USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 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+ 171:sc= -0.139 (180deg=-0.276) USER MOD Single : A 3 SER OG : rot -48:sc= 0.0138 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.525 X(o=-0.52,f=-0.063) 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 -45:sc= -0.0107! USER MOD Single : A 30 TYR OH : rot 79:sc= 1.15 USER MOD Single : A 31 ASN : amide:sc= -0.0142 X(o=-0.014,f=-0.38) USER MOD Single : A 32 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0463) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.325 0.000 0.000 1.00 11.00 N ATOM 2 CA ARG A 1 2.073 0.000 -1.246 1.00 3.05 C ATOM 3 C ARG A 1 2.019 -1.383 -1.897 1.00 62.23 C ATOM 4 O ARG A 1 2.777 -1.667 -2.824 1.00 11.32 O ATOM 5 CB ARG A 1 3.534 0.389 -1.010 1.00 63.51 C ATOM 6 CG ARG A 1 3.822 1.792 -1.547 1.00 15.45 C ATOM 7 CD ARG A 1 3.747 2.833 -0.427 1.00 74.13 C ATOM 8 NE ARG A 1 4.269 4.131 -0.908 1.00 4.54 N ATOM 9 CZ ARG A 1 3.969 5.322 -0.347 1.00 42.31 C ATOM 10 NH1 ARG A 1 3.145 5.389 0.720 1.00 24.14 N ATOM 11 NH2 ARG A 1 4.493 6.421 -0.858 1.00 61.35 N ATOM 0 H1 ARG A 1 1.494 0.893 0.506 1.00 11.00 H new ATOM 0 H2 ARG A 1 0.310 -0.095 -0.205 1.00 11.00 H new ATOM 0 H3 ARG A 1 1.635 -0.797 0.591 1.00 11.00 H new ATOM 0 HA ARG A 1 1.615 0.735 -1.908 1.00 3.05 H new ATOM 0 HB2 ARG A 1 3.756 0.351 0.056 1.00 63.51 H new ATOM 0 HB3 ARG A 1 4.189 -0.332 -1.498 1.00 63.51 H new ATOM 0 HG2 ARG A 1 4.811 1.815 -2.004 1.00 15.45 H new ATOM 0 HG3 ARG A 1 3.104 2.041 -2.329 1.00 15.45 H new ATOM 0 HD2 ARG A 1 2.715 2.947 -0.094 1.00 74.13 H new ATOM 0 HD3 ARG A 1 4.324 2.496 0.434 1.00 74.13 H new ATOM 0 HE ARG A 1 4.895 4.126 -1.714 1.00 4.54 H new ATOM 0 HH11 ARG A 1 2.744 4.536 1.109 1.00 24.14 H new ATOM 0 HH12 ARG A 1 2.924 6.293 1.138 1.00 24.14 H new ATOM 0 HH21 ARG A 1 5.114 6.362 -1.665 1.00 61.35 H new ATOM 0 HH22 ARG A 1 4.276 7.329 -0.446 1.00 61.35 H new ATOM 24 N ARG A 2 1.116 -2.208 -1.387 1.00 41.43 N ATOM 25 CA ARG A 2 0.953 -3.554 -1.908 1.00 63.22 C ATOM 26 C ARG A 2 -0.508 -3.994 -1.796 1.00 1.13 C ATOM 27 O ARG A 2 -0.800 -5.188 -1.762 1.00 64.44 O ATOM 28 CB ARG A 2 1.837 -4.548 -1.152 1.00 43.10 C ATOM 29 CG ARG A 2 3.152 -4.789 -1.897 1.00 31.32 C ATOM 30 CD ARG A 2 3.395 -6.285 -2.109 1.00 40.13 C ATOM 31 NE ARG A 2 4.139 -6.845 -0.959 1.00 73.30 N ATOM 32 CZ ARG A 2 5.483 -6.816 -0.840 1.00 61.02 C ATOM 33 NH1 ARG A 2 6.244 -6.252 -1.802 1.00 71.34 N ATOM 34 NH2 ARG A 2 6.043 -7.347 0.231 1.00 73.11 N ATOM 0 H ARG A 2 0.490 -1.970 -0.618 1.00 41.43 H new ATOM 0 HA ARG A 2 1.253 -3.542 -2.956 1.00 63.22 H new ATOM 0 HB2 ARG A 2 2.046 -4.167 -0.152 1.00 43.10 H new ATOM 0 HB3 ARG A 2 1.306 -5.492 -1.029 1.00 43.10 H new ATOM 0 HG2 ARG A 2 3.127 -4.281 -2.861 1.00 31.32 H new ATOM 0 HG3 ARG A 2 3.979 -4.359 -1.332 1.00 31.32 H new ATOM 0 HD2 ARG A 2 2.443 -6.804 -2.224 1.00 40.13 H new ATOM 0 HD3 ARG A 2 3.958 -6.444 -3.029 1.00 40.13 H new ATOM 0 HE ARG A 2 3.602 -7.280 -0.209 1.00 73.30 H new ATOM 0 HH11 ARG A 2 5.804 -5.844 -2.627 1.00 71.34 H new ATOM 0 HH12 ARG A 2 7.259 -6.234 -1.704 1.00 71.34 H new ATOM 0 HH21 ARG A 2 5.461 -7.771 0.954 1.00 73.11 H new ATOM 0 HH22 ARG A 2 7.057 -7.333 0.336 1.00 73.11 H new ATOM 47 N SER A 3 -1.388 -3.005 -1.740 1.00 44.33 N ATOM 48 CA SER A 3 -2.811 -3.275 -1.632 1.00 53.52 C ATOM 49 C SER A 3 -3.168 -3.634 -0.188 1.00 64.14 C ATOM 50 O SER A 3 -4.291 -4.050 0.093 1.00 44.14 O ATOM 51 CB SER A 3 -3.232 -4.400 -2.579 1.00 21.51 C ATOM 52 OG SER A 3 -4.619 -4.337 -2.901 1.00 64.01 O ATOM 0 H SER A 3 -1.143 -2.015 -1.767 1.00 44.33 H new ATOM 0 HA SER A 3 -3.353 -2.374 -1.920 1.00 53.52 H new ATOM 0 HB2 SER A 3 -2.644 -4.341 -3.495 1.00 21.51 H new ATOM 0 HB3 SER A 3 -3.010 -5.363 -2.119 1.00 21.51 H new ATOM 0 HG SER A 3 -5.140 -4.217 -2.080 1.00 64.01 H new ATOM 58 N ARG A 4 -2.190 -3.461 0.689 1.00 13.22 N ATOM 59 CA ARG A 4 -2.387 -3.762 2.097 1.00 4.11 C ATOM 60 C ARG A 4 -3.111 -2.607 2.791 1.00 41.40 C ATOM 61 O ARG A 4 -3.586 -2.754 3.916 1.00 54.52 O ATOM 62 CB ARG A 4 -1.050 -4.011 2.799 1.00 61.45 C ATOM 63 CG ARG A 4 -0.811 -5.508 3.007 1.00 71.32 C ATOM 64 CD ARG A 4 -1.089 -5.911 4.456 1.00 31.44 C ATOM 65 NE ARG A 4 0.056 -6.676 4.998 1.00 64.34 N ATOM 66 CZ ARG A 4 0.526 -7.820 4.456 1.00 31.53 C ATOM 67 NH1 ARG A 4 -0.049 -8.343 3.352 1.00 12.51 N ATOM 68 NH2 ARG A 4 1.556 -8.421 5.023 1.00 73.10 N ATOM 0 H ARG A 4 -1.260 -3.117 0.452 1.00 13.22 H new ATOM 0 HA ARG A 4 -2.993 -4.666 2.161 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -0.239 -3.589 2.205 1.00 61.45 H new ATOM 0 HB3 ARG A 4 -1.040 -3.500 3.762 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -1.454 -6.079 2.337 1.00 71.32 H new ATOM 0 HG3 ARG A 4 0.219 -5.755 2.748 1.00 71.32 H new ATOM 0 HD2 ARG A 4 -1.262 -5.022 5.062 1.00 31.44 H new ATOM 0 HD3 ARG A 4 -1.996 -6.513 4.507 1.00 31.44 H new ATOM 0 HE ARG A 4 0.519 -6.317 5.833 1.00 64.34 H new ATOM 0 HH11 ARG A 4 -0.845 -7.874 2.921 1.00 12.51 H new ATOM 0 HH12 ARG A 4 0.313 -9.208 2.949 1.00 12.51 H new ATOM 0 HH21 ARG A 4 1.984 -8.020 5.858 1.00 73.10 H new ATOM 0 HH22 ARG A 4 1.923 -9.286 4.626 1.00 73.10 H new ATOM 81 N LYS A 5 -3.172 -1.483 2.091 1.00 31.13 N ATOM 82 CA LYS A 5 -3.831 -0.303 2.626 1.00 25.30 C ATOM 83 C LYS A 5 -5.311 -0.333 2.242 1.00 52.43 C ATOM 84 O LYS A 5 -6.141 0.288 2.905 1.00 44.23 O ATOM 85 CB LYS A 5 -3.104 0.966 2.177 1.00 65.21 C ATOM 86 CG LYS A 5 -1.747 1.096 2.873 1.00 51.12 C ATOM 87 CD LYS A 5 -1.437 2.558 3.200 1.00 42.22 C ATOM 88 CE LYS A 5 -0.076 2.970 2.634 1.00 72.30 C ATOM 89 NZ LYS A 5 0.719 3.679 3.661 1.00 50.31 N ATOM 0 H LYS A 5 -2.776 -1.365 1.158 1.00 31.13 H new ATOM 0 HA LYS A 5 -3.784 -0.301 3.715 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -2.962 0.945 1.096 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -3.717 1.839 2.401 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -1.746 0.506 3.790 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -0.965 0.689 2.232 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -2.216 3.200 2.788 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -1.444 2.702 4.280 1.00 42.22 H new ATOM 0 HE2 LYS A 5 0.465 2.087 2.292 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -0.216 3.614 1.766 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 1.639 3.952 3.261 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 0.209 4.532 3.968 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 0.869 3.053 4.478 1.00 50.31 H new ATOM 102 N ASN A 6 -5.598 -1.060 1.172 1.00 23.22 N ATOM 103 CA ASN A 6 -6.964 -1.179 0.692 1.00 41.53 C ATOM 104 C ASN A 6 -7.438 -2.623 0.865 1.00 3.14 C ATOM 105 O ASN A 6 -7.304 -3.438 -0.046 1.00 51.33 O ATOM 106 CB ASN A 6 -7.058 -0.826 -0.794 1.00 43.31 C ATOM 107 CG ASN A 6 -7.826 0.481 -1.000 1.00 34.01 C ATOM 108 OD1 ASN A 6 -8.662 0.608 -1.880 1.00 44.12 O ATOM 109 ND2 ASN A 6 -7.499 1.442 -0.141 1.00 51.31 N ATOM 0 H ASN A 6 -4.907 -1.573 0.624 1.00 23.22 H new ATOM 0 HA ASN A 6 -7.584 -0.491 1.267 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -6.056 -0.733 -1.213 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -7.555 -1.633 -1.332 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -7.957 2.352 -0.195 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -6.790 1.269 0.572 1.00 51.31 H new ATOM 116 N GLY A 7 -7.982 -2.896 2.042 1.00 4.03 N ATOM 117 CA GLY A 7 -8.476 -4.228 2.347 1.00 10.12 C ATOM 118 C GLY A 7 -9.017 -4.298 3.777 1.00 55.24 C ATOM 119 O GLY A 7 -10.014 -4.970 4.034 1.00 35.53 O ATOM 0 H GLY A 7 -8.091 -2.217 2.796 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -9.263 -4.498 1.643 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -7.673 -4.955 2.222 1.00 10.12 H new ATOM 123 N ILE A 8 -8.336 -3.594 4.668 1.00 13.44 N ATOM 124 CA ILE A 8 -8.736 -3.567 6.065 1.00 34.31 C ATOM 125 C ILE A 8 -9.172 -2.149 6.440 1.00 71.33 C ATOM 126 O ILE A 8 -10.094 -1.969 7.234 1.00 42.31 O ATOM 127 CB ILE A 8 -7.621 -4.122 6.953 1.00 64.54 C ATOM 128 CG1 ILE A 8 -8.197 -4.942 8.109 1.00 4.34 C ATOM 129 CG2 ILE A 8 -6.703 -3.002 7.445 1.00 1.41 C ATOM 130 CD1 ILE A 8 -8.499 -6.375 7.669 1.00 60.33 C ATOM 0 H ILE A 8 -7.509 -3.038 4.450 1.00 13.44 H new ATOM 0 HA ILE A 8 -9.595 -4.218 6.227 1.00 34.31 H new ATOM 0 HB ILE A 8 -7.011 -4.797 6.353 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -7.490 -4.954 8.938 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -9.109 -4.470 8.475 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -5.919 -3.424 8.074 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -6.251 -2.500 6.590 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -7.284 -2.283 8.022 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -8.907 -6.935 8.510 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -9.225 -6.361 6.856 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -7.580 -6.852 7.327 1.00 60.33 H new ATOM 142 N GLY A 9 -8.489 -1.179 5.850 1.00 23.40 N ATOM 143 CA GLY A 9 -8.794 0.217 6.112 1.00 64.01 C ATOM 144 C GLY A 9 -10.164 0.595 5.545 1.00 23.31 C ATOM 145 O GLY A 9 -10.835 1.481 6.072 1.00 23.42 O ATOM 0 H GLY A 9 -7.725 -1.332 5.191 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -8.778 0.401 7.186 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -8.026 0.850 5.668 1.00 64.01 H new ATOM 149 N TYR A 10 -10.538 -0.096 4.478 1.00 32.14 N ATOM 150 CA TYR A 10 -11.816 0.156 3.834 1.00 31.33 C ATOM 151 C TYR A 10 -12.975 -0.336 4.704 1.00 62.51 C ATOM 152 O TYR A 10 -14.042 0.275 4.727 1.00 4.42 O ATOM 153 CB TYR A 10 -11.796 -0.645 2.531 1.00 75.02 C ATOM 154 CG TYR A 10 -12.438 -2.029 2.641 1.00 35.32 C ATOM 155 CD1 TYR A 10 -13.803 -2.146 2.812 1.00 11.53 C ATOM 156 CD2 TYR A 10 -11.653 -3.162 2.570 1.00 52.11 C ATOM 157 CE1 TYR A 10 -14.407 -3.448 2.916 1.00 34.52 C ATOM 158 CE2 TYR A 10 -12.257 -4.465 2.674 1.00 55.12 C ATOM 159 CZ TYR A 10 -13.605 -4.544 2.842 1.00 42.22 C ATOM 160 OH TYR A 10 -14.176 -5.774 2.940 1.00 65.41 O ATOM 0 H TYR A 10 -9.979 -0.830 4.043 1.00 32.14 H new ATOM 0 HA TYR A 10 -11.958 1.224 3.666 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -12.314 -0.076 1.759 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -10.763 -0.760 2.203 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -14.418 -1.260 2.868 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -10.585 -3.071 2.436 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -15.474 -3.553 3.050 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -11.654 -5.359 2.620 1.00 55.12 H new ATOM 0 HH TYR A 10 -13.483 -6.463 2.869 1.00 65.41 H new ATOM 170 N ALA A 11 -12.726 -1.437 5.398 1.00 62.43 N ATOM 171 CA ALA A 11 -13.735 -2.019 6.267 1.00 51.34 C ATOM 172 C ALA A 11 -14.126 -1.000 7.339 1.00 31.44 C ATOM 173 O ALA A 11 -15.300 -0.661 7.480 1.00 51.04 O ATOM 174 CB ALA A 11 -13.203 -3.322 6.866 1.00 34.10 C ATOM 0 H ALA A 11 -11.840 -1.942 5.376 1.00 62.43 H new ATOM 0 HA ALA A 11 -14.634 -2.264 5.702 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -13.960 -3.758 7.518 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -12.968 -4.022 6.064 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -12.302 -3.116 7.444 1.00 34.10 H new ATOM 180 N ILE A 12 -13.120 -0.542 8.069 1.00 10.41 N ATOM 181 CA ILE A 12 -13.344 0.431 9.125 1.00 0.11 C ATOM 182 C ILE A 12 -13.796 1.755 8.506 1.00 73.14 C ATOM 183 O ILE A 12 -14.614 2.468 9.085 1.00 4.51 O ATOM 184 CB ILE A 12 -12.101 0.558 10.009 1.00 54.43 C ATOM 185 CG1 ILE A 12 -12.248 1.716 10.998 1.00 15.21 C ATOM 186 CG2 ILE A 12 -10.835 0.688 9.159 1.00 35.32 C ATOM 187 CD1 ILE A 12 -13.543 1.588 11.803 1.00 12.32 C ATOM 0 H ILE A 12 -12.148 -0.826 7.950 1.00 10.41 H new ATOM 0 HA ILE A 12 -14.144 0.098 9.786 1.00 0.11 H new ATOM 0 HB ILE A 12 -12.003 -0.356 10.595 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -11.394 1.731 11.676 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -12.243 2.663 10.458 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -9.966 0.777 9.811 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -10.727 -0.195 8.529 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -10.909 1.575 8.530 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -13.623 2.423 12.498 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -14.396 1.598 11.124 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -13.534 0.651 12.361 1.00 12.32 H new ATOM 199 N GLY A 13 -13.245 2.043 7.336 1.00 42.02 N ATOM 200 CA GLY A 13 -13.581 3.269 6.631 1.00 33.53 C ATOM 201 C GLY A 13 -15.024 3.230 6.123 1.00 10.52 C ATOM 202 O GLY A 13 -15.662 4.272 5.976 1.00 23.01 O ATOM 0 H GLY A 13 -12.568 1.448 6.858 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -13.448 4.123 7.295 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -12.900 3.409 5.792 1.00 33.53 H new ATOM 206 N TYR A 14 -15.496 2.019 5.869 1.00 14.02 N ATOM 207 CA TYR A 14 -16.852 1.832 5.381 1.00 70.43 C ATOM 208 C TYR A 14 -17.873 2.057 6.497 1.00 14.24 C ATOM 209 O TYR A 14 -18.862 2.764 6.306 1.00 60.31 O ATOM 210 CB TYR A 14 -16.935 0.376 4.916 1.00 14.31 C ATOM 211 CG TYR A 14 -18.359 -0.184 4.876 1.00 4.42 C ATOM 212 CD1 TYR A 14 -19.124 -0.042 3.737 1.00 53.34 C ATOM 213 CD2 TYR A 14 -18.877 -0.831 5.980 1.00 41.55 C ATOM 214 CE1 TYR A 14 -20.464 -0.569 3.699 1.00 41.30 C ATOM 215 CE2 TYR A 14 -20.216 -1.358 5.942 1.00 55.51 C ATOM 216 CZ TYR A 14 -20.944 -1.201 4.804 1.00 42.45 C ATOM 217 OH TYR A 14 -22.209 -1.698 4.768 1.00 60.40 O ATOM 0 H TYR A 14 -14.964 1.157 5.992 1.00 14.02 H new ATOM 0 HA TYR A 14 -17.073 2.540 4.582 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -16.496 0.297 3.921 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -16.331 -0.242 5.580 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -18.718 0.464 2.874 1.00 53.34 H new ATOM 0 HD2 TYR A 14 -18.278 -0.942 6.872 1.00 41.55 H new ATOM 0 HE1 TYR A 14 -21.074 -0.465 2.814 1.00 41.30 H new ATOM 0 HE2 TYR A 14 -20.633 -1.867 6.798 1.00 55.51 H new ATOM 0 HH TYR A 14 -22.418 -2.124 5.626 1.00 60.40 H new ATOM 227 N ALA A 15 -17.599 1.444 7.639 1.00 33.33 N ATOM 228 CA ALA A 15 -18.482 1.569 8.787 1.00 61.23 C ATOM 229 C ALA A 15 -18.390 2.991 9.343 1.00 51.23 C ATOM 230 O ALA A 15 -19.409 3.649 9.545 1.00 13.42 O ATOM 231 CB ALA A 15 -18.117 0.510 9.830 1.00 42.44 C ATOM 0 H ALA A 15 -16.778 0.859 7.794 1.00 33.33 H new ATOM 0 HA ALA A 15 -19.518 1.396 8.495 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -18.779 0.604 10.691 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -18.227 -0.483 9.394 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -17.085 0.654 10.149 1.00 42.44 H new ATOM 237 N PHE A 16 -17.159 3.424 9.574 1.00 72.32 N ATOM 238 CA PHE A 16 -16.921 4.756 10.102 1.00 10.04 C ATOM 239 C PHE A 16 -17.285 5.828 9.073 1.00 61.43 C ATOM 240 O PHE A 16 -18.081 6.721 9.356 1.00 11.24 O ATOM 241 CB PHE A 16 -15.426 4.853 10.415 1.00 75.50 C ATOM 242 CG PHE A 16 -15.084 5.867 11.508 1.00 65.01 C ATOM 243 CD1 PHE A 16 -15.878 6.954 11.700 1.00 2.10 C ATOM 244 CD2 PHE A 16 -13.984 5.681 12.287 1.00 14.42 C ATOM 245 CE1 PHE A 16 -15.560 7.895 12.714 1.00 4.54 C ATOM 246 CE2 PHE A 16 -13.666 6.623 13.301 1.00 32.25 C ATOM 247 CZ PHE A 16 -14.460 7.710 13.494 1.00 75.03 C ATOM 0 H PHE A 16 -16.316 2.875 9.405 1.00 72.32 H new ATOM 0 HA PHE A 16 -17.534 4.919 10.988 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -15.064 3.871 10.719 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -14.891 5.122 9.504 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -16.751 7.101 11.081 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -13.353 4.818 12.134 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -16.191 8.758 12.867 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -12.793 6.476 13.919 1.00 32.25 H new ATOM 0 HZ PHE A 16 -14.218 8.426 14.266 1.00 75.03 H new ATOM 257 N GLY A 17 -16.684 5.703 7.898 1.00 31.25 N ATOM 258 CA GLY A 17 -16.935 6.649 6.825 1.00 1.51 C ATOM 259 C GLY A 17 -18.428 6.728 6.501 1.00 71.55 C ATOM 260 O GLY A 17 -18.899 7.730 5.966 1.00 12.31 O ATOM 0 H GLY A 17 -16.024 4.961 7.666 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -16.569 7.635 7.112 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -16.382 6.350 5.935 1.00 1.51 H new ATOM 264 N ALA A 18 -19.131 5.656 6.837 1.00 10.12 N ATOM 265 CA ALA A 18 -20.561 5.591 6.588 1.00 31.33 C ATOM 266 C ALA A 18 -21.282 6.562 7.525 1.00 53.22 C ATOM 267 O ALA A 18 -22.105 7.362 7.081 1.00 31.25 O ATOM 268 CB ALA A 18 -21.044 4.149 6.760 1.00 62.04 C ATOM 0 H ALA A 18 -18.737 4.826 7.279 1.00 10.12 H new ATOM 0 HA ALA A 18 -20.786 5.891 5.565 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -22.117 4.100 6.573 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -20.523 3.504 6.053 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -20.837 3.815 7.777 1.00 62.04 H new ATOM 274 N VAL A 19 -20.947 6.461 8.803 1.00 75.24 N ATOM 275 CA VAL A 19 -21.553 7.321 9.805 1.00 21.44 C ATOM 276 C VAL A 19 -21.077 8.759 9.592 1.00 20.13 C ATOM 277 O VAL A 19 -21.840 9.704 9.786 1.00 40.13 O ATOM 278 CB VAL A 19 -21.242 6.790 11.206 1.00 35.54 C ATOM 279 CG1 VAL A 19 -21.924 5.441 11.445 1.00 33.10 C ATOM 280 CG2 VAL A 19 -19.733 6.688 11.432 1.00 4.32 C ATOM 0 H VAL A 19 -20.264 5.797 9.167 1.00 75.24 H new ATOM 0 HA VAL A 19 -22.638 7.320 9.704 1.00 21.44 H new ATOM 0 HB VAL A 19 -21.642 7.501 11.929 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -21.687 5.086 12.448 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -23.003 5.557 11.347 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.568 4.718 10.711 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -19.540 6.308 12.435 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -19.300 6.009 10.697 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -19.282 7.674 11.325 1.00 4.32 H new ATOM 290 N GLU A 20 -19.818 8.879 9.197 1.00 53.44 N ATOM 291 CA GLU A 20 -19.232 10.187 8.955 1.00 24.40 C ATOM 292 C GLU A 20 -19.851 10.825 7.710 1.00 34.13 C ATOM 293 O GLU A 20 -19.974 12.046 7.630 1.00 2.22 O ATOM 294 CB GLU A 20 -17.711 10.089 8.821 1.00 23.33 C ATOM 295 CG GLU A 20 -17.088 9.477 10.078 1.00 70.53 C ATOM 296 CD GLU A 20 -16.381 10.544 10.915 1.00 11.13 C ATOM 297 OE1 GLU A 20 -17.046 11.337 11.599 1.00 71.23 O ATOM 298 OE2 GLU A 20 -15.093 10.532 10.840 1.00 34.11 O ATOM 0 H GLU A 20 -19.188 8.093 9.039 1.00 53.44 H new ATOM 0 HA GLU A 20 -19.449 10.825 9.812 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -17.457 9.481 7.952 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -17.293 11.081 8.649 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -17.863 8.996 10.675 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -16.376 8.701 9.795 1.00 70.53 H new ATOM 306 N ARG A 21 -20.226 9.970 6.770 1.00 31.12 N ATOM 307 CA ARG A 21 -20.830 10.435 5.533 1.00 13.02 C ATOM 308 C ARG A 21 -22.053 11.304 5.834 1.00 41.42 C ATOM 309 O ARG A 21 -22.259 12.335 5.194 1.00 24.24 O ATOM 310 CB ARG A 21 -21.254 9.259 4.651 1.00 43.11 C ATOM 311 CG ARG A 21 -20.336 9.128 3.434 1.00 43.42 C ATOM 312 CD ARG A 21 -20.137 7.660 3.052 1.00 4.14 C ATOM 313 NE ARG A 21 -21.384 7.115 2.471 1.00 25.42 N ATOM 314 CZ ARG A 21 -21.435 6.023 1.679 1.00 62.14 C ATOM 315 NH1 ARG A 21 -20.307 5.350 1.366 1.00 72.23 N ATOM 316 NH2 ARG A 21 -22.604 5.624 1.214 1.00 31.42 N ATOM 0 H ARG A 21 -20.123 8.958 6.840 1.00 31.12 H new ATOM 0 HA ARG A 21 -20.083 11.024 5.000 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -21.228 8.337 5.231 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -22.283 9.400 4.321 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -20.763 9.672 2.592 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -19.371 9.585 3.652 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -19.322 7.570 2.334 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -19.853 7.082 3.931 1.00 4.14 H new ATOM 0 HE ARG A 21 -22.259 7.594 2.682 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -19.407 5.666 1.729 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -20.354 4.526 0.767 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -23.451 6.139 1.454 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -22.660 4.801 0.614 1.00 31.42 H new ATOM 329 N ALA A 22 -22.833 10.857 6.807 1.00 25.01 N ATOM 330 CA ALA A 22 -24.029 11.581 7.200 1.00 13.32 C ATOM 331 C ALA A 22 -23.633 12.953 7.749 1.00 3.22 C ATOM 332 O ALA A 22 -24.354 13.932 7.564 1.00 34.04 O ATOM 333 CB ALA A 22 -24.817 10.752 8.216 1.00 13.24 C ATOM 0 H ALA A 22 -22.660 10.002 7.335 1.00 25.01 H new ATOM 0 HA ALA A 22 -24.678 11.745 6.340 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -25.715 11.295 8.511 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -25.100 9.800 7.767 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -24.198 10.569 9.095 1.00 13.24 H new ATOM 339 N VAL A 23 -22.487 12.981 8.413 1.00 25.41 N ATOM 340 CA VAL A 23 -21.985 14.216 8.990 1.00 13.32 C ATOM 341 C VAL A 23 -21.593 15.177 7.866 1.00 62.22 C ATOM 342 O VAL A 23 -21.784 16.386 7.983 1.00 41.33 O ATOM 343 CB VAL A 23 -20.832 13.916 9.950 1.00 61.24 C ATOM 344 CG1 VAL A 23 -20.185 15.208 10.451 1.00 13.45 C ATOM 345 CG2 VAL A 23 -21.303 13.048 11.119 1.00 40.44 C ATOM 0 H VAL A 23 -21.891 12.167 8.564 1.00 25.41 H new ATOM 0 HA VAL A 23 -22.761 14.704 9.579 1.00 13.32 H new ATOM 0 HB VAL A 23 -20.076 13.355 9.400 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -19.369 14.966 11.132 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -19.796 15.772 9.604 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -20.929 15.808 10.976 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -20.464 12.850 11.786 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -22.087 13.570 11.667 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -21.694 12.105 10.737 1.00 40.44 H new ATOM 355 N LEU A 24 -21.051 14.602 6.802 1.00 12.00 N ATOM 356 CA LEU A 24 -20.630 15.392 5.657 1.00 11.05 C ATOM 357 C LEU A 24 -21.798 15.524 4.677 1.00 5.54 C ATOM 358 O LEU A 24 -21.607 15.926 3.530 1.00 33.33 O ATOM 359 CB LEU A 24 -19.367 14.798 5.032 1.00 25.20 C ATOM 360 CG LEU A 24 -18.281 14.347 6.012 1.00 52.31 C ATOM 361 CD1 LEU A 24 -17.213 13.514 5.302 1.00 60.34 C ATOM 362 CD2 LEU A 24 -17.678 15.544 6.750 1.00 44.02 C ATOM 0 H LEU A 24 -20.894 13.599 6.709 1.00 12.00 H new ATOM 0 HA LEU A 24 -20.359 16.401 5.969 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -19.656 13.942 4.422 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -18.936 15.539 4.359 1.00 25.20 H new ATOM 0 HG LEU A 24 -18.743 13.705 6.762 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -16.454 13.207 6.021 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -17.674 12.630 4.861 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -16.749 14.111 4.517 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -16.909 15.196 7.440 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -17.235 16.230 6.029 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -18.460 16.059 7.308 1.00 44.02 H new ATOM 374 N GLY A 25 -22.980 15.180 5.165 1.00 31.43 N ATOM 375 CA GLY A 25 -24.178 15.255 4.347 1.00 73.02 C ATOM 376 C GLY A 25 -24.326 16.642 3.717 1.00 31.34 C ATOM 377 O GLY A 25 -24.119 16.807 2.516 1.00 12.43 O ATOM 0 H GLY A 25 -23.134 14.848 6.117 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -24.136 14.498 3.563 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -25.054 15.033 4.957 1.00 73.02 H new ATOM 381 N GLY A 26 -24.683 17.602 4.557 1.00 0.50 N ATOM 382 CA GLY A 26 -24.861 18.970 4.098 1.00 61.40 C ATOM 383 C GLY A 26 -23.613 19.809 4.378 1.00 23.03 C ATOM 384 O GLY A 26 -22.747 19.948 3.515 1.00 15.52 O ATOM 0 H GLY A 26 -24.854 17.460 5.553 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -25.074 18.974 3.029 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -25.722 19.415 4.596 1.00 61.40 H new ATOM 388 N SER A 27 -23.559 20.346 5.588 1.00 13.12 N ATOM 389 CA SER A 27 -22.431 21.168 5.993 1.00 34.11 C ATOM 390 C SER A 27 -22.396 21.294 7.517 1.00 13.05 C ATOM 391 O SER A 27 -22.864 20.406 8.228 1.00 33.04 O ATOM 392 CB SER A 27 -22.500 22.553 5.347 1.00 4.33 C ATOM 393 OG SER A 27 -23.135 22.517 4.072 1.00 0.23 O ATOM 0 H SER A 27 -24.278 20.228 6.301 1.00 13.12 H new ATOM 0 HA SER A 27 -21.515 20.684 5.654 1.00 34.11 H new ATOM 0 HB2 SER A 27 -23.044 23.232 6.004 1.00 4.33 H new ATOM 0 HB3 SER A 27 -21.492 22.953 5.239 1.00 4.33 H new ATOM 0 HG SER A 27 -22.784 21.763 3.553 1.00 0.23 H new ATOM 399 N ARG A 28 -21.837 22.405 7.975 1.00 70.33 N ATOM 400 CA ARG A 28 -21.735 22.658 9.402 1.00 43.53 C ATOM 401 C ARG A 28 -20.848 21.604 10.066 1.00 22.32 C ATOM 402 O ARG A 28 -21.306 20.856 10.929 1.00 72.04 O ATOM 403 CB ARG A 28 -23.114 22.646 10.064 1.00 60.53 C ATOM 404 CG ARG A 28 -23.961 23.829 9.590 1.00 63.52 C ATOM 405 CD ARG A 28 -24.800 23.448 8.368 1.00 24.21 C ATOM 406 NE ARG A 28 -26.223 23.319 8.752 1.00 52.41 N ATOM 407 CZ ARG A 28 -27.057 24.366 8.928 1.00 1.45 C ATOM 408 NH1 ARG A 28 -26.615 25.631 8.757 1.00 72.51 N ATOM 409 NH2 ARG A 28 -28.310 24.136 9.272 1.00 75.44 N ATOM 0 H ARG A 28 -21.450 23.140 7.383 1.00 70.33 H new ATOM 0 HA ARG A 28 -21.291 23.645 9.533 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -23.625 21.712 9.831 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -23.001 22.686 11.147 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -24.616 24.158 10.397 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -23.312 24.669 9.343 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -24.691 24.205 7.592 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -24.441 22.508 7.949 1.00 24.21 H new ATOM 0 HE ARG A 28 -26.597 22.381 8.893 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -25.645 25.801 8.493 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -27.252 26.416 8.892 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -28.636 23.178 9.401 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -28.953 24.916 9.409 1.00 75.44 H new ATOM 422 N ASP A 29 -19.594 21.577 9.640 1.00 43.15 N ATOM 423 CA ASP A 29 -18.638 20.626 10.182 1.00 14.34 C ATOM 424 C ASP A 29 -17.668 21.359 11.111 1.00 64.13 C ATOM 425 O ASP A 29 -17.012 20.737 11.945 1.00 34.24 O ATOM 426 CB ASP A 29 -17.822 19.969 9.068 1.00 21.22 C ATOM 427 CG ASP A 29 -17.087 18.689 9.474 1.00 54.34 C ATOM 428 OD1 ASP A 29 -17.286 18.161 10.578 1.00 54.13 O ATOM 429 OD2 ASP A 29 -16.269 18.227 8.590 1.00 74.13 O ATOM 0 H ASP A 29 -19.217 22.199 8.925 1.00 43.15 H new ATOM 0 HA ASP A 29 -19.194 19.859 10.721 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -18.489 19.739 8.237 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -17.091 20.689 8.701 1.00 21.22 H new ATOM 435 N TYR A 30 -17.606 22.670 10.934 1.00 41.51 N ATOM 436 CA TYR A 30 -16.726 23.494 11.745 1.00 11.53 C ATOM 437 C TYR A 30 -17.346 24.869 12.004 1.00 53.13 C ATOM 438 O TYR A 30 -18.567 25.000 12.076 1.00 73.45 O ATOM 439 CB TYR A 30 -15.444 23.672 10.930 1.00 62.12 C ATOM 440 CG TYR A 30 -14.997 22.409 10.190 1.00 0.24 C ATOM 441 CD1 TYR A 30 -14.677 21.270 10.901 1.00 44.31 C ATOM 442 CD2 TYR A 30 -14.914 22.409 8.813 1.00 52.24 C ATOM 443 CE1 TYR A 30 -14.256 20.082 10.205 1.00 70.11 C ATOM 444 CE2 TYR A 30 -14.494 21.221 8.117 1.00 64.24 C ATOM 445 CZ TYR A 30 -14.185 20.116 8.847 1.00 33.21 C ATOM 446 OH TYR A 30 -13.788 18.993 8.190 1.00 50.52 O ATOM 0 H TYR A 30 -18.151 23.182 10.241 1.00 41.51 H new ATOM 0 HA TYR A 30 -16.545 23.024 12.712 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -15.595 24.472 10.205 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -14.643 23.993 11.596 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -14.742 21.270 11.979 1.00 44.31 H new ATOM 0 HD2 TYR A 30 -15.164 23.300 8.257 1.00 52.24 H new ATOM 0 HE1 TYR A 30 -14.002 19.184 10.749 1.00 70.11 H new ATOM 0 HE2 TYR A 30 -14.426 21.208 7.039 1.00 64.24 H new ATOM 0 HH TYR A 30 -14.536 18.362 8.140 1.00 50.52 H new ATOM 456 N ASN A 31 -16.477 25.860 12.136 1.00 24.23 N ATOM 457 CA ASN A 31 -16.924 27.220 12.385 1.00 24.22 C ATOM 458 C ASN A 31 -17.263 27.377 13.869 1.00 75.13 C ATOM 459 O ASN A 31 -18.288 27.962 14.216 1.00 72.02 O ATOM 460 CB ASN A 31 -18.181 27.543 11.575 1.00 4.34 C ATOM 461 CG ASN A 31 -18.303 29.049 11.330 1.00 24.52 C ATOM 462 OD1 ASN A 31 -18.087 29.866 12.209 1.00 4.53 O ATOM 463 ND2 ASN A 31 -18.660 29.367 10.089 1.00 11.34 N ATOM 0 H ASN A 31 -15.465 25.748 12.075 1.00 24.23 H new ATOM 0 HA ASN A 31 -16.122 27.898 12.092 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -18.148 27.017 10.621 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -19.063 27.185 12.106 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -18.768 30.346 9.825 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -18.825 28.632 9.402 1.00 11.34 H new ATOM 470 N LYS A 32 -16.384 26.844 14.704 1.00 20.01 N ATOM 471 CA LYS A 32 -16.578 26.918 16.142 1.00 20.33 C ATOM 472 C LYS A 32 -17.806 26.091 16.530 1.00 41.32 C ATOM 473 O LYS A 32 -18.308 26.205 17.647 1.00 2.20 O ATOM 474 CB LYS A 32 -16.649 28.376 16.599 1.00 1.13 C ATOM 475 CG LYS A 32 -15.720 28.623 17.790 1.00 15.21 C ATOM 476 CD LYS A 32 -16.044 29.955 18.471 1.00 71.15 C ATOM 477 CE LYS A 32 -14.927 30.974 18.239 1.00 1.35 C ATOM 478 NZ LYS A 32 -14.789 31.274 16.797 1.00 64.44 N ATOM 0 H LYS A 32 -15.535 26.359 14.412 1.00 20.01 H new ATOM 0 HA LYS A 32 -15.724 26.486 16.664 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -16.372 29.033 15.775 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -17.674 28.625 16.875 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -15.820 27.809 18.508 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -14.683 28.625 17.453 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -16.985 30.346 18.084 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -16.181 29.797 19.541 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -15.143 31.891 18.788 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -13.986 30.585 18.627 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -14.137 32.074 16.670 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -14.414 30.439 16.303 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -15.719 31.520 16.403 1.00 64.44 H new TER 491 LYS A 32