USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 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 Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot -16:sc= -1.66! USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 1 1.183 0.855 -0.364 1.00 32.23 N ATOM 2 CA PRO A 1 1.955 0.761 -1.606 1.00 72.44 C ATOM 3 C PRO A 1 1.872 -0.626 -2.236 1.00 43.44 C ATOM 4 O PRO A 1 1.256 -1.535 -1.681 1.00 73.13 O ATOM 5 CB PRO A 1 3.387 1.060 -1.158 1.00 23.35 C ATOM 6 CG PRO A 1 3.420 0.679 0.282 1.00 24.24 C ATOM 7 CD PRO A 1 2.049 0.977 0.821 1.00 34.22 C ATOM 0 H2 PRO A 1 0.593 0.028 -0.269 1.00 32.23 H new ATOM 0 H3 PRO A 1 0.560 1.661 -0.413 1.00 32.23 H new ATOM 0 HA PRO A 1 1.582 1.443 -2.370 1.00 72.44 H new ATOM 0 HB2 PRO A 1 4.111 0.486 -1.736 1.00 23.35 H new ATOM 0 HB3 PRO A 1 3.633 2.113 -1.295 1.00 23.35 H new ATOM 0 HG2 PRO A 1 3.665 -0.376 0.401 1.00 24.24 H new ATOM 0 HG3 PRO A 1 4.182 1.245 0.818 1.00 24.24 H new ATOM 0 HD2 PRO A 1 1.763 0.273 1.602 1.00 34.22 H new ATOM 0 HD3 PRO A 1 1.996 1.975 1.256 1.00 34.22 H new ATOM 15 N VAL A 2 2.498 -0.780 -3.399 1.00 30.41 N ATOM 16 CA VAL A 2 2.497 -2.057 -4.104 1.00 14.32 C ATOM 17 C VAL A 2 1.091 -2.430 -4.562 1.00 43.33 C ATOM 18 O VAL A 2 0.833 -3.572 -4.941 1.00 61.40 O ATOM 19 CB VAL A 2 3.053 -3.188 -3.218 1.00 51.53 C ATOM 20 CG1 VAL A 2 3.435 -4.391 -4.066 1.00 72.22 C ATOM 21 CG2 VAL A 2 4.244 -2.694 -2.411 1.00 21.31 C ATOM 0 H VAL A 2 3.012 -0.037 -3.873 1.00 30.41 H new ATOM 0 HA VAL A 2 3.141 -1.938 -4.975 1.00 14.32 H new ATOM 0 HB VAL A 2 2.274 -3.498 -2.521 1.00 51.53 H new ATOM 0 HG11 VAL A 2 3.826 -5.180 -3.423 1.00 72.22 H new ATOM 0 HG12 VAL A 2 2.555 -4.757 -4.596 1.00 72.22 H new ATOM 0 HG13 VAL A 2 4.198 -4.100 -4.788 1.00 72.22 H new ATOM 0 HG21 VAL A 2 4.625 -3.505 -1.791 1.00 21.31 H new ATOM 0 HG22 VAL A 2 5.028 -2.357 -3.089 1.00 21.31 H new ATOM 0 HG23 VAL A 2 3.934 -1.865 -1.775 1.00 21.31 H new ATOM 31 N PHE A 3 0.186 -1.458 -4.526 1.00 54.01 N ATOM 32 CA PHE A 3 -1.195 -1.684 -4.938 1.00 0.13 C ATOM 33 C PHE A 3 -1.439 -1.144 -6.344 1.00 3.22 C ATOM 34 O PHE A 3 -2.342 -1.597 -7.047 1.00 43.23 O ATOM 35 CB PHE A 3 -2.159 -1.022 -3.951 1.00 4.33 C ATOM 36 CG PHE A 3 -2.942 -2.004 -3.127 1.00 43.31 C ATOM 37 CD1 PHE A 3 -2.294 -2.903 -2.295 1.00 44.43 C ATOM 38 CD2 PHE A 3 -4.326 -2.028 -3.184 1.00 42.51 C ATOM 39 CE1 PHE A 3 -3.012 -3.808 -1.537 1.00 41.31 C ATOM 40 CE2 PHE A 3 -5.050 -2.930 -2.428 1.00 24.22 C ATOM 41 CZ PHE A 3 -4.392 -3.821 -1.602 1.00 45.34 C ATOM 0 H PHE A 3 0.383 -0.507 -4.216 1.00 54.01 H new ATOM 0 HA PHE A 3 -1.374 -2.759 -4.945 1.00 0.13 H new ATOM 0 HB2 PHE A 3 -1.593 -0.370 -3.285 1.00 4.33 H new ATOM 0 HB3 PHE A 3 -2.853 -0.388 -4.503 1.00 4.33 H new ATOM 0 HD1 PHE A 3 -1.216 -2.896 -2.238 1.00 44.43 H new ATOM 0 HD2 PHE A 3 -4.845 -1.333 -3.827 1.00 42.51 H new ATOM 0 HE1 PHE A 3 -2.495 -4.505 -0.894 1.00 41.31 H new ATOM 0 HE2 PHE A 3 -6.129 -2.939 -2.483 1.00 24.22 H new ATOM 0 HZ PHE A 3 -4.955 -4.526 -1.009 1.00 45.34 H new ATOM 51 N VAL A 4 -0.627 -0.172 -6.747 1.00 4.41 N ATOM 52 CA VAL A 4 -0.752 0.431 -8.069 1.00 35.14 C ATOM 53 C VAL A 4 0.180 -0.242 -9.070 1.00 54.42 C ATOM 54 O VAL A 4 -0.185 -0.456 -10.226 1.00 72.21 O ATOM 55 CB VAL A 4 -0.444 1.939 -8.029 1.00 42.45 C ATOM 56 CG1 VAL A 4 -0.760 2.584 -9.370 1.00 43.24 C ATOM 57 CG2 VAL A 4 -1.221 2.613 -6.908 1.00 62.14 C ATOM 0 H VAL A 4 0.125 0.215 -6.177 1.00 4.41 H new ATOM 0 HA VAL A 4 -1.785 0.288 -8.386 1.00 35.14 H new ATOM 0 HB VAL A 4 0.620 2.069 -7.831 1.00 42.45 H new ATOM 0 HG11 VAL A 4 -0.536 3.650 -9.323 1.00 43.24 H new ATOM 0 HG12 VAL A 4 -0.154 2.120 -10.149 1.00 43.24 H new ATOM 0 HG13 VAL A 4 -1.816 2.445 -9.601 1.00 43.24 H new ATOM 0 HG21 VAL A 4 -0.991 3.678 -6.895 1.00 62.14 H new ATOM 0 HG22 VAL A 4 -2.290 2.475 -7.072 1.00 62.14 H new ATOM 0 HG23 VAL A 4 -0.940 2.169 -5.953 1.00 62.14 H new ATOM 67 N SER A 5 1.385 -0.573 -8.618 1.00 40.25 N ATOM 68 CA SER A 5 2.372 -1.219 -9.476 1.00 52.41 C ATOM 69 C SER A 5 1.911 -2.617 -9.877 1.00 40.42 C ATOM 70 O SER A 5 2.261 -3.115 -10.947 1.00 22.20 O ATOM 71 CB SER A 5 3.723 -1.300 -8.763 1.00 41.42 C ATOM 72 OG SER A 5 4.441 -0.085 -8.891 1.00 51.43 O ATOM 0 H SER A 5 1.702 -0.405 -7.663 1.00 40.25 H new ATOM 0 HA SER A 5 2.481 -0.618 -10.379 1.00 52.41 H new ATOM 0 HB2 SER A 5 3.568 -1.525 -7.708 1.00 41.42 H new ATOM 0 HB3 SER A 5 4.310 -2.118 -9.180 1.00 41.42 H new ATOM 0 HG SER A 5 5.300 -0.162 -8.425 1.00 51.43 H new ATOM 78 N VAL A 6 1.123 -3.245 -9.010 1.00 52.54 N ATOM 79 CA VAL A 6 0.612 -4.585 -9.273 1.00 41.42 C ATOM 80 C VAL A 6 -0.633 -4.536 -10.151 1.00 53.21 C ATOM 81 O VAL A 6 -0.980 -5.517 -10.810 1.00 13.45 O ATOM 82 CB VAL A 6 0.276 -5.324 -7.964 1.00 54.44 C ATOM 83 CG1 VAL A 6 -0.284 -6.707 -8.261 1.00 2.24 C ATOM 84 CG2 VAL A 6 1.505 -5.416 -7.074 1.00 25.40 C ATOM 0 H VAL A 6 0.825 -2.847 -8.119 1.00 52.54 H new ATOM 0 HA VAL A 6 1.400 -5.128 -9.796 1.00 41.42 H new ATOM 0 HB VAL A 6 -0.487 -4.756 -7.431 1.00 54.44 H new ATOM 0 HG11 VAL A 6 -0.516 -7.215 -7.325 1.00 2.24 H new ATOM 0 HG12 VAL A 6 -1.192 -6.612 -8.856 1.00 2.24 H new ATOM 0 HG13 VAL A 6 0.454 -7.287 -8.815 1.00 2.24 H new ATOM 0 HG21 VAL A 6 1.249 -5.941 -6.154 1.00 25.40 H new ATOM 0 HG22 VAL A 6 2.292 -5.960 -7.596 1.00 25.40 H new ATOM 0 HG23 VAL A 6 1.856 -4.412 -6.834 1.00 25.40 H new ATOM 94 N TYR A 7 -1.302 -3.388 -10.156 1.00 61.03 N ATOM 95 CA TYR A 7 -2.511 -3.211 -10.952 1.00 63.22 C ATOM 96 C TYR A 7 -2.182 -2.615 -12.317 1.00 42.42 C ATOM 97 O TYR A 7 -2.924 -2.798 -13.283 1.00 42.53 O ATOM 98 CB TYR A 7 -3.504 -2.311 -10.216 1.00 33.23 C ATOM 99 CG TYR A 7 -4.641 -3.068 -9.566 1.00 64.02 C ATOM 100 CD1 TYR A 7 -4.394 -4.050 -8.615 1.00 4.23 C ATOM 101 CD2 TYR A 7 -5.962 -2.800 -9.903 1.00 62.44 C ATOM 102 CE1 TYR A 7 -5.429 -4.744 -8.019 1.00 62.24 C ATOM 103 CE2 TYR A 7 -7.003 -3.489 -9.312 1.00 55.21 C ATOM 104 CZ TYR A 7 -6.732 -4.460 -8.371 1.00 41.02 C ATOM 105 OH TYR A 7 -7.766 -5.148 -7.779 1.00 61.54 O ATOM 0 H TYR A 7 -1.027 -2.566 -9.618 1.00 61.03 H new ATOM 0 HA TYR A 7 -2.963 -4.191 -11.103 1.00 63.22 H new ATOM 0 HB2 TYR A 7 -2.971 -1.745 -9.452 1.00 33.23 H new ATOM 0 HB3 TYR A 7 -3.916 -1.587 -10.919 1.00 33.23 H new ATOM 0 HD1 TYR A 7 -3.375 -4.275 -8.337 1.00 4.23 H new ATOM 0 HD2 TYR A 7 -6.178 -2.040 -10.639 1.00 62.44 H new ATOM 0 HE1 TYR A 7 -5.219 -5.505 -7.282 1.00 62.24 H new ATOM 0 HE2 TYR A 7 -8.024 -3.268 -9.585 1.00 55.21 H new ATOM 0 HH TYR A 7 -8.620 -4.827 -8.137 1.00 61.54 H new ATOM 115 N LEU A 8 -1.064 -1.901 -12.389 1.00 40.45 N ATOM 116 CA LEU A 8 -0.634 -1.276 -13.636 1.00 30.30 C ATOM 117 C LEU A 8 0.342 -2.176 -14.387 1.00 60.12 C ATOM 118 O LEU A 8 0.706 -1.897 -15.529 1.00 1.24 O ATOM 119 CB LEU A 8 0.018 0.078 -13.353 1.00 11.14 C ATOM 120 CG LEU A 8 -0.928 1.278 -13.288 1.00 21.10 C ATOM 121 CD1 LEU A 8 -1.433 1.635 -14.677 1.00 42.03 C ATOM 122 CD2 LEU A 8 -2.093 0.989 -12.353 1.00 72.50 C ATOM 0 H LEU A 8 -0.439 -1.740 -11.599 1.00 40.45 H new ATOM 0 HA LEU A 8 -1.515 -1.124 -14.260 1.00 30.30 H new ATOM 0 HB2 LEU A 8 0.553 0.010 -12.405 1.00 11.14 H new ATOM 0 HB3 LEU A 8 0.762 0.269 -14.126 1.00 11.14 H new ATOM 0 HG LEU A 8 -0.375 2.131 -12.894 1.00 21.10 H new ATOM 0 HD11 LEU A 8 -2.105 2.491 -14.611 1.00 42.03 H new ATOM 0 HD12 LEU A 8 -0.588 1.885 -15.318 1.00 42.03 H new ATOM 0 HD13 LEU A 8 -1.969 0.785 -15.099 1.00 42.03 H new ATOM 0 HD21 LEU A 8 -2.756 1.854 -12.319 1.00 72.50 H new ATOM 0 HD22 LEU A 8 -2.645 0.123 -12.717 1.00 72.50 H new ATOM 0 HD23 LEU A 8 -1.714 0.783 -11.352 1.00 72.50 H new ATOM 134 N ASN A 9 0.760 -3.258 -13.739 1.00 22.32 N ATOM 135 CA ASN A 9 1.693 -4.201 -14.346 1.00 51.44 C ATOM 136 C ASN A 9 0.947 -5.268 -15.142 1.00 2.13 C ATOM 137 O ASN A 9 1.150 -5.413 -16.347 1.00 61.03 O ATOM 138 CB ASN A 9 2.557 -4.861 -13.270 1.00 35.20 C ATOM 139 CG ASN A 9 3.215 -6.137 -13.759 1.00 51.22 C ATOM 140 OD1 ASN A 9 4.053 -6.110 -14.660 1.00 42.33 O ATOM 141 ND2 ASN A 9 2.837 -7.263 -13.166 1.00 13.15 N ATOM 0 H ASN A 9 0.468 -3.504 -12.793 1.00 22.32 H new ATOM 0 HA ASN A 9 2.337 -3.648 -15.029 1.00 51.44 H new ATOM 0 HB2 ASN A 9 3.326 -4.160 -12.945 1.00 35.20 H new ATOM 0 HB3 ASN A 9 1.941 -5.084 -12.399 1.00 35.20 H new ATOM 0 HD21 ASN A 9 3.245 -8.153 -13.453 1.00 13.15 H new ATOM 0 HD22 ASN A 9 2.139 -7.239 -12.423 1.00 13.15 H new ATOM 148 N ARG A 10 0.083 -6.012 -14.458 1.00 44.44 N ATOM 149 CA ARG A 10 -0.692 -7.066 -15.101 1.00 13.15 C ATOM 150 C ARG A 10 -1.657 -6.482 -16.128 1.00 40.25 C ATOM 151 O ARG A 10 -2.053 -7.158 -17.078 1.00 21.34 O ATOM 152 CB ARG A 10 -1.469 -7.867 -14.054 1.00 10.43 C ATOM 153 CG ARG A 10 -1.066 -9.331 -13.985 1.00 11.55 C ATOM 154 CD ARG A 10 -1.923 -10.098 -12.989 1.00 44.42 C ATOM 155 NE ARG A 10 -2.434 -11.344 -13.553 1.00 44.03 N ATOM 156 CZ ARG A 10 -1.672 -12.402 -13.809 1.00 42.43 C ATOM 157 NH1 ARG A 10 -0.372 -12.364 -13.553 1.00 5.15 N ATOM 158 NH2 ARG A 10 -2.210 -13.500 -14.323 1.00 34.22 N ATOM 0 H ARG A 10 -0.097 -5.904 -13.460 1.00 44.44 H new ATOM 0 HA ARG A 10 0.002 -7.730 -15.616 1.00 13.15 H new ATOM 0 HB2 ARG A 10 -1.319 -7.411 -13.075 1.00 10.43 H new ATOM 0 HB3 ARG A 10 -2.534 -7.802 -14.276 1.00 10.43 H new ATOM 0 HG2 ARG A 10 -1.161 -9.783 -14.972 1.00 11.55 H new ATOM 0 HG3 ARG A 10 -0.017 -9.408 -13.699 1.00 11.55 H new ATOM 0 HD2 ARG A 10 -1.335 -10.318 -12.098 1.00 44.42 H new ATOM 0 HD3 ARG A 10 -2.759 -9.473 -12.673 1.00 44.42 H new ATOM 0 HE ARG A 10 -3.430 -11.406 -13.762 1.00 44.03 H new ATOM 0 HH11 ARG A 10 0.046 -11.521 -13.159 1.00 5.15 H new ATOM 0 HH12 ARG A 10 0.211 -13.178 -13.750 1.00 5.15 H new ATOM 0 HH21 ARG A 10 -3.210 -13.533 -14.522 1.00 34.22 H new ATOM 0 HH22 ARG A 10 -1.624 -14.311 -14.519 1.00 34.22 H new ATOM 172 N SER A 11 -2.031 -5.222 -15.932 1.00 15.32 N ATOM 173 CA SER A 11 -2.953 -4.548 -16.839 1.00 11.31 C ATOM 174 C SER A 11 -2.259 -4.187 -18.149 1.00 12.42 C ATOM 175 O SER A 11 -2.913 -3.909 -19.154 1.00 72.11 O ATOM 176 CB SER A 11 -3.517 -3.286 -16.182 1.00 62.05 C ATOM 177 OG SER A 11 -4.216 -2.490 -17.124 1.00 21.22 O ATOM 0 H SER A 11 -1.710 -4.647 -15.153 1.00 15.32 H new ATOM 0 HA SER A 11 -3.773 -5.232 -17.059 1.00 11.31 H new ATOM 0 HB2 SER A 11 -4.187 -3.564 -15.368 1.00 62.05 H new ATOM 0 HB3 SER A 11 -2.705 -2.707 -15.743 1.00 62.05 H new ATOM 0 HG SER A 11 -3.985 -2.778 -18.032 1.00 21.22 H new ATOM 183 N TRP A 12 -0.931 -4.193 -18.128 1.00 54.54 N ATOM 184 CA TRP A 12 -0.148 -3.866 -19.314 1.00 45.52 C ATOM 185 C TRP A 12 -0.353 -4.908 -20.407 1.00 60.52 C ATOM 186 O TRP A 12 -0.427 -4.576 -21.591 1.00 2.42 O ATOM 187 CB TRP A 12 1.337 -3.767 -18.958 1.00 72.33 C ATOM 188 CG TRP A 12 2.072 -2.733 -19.756 1.00 73.03 C ATOM 189 CD1 TRP A 12 2.333 -2.765 -21.096 1.00 53.34 C ATOM 190 CD2 TRP A 12 2.642 -1.516 -19.263 1.00 55.32 C ATOM 191 NE1 TRP A 12 3.031 -1.640 -21.466 1.00 75.32 N ATOM 192 CE2 TRP A 12 3.232 -0.858 -20.360 1.00 52.21 C ATOM 193 CE3 TRP A 12 2.709 -0.916 -18.003 1.00 32.33 C ATOM 194 CZ2 TRP A 12 3.881 0.367 -20.232 1.00 14.44 C ATOM 195 CZ3 TRP A 12 3.353 0.300 -17.877 1.00 24.52 C ATOM 196 CH2 TRP A 12 3.932 0.931 -18.986 1.00 14.32 C ATOM 0 H TRP A 12 -0.375 -4.420 -17.304 1.00 54.54 H new ATOM 0 HA TRP A 12 -0.490 -2.902 -19.690 1.00 45.52 H new ATOM 0 HB2 TRP A 12 1.434 -3.534 -17.898 1.00 72.33 H new ATOM 0 HB3 TRP A 12 1.806 -4.738 -19.115 1.00 72.33 H new ATOM 0 HD1 TRP A 12 2.035 -3.558 -21.766 1.00 53.34 H new ATOM 0 HE1 TRP A 12 3.348 -1.423 -22.411 1.00 75.32 H new ATOM 0 HE3 TRP A 12 2.265 -1.394 -17.142 1.00 32.33 H new ATOM 0 HZ2 TRP A 12 4.328 0.855 -21.085 1.00 14.44 H new ATOM 0 HZ3 TRP A 12 3.411 0.772 -16.907 1.00 24.52 H new ATOM 0 HH2 TRP A 12 4.428 1.881 -18.855 1.00 14.32 H new ATOM 207 N LEU A 13 -0.445 -6.171 -20.004 1.00 41.04 N ATOM 208 CA LEU A 13 -0.642 -7.264 -20.951 1.00 15.43 C ATOM 209 C LEU A 13 -2.024 -7.888 -20.781 1.00 41.42 C ATOM 210 O LEU A 13 -2.451 -8.705 -21.595 1.00 60.41 O ATOM 211 CB LEU A 13 0.438 -8.330 -20.762 1.00 0.32 C ATOM 212 CG LEU A 13 1.453 -8.465 -21.897 1.00 43.01 C ATOM 213 CD1 LEU A 13 2.871 -8.482 -21.346 1.00 52.34 C ATOM 214 CD2 LEU A 13 1.180 -9.722 -22.710 1.00 21.11 C ATOM 0 H LEU A 13 -0.386 -6.464 -19.029 1.00 41.04 H new ATOM 0 HA LEU A 13 -0.568 -6.857 -21.959 1.00 15.43 H new ATOM 0 HB2 LEU A 13 0.979 -8.111 -19.842 1.00 0.32 H new ATOM 0 HB3 LEU A 13 -0.051 -9.294 -20.623 1.00 0.32 H new ATOM 0 HG LEU A 13 1.351 -7.602 -22.555 1.00 43.01 H new ATOM 0 HD11 LEU A 13 3.580 -8.579 -22.168 1.00 52.34 H new ATOM 0 HD12 LEU A 13 3.064 -7.554 -20.808 1.00 52.34 H new ATOM 0 HD13 LEU A 13 2.987 -9.326 -20.666 1.00 52.34 H new ATOM 0 HD21 LEU A 13 1.912 -9.802 -23.514 1.00 21.11 H new ATOM 0 HD22 LEU A 13 1.254 -10.597 -22.064 1.00 21.11 H new ATOM 0 HD23 LEU A 13 0.178 -9.669 -23.136 1.00 21.11 H new ATOM 226 N GLY A 14 -2.719 -7.494 -19.718 1.00 54.04 N ATOM 227 CA GLY A 14 -4.046 -8.023 -19.463 1.00 32.14 C ATOM 228 C GLY A 14 -5.119 -7.309 -20.260 1.00 51.51 C ATOM 229 O GLY A 14 -6.221 -7.829 -20.438 1.00 13.11 O ATOM 0 H GLY A 14 -2.387 -6.819 -19.030 1.00 54.04 H new ATOM 0 HA2 GLY A 14 -4.063 -9.085 -19.707 1.00 32.14 H new ATOM 0 HA3 GLY A 14 -4.270 -7.937 -18.400 1.00 32.14 H new ATOM 233 N LEU A 15 -4.799 -6.112 -20.741 1.00 24.34 N ATOM 234 CA LEU A 15 -5.744 -5.323 -21.523 1.00 33.44 C ATOM 235 C LEU A 15 -5.033 -4.579 -22.648 1.00 22.11 C ATOM 236 O LEU A 15 -5.454 -3.495 -23.052 1.00 2.13 O ATOM 237 CB LEU A 15 -6.477 -4.328 -20.621 1.00 21.31 C ATOM 238 CG LEU A 15 -7.967 -4.591 -20.403 1.00 55.15 C ATOM 239 CD1 LEU A 15 -8.692 -4.688 -21.737 1.00 34.02 C ATOM 240 CD2 LEU A 15 -8.172 -5.860 -19.589 1.00 72.13 C ATOM 0 H LEU A 15 -3.892 -5.667 -20.603 1.00 24.34 H new ATOM 0 HA LEU A 15 -6.470 -6.005 -21.966 1.00 33.44 H new ATOM 0 HB2 LEU A 15 -5.984 -4.318 -19.649 1.00 21.31 H new ATOM 0 HB3 LEU A 15 -6.363 -3.331 -21.046 1.00 21.31 H new ATOM 0 HG LEU A 15 -8.386 -3.754 -19.844 1.00 55.15 H new ATOM 0 HD11 LEU A 15 -9.751 -4.875 -21.563 1.00 34.02 H new ATOM 0 HD12 LEU A 15 -8.574 -3.753 -22.284 1.00 34.02 H new ATOM 0 HD13 LEU A 15 -8.270 -5.506 -22.322 1.00 34.02 H new ATOM 0 HD21 LEU A 15 -9.239 -6.031 -19.444 1.00 72.13 H new ATOM 0 HD22 LEU A 15 -7.738 -6.707 -20.120 1.00 72.13 H new ATOM 0 HD23 LEU A 15 -7.687 -5.752 -18.619 1.00 72.13 H new ATOM 252 N ARG A 16 -3.954 -5.170 -23.151 1.00 41.54 N ATOM 253 CA ARG A 16 -3.185 -4.563 -24.231 1.00 44.20 C ATOM 254 C ARG A 16 -2.743 -3.151 -23.857 1.00 63.00 C ATOM 255 O ARG A 16 -2.678 -2.264 -24.708 1.00 44.40 O ATOM 256 CB ARG A 16 -4.012 -4.526 -25.517 1.00 51.22 C ATOM 257 CG ARG A 16 -4.062 -5.858 -26.248 1.00 10.32 C ATOM 258 CD ARG A 16 -4.905 -5.769 -27.510 1.00 74.31 C ATOM 259 NE ARG A 16 -6.192 -6.444 -27.357 1.00 43.23 N ATOM 260 CZ ARG A 16 -6.343 -7.762 -27.425 1.00 51.22 C ATOM 261 NH1 ARG A 16 -5.294 -8.543 -27.642 1.00 4.44 N ATOM 262 NH2 ARG A 16 -7.546 -8.301 -27.276 1.00 32.21 N ATOM 0 H ARG A 16 -3.593 -6.068 -22.828 1.00 41.54 H new ATOM 0 HA ARG A 16 -2.296 -5.172 -24.396 1.00 44.20 H new ATOM 0 HB2 ARG A 16 -5.029 -4.215 -25.276 1.00 51.22 H new ATOM 0 HB3 ARG A 16 -3.597 -3.770 -26.184 1.00 51.22 H new ATOM 0 HG2 ARG A 16 -3.050 -6.171 -26.506 1.00 10.32 H new ATOM 0 HG3 ARG A 16 -4.473 -6.622 -25.588 1.00 10.32 H new ATOM 0 HD2 ARG A 16 -5.072 -4.722 -27.761 1.00 74.31 H new ATOM 0 HD3 ARG A 16 -4.359 -6.213 -28.343 1.00 74.31 H new ATOM 0 HE ARG A 16 -7.020 -5.872 -27.189 1.00 43.23 H new ATOM 0 HH11 ARG A 16 -4.368 -8.132 -27.757 1.00 4.44 H new ATOM 0 HH12 ARG A 16 -5.413 -9.555 -27.694 1.00 4.44 H new ATOM 0 HH21 ARG A 16 -8.356 -7.703 -27.109 1.00 32.21 H new ATOM 0 HH22 ARG A 16 -7.661 -9.313 -27.328 1.00 32.21 H new ATOM 276 N PHE A 17 -2.441 -2.950 -22.579 1.00 24.44 N ATOM 277 CA PHE A 17 -2.006 -1.646 -22.091 1.00 74.42 C ATOM 278 C PHE A 17 -3.122 -0.615 -22.230 1.00 51.30 C ATOM 279 O PHE A 17 -2.872 0.547 -22.554 1.00 13.22 O ATOM 280 CB PHE A 17 -0.766 -1.179 -22.856 1.00 74.34 C ATOM 281 CG PHE A 17 -0.080 -0.003 -22.224 1.00 42.51 C ATOM 282 CD1 PHE A 17 0.115 0.048 -20.853 1.00 41.12 C ATOM 283 CD2 PHE A 17 0.371 1.053 -23.001 1.00 23.45 C ATOM 284 CE1 PHE A 17 0.746 1.130 -20.269 1.00 11.21 C ATOM 285 CE2 PHE A 17 1.003 2.137 -22.422 1.00 2.22 C ATOM 286 CZ PHE A 17 1.192 2.175 -21.054 1.00 54.42 C ATOM 0 H PHE A 17 -2.489 -3.674 -21.862 1.00 24.44 H new ATOM 0 HA PHE A 17 -1.756 -1.745 -21.035 1.00 74.42 H new ATOM 0 HB2 PHE A 17 -0.060 -2.006 -22.927 1.00 74.34 H new ATOM 0 HB3 PHE A 17 -1.054 -0.917 -23.874 1.00 74.34 H new ATOM 0 HD1 PHE A 17 -0.230 -0.767 -20.234 1.00 41.12 H new ATOM 0 HD2 PHE A 17 0.227 1.028 -24.071 1.00 23.45 H new ATOM 0 HE1 PHE A 17 0.890 1.158 -19.199 1.00 11.21 H new ATOM 0 HE2 PHE A 17 1.349 2.954 -23.038 1.00 2.22 H new ATOM 0 HZ PHE A 17 1.687 3.020 -20.599 1.00 54.42 H new ATOM 296 N LEU A 18 -4.354 -1.048 -21.984 1.00 4.55 N ATOM 297 CA LEU A 18 -5.509 -0.163 -22.081 1.00 54.31 C ATOM 298 C LEU A 18 -6.072 0.152 -20.699 1.00 12.41 C ATOM 299 O LEU A 18 -6.429 1.294 -20.409 1.00 4.44 O ATOM 300 CB LEU A 18 -6.593 -0.801 -22.952 1.00 41.12 C ATOM 301 CG LEU A 18 -7.888 -0.002 -23.106 1.00 4.12 C ATOM 302 CD1 LEU A 18 -7.803 0.926 -24.308 1.00 3.14 C ATOM 303 CD2 LEU A 18 -9.080 -0.938 -23.236 1.00 21.41 C ATOM 0 H LEU A 18 -4.578 -2.006 -21.716 1.00 4.55 H new ATOM 0 HA LEU A 18 -5.183 0.770 -22.541 1.00 54.31 H new ATOM 0 HB2 LEU A 18 -6.177 -0.976 -23.944 1.00 41.12 H new ATOM 0 HB3 LEU A 18 -6.839 -1.777 -22.533 1.00 41.12 H new ATOM 0 HG LEU A 18 -8.025 0.606 -22.212 1.00 4.12 H new ATOM 0 HD11 LEU A 18 -8.733 1.486 -24.402 1.00 3.14 H new ATOM 0 HD12 LEU A 18 -6.973 1.620 -24.174 1.00 3.14 H new ATOM 0 HD13 LEU A 18 -7.641 0.338 -25.211 1.00 3.14 H new ATOM 0 HD21 LEU A 18 -9.993 -0.352 -23.345 1.00 21.41 H new ATOM 0 HD22 LEU A 18 -8.950 -1.573 -24.112 1.00 21.41 H new ATOM 0 HD23 LEU A 18 -9.153 -1.561 -22.344 1.00 21.41 H new ATOM 315 N ARG A 19 -6.147 -0.867 -19.850 1.00 31.23 N ATOM 316 CA ARG A 19 -6.665 -0.699 -18.497 1.00 54.35 C ATOM 317 C ARG A 19 -5.667 0.054 -17.622 1.00 71.34 C ATOM 318 O ARG A 19 -6.027 0.593 -16.577 1.00 3.34 O ATOM 319 CB ARG A 19 -6.980 -2.060 -17.876 1.00 20.54 C ATOM 320 CG ARG A 19 -8.467 -2.320 -17.697 1.00 50.33 C ATOM 321 CD ARG A 19 -9.059 -1.440 -16.607 1.00 71.03 C ATOM 322 NE ARG A 19 -10.152 -0.610 -17.107 1.00 32.40 N ATOM 323 CZ ARG A 19 -11.333 -1.095 -17.475 1.00 52.51 C ATOM 324 NH1 ARG A 19 -11.572 -2.396 -17.399 1.00 74.44 N ATOM 325 NH2 ARG A 19 -12.278 -0.276 -17.920 1.00 1.35 N ATOM 0 H ARG A 19 -5.856 -1.818 -20.075 1.00 31.23 H new ATOM 0 HA ARG A 19 -7.583 -0.114 -18.556 1.00 54.35 H new ATOM 0 HB2 ARG A 19 -6.556 -2.843 -18.505 1.00 20.54 H new ATOM 0 HB3 ARG A 19 -6.489 -2.129 -16.906 1.00 20.54 H new ATOM 0 HG2 ARG A 19 -8.986 -2.135 -18.638 1.00 50.33 H new ATOM 0 HG3 ARG A 19 -8.627 -3.369 -17.446 1.00 50.33 H new ATOM 0 HD2 ARG A 19 -9.423 -2.067 -15.793 1.00 71.03 H new ATOM 0 HD3 ARG A 19 -8.279 -0.801 -16.193 1.00 71.03 H new ATOM 0 HE ARG A 19 -10.000 0.396 -17.177 1.00 32.40 H new ATOM 0 HH11 ARG A 19 -10.848 -3.028 -17.057 1.00 74.44 H new ATOM 0 HH12 ARG A 19 -12.480 -2.765 -17.682 1.00 74.44 H new ATOM 0 HH21 ARG A 19 -12.098 0.726 -17.980 1.00 1.35 H new ATOM 0 HH22 ARG A 19 -13.184 -0.649 -18.202 1.00 1.35 H new ATOM 339 N ALA A 20 -4.412 0.084 -18.058 1.00 2.21 N ATOM 340 CA ALA A 20 -3.362 0.771 -17.316 1.00 12.05 C ATOM 341 C ALA A 20 -3.083 2.149 -17.907 1.00 35.15 C ATOM 342 O ALA A 20 -2.939 3.131 -17.177 1.00 70.02 O ATOM 343 CB ALA A 20 -2.092 -0.066 -17.301 1.00 63.01 C ATOM 0 H ALA A 20 -4.098 -0.359 -18.921 1.00 2.21 H new ATOM 0 HA ALA A 20 -3.706 0.907 -16.291 1.00 12.05 H new ATOM 0 HB1 ALA A 20 -1.317 0.459 -16.744 1.00 63.01 H new ATOM 0 HB2 ALA A 20 -2.294 -1.026 -16.825 1.00 63.01 H new ATOM 0 HB3 ALA A 20 -1.754 -0.232 -18.324 1.00 63.01 H new ATOM 349 N LEU A 21 -3.008 2.215 -19.231 1.00 73.01 N ATOM 350 CA LEU A 21 -2.746 3.473 -19.921 1.00 1.53 C ATOM 351 C LEU A 21 -3.857 4.484 -19.652 1.00 23.33 C ATOM 352 O LEU A 21 -3.682 5.684 -19.863 1.00 32.10 O ATOM 353 CB LEU A 21 -2.612 3.235 -21.426 1.00 24.23 C ATOM 354 CG LEU A 21 -2.078 4.409 -22.247 1.00 5.15 C ATOM 355 CD1 LEU A 21 -0.753 4.898 -21.680 1.00 73.43 C ATOM 356 CD2 LEU A 21 -1.921 4.011 -23.707 1.00 40.50 C ATOM 0 H LEU A 21 -3.125 1.412 -19.849 1.00 73.01 H new ATOM 0 HA LEU A 21 -1.809 3.879 -19.539 1.00 1.53 H new ATOM 0 HB2 LEU A 21 -1.954 2.380 -21.581 1.00 24.23 H new ATOM 0 HB3 LEU A 21 -3.591 2.959 -21.818 1.00 24.23 H new ATOM 0 HG LEU A 21 -2.798 5.225 -22.189 1.00 5.15 H new ATOM 0 HD11 LEU A 21 -0.388 5.734 -22.277 1.00 73.43 H new ATOM 0 HD12 LEU A 21 -0.896 5.223 -20.650 1.00 73.43 H new ATOM 0 HD13 LEU A 21 -0.025 4.088 -21.707 1.00 73.43 H new ATOM 0 HD21 LEU A 21 -1.540 4.859 -24.276 1.00 40.50 H new ATOM 0 HD22 LEU A 21 -1.222 3.178 -23.784 1.00 40.50 H new ATOM 0 HD23 LEU A 21 -2.889 3.710 -24.108 1.00 40.50 H new ATOM 368 N ARG A 22 -4.998 3.990 -19.182 1.00 62.34 N ATOM 369 CA ARG A 22 -6.137 4.849 -18.883 1.00 44.33 C ATOM 370 C ARG A 22 -6.183 5.192 -17.397 1.00 53.52 C ATOM 371 O ARG A 22 -6.958 6.050 -16.971 1.00 34.31 O ATOM 372 CB ARG A 22 -7.441 4.168 -19.301 1.00 61.14 C ATOM 373 CG ARG A 22 -8.682 4.994 -19.005 1.00 21.33 C ATOM 374 CD ARG A 22 -9.603 4.283 -18.026 1.00 33.40 C ATOM 375 NE ARG A 22 -8.878 3.765 -16.869 1.00 12.23 N ATOM 376 CZ ARG A 22 -9.445 3.532 -15.690 1.00 51.32 C ATOM 377 NH1 ARG A 22 -10.738 3.769 -15.514 1.00 43.03 N ATOM 378 NH2 ARG A 22 -8.719 3.061 -14.685 1.00 23.03 N ATOM 0 H ARG A 22 -5.158 2.999 -19.000 1.00 62.34 H new ATOM 0 HA ARG A 22 -6.021 5.774 -19.449 1.00 44.33 H new ATOM 0 HB2 ARG A 22 -7.403 3.955 -20.369 1.00 61.14 H new ATOM 0 HB3 ARG A 22 -7.522 3.210 -18.787 1.00 61.14 H new ATOM 0 HG2 ARG A 22 -8.388 5.960 -18.594 1.00 21.33 H new ATOM 0 HG3 ARG A 22 -9.219 5.192 -19.933 1.00 21.33 H new ATOM 0 HD2 ARG A 22 -10.377 4.973 -17.690 1.00 33.40 H new ATOM 0 HD3 ARG A 22 -10.108 3.462 -18.535 1.00 33.40 H new ATOM 0 HE ARG A 22 -7.882 3.571 -16.971 1.00 12.23 H new ATOM 0 HH11 ARG A 22 -11.300 4.131 -16.285 1.00 43.03 H new ATOM 0 HH12 ARG A 22 -11.171 3.589 -14.608 1.00 43.03 H new ATOM 0 HH21 ARG A 22 -7.724 2.877 -14.817 1.00 23.03 H new ATOM 0 HH22 ARG A 22 -9.155 2.883 -13.780 1.00 23.03 H new ATOM 392 N LEU A 23 -5.350 4.518 -16.613 1.00 64.23 N ATOM 393 CA LEU A 23 -5.295 4.750 -15.174 1.00 55.51 C ATOM 394 C LEU A 23 -4.052 5.550 -14.798 1.00 51.02 C ATOM 395 O LEU A 23 -4.011 6.196 -13.751 1.00 12.51 O ATOM 396 CB LEU A 23 -5.306 3.419 -14.422 1.00 32.24 C ATOM 397 CG LEU A 23 -5.985 3.428 -13.051 1.00 64.42 C ATOM 398 CD1 LEU A 23 -6.358 2.014 -12.631 1.00 40.53 C ATOM 399 CD2 LEU A 23 -5.079 4.073 -12.012 1.00 54.22 C ATOM 0 H LEU A 23 -4.702 3.805 -16.950 1.00 64.23 H new ATOM 0 HA LEU A 23 -6.175 5.327 -14.890 1.00 55.51 H new ATOM 0 HB2 LEU A 23 -5.802 2.676 -15.046 1.00 32.24 H new ATOM 0 HB3 LEU A 23 -4.275 3.089 -14.293 1.00 32.24 H new ATOM 0 HG LEU A 23 -6.899 4.017 -13.123 1.00 64.42 H new ATOM 0 HD11 LEU A 23 -6.840 2.040 -11.654 1.00 40.53 H new ATOM 0 HD12 LEU A 23 -7.044 1.586 -13.362 1.00 40.53 H new ATOM 0 HD13 LEU A 23 -5.458 1.402 -12.576 1.00 40.53 H new ATOM 0 HD21 LEU A 23 -5.578 4.071 -11.043 1.00 54.22 H new ATOM 0 HD22 LEU A 23 -4.148 3.511 -11.942 1.00 54.22 H new ATOM 0 HD23 LEU A 23 -4.862 5.100 -12.306 1.00 54.22 H new ATOM 411 N ILE A 24 -3.042 5.503 -15.660 1.00 22.01 N ATOM 412 CA ILE A 24 -1.799 6.226 -15.420 1.00 31.45 C ATOM 413 C ILE A 24 -1.806 7.579 -16.122 1.00 5.21 C ATOM 414 O ILE A 24 -1.016 8.464 -15.792 1.00 33.23 O ATOM 415 CB ILE A 24 -0.577 5.418 -15.896 1.00 51.42 C ATOM 416 CG1 ILE A 24 0.716 6.071 -15.404 1.00 42.11 C ATOM 417 CG2 ILE A 24 -0.576 5.306 -17.413 1.00 60.44 C ATOM 418 CD1 ILE A 24 1.530 5.185 -14.487 1.00 73.54 C ATOM 0 H ILE A 24 -3.060 4.972 -16.531 1.00 22.01 H new ATOM 0 HA ILE A 24 -1.725 6.379 -14.343 1.00 31.45 H new ATOM 0 HB ILE A 24 -0.637 4.414 -15.477 1.00 51.42 H new ATOM 0 HG12 ILE A 24 1.325 6.346 -16.265 1.00 42.11 H new ATOM 0 HG13 ILE A 24 0.470 6.994 -14.880 1.00 42.11 H new ATOM 0 HG21 ILE A 24 0.293 4.733 -17.735 1.00 60.44 H new ATOM 0 HG22 ILE A 24 -1.485 4.802 -17.741 1.00 60.44 H new ATOM 0 HG23 ILE A 24 -0.535 6.303 -17.851 1.00 60.44 H new ATOM 0 HD11 ILE A 24 2.432 5.713 -14.178 1.00 73.54 H new ATOM 0 HD12 ILE A 24 0.939 4.931 -13.607 1.00 73.54 H new ATOM 0 HD13 ILE A 24 1.807 4.272 -15.014 1.00 73.54 H new ATOM 430 N GLN A 25 -2.703 7.733 -17.090 1.00 64.25 N ATOM 431 CA GLN A 25 -2.812 8.980 -17.839 1.00 33.54 C ATOM 432 C GLN A 25 -4.020 9.787 -17.376 1.00 13.51 C ATOM 433 O GLN A 25 -4.143 10.973 -17.686 1.00 21.34 O ATOM 434 CB GLN A 25 -2.920 8.692 -19.337 1.00 62.11 C ATOM 435 CG GLN A 25 -2.137 9.667 -20.201 1.00 63.14 C ATOM 436 CD GLN A 25 -2.939 10.901 -20.563 1.00 12.22 C ATOM 437 OE1 GLN A 25 -2.785 11.958 -19.949 1.00 60.43 O ATOM 438 NE2 GLN A 25 -3.803 10.774 -21.564 1.00 4.24 N ATOM 0 H GLN A 25 -3.365 7.011 -17.374 1.00 64.25 H new ATOM 0 HA GLN A 25 -1.912 9.567 -17.654 1.00 33.54 H new ATOM 0 HB2 GLN A 25 -2.564 7.680 -19.531 1.00 62.11 H new ATOM 0 HB3 GLN A 25 -3.970 8.722 -19.630 1.00 62.11 H new ATOM 0 HG2 GLN A 25 -1.232 9.968 -19.673 1.00 63.14 H new ATOM 0 HG3 GLN A 25 -1.820 9.164 -21.114 1.00 63.14 H new ATOM 0 HE21 GLN A 25 -3.898 9.880 -22.045 1.00 4.24 H new ATOM 0 HE22 GLN A 25 -4.371 11.571 -21.852 1.00 4.24 H new ATOM 447 N PHE A 26 -4.911 9.138 -16.633 1.00 43.41 N ATOM 448 CA PHE A 26 -6.110 9.796 -16.129 1.00 14.23 C ATOM 449 C PHE A 26 -5.747 10.962 -15.213 1.00 35.51 C ATOM 450 O PHE A 26 -6.422 11.991 -15.204 1.00 0.23 O ATOM 451 CB PHE A 26 -6.988 8.795 -15.375 1.00 73.10 C ATOM 452 CG PHE A 26 -8.096 9.439 -14.592 1.00 11.41 C ATOM 453 CD1 PHE A 26 -9.009 10.274 -15.216 1.00 72.33 C ATOM 454 CD2 PHE A 26 -8.224 9.211 -13.231 1.00 41.52 C ATOM 455 CE1 PHE A 26 -10.030 10.868 -14.499 1.00 11.13 C ATOM 456 CE2 PHE A 26 -9.243 9.803 -12.509 1.00 21.34 C ATOM 457 CZ PHE A 26 -10.146 10.633 -13.143 1.00 13.02 C ATOM 0 H PHE A 26 -4.825 8.157 -16.367 1.00 43.41 H new ATOM 0 HA PHE A 26 -6.665 10.186 -16.982 1.00 14.23 H new ATOM 0 HB2 PHE A 26 -7.419 8.093 -16.088 1.00 73.10 H new ATOM 0 HB3 PHE A 26 -6.363 8.216 -14.695 1.00 73.10 H new ATOM 0 HD1 PHE A 26 -8.922 10.463 -16.276 1.00 72.33 H new ATOM 0 HD2 PHE A 26 -7.520 8.564 -12.729 1.00 41.52 H new ATOM 0 HE1 PHE A 26 -10.736 11.515 -14.998 1.00 11.13 H new ATOM 0 HE2 PHE A 26 -9.333 9.616 -11.449 1.00 21.34 H new ATOM 0 HZ PHE A 26 -10.942 11.098 -12.580 1.00 13.02 H new ATOM 467 N SER A 27 -4.677 10.791 -14.443 1.00 73.54 N ATOM 468 CA SER A 27 -4.226 11.825 -13.520 1.00 52.43 C ATOM 469 C SER A 27 -2.894 12.414 -13.974 1.00 1.54 C ATOM 470 O SER A 27 -2.679 13.623 -13.894 1.00 52.52 O ATOM 471 CB SER A 27 -4.090 11.254 -12.108 1.00 0.24 C ATOM 472 OG SER A 27 -3.600 12.232 -11.207 1.00 45.42 O ATOM 0 H SER A 27 -4.106 9.946 -14.440 1.00 73.54 H new ATOM 0 HA SER A 27 -4.971 12.620 -13.511 1.00 52.43 H new ATOM 0 HB2 SER A 27 -5.059 10.891 -11.764 1.00 0.24 H new ATOM 0 HB3 SER A 27 -3.416 10.398 -12.122 1.00 0.24 H new ATOM 0 HG SER A 27 -3.524 11.842 -10.311 1.00 45.42 H new ATOM 478 N GLU A 28 -2.003 11.550 -14.449 1.00 22.11 N ATOM 479 CA GLU A 28 -0.691 11.984 -14.914 1.00 41.31 C ATOM 480 C GLU A 28 -0.536 11.738 -16.412 1.00 62.01 C ATOM 481 O GLU A 28 -0.204 12.649 -17.170 1.00 0.14 O ATOM 482 CB GLU A 28 0.414 11.253 -14.149 1.00 1.11 C ATOM 483 CG GLU A 28 1.517 12.170 -13.648 1.00 42.33 C ATOM 484 CD GLU A 28 1.871 11.918 -12.196 1.00 24.14 C ATOM 485 OE1 GLU A 28 1.699 10.771 -11.733 1.00 14.22 O ATOM 486 OE2 GLU A 28 2.322 12.868 -11.522 1.00 0.12 O ATOM 0 H GLU A 28 -2.166 10.546 -14.522 1.00 22.11 H new ATOM 0 HA GLU A 28 -0.604 13.054 -14.728 1.00 41.31 H new ATOM 0 HB2 GLU A 28 -0.028 10.732 -13.299 1.00 1.11 H new ATOM 0 HB3 GLU A 28 0.851 10.493 -14.797 1.00 1.11 H new ATOM 0 HG2 GLU A 28 2.406 12.033 -14.264 1.00 42.33 H new ATOM 0 HG3 GLU A 28 1.204 13.207 -13.767 1.00 42.33 H new TER 493 GLU A 28