USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 241 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 13 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 14 ASN : amide:sc= -1.29 X(o=-1.3,f=-1.2) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 35:sc= -1.09 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.586 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0269 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -49:sc= 0.53 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.881 -10.836 -1.846 1.00 0.00 N ATOM 2 CA LYS A 1 12.587 -9.388 -2.050 1.00 0.00 C ATOM 3 C LYS A 1 11.098 -9.107 -1.786 1.00 0.00 C ATOM 4 O LYS A 1 10.279 -9.278 -2.666 1.00 0.00 O ATOM 5 CB LYS A 1 12.933 -9.117 -3.516 1.00 0.00 C ATOM 6 CG LYS A 1 13.297 -7.642 -3.691 1.00 0.00 C ATOM 7 CD LYS A 1 14.314 -7.498 -4.826 1.00 0.00 C ATOM 8 CE LYS A 1 15.731 -7.556 -4.251 1.00 0.00 C ATOM 9 NZ LYS A 1 16.506 -6.556 -5.037 1.00 0.00 N ATOM 0 H1 LYS A 1 13.889 -11.014 -2.027 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.653 -11.102 -0.867 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.306 -11.403 -2.502 1.00 0.00 H new ATOM 0 HA LYS A 1 13.155 -8.751 -1.373 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.766 -9.747 -3.826 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.086 -9.372 -4.153 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.403 -7.060 -3.914 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.712 -7.247 -2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.174 -8.294 -5.557 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.160 -6.554 -5.349 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.736 -7.313 -3.188 1.00 0.00 H new ATOM 0 HE3 LYS A 1 16.158 -8.554 -4.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.490 -6.537 -4.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.489 -6.817 -6.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.081 -5.615 -4.916 1.00 0.00 H new ATOM 25 N PRO A 2 10.787 -8.686 -0.578 1.00 0.00 N ATOM 26 CA PRO A 2 9.375 -8.390 -0.226 1.00 0.00 C ATOM 27 C PRO A 2 8.910 -7.101 -0.911 1.00 0.00 C ATOM 28 O PRO A 2 9.710 -6.273 -1.305 1.00 0.00 O ATOM 29 CB PRO A 2 9.408 -8.218 1.291 1.00 0.00 C ATOM 30 CG PRO A 2 10.813 -7.821 1.607 1.00 0.00 C ATOM 31 CD PRO A 2 11.696 -8.446 0.558 1.00 0.00 C ATOM 0 HA PRO A 2 8.684 -9.170 -0.546 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.700 -7.456 1.617 1.00 0.00 H new ATOM 0 HB3 PRO A 2 9.136 -9.143 1.799 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.917 -6.736 1.602 1.00 0.00 H new ATOM 0 HG3 PRO A 2 11.096 -8.164 2.602 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.516 -7.783 0.280 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.143 -9.374 0.914 1.00 0.00 H new ATOM 39 N TYR A 3 7.619 -6.930 -1.057 1.00 0.00 N ATOM 40 CA TYR A 3 7.088 -5.701 -1.718 1.00 0.00 C ATOM 41 C TYR A 3 7.508 -4.455 -0.926 1.00 0.00 C ATOM 42 O TYR A 3 8.248 -4.561 0.033 1.00 0.00 O ATOM 43 CB TYR A 3 5.571 -5.888 -1.708 1.00 0.00 C ATOM 44 CG TYR A 3 4.923 -5.134 -2.843 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.462 -5.164 -4.139 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.766 -4.408 -2.587 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.833 -4.459 -5.172 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.137 -3.707 -3.613 1.00 0.00 C ATOM 49 CZ TYR A 3 3.668 -3.730 -4.908 1.00 0.00 C ATOM 50 OH TYR A 3 3.046 -3.030 -5.922 1.00 0.00 O ATOM 0 H TYR A 3 6.909 -7.592 -0.745 1.00 0.00 H new ATOM 0 HA TYR A 3 7.469 -5.561 -2.730 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.332 -6.948 -1.788 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.165 -5.541 -0.758 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.360 -5.730 -4.339 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.353 -4.387 -1.589 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.246 -4.478 -6.170 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.238 -3.145 -3.409 1.00 0.00 H new ATOM 0 HH TYR A 3 3.137 -3.523 -6.764 1.00 0.00 H new ATOM 60 N THR A 4 7.062 -3.276 -1.317 1.00 0.00 N ATOM 61 CA THR A 4 7.476 -2.044 -0.558 1.00 0.00 C ATOM 62 C THR A 4 6.690 -0.795 -0.986 1.00 0.00 C ATOM 63 O THR A 4 6.193 -0.067 -0.150 1.00 0.00 O ATOM 64 CB THR A 4 8.983 -1.844 -0.855 1.00 0.00 C ATOM 65 OG1 THR A 4 9.417 -2.732 -1.881 1.00 0.00 O ATOM 66 CG2 THR A 4 9.801 -2.099 0.413 1.00 0.00 C ATOM 0 H THR A 4 6.443 -3.116 -2.111 1.00 0.00 H new ATOM 0 HA THR A 4 7.273 -2.179 0.504 1.00 0.00 H new ATOM 0 HB THR A 4 9.132 -0.818 -1.190 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.371 -2.589 -2.055 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.860 -1.957 0.198 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.492 -1.401 1.192 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.634 -3.121 0.754 1.00 0.00 H new ATOM 74 N ALA A 5 6.607 -0.518 -2.268 1.00 0.00 N ATOM 75 CA ALA A 5 5.891 0.718 -2.753 1.00 0.00 C ATOM 76 C ALA A 5 6.617 1.966 -2.240 1.00 0.00 C ATOM 77 O ALA A 5 6.945 2.063 -1.074 1.00 0.00 O ATOM 78 CB ALA A 5 4.450 0.678 -2.202 1.00 0.00 C ATOM 0 H ALA A 5 7.006 -1.097 -3.007 1.00 0.00 H new ATOM 0 HA ALA A 5 5.875 0.751 -3.842 1.00 0.00 H new ATOM 0 HB1 ALA A 5 3.907 1.562 -2.538 1.00 0.00 H new ATOM 0 HB2 ALA A 5 3.946 -0.217 -2.566 1.00 0.00 H new ATOM 0 HB3 ALA A 5 4.477 0.661 -1.112 1.00 0.00 H new ATOM 84 N ARG A 6 6.871 2.917 -3.103 1.00 0.00 N ATOM 85 CA ARG A 6 7.571 4.158 -2.665 1.00 0.00 C ATOM 86 C ARG A 6 6.630 4.998 -1.797 1.00 0.00 C ATOM 87 O ARG A 6 6.228 6.085 -2.171 1.00 0.00 O ATOM 88 CB ARG A 6 7.929 4.900 -3.954 1.00 0.00 C ATOM 89 CG ARG A 6 9.176 4.269 -4.577 1.00 0.00 C ATOM 90 CD ARG A 6 9.412 4.868 -5.966 1.00 0.00 C ATOM 91 NE ARG A 6 8.870 3.851 -6.919 1.00 0.00 N ATOM 92 CZ ARG A 6 9.516 2.729 -7.169 1.00 0.00 C ATOM 93 NH1 ARG A 6 10.666 2.456 -6.596 1.00 0.00 N ATOM 94 NH2 ARG A 6 9.001 1.871 -8.006 1.00 0.00 N ATOM 0 H ARG A 6 6.623 2.886 -4.092 1.00 0.00 H new ATOM 0 HA ARG A 6 8.460 3.948 -2.070 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.096 4.854 -4.656 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.109 5.954 -3.741 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.043 4.447 -3.941 1.00 0.00 H new ATOM 0 HG3 ARG A 6 9.051 3.189 -4.652 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.901 5.825 -6.076 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.472 5.050 -6.143 1.00 0.00 H new ATOM 0 HE ARG A 6 7.981 4.029 -7.386 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.079 3.119 -5.941 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.146 1.581 -6.807 1.00 0.00 H new ATOM 0 HH21 ARG A 6 8.109 2.072 -8.458 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.490 0.999 -8.208 1.00 0.00 H new ATOM 108 N ILE A 7 6.265 4.492 -0.646 1.00 0.00 N ATOM 109 CA ILE A 7 5.334 5.240 0.247 1.00 0.00 C ATOM 110 C ILE A 7 5.966 5.498 1.616 1.00 0.00 C ATOM 111 O ILE A 7 5.803 6.560 2.190 1.00 0.00 O ATOM 112 CB ILE A 7 4.095 4.339 0.374 1.00 0.00 C ATOM 113 CG1 ILE A 7 3.037 5.037 1.242 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.465 2.994 1.004 1.00 0.00 C ATOM 115 CD1 ILE A 7 1.771 4.172 1.331 1.00 0.00 C ATOM 0 H ILE A 7 6.574 3.589 -0.287 1.00 0.00 H new ATOM 0 HA ILE A 7 5.087 6.222 -0.157 1.00 0.00 H new ATOM 0 HB ILE A 7 3.694 4.159 -0.624 1.00 0.00 H new ATOM 0 HG12 ILE A 7 3.435 5.216 2.241 1.00 0.00 H new ATOM 0 HG13 ILE A 7 2.792 6.011 0.818 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.573 2.372 1.084 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.203 2.491 0.380 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.882 3.160 1.997 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.028 4.677 1.949 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.366 4.016 0.331 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.019 3.209 1.776 1.00 0.00 H new ATOM 127 N LYS A 8 6.657 4.529 2.154 1.00 0.00 N ATOM 128 CA LYS A 8 7.267 4.710 3.505 1.00 0.00 C ATOM 129 C LYS A 8 8.393 3.701 3.773 1.00 0.00 C ATOM 130 O LYS A 8 8.862 3.587 4.890 1.00 0.00 O ATOM 131 CB LYS A 8 6.099 4.450 4.458 1.00 0.00 C ATOM 132 CG LYS A 8 6.429 5.001 5.851 1.00 0.00 C ATOM 133 CD LYS A 8 6.894 3.861 6.771 1.00 0.00 C ATOM 134 CE LYS A 8 6.039 3.832 8.040 1.00 0.00 C ATOM 135 NZ LYS A 8 6.770 4.688 9.015 1.00 0.00 N ATOM 0 H LYS A 8 6.826 3.622 1.719 1.00 0.00 H new ATOM 0 HA LYS A 8 7.722 5.694 3.616 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.194 4.922 4.076 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.899 3.380 4.519 1.00 0.00 H new ATOM 0 HG2 LYS A 8 7.208 5.759 5.776 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.551 5.487 6.276 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.818 2.907 6.249 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.943 3.998 7.032 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.037 4.217 7.850 1.00 0.00 H new ATOM 0 HE3 LYS A 8 5.924 2.815 8.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.245 4.718 9.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.718 4.293 9.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.858 5.651 8.633 1.00 0.00 H new ATOM 149 N GLY A 9 8.815 2.943 2.782 1.00 0.00 N ATOM 150 CA GLY A 9 9.883 1.924 3.023 1.00 0.00 C ATOM 151 C GLY A 9 9.370 0.943 4.079 1.00 0.00 C ATOM 152 O GLY A 9 10.122 0.408 4.871 1.00 0.00 O ATOM 0 H GLY A 9 8.466 2.989 1.825 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.124 1.398 2.099 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.800 2.406 3.363 1.00 0.00 H new ATOM 156 N ARG A 10 8.077 0.734 4.101 1.00 0.00 N ATOM 157 CA ARG A 10 7.472 -0.177 5.107 1.00 0.00 C ATOM 158 C ARG A 10 7.561 -1.639 4.649 1.00 0.00 C ATOM 159 O ARG A 10 7.381 -2.547 5.439 1.00 0.00 O ATOM 160 CB ARG A 10 6.000 0.286 5.215 1.00 0.00 C ATOM 161 CG ARG A 10 5.138 -0.809 5.860 1.00 0.00 C ATOM 162 CD ARG A 10 3.854 -0.191 6.419 1.00 0.00 C ATOM 163 NE ARG A 10 3.088 -1.337 7.001 1.00 0.00 N ATOM 164 CZ ARG A 10 2.141 -1.146 7.900 1.00 0.00 C ATOM 165 NH1 ARG A 10 1.817 0.058 8.313 1.00 0.00 N ATOM 166 NH2 ARG A 10 1.507 -2.178 8.387 1.00 0.00 N ATOM 0 H ARG A 10 7.413 1.162 3.456 1.00 0.00 H new ATOM 0 HA ARG A 10 7.987 -0.134 6.067 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.942 1.199 5.808 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.614 0.524 4.224 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.894 -1.575 5.123 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.694 -1.300 6.658 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.076 0.560 7.177 1.00 0.00 H new ATOM 0 HD3 ARG A 10 3.283 0.307 5.635 1.00 0.00 H new ATOM 0 HE ARG A 10 3.302 -2.286 6.696 1.00 0.00 H new ATOM 0 HH11 ARG A 10 2.301 0.873 7.938 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.081 0.178 9.009 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.746 -3.118 8.072 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.773 -2.044 9.082 1.00 0.00 H new ATOM 180 N THR A 11 7.798 -1.878 3.384 1.00 0.00 N ATOM 181 CA THR A 11 7.851 -3.284 2.874 1.00 0.00 C ATOM 182 C THR A 11 6.453 -3.905 3.007 1.00 0.00 C ATOM 183 O THR A 11 5.721 -3.599 3.931 1.00 0.00 O ATOM 184 CB THR A 11 8.938 -4.022 3.712 1.00 0.00 C ATOM 185 OG1 THR A 11 9.965 -4.473 2.842 1.00 0.00 O ATOM 186 CG2 THR A 11 8.353 -5.231 4.460 1.00 0.00 C ATOM 0 H THR A 11 7.958 -1.158 2.679 1.00 0.00 H new ATOM 0 HA THR A 11 8.122 -3.351 1.820 1.00 0.00 H new ATOM 0 HB THR A 11 9.332 -3.322 4.449 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.654 -4.937 3.362 1.00 0.00 H new ATOM 0 HG21 THR A 11 9.141 -5.720 5.033 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.567 -4.895 5.137 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.936 -5.936 3.741 1.00 0.00 H new ATOM 194 N PHE A 12 6.083 -4.774 2.103 1.00 0.00 N ATOM 195 CA PHE A 12 4.735 -5.399 2.192 1.00 0.00 C ATOM 196 C PHE A 12 4.766 -6.852 1.724 1.00 0.00 C ATOM 197 O PHE A 12 5.335 -7.179 0.700 1.00 0.00 O ATOM 198 CB PHE A 12 3.851 -4.535 1.294 1.00 0.00 C ATOM 199 CG PHE A 12 3.350 -3.374 2.111 1.00 0.00 C ATOM 200 CD1 PHE A 12 4.121 -2.213 2.232 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.118 -3.468 2.755 1.00 0.00 C ATOM 202 CE1 PHE A 12 3.650 -1.138 2.998 1.00 0.00 C ATOM 203 CE2 PHE A 12 1.647 -2.402 3.525 1.00 0.00 C ATOM 204 CZ PHE A 12 2.411 -1.237 3.644 1.00 0.00 C ATOM 0 H PHE A 12 6.653 -5.075 1.313 1.00 0.00 H new ATOM 0 HA PHE A 12 4.362 -5.435 3.216 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.416 -4.179 0.433 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.015 -5.118 0.908 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.078 -2.145 1.736 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.526 -4.366 2.659 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.239 -0.238 3.090 1.00 0.00 H new ATOM 0 HE2 PHE A 12 0.694 -2.478 4.028 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.045 -0.411 4.236 1.00 0.00 H new ATOM 214 N SER A 13 4.154 -7.726 2.481 1.00 0.00 N ATOM 215 CA SER A 13 4.133 -9.167 2.103 1.00 0.00 C ATOM 216 C SER A 13 3.336 -9.356 0.812 1.00 0.00 C ATOM 217 O SER A 13 3.573 -10.286 0.064 1.00 0.00 O ATOM 218 CB SER A 13 3.449 -9.883 3.268 1.00 0.00 C ATOM 219 OG SER A 13 3.497 -11.288 3.050 1.00 0.00 O ATOM 0 H SER A 13 3.666 -7.500 3.348 1.00 0.00 H new ATOM 0 HA SER A 13 5.134 -9.560 1.923 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.945 -9.632 4.206 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.414 -9.552 3.356 1.00 0.00 H new ATOM 0 HG SER A 13 3.060 -11.750 3.796 1.00 0.00 H new ATOM 225 N ASN A 14 2.394 -8.481 0.543 1.00 0.00 N ATOM 226 CA ASN A 14 1.591 -8.618 -0.703 1.00 0.00 C ATOM 227 C ASN A 14 1.137 -7.258 -1.221 1.00 0.00 C ATOM 228 O ASN A 14 0.856 -6.352 -0.458 1.00 0.00 O ATOM 229 CB ASN A 14 0.388 -9.475 -0.314 1.00 0.00 C ATOM 230 CG ASN A 14 0.836 -10.921 -0.094 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.128 -11.628 -1.039 1.00 0.00 O ATOM 232 ND2 ASN A 14 0.905 -11.393 1.120 1.00 0.00 N ATOM 0 H ASN A 14 2.152 -7.684 1.132 1.00 0.00 H new ATOM 0 HA ASN A 14 2.174 -9.070 -1.506 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.071 -9.084 0.594 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.369 -9.434 -1.097 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.204 -12.356 1.277 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.660 -10.800 1.913 1.00 0.00 H new ATOM 239 N GLU A 15 1.056 -7.115 -2.521 1.00 0.00 N ATOM 240 CA GLU A 15 0.609 -5.817 -3.103 1.00 0.00 C ATOM 241 C GLU A 15 -0.842 -5.553 -2.731 1.00 0.00 C ATOM 242 O GLU A 15 -1.272 -4.419 -2.637 1.00 0.00 O ATOM 243 CB GLU A 15 0.762 -5.959 -4.618 1.00 0.00 C ATOM 244 CG GLU A 15 0.602 -4.582 -5.277 1.00 0.00 C ATOM 245 CD GLU A 15 -0.796 -4.460 -5.889 1.00 0.00 C ATOM 246 OE1 GLU A 15 -1.751 -4.803 -5.210 1.00 0.00 O ATOM 247 OE2 GLU A 15 -0.888 -4.026 -7.025 1.00 0.00 O ATOM 0 H GLU A 15 1.280 -7.841 -3.201 1.00 0.00 H new ATOM 0 HA GLU A 15 1.196 -4.980 -2.726 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.739 -6.378 -4.858 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.014 -6.650 -5.007 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.756 -3.795 -4.539 1.00 0.00 H new ATOM 0 HG3 GLU A 15 1.360 -4.448 -6.049 1.00 0.00 H new ATOM 254 N LYS A 16 -1.595 -6.595 -2.490 1.00 0.00 N ATOM 255 CA LYS A 16 -3.022 -6.417 -2.088 1.00 0.00 C ATOM 256 C LYS A 16 -3.072 -5.565 -0.820 1.00 0.00 C ATOM 257 O LYS A 16 -3.979 -4.782 -0.611 1.00 0.00 O ATOM 258 CB LYS A 16 -3.553 -7.825 -1.819 1.00 0.00 C ATOM 259 CG LYS A 16 -5.082 -7.809 -1.850 1.00 0.00 C ATOM 260 CD LYS A 16 -5.570 -8.177 -3.253 1.00 0.00 C ATOM 261 CE LYS A 16 -5.878 -9.675 -3.310 1.00 0.00 C ATOM 262 NZ LYS A 16 -5.981 -9.991 -4.762 1.00 0.00 N ATOM 0 H LYS A 16 -1.282 -7.564 -2.554 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.618 -5.917 -2.851 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.171 -8.518 -2.568 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.202 -8.178 -0.849 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.478 -8.514 -1.119 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.451 -6.822 -1.573 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.462 -7.602 -3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -4.810 -7.923 -3.992 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.090 -10.259 -2.834 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.806 -9.907 -2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.191 -11.002 -4.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.743 -9.426 -5.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.080 -9.766 -5.231 1.00 0.00 H new ATOM 276 N GLU A 17 -2.065 -5.697 0.005 1.00 0.00 N ATOM 277 CA GLU A 17 -1.991 -4.883 1.247 1.00 0.00 C ATOM 278 C GLU A 17 -1.552 -3.468 0.881 1.00 0.00 C ATOM 279 O GLU A 17 -1.922 -2.507 1.529 1.00 0.00 O ATOM 280 CB GLU A 17 -0.919 -5.561 2.105 1.00 0.00 C ATOM 281 CG GLU A 17 -1.582 -6.450 3.169 1.00 0.00 C ATOM 282 CD GLU A 17 -1.208 -7.916 2.929 1.00 0.00 C ATOM 283 OE1 GLU A 17 -0.174 -8.332 3.426 1.00 0.00 O ATOM 284 OE2 GLU A 17 -1.962 -8.596 2.254 1.00 0.00 O ATOM 0 H GLU A 17 -1.286 -6.341 -0.133 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.945 -4.819 1.771 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.263 -6.162 1.475 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.296 -4.807 2.586 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.261 -6.142 4.164 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.665 -6.331 3.132 1.00 0.00 H new ATOM 291 N LEU A 18 -0.773 -3.334 -0.170 1.00 0.00 N ATOM 292 CA LEU A 18 -0.323 -1.978 -0.594 1.00 0.00 C ATOM 293 C LEU A 18 -1.541 -1.148 -0.972 1.00 0.00 C ATOM 294 O LEU A 18 -1.559 0.045 -0.797 1.00 0.00 O ATOM 295 CB LEU A 18 0.585 -2.180 -1.817 1.00 0.00 C ATOM 296 CG LEU A 18 1.922 -1.433 -1.627 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.687 0.047 -1.284 1.00 0.00 C ATOM 298 CD2 LEU A 18 2.713 -2.103 -0.505 1.00 0.00 C ATOM 0 H LEU A 18 -0.434 -4.104 -0.746 1.00 0.00 H new ATOM 0 HA LEU A 18 0.212 -1.459 0.201 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.774 -3.243 -1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.083 -1.817 -2.714 1.00 0.00 H new ATOM 0 HG LEU A 18 2.483 -1.478 -2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.647 0.548 -1.156 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.134 0.524 -2.093 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.114 0.120 -0.360 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.659 -1.581 -0.365 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.137 -2.065 0.419 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.908 -3.143 -0.768 1.00 0.00 H new ATOM 310 N ARG A 19 -2.567 -1.787 -1.477 1.00 0.00 N ATOM 311 CA ARG A 19 -3.813 -1.050 -1.858 1.00 0.00 C ATOM 312 C ARG A 19 -4.347 -0.298 -0.641 1.00 0.00 C ATOM 313 O ARG A 19 -4.514 0.907 -0.654 1.00 0.00 O ATOM 314 CB ARG A 19 -4.802 -2.143 -2.279 1.00 0.00 C ATOM 315 CG ARG A 19 -4.290 -2.861 -3.532 1.00 0.00 C ATOM 316 CD ARG A 19 -4.154 -1.858 -4.676 1.00 0.00 C ATOM 317 NE ARG A 19 -4.612 -2.592 -5.895 1.00 0.00 N ATOM 318 CZ ARG A 19 -5.890 -2.834 -6.114 1.00 0.00 C ATOM 319 NH1 ARG A 19 -6.819 -2.437 -5.275 1.00 0.00 N ATOM 320 NH2 ARG A 19 -6.239 -3.484 -7.190 1.00 0.00 N ATOM 0 H ARG A 19 -2.596 -2.793 -1.643 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.647 -0.322 -2.652 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.932 -2.859 -1.468 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.780 -1.703 -2.476 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.327 -3.328 -3.328 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.978 -3.658 -3.813 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.763 -0.972 -4.498 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.123 -1.520 -4.783 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.921 -2.913 -6.573 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.559 -1.928 -4.430 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.800 -2.637 -5.468 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.527 -3.798 -7.849 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.224 -3.678 -7.372 1.00 0.00 H new ATOM 334 N ASP A 20 -4.590 -1.018 0.419 1.00 0.00 N ATOM 335 CA ASP A 20 -5.091 -0.384 1.678 1.00 0.00 C ATOM 336 C ASP A 20 -4.086 0.655 2.164 1.00 0.00 C ATOM 337 O ASP A 20 -4.454 1.737 2.580 1.00 0.00 O ATOM 338 CB ASP A 20 -5.215 -1.532 2.681 1.00 0.00 C ATOM 339 CG ASP A 20 -6.623 -2.123 2.610 1.00 0.00 C ATOM 340 OD1 ASP A 20 -7.129 -2.265 1.508 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.172 -2.425 3.656 1.00 0.00 O ATOM 0 H ASP A 20 -4.463 -2.029 0.470 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.042 0.130 1.540 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.475 -2.302 2.462 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.011 -1.171 3.689 1.00 0.00 H new ATOM 346 N PHE A 21 -2.821 0.345 2.082 1.00 0.00 N ATOM 347 CA PHE A 21 -1.790 1.331 2.506 1.00 0.00 C ATOM 348 C PHE A 21 -1.781 2.499 1.519 1.00 0.00 C ATOM 349 O PHE A 21 -1.449 3.618 1.861 1.00 0.00 O ATOM 350 CB PHE A 21 -0.456 0.582 2.463 1.00 0.00 C ATOM 351 CG PHE A 21 0.522 1.263 3.395 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.163 1.524 4.725 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.789 1.632 2.929 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.067 2.154 5.586 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.693 2.263 3.794 1.00 0.00 C ATOM 356 CZ PHE A 21 2.333 2.523 5.121 1.00 0.00 C ATOM 0 H PHE A 21 -2.459 -0.545 1.741 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.982 1.734 3.501 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.598 -0.457 2.760 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.063 0.572 1.447 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.814 1.238 5.085 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.069 1.431 1.906 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.787 2.355 6.610 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.671 2.550 3.435 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.032 3.008 5.786 1.00 0.00 H new ATOM 366 N LEU A 22 -2.154 2.239 0.293 1.00 0.00 N ATOM 367 CA LEU A 22 -2.186 3.315 -0.738 1.00 0.00 C ATOM 368 C LEU A 22 -3.272 4.328 -0.373 1.00 0.00 C ATOM 369 O LEU A 22 -3.160 5.502 -0.667 1.00 0.00 O ATOM 370 CB LEU A 22 -2.507 2.607 -2.062 1.00 0.00 C ATOM 371 CG LEU A 22 -1.338 2.756 -3.047 1.00 0.00 C ATOM 372 CD1 LEU A 22 -0.050 2.150 -2.460 1.00 0.00 C ATOM 373 CD2 LEU A 22 -1.693 2.024 -4.344 1.00 0.00 C ATOM 0 H LEU A 22 -2.440 1.318 -0.040 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.245 3.861 -0.809 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.704 1.551 -1.878 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.413 3.029 -2.497 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.167 3.815 -3.239 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.765 2.266 -3.174 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.204 2.663 -1.533 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.206 1.090 -2.257 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.871 2.121 -5.053 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.865 0.969 -4.131 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.596 2.460 -4.772 1.00 0.00 H new ATOM 385 N GLU A 23 -4.315 3.883 0.297 1.00 0.00 N ATOM 386 CA GLU A 23 -5.396 4.829 0.716 1.00 0.00 C ATOM 387 C GLU A 23 -4.779 5.900 1.617 1.00 0.00 C ATOM 388 O GLU A 23 -5.132 7.062 1.563 1.00 0.00 O ATOM 389 CB GLU A 23 -6.405 3.982 1.495 1.00 0.00 C ATOM 390 CG GLU A 23 -7.116 3.026 0.536 1.00 0.00 C ATOM 391 CD GLU A 23 -8.474 2.633 1.119 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.150 3.506 1.637 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.816 1.464 1.038 1.00 0.00 O ATOM 0 H GLU A 23 -4.460 2.911 0.569 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.876 5.328 -0.126 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -5.896 3.418 2.277 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.132 4.626 1.989 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.250 3.502 -0.436 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.507 2.137 0.374 1.00 0.00 H new ATOM 400 N THR A 24 -3.822 5.501 2.417 1.00 0.00 N ATOM 401 CA THR A 24 -3.122 6.479 3.306 1.00 0.00 C ATOM 402 C THR A 24 -1.806 6.901 2.639 1.00 0.00 C ATOM 403 O THR A 24 -0.760 6.956 3.255 1.00 0.00 O ATOM 404 CB THR A 24 -2.873 5.742 4.629 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.218 6.618 5.537 1.00 0.00 O ATOM 406 CG2 THR A 24 -1.998 4.507 4.395 1.00 0.00 C ATOM 0 H THR A 24 -3.494 4.538 2.493 1.00 0.00 H new ATOM 0 HA THR A 24 -3.703 7.384 3.482 1.00 0.00 H new ATOM 0 HB THR A 24 -3.830 5.423 5.043 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.450 7.035 5.093 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.830 3.995 5.343 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.499 3.832 3.702 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.041 4.814 3.974 1.00 0.00 H new ATOM 414 N PHE A 25 -1.876 7.187 1.370 1.00 0.00 N ATOM 415 CA PHE A 25 -0.673 7.601 0.589 1.00 0.00 C ATOM 416 C PHE A 25 -0.878 9.028 0.087 1.00 0.00 C ATOM 417 O PHE A 25 -0.016 9.880 0.205 1.00 0.00 O ATOM 418 CB PHE A 25 -0.653 6.605 -0.578 1.00 0.00 C ATOM 419 CG PHE A 25 0.720 6.464 -1.207 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.589 7.556 -1.318 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.098 5.223 -1.728 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.828 7.402 -1.955 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.328 5.063 -2.353 1.00 0.00 C ATOM 424 CZ PHE A 25 3.197 6.154 -2.473 1.00 0.00 C ATOM 0 H PHE A 25 -2.738 7.151 0.826 1.00 0.00 H new ATOM 0 HA PHE A 25 0.257 7.593 1.157 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -0.987 5.630 -0.223 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.364 6.928 -1.338 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.305 8.516 -0.913 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.427 4.381 -1.644 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.497 8.245 -2.046 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.614 4.098 -2.746 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.151 6.034 -2.965 1.00 0.00 H new ATOM 434 N THR A 26 -2.027 9.281 -0.459 1.00 0.00 N ATOM 435 CA THR A 26 -2.340 10.645 -0.979 1.00 0.00 C ATOM 436 C THR A 26 -3.571 11.212 -0.266 1.00 0.00 C ATOM 437 O THR A 26 -4.314 11.997 -0.827 1.00 0.00 O ATOM 438 CB THR A 26 -2.626 10.446 -2.467 1.00 0.00 C ATOM 439 OG1 THR A 26 -3.694 9.523 -2.623 1.00 0.00 O ATOM 440 CG2 THR A 26 -1.375 9.904 -3.162 1.00 0.00 C ATOM 0 H THR A 26 -2.775 8.597 -0.571 1.00 0.00 H new ATOM 0 HA THR A 26 -1.524 11.348 -0.812 1.00 0.00 H new ATOM 0 HB THR A 26 -2.902 11.401 -2.915 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.880 9.396 -3.577 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.581 9.763 -4.223 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.556 10.613 -3.042 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.096 8.949 -2.716 1.00 0.00 H new ATOM 448 N GLY A 27 -3.789 10.820 0.963 1.00 0.00 N ATOM 449 CA GLY A 27 -4.970 11.331 1.721 1.00 0.00 C ATOM 450 C GLY A 27 -6.258 10.832 1.062 1.00 0.00 C ATOM 451 O GLY A 27 -7.200 11.580 0.880 1.00 0.00 O ATOM 0 H GLY A 27 -3.198 10.166 1.476 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -4.925 10.993 2.756 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.958 12.421 1.741 1.00 0.00 H new ATOM 455 N ARG A 28 -6.303 9.574 0.705 1.00 0.00 N ATOM 456 CA ARG A 28 -7.528 9.017 0.058 1.00 0.00 C ATOM 457 C ARG A 28 -8.293 8.134 1.048 1.00 0.00 C ATOM 458 O ARG A 28 -7.664 7.292 1.667 1.00 0.00 O ATOM 459 CB ARG A 28 -7.013 8.187 -1.118 1.00 0.00 C ATOM 460 CG ARG A 28 -8.195 7.721 -1.971 1.00 0.00 C ATOM 461 CD ARG A 28 -7.679 7.135 -3.288 1.00 0.00 C ATOM 462 NE ARG A 28 -8.617 7.649 -4.333 1.00 0.00 N ATOM 463 CZ ARG A 28 -9.848 7.188 -4.439 1.00 0.00 C ATOM 464 NH1 ARG A 28 -10.304 6.252 -3.637 1.00 0.00 N ATOM 465 NH2 ARG A 28 -10.632 7.672 -5.363 1.00 0.00 N ATOM 466 OXT ARG A 28 -9.494 8.313 1.166 1.00 0.00 O ATOM 0 H ARG A 28 -5.542 8.907 0.834 1.00 0.00 H new ATOM 0 HA ARG A 28 -8.216 9.798 -0.267 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -6.326 8.780 -1.722 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -6.453 7.326 -0.752 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -8.774 6.972 -1.430 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.864 8.558 -2.171 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.655 7.451 -3.487 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -7.676 6.045 -3.261 1.00 0.00 H new ATOM 0 HE ARG A 28 -8.298 8.372 -4.978 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.701 5.864 -2.911 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -11.260 5.913 -3.741 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -10.290 8.398 -5.993 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -11.586 7.324 -5.456 1.00 0.00 H new TER 480 ARG A 28