USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 6 ASN : amide:sc= -5.9! C(o=-5.8!,f=-5.2!) USER MOD Set 1.2: A 10 TYR OH : rot 124:sc= 0.131 USER MOD Single : A 1 ARG N :NH3+ -164:sc=-0.000198 (180deg=-0.0772) USER MOD Single : A 3 SER OG : rot 57:sc= 1.13 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0.626 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -2.23! C(o=-2.2!,f=-9.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.430 2.926 -0.463 1.00 11.00 N ATOM 2 CA ARG A 1 -0.801 2.405 -1.032 1.00 3.05 C ATOM 3 C ARG A 1 -0.780 0.875 -1.032 1.00 62.23 C ATOM 4 O ARG A 1 -0.325 0.257 -1.993 1.00 11.32 O ATOM 5 CB ARG A 1 -1.001 2.905 -2.464 1.00 63.51 C ATOM 6 CG ARG A 1 -1.462 4.364 -2.477 1.00 15.45 C ATOM 7 CD ARG A 1 -1.030 5.065 -3.766 1.00 74.13 C ATOM 8 NE ARG A 1 -1.763 4.498 -4.920 1.00 4.54 N ATOM 9 CZ ARG A 1 -3.026 4.836 -5.254 1.00 42.31 C ATOM 10 NH1 ARG A 1 -3.710 5.742 -4.522 1.00 24.14 N ATOM 11 NH2 ARG A 1 -3.585 4.267 -6.306 1.00 61.35 N ATOM 0 H1 ARG A 1 0.302 3.929 -0.218 1.00 11.00 H new ATOM 0 H2 ARG A 1 0.671 2.388 0.394 1.00 11.00 H new ATOM 0 H3 ARG A 1 1.199 2.835 -1.157 1.00 11.00 H new ATOM 0 HA ARG A 1 -1.627 2.761 -0.416 1.00 3.05 H new ATOM 0 HB2 ARG A 1 -0.068 2.810 -3.020 1.00 63.51 H new ATOM 0 HB3 ARG A 1 -1.739 2.282 -2.971 1.00 63.51 H new ATOM 0 HG2 ARG A 1 -2.547 4.407 -2.382 1.00 15.45 H new ATOM 0 HG3 ARG A 1 -1.046 4.888 -1.617 1.00 15.45 H new ATOM 0 HD2 ARG A 1 -1.225 6.135 -3.691 1.00 74.13 H new ATOM 0 HD3 ARG A 1 0.044 4.946 -3.912 1.00 74.13 H new ATOM 0 HE ARG A 1 -1.284 3.809 -5.499 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -3.272 6.177 -3.710 1.00 24.14 H new ATOM 0 HH12 ARG A 1 -4.664 5.992 -4.782 1.00 24.14 H new ATOM 0 HH21 ARG A 1 -3.063 3.583 -6.853 1.00 61.35 H new ATOM 0 HH22 ARG A 1 -4.539 4.512 -6.571 1.00 61.35 H new ATOM 24 N ARG A 2 -1.278 0.308 0.057 1.00 41.43 N ATOM 25 CA ARG A 2 -1.322 -1.138 0.195 1.00 63.22 C ATOM 26 C ARG A 2 -2.228 -1.532 1.363 1.00 1.13 C ATOM 27 O ARG A 2 -1.771 -2.137 2.331 1.00 64.44 O ATOM 28 CB ARG A 2 0.076 -1.712 0.427 1.00 43.10 C ATOM 29 CG ARG A 2 0.213 -3.097 -0.209 1.00 31.32 C ATOM 30 CD ARG A 2 0.387 -4.176 0.861 1.00 40.13 C ATOM 31 NE ARG A 2 -0.568 -5.282 0.625 1.00 73.30 N ATOM 32 CZ ARG A 2 -0.651 -6.388 1.394 1.00 61.02 C ATOM 33 NH1 ARG A 2 0.165 -6.545 2.458 1.00 71.34 N ATOM 34 NH2 ARG A 2 -1.542 -7.314 1.090 1.00 73.11 N ATOM 0 H ARG A 2 -1.655 0.824 0.852 1.00 41.43 H new ATOM 0 HA ARG A 2 -1.721 -1.548 -0.733 1.00 63.22 H new ATOM 0 HB2 ARG A 2 0.824 -1.039 0.006 1.00 43.10 H new ATOM 0 HB3 ARG A 2 0.273 -1.778 1.497 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -0.670 -3.314 -0.810 1.00 31.32 H new ATOM 0 HG3 ARG A 2 1.068 -3.108 -0.884 1.00 31.32 H new ATOM 0 HD2 ARG A 2 1.408 -4.556 0.843 1.00 40.13 H new ATOM 0 HD3 ARG A 2 0.224 -3.748 1.850 1.00 40.13 H new ATOM 0 HE ARG A 2 -1.203 -5.203 -0.169 1.00 73.30 H new ATOM 0 HH11 ARG A 2 0.850 -5.825 2.686 1.00 71.34 H new ATOM 0 HH12 ARG A 2 0.096 -7.384 3.034 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -2.155 -7.187 0.284 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -1.618 -8.156 1.661 1.00 73.11 H new ATOM 47 N SER A 3 -3.497 -1.173 1.234 1.00 44.33 N ATOM 48 CA SER A 3 -4.470 -1.482 2.268 1.00 53.52 C ATOM 49 C SER A 3 -5.685 -0.561 2.135 1.00 64.14 C ATOM 50 O SER A 3 -6.791 -0.922 2.536 1.00 44.14 O ATOM 51 CB SER A 3 -3.855 -1.349 3.662 1.00 21.51 C ATOM 52 OG SER A 3 -3.380 -2.598 4.157 1.00 64.01 O ATOM 0 H SER A 3 -3.874 -0.671 0.430 1.00 44.33 H new ATOM 0 HA SER A 3 -4.789 -2.516 2.138 1.00 53.52 H new ATOM 0 HB2 SER A 3 -3.032 -0.635 3.628 1.00 21.51 H new ATOM 0 HB3 SER A 3 -4.599 -0.946 4.349 1.00 21.51 H new ATOM 0 HG SER A 3 -2.725 -2.970 3.531 1.00 64.01 H new ATOM 58 N ARG A 4 -5.438 0.612 1.570 1.00 13.22 N ATOM 59 CA ARG A 4 -6.499 1.588 1.378 1.00 4.11 C ATOM 60 C ARG A 4 -7.289 1.270 0.108 1.00 41.40 C ATOM 61 O ARG A 4 -8.438 1.690 -0.034 1.00 54.52 O ATOM 62 CB ARG A 4 -5.930 3.005 1.276 1.00 61.45 C ATOM 63 CG ARG A 4 -5.652 3.586 2.663 1.00 71.32 C ATOM 64 CD ARG A 4 -4.173 3.952 2.817 1.00 31.44 C ATOM 65 NE ARG A 4 -3.404 2.771 3.271 1.00 64.34 N ATOM 66 CZ ARG A 4 -3.351 2.349 4.551 1.00 31.53 C ATOM 67 NH1 ARG A 4 -4.023 3.009 5.519 1.00 12.51 N ATOM 68 NH2 ARG A 4 -2.632 1.281 4.844 1.00 73.10 N ATOM 0 H ARG A 4 -4.520 0.909 1.239 1.00 13.22 H new ATOM 0 HA ARG A 4 -7.160 1.535 2.243 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -5.009 2.990 0.693 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -6.633 3.646 0.744 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -6.268 4.471 2.821 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -5.933 2.862 3.428 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -3.778 4.310 1.867 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -4.064 4.765 3.535 1.00 31.44 H new ATOM 0 HE ARG A 4 -2.881 2.243 2.572 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -4.576 3.833 5.285 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -3.977 2.683 6.484 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -2.127 0.788 4.107 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -2.581 0.949 5.807 1.00 73.10 H new ATOM 81 N LYS A 5 -6.645 0.531 -0.783 1.00 31.13 N ATOM 82 CA LYS A 5 -7.275 0.152 -2.036 1.00 25.30 C ATOM 83 C LYS A 5 -8.232 -1.017 -1.789 1.00 52.43 C ATOM 84 O LYS A 5 -9.274 -1.117 -2.434 1.00 44.23 O ATOM 85 CB LYS A 5 -6.216 -0.137 -3.103 1.00 65.21 C ATOM 86 CG LYS A 5 -5.651 -1.550 -2.946 1.00 51.12 C ATOM 87 CD LYS A 5 -4.706 -1.893 -4.099 1.00 42.22 C ATOM 88 CE LYS A 5 -4.510 -3.406 -4.215 1.00 72.30 C ATOM 89 NZ LYS A 5 -3.589 -3.725 -5.329 1.00 50.31 N ATOM 0 H LYS A 5 -5.693 0.185 -0.662 1.00 31.13 H new ATOM 0 HA LYS A 5 -7.872 0.977 -2.426 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -6.654 -0.025 -4.095 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -5.409 0.592 -3.026 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -5.118 -1.629 -1.998 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -6.468 -2.271 -2.914 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -5.109 -1.502 -5.033 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -3.742 -1.409 -3.941 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -4.110 -3.800 -3.281 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -5.472 -3.892 -4.380 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 -3.467 -4.756 -5.394 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 -3.986 -3.366 -6.221 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 -2.666 -3.277 -5.156 1.00 50.31 H new ATOM 102 N ASN A 6 -7.843 -1.870 -0.853 1.00 23.22 N ATOM 103 CA ASN A 6 -8.654 -3.027 -0.512 1.00 41.53 C ATOM 104 C ASN A 6 -7.792 -4.045 0.238 1.00 3.14 C ATOM 105 O ASN A 6 -7.174 -4.913 -0.378 1.00 51.33 O ATOM 106 CB ASN A 6 -9.201 -3.705 -1.769 1.00 43.31 C ATOM 107 CG ASN A 6 -10.726 -3.593 -1.833 1.00 34.01 C ATOM 108 OD1 ASN A 6 -11.430 -4.525 -2.184 1.00 44.12 O ATOM 109 ND2 ASN A 6 -11.197 -2.401 -1.474 1.00 51.31 N ATOM 0 H ASN A 6 -6.978 -1.783 -0.320 1.00 23.22 H new ATOM 0 HA ASN A 6 -9.486 -2.687 0.105 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -8.762 -3.246 -2.655 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -8.909 -4.755 -1.776 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -12.202 -2.226 -1.483 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -10.553 -1.663 -1.190 1.00 51.31 H new ATOM 116 N GLY A 7 -7.778 -3.904 1.555 1.00 4.03 N ATOM 117 CA GLY A 7 -7.002 -4.802 2.394 1.00 10.12 C ATOM 118 C GLY A 7 -7.915 -5.727 3.200 1.00 55.24 C ATOM 119 O GLY A 7 -7.937 -6.936 2.972 1.00 35.53 O ATOM 0 H GLY A 7 -8.291 -3.182 2.062 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -6.332 -5.397 1.773 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -6.376 -4.222 3.072 1.00 10.12 H new ATOM 123 N ILE A 8 -8.648 -5.125 4.124 1.00 13.44 N ATOM 124 CA ILE A 8 -9.562 -5.879 4.965 1.00 34.31 C ATOM 125 C ILE A 8 -10.320 -4.916 5.881 1.00 71.33 C ATOM 126 O ILE A 8 -11.512 -5.095 6.125 1.00 42.31 O ATOM 127 CB ILE A 8 -8.812 -6.981 5.716 1.00 64.54 C ATOM 128 CG1 ILE A 8 -9.658 -8.252 5.814 1.00 4.34 C ATOM 129 CG2 ILE A 8 -8.351 -6.491 7.091 1.00 1.41 C ATOM 130 CD1 ILE A 8 -9.056 -9.378 4.972 1.00 60.33 C ATOM 0 H ILE A 8 -8.628 -4.122 4.309 1.00 13.44 H new ATOM 0 HA ILE A 8 -10.307 -6.390 4.355 1.00 34.31 H new ATOM 0 HB ILE A 8 -7.917 -7.234 5.147 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -9.726 -8.568 6.855 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -10.673 -8.044 5.477 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -7.821 -7.293 7.604 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -7.686 -5.636 6.968 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -9.218 -6.194 7.681 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -9.677 -10.270 5.060 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -9.012 -9.068 3.928 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -8.050 -9.600 5.328 1.00 60.33 H new ATOM 142 N GLY A 9 -9.597 -3.916 6.362 1.00 23.40 N ATOM 143 CA GLY A 9 -10.186 -2.924 7.246 1.00 64.01 C ATOM 144 C GLY A 9 -10.858 -1.807 6.445 1.00 23.31 C ATOM 145 O GLY A 9 -11.565 -0.974 7.010 1.00 23.42 O ATOM 0 H GLY A 9 -8.608 -3.771 6.157 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -10.919 -3.401 7.897 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -9.415 -2.501 7.890 1.00 64.01 H new ATOM 149 N TYR A 10 -10.613 -1.826 5.143 1.00 32.14 N ATOM 150 CA TYR A 10 -11.187 -0.825 4.260 1.00 31.33 C ATOM 151 C TYR A 10 -12.709 -0.960 4.193 1.00 62.51 C ATOM 152 O TYR A 10 -13.427 0.038 4.232 1.00 4.42 O ATOM 153 CB TYR A 10 -10.601 -1.101 2.873 1.00 75.02 C ATOM 154 CG TYR A 10 -11.496 -1.963 1.981 1.00 35.32 C ATOM 155 CD1 TYR A 10 -12.684 -1.454 1.496 1.00 52.11 C ATOM 156 CD2 TYR A 10 -11.115 -3.250 1.659 1.00 11.53 C ATOM 157 CE1 TYR A 10 -13.526 -2.265 0.657 1.00 55.12 C ATOM 158 CE2 TYR A 10 -11.957 -4.062 0.818 1.00 34.52 C ATOM 159 CZ TYR A 10 -13.121 -3.529 0.359 1.00 42.22 C ATOM 160 OH TYR A 10 -13.916 -4.295 -0.436 1.00 65.41 O ATOM 0 H TYR A 10 -10.025 -2.518 4.679 1.00 32.14 H new ATOM 0 HA TYR A 10 -10.959 0.179 4.619 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -10.414 -0.151 2.373 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -9.636 -1.595 2.989 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -12.982 -0.446 1.746 1.00 52.11 H new ATOM 0 HD2 TYR A 10 -10.185 -3.648 2.038 1.00 11.53 H new ATOM 0 HE1 TYR A 10 -14.458 -1.879 0.273 1.00 55.12 H new ATOM 0 HE2 TYR A 10 -11.671 -5.070 0.558 1.00 34.52 H new ATOM 0 HH TYR A 10 -13.404 -4.600 -1.214 1.00 65.41 H new ATOM 170 N ALA A 11 -13.157 -2.203 4.092 1.00 62.43 N ATOM 171 CA ALA A 11 -14.582 -2.481 4.020 1.00 51.34 C ATOM 172 C ALA A 11 -15.272 -1.912 5.262 1.00 31.44 C ATOM 173 O ALA A 11 -16.178 -1.088 5.151 1.00 51.04 O ATOM 174 CB ALA A 11 -14.801 -3.987 3.870 1.00 34.10 C ATOM 0 H ALA A 11 -12.559 -3.029 4.058 1.00 62.43 H new ATOM 0 HA ALA A 11 -15.024 -1.999 3.148 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -15.869 -4.196 3.816 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -14.317 -4.336 2.958 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -14.373 -4.504 4.729 1.00 34.10 H new ATOM 180 N ILE A 12 -14.817 -2.376 6.416 1.00 10.41 N ATOM 181 CA ILE A 12 -15.379 -1.925 7.678 1.00 0.11 C ATOM 182 C ILE A 12 -15.095 -0.432 7.852 1.00 73.14 C ATOM 183 O ILE A 12 -15.890 0.289 8.455 1.00 4.51 O ATOM 184 CB ILE A 12 -14.866 -2.787 8.833 1.00 54.43 C ATOM 185 CG1 ILE A 12 -15.276 -2.196 10.183 1.00 15.21 C ATOM 186 CG2 ILE A 12 -13.353 -2.994 8.733 1.00 35.32 C ATOM 187 CD1 ILE A 12 -16.791 -1.990 10.255 1.00 12.32 C ATOM 0 H ILE A 12 -14.065 -3.060 6.504 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.462 -2.047 7.678 1.00 0.11 H new ATOM 0 HB ILE A 12 -15.331 -3.770 8.758 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -14.957 -2.860 10.986 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -14.768 -1.244 10.336 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -13.014 -3.610 9.566 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -13.115 -3.492 7.793 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -12.850 -2.027 8.769 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -17.055 -1.569 11.225 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -17.103 -1.306 9.465 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -17.295 -2.948 10.126 1.00 12.32 H new ATOM 199 N GLY A 13 -13.960 -0.011 7.314 1.00 42.02 N ATOM 200 CA GLY A 13 -13.561 1.384 7.403 1.00 33.53 C ATOM 201 C GLY A 13 -14.459 2.267 6.533 1.00 10.52 C ATOM 202 O GLY A 13 -14.663 3.441 6.838 1.00 23.01 O ATOM 0 H GLY A 13 -13.304 -0.611 6.815 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -13.613 1.716 8.440 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.523 1.490 7.086 1.00 33.53 H new ATOM 206 N TYR A 14 -14.970 1.668 5.467 1.00 14.02 N ATOM 207 CA TYR A 14 -15.840 2.386 4.552 1.00 70.43 C ATOM 208 C TYR A 14 -17.234 2.577 5.156 1.00 14.24 C ATOM 209 O TYR A 14 -17.798 3.668 5.091 1.00 60.31 O ATOM 210 CB TYR A 14 -15.955 1.509 3.304 1.00 14.31 C ATOM 211 CG TYR A 14 -17.214 1.768 2.474 1.00 4.42 C ATOM 212 CD1 TYR A 14 -17.333 2.934 1.747 1.00 41.55 C ATOM 213 CD2 TYR A 14 -18.231 0.834 2.453 1.00 53.34 C ATOM 214 CE1 TYR A 14 -18.518 3.179 0.966 1.00 55.51 C ATOM 215 CE2 TYR A 14 -19.416 1.079 1.672 1.00 41.30 C ATOM 216 CZ TYR A 14 -19.501 2.238 0.967 1.00 42.45 C ATOM 217 OH TYR A 14 -20.621 2.469 0.230 1.00 60.40 O ATOM 0 H TYR A 14 -14.798 0.694 5.217 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.435 3.374 4.333 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -15.079 1.672 2.676 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -15.941 0.462 3.606 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -16.537 3.664 1.763 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -18.138 -0.079 3.022 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -18.624 4.088 0.393 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -20.219 0.358 1.647 1.00 41.30 H new ATOM 0 HH TYR A 14 -21.236 1.712 0.324 1.00 60.40 H new ATOM 227 N ALA A 15 -17.748 1.499 5.730 1.00 33.33 N ATOM 228 CA ALA A 15 -19.063 1.534 6.345 1.00 61.23 C ATOM 229 C ALA A 15 -19.000 2.363 7.629 1.00 51.23 C ATOM 230 O ALA A 15 -19.805 3.271 7.828 1.00 13.42 O ATOM 231 CB ALA A 15 -19.548 0.105 6.596 1.00 42.44 C ATOM 0 H ALA A 15 -17.277 0.596 5.782 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.784 2.011 5.681 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -20.535 0.132 7.058 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -19.605 -0.432 5.649 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -18.850 -0.405 7.261 1.00 42.44 H new ATOM 237 N PHE A 16 -18.034 2.019 8.469 1.00 72.32 N ATOM 238 CA PHE A 16 -17.854 2.719 9.730 1.00 10.04 C ATOM 239 C PHE A 16 -17.347 4.144 9.498 1.00 61.43 C ATOM 240 O PHE A 16 -17.957 5.107 9.961 1.00 11.24 O ATOM 241 CB PHE A 16 -16.807 1.942 10.528 1.00 75.50 C ATOM 242 CG PHE A 16 -16.901 2.144 12.042 1.00 65.01 C ATOM 243 CD1 PHE A 16 -17.497 3.260 12.542 1.00 2.10 C ATOM 244 CD2 PHE A 16 -16.388 1.210 12.887 1.00 14.42 C ATOM 245 CE1 PHE A 16 -17.584 3.449 13.947 1.00 4.54 C ATOM 246 CE2 PHE A 16 -16.476 1.399 14.291 1.00 32.25 C ATOM 247 CZ PHE A 16 -17.072 2.514 14.792 1.00 75.03 C ATOM 0 H PHE A 16 -17.368 1.265 8.301 1.00 72.32 H new ATOM 0 HA PHE A 16 -18.805 2.781 10.260 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -16.911 0.880 10.307 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -15.814 2.242 10.193 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -17.904 4.002 11.871 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -15.914 0.325 12.490 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -18.057 4.335 14.344 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -16.069 0.657 14.962 1.00 32.25 H new ATOM 0 HZ PHE A 16 -17.139 2.657 15.860 1.00 75.03 H new ATOM 257 N GLY A 17 -16.236 4.233 8.781 1.00 31.25 N ATOM 258 CA GLY A 17 -15.640 5.524 8.481 1.00 1.51 C ATOM 259 C GLY A 17 -16.637 6.434 7.760 1.00 71.55 C ATOM 260 O GLY A 17 -16.473 7.654 7.748 1.00 12.31 O ATOM 0 H GLY A 17 -15.733 3.432 8.399 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -15.310 6.000 9.405 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -14.755 5.385 7.860 1.00 1.51 H new ATOM 264 N ALA A 18 -17.646 5.807 7.175 1.00 10.12 N ATOM 265 CA ALA A 18 -18.669 6.544 6.453 1.00 31.33 C ATOM 266 C ALA A 18 -19.533 7.318 7.450 1.00 53.22 C ATOM 267 O ALA A 18 -19.739 8.521 7.297 1.00 31.25 O ATOM 268 CB ALA A 18 -19.489 5.576 5.597 1.00 62.04 C ATOM 0 H ALA A 18 -17.777 4.796 7.186 1.00 10.12 H new ATOM 0 HA ALA A 18 -18.215 7.270 5.778 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -20.256 6.129 5.056 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -18.833 5.074 4.885 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -19.962 4.834 6.240 1.00 62.04 H new ATOM 274 N VAL A 19 -20.017 6.596 8.449 1.00 75.24 N ATOM 275 CA VAL A 19 -20.855 7.200 9.472 1.00 21.44 C ATOM 276 C VAL A 19 -20.014 8.162 10.312 1.00 20.13 C ATOM 277 O VAL A 19 -20.511 9.191 10.768 1.00 40.13 O ATOM 278 CB VAL A 19 -21.529 6.110 10.308 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.536 5.320 9.469 1.00 33.10 C ATOM 280 CG2 VAL A 19 -20.489 5.179 10.936 1.00 4.32 C ATOM 0 H VAL A 19 -19.845 5.598 8.573 1.00 75.24 H new ATOM 0 HA VAL A 19 -21.655 7.782 9.015 1.00 21.44 H new ATOM 0 HB VAL A 19 -22.075 6.597 11.116 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.001 4.552 10.087 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.304 5.995 9.091 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -22.022 4.850 8.631 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -20.994 4.414 11.525 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -19.904 4.704 10.149 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -19.827 5.756 11.582 1.00 4.32 H new ATOM 290 N GLU A 20 -18.753 7.795 10.491 1.00 53.44 N ATOM 291 CA GLU A 20 -17.838 8.613 11.268 1.00 24.40 C ATOM 292 C GLU A 20 -17.497 9.896 10.508 1.00 34.13 C ATOM 293 O GLU A 20 -17.252 10.936 11.117 1.00 2.22 O ATOM 294 CB GLU A 20 -16.571 7.832 11.623 1.00 23.33 C ATOM 295 CG GLU A 20 -16.904 6.602 12.469 1.00 70.53 C ATOM 296 CD GLU A 20 -17.077 6.979 13.941 1.00 11.13 C ATOM 297 OE1 GLU A 20 -16.695 6.203 14.829 1.00 71.23 O ATOM 298 OE2 GLU A 20 -17.630 8.126 14.148 1.00 34.11 O ATOM 0 H GLU A 20 -18.344 6.942 10.111 1.00 53.44 H new ATOM 0 HA GLU A 20 -18.329 8.887 12.201 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -16.062 7.523 10.710 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -15.883 8.477 12.168 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -17.818 6.138 12.099 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -16.109 5.863 12.370 1.00 70.53 H new ATOM 306 N ARG A 21 -17.492 9.780 9.188 1.00 31.12 N ATOM 307 CA ARG A 21 -17.184 10.918 8.338 1.00 13.02 C ATOM 308 C ARG A 21 -18.119 12.087 8.658 1.00 41.42 C ATOM 309 O ARG A 21 -17.667 13.218 8.831 1.00 24.24 O ATOM 310 CB ARG A 21 -17.323 10.554 6.858 1.00 43.11 C ATOM 311 CG ARG A 21 -15.959 10.551 6.165 1.00 43.42 C ATOM 312 CD ARG A 21 -16.032 9.835 4.815 1.00 4.14 C ATOM 313 NE ARG A 21 -14.879 8.919 4.665 1.00 25.42 N ATOM 314 CZ ARG A 21 -13.591 9.323 4.628 1.00 62.14 C ATOM 315 NH1 ARG A 21 -13.281 10.633 4.729 1.00 72.23 N ATOM 316 NH2 ARG A 21 -12.640 8.418 4.491 1.00 31.42 N ATOM 0 H ARG A 21 -17.696 8.916 8.686 1.00 31.12 H new ATOM 0 HA ARG A 21 -16.152 11.209 8.534 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -17.786 9.572 6.763 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -17.984 11.267 6.365 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -15.619 11.576 6.019 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -15.224 10.059 6.802 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -16.964 9.275 4.741 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.034 10.566 4.006 1.00 4.14 H new ATOM 0 HE ARG A 21 -15.069 7.920 4.585 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -14.022 11.326 4.834 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -12.306 10.930 4.700 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -12.883 7.430 4.415 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -11.662 8.706 4.461 1.00 31.42 H new ATOM 329 N ALA A 22 -19.405 11.773 8.727 1.00 25.01 N ATOM 330 CA ALA A 22 -20.407 12.784 9.022 1.00 13.32 C ATOM 331 C ALA A 22 -20.013 13.527 10.301 1.00 3.22 C ATOM 332 O ALA A 22 -20.090 14.754 10.358 1.00 34.04 O ATOM 333 CB ALA A 22 -21.782 12.122 9.133 1.00 13.24 C ATOM 0 H ALA A 22 -19.776 10.834 8.584 1.00 25.01 H new ATOM 0 HA ALA A 22 -20.462 13.517 8.217 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -22.534 12.880 9.354 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -22.027 11.632 8.191 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -21.766 11.382 9.933 1.00 13.24 H new ATOM 339 N VAL A 23 -19.601 12.754 11.293 1.00 25.41 N ATOM 340 CA VAL A 23 -19.195 13.324 12.567 1.00 13.32 C ATOM 341 C VAL A 23 -18.095 14.359 12.330 1.00 62.22 C ATOM 342 O VAL A 23 -17.947 15.303 13.106 1.00 41.33 O ATOM 343 CB VAL A 23 -18.771 12.211 13.527 1.00 61.24 C ATOM 344 CG1 VAL A 23 -18.286 12.789 14.858 1.00 13.45 C ATOM 345 CG2 VAL A 23 -19.911 11.212 13.746 1.00 40.44 C ATOM 0 H VAL A 23 -19.539 11.737 11.242 1.00 25.41 H new ATOM 0 HA VAL A 23 -20.031 13.840 13.038 1.00 13.32 H new ATOM 0 HB VAL A 23 -17.938 11.675 13.071 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -17.991 11.976 15.522 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -17.431 13.442 14.681 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -19.090 13.361 15.321 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -19.584 10.431 14.432 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -20.772 11.729 14.169 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -20.190 10.764 12.793 1.00 40.44 H new ATOM 355 N LEU A 24 -17.349 14.148 11.256 1.00 12.00 N ATOM 356 CA LEU A 24 -16.265 15.051 10.906 1.00 11.05 C ATOM 357 C LEU A 24 -16.846 16.309 10.256 1.00 5.54 C ATOM 358 O LEU A 24 -16.362 17.415 10.494 1.00 33.33 O ATOM 359 CB LEU A 24 -15.229 14.335 10.040 1.00 25.20 C ATOM 360 CG LEU A 24 -14.819 12.935 10.503 1.00 52.31 C ATOM 361 CD1 LEU A 24 -13.667 12.391 9.656 1.00 60.34 C ATOM 362 CD2 LEU A 24 -14.484 12.929 11.997 1.00 44.02 C ATOM 0 H LEU A 24 -17.474 13.364 10.616 1.00 12.00 H new ATOM 0 HA LEU A 24 -15.731 15.370 11.801 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -15.622 14.260 9.026 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -14.335 14.956 9.990 1.00 25.20 H new ATOM 0 HG LEU A 24 -15.667 12.266 10.359 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -13.396 11.395 10.007 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -13.977 12.336 8.612 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -12.806 13.053 9.744 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -14.196 11.923 12.301 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -13.660 13.616 12.188 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -15.358 13.244 12.567 1.00 44.02 H new ATOM 374 N GLY A 25 -17.875 16.099 9.449 1.00 31.43 N ATOM 375 CA GLY A 25 -18.526 17.202 8.763 1.00 73.02 C ATOM 376 C GLY A 25 -18.217 17.176 7.265 1.00 31.34 C ATOM 377 O GLY A 25 -17.054 17.206 6.868 1.00 12.43 O ATOM 0 H GLY A 25 -18.274 15.181 9.255 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -19.604 17.145 8.917 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -18.193 18.148 9.190 1.00 73.02 H new ATOM 381 N GLY A 26 -19.280 17.120 6.476 1.00 0.50 N ATOM 382 CA GLY A 26 -19.137 17.090 5.030 1.00 61.40 C ATOM 383 C GLY A 26 -18.432 18.349 4.522 1.00 23.03 C ATOM 384 O GLY A 26 -17.209 18.367 4.384 1.00 15.52 O ATOM 0 H GLY A 26 -20.243 17.095 6.810 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -18.569 16.207 4.735 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -20.120 17.007 4.566 1.00 61.40 H new ATOM 388 N SER A 27 -19.233 19.370 4.257 1.00 13.12 N ATOM 389 CA SER A 27 -18.700 20.631 3.768 1.00 34.11 C ATOM 390 C SER A 27 -19.214 21.786 4.630 1.00 13.05 C ATOM 391 O SER A 27 -19.604 21.582 5.779 1.00 33.04 O ATOM 392 CB SER A 27 -19.076 20.855 2.302 1.00 4.33 C ATOM 393 OG SER A 27 -18.380 21.961 1.736 1.00 0.23 O ATOM 0 H SER A 27 -20.246 19.350 4.371 1.00 13.12 H new ATOM 0 HA SER A 27 -17.613 20.592 3.835 1.00 34.11 H new ATOM 0 HB2 SER A 27 -18.853 19.955 1.729 1.00 4.33 H new ATOM 0 HB3 SER A 27 -20.150 21.025 2.225 1.00 4.33 H new ATOM 0 HG SER A 27 -18.646 22.070 0.799 1.00 0.23 H new ATOM 399 N ARG A 28 -19.197 22.974 4.043 1.00 70.33 N ATOM 400 CA ARG A 28 -19.656 24.162 4.742 1.00 43.53 C ATOM 401 C ARG A 28 -18.798 24.411 5.984 1.00 22.32 C ATOM 402 O ARG A 28 -18.000 23.560 6.373 1.00 72.04 O ATOM 403 CB ARG A 28 -21.120 24.021 5.163 1.00 60.53 C ATOM 404 CG ARG A 28 -22.042 24.003 3.942 1.00 63.52 C ATOM 405 CD ARG A 28 -21.780 22.769 3.076 1.00 24.21 C ATOM 406 NE ARG A 28 -23.013 22.391 2.347 1.00 52.41 N ATOM 407 CZ ARG A 28 -23.378 22.915 1.157 1.00 1.45 C ATOM 408 NH1 ARG A 28 -22.608 23.844 0.552 1.00 72.51 N ATOM 409 NH2 ARG A 28 -24.499 22.504 0.595 1.00 75.44 N ATOM 0 H ARG A 28 -18.872 23.139 3.090 1.00 70.33 H new ATOM 0 HA ARG A 28 -19.565 25.006 4.058 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -21.251 23.103 5.735 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -21.395 24.847 5.819 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -23.082 24.009 4.267 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -21.887 24.906 3.351 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -20.978 22.975 2.368 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -21.448 21.940 3.701 1.00 24.21 H new ATOM 0 HE ARG A 28 -23.624 21.692 2.770 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -21.743 24.156 0.994 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -22.891 24.234 -0.347 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -25.074 21.801 1.059 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -24.790 22.889 -0.304 1.00 75.44 H new ATOM 422 N ASP A 29 -18.990 25.583 6.571 1.00 43.15 N ATOM 423 CA ASP A 29 -18.243 25.955 7.761 1.00 14.34 C ATOM 424 C ASP A 29 -19.167 25.886 8.980 1.00 64.13 C ATOM 425 O ASP A 29 -18.949 25.079 9.882 1.00 34.24 O ATOM 426 CB ASP A 29 -17.711 27.386 7.651 1.00 21.22 C ATOM 427 CG ASP A 29 -16.796 27.644 6.454 1.00 54.34 C ATOM 428 OD1 ASP A 29 -16.922 27.000 5.402 1.00 54.13 O ATOM 429 OD2 ASP A 29 -15.911 28.565 6.633 1.00 74.13 O ATOM 0 H ASP A 29 -19.652 26.287 6.245 1.00 43.15 H new ATOM 0 HA ASP A 29 -17.405 25.265 7.864 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -18.558 28.069 7.596 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -17.167 27.627 8.564 1.00 21.22 H new ATOM 435 N TYR A 30 -20.176 26.744 8.967 1.00 41.51 N ATOM 436 CA TYR A 30 -21.133 26.790 10.059 1.00 11.53 C ATOM 437 C TYR A 30 -22.342 25.900 9.768 1.00 53.13 C ATOM 438 O TYR A 30 -23.259 26.306 9.055 1.00 73.45 O ATOM 439 CB TYR A 30 -21.596 28.245 10.153 1.00 62.12 C ATOM 440 CG TYR A 30 -20.655 29.148 10.953 1.00 0.24 C ATOM 441 CD1 TYR A 30 -20.119 28.704 12.145 1.00 52.24 C ATOM 442 CD2 TYR A 30 -20.340 30.406 10.481 1.00 44.31 C ATOM 443 CE1 TYR A 30 -19.234 29.553 12.898 1.00 64.24 C ATOM 444 CE2 TYR A 30 -19.454 31.256 11.234 1.00 70.11 C ATOM 445 CZ TYR A 30 -18.945 30.788 12.405 1.00 33.21 C ATOM 446 OH TYR A 30 -18.107 31.590 13.116 1.00 50.52 O ATOM 0 H TYR A 30 -20.352 27.413 8.217 1.00 41.51 H new ATOM 0 HA TYR A 30 -20.677 26.436 10.983 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -21.700 28.648 9.146 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -22.585 28.272 10.611 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -20.364 27.719 12.513 1.00 52.24 H new ATOM 0 HD2 TYR A 30 -20.758 30.753 9.547 1.00 44.31 H new ATOM 0 HE1 TYR A 30 -18.809 29.218 13.833 1.00 64.24 H new ATOM 0 HE2 TYR A 30 -19.200 32.243 10.877 1.00 70.11 H new ATOM 0 HH TYR A 30 -17.990 32.441 12.644 1.00 50.52 H new ATOM 456 N ASN A 31 -22.306 24.702 10.333 1.00 24.23 N ATOM 457 CA ASN A 31 -23.387 23.750 10.143 1.00 24.22 C ATOM 458 C ASN A 31 -24.389 23.888 11.290 1.00 75.13 C ATOM 459 O ASN A 31 -25.526 23.428 11.186 1.00 72.02 O ATOM 460 CB ASN A 31 -22.863 22.314 10.142 1.00 4.34 C ATOM 461 CG ASN A 31 -22.304 21.933 11.515 1.00 24.52 C ATOM 462 OD1 ASN A 31 -22.144 22.759 12.399 1.00 4.53 O ATOM 463 ND2 ASN A 31 -22.016 20.642 11.642 1.00 11.34 N ATOM 0 H ASN A 31 -21.544 24.369 10.923 1.00 24.23 H new ATOM 0 HA ASN A 31 -23.858 23.962 9.183 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -23.667 21.630 9.870 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -22.085 22.208 9.386 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -21.636 20.288 12.520 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -22.175 20.005 10.861 1.00 11.34 H new ATOM 470 N LYS A 32 -23.932 24.524 12.359 1.00 20.01 N ATOM 471 CA LYS A 32 -24.775 24.727 13.526 1.00 20.33 C ATOM 472 C LYS A 32 -25.284 23.373 14.024 1.00 41.32 C ATOM 473 O LYS A 32 -24.896 22.918 15.099 1.00 2.20 O ATOM 474 CB LYS A 32 -25.890 25.727 13.213 1.00 1.13 C ATOM 475 CG LYS A 32 -25.434 27.161 13.485 1.00 15.21 C ATOM 476 CD LYS A 32 -24.968 27.842 12.196 1.00 71.15 C ATOM 477 CE LYS A 32 -25.469 29.286 12.127 1.00 1.35 C ATOM 478 NZ LYS A 32 -24.536 30.122 11.338 1.00 64.44 N ATOM 0 H LYS A 32 -22.990 24.905 12.442 1.00 20.01 H new ATOM 0 HA LYS A 32 -24.200 25.170 14.339 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -26.189 25.629 12.169 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -26.767 25.500 13.819 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -26.253 27.730 13.925 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -24.622 27.157 14.212 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -23.879 27.828 12.146 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -25.334 27.285 11.333 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -26.461 29.312 11.675 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -25.567 29.692 13.134 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -24.891 31.099 11.301 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -23.597 30.112 11.786 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -24.463 29.744 10.372 1.00 64.44 H new TER 491 LYS A 32