 7.937 4.411 1.00 43.32 C ATOM 170 CG ARG A 13 9.920 9.176 3.815 1.00 13.32 C ATOM 171 CD ARG A 13 9.601 10.419 4.632 1.00 63.02 C ATOM 172 NE ARG A 13 10.433 11.556 4.246 1.00 61.44 N ATOM 173 CZ ARG A 13 11.704 11.692 4.606 1.00 63.01 C ATOM 174 NH1 ARG A 13 12.287 10.767 5.356 1.00 10.35 N ATOM 175 NH2 ARG A 13 12.396 12.755 4.215 1.00 73.13 N ATOM 0 H ARG A 13 10.144 6.657 2.494 1.00 31.23 H new ATOM 0 HA ARG A 13 11.166 7.129 5.023 1.00 61.13 H new ATOM 0 HB2 ARG A 13 8.446 7.625 3.770 1.00 43.32 H new ATOM 0 HB3 ARG A 13 8.843 8.192 5.380 1.00 43.32 H new ATOM 0 HG2 ARG A 13 11.000 9.036 3.769 1.00 13.32 H new ATOM 0 HG3 ARG A 13 9.573 9.313 2.791 1.00 13.32 H new ATOM 0 HD2 ARG A 13 8.550 10.678 4.502 1.00 63.02 H new ATOM 0 HD3 ARG A 13 9.748 10.205 5.691 1.00 63.02 H new ATOM 0 HE ARG A 13 10.015 12.285 3.668 1.00 61.44 H new ATOM 0 HH11 ARG A 13 11.759 9.948 5.658 1.00 10.35 H new ATOM 0 HH12 ARG A 13 13.263 10.874 5.631 1.00 10.35 H new ATOM 0 HH21 ARG A 13 11.952 13.469 3.637 1.00 73.13 H new ATOM 0 HH22 ARG A 13 13.372 12.858 4.492 1.00 73.13 H new ATOM 189 N HIS A 14 8.965 4.732 4.957 1.00 61.54 N ATOM 190 CA HIS A 14 8.339 3.677 5.747 1.00 52.54 C ATOM 191 C HIS A 14 9.384 2.898 6.538 1.00 23.51 C ATOM 192 O HIS A 14 9.160 2.535 7.693 1.00 25.14 O ATOM 193 CB HIS A 14 7.556 2.728 4.839 1.00 30.24 C ATOM 194 CG HIS A 14 6.985 1.546 5.560 1.00 21.51 C ATOM 195 ND1 HIS A 14 5.869 1.623 6.367 1.00 64.53 N ATOM 196 CD2 HIS A 14 7.381 0.252 5.591 1.00 61.53 C ATOM 197 CE1 HIS A 14 5.605 0.427 6.864 1.00 51.52 C ATOM 198 NE2 HIS A 14 6.507 -0.422 6.408 1.00 63.51 N ATOM 0 H HIS A 14 8.844 4.632 3.949 1.00 61.54 H new ATOM 0 HA HIS A 14 7.651 4.144 6.451 1.00 52.54 H new ATOM 0 HB2 HIS A 14 6.745 3.280 4.363 1.00 30.24 H new ATOM 0 HB3 HIS A 14 8.212 2.376 4.043 1.00 30.24 H new ATOM 0 HD2 HIS A 14 8.227 -0.172 5.070 1.00 61.53 H new ATOM 0 HE1 HIS A 14 4.790 0.185 7.530 1.00 51.52 H new ATOM 0 HE2 HIS A 14 6.548 -1.417 6.627 1.00 63.51 H new ATOM 206 N CYS A 15 10.526 2.642 5.909 1.00 63.13 N ATOM 207 CA CYS A 15 11.606 1.904 6.553 1.00 43.15 C ATOM 208 C CYS A 15 12.561 2.853 7.271 1.00 51.51 C ATOM 209 O CYS A 15 13.166 2.496 8.281 1.00 23.44 O ATOM 210 CB CYS A 15 12.374 1.077 5.519 1.00 32.13 C ATOM 211 SG CYS A 15 12.530 -0.687 5.946 1.00 33.13 S ATOM 0 H CYS A 15 10.728 2.935 4.953 1.00 63.13 H new ATOM 0 HA CYS A 15 11.165 1.234 7.291 1.00 43.15 H new ATOM 0 HB2 CYS A 15 11.873 1.164 4.555 1.00 32.13 H new ATOM 0 HB3 CYS A 15 13.371 1.500 5.399 1.00 32.13 H new ATOM 216 N VAL A 16 12.690 4.066 6.742 1.00 42.11 N ATOM 217 CA VAL A 16 13.569 5.068 7.333 1.00 44.15 C ATOM 218 C VAL A 16 13.161 5.380 8.768 1.00 25.40 C ATOM 219 O VAL A 16 13.981 5.814 9.577 1.00 44.12 O ATOM 220 CB VAL A 16 13.563 6.373 6.514 1.00 61.20 C ATOM 221 CG1 VAL A 16 14.446 7.421 7.174 1.00 54.44 C ATOM 222 CG2 VAL A 16 14.013 6.107 5.085 1.00 5.24 C ATOM 0 H VAL A 16 12.197 4.378 5.905 1.00 42.11 H new ATOM 0 HA VAL A 16 14.575 4.649 7.328 1.00 44.15 H new ATOM 0 HB VAL A 16 12.544 6.758 6.483 1.00 61.20 H new ATOM 0 HG11 VAL A 16 14.430 8.336 6.582 1.00 54.44 H new ATOM 0 HG12 VAL A 16 14.074 7.631 8.177 1.00 54.44 H new ATOM 0 HG13 VAL A 16 15.468 7.048 7.237 1.00 54.44 H new ATOM 0 HG21 VAL A 16 14.003 7.040 4.521 1.00 5.24 H new ATOM 0 HG22 VAL A 16 15.023 5.698 5.092 1.00 5.24 H new ATOM 0 HG23 VAL A 16 13.336 5.393 4.617 1.00 5.24 H new ATOM 232 N SER A 17 11.889 5.154 9.078 1.00 53.11 N ATOM 233 CA SER A 17 11.370 5.414 10.416 1.00 62.21 C ATOM 234 C SER A 17 11.740 4.283 11.371 1.00 74.43 C ATOM 235 O SER A 17 11.993 4.510 12.554 1.00 54.41 O ATOM 236 CB SER A 17 9.850 5.584 10.373 1.00 64.04 C ATOM 237 OG SER A 17 9.272 4.749 9.385 1.00 54.14 O ATOM 0 H SER A 17 11.198 4.791 8.421 1.00 53.11 H new ATOM 0 HA SER A 17 11.821 6.337 10.781 1.00 62.21 H new ATOM 0 HB2 SER A 17 9.426 5.345 11.349 1.00 64.04 H new ATOM 0 HB3 SER A 17 9.603 6.625 10.164 1.00 64.04 H new ATOM 0 HG SER A 17 9.331 5.188 8.511 1.00 54.14 H new ATOM 243 N LYS A 18 11.769 3.061 10.848 1.00 54.40 N ATOM 244 CA LYS A 18 12.108 1.893 11.651 1.00 30.31 C ATOM 245 C LYS A 18 13.572 1.933 12.079 1.00 74.22 C ATOM 246 O LYS A 18 13.910 1.564 13.203 1.00 42.53 O ATOM 247 CB LYS A 18 11.830 0.610 10.864 1.00 25.34 C ATOM 248 CG LYS A 18 10.398 0.119 10.987 1.00 24.42 C ATOM 249 CD LYS A 18 9.534 0.628 9.846 1.00 64.23 C ATOM 250 CE LYS A 18 8.626 -0.465 9.303 1.00 25.34 C ATOM 251 NZ LYS A 18 7.341 -0.541 10.052 1.00 24.10 N ATOM 0 H LYS A 18 11.562 2.855 9.871 1.00 54.40 H new ATOM 0 HA LYS A 18 11.486 1.905 12.546 1.00 30.31 H new ATOM 0 HB2 LYS A 18 12.057 0.783 9.812 1.00 25.34 H new ATOM 0 HB3 LYS A 18 12.505 -0.173 11.211 1.00 25.34 H new ATOM 0 HG2 LYS A 18 10.386 -0.971 10.996 1.00 24.42 H new ATOM 0 HG3 LYS A 18 9.979 0.450 11.937 1.00 24.42 H new ATOM 0 HD2 LYS A 18 8.929 1.466 10.192 1.00 64.23 H new ATOM 0 HD3 LYS A 18 10.171 1.004 9.046 1.00 64.23 H new ATOM 0 HE2 LYS A 18 8.421 -0.277 8.249 1.00 25.34 H new ATOM 0 HE3 LYS A 18 9.138 -1.425 9.362 1.00 25.34 H new ATOM 0 HZ1 LYS A 18 6.750 -1.298 9.652 1.00 24.10 H new ATOM 0 HZ2 LYS A 18 7.534 -0.746 11.053 1.00 24.10 H new ATOM 0 HZ3 LYS A 18 6.840 0.367 9.975 1.00 24.10 H new ATOM 265 N GLY A 19 14.436 2.384 11.175 1.00 53.24 N ATOM 266 CA GLY A 19 15.853 2.465 11.478 1.00 15.23 C ATOM 267 C GLY A 19 16.722 2.142 10.279 1.00 11.42 C ATOM 268 O GLY A 19 17.849 2.626 10.173 1.00 50.44 O ATOM 0 H GLY A 19 14.180 2.695 10.238 1.00 53.24 H new ATOM 0 HA2 GLY A 19 16.088 3.468 11.834 1.00 15.23 H new ATOM 0 HA3 GLY A 19 16.088 1.776 12.289 1.00 15.23 H new ATOM 272 N TYR A 20 16.199 1.322 9.375 1.00 31.54 N ATOM 273 CA TYR A 20 16.937 0.931 8.180 1.00 53.11 C ATOM 274 C TYR A 20 17.202 2.138 7.285 1.00 22.11 C ATOM 275 O TYR A 20 16.615 3.205 7.470 1.00 63.23 O ATOM 276 CB TYR A 20 16.162 -0.134 7.402 1.00 11.10 C ATOM 277 CG TYR A 20 15.806 -1.349 8.229 1.00 12.41 C ATOM 278 CD1 TYR A 20 16.746 -2.338 8.487 1.00 22.11 C ATOM 279 CD2 TYR A 20 14.529 -1.506 8.753 1.00 14.14 C ATOM 280 CE1 TYR A 20 16.425 -3.450 9.242 1.00 52.35 C ATOM 281 CE2 TYR A 20 14.199 -2.614 9.510 1.00 14.43 C ATOM 282 CZ TYR A 20 15.150 -3.583 9.751 1.00 11.11 C ATOM 283 OH TYR A 20 14.826 -4.688 10.504 1.00 22.13 O ATOM 0 H TYR A 20 15.267 0.915 9.447 1.00 31.54 H new ATOM 0 HA TYR A 20 17.895 0.517 8.494 1.00 53.11 H new ATOM 0 HB2 TYR A 20 15.247 0.309 7.010 1.00 11.10 H new ATOM 0 HB3 TYR A 20 16.756 -0.450 6.545 1.00 11.10 H new ATOM 0 HD1 TYR A 20 17.745 -2.236 8.091 1.00 22.11 H new ATOM 0 HD2 TYR A 20 13.782 -0.749 8.566 1.00 14.14 H new ATOM 0 HE1 TYR A 20 17.168 -4.210 9.432 1.00 52.35 H new ATOM 0 HE2 TYR A 20 13.202 -2.720 9.911 1.00 14.43 H new ATOM 0 HH TYR A 20 13.890 -4.628 10.787 1.00 22.13 H new ATOM 293 N THR A 21 18.092 1.961 6.313 1.00 54.32 N ATOM 294 CA THR A 21 18.437 3.034 5.389 1.00 53.14 C ATOM 295 C THR A 21 17.214 3.500 4.606 1.00 3.11 C ATOM 296 O THR A 21 17.114 4.667 4.229 1.00 22.12 O ATOM 297 CB THR A 21 19.529 2.591 4.397 1.00 51.33 C ATOM 298 OG1 THR A 21 19.999 3.719 3.650 1.00 11.20 O ATOM 299 CG2 THR A 21 18.997 1.532 3.444 1.00 60.34 C ATOM 0 H THR A 21 18.587 1.085 6.146 1.00 54.32 H new ATOM 0 HA THR A 21 18.816 3.860 5.991 1.00 53.14 H new ATOM 0 HB THR A 21 20.354 2.163 4.966 1.00 51.33 H new ATOM 0 HG1 THR A 21 20.694 3.429 3.023 1.00 11.20 H new ATOM 0 HG21 THR A 21 19.786 1.235 2.753 1.00 60.34 H new ATOM 0 HG22 THR A 21 18.667 0.663 4.013 1.00 60.34 H new ATOM 0 HG23 THR A 21 18.156 1.938 2.882 1.00 60.34 H new ATOM 307 N GLY A 22 16.285 2.580 4.365 1.00 21.03 N ATOM 308 CA GLY A 22 15.081 2.917 3.629 1.00 32.10 C ATOM 309 C GLY A 22 14.595 1.775 2.759 1.00 74.12 C ATOM 310 O GLY A 22 15.395 1.019 2.211 1.00 62.44 O ATOM 0 H GLY A 22 16.345 1.607 4.666 1.00 21.03 H new ATOM 0 HA2 GLY A 22 14.295 3.194 4.331 1.00 32.10 H new ATOM 0 HA3 GLY A 22 15.273 3.789 3.004 1.00 32.10 H new ATOM 314 N GLY A 23 13.277 1.648 2.633 1.00 50.23 N ATOM 315 CA GLY A 23 12.708 0.586 1.823 1.00 0.44 C ATOM 316 C GLY A 23 12.583 0.974 0.363 1.00 24.22 C ATOM 317 O GLY A 23 11.822 1.876 0.016 1.00 22.24 O ATOM 0 H GLY A 23 12.594 2.261 3.077 1.00 50.23 H new ATOM 0 HA2 GLY A 23 13.331 -0.304 1.907 1.00 0.44 H new ATOM 0 HA3 GLY A 23 11.724 0.324 2.212 1.00 0.44 H new ATOM 321 N ASN A 24 13.335 0.291 -0.495 1.00 14.13 N ATOM 322 CA ASN A 24 13.306 0.571 -1.926 1.00 24.42 C ATOM 323 C ASN A 24 12.783 -0.632 -2.705 1.00 22.42 C ATOM 324 O ASN A 24 12.834 -1.766 -2.226 1.00 43.22 O ATOM 325 CB ASN A 24 14.705 0.944 -2.421 1.00 50.13 C ATOM 326 CG ASN A 24 15.512 1.684 -1.372 1.00 13.12 C ATOM 327 OD1 ASN A 24 16.662 1.341 -1.101 1.00 65.42 O ATOM 328 ND2 ASN A 24 14.909 2.706 -0.775 1.00 4.03 N ATOM 0 H ASN A 24 13.971 -0.459 -0.224 1.00 14.13 H new ATOM 0 HA ASN A 24 12.632 1.411 -2.094 1.00 24.42 H new ATOM 0 HB2 ASN A 24 15.237 0.039 -2.713 1.00 50.13 H new ATOM 0 HB3 ASN A 24 14.618 1.564 -3.313 1.00 50.13 H new ATOM 0 HD21 ASN A 24 15.401 3.242 -0.060 1.00 4.03 H new ATOM 0 HD22 ASN A 24 13.954 2.955 -1.032 1.00 4.03 H new ATOM 335 N CYS A 25 12.281 -0.378 -3.908 1.00 53.13 N ATOM 336 CA CYS A 25 11.748 -1.438 -4.755 1.00 30.51 C ATOM 337 C CYS A 25 12.747 -1.819 -5.844 1.00 2.13 C ATOM 338 O CYS A 25 13.474 -0.969 -6.358 1.00 40.31 O ATOM 339 CB CYS A 25 10.428 -0.998 -5.390 1.00 51.24 C ATOM 340 SG CYS A 25 9.160 -0.482 -4.189 1.00 33.45 S ATOM 0 H CYS A 25 12.232 0.554 -4.319 1.00 53.13 H new ATOM 0 HA CYS A 25 11.568 -2.312 -4.129 1.00 30.51 H new ATOM 0 HB2 CYS A 25 10.624 -0.171 -6.073 1.00 51.24 H new ATOM 0 HB3 CYS A 25 10.033 -1.819 -5.988 1.00 51.24 H new ATOM 345 N ARG A 26 12.777 -3.102 -6.190 1.00 0.24 N ATOM 346 CA ARG A 26 13.687 -3.595 -7.216 1.00 61.31 C ATOM 347 C ARG A 26 13.037 -4.712 -8.028 1.00 52.30 C ATOM 348 O ARG A 26 11.910 -5.120 -7.750 1.00 23.44 O ATOM 349 CB ARG A 26 14.982 -4.102 -6.579 1.00 3.32 C ATOM 350 CG ARG A 26 15.888 -2.990 -6.074 1.00 34.24 C ATOM 351 CD ARG A 26 17.356 -3.335 -6.270 1.00 14.20 C ATOM 352 NE ARG A 26 18.207 -2.149 -6.230 1.00 15.54 N ATOM 353 CZ ARG A 26 19.529 -2.189 -6.343 1.00 4.21 C ATOM 354 NH1 ARG A 26 20.149 -3.350 -6.503 1.00 43.22 N ATOM 355 NH2 ARG A 26 20.235 -1.066 -6.296 1.00 50.04 N ATOM 0 H ARG A 26 12.182 -3.818 -5.775 1.00 0.24 H new ATOM 0 HA ARG A 26 13.919 -2.768 -7.887 1.00 61.31 H new ATOM 0 HB2 ARG A 26 14.734 -4.763 -5.748 1.00 3.32 H new ATOM 0 HB3 ARG A 26 15.527 -4.700 -7.310 1.00 3.32 H new ATOM 0 HG2 ARG A 26 15.657 -2.064 -6.601 1.00 34.24 H new ATOM 0 HG3 ARG A 26 15.693 -2.812 -5.016 1.00 34.24 H new ATOM 0 HD2 ARG A 26 17.671 -4.033 -5.495 1.00 14.20 H new ATOM 0 HD3 ARG A 26 17.485 -3.841 -7.227 1.00 14.20 H new ATOM 0 HE ARG A 26 17.761 -1.240 -6.109 1.00 15.54 H new ATOM 0 HH11 ARG A 26 19.610 -4.215 -6.540 1.00 43.22 H new ATOM 0 HH12 ARG A 26 21.165 -3.378 -6.590 1.00 43.22 H new ATOM 0 HH21 ARG A 26 19.762 -0.171 -6.173 1.00 50.04 H new ATOM 0 HH22 ARG A 26 21.251 -1.098 -6.383 1.00 50.04 H new ATOM 369 N GLY A 27 13.755 -5.201 -9.034 1.00 43.54 N ATOM 370 CA GLY A 27 13.232 -6.264 -9.872 1.00 30.14 C ATOM 371 C GLY A 27 13.632 -7.640 -9.378 1.00 34.42 C ATOM 372 O GLY A 27 13.930 -8.532 -10.173 1.00 41.42 O ATOM 0 H GLY A 27 14.690 -4.880 -9.284 1.00 43.54 H new ATOM 0 HA2 GLY A 27 12.145 -6.195 -9.905 1.00 30.14 H new ATOM 0 HA3 GLY A 27 13.591 -6.129 -10.892 1.00 30.14 H new ATOM 376 N LYS A 28 13.639 -7.815 -8.061 1.00 23.53 N ATOM 377 CA LYS A 28 14.006 -9.093 -7.460 1.00 53.33 C ATOM 378 C LYS A 28 13.205 -10.234 -8.078 1.00 75.12 C ATOM 379 O LYS A 28 13.706 -11.349 -8.223 1.00 63.24 O ATOM 380 CB LYS A 28 13.775 -9.054 -5.948 1.00 13.40 C ATOM 381 CG LYS A 28 12.445 -8.436 -5.552 1.00 11.14 C ATOM 382 CD LYS A 28 12.619 -7.012 -5.051 1.00 13.14 C ATOM 383 CE LYS A 28 12.813 -6.971 -3.543 1.00 31.44 C ATOM 384 NZ LYS A 28 14.242 -7.145 -3.163 1.00 22.35 N ATOM 0 H LYS A 28 13.395 -7.088 -7.389 1.00 23.53 H new ATOM 0 HA LYS A 28 15.064 -9.268 -7.655 1.00 53.33 H new ATOM 0 HB2 LYS A 28 13.826 -10.069 -5.555 1.00 13.40 H new ATOM 0 HB3 LYS A 28 14.582 -8.490 -5.480 1.00 13.40 H new ATOM 0 HG2 LYS A 28 11.771 -8.442 -6.408 1.00 11.14 H new ATOM 0 HG3 LYS A 28 11.978 -9.042 -4.775 1.00 11.14 H new ATOM 0 HD2 LYS A 28 13.478 -6.555 -5.542 1.00 13.14 H new ATOM 0 HD3 LYS A 28 11.745 -6.420 -5.323 1.00 13.14 H new ATOM 0 HE2 LYS A 28 12.447 -6.020 -3.155 1.00 31.44 H new ATOM 0 HE3 LYS A 28 12.216 -7.755 -3.078 1.00 31.44 H new ATOM 0 HZ1 LYS A 28 14.340 -7.060 -2.131 1.00 22.35 H new ATOM 0 HZ2 LYS A 28 14.570 -8.084 -3.466 1.00 22.35 H new ATOM 0 HZ3 LYS A 28 14.816 -6.412 -3.626 1.00 22.35 H new ATOM 398 N ILE A 29 11.959 -9.948 -8.441 1.00 52.22 N ATOM 399 CA ILE A 29 11.090 -10.950 -9.046 1.00 24.22 C ATOM 400 C ILE A 29 10.075 -10.305 -9.982 1.00 52.35 C ATOM 401 O ILE A 29 9.771 -10.840 -11.049 1.00 44.50 O ATOM 402 CB ILE A 29 10.340 -11.764 -7.975 1.00 73.24 C ATOM 403 CG1 ILE A 29 9.537 -10.833 -7.065 1.00 54.32 C ATOM 404 CG2 ILE A 29 11.318 -12.596 -7.160 1.00 22.31 C ATOM 405 CD1 ILE A 29 8.075 -10.732 -7.442 1.00 60.20 C ATOM 0 H ILE A 29 11.529 -9.030 -8.327 1.00 52.22 H new ATOM 0 HA ILE A 29 11.732 -11.621 -9.618 1.00 24.22 H new ATOM 0 HB ILE A 29 9.646 -12.441 -8.474 1.00 73.24 H new ATOM 0 HG12 ILE A 29 9.615 -11.187 -6.037 1.00 54.32 H new ATOM 0 HG13 ILE A 29 9.981 -9.838 -7.094 1.00 54.32 H new ATOM 0 HG21 ILE A 29 10.772 -13.165 -6.408 1.00 22.31 H new ATOM 0 HG22 ILE A 29 11.850 -13.282 -7.819 1.00 22.31 H new ATOM 0 HG23 ILE A 29 12.034 -11.938 -6.668 1.00 22.31 H new ATOM 0 HD11 ILE A 29 7.568 -10.055 -6.754 1.00 60.20 H new ATOM 0 HD12 ILE A 29 7.987 -10.349 -8.459 1.00 60.20 H new ATOM 0 HD13 ILE A 29 7.616 -11.719 -7.385 1.00 60.20 H new ATOM 417 N ARG A 30 9.554 -9.151 -9.577 1.00 61.13 N ATOM 418 CA ARG A 30 8.573 -8.432 -10.381 1.00 11.35 C ATOM 419 C ARG A 30 8.207 -7.101 -9.729 1.00 32.52 C ATOM 420 O ARG A 30 7.035 -6.830 -9.468 1.00 3.34 O ATOM 421 CB ARG A 30 7.315 -9.282 -10.570 1.00 64.03 C ATOM 422 CG ARG A 30 6.598 -9.024 -11.885 1.00 44.03 C ATOM 423 CD ARG A 30 7.265 -9.760 -13.037 1.00 33.30 C ATOM 424 NE ARG A 30 6.329 -10.630 -13.745 1.00 21.22 N ATOM 425 CZ ARG A 30 6.693 -11.475 -14.704 1.00 15.35 C ATOM 426 NH1 ARG A 30 7.965 -11.563 -15.067 1.00 34.03 N ATOM 427 NH2 ARG A 30 5.783 -12.234 -15.301 1.00 14.42 N ATOM 0 H ARG A 30 9.795 -8.694 -8.697 1.00 61.13 H new ATOM 0 HA ARG A 30 9.017 -8.230 -11.356 1.00 11.35 H new ATOM 0 HB2 ARG A 30 7.587 -10.336 -10.515 1.00 64.03 H new ATOM 0 HB3 ARG A 30 6.628 -9.087 -9.747 1.00 64.03 H new ATOM 0 HG2 ARG A 30 5.559 -9.341 -11.802 1.00 44.03 H new ATOM 0 HG3 ARG A 30 6.589 -7.954 -12.092 1.00 44.03 H new ATOM 0 HD2 ARG A 30 7.686 -9.036 -13.735 1.00 33.30 H new ATOM 0 HD3 ARG A 30 8.095 -10.355 -12.655 1.00 33.30 H new ATOM 0 HE ARG A 30 5.343 -10.587 -13.489 1.00 21.22 H new ATOM 0 HH11 ARG A 30 8.667 -10.981 -14.610 1.00 34.03 H new ATOM 0 HH12 ARG A 30 8.241 -12.212 -15.803 1.00 34.03 H new ATOM 0 HH21 ARG A 30 4.803 -12.169 -15.024 1.00 14.42 H new ATOM 0 HH22 ARG A 30 6.063 -12.882 -16.037 1.00 14.42 H new ATOM 441 N GLN A 31 9.217 -6.278 -9.469 1.00 41.21 N ATOM 442 CA GLN A 31 9.001 -4.977 -8.847 1.00 11.02 C ATOM 443 C GLN A 31 8.427 -5.134 -7.442 1.00 44.04 C ATOM 444 O GLN A 31 7.226 -4.970 -7.228 1.00 53.43 O ATOM 445 CB GLN A 31 8.059 -4.129 -9.703 1.00 42.42 C ATOM 446 CG GLN A 31 8.126 -2.642 -9.391 1.00 33.45 C ATOM 447 CD GLN A 31 6.837 -1.917 -9.726 1.00 65.24 C ATOM 448 OE1 GLN A 31 6.779 -1.142 -10.681 1.00 11.40 O ATOM 449 NE2 GLN A 31 5.796 -2.166 -8.942 1.00 33.34 N ATOM 0 H GLN A 31 10.193 -6.489 -9.679 1.00 41.21 H new ATOM 0 HA GLN A 31 9.965 -4.474 -8.772 1.00 11.02 H new ATOM 0 HB2 GLN A 31 8.300 -4.282 -10.755 1.00 42.42 H new ATOM 0 HB3 GLN A 31 7.036 -4.477 -9.557 1.00 42.42 H new ATOM 0 HG2 GLN A 31 8.350 -2.506 -8.333 1.00 33.45 H new ATOM 0 HG3 GLN A 31 8.947 -2.194 -9.951 1.00 33.45 H new ATOM 0 HE21 GLN A 31 5.889 -2.816 -8.161 1.00 33.34 H new ATOM 0 HE22 GLN A 31 4.902 -1.708 -9.120 1.00 33.34 H new ATOM 458 N THR A 32 9.294 -5.454 -6.487 1.00 4.34 N ATOM 459 CA THR A 32 8.874 -5.635 -5.103 1.00 3.42 C ATOM 460 C THR A 32 9.681 -4.746 -4.163 1.00 14.23 C ATOM 461 O THR A 32 10.853 -4.463 -4.412 1.00 30.30 O ATOM 462 CB THR A 32 9.023 -7.102 -4.658 1.00 2.33 C ATOM 463 OG1 THR A 32 8.327 -7.962 -5.566 1.00 33.32 O ATOM 464 CG2 THR A 32 8.482 -7.297 -3.249 1.00 61.55 C ATOM 0 H THR A 32 10.292 -5.593 -6.647 1.00 4.34 H new ATOM 0 HA THR A 32 7.822 -5.353 -5.052 1.00 3.42 H new ATOM 0 HB THR A 32 10.083 -7.354 -4.661 1.00 2.33 H new ATOM 0 HG1 THR A 32 7.876 -8.672 -5.063 1.00 33.32 H new ATOM 0 HG21 THR A 32 8.598 -8.340 -2.956 1.00 61.55 H new ATOM 0 HG22 THR A 32 9.034 -6.662 -2.556 1.00 61.55 H new ATOM 0 HG23 THR A 32 7.426 -7.028 -3.224 1.00 61.55 H new ATOM 472 N CYS A 33 9.046 -4.308 -3.081 1.00 11.24 N ATOM 473 CA CYS A 33 9.704 -3.451 -2.102 1.00 0.21 C ATOM 474 C CYS A 33 10.582 -4.272 -1.163 1.00 23.43 C ATOM 475 O CYS A 33 10.328 -5.455 -0.933 1.00 72.32 O ATOM 476 CB CYS A 33 8.664 -2.672 -1.294 1.00 42.53 C ATOM 477 SG CYS A 33 8.863 -0.863 -1.376 1.00 14.54 S ATOM 0 H CYS A 33 8.076 -4.533 -2.860 1.00 11.24 H new ATOM 0 HA CYS A 33 10.338 -2.747 -2.641 1.00 0.21 H new ATOM 0 HB2 CYS A 33 7.669 -2.934 -1.654 1.00 42.53 H new ATOM 0 HB3 CYS A 33 8.719 -2.986 -0.252 1.00 42.53 H new ATOM 482 N HIS A 34 11.617 -3.637 -0.622 1.00 20.01 N ATOM 483 CA HIS A 34 12.533 -4.308 0.293 1.00 20.44 C ATOM 484 C HIS A 34 13.302 -3.294 1.134 1.00 44.54 C ATOM 485 O HIS A 34 13.630 -2.203 0.664 1.00 75.34 O ATOM 486 CB HIS A 34 13.511 -5.189 -0.485 1.00 33.31 C ATOM 487 CG HIS A 34 14.215 -6.200 0.367 1.00 2.31 C ATOM 488 ND1 HIS A 34 15.561 -6.476 0.249 1.00 31.51 N ATOM 489 CD2 HIS A 34 13.753 -7.000 1.356 1.00 62.41 C ATOM 490 CE1 HIS A 34 15.896 -7.405 1.127 1.00 12.12 C ATOM 491 NE2 HIS A 34 14.817 -7.740 1.812 1.00 50.43 N ATOM 0 H HIS A 34 11.842 -2.659 -0.802 1.00 20.01 H new ATOM 0 HA HIS A 34 11.944 -4.935 0.962 1.00 20.44 H new ATOM 0 HB2 HIS A 34 12.970 -5.707 -1.277 1.00 33.31 H new ATOM 0 HB3 HIS A 34 14.253 -4.554 -0.969 1.00 33.31 H new ATOM 0 HD2 HIS A 34 12.737 -7.048 1.719 1.00 62.41 H new ATOM 0 HE1 HIS A 34 16.884 -7.820 1.262 1.00 12.12 H new ATOM 0 HE2 HIS A 34 14.780 -8.435 2.558 1.00 50.43 H new ATOM 499 N CYS A 35 13.588 -3.659 2.379 1.00 12.40 N ATOM 500 CA CYS A 35 14.317 -2.781 3.286 1.00 43.43 C ATOM 501 C CYS A 35 15.806 -3.114 3.285 1.00 4.01 C ATOM 502 O CYS A 35 16.192 -4.280 3.365 1.00 22.53 O ATOM 503 CB CYS A 35 13.757 -2.899 4.705 1.00 65.43 C ATOM 504 SG CYS A 35 12.270 -1.891 5.004 1.00 2.10 S ATOM 0 H CYS A 35 13.326 -4.558 2.783 1.00 12.40 H new ATOM 0 HA CYS A 35 14.192 -1.756 2.938 1.00 43.43 H new ATOM 0 HB2 CYS A 35 13.521 -3.944 4.905 1.00 65.43 H new ATOM 0 HB3 CYS A 35 14.530 -2.606 5.415 1.00 65.43 H new ATOM 509 N TYR A 36 16.638 -2.082 3.194 1.00 32.04 N ATOM 510 CA TYR A 36 18.084 -2.265 3.181 1.00 3.31 C ATOM 511 C TYR A 36 18.729 -1.594 4.390 1.00 2.11 C ATOM 512 O TYR A 36 19.847 -1.931 4.776 1.00 44.43 O ATOM 513 CB TYR A 36 18.679 -1.697 1.891 1.00 22.33 C ATOM 514 CG TYR A 36 17.948 -2.136 0.643 1.00 70.22 C ATOM 515 CD1 TYR A 36 16.807 -1.471 0.212 1.00 70.02 C ATOM 516 CD2 TYR A 36 18.399 -3.216 -0.107 1.00 20.04 C ATOM 517 CE1 TYR A 36 16.135 -1.869 -0.928 1.00 24.33 C ATOM 518 CE2 TYR A 36 17.735 -3.620 -1.248 1.00 73.44 C ATOM 519 CZ TYR A 36 16.603 -2.944 -1.654 1.00 62.25 C ATOM 520 OH TYR A 36 15.938 -3.343 -2.791 1.00 71.11 O ATOM 0 H TYR A 36 16.335 -1.110 3.128 1.00 32.04 H new ATOM 0 HA TYR A 36 18.290 -3.334 3.229 1.00 3.31 H new ATOM 0 HB2 TYR A 36 18.668 -0.608 1.944 1.00 22.33 H new ATOM 0 HB3 TYR A 36 19.723 -2.002 1.817 1.00 22.33 H new ATOM 0 HD1 TYR A 36 16.439 -0.628 0.778 1.00 70.02 H new ATOM 0 HD2 TYR A 36 19.284 -3.748 0.208 1.00 20.04 H new ATOM 0 HE1 TYR A 36 15.249 -1.341 -1.248 1.00 24.33 H new ATOM 0 HE2 TYR A 36 18.100 -4.461 -1.820 1.00 73.44 H new ATOM 0 HH TYR A 36 16.397 -4.114 -3.185 1.00 71.11 H new