USER MOD reduce.3.24.130724 H: found=0, std=0, add=144, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 143 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 8 GLU CD :(NH2R) USER MOD Set 1.1: A 1 GLY N :NH3+ -175:sc= -0.0182 (180deg=-0.0255) USER MOD Set 1.2: A 9 TYR OH : rot 150:sc= 0.605 USER MOD Set 1.3: A 18 SER OG : rot -104:sc= 0.699 USER MOD Single : A 5 HIS : no HD1:sc= -0.0369 X(o=-0.037,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.944 0.080 0.564 1.00 63.40 N ATOM 2 CA GLY A 1 2.765 0.069 -0.647 1.00 22.31 C ATOM 3 C GLY A 1 3.553 -1.216 -0.749 1.00 32.32 C ATOM 4 O GLY A 1 3.462 -1.893 -1.761 1.00 21.20 O ATOM 0 H2 GLY A 1 1.348 0.932 0.572 1.00 63.40 H new ATOM 0 HA2 GLY A 1 2.128 0.181 -1.525 1.00 22.31 H new ATOM 0 HA3 GLY A 1 3.447 0.919 -0.637 1.00 22.31 H new ATOM 8 N GLY A 2 4.346 -1.563 0.290 1.00 72.40 N ATOM 9 CA GLY A 2 5.148 -2.784 0.232 1.00 43.13 C ATOM 10 C GLY A 2 4.297 -4.024 0.377 1.00 54.23 C ATOM 11 O GLY A 2 3.091 -3.935 0.214 1.00 32.32 O ATOM 0 H GLY A 2 4.440 -1.025 1.152 1.00 72.40 H new ATOM 0 HA2 GLY A 2 5.685 -2.821 -0.716 1.00 43.13 H new ATOM 0 HA3 GLY A 2 5.898 -2.764 1.023 1.00 43.13 H new ATOM 15 N ALA A 3 4.925 -5.187 0.679 1.00 44.24 N ATOM 16 CA ALA A 3 4.179 -6.433 0.869 1.00 62.34 C ATOM 17 C ALA A 3 4.213 -6.832 2.328 1.00 70.40 C ATOM 18 O ALA A 3 4.353 -8.008 2.625 1.00 73.24 O ATOM 19 CB ALA A 3 4.789 -7.526 -0.046 1.00 32.53 C ATOM 0 H ALA A 3 5.935 -5.277 0.793 1.00 44.24 H new ATOM 0 HA ALA A 3 3.133 -6.300 0.593 1.00 62.34 H new ATOM 0 HB1 ALA A 3 4.241 -8.459 0.087 1.00 32.53 H new ATOM 0 HB2 ALA A 3 4.720 -7.210 -1.087 1.00 32.53 H new ATOM 0 HB3 ALA A 3 5.836 -7.679 0.218 1.00 32.53 H new ATOM 25 N GLY A 4 4.087 -5.858 3.259 1.00 3.30 N ATOM 26 CA GLY A 4 4.129 -6.180 4.684 1.00 52.02 C ATOM 27 C GLY A 4 2.815 -6.733 5.203 1.00 22.31 C ATOM 28 O GLY A 4 2.155 -7.454 4.472 1.00 23.21 O ATOM 0 H GLY A 4 3.959 -4.869 3.046 1.00 3.30 H new ATOM 0 HA2 GLY A 4 4.920 -6.908 4.864 1.00 52.02 H new ATOM 0 HA3 GLY A 4 4.387 -5.283 5.247 1.00 52.02 H new ATOM 32 N HIS A 5 2.463 -6.423 6.479 1.00 34.20 N ATOM 33 CA HIS A 5 1.339 -7.044 7.172 1.00 53.55 C ATOM 34 C HIS A 5 0.253 -6.015 7.474 1.00 32.43 C ATOM 35 O HIS A 5 -0.904 -6.368 7.702 1.00 34.33 O ATOM 36 CB HIS A 5 1.811 -7.700 8.469 1.00 64.42 C ATOM 37 CG HIS A 5 2.541 -8.991 8.255 1.00 11.15 C ATOM 38 ND1 HIS A 5 3.725 -9.300 8.892 1.00 75.44 N ATOM 39 CD2 HIS A 5 2.247 -10.055 7.472 1.00 1.10 C ATOM 40 CE1 HIS A 5 4.128 -10.498 8.507 1.00 22.13 C ATOM 41 NE2 HIS A 5 3.249 -10.978 7.646 1.00 11.23 N ATOM 0 H HIS A 5 2.961 -5.734 7.042 1.00 34.20 H new ATOM 0 HA HIS A 5 0.919 -7.810 6.519 1.00 53.55 H new ATOM 0 HB2 HIS A 5 2.463 -7.007 9.001 1.00 64.42 H new ATOM 0 HB3 HIS A 5 0.948 -7.882 9.110 1.00 64.42 H new ATOM 0 HD2 HIS A 5 1.385 -10.159 6.830 1.00 1.10 H new ATOM 0 HE1 HIS A 5 5.024 -11.000 8.840 1.00 22.13 H new ATOM 0 HE2 HIS A 5 3.305 -11.886 7.185 1.00 11.23 H new ATOM 49 N VAL A 6 0.569 -4.692 7.543 1.00 50.04 N ATOM 50 CA VAL A 6 -0.401 -3.684 7.989 1.00 0.41 C ATOM 51 C VAL A 6 -0.753 -2.847 6.778 1.00 74.40 C ATOM 52 O VAL A 6 0.185 -2.516 6.069 1.00 65.11 O ATOM 53 CB VAL A 6 0.260 -2.813 9.102 1.00 60.30 C ATOM 54 CG1 VAL A 6 -0.689 -1.702 9.629 1.00 74.31 C ATOM 55 CG2 VAL A 6 0.734 -3.710 10.281 1.00 72.24 C ATOM 0 H VAL A 6 1.483 -4.313 7.295 1.00 50.04 H new ATOM 0 HA VAL A 6 -1.303 -4.134 8.403 1.00 0.41 H new ATOM 0 HB VAL A 6 1.120 -2.319 8.650 1.00 60.30 H new ATOM 0 HG11 VAL A 6 -0.180 -1.125 10.401 1.00 74.31 H new ATOM 0 HG12 VAL A 6 -0.968 -1.042 8.808 1.00 74.31 H new ATOM 0 HG13 VAL A 6 -1.586 -2.158 10.048 1.00 74.31 H new ATOM 0 HG21 VAL A 6 1.193 -3.088 11.050 1.00 72.24 H new ATOM 0 HG22 VAL A 6 -0.121 -4.237 10.704 1.00 72.24 H new ATOM 0 HG23 VAL A 6 1.463 -4.434 9.917 1.00 72.24 H new ATOM 65 N PRO A 7 -2.020 -2.478 6.458 1.00 53.40 N ATOM 66 CA PRO A 7 -2.268 -1.774 5.209 1.00 23.41 C ATOM 67 C PRO A 7 -1.724 -0.366 5.211 1.00 31.14 C ATOM 68 O PRO A 7 -1.625 0.228 6.272 1.00 43.20 O ATOM 69 CB PRO A 7 -3.807 -1.838 5.134 1.00 44.11 C ATOM 70 CG PRO A 7 -4.235 -1.897 6.616 1.00 34.41 C ATOM 71 CD PRO A 7 -3.182 -2.826 7.263 1.00 35.31 C ATOM 0 HA PRO A 7 -1.769 -2.209 4.343 1.00 23.41 H new ATOM 0 HB2 PRO A 7 -4.221 -0.965 4.631 1.00 44.11 H new ATOM 0 HB3 PRO A 7 -4.146 -2.715 4.582 1.00 44.11 H new ATOM 0 HG2 PRO A 7 -4.232 -0.908 7.074 1.00 34.41 H new ATOM 0 HG3 PRO A 7 -5.243 -2.296 6.726 1.00 34.41 H new ATOM 0 HD2 PRO A 7 -3.034 -2.617 8.322 1.00 35.31 H new ATOM 0 HD3 PRO A 7 -3.447 -3.880 7.180 1.00 35.31 H new ATOM 79 N GLU A 8 -1.366 0.165 4.016 1.00 52.31 N ATOM 80 CA GLU A 8 -0.852 1.532 3.917 1.00 5.23 C ATOM 81 C GLU A 8 -2.006 2.507 3.851 1.00 52.10 C ATOM 82 O GLU A 8 -1.932 3.545 4.490 1.00 73.11 O ATOM 83 CB GLU A 8 0.056 1.687 2.662 1.00 42.44 C ATOM 84 CG GLU A 8 1.361 0.865 2.831 1.00 3.12 C ATOM 85 CD GLU A 8 2.234 0.904 1.600 1.00 13.54 C ATOM 86 OE1 GLU A 8 3.177 1.681 1.590 1.00 51.42 O ATOM 0 H GLU A 8 -1.426 -0.332 3.127 1.00 52.31 H new ATOM 0 HA GLU A 8 -0.252 1.746 4.801 1.00 5.23 H new ATOM 0 HB2 GLU A 8 -0.480 1.351 1.774 1.00 42.44 H new ATOM 0 HB3 GLU A 8 0.299 2.739 2.509 1.00 42.44 H new ATOM 0 HG2 GLU A 8 1.922 1.251 3.682 1.00 3.12 H new ATOM 0 HG3 GLU A 8 1.107 -0.170 3.060 1.00 3.12 H new ATOM 93 N TYR A 9 -3.075 2.193 3.085 1.00 12.40 N ATOM 94 CA TYR A 9 -4.209 3.110 2.954 1.00 35.43 C ATOM 95 C TYR A 9 -5.482 2.311 2.821 1.00 12.23 C ATOM 96 O TYR A 9 -5.381 1.101 2.695 1.00 1.14 O ATOM 97 CB TYR A 9 -3.978 3.995 1.701 1.00 54.15 C ATOM 98 CG TYR A 9 -3.583 3.110 0.510 1.00 43.43 C ATOM 99 CD1 TYR A 9 -4.553 2.394 -0.201 1.00 33.21 C ATOM 100 CD2 TYR A 9 -2.241 3.004 0.128 1.00 52.14 C ATOM 101 CE1 TYR A 9 -4.182 1.545 -1.249 1.00 45.34 C ATOM 102 CE2 TYR A 9 -1.871 2.172 -0.931 1.00 61.32 C ATOM 103 CZ TYR A 9 -2.836 1.434 -1.622 1.00 51.45 C ATOM 104 OH TYR A 9 -2.438 0.601 -2.672 1.00 22.15 O ATOM 0 H TYR A 9 -3.168 1.324 2.559 1.00 12.40 H new ATOM 0 HA TYR A 9 -4.296 3.748 3.833 1.00 35.43 H new ATOM 0 HB2 TYR A 9 -4.884 4.554 1.467 1.00 54.15 H new ATOM 0 HB3 TYR A 9 -3.194 4.726 1.899 1.00 54.15 H new ATOM 0 HD1 TYR A 9 -5.595 2.498 0.061 1.00 33.21 H new ATOM 0 HD2 TYR A 9 -1.487 3.569 0.655 1.00 52.14 H new ATOM 0 HE1 TYR A 9 -4.935 0.974 -1.772 1.00 45.34 H new ATOM 0 HE2 TYR A 9 -0.832 2.098 -1.218 1.00 61.32 H new ATOM 0 HH TYR A 9 -1.638 0.972 -3.099 1.00 22.15 H new ATOM 114 N PHE A 10 -6.669 2.968 2.846 1.00 54.31 N ATOM 115 CA PHE A 10 -7.933 2.250 2.701 1.00 35.02 C ATOM 116 C PHE A 10 -8.778 2.870 1.608 1.00 44.44 C ATOM 117 O PHE A 10 -8.754 4.083 1.478 1.00 1.44 O ATOM 118 CB PHE A 10 -8.742 2.287 4.018 1.00 33.44 C ATOM 119 CG PHE A 10 -8.027 1.470 5.101 1.00 73.35 C ATOM 120 CD1 PHE A 10 -7.080 2.072 5.936 1.00 14.52 C ATOM 121 CD2 PHE A 10 -8.326 0.113 5.267 1.00 72.54 C ATOM 122 CE1 PHE A 10 -6.522 1.354 6.998 1.00 71.13 C ATOM 123 CE2 PHE A 10 -7.772 -0.607 6.329 1.00 55.44 C ATOM 124 CZ PHE A 10 -6.903 0.028 7.220 1.00 41.40 C ATOM 0 H PHE A 10 -6.764 3.977 2.964 1.00 54.31 H new ATOM 0 HA PHE A 10 -7.692 1.218 2.445 1.00 35.02 H new ATOM 0 HB2 PHE A 10 -8.863 3.318 4.350 1.00 33.44 H new ATOM 0 HB3 PHE A 10 -9.742 1.887 3.851 1.00 33.44 H new ATOM 0 HD1 PHE A 10 -6.779 3.094 5.760 1.00 14.52 H new ATOM 0 HD2 PHE A 10 -8.988 -0.380 4.571 1.00 72.54 H new ATOM 0 HE1 PHE A 10 -5.797 1.824 7.646 1.00 71.13 H new ATOM 0 HE2 PHE A 10 -8.015 -1.651 6.461 1.00 55.44 H new ATOM 0 HZ PHE A 10 -6.526 -0.506 8.080 1.00 41.40 H new ATOM 134 N VAL A 11 -9.525 2.036 0.840 1.00 34.21 N ATOM 135 CA VAL A 11 -10.424 2.517 -0.203 1.00 24.12 C ATOM 136 C VAL A 11 -11.880 2.419 0.238 1.00 62.44 C ATOM 137 O VAL A 11 -12.200 1.738 1.212 1.00 25.23 O ATOM 138 CB VAL A 11 -10.240 1.725 -1.511 1.00 62.10 C ATOM 139 CG1 VAL A 11 -11.044 2.358 -2.636 1.00 74.21 C ATOM 140 CG2 VAL A 11 -8.766 1.641 -1.880 1.00 54.10 C ATOM 0 H VAL A 11 -9.511 1.021 0.937 1.00 34.21 H new ATOM 0 HA VAL A 11 -10.172 3.562 -0.381 1.00 24.12 H new ATOM 0 HB VAL A 11 -10.611 0.712 -1.357 1.00 62.10 H new ATOM 0 HG11 VAL A 11 -10.902 1.785 -3.552 1.00 74.21 H new ATOM 0 HG12 VAL A 11 -12.101 2.361 -2.371 1.00 74.21 H new ATOM 0 HG13 VAL A 11 -10.706 3.382 -2.793 1.00 74.21 H new ATOM 0 HG21 VAL A 11 -8.654 1.078 -2.807 1.00 54.10 H new ATOM 0 HG22 VAL A 11 -8.367 2.646 -2.016 1.00 54.10 H new ATOM 0 HG23 VAL A 11 -8.219 1.138 -1.082 1.00 54.10 H new ATOM 150 N ARG A 12 -12.759 3.103 -0.487 1.00 61.53 N ATOM 151 CA ARG A 12 -14.182 3.093 -0.171 1.00 71.01 C ATOM 152 C ARG A 12 -14.832 1.790 -0.628 1.00 2.11 C ATOM 153 O ARG A 12 -16.031 1.744 -0.898 1.00 32.12 O ATOM 154 CB ARG A 12 -14.881 4.283 -0.831 1.00 70.24 C ATOM 155 CG ARG A 12 -14.265 5.626 -0.474 1.00 73.23 C ATOM 156 CD ARG A 12 -14.894 6.757 -1.273 1.00 62.22 C ATOM 157 NE ARG A 12 -15.886 7.492 -0.494 1.00 35.42 N ATOM 158 CZ ARG A 12 -15.575 8.358 0.464 1.00 63.13 C ATOM 159 NH1 ARG A 12 -14.304 8.597 0.758 1.00 32.21 N ATOM 160 NH2 ARG A 12 -16.535 8.988 1.129 1.00 62.43 N ATOM 0 H ARG A 12 -12.511 3.671 -1.297 1.00 61.53 H new ATOM 0 HA ARG A 12 -14.289 3.172 0.911 1.00 71.01 H new ATOM 0 HB2 ARG A 12 -14.852 4.156 -1.913 1.00 70.24 H new ATOM 0 HB3 ARG A 12 -15.931 4.285 -0.538 1.00 70.24 H new ATOM 0 HG2 ARG A 12 -14.395 5.816 0.591 1.00 73.23 H new ATOM 0 HG3 ARG A 12 -13.192 5.598 -0.664 1.00 73.23 H new ATOM 0 HD2 ARG A 12 -14.115 7.442 -1.606 1.00 62.22 H new ATOM 0 HD3 ARG A 12 -15.365 6.350 -2.168 1.00 62.22 H new ATOM 0 HE ARG A 12 -16.873 7.332 -0.697 1.00 35.42 H new ATOM 0 HH11 ARG A 12 -13.563 8.115 0.248 1.00 32.21 H new ATOM 0 HH12 ARG A 12 -14.067 9.262 1.494 1.00 32.21 H new ATOM 0 HH21 ARG A 12 -17.514 8.808 0.905 1.00 62.43 H new ATOM 0 HH22 ARG A 12 -16.294 9.653 1.864 1.00 62.43 H new ATOM 174 N GLY A 13 -14.030 0.733 -0.713 1.00 31.45 N ATOM 175 CA GLY A 13 -14.544 -0.556 -1.138 1.00 34.15 C ATOM 176 C GLY A 13 -14.740 -1.513 0.022 1.00 54.04 C ATOM 177 O GLY A 13 -15.566 -1.271 0.902 1.00 20.13 O ATOM 0 H GLY A 13 -13.034 0.746 -0.495 1.00 31.45 H new ATOM 0 HA2 GLY A 13 -15.495 -0.413 -1.652 1.00 34.15 H new ATOM 0 HA3 GLY A 13 -13.856 -0.999 -1.858 1.00 34.15 H new ATOM 181 N ASP A 14 -13.981 -2.603 0.021 1.00 34.24 N ATOM 182 CA ASP A 14 -14.076 -3.601 1.081 1.00 42.21 C ATOM 183 C ASP A 14 -12.767 -3.692 1.859 1.00 31.33 C ATOM 184 O ASP A 14 -12.662 -3.189 2.978 1.00 24.31 O ATOM 185 CB ASP A 14 -14.431 -4.968 0.493 1.00 1.44 C ATOM 186 CG ASP A 14 -14.447 -6.062 1.542 1.00 20.14 C ATOM 187 OD1 ASP A 14 -14.951 -5.809 2.657 1.00 74.13 O ATOM 188 OD2 ASP A 14 -13.956 -7.172 1.249 1.00 50.13 O ATOM 0 H ASP A 14 -13.294 -2.818 -0.701 1.00 34.24 H new ATOM 0 HA ASP A 14 -14.865 -3.294 1.767 1.00 42.21 H new ATOM 0 HB2 ASP A 14 -15.409 -4.912 0.015 1.00 1.44 H new ATOM 0 HB3 ASP A 14 -13.711 -5.224 -0.284 1.00 1.44 H new ATOM 193 N PHE A 15 -11.772 -4.339 1.260 1.00 12.54 N ATOM 194 CA PHE A 15 -10.471 -4.498 1.898 1.00 24.12 C ATOM 195 C PHE A 15 -9.389 -3.753 1.121 1.00 71.41 C ATOM 196 O PHE A 15 -9.554 -3.414 -0.051 1.00 43.10 O ATOM 197 CB PHE A 15 -10.109 -5.981 2.004 1.00 71.12 C ATOM 198 CG PHE A 15 -10.822 -6.694 3.117 1.00 30.10 C ATOM 199 CD1 PHE A 15 -10.753 -6.220 4.417 1.00 31.12 C ATOM 200 CD2 PHE A 15 -11.562 -7.838 2.863 1.00 4.02 C ATOM 201 CE1 PHE A 15 -11.408 -6.875 5.443 1.00 4.14 C ATOM 202 CE2 PHE A 15 -12.219 -8.497 3.885 1.00 4.24 C ATOM 203 CZ PHE A 15 -12.142 -8.014 5.177 1.00 12.10 C ATOM 0 H PHE A 15 -11.842 -4.761 0.334 1.00 12.54 H new ATOM 0 HA PHE A 15 -10.532 -4.073 2.900 1.00 24.12 H new ATOM 0 HB2 PHE A 15 -10.343 -6.472 1.060 1.00 71.12 H new ATOM 0 HB3 PHE A 15 -9.033 -6.074 2.154 1.00 71.12 H new ATOM 0 HD1 PHE A 15 -10.181 -5.329 4.631 1.00 31.12 H new ATOM 0 HD2 PHE A 15 -11.626 -8.219 1.854 1.00 4.02 H new ATOM 0 HE1 PHE A 15 -11.346 -6.496 6.452 1.00 4.14 H new ATOM 0 HE2 PHE A 15 -12.792 -9.388 3.674 1.00 4.24 H new ATOM 0 HZ PHE A 15 -12.655 -8.526 5.978 1.00 12.10 H new ATOM 213 N PRO A 16 -8.247 -3.367 1.763 1.00 33.32 N ATOM 214 CA PRO A 16 -7.219 -2.614 1.051 1.00 60.34 C ATOM 215 C PRO A 16 -6.393 -3.533 0.184 1.00 21.23 C ATOM 216 O PRO A 16 -6.662 -4.724 0.168 1.00 65.43 O ATOM 217 CB PRO A 16 -6.423 -2.022 2.241 1.00 73.34 C ATOM 218 CG PRO A 16 -6.577 -3.089 3.344 1.00 32.12 C ATOM 219 CD PRO A 16 -8.041 -3.550 3.197 1.00 11.43 C ATOM 0 HA PRO A 16 -7.583 -1.857 0.356 1.00 60.34 H new ATOM 0 HB2 PRO A 16 -5.377 -1.860 1.983 1.00 73.34 H new ATOM 0 HB3 PRO A 16 -6.827 -1.059 2.555 1.00 73.34 H new ATOM 0 HG2 PRO A 16 -5.880 -3.915 3.203 1.00 32.12 H new ATOM 0 HG3 PRO A 16 -6.384 -2.674 4.333 1.00 32.12 H new ATOM 0 HD2 PRO A 16 -8.180 -4.586 3.505 1.00 11.43 H new ATOM 0 HD3 PRO A 16 -8.726 -2.946 3.793 1.00 11.43 H new ATOM 227 N ILE A 17 -5.403 -2.977 -0.556 1.00 70.25 N ATOM 228 CA ILE A 17 -4.671 -3.755 -1.559 1.00 13.05 C ATOM 229 C ILE A 17 -3.272 -4.086 -1.084 1.00 31.30 C ATOM 230 O ILE A 17 -2.946 -5.261 -1.010 1.00 64.12 O ATOM 231 CB ILE A 17 -4.635 -2.970 -2.908 1.00 55.14 C ATOM 232 CG1 ILE A 17 -6.088 -2.667 -3.390 1.00 21.41 C ATOM 233 CG2 ILE A 17 -3.816 -3.750 -3.978 1.00 71.52 C ATOM 234 CD1 ILE A 17 -6.155 -1.721 -4.620 1.00 60.14 C ATOM 0 H ILE A 17 -5.103 -2.006 -0.472 1.00 70.25 H new ATOM 0 HA ILE A 17 -5.190 -4.701 -1.715 1.00 13.05 H new ATOM 0 HB ILE A 17 -4.131 -2.016 -2.752 1.00 55.14 H new ATOM 0 HG12 ILE A 17 -6.582 -3.606 -3.638 1.00 21.41 H new ATOM 0 HG13 ILE A 17 -6.648 -2.220 -2.568 1.00 21.41 H new ATOM 0 HG21 ILE A 17 -3.804 -3.185 -4.910 1.00 71.52 H new ATOM 0 HG22 ILE A 17 -2.794 -3.889 -3.624 1.00 71.52 H new ATOM 0 HG23 ILE A 17 -4.276 -4.723 -4.150 1.00 71.52 H new ATOM 0 HD11 ILE A 17 -7.196 -1.557 -4.897 1.00 60.14 H new ATOM 0 HD12 ILE A 17 -5.691 -0.767 -4.371 1.00 60.14 H new ATOM 0 HD13 ILE A 17 -5.624 -2.175 -5.457 1.00 60.14 H new ATOM 246 N SER A 18 -2.425 -3.072 -0.791 1.00 12.25 N ATOM 247 CA SER A 18 -1.007 -3.315 -0.518 1.00 23.14 C ATOM 248 C SER A 18 -0.725 -3.118 0.950 1.00 74.34 C ATOM 249 O SER A 18 -1.651 -2.769 1.665 1.00 51.20 O ATOM 250 CB SER A 18 -0.220 -2.316 -1.402 1.00 22.32 C ATOM 251 OG SER A 18 -0.666 -0.992 -1.069 1.00 33.30 O ATOM 0 H SER A 18 -2.704 -2.092 -0.740 1.00 12.25 H new ATOM 0 HA SER A 18 -0.710 -4.337 -0.753 1.00 23.14 H new ATOM 0 HB2 SER A 18 0.852 -2.414 -1.228 1.00 22.32 H new ATOM 0 HB3 SER A 18 -0.392 -2.523 -2.458 1.00 22.32 H new ATOM 0 HG SER A 18 -1.262 -0.661 -1.773 1.00 33.30 H new ATOM 257 N PHE A 19 0.529 -3.354 1.416 1.00 42.42 N ATOM 258 CA PHE A 19 0.805 -3.325 2.852 1.00 20.22 C ATOM 259 C PHE A 19 2.108 -2.628 3.169 1.00 22.43 C ATOM 260 O PHE A 19 2.752 -2.145 2.254 1.00 63.14 O ATOM 261 CB PHE A 19 0.691 -4.772 3.397 1.00 60.42 C ATOM 262 CG PHE A 19 -0.493 -5.498 2.743 1.00 23.05 C ATOM 263 CD1 PHE A 19 -1.786 -5.374 3.263 1.00 63.51 C ATOM 264 CD2 PHE A 19 -0.285 -6.291 1.608 1.00 53.22 C ATOM 265 CE1 PHE A 19 -2.864 -5.992 2.624 1.00 72.03 C ATOM 266 CE2 PHE A 19 -1.357 -6.934 0.984 1.00 40.14 C ATOM 267 CZ PHE A 19 -2.651 -6.778 1.488 1.00 71.25 C ATOM 0 H PHE A 19 1.336 -3.560 0.827 1.00 42.42 H new ATOM 0 HA PHE A 19 0.064 -2.717 3.371 1.00 20.22 H new ATOM 0 HB2 PHE A 19 1.614 -5.316 3.198 1.00 60.42 H new ATOM 0 HB3 PHE A 19 0.560 -4.751 4.479 1.00 60.42 H new ATOM 0 HD1 PHE A 19 -1.951 -4.798 4.162 1.00 63.51 H new ATOM 0 HD2 PHE A 19 0.713 -6.407 1.211 1.00 53.22 H new ATOM 0 HE1 PHE A 19 -3.865 -5.862 3.009 1.00 72.03 H new ATOM 0 HE2 PHE A 19 -1.186 -7.550 0.114 1.00 40.14 H new ATOM 0 HZ PHE A 19 -3.484 -7.263 1.001 1.00 71.25 H new ATOM 277 N TYR A 20 2.483 -2.521 4.464 1.00 3.53 N ATOM 278 CA TYR A 20 3.595 -1.647 4.851 1.00 42.30 C ATOM 279 C TYR A 20 4.909 -2.207 4.354 1.00 11.14 C ATOM 280 O TYR A 20 4.909 -3.263 3.742 1.00 11.42 O ATOM 281 CB TYR A 20 3.616 -1.405 6.394 1.00 33.03 C ATOM 282 CG TYR A 20 3.959 0.048 6.763 1.00 4.31 C ATOM 283 CD1 TYR A 20 3.021 1.054 6.504 1.00 43.31 C ATOM 284 CD2 TYR A 20 5.175 0.390 7.362 1.00 24.45 C ATOM 285 CE1 TYR A 20 3.323 2.391 6.773 1.00 55.32 C ATOM 286 CE2 TYR A 20 5.474 1.727 7.645 1.00 44.42 C ATOM 287 CZ TYR A 20 4.551 2.736 7.341 1.00 55.31 C ATOM 288 OH TYR A 20 4.831 4.083 7.595 1.00 2.15 O ATOM 0 H TYR A 20 2.040 -3.019 5.236 1.00 3.53 H new ATOM 0 HA TYR A 20 3.447 -0.676 4.378 1.00 42.30 H new ATOM 0 HB2 TYR A 20 2.642 -1.661 6.811 1.00 33.03 H new ATOM 0 HB3 TYR A 20 4.345 -2.074 6.852 1.00 33.03 H new ATOM 0 HD1 TYR A 20 2.057 0.795 6.093 1.00 43.31 H new ATOM 0 HD2 TYR A 20 5.888 -0.383 7.608 1.00 24.45 H new ATOM 0 HE1 TYR A 20 2.603 3.162 6.540 1.00 55.32 H new ATOM 0 HE2 TYR A 20 6.420 1.982 8.100 1.00 44.42 H new ATOM 0 HH TYR A 20 5.723 4.162 7.992 1.00 2.15 H new ATOM 298 N GLY A 21 6.047 -1.518 4.605 1.00 55.44 N ATOM 299 CA GLY A 21 7.344 -2.052 4.197 1.00 62.15 C ATOM 300 C GLY A 21 7.635 -1.658 2.774 1.00 0.00 C ATOM 301 O GLY A 21 7.069 -0.631 2.312 1.00 0.00 O ATOM 302 OXT GLY A 21 8.439 -2.362 2.105 1.00 0.00 O ATOM 0 H GLY A 21 6.083 -0.614 5.077 1.00 55.44 H new ATOM 0 HA2 GLY A 21 8.126 -1.674 4.855 1.00 62.15 H new ATOM 0 HA3 GLY A 21 7.346 -3.138 4.291 1.00 62.15 H new TER 306 GLY A 21