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 Single : A 1 ARG N :NH3+ -114:sc= -1.66 (180deg=-5.35!) USER MOD Single : A 3 SER OG : rot 70:sc= 1.09 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.0127 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= 0.692 K(o=0.69,f=-0.042) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.066 3.703 -5.782 1.00 11.00 N ATOM 2 CA ARG A 1 -6.376 2.722 -4.757 1.00 3.05 C ATOM 3 C ARG A 1 -5.514 2.960 -3.516 1.00 62.23 C ATOM 4 O ARG A 1 -4.349 3.339 -3.629 1.00 11.32 O ATOM 5 CB ARG A 1 -6.141 1.298 -5.267 1.00 63.51 C ATOM 6 CG ARG A 1 -7.395 0.747 -5.950 1.00 15.45 C ATOM 7 CD ARG A 1 -7.570 1.348 -7.346 1.00 74.13 C ATOM 8 NE ARG A 1 -8.122 2.718 -7.241 1.00 4.54 N ATOM 9 CZ ARG A 1 -8.209 3.580 -8.276 1.00 42.31 C ATOM 10 NH1 ARG A 1 -7.777 3.221 -9.504 1.00 24.14 N ATOM 11 NH2 ARG A 1 -8.720 4.779 -8.070 1.00 61.35 N ATOM 0 H1 ARG A 1 -6.891 4.317 -5.936 1.00 11.00 H new ATOM 0 H2 ARG A 1 -5.257 4.281 -5.476 1.00 11.00 H new ATOM 0 H3 ARG A 1 -5.827 3.215 -6.669 1.00 11.00 H new ATOM 0 HA ARG A 1 -7.429 2.834 -4.499 1.00 3.05 H new ATOM 0 HB2 ARG A 1 -5.308 1.292 -5.969 1.00 63.51 H new ATOM 0 HB3 ARG A 1 -5.861 0.651 -4.435 1.00 63.51 H new ATOM 0 HG2 ARG A 1 -7.326 -0.338 -6.024 1.00 15.45 H new ATOM 0 HG3 ARG A 1 -8.272 0.970 -5.342 1.00 15.45 H new ATOM 0 HD2 ARG A 1 -6.611 1.372 -7.864 1.00 74.13 H new ATOM 0 HD3 ARG A 1 -8.237 0.723 -7.939 1.00 74.13 H new ATOM 0 HE ARG A 1 -8.457 3.030 -6.330 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -7.382 2.293 -9.654 1.00 24.14 H new ATOM 0 HH12 ARG A 1 -7.846 3.878 -10.281 1.00 24.14 H new ATOM 0 HH21 ARG A 1 -9.042 5.043 -7.139 1.00 61.35 H new ATOM 0 HH22 ARG A 1 -8.793 5.442 -8.842 1.00 61.35 H new ATOM 24 N ARG A 2 -6.119 2.728 -2.360 1.00 41.43 N ATOM 25 CA ARG A 2 -5.420 2.913 -1.100 1.00 63.22 C ATOM 26 C ARG A 2 -6.301 2.458 0.066 1.00 1.13 C ATOM 27 O ARG A 2 -7.128 3.222 0.559 1.00 64.44 O ATOM 28 CB ARG A 2 -5.032 4.378 -0.895 1.00 43.10 C ATOM 29 CG ARG A 2 -3.898 4.507 0.125 1.00 31.32 C ATOM 30 CD ARG A 2 -2.537 4.298 -0.540 1.00 40.13 C ATOM 31 NE ARG A 2 -2.083 5.557 -1.172 1.00 73.30 N ATOM 32 CZ ARG A 2 -1.750 6.671 -0.487 1.00 61.02 C ATOM 33 NH1 ARG A 2 -1.817 6.692 0.861 1.00 71.34 N ATOM 34 NH2 ARG A 2 -1.357 7.740 -1.155 1.00 73.11 N ATOM 0 H ARG A 2 -7.085 2.414 -2.270 1.00 41.43 H new ATOM 0 HA ARG A 2 -4.512 2.310 -1.132 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -4.722 4.812 -1.846 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -5.899 4.943 -0.554 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -3.932 5.492 0.590 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -4.034 3.774 0.921 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -1.808 3.970 0.201 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -2.607 3.510 -1.290 1.00 40.13 H new ATOM 0 HE ARG A 2 -2.018 5.584 -2.190 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -2.121 5.862 1.370 1.00 71.34 H new ATOM 0 HH12 ARG A 2 -1.563 7.538 1.371 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -1.309 7.716 -2.174 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -1.102 8.590 -0.652 1.00 73.11 H new ATOM 47 N SER A 3 -6.092 1.214 0.473 1.00 44.33 N ATOM 48 CA SER A 3 -6.857 0.648 1.572 1.00 53.52 C ATOM 49 C SER A 3 -6.800 -0.880 1.516 1.00 64.14 C ATOM 50 O SER A 3 -6.928 -1.547 2.541 1.00 44.14 O ATOM 51 CB SER A 3 -8.309 1.127 1.536 1.00 21.51 C ATOM 52 OG SER A 3 -8.525 2.239 2.401 1.00 64.01 O ATOM 0 H SER A 3 -5.405 0.583 0.062 1.00 44.33 H new ATOM 0 HA SER A 3 -6.414 0.988 2.508 1.00 53.52 H new ATOM 0 HB2 SER A 3 -8.574 1.404 0.516 1.00 21.51 H new ATOM 0 HB3 SER A 3 -8.968 0.309 1.826 1.00 21.51 H new ATOM 0 HG SER A 3 -8.078 3.030 2.034 1.00 64.01 H new ATOM 58 N ARG A 4 -6.608 -1.389 0.308 1.00 13.22 N ATOM 59 CA ARG A 4 -6.534 -2.826 0.104 1.00 4.11 C ATOM 60 C ARG A 4 -5.186 -3.362 0.591 1.00 41.40 C ATOM 61 O ARG A 4 -5.055 -4.549 0.884 1.00 54.52 O ATOM 62 CB ARG A 4 -6.714 -3.183 -1.372 1.00 61.45 C ATOM 63 CG ARG A 4 -7.633 -4.396 -1.534 1.00 71.32 C ATOM 64 CD ARG A 4 -6.900 -5.551 -2.223 1.00 31.44 C ATOM 65 NE ARG A 4 -7.364 -5.682 -3.622 1.00 64.34 N ATOM 66 CZ ARG A 4 -6.727 -6.409 -4.565 1.00 31.53 C ATOM 67 NH1 ARG A 4 -5.593 -7.077 -4.265 1.00 12.51 N ATOM 68 NH2 ARG A 4 -7.230 -6.455 -5.784 1.00 73.10 N ATOM 0 H ARG A 4 -6.501 -0.832 -0.540 1.00 13.22 H new ATOM 0 HA ARG A 4 -7.340 -3.284 0.677 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -7.133 -2.331 -1.908 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -5.743 -3.395 -1.820 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -7.991 -4.719 -0.556 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -8.510 -4.117 -2.118 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -5.825 -5.374 -2.203 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -7.080 -6.481 -1.683 1.00 31.44 H new ATOM 0 HE ARG A 4 -8.218 -5.193 -3.891 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -5.211 -7.035 -3.320 1.00 12.51 H new ATOM 0 HH12 ARG A 4 -5.118 -7.624 -4.983 1.00 12.51 H new ATOM 0 HH21 ARG A 4 -8.087 -5.946 -6.002 1.00 73.10 H new ATOM 0 HH22 ARG A 4 -6.762 -6.999 -6.509 1.00 73.10 H new ATOM 81 N LYS A 5 -4.218 -2.460 0.663 1.00 31.13 N ATOM 82 CA LYS A 5 -2.884 -2.827 1.109 1.00 25.30 C ATOM 83 C LYS A 5 -2.959 -3.363 2.539 1.00 52.43 C ATOM 84 O LYS A 5 -2.268 -4.319 2.885 1.00 44.23 O ATOM 85 CB LYS A 5 -1.921 -1.650 0.943 1.00 65.21 C ATOM 86 CG LYS A 5 -0.538 -2.131 0.502 1.00 51.12 C ATOM 87 CD LYS A 5 0.229 -1.016 -0.212 1.00 42.22 C ATOM 88 CE LYS A 5 1.741 -1.213 -0.071 1.00 72.30 C ATOM 89 NZ LYS A 5 2.318 -0.176 0.812 1.00 50.31 N ATOM 0 H LYS A 5 -4.331 -1.476 0.420 1.00 31.13 H new ATOM 0 HA LYS A 5 -2.482 -3.628 0.489 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -2.319 -0.951 0.207 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -1.838 -1.108 1.885 1.00 65.21 H new ATOM 0 HG2 LYS A 5 0.028 -2.468 1.371 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -0.642 -2.989 -0.163 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -0.043 -1.001 -1.268 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -0.056 -0.050 0.204 1.00 42.22 H new ATOM 0 HE2 LYS A 5 1.948 -2.203 0.336 1.00 72.30 H new ATOM 0 HE3 LYS A 5 2.213 -1.167 -1.052 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 3.344 -0.324 0.897 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 2.136 0.765 0.408 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 1.880 -0.239 1.753 1.00 50.31 H new ATOM 102 N ASN A 6 -3.807 -2.724 3.333 1.00 23.22 N ATOM 103 CA ASN A 6 -3.982 -3.126 4.718 1.00 41.53 C ATOM 104 C ASN A 6 -4.690 -4.481 4.767 1.00 3.14 C ATOM 105 O ASN A 6 -4.040 -5.524 4.790 1.00 51.33 O ATOM 106 CB ASN A 6 -4.841 -2.115 5.480 1.00 43.31 C ATOM 107 CG ASN A 6 -3.968 -1.091 6.210 1.00 34.01 C ATOM 108 OD1 ASN A 6 -3.521 -0.105 5.648 1.00 44.12 O ATOM 109 ND2 ASN A 6 -3.750 -1.381 7.490 1.00 51.31 N ATOM 0 H ASN A 6 -4.380 -1.931 3.043 1.00 23.22 H new ATOM 0 HA ASN A 6 -2.996 -3.182 5.180 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -5.506 -1.602 4.786 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -5.472 -2.638 6.199 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -3.178 -0.761 8.063 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -4.155 -2.224 7.898 1.00 51.31 H new ATOM 116 N GLY A 7 -6.014 -4.420 4.782 1.00 4.03 N ATOM 117 CA GLY A 7 -6.818 -5.629 4.828 1.00 10.12 C ATOM 118 C GLY A 7 -7.372 -5.866 6.235 1.00 55.24 C ATOM 119 O GLY A 7 -6.618 -5.900 7.205 1.00 35.53 O ATOM 0 H GLY A 7 -6.549 -3.552 4.763 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -7.641 -5.550 4.118 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -6.214 -6.483 4.522 1.00 10.12 H new ATOM 123 N ILE A 8 -8.686 -6.025 6.298 1.00 13.44 N ATOM 124 CA ILE A 8 -9.351 -6.257 7.570 1.00 34.31 C ATOM 125 C ILE A 8 -9.694 -4.913 8.214 1.00 71.33 C ATOM 126 O ILE A 8 -10.453 -4.860 9.181 1.00 42.31 O ATOM 127 CB ILE A 8 -8.501 -7.167 8.460 1.00 64.54 C ATOM 128 CG1 ILE A 8 -9.357 -8.263 9.099 1.00 4.34 C ATOM 129 CG2 ILE A 8 -7.738 -6.352 9.506 1.00 1.41 C ATOM 130 CD1 ILE A 8 -9.444 -9.490 8.190 1.00 60.33 C ATOM 0 H ILE A 8 -9.308 -5.998 5.490 1.00 13.44 H new ATOM 0 HA ILE A 8 -10.291 -6.786 7.418 1.00 34.31 H new ATOM 0 HB ILE A 8 -7.759 -7.662 7.834 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -8.931 -8.548 10.061 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -10.358 -7.879 9.295 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -7.142 -7.022 10.125 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -7.081 -5.641 9.005 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -8.446 -5.812 10.134 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -10.058 -10.254 8.668 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -9.893 -9.206 7.238 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -8.443 -9.885 8.016 1.00 60.33 H new ATOM 142 N GLY A 9 -9.119 -3.860 7.653 1.00 23.40 N ATOM 143 CA GLY A 9 -9.355 -2.519 8.161 1.00 64.01 C ATOM 144 C GLY A 9 -10.228 -1.713 7.197 1.00 23.31 C ATOM 145 O GLY A 9 -10.716 -0.640 7.546 1.00 23.42 O ATOM 0 H GLY A 9 -8.490 -3.908 6.851 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -9.840 -2.576 9.136 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -8.403 -2.009 8.308 1.00 64.01 H new ATOM 149 N TYR A 10 -10.398 -2.263 6.004 1.00 32.14 N ATOM 150 CA TYR A 10 -11.204 -1.608 4.987 1.00 31.33 C ATOM 151 C TYR A 10 -12.690 -1.657 5.350 1.00 62.51 C ATOM 152 O TYR A 10 -13.415 -0.685 5.140 1.00 4.42 O ATOM 153 CB TYR A 10 -10.980 -2.400 3.697 1.00 75.02 C ATOM 154 CG TYR A 10 -11.988 -3.529 3.479 1.00 35.32 C ATOM 155 CD1 TYR A 10 -13.306 -3.234 3.193 1.00 11.53 C ATOM 156 CD2 TYR A 10 -11.581 -4.845 3.566 1.00 52.11 C ATOM 157 CE1 TYR A 10 -14.254 -4.297 2.987 1.00 34.52 C ATOM 158 CE2 TYR A 10 -12.529 -5.909 3.359 1.00 55.12 C ATOM 159 CZ TYR A 10 -13.819 -5.582 3.080 1.00 42.22 C ATOM 160 OH TYR A 10 -14.715 -6.586 2.885 1.00 65.41 O ATOM 0 H TYR A 10 -9.992 -3.154 5.719 1.00 32.14 H new ATOM 0 HA TYR A 10 -10.921 -0.560 4.889 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -11.027 -1.716 2.850 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -9.975 -2.821 3.711 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -13.626 -2.205 3.124 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -10.550 -5.077 3.790 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -15.288 -4.079 2.764 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -12.223 -6.943 3.424 1.00 55.12 H new ATOM 0 HH TYR A 10 -14.264 -7.451 2.981 1.00 65.41 H new ATOM 170 N ALA A 11 -13.098 -2.796 5.888 1.00 62.43 N ATOM 171 CA ALA A 11 -14.484 -2.983 6.282 1.00 51.34 C ATOM 172 C ALA A 11 -14.887 -1.875 7.256 1.00 31.44 C ATOM 173 O ALA A 11 -15.840 -1.139 7.005 1.00 51.04 O ATOM 174 CB ALA A 11 -14.660 -4.380 6.882 1.00 34.10 C ATOM 0 H ALA A 11 -12.493 -3.599 6.061 1.00 62.43 H new ATOM 0 HA ALA A 11 -15.142 -2.915 5.416 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -15.700 -4.521 7.178 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -14.389 -5.131 6.140 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -14.017 -4.484 7.756 1.00 34.10 H new ATOM 180 N ILE A 12 -14.140 -1.790 8.348 1.00 10.41 N ATOM 181 CA ILE A 12 -14.408 -0.784 9.361 1.00 0.11 C ATOM 182 C ILE A 12 -14.179 0.606 8.766 1.00 73.14 C ATOM 183 O ILE A 12 -14.883 1.556 9.108 1.00 4.51 O ATOM 184 CB ILE A 12 -13.582 -1.058 10.620 1.00 54.43 C ATOM 185 CG1 ILE A 12 -13.718 0.088 11.625 1.00 15.21 C ATOM 186 CG2 ILE A 12 -12.121 -1.340 10.266 1.00 35.32 C ATOM 187 CD1 ILE A 12 -12.913 1.309 11.176 1.00 12.32 C ATOM 0 H ILE A 12 -13.350 -2.402 8.553 1.00 10.41 H new ATOM 0 HA ILE A 12 -15.451 -0.829 9.676 1.00 0.11 H new ATOM 0 HB ILE A 12 -13.976 -1.954 11.099 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -14.768 0.360 11.732 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -13.372 -0.240 12.605 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -11.556 -1.531 11.178 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -12.066 -2.213 9.615 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -11.698 -0.477 9.752 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -13.027 2.109 11.908 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -11.860 1.040 11.093 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -13.278 1.649 10.207 1.00 12.32 H new ATOM 199 N GLY A 13 -13.193 0.683 7.885 1.00 42.02 N ATOM 200 CA GLY A 13 -12.862 1.942 7.239 1.00 33.53 C ATOM 201 C GLY A 13 -13.998 2.402 6.323 1.00 10.52 C ATOM 202 O GLY A 13 -14.194 3.600 6.127 1.00 23.01 O ATOM 0 H GLY A 13 -12.612 -0.106 7.603 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -12.668 2.703 7.995 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -11.946 1.828 6.659 1.00 33.53 H new ATOM 206 N TYR A 14 -14.715 1.426 5.786 1.00 14.02 N ATOM 207 CA TYR A 14 -15.825 1.717 4.895 1.00 70.43 C ATOM 208 C TYR A 14 -17.038 2.224 5.678 1.00 14.24 C ATOM 209 O TYR A 14 -17.595 3.272 5.355 1.00 60.31 O ATOM 210 CB TYR A 14 -16.185 0.390 4.224 1.00 14.31 C ATOM 211 CG TYR A 14 -17.624 0.324 3.706 1.00 4.42 C ATOM 212 CD1 TYR A 14 -17.982 1.024 2.572 1.00 41.55 C ATOM 213 CD2 TYR A 14 -18.563 -0.435 4.374 1.00 53.34 C ATOM 214 CE1 TYR A 14 -19.335 0.962 2.085 1.00 55.51 C ATOM 215 CE2 TYR A 14 -19.917 -0.497 3.887 1.00 41.30 C ATOM 216 CZ TYR A 14 -20.236 0.205 2.766 1.00 42.45 C ATOM 217 OH TYR A 14 -21.515 0.147 2.307 1.00 60.40 O ATOM 0 H TYR A 14 -14.549 0.433 5.951 1.00 14.02 H new ATOM 0 HA TYR A 14 -15.549 2.488 4.176 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -15.502 0.218 3.392 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -16.029 -0.420 4.937 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -17.247 1.618 2.050 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -18.283 -0.982 5.262 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -19.628 1.505 1.198 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -20.662 -1.087 4.400 1.00 41.30 H new ATOM 0 HH TYR A 14 -22.047 -0.432 2.892 1.00 60.40 H new ATOM 227 N ALA A 15 -17.411 1.457 6.692 1.00 33.33 N ATOM 228 CA ALA A 15 -18.548 1.815 7.522 1.00 61.23 C ATOM 229 C ALA A 15 -18.255 3.137 8.235 1.00 51.23 C ATOM 230 O ALA A 15 -19.064 4.062 8.191 1.00 13.42 O ATOM 231 CB ALA A 15 -18.843 0.678 8.502 1.00 42.44 C ATOM 0 H ALA A 15 -16.946 0.589 6.957 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.439 1.959 6.911 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -19.696 0.947 9.125 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -19.072 -0.231 7.946 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -17.972 0.507 9.134 1.00 42.44 H new ATOM 237 N PHE A 16 -17.097 3.183 8.878 1.00 72.32 N ATOM 238 CA PHE A 16 -16.689 4.376 9.599 1.00 10.04 C ATOM 239 C PHE A 16 -16.372 5.520 8.633 1.00 61.43 C ATOM 240 O PHE A 16 -16.936 6.607 8.748 1.00 11.24 O ATOM 241 CB PHE A 16 -15.421 4.016 10.377 1.00 75.50 C ATOM 242 CG PHE A 16 -15.184 4.882 11.616 1.00 65.01 C ATOM 243 CD1 PHE A 16 -15.714 6.133 11.682 1.00 14.42 C ATOM 244 CD2 PHE A 16 -14.443 4.401 12.650 1.00 2.10 C ATOM 245 CE1 PHE A 16 -15.493 6.937 12.832 1.00 32.25 C ATOM 246 CE2 PHE A 16 -14.224 5.205 13.799 1.00 4.54 C ATOM 247 CZ PHE A 16 -14.754 6.456 13.866 1.00 75.03 C ATOM 0 H PHE A 16 -16.429 2.413 8.914 1.00 72.32 H new ATOM 0 HA PHE A 16 -17.492 4.705 10.258 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -15.479 2.971 10.682 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -14.561 4.107 9.713 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -16.302 6.515 10.861 1.00 14.42 H new ATOM 0 HD2 PHE A 16 -14.022 3.408 12.597 1.00 2.10 H new ATOM 0 HE1 PHE A 16 -15.912 7.931 12.885 1.00 32.25 H new ATOM 0 HE2 PHE A 16 -13.636 4.823 14.621 1.00 4.54 H new ATOM 0 HZ PHE A 16 -14.587 7.067 14.741 1.00 75.03 H new ATOM 257 N GLY A 17 -15.472 5.236 7.704 1.00 31.25 N ATOM 258 CA GLY A 17 -15.074 6.227 6.718 1.00 1.51 C ATOM 259 C GLY A 17 -16.284 6.730 5.928 1.00 71.55 C ATOM 260 O GLY A 17 -16.227 7.792 5.310 1.00 12.31 O ATOM 0 H GLY A 17 -15.006 4.333 7.613 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -14.586 7.065 7.216 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -14.344 5.793 6.035 1.00 1.51 H new ATOM 264 N ALA A 18 -17.350 5.946 5.976 1.00 10.12 N ATOM 265 CA ALA A 18 -18.571 6.299 5.272 1.00 31.33 C ATOM 266 C ALA A 18 -19.257 7.456 6.000 1.00 53.22 C ATOM 267 O ALA A 18 -19.601 8.464 5.385 1.00 31.25 O ATOM 268 CB ALA A 18 -19.470 5.066 5.158 1.00 62.04 C ATOM 0 H ALA A 18 -17.394 5.067 6.492 1.00 10.12 H new ATOM 0 HA ALA A 18 -18.347 6.633 4.259 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -20.386 5.331 4.630 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -18.947 4.284 4.607 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -19.718 4.703 6.155 1.00 62.04 H new ATOM 274 N VAL A 19 -19.437 7.272 7.300 1.00 75.24 N ATOM 275 CA VAL A 19 -20.076 8.288 8.119 1.00 21.44 C ATOM 276 C VAL A 19 -19.139 9.489 8.257 1.00 20.13 C ATOM 277 O VAL A 19 -19.592 10.631 8.322 1.00 40.13 O ATOM 278 CB VAL A 19 -20.487 7.692 9.466 1.00 35.54 C ATOM 279 CG1 VAL A 19 -20.937 6.239 9.308 1.00 33.10 C ATOM 280 CG2 VAL A 19 -19.352 7.807 10.486 1.00 4.32 C ATOM 0 H VAL A 19 -19.151 6.434 7.806 1.00 75.24 H new ATOM 0 HA VAL A 19 -20.991 8.642 7.644 1.00 21.44 H new ATOM 0 HB VAL A 19 -21.334 8.266 9.842 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -21.224 5.839 10.281 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -21.790 6.194 8.631 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -20.118 5.647 8.899 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -19.671 7.376 11.435 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -18.477 7.270 10.119 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -19.099 8.857 10.632 1.00 4.32 H new ATOM 290 N GLU A 20 -17.849 9.191 8.298 1.00 53.44 N ATOM 291 CA GLU A 20 -16.843 10.232 8.427 1.00 24.40 C ATOM 292 C GLU A 20 -16.746 11.041 7.131 1.00 34.13 C ATOM 293 O GLU A 20 -16.450 12.234 7.161 1.00 2.22 O ATOM 294 CB GLU A 20 -15.484 9.639 8.805 1.00 23.33 C ATOM 295 CG GLU A 20 -15.558 8.920 10.155 1.00 70.53 C ATOM 296 CD GLU A 20 -15.270 9.886 11.306 1.00 11.13 C ATOM 297 OE1 GLU A 20 -14.218 9.780 11.956 1.00 71.23 O ATOM 298 OE2 GLU A 20 -16.184 10.771 11.517 1.00 34.11 O ATOM 0 H GLU A 20 -17.477 8.243 8.244 1.00 53.44 H new ATOM 0 HA GLU A 20 -17.146 10.904 9.230 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -15.160 8.940 8.034 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -14.737 10.431 8.851 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -16.547 8.480 10.283 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -14.840 8.100 10.175 1.00 70.53 H new ATOM 306 N ARG A 21 -17.001 10.358 6.025 1.00 31.12 N ATOM 307 CA ARG A 21 -16.947 10.998 4.721 1.00 13.02 C ATOM 308 C ARG A 21 -17.854 12.229 4.696 1.00 41.42 C ATOM 309 O ARG A 21 -17.440 13.301 4.258 1.00 24.24 O ATOM 310 CB ARG A 21 -17.377 10.033 3.616 1.00 43.11 C ATOM 311 CG ARG A 21 -16.209 9.717 2.678 1.00 43.42 C ATOM 312 CD ARG A 21 -16.484 8.448 1.869 1.00 4.14 C ATOM 313 NE ARG A 21 -17.628 8.669 0.956 1.00 25.42 N ATOM 314 CZ ARG A 21 -17.525 9.234 -0.266 1.00 62.14 C ATOM 315 NH1 ARG A 21 -16.325 9.644 -0.732 1.00 72.23 N ATOM 316 NH2 ARG A 21 -18.614 9.382 -0.997 1.00 31.42 N ATOM 0 H ARG A 21 -17.246 9.368 6.005 1.00 31.12 H new ATOM 0 HA ARG A 21 -15.915 11.300 4.542 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -17.752 9.110 4.059 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -18.198 10.469 3.046 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -16.044 10.555 2.001 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -15.295 9.592 3.259 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -15.598 8.173 1.296 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -16.700 7.618 2.541 1.00 4.14 H new ATOM 0 HE ARG A 21 -18.553 8.376 1.270 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -15.489 9.528 -0.160 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -16.255 10.070 -1.656 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -19.516 9.071 -0.637 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -18.553 9.807 -1.922 1.00 31.42 H new ATOM 329 N ALA A 22 -19.075 12.034 5.172 1.00 25.01 N ATOM 330 CA ALA A 22 -20.045 13.116 5.209 1.00 13.32 C ATOM 331 C ALA A 22 -19.572 14.186 6.194 1.00 3.22 C ATOM 332 O ALA A 22 -19.869 15.367 6.022 1.00 34.04 O ATOM 333 CB ALA A 22 -21.421 12.555 5.574 1.00 13.24 C ATOM 0 H ALA A 22 -19.415 11.144 5.535 1.00 25.01 H new ATOM 0 HA ALA A 22 -20.133 13.586 4.230 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -22.149 13.366 5.602 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -21.724 11.821 4.828 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -21.371 12.078 6.553 1.00 13.24 H new ATOM 339 N VAL A 23 -18.843 13.735 7.204 1.00 25.41 N ATOM 340 CA VAL A 23 -18.325 14.639 8.217 1.00 13.32 C ATOM 341 C VAL A 23 -17.200 15.482 7.614 1.00 62.22 C ATOM 342 O VAL A 23 -16.854 16.535 8.147 1.00 41.33 O ATOM 343 CB VAL A 23 -17.885 13.847 9.450 1.00 61.24 C ATOM 344 CG1 VAL A 23 -16.891 14.650 10.290 1.00 13.45 C ATOM 345 CG2 VAL A 23 -19.092 13.421 10.287 1.00 40.44 C ATOM 0 H VAL A 23 -18.599 12.755 7.343 1.00 25.41 H new ATOM 0 HA VAL A 23 -19.103 15.326 8.550 1.00 13.32 H new ATOM 0 HB VAL A 23 -17.381 12.944 9.106 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -16.594 14.065 11.160 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -16.011 14.881 9.690 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -17.359 15.578 10.619 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -18.752 12.860 11.157 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -19.637 14.306 10.616 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -19.749 12.793 9.685 1.00 40.44 H new ATOM 355 N LEU A 24 -16.659 14.986 6.511 1.00 12.00 N ATOM 356 CA LEU A 24 -15.579 15.681 5.830 1.00 11.05 C ATOM 357 C LEU A 24 -16.168 16.637 4.790 1.00 5.54 C ATOM 358 O LEU A 24 -15.631 17.719 4.561 1.00 33.33 O ATOM 359 CB LEU A 24 -14.581 14.679 5.247 1.00 25.20 C ATOM 360 CG LEU A 24 -13.775 13.868 6.263 1.00 52.31 C ATOM 361 CD1 LEU A 24 -12.626 13.121 5.581 1.00 60.34 C ATOM 362 CD2 LEU A 24 -13.282 14.756 7.407 1.00 44.02 C ATOM 0 H LEU A 24 -16.948 14.112 6.072 1.00 12.00 H new ATOM 0 HA LEU A 24 -15.012 16.287 6.536 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -15.125 13.985 4.607 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -13.883 15.221 4.608 1.00 25.20 H new ATOM 0 HG LEU A 24 -14.433 13.117 6.700 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -12.069 12.552 6.326 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -13.029 12.440 4.831 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -11.961 13.838 5.100 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -12.712 14.154 8.115 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -12.646 15.545 7.007 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -14.137 15.202 7.916 1.00 44.02 H new ATOM 374 N GLY A 25 -17.267 16.202 4.190 1.00 31.43 N ATOM 375 CA GLY A 25 -17.935 17.005 3.180 1.00 73.02 C ATOM 376 C GLY A 25 -18.414 18.336 3.766 1.00 31.34 C ATOM 377 O GLY A 25 -17.770 19.367 3.582 1.00 12.43 O ATOM 0 H GLY A 25 -17.711 15.304 4.384 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -17.253 17.193 2.350 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -18.785 16.455 2.776 1.00 73.02 H new ATOM 381 N GLY A 26 -19.540 18.268 4.461 1.00 0.50 N ATOM 382 CA GLY A 26 -20.113 19.454 5.075 1.00 61.40 C ATOM 383 C GLY A 26 -21.548 19.193 5.538 1.00 23.03 C ATOM 384 O GLY A 26 -22.476 19.199 4.729 1.00 15.52 O ATOM 0 H GLY A 26 -20.071 17.410 4.613 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -19.503 19.759 5.925 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -20.101 20.279 4.362 1.00 61.40 H new ATOM 388 N SER A 27 -21.685 18.971 6.837 1.00 13.12 N ATOM 389 CA SER A 27 -22.991 18.709 7.417 1.00 34.11 C ATOM 390 C SER A 27 -23.169 19.526 8.698 1.00 13.05 C ATOM 391 O SER A 27 -22.230 20.172 9.162 1.00 33.04 O ATOM 392 CB SER A 27 -23.176 17.219 7.708 1.00 4.33 C ATOM 393 OG SER A 27 -22.236 16.416 6.997 1.00 0.23 O ATOM 0 H SER A 27 -20.913 18.967 7.504 1.00 13.12 H new ATOM 0 HA SER A 27 -23.751 19.008 6.695 1.00 34.11 H new ATOM 0 HB2 SER A 27 -23.068 17.042 8.778 1.00 4.33 H new ATOM 0 HB3 SER A 27 -24.188 16.919 7.436 1.00 4.33 H new ATOM 0 HG SER A 27 -22.385 15.471 7.210 1.00 0.23 H new ATOM 399 N ARG A 28 -24.379 19.470 9.235 1.00 70.33 N ATOM 400 CA ARG A 28 -24.691 20.197 10.455 1.00 43.53 C ATOM 401 C ARG A 28 -24.824 21.693 10.162 1.00 22.32 C ATOM 402 O ARG A 28 -24.712 22.117 9.012 1.00 72.04 O ATOM 403 CB ARG A 28 -23.606 19.986 11.513 1.00 60.53 C ATOM 404 CG ARG A 28 -23.138 18.530 11.537 1.00 63.52 C ATOM 405 CD ARG A 28 -23.047 18.007 12.972 1.00 24.21 C ATOM 406 NE ARG A 28 -21.913 17.063 13.095 1.00 52.41 N ATOM 407 CZ ARG A 28 -21.437 16.602 14.271 1.00 1.45 C ATOM 408 NH1 ARG A 28 -21.994 16.993 15.437 1.00 72.51 N ATOM 409 NH2 ARG A 28 -20.419 15.762 14.263 1.00 75.44 N ATOM 0 H ARG A 28 -25.155 18.933 8.848 1.00 70.33 H new ATOM 0 HA ARG A 28 -25.636 19.813 10.838 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -22.759 20.640 11.306 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -23.991 20.264 12.494 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -23.830 17.912 10.964 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -22.164 18.449 11.054 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -22.915 18.839 13.664 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -23.977 17.509 13.246 1.00 24.21 H new ATOM 0 HE ARG A 28 -21.464 16.741 12.238 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -22.781 17.642 15.434 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -21.628 16.640 16.321 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -20.005 15.471 13.377 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -20.047 15.404 15.142 1.00 75.44 H new ATOM 422 N ASP A 29 -25.061 22.451 11.221 1.00 43.15 N ATOM 423 CA ASP A 29 -25.212 23.892 11.092 1.00 14.34 C ATOM 424 C ASP A 29 -24.132 24.588 11.923 1.00 64.13 C ATOM 425 O ASP A 29 -23.542 25.573 11.480 1.00 34.24 O ATOM 426 CB ASP A 29 -26.576 24.351 11.608 1.00 21.22 C ATOM 427 CG ASP A 29 -27.748 24.086 10.661 1.00 54.34 C ATOM 428 OD1 ASP A 29 -27.669 23.225 9.772 1.00 54.13 O ATOM 429 OD2 ASP A 29 -28.793 24.814 10.869 1.00 74.13 O ATOM 0 H ASP A 29 -25.152 22.096 12.173 1.00 43.15 H new ATOM 0 HA ASP A 29 -25.122 24.149 10.036 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -26.775 23.853 12.557 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -26.529 25.420 11.813 1.00 21.22 H new ATOM 435 N TYR A 30 -23.907 24.051 13.112 1.00 41.51 N ATOM 436 CA TYR A 30 -22.909 24.610 14.009 1.00 11.53 C ATOM 437 C TYR A 30 -21.541 23.964 13.777 1.00 53.13 C ATOM 438 O TYR A 30 -21.085 23.159 14.588 1.00 73.45 O ATOM 439 CB TYR A 30 -23.383 24.278 15.426 1.00 62.12 C ATOM 440 CG TYR A 30 -24.618 25.065 15.868 1.00 0.24 C ATOM 441 CD1 TYR A 30 -24.575 26.442 15.923 1.00 44.31 C ATOM 442 CD2 TYR A 30 -25.775 24.396 16.215 1.00 52.24 C ATOM 443 CE1 TYR A 30 -25.738 27.183 16.340 1.00 70.11 C ATOM 444 CE2 TYR A 30 -26.937 25.136 16.632 1.00 64.24 C ATOM 445 CZ TYR A 30 -26.861 26.493 16.674 1.00 33.21 C ATOM 446 OH TYR A 30 -27.959 27.193 17.068 1.00 50.52 O ATOM 0 H TYR A 30 -24.398 23.235 13.476 1.00 41.51 H new ATOM 0 HA TYR A 30 -22.802 25.682 13.844 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -23.604 23.212 15.484 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -22.570 24.474 16.125 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -23.669 26.965 15.653 1.00 44.31 H new ATOM 0 HD2 TYR A 30 -25.808 23.317 16.174 1.00 52.24 H new ATOM 0 HE1 TYR A 30 -25.718 28.262 16.386 1.00 70.11 H new ATOM 0 HE2 TYR A 30 -27.848 24.625 16.905 1.00 64.24 H new ATOM 0 HH TYR A 30 -28.687 26.570 17.275 1.00 50.52 H new ATOM 456 N ASN A 31 -20.925 24.342 12.666 1.00 24.23 N ATOM 457 CA ASN A 31 -19.619 23.810 12.318 1.00 24.22 C ATOM 458 C ASN A 31 -18.814 24.886 11.586 1.00 75.13 C ATOM 459 O ASN A 31 -19.180 25.299 10.486 1.00 72.02 O ATOM 460 CB ASN A 31 -19.746 22.600 11.390 1.00 4.34 C ATOM 461 CG ASN A 31 -19.130 21.353 12.027 1.00 24.52 C ATOM 462 OD1 ASN A 31 -18.299 20.674 11.447 1.00 4.53 O ATOM 463 ND2 ASN A 31 -19.582 21.092 13.250 1.00 11.34 N ATOM 0 H ASN A 31 -21.306 25.010 11.996 1.00 24.23 H new ATOM 0 HA ASN A 31 -19.122 23.506 13.239 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -20.797 22.417 11.167 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -19.251 22.811 10.442 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -19.232 20.282 13.761 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -20.279 21.702 13.677 1.00 11.34 H new ATOM 470 N LYS A 32 -17.732 25.308 12.223 1.00 20.01 N ATOM 471 CA LYS A 32 -16.873 26.327 11.646 1.00 20.33 C ATOM 472 C LYS A 32 -15.556 26.378 12.422 1.00 41.32 C ATOM 473 O LYS A 32 -15.193 25.417 13.099 1.00 2.20 O ATOM 474 CB LYS A 32 -17.603 27.671 11.585 1.00 1.13 C ATOM 475 CG LYS A 32 -16.692 28.763 11.019 1.00 15.21 C ATOM 476 CD LYS A 32 -16.734 30.018 11.893 1.00 71.15 C ATOM 477 CE LYS A 32 -16.976 31.269 11.046 1.00 1.35 C ATOM 478 NZ LYS A 32 -15.976 32.313 11.365 1.00 64.44 N ATOM 0 H LYS A 32 -17.430 24.962 13.134 1.00 20.01 H new ATOM 0 HA LYS A 32 -16.626 26.077 10.614 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -18.494 27.577 10.964 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -17.938 27.953 12.583 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -15.669 28.392 10.957 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -17.003 29.011 10.004 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -17.524 29.920 12.638 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -15.794 30.119 12.436 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -16.920 31.015 9.987 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -17.980 31.651 11.230 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -16.155 33.155 10.781 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -16.048 32.567 12.371 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -15.021 31.951 11.167 1.00 64.44 H new TER 491 LYS A 32