USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 203 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= -0.0681 X(o=-0.068,f=0.00041) USER MOD Set 2.1: A 4 THR OG1 : rot 69:sc= 0.285 USER MOD Set 2.2: A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -49:sc= 0.763 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 10.231 -8.932 -1.920 1.00 0.00 N ATOM 26 CA PRO A 2 8.927 -8.449 -1.403 1.00 0.00 C ATOM 27 C PRO A 2 8.638 -7.035 -1.916 1.00 0.00 C ATOM 28 O PRO A 2 9.504 -6.376 -2.460 1.00 0.00 O ATOM 29 CB PRO A 2 9.115 -8.448 0.112 1.00 0.00 C ATOM 30 CG PRO A 2 10.590 -8.321 0.321 1.00 0.00 C ATOM 31 CD PRO A 2 11.264 -8.952 -0.869 1.00 0.00 C ATOM 0 HA PRO A 2 8.087 -9.067 -1.722 1.00 0.00 H new ATOM 0 HB2 PRO A 2 8.578 -7.620 0.575 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.731 -9.366 0.558 1.00 0.00 H new ATOM 0 HG2 PRO A 2 10.877 -7.274 0.415 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.892 -8.818 1.243 1.00 0.00 H new ATOM 0 HD2 PRO A 2 12.149 -8.391 -1.169 1.00 0.00 H new ATOM 0 HD3 PRO A 2 11.590 -9.969 -0.650 1.00 0.00 H new ATOM 39 N TYR A 3 7.429 -6.568 -1.743 1.00 0.00 N ATOM 40 CA TYR A 3 7.070 -5.200 -2.213 1.00 0.00 C ATOM 41 C TYR A 3 7.539 -4.163 -1.195 1.00 0.00 C ATOM 42 O TYR A 3 8.166 -4.491 -0.206 1.00 0.00 O ATOM 43 CB TYR A 3 5.546 -5.220 -2.302 1.00 0.00 C ATOM 44 CG TYR A 3 4.991 -4.493 -3.512 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.755 -3.591 -4.275 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.663 -4.736 -3.857 1.00 0.00 C ATOM 47 CE1 TYR A 3 5.177 -2.944 -5.373 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.088 -4.092 -4.950 1.00 0.00 C ATOM 49 CZ TYR A 3 3.844 -3.194 -5.711 1.00 0.00 C ATOM 50 OH TYR A 3 3.273 -2.557 -6.794 1.00 0.00 O ATOM 0 H TYR A 3 6.671 -7.081 -1.293 1.00 0.00 H new ATOM 0 HA TYR A 3 7.534 -4.941 -3.165 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.207 -6.256 -2.326 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.133 -4.770 -1.399 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.785 -3.398 -4.014 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.075 -5.429 -3.273 1.00 0.00 H new ATOM 0 HE1 TYR A 3 5.761 -2.251 -5.960 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.058 -4.286 -5.210 1.00 0.00 H new ATOM 0 HH TYR A 3 2.341 -2.845 -6.889 1.00 0.00 H new ATOM 60 N THR A 4 7.250 -2.905 -1.437 1.00 0.00 N ATOM 61 CA THR A 4 7.681 -1.824 -0.504 1.00 0.00 C ATOM 62 C THR A 4 7.206 -0.462 -1.046 1.00 0.00 C ATOM 63 O THR A 4 6.749 0.382 -0.300 1.00 0.00 O ATOM 64 CB THR A 4 9.231 -1.960 -0.421 1.00 0.00 C ATOM 65 OG1 THR A 4 9.592 -2.343 0.897 1.00 0.00 O ATOM 66 CG2 THR A 4 9.931 -0.656 -0.764 1.00 0.00 C ATOM 0 H THR A 4 6.728 -2.582 -2.252 1.00 0.00 H new ATOM 0 HA THR A 4 7.251 -1.902 0.495 1.00 0.00 H new ATOM 0 HB THR A 4 9.543 -2.713 -1.145 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.296 -3.262 1.063 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.010 -0.793 -0.694 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.668 -0.358 -1.779 1.00 0.00 H new ATOM 0 HG23 THR A 4 9.618 0.120 -0.065 1.00 0.00 H new ATOM 74 N ALA A 5 7.329 -0.244 -2.337 1.00 0.00 N ATOM 75 CA ALA A 5 6.916 1.068 -2.942 1.00 0.00 C ATOM 76 C ALA A 5 7.803 2.175 -2.385 1.00 0.00 C ATOM 77 O ALA A 5 8.112 2.189 -1.208 1.00 0.00 O ATOM 78 CB ALA A 5 5.449 1.314 -2.537 1.00 0.00 C ATOM 0 H ALA A 5 7.700 -0.923 -3.002 1.00 0.00 H new ATOM 0 HA ALA A 5 7.016 1.054 -4.027 1.00 0.00 H new ATOM 0 HB1 ALA A 5 5.109 2.260 -2.958 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.826 0.504 -2.916 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.373 1.352 -1.450 1.00 0.00 H new ATOM 84 N ARG A 6 8.209 3.109 -3.200 1.00 0.00 N ATOM 85 CA ARG A 6 9.059 4.219 -2.690 1.00 0.00 C ATOM 86 C ARG A 6 8.204 5.182 -1.848 1.00 0.00 C ATOM 87 O ARG A 6 8.172 6.371 -2.095 1.00 0.00 O ATOM 88 CB ARG A 6 9.628 4.909 -3.941 1.00 0.00 C ATOM 89 CG ARG A 6 8.506 5.512 -4.804 1.00 0.00 C ATOM 90 CD ARG A 6 9.122 6.119 -6.066 1.00 0.00 C ATOM 91 NE ARG A 6 9.142 5.009 -7.062 1.00 0.00 N ATOM 92 CZ ARG A 6 9.961 5.023 -8.096 1.00 0.00 C ATOM 93 NH1 ARG A 6 10.784 6.025 -8.311 1.00 0.00 N ATOM 94 NH2 ARG A 6 9.948 4.021 -8.932 1.00 0.00 N ATOM 0 H ARG A 6 7.989 3.151 -4.195 1.00 0.00 H new ATOM 0 HA ARG A 6 9.863 3.870 -2.043 1.00 0.00 H new ATOM 0 HB2 ARG A 6 10.322 5.694 -3.642 1.00 0.00 H new ATOM 0 HB3 ARG A 6 10.196 4.189 -4.530 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.781 4.743 -5.071 1.00 0.00 H new ATOM 0 HG3 ARG A 6 7.968 6.276 -4.243 1.00 0.00 H new ATOM 0 HD2 ARG A 6 8.532 6.961 -6.427 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.127 6.493 -5.873 1.00 0.00 H new ATOM 0 HE ARG A 6 8.507 4.220 -6.941 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.800 6.818 -7.670 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.407 6.009 -9.119 1.00 0.00 H new ATOM 0 HH21 ARG A 6 9.310 3.240 -8.782 1.00 0.00 H new ATOM 0 HH22 ARG A 6 10.576 4.019 -9.736 1.00 0.00 H new ATOM 108 N ILE A 7 7.515 4.673 -0.846 1.00 0.00 N ATOM 109 CA ILE A 7 6.662 5.541 0.001 1.00 0.00 C ATOM 110 C ILE A 7 6.656 5.014 1.435 1.00 0.00 C ATOM 111 O ILE A 7 6.365 3.860 1.666 1.00 0.00 O ATOM 112 CB ILE A 7 5.252 5.430 -0.599 1.00 0.00 C ATOM 113 CG1 ILE A 7 5.224 6.053 -2.000 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.241 6.158 0.298 1.00 0.00 C ATOM 115 CD1 ILE A 7 5.437 4.964 -3.057 1.00 0.00 C ATOM 0 H ILE A 7 7.515 3.686 -0.587 1.00 0.00 H new ATOM 0 HA ILE A 7 7.018 6.571 0.025 1.00 0.00 H new ATOM 0 HB ILE A 7 4.985 4.375 -0.667 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.270 6.553 -2.167 1.00 0.00 H new ATOM 0 HG13 ILE A 7 6.001 6.813 -2.086 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.244 6.074 -0.135 1.00 0.00 H new ATOM 0 HG22 ILE A 7 4.245 5.707 1.290 1.00 0.00 H new ATOM 0 HG23 ILE A 7 4.515 7.210 0.376 1.00 0.00 H new ATOM 0 HD11 ILE A 7 5.416 5.412 -4.050 1.00 0.00 H new ATOM 0 HD12 ILE A 7 6.402 4.484 -2.896 1.00 0.00 H new ATOM 0 HD13 ILE A 7 4.644 4.220 -2.978 1.00 0.00 H new ATOM 127 N LYS A 8 6.928 5.866 2.396 1.00 0.00 N ATOM 128 CA LYS A 8 6.901 5.450 3.841 1.00 0.00 C ATOM 129 C LYS A 8 7.969 4.395 4.165 1.00 0.00 C ATOM 130 O LYS A 8 8.844 4.622 4.978 1.00 0.00 O ATOM 131 CB LYS A 8 5.489 4.882 4.079 1.00 0.00 C ATOM 132 CG LYS A 8 5.206 4.808 5.583 1.00 0.00 C ATOM 133 CD LYS A 8 5.221 6.218 6.179 1.00 0.00 C ATOM 134 CE LYS A 8 4.371 6.245 7.452 1.00 0.00 C ATOM 135 NZ LYS A 8 5.320 5.926 8.556 1.00 0.00 N ATOM 0 H LYS A 8 7.171 6.844 2.241 1.00 0.00 H new ATOM 0 HA LYS A 8 7.122 6.298 4.489 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.746 5.513 3.591 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.406 3.890 3.635 1.00 0.00 H new ATOM 0 HG2 LYS A 8 4.238 4.339 5.758 1.00 0.00 H new ATOM 0 HG3 LYS A 8 5.955 4.187 6.074 1.00 0.00 H new ATOM 0 HD2 LYS A 8 6.244 6.517 6.406 1.00 0.00 H new ATOM 0 HD3 LYS A 8 4.833 6.934 5.455 1.00 0.00 H new ATOM 0 HE2 LYS A 8 3.910 7.222 7.598 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.563 5.515 7.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.810 5.926 9.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.739 4.988 8.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.074 6.642 8.583 1.00 0.00 H new ATOM 149 N GLY A 9 7.880 3.241 3.564 1.00 0.00 N ATOM 150 CA GLY A 9 8.856 2.153 3.856 1.00 0.00 C ATOM 151 C GLY A 9 8.160 1.129 4.753 1.00 0.00 C ATOM 152 O GLY A 9 8.757 0.538 5.630 1.00 0.00 O ATOM 0 H GLY A 9 7.166 3.003 2.876 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.193 1.684 2.932 1.00 0.00 H new ATOM 0 HA3 GLY A 9 9.740 2.555 4.350 1.00 0.00 H new ATOM 156 N ARG A 10 6.884 0.936 4.533 1.00 0.00 N ATOM 157 CA ARG A 10 6.102 -0.032 5.364 1.00 0.00 C ATOM 158 C ARG A 10 6.152 -1.442 4.754 1.00 0.00 C ATOM 159 O ARG A 10 5.624 -2.380 5.324 1.00 0.00 O ATOM 160 CB ARG A 10 4.666 0.549 5.357 1.00 0.00 C ATOM 161 CG ARG A 10 3.611 -0.555 5.534 1.00 0.00 C ATOM 162 CD ARG A 10 2.220 0.073 5.658 1.00 0.00 C ATOM 163 NE ARG A 10 2.235 0.816 6.960 1.00 0.00 N ATOM 164 CZ ARG A 10 1.223 1.577 7.328 1.00 0.00 C ATOM 165 NH1 ARG A 10 0.157 1.717 6.574 1.00 0.00 N ATOM 166 NH2 ARG A 10 1.281 2.204 8.470 1.00 0.00 N ATOM 0 H ARG A 10 6.346 1.411 3.808 1.00 0.00 H new ATOM 0 HA ARG A 10 6.495 -0.143 6.375 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.565 1.282 6.157 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.490 1.075 4.419 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.638 -1.236 4.684 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.834 -1.145 6.423 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.016 0.745 4.824 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.442 -0.690 5.650 1.00 0.00 H new ATOM 0 HE ARG A 10 3.045 0.731 7.574 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.098 1.231 5.679 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.612 2.312 6.883 1.00 0.00 H new ATOM 0 HH21 ARG A 10 2.102 2.103 9.066 1.00 0.00 H new ATOM 0 HH22 ARG A 10 0.505 2.796 8.767 1.00 0.00 H new ATOM 180 N THR A 11 6.754 -1.605 3.604 1.00 0.00 N ATOM 181 CA THR A 11 6.801 -2.952 2.957 1.00 0.00 C ATOM 182 C THR A 11 5.377 -3.371 2.568 1.00 0.00 C ATOM 183 O THR A 11 4.433 -3.136 3.298 1.00 0.00 O ATOM 184 CB THR A 11 7.457 -3.924 3.987 1.00 0.00 C ATOM 185 OG1 THR A 11 8.673 -4.417 3.443 1.00 0.00 O ATOM 186 CG2 THR A 11 6.536 -5.116 4.312 1.00 0.00 C ATOM 0 H THR A 11 7.217 -0.861 3.083 1.00 0.00 H new ATOM 0 HA THR A 11 7.390 -2.958 2.040 1.00 0.00 H new ATOM 0 HB THR A 11 7.637 -3.372 4.910 1.00 0.00 H new ATOM 0 HG1 THR A 11 9.094 -5.028 4.083 1.00 0.00 H new ATOM 0 HG21 THR A 11 7.028 -5.770 5.032 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.601 -4.749 4.735 1.00 0.00 H new ATOM 0 HG23 THR A 11 6.327 -5.674 3.399 1.00 0.00 H new ATOM 194 N PHE A 12 5.231 -4.014 1.446 1.00 0.00 N ATOM 195 CA PHE A 12 3.883 -4.477 1.018 1.00 0.00 C ATOM 196 C PHE A 12 4.001 -5.888 0.463 1.00 0.00 C ATOM 197 O PHE A 12 3.627 -6.155 -0.659 1.00 0.00 O ATOM 198 CB PHE A 12 3.420 -3.449 -0.031 1.00 0.00 C ATOM 199 CG PHE A 12 3.313 -2.111 0.656 1.00 0.00 C ATOM 200 CD1 PHE A 12 2.504 -1.981 1.788 1.00 0.00 C ATOM 201 CD2 PHE A 12 4.038 -1.012 0.176 1.00 0.00 C ATOM 202 CE1 PHE A 12 2.420 -0.754 2.446 1.00 0.00 C ATOM 203 CE2 PHE A 12 3.952 0.223 0.836 1.00 0.00 C ATOM 204 CZ PHE A 12 3.146 0.344 1.970 1.00 0.00 C ATOM 0 H PHE A 12 5.990 -4.240 0.804 1.00 0.00 H new ATOM 0 HA PHE A 12 3.155 -4.531 1.827 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.129 -3.399 -0.857 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.458 -3.740 -0.454 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.944 -2.830 2.153 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.661 -1.115 -0.700 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.796 -0.651 3.321 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.506 1.075 0.469 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.082 1.292 2.484 1.00 0.00 H new ATOM 214 N SER A 13 4.543 -6.784 1.284 1.00 0.00 N ATOM 215 CA SER A 13 4.759 -8.235 0.910 1.00 0.00 C ATOM 216 C SER A 13 3.768 -8.717 -0.147 1.00 0.00 C ATOM 217 O SER A 13 4.133 -9.390 -1.094 1.00 0.00 O ATOM 218 CB SER A 13 4.551 -9.004 2.214 1.00 0.00 C ATOM 219 OG SER A 13 5.030 -10.333 2.058 1.00 0.00 O ATOM 0 H SER A 13 4.853 -6.556 2.229 1.00 0.00 H new ATOM 0 HA SER A 13 5.747 -8.384 0.475 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.078 -8.509 3.029 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.494 -9.015 2.478 1.00 0.00 H new ATOM 0 HG SER A 13 4.899 -10.828 2.894 1.00 0.00 H new ATOM 225 N ASN A 14 2.528 -8.344 -0.004 1.00 0.00 N ATOM 226 CA ASN A 14 1.519 -8.737 -1.012 1.00 0.00 C ATOM 227 C ASN A 14 0.696 -7.517 -1.418 1.00 0.00 C ATOM 228 O ASN A 14 0.513 -6.597 -0.642 1.00 0.00 O ATOM 229 CB ASN A 14 0.645 -9.792 -0.334 1.00 0.00 C ATOM 230 CG ASN A 14 1.410 -11.113 -0.247 1.00 0.00 C ATOM 231 OD1 ASN A 14 1.290 -11.955 -1.113 1.00 0.00 O ATOM 232 ND2 ASN A 14 2.198 -11.332 0.771 1.00 0.00 N ATOM 0 H ASN A 14 2.174 -7.783 0.771 1.00 0.00 H new ATOM 0 HA ASN A 14 1.973 -9.133 -1.921 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.362 -9.458 0.664 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.278 -9.931 -0.897 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.712 -12.210 0.838 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.299 -10.625 1.499 1.00 0.00 H new ATOM 239 N GLU A 15 0.201 -7.497 -2.632 1.00 0.00 N ATOM 240 CA GLU A 15 -0.612 -6.327 -3.101 1.00 0.00 C ATOM 241 C GLU A 15 -1.735 -6.017 -2.106 1.00 0.00 C ATOM 242 O GLU A 15 -2.183 -4.892 -1.993 1.00 0.00 O ATOM 243 CB GLU A 15 -1.168 -6.742 -4.462 1.00 0.00 C ATOM 244 CG GLU A 15 -2.009 -5.605 -5.047 1.00 0.00 C ATOM 245 CD GLU A 15 -1.850 -5.582 -6.568 1.00 0.00 C ATOM 246 OE1 GLU A 15 -2.416 -6.447 -7.215 1.00 0.00 O ATOM 247 OE2 GLU A 15 -1.165 -4.700 -7.059 1.00 0.00 O ATOM 0 H GLU A 15 0.324 -8.240 -3.320 1.00 0.00 H new ATOM 0 HA GLU A 15 -0.017 -5.417 -3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.350 -6.988 -5.140 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.776 -7.640 -4.358 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.058 -5.741 -4.783 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.695 -4.651 -4.624 1.00 0.00 H new ATOM 254 N LYS A 16 -2.162 -7.004 -1.364 1.00 0.00 N ATOM 255 CA LYS A 16 -3.226 -6.777 -0.341 1.00 0.00 C ATOM 256 C LYS A 16 -2.748 -5.713 0.653 1.00 0.00 C ATOM 257 O LYS A 16 -3.534 -4.981 1.224 1.00 0.00 O ATOM 258 CB LYS A 16 -3.418 -8.125 0.357 1.00 0.00 C ATOM 259 CG LYS A 16 -4.752 -8.131 1.108 1.00 0.00 C ATOM 260 CD LYS A 16 -5.829 -8.792 0.241 1.00 0.00 C ATOM 261 CE LYS A 16 -6.750 -9.640 1.121 1.00 0.00 C ATOM 262 NZ LYS A 16 -8.032 -9.729 0.366 1.00 0.00 N ATOM 0 H LYS A 16 -1.818 -7.963 -1.422 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.161 -6.425 -0.777 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.399 -8.931 -0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.598 -8.306 1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.648 -8.670 2.050 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.046 -7.111 1.355 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.408 -8.030 -0.280 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.363 -9.416 -0.522 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.327 -10.629 1.297 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.898 -9.178 2.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.715 -10.297 0.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.415 -8.773 0.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.861 -10.179 -0.556 1.00 0.00 H new ATOM 276 N GLU A 17 -1.450 -5.605 0.832 1.00 0.00 N ATOM 277 CA GLU A 17 -0.893 -4.577 1.744 1.00 0.00 C ATOM 278 C GLU A 17 -0.997 -3.234 1.043 1.00 0.00 C ATOM 279 O GLU A 17 -1.337 -2.229 1.638 1.00 0.00 O ATOM 280 CB GLU A 17 0.578 -4.966 1.924 1.00 0.00 C ATOM 281 CG GLU A 17 0.941 -4.944 3.411 1.00 0.00 C ATOM 282 CD GLU A 17 0.758 -6.344 4.002 1.00 0.00 C ATOM 283 OE1 GLU A 17 1.435 -7.251 3.549 1.00 0.00 O ATOM 284 OE2 GLU A 17 -0.059 -6.484 4.897 1.00 0.00 O ATOM 0 H GLU A 17 -0.754 -6.196 0.376 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.408 -4.514 2.702 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.754 -5.960 1.512 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.217 -4.275 1.374 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.972 -4.615 3.540 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.310 -4.229 3.940 1.00 0.00 H new ATOM 291 N LEU A 18 -0.714 -3.224 -0.238 1.00 0.00 N ATOM 292 CA LEU A 18 -0.804 -1.959 -1.011 1.00 0.00 C ATOM 293 C LEU A 18 -2.235 -1.446 -0.949 1.00 0.00 C ATOM 294 O LEU A 18 -2.457 -0.299 -0.702 1.00 0.00 O ATOM 295 CB LEU A 18 -0.404 -2.302 -2.454 1.00 0.00 C ATOM 296 CG LEU A 18 0.873 -1.539 -2.843 1.00 0.00 C ATOM 297 CD1 LEU A 18 1.203 -1.830 -4.309 1.00 0.00 C ATOM 298 CD2 LEU A 18 0.674 -0.022 -2.656 1.00 0.00 C ATOM 0 H LEU A 18 -0.425 -4.041 -0.776 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.152 -1.182 -0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.239 -3.375 -2.549 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.214 -2.043 -3.136 1.00 0.00 H new ATOM 0 HG LEU A 18 1.691 -1.866 -2.201 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.108 -1.292 -4.592 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.361 -2.900 -4.441 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.375 -1.505 -4.940 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.588 0.502 -2.936 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.147 0.318 -3.287 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.440 0.188 -1.612 1.00 0.00 H new ATOM 310 N ARG A 19 -3.209 -2.306 -1.141 1.00 0.00 N ATOM 311 CA ARG A 19 -4.650 -1.866 -1.064 1.00 0.00 C ATOM 312 C ARG A 19 -4.889 -1.039 0.206 1.00 0.00 C ATOM 313 O ARG A 19 -5.389 0.069 0.154 1.00 0.00 O ATOM 314 CB ARG A 19 -5.445 -3.167 -1.007 1.00 0.00 C ATOM 315 CG ARG A 19 -5.995 -3.505 -2.398 1.00 0.00 C ATOM 316 CD ARG A 19 -7.491 -3.195 -2.437 1.00 0.00 C ATOM 317 NE ARG A 19 -7.751 -2.667 -3.813 1.00 0.00 N ATOM 318 CZ ARG A 19 -8.846 -1.988 -4.091 1.00 0.00 C ATOM 319 NH1 ARG A 19 -9.757 -1.746 -3.176 1.00 0.00 N ATOM 320 NH2 ARG A 19 -9.030 -1.544 -5.305 1.00 0.00 N ATOM 0 H ARG A 19 -3.073 -3.295 -1.348 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.938 -1.239 -1.908 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.808 -3.977 -0.652 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.265 -3.071 -0.296 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.472 -2.926 -3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.824 -4.558 -2.624 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.083 -4.089 -2.241 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.760 -2.461 -1.677 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.067 -2.836 -4.551 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.626 -2.086 -2.223 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.595 -1.218 -3.418 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.331 -1.724 -6.025 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.873 -1.017 -5.533 1.00 0.00 H new ATOM 334 N ASP A 20 -4.500 -1.564 1.334 1.00 0.00 N ATOM 335 CA ASP A 20 -4.658 -0.808 2.613 1.00 0.00 C ATOM 336 C ASP A 20 -3.772 0.435 2.564 1.00 0.00 C ATOM 337 O ASP A 20 -4.103 1.469 3.114 1.00 0.00 O ATOM 338 CB ASP A 20 -4.195 -1.781 3.709 1.00 0.00 C ATOM 339 CG ASP A 20 -4.242 -1.088 5.075 1.00 0.00 C ATOM 340 OD1 ASP A 20 -5.289 -1.128 5.701 1.00 0.00 O ATOM 341 OD2 ASP A 20 -3.231 -0.531 5.469 1.00 0.00 O ATOM 0 H ASP A 20 -4.078 -2.488 1.428 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.679 -0.472 2.794 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.834 -2.664 3.717 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -3.181 -2.123 3.500 1.00 0.00 H new ATOM 346 N PHE A 21 -2.652 0.338 1.898 1.00 0.00 N ATOM 347 CA PHE A 21 -1.736 1.506 1.793 1.00 0.00 C ATOM 348 C PHE A 21 -2.239 2.507 0.754 1.00 0.00 C ATOM 349 O PHE A 21 -2.147 3.698 0.931 1.00 0.00 O ATOM 350 CB PHE A 21 -0.415 0.935 1.314 1.00 0.00 C ATOM 351 CG PHE A 21 0.670 1.913 1.687 1.00 0.00 C ATOM 352 CD1 PHE A 21 0.857 2.274 3.030 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.482 2.466 0.694 1.00 0.00 C ATOM 354 CE1 PHE A 21 1.856 3.189 3.378 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.485 3.380 1.043 1.00 0.00 C ATOM 356 CZ PHE A 21 2.670 3.740 2.384 1.00 0.00 C ATOM 0 H PHE A 21 -2.333 -0.505 1.421 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.660 2.028 2.747 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.229 -0.036 1.773 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.435 0.779 0.235 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.229 1.845 3.796 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.337 2.190 -0.340 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.998 3.469 4.411 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.116 3.807 0.278 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.443 4.445 2.651 1.00 0.00 H new ATOM 366 N LEU A 22 -2.746 2.008 -0.339 1.00 0.00 N ATOM 367 CA LEU A 22 -3.261 2.861 -1.454 1.00 0.00 C ATOM 368 C LEU A 22 -4.107 4.012 -0.904 1.00 0.00 C ATOM 369 O LEU A 22 -4.134 5.097 -1.456 1.00 0.00 O ATOM 370 CB LEU A 22 -4.122 1.887 -2.289 1.00 0.00 C ATOM 371 CG LEU A 22 -3.300 1.023 -3.284 1.00 0.00 C ATOM 372 CD1 LEU A 22 -4.210 0.604 -4.436 1.00 0.00 C ATOM 373 CD2 LEU A 22 -2.094 1.772 -3.863 1.00 0.00 C ATOM 0 H LEU A 22 -2.828 1.006 -0.513 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.468 3.326 -2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.667 1.228 -1.614 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.865 2.458 -2.846 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.921 0.161 -2.734 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.645 -0.004 -5.143 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.047 0.024 -4.046 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.588 1.492 -4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.557 1.120 -4.551 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.438 2.658 -4.396 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.429 2.071 -3.053 1.00 0.00 H new ATOM 385 N GLU A 23 -4.758 3.787 0.203 1.00 0.00 N ATOM 386 CA GLU A 23 -5.565 4.866 0.832 1.00 0.00 C ATOM 387 C GLU A 23 -4.618 5.777 1.602 1.00 0.00 C ATOM 388 O GLU A 23 -4.692 6.989 1.511 1.00 0.00 O ATOM 389 CB GLU A 23 -6.525 4.145 1.770 1.00 0.00 C ATOM 390 CG GLU A 23 -7.871 3.947 1.073 1.00 0.00 C ATOM 391 CD GLU A 23 -8.752 5.177 1.299 1.00 0.00 C ATOM 392 OE1 GLU A 23 -8.256 6.277 1.120 1.00 0.00 O ATOM 393 OE2 GLU A 23 -9.908 4.998 1.647 1.00 0.00 O ATOM 0 H GLU A 23 -4.765 2.897 0.701 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.112 5.481 0.117 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.109 3.180 2.061 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -6.659 4.723 2.684 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.719 3.787 0.006 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -8.366 3.057 1.461 1.00 0.00 H new ATOM 400 N THR A 24 -3.701 5.194 2.329 1.00 0.00 N ATOM 401 CA THR A 24 -2.705 6.016 3.077 1.00 0.00 C ATOM 402 C THR A 24 -1.391 6.037 2.292 1.00 0.00 C ATOM 403 O THR A 24 -0.311 5.953 2.844 1.00 0.00 O ATOM 404 CB THR A 24 -2.535 5.338 4.443 1.00 0.00 C ATOM 405 OG1 THR A 24 -1.579 6.056 5.207 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.061 3.894 4.259 1.00 0.00 C ATOM 0 H THR A 24 -3.599 4.185 2.437 1.00 0.00 H new ATOM 0 HA THR A 24 -3.024 7.050 3.208 1.00 0.00 H new ATOM 0 HB THR A 24 -3.494 5.333 4.962 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.778 6.212 4.665 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.944 3.422 5.235 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.797 3.341 3.675 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.105 3.889 3.736 1.00 0.00 H new ATOM 414 N PHE A 25 -1.498 6.154 0.996 1.00 0.00 N ATOM 415 CA PHE A 25 -0.290 6.193 0.118 1.00 0.00 C ATOM 416 C PHE A 25 0.130 7.645 -0.057 1.00 0.00 C ATOM 417 O PHE A 25 1.298 7.978 -0.100 1.00 0.00 O ATOM 418 CB PHE A 25 -0.768 5.615 -1.227 1.00 0.00 C ATOM 419 CG PHE A 25 0.274 4.749 -1.927 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.619 4.671 -1.514 1.00 0.00 C ATOM 421 CD2 PHE A 25 -0.146 4.015 -3.033 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.519 3.857 -2.216 1.00 0.00 C ATOM 423 CE2 PHE A 25 0.751 3.202 -3.732 1.00 0.00 C ATOM 424 CZ PHE A 25 2.085 3.122 -3.323 1.00 0.00 C ATOM 0 H PHE A 25 -2.386 6.225 0.499 1.00 0.00 H new ATOM 0 HA PHE A 25 0.557 5.638 0.521 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.667 5.022 -1.059 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.047 6.437 -1.887 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.956 5.237 -0.658 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.175 4.074 -3.354 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.550 3.798 -1.901 1.00 0.00 H new ATOM 0 HE2 PHE A 25 0.413 2.636 -4.588 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.779 2.494 -3.861 1.00 0.00 H new