USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 231 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 GLY N :NH3+ -132:sc= -0.618 (180deg=-3.52!) USER MOD Single : A 7 LYS NZ :NH3+ -134:sc= 0.157 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 85:sc= 0.321 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0318) USER MOD Single : A 25 GLN : amide:sc= -0.72 K(o=-0.72,f=-1.3) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.880 -3.737 -1.484 1.00 11.35 N ATOM 2 CA GLY A 1 0.517 -3.386 -1.308 1.00 10.33 C ATOM 3 C GLY A 1 0.823 -1.976 -1.772 1.00 44.31 C ATOM 4 O GLY A 1 -0.041 -1.297 -2.327 1.00 43.44 O ATOM 0 H1 GLY A 1 -1.244 -4.164 -0.608 1.00 11.35 H new ATOM 0 H2 GLY A 1 -1.428 -2.881 -1.705 1.00 11.35 H new ATOM 0 H3 GLY A 1 -0.971 -4.418 -2.265 1.00 11.35 H new ATOM 0 HA2 GLY A 1 0.784 -3.485 -0.256 1.00 10.33 H new ATOM 0 HA3 GLY A 1 1.138 -4.090 -1.862 1.00 10.33 H new ATOM 8 N ILE A 2 2.055 -1.534 -1.543 1.00 44.23 N ATOM 9 CA ILE A 2 2.473 -0.195 -1.942 1.00 34.22 C ATOM 10 C ILE A 2 2.327 0.000 -3.447 1.00 45.52 C ATOM 11 O ILE A 2 1.792 1.010 -3.904 1.00 23.32 O ATOM 12 CB ILE A 2 3.932 0.083 -1.538 1.00 4.13 C ATOM 13 CG1 ILE A 2 4.108 -0.087 -0.027 1.00 72.33 C ATOM 14 CG2 ILE A 2 4.344 1.483 -1.970 1.00 31.34 C ATOM 15 CD1 ILE A 2 3.215 0.820 0.791 1.00 62.53 C ATOM 0 H ILE A 2 2.781 -2.083 -1.083 1.00 44.23 H new ATOM 0 HA ILE A 2 1.821 0.507 -1.422 1.00 34.22 H new ATOM 0 HB ILE A 2 4.576 -0.637 -2.043 1.00 4.13 H new ATOM 0 HG12 ILE A 2 3.902 -1.123 0.240 1.00 72.33 H new ATOM 0 HG13 ILE A 2 5.148 0.109 0.234 1.00 72.33 H new ATOM 0 HG21 ILE A 2 5.378 1.665 -1.677 1.00 31.34 H new ATOM 0 HG22 ILE A 2 4.252 1.571 -3.053 1.00 31.34 H new ATOM 0 HG23 ILE A 2 3.697 2.217 -1.490 1.00 31.34 H new ATOM 0 HD11 ILE A 2 3.393 0.645 1.852 1.00 62.53 H new ATOM 0 HD12 ILE A 2 3.436 1.860 0.552 1.00 62.53 H new ATOM 0 HD13 ILE A 2 2.171 0.609 0.559 1.00 62.53 H new ATOM 27 N GLY A 3 2.807 -0.974 -4.214 1.00 60.03 N ATOM 28 CA GLY A 3 2.720 -0.891 -5.660 1.00 54.24 C ATOM 29 C GLY A 3 1.335 -1.227 -6.178 1.00 1.11 C ATOM 30 O GLY A 3 1.002 -0.923 -7.323 1.00 45.10 O ATOM 0 H GLY A 3 3.255 -1.819 -3.860 1.00 60.03 H new ATOM 0 HA2 GLY A 3 2.990 0.115 -5.980 1.00 54.24 H new ATOM 0 HA3 GLY A 3 3.446 -1.572 -6.104 1.00 54.24 H new ATOM 34 N ALA A 4 0.526 -1.858 -5.333 1.00 2.42 N ATOM 35 CA ALA A 4 -0.830 -2.235 -5.711 1.00 61.12 C ATOM 36 C ALA A 4 -1.763 -1.029 -5.685 1.00 20.34 C ATOM 37 O ALA A 4 -2.824 -1.039 -6.308 1.00 75.10 O ATOM 38 CB ALA A 4 -1.350 -3.328 -4.789 1.00 52.03 C ATOM 0 H ALA A 4 0.787 -2.119 -4.382 1.00 2.42 H new ATOM 0 HA ALA A 4 -0.803 -2.618 -6.731 1.00 61.12 H new ATOM 0 HB1 ALA A 4 -2.364 -3.600 -5.083 1.00 52.03 H new ATOM 0 HB2 ALA A 4 -0.704 -4.203 -4.862 1.00 52.03 H new ATOM 0 HB3 ALA A 4 -1.355 -2.965 -3.761 1.00 52.03 H new ATOM 44 N VAL A 5 -1.361 0.009 -4.958 1.00 23.41 N ATOM 45 CA VAL A 5 -2.161 1.223 -4.850 1.00 61.44 C ATOM 46 C VAL A 5 -2.535 1.758 -6.228 1.00 35.21 C ATOM 47 O VAL A 5 -3.659 2.214 -6.444 1.00 42.44 O ATOM 48 CB VAL A 5 -1.413 2.321 -4.071 1.00 70.31 C ATOM 49 CG1 VAL A 5 -0.203 2.803 -4.857 1.00 12.44 C ATOM 50 CG2 VAL A 5 -2.348 3.477 -3.752 1.00 1.53 C ATOM 0 H VAL A 5 -0.486 0.033 -4.435 1.00 23.41 H new ATOM 0 HA VAL A 5 -3.068 0.957 -4.307 1.00 61.44 H new ATOM 0 HB VAL A 5 -1.060 1.899 -3.130 1.00 70.31 H new ATOM 0 HG11 VAL A 5 0.313 3.579 -4.291 1.00 12.44 H new ATOM 0 HG12 VAL A 5 0.475 1.967 -5.029 1.00 12.44 H new ATOM 0 HG13 VAL A 5 -0.529 3.209 -5.815 1.00 12.44 H new ATOM 0 HG21 VAL A 5 -1.803 4.244 -3.201 1.00 1.53 H new ATOM 0 HG22 VAL A 5 -2.733 3.900 -4.680 1.00 1.53 H new ATOM 0 HG23 VAL A 5 -3.179 3.116 -3.146 1.00 1.53 H new ATOM 60 N LEU A 6 -1.588 1.698 -7.157 1.00 50.31 N ATOM 61 CA LEU A 6 -1.818 2.177 -8.516 1.00 20.40 C ATOM 62 C LEU A 6 -2.636 1.169 -9.317 1.00 35.03 C ATOM 63 O LEU A 6 -3.414 1.542 -10.195 1.00 15.31 O ATOM 64 CB LEU A 6 -0.484 2.440 -9.217 1.00 54.15 C ATOM 65 CG LEU A 6 0.537 1.303 -9.166 1.00 51.34 C ATOM 66 CD1 LEU A 6 1.034 0.969 -10.564 1.00 74.34 C ATOM 67 CD2 LEU A 6 1.701 1.673 -8.259 1.00 23.30 C ATOM 0 H LEU A 6 -0.654 1.323 -6.995 1.00 50.31 H new ATOM 0 HA LEU A 6 -2.381 3.109 -8.457 1.00 20.40 H new ATOM 0 HB2 LEU A 6 -0.686 2.674 -10.262 1.00 54.15 H new ATOM 0 HB3 LEU A 6 -0.032 3.327 -8.774 1.00 54.15 H new ATOM 0 HG LEU A 6 0.048 0.419 -8.756 1.00 51.34 H new ATOM 0 HD11 LEU A 6 1.760 0.158 -10.508 1.00 74.34 H new ATOM 0 HD12 LEU A 6 0.193 0.661 -11.185 1.00 74.34 H new ATOM 0 HD13 LEU A 6 1.506 1.848 -11.002 1.00 74.34 H new ATOM 0 HD21 LEU A 6 2.418 0.852 -8.234 1.00 23.30 H new ATOM 0 HD22 LEU A 6 2.189 2.570 -8.641 1.00 23.30 H new ATOM 0 HD23 LEU A 6 1.331 1.862 -7.251 1.00 23.30 H new ATOM 79 N LYS A 7 -2.457 -0.111 -9.007 1.00 15.44 N ATOM 80 CA LYS A 7 -3.181 -1.173 -9.694 1.00 33.40 C ATOM 81 C LYS A 7 -4.663 -1.145 -9.332 1.00 62.00 C ATOM 82 O LYS A 7 -5.526 -1.138 -10.209 1.00 54.23 O ATOM 83 CB LYS A 7 -2.585 -2.537 -9.339 1.00 23.23 C ATOM 84 CG LYS A 7 -1.367 -2.904 -10.170 1.00 12.42 C ATOM 85 CD LYS A 7 -0.076 -2.539 -9.457 1.00 65.24 C ATOM 86 CE LYS A 7 1.143 -2.919 -10.284 1.00 63.21 C ATOM 87 NZ LYS A 7 2.412 -2.686 -9.541 1.00 24.44 N ATOM 0 H LYS A 7 -1.816 -0.438 -8.284 1.00 15.44 H new ATOM 0 HA LYS A 7 -3.084 -1.008 -10.767 1.00 33.40 H new ATOM 0 HB2 LYS A 7 -2.309 -2.540 -8.284 1.00 23.23 H new ATOM 0 HB3 LYS A 7 -3.349 -3.303 -9.471 1.00 23.23 H new ATOM 0 HG2 LYS A 7 -1.378 -3.973 -10.381 1.00 12.42 H new ATOM 0 HG3 LYS A 7 -1.412 -2.390 -11.130 1.00 12.42 H new ATOM 0 HD2 LYS A 7 -0.061 -1.468 -9.255 1.00 65.24 H new ATOM 0 HD3 LYS A 7 -0.036 -3.046 -8.493 1.00 65.24 H new ATOM 0 HE2 LYS A 7 1.076 -3.969 -10.568 1.00 63.21 H new ATOM 0 HE3 LYS A 7 1.151 -2.339 -11.207 1.00 63.21 H new ATOM 0 HZ1 LYS A 7 3.093 -2.202 -10.160 1.00 24.44 H new ATOM 0 HZ2 LYS A 7 2.222 -2.095 -8.706 1.00 24.44 H new ATOM 0 HZ3 LYS A 7 2.809 -3.598 -9.237 1.00 24.44 H new ATOM 101 N VAL A 8 -4.950 -1.127 -8.034 1.00 71.52 N ATOM 102 CA VAL A 8 -6.327 -1.097 -7.556 1.00 73.05 C ATOM 103 C VAL A 8 -7.120 0.015 -8.234 1.00 44.23 C ATOM 104 O VAL A 8 -8.343 -0.065 -8.357 1.00 3.30 O ATOM 105 CB VAL A 8 -6.388 -0.899 -6.030 1.00 44.43 C ATOM 106 CG1 VAL A 8 -5.770 -2.089 -5.312 1.00 54.10 C ATOM 107 CG2 VAL A 8 -5.691 0.394 -5.634 1.00 5.05 C ATOM 0 H VAL A 8 -4.247 -1.133 -7.295 1.00 71.52 H new ATOM 0 HA VAL A 8 -6.770 -2.061 -7.807 1.00 73.05 H new ATOM 0 HB VAL A 8 -7.434 -0.828 -5.731 1.00 44.43 H new ATOM 0 HG11 VAL A 8 -5.822 -1.931 -4.235 1.00 54.10 H new ATOM 0 HG12 VAL A 8 -6.317 -2.995 -5.573 1.00 54.10 H new ATOM 0 HG13 VAL A 8 -4.728 -2.195 -5.613 1.00 54.10 H new ATOM 0 HG21 VAL A 8 -5.743 0.519 -4.552 1.00 5.05 H new ATOM 0 HG22 VAL A 8 -4.647 0.355 -5.945 1.00 5.05 H new ATOM 0 HG23 VAL A 8 -6.183 1.236 -6.121 1.00 5.05 H new ATOM 117 N LEU A 9 -6.415 1.052 -8.674 1.00 14.33 N ATOM 118 CA LEU A 9 -7.053 2.182 -9.341 1.00 4.42 C ATOM 119 C LEU A 9 -7.895 1.713 -10.522 1.00 72.34 C ATOM 120 O LEU A 9 -9.063 2.080 -10.652 1.00 14.34 O ATOM 121 CB LEU A 9 -5.996 3.180 -9.818 1.00 10.31 C ATOM 122 CG LEU A 9 -4.990 3.648 -8.765 1.00 73.41 C ATOM 123 CD1 LEU A 9 -4.145 4.791 -9.305 1.00 31.13 C ATOM 124 CD2 LEU A 9 -5.708 4.068 -7.491 1.00 74.10 C ATOM 0 H LEU A 9 -5.403 1.134 -8.581 1.00 14.33 H new ATOM 0 HA LEU A 9 -7.710 2.673 -8.623 1.00 4.42 H new ATOM 0 HB2 LEU A 9 -5.445 2.728 -10.643 1.00 10.31 H new ATOM 0 HB3 LEU A 9 -6.507 4.056 -10.218 1.00 10.31 H new ATOM 0 HG LEU A 9 -4.328 2.815 -8.527 1.00 73.41 H new ATOM 0 HD11 LEU A 9 -3.435 5.111 -8.542 1.00 31.13 H new ATOM 0 HD12 LEU A 9 -3.602 4.456 -10.189 1.00 31.13 H new ATOM 0 HD13 LEU A 9 -4.792 5.627 -9.572 1.00 31.13 H new ATOM 0 HD21 LEU A 9 -4.977 4.398 -6.753 1.00 74.10 H new ATOM 0 HD22 LEU A 9 -6.394 4.885 -7.713 1.00 74.10 H new ATOM 0 HD23 LEU A 9 -6.268 3.222 -7.093 1.00 74.10 H new ATOM 136 N THR A 10 -7.295 0.896 -11.383 1.00 34.42 N ATOM 137 CA THR A 10 -7.990 0.374 -12.553 1.00 52.41 C ATOM 138 C THR A 10 -8.767 -0.892 -12.213 1.00 22.45 C ATOM 139 O THR A 10 -9.830 -1.153 -12.777 1.00 42.23 O ATOM 140 CB THR A 10 -7.008 0.068 -13.699 1.00 41.24 C ATOM 141 OG1 THR A 10 -7.722 -0.430 -14.836 1.00 42.34 O ATOM 142 CG2 THR A 10 -5.967 -0.951 -13.262 1.00 45.20 C ATOM 0 H THR A 10 -6.329 0.582 -11.292 1.00 34.42 H new ATOM 0 HA THR A 10 -8.686 1.147 -12.877 1.00 52.41 H new ATOM 0 HB THR A 10 -6.498 0.993 -13.967 1.00 41.24 H new ATOM 0 HG1 THR A 10 -7.091 -0.621 -15.561 1.00 42.34 H new ATOM 0 HG21 THR A 10 -5.285 -1.151 -14.088 1.00 45.20 H new ATOM 0 HG22 THR A 10 -5.406 -0.557 -12.415 1.00 45.20 H new ATOM 0 HG23 THR A 10 -6.464 -1.876 -12.969 1.00 45.20 H new ATOM 150 N THR A 11 -8.230 -1.679 -11.284 1.00 51.44 N ATOM 151 CA THR A 11 -8.873 -2.919 -10.869 1.00 3.13 C ATOM 152 C THR A 11 -10.192 -2.643 -10.157 1.00 1.24 C ATOM 153 O THR A 11 -11.054 -3.515 -10.067 1.00 34.45 O ATOM 154 CB THR A 11 -7.961 -3.739 -9.937 1.00 0.15 C ATOM 155 OG1 THR A 11 -6.590 -3.555 -10.306 1.00 61.13 O ATOM 156 CG2 THR A 11 -8.314 -5.217 -9.998 1.00 31.45 C ATOM 0 H THR A 11 -7.352 -1.479 -10.806 1.00 51.44 H new ATOM 0 HA THR A 11 -9.066 -3.494 -11.775 1.00 3.13 H new ATOM 0 HB THR A 11 -8.112 -3.387 -8.916 1.00 0.15 H new ATOM 0 HG1 THR A 11 -6.241 -2.746 -9.877 1.00 61.13 H new ATOM 0 HG21 THR A 11 -7.657 -5.776 -9.332 1.00 31.45 H new ATOM 0 HG22 THR A 11 -9.349 -5.357 -9.688 1.00 31.45 H new ATOM 0 HG23 THR A 11 -8.189 -5.579 -11.018 1.00 31.45 H new ATOM 164 N GLY A 12 -10.343 -1.422 -9.652 1.00 3.11 N ATOM 165 CA GLY A 12 -11.561 -1.053 -8.954 1.00 44.24 C ATOM 166 C GLY A 12 -12.733 -0.862 -9.896 1.00 41.22 C ATOM 167 O GLY A 12 -13.891 -0.940 -9.483 1.00 25.33 O ATOM 0 H GLY A 12 -9.644 -0.682 -9.714 1.00 3.11 H new ATOM 0 HA2 GLY A 12 -11.807 -1.825 -8.225 1.00 44.24 H new ATOM 0 HA3 GLY A 12 -11.392 -0.131 -8.397 1.00 44.24 H new ATOM 171 N LEU A 13 -12.435 -0.609 -11.166 1.00 5.33 N ATOM 172 CA LEU A 13 -13.473 -0.404 -12.170 1.00 11.04 C ATOM 173 C LEU A 13 -14.299 -1.671 -12.364 1.00 75.14 C ATOM 174 O LEU A 13 -15.518 -1.680 -12.188 1.00 21.33 O ATOM 175 CB LEU A 13 -12.848 0.020 -13.500 1.00 3.34 C ATOM 176 CG LEU A 13 -13.602 -0.402 -14.761 1.00 20.11 C ATOM 177 CD1 LEU A 13 -14.987 0.225 -14.789 1.00 73.45 C ATOM 178 CD2 LEU A 13 -12.815 -0.019 -16.006 1.00 75.00 C ATOM 0 H LEU A 13 -11.483 -0.541 -11.525 1.00 5.33 H new ATOM 0 HA LEU A 13 -14.133 0.388 -11.818 1.00 11.04 H new ATOM 0 HB2 LEU A 13 -12.753 1.106 -13.504 1.00 3.34 H new ATOM 0 HB3 LEU A 13 -11.839 -0.388 -13.551 1.00 3.34 H new ATOM 0 HG LEU A 13 -13.717 -1.486 -14.748 1.00 20.11 H new ATOM 0 HD11 LEU A 13 -15.509 -0.086 -15.694 1.00 73.45 H new ATOM 0 HD12 LEU A 13 -15.551 -0.099 -13.915 1.00 73.45 H new ATOM 0 HD13 LEU A 13 -14.895 1.311 -14.779 1.00 73.45 H new ATOM 0 HD21 LEU A 13 -13.367 -0.327 -16.894 1.00 75.00 H new ATOM 0 HD22 LEU A 13 -12.669 1.061 -16.026 1.00 75.00 H new ATOM 0 HD23 LEU A 13 -11.845 -0.516 -15.991 1.00 75.00 H new ATOM 190 N PRO A 14 -13.623 -2.768 -12.735 1.00 63.13 N ATOM 191 CA PRO A 14 -14.274 -4.062 -12.959 1.00 71.13 C ATOM 192 C PRO A 14 -14.776 -4.690 -11.664 1.00 21.53 C ATOM 193 O PRO A 14 -15.717 -5.483 -11.671 1.00 72.13 O ATOM 194 CB PRO A 14 -13.163 -4.917 -13.573 1.00 24.21 C ATOM 195 CG PRO A 14 -11.897 -4.304 -13.080 1.00 73.23 C ATOM 196 CD PRO A 14 -12.169 -2.830 -12.964 1.00 53.21 C ATOM 0 HA PRO A 14 -15.157 -3.970 -13.591 1.00 71.13 H new ATOM 0 HB2 PRO A 14 -13.246 -5.958 -13.261 1.00 24.21 H new ATOM 0 HB3 PRO A 14 -13.211 -4.906 -14.662 1.00 24.21 H new ATOM 0 HG2 PRO A 14 -11.609 -4.725 -12.117 1.00 73.23 H new ATOM 0 HG3 PRO A 14 -11.076 -4.496 -13.770 1.00 73.23 H new ATOM 0 HD2 PRO A 14 -11.613 -2.382 -12.140 1.00 53.21 H new ATOM 0 HD3 PRO A 14 -11.882 -2.296 -13.870 1.00 53.21 H new ATOM 204 N ALA A 15 -14.142 -4.331 -10.553 1.00 4.14 N ATOM 205 CA ALA A 15 -14.526 -4.858 -9.249 1.00 42.10 C ATOM 206 C ALA A 15 -15.699 -4.078 -8.665 1.00 42.55 C ATOM 207 O ALA A 15 -16.481 -4.610 -7.877 1.00 2.25 O ATOM 208 CB ALA A 15 -13.340 -4.824 -8.296 1.00 34.02 C ATOM 0 H ALA A 15 -13.360 -3.677 -10.530 1.00 4.14 H new ATOM 0 HA ALA A 15 -14.842 -5.893 -9.382 1.00 42.10 H new ATOM 0 HB1 ALA A 15 -13.641 -5.220 -7.326 1.00 34.02 H new ATOM 0 HB2 ALA A 15 -12.530 -5.431 -8.701 1.00 34.02 H new ATOM 0 HB3 ALA A 15 -12.998 -3.796 -8.177 1.00 34.02 H new ATOM 214 N LEU A 16 -15.816 -2.814 -9.057 1.00 43.41 N ATOM 215 CA LEU A 16 -16.894 -1.959 -8.572 1.00 42.10 C ATOM 216 C LEU A 16 -18.255 -2.527 -8.959 1.00 73.21 C ATOM 217 O LEU A 16 -19.077 -2.838 -8.096 1.00 51.12 O ATOM 218 CB LEU A 16 -16.741 -0.544 -9.133 1.00 10.12 C ATOM 219 CG LEU A 16 -17.921 0.401 -8.901 1.00 62.13 C ATOM 220 CD1 LEU A 16 -17.453 1.687 -8.239 1.00 4.14 C ATOM 221 CD2 LEU A 16 -18.628 0.702 -10.214 1.00 54.24 C ATOM 0 H LEU A 16 -15.178 -2.358 -9.709 1.00 43.41 H new ATOM 0 HA LEU A 16 -16.833 -1.921 -7.484 1.00 42.10 H new ATOM 0 HB2 LEU A 16 -15.850 -0.095 -8.694 1.00 10.12 H new ATOM 0 HB3 LEU A 16 -16.565 -0.617 -10.206 1.00 10.12 H new ATOM 0 HG LEU A 16 -18.629 -0.090 -8.233 1.00 62.13 H new ATOM 0 HD11 LEU A 16 -18.306 2.347 -8.082 1.00 4.14 H new ATOM 0 HD12 LEU A 16 -16.992 1.455 -7.279 1.00 4.14 H new ATOM 0 HD13 LEU A 16 -16.725 2.182 -8.881 1.00 4.14 H new ATOM 0 HD21 LEU A 16 -19.465 1.376 -10.030 1.00 54.24 H new ATOM 0 HD22 LEU A 16 -17.928 1.173 -10.905 1.00 54.24 H new ATOM 0 HD23 LEU A 16 -18.998 -0.226 -10.649 1.00 54.24 H new ATOM 233 N ILE A 17 -18.486 -2.662 -10.261 1.00 20.34 N ATOM 234 CA ILE A 17 -19.746 -3.197 -10.761 1.00 54.41 C ATOM 235 C ILE A 17 -19.870 -4.686 -10.460 1.00 33.31 C ATOM 236 O ILE A 17 -20.973 -5.205 -10.282 1.00 5.51 O ATOM 237 CB ILE A 17 -19.887 -2.978 -12.279 1.00 53.21 C ATOM 238 CG1 ILE A 17 -19.027 -3.986 -13.044 1.00 4.42 C ATOM 239 CG2 ILE A 17 -19.498 -1.554 -12.647 1.00 55.24 C ATOM 240 CD1 ILE A 17 -17.544 -3.698 -12.962 1.00 63.24 C ATOM 0 H ILE A 17 -17.817 -2.408 -10.988 1.00 20.34 H new ATOM 0 HA ILE A 17 -20.543 -2.658 -10.248 1.00 54.41 H new ATOM 0 HB ILE A 17 -20.929 -3.133 -12.558 1.00 53.21 H new ATOM 0 HG12 ILE A 17 -19.217 -4.985 -12.652 1.00 4.42 H new ATOM 0 HG13 ILE A 17 -19.331 -3.991 -14.091 1.00 4.42 H new ATOM 0 HG21 ILE A 17 -19.603 -1.415 -13.723 1.00 55.24 H new ATOM 0 HG22 ILE A 17 -20.149 -0.853 -12.125 1.00 55.24 H new ATOM 0 HG23 ILE A 17 -18.463 -1.373 -12.357 1.00 55.24 H new ATOM 0 HD11 ILE A 17 -16.995 -4.452 -13.527 1.00 63.24 H new ATOM 0 HD12 ILE A 17 -17.341 -2.712 -13.380 1.00 63.24 H new ATOM 0 HD13 ILE A 17 -17.226 -3.722 -11.920 1.00 63.24 H new ATOM 252 N SER A 18 -18.732 -5.370 -10.403 1.00 4.44 N ATOM 253 CA SER A 18 -18.712 -6.801 -10.124 1.00 51.15 C ATOM 254 C SER A 18 -19.381 -7.104 -8.787 1.00 54.43 C ATOM 255 O SER A 18 -19.962 -8.173 -8.600 1.00 1.25 O ATOM 256 CB SER A 18 -17.273 -7.321 -10.117 1.00 13.12 C ATOM 257 OG SER A 18 -17.201 -8.613 -9.540 1.00 32.21 O ATOM 0 H SER A 18 -17.811 -4.956 -10.546 1.00 4.44 H new ATOM 0 HA SER A 18 -19.270 -7.307 -10.912 1.00 51.15 H new ATOM 0 HB2 SER A 18 -16.889 -7.353 -11.137 1.00 13.12 H new ATOM 0 HB3 SER A 18 -16.637 -6.634 -9.559 1.00 13.12 H new ATOM 0 HG SER A 18 -16.272 -8.924 -9.549 1.00 32.21 H new ATOM 263 N TRP A 19 -19.295 -6.155 -7.862 1.00 55.21 N ATOM 264 CA TRP A 19 -19.892 -6.319 -6.541 1.00 75.15 C ATOM 265 C TRP A 19 -21.409 -6.439 -6.641 1.00 32.12 C ATOM 266 O TRP A 19 -22.006 -7.360 -6.081 1.00 42.43 O ATOM 267 CB TRP A 19 -19.520 -5.141 -5.641 1.00 3.45 C ATOM 268 CG TRP A 19 -20.030 -5.280 -4.238 1.00 63.41 C ATOM 269 CD1 TRP A 19 -21.295 -5.019 -3.796 1.00 73.14 C ATOM 270 CD2 TRP A 19 -19.285 -5.713 -3.095 1.00 22.15 C ATOM 271 NE1 TRP A 19 -21.382 -5.263 -2.447 1.00 71.30 N ATOM 272 CE2 TRP A 19 -20.163 -5.691 -1.993 1.00 5.21 C ATOM 273 CE3 TRP A 19 -17.963 -6.119 -2.894 1.00 62.12 C ATOM 274 CZ2 TRP A 19 -19.758 -6.058 -0.712 1.00 54.21 C ATOM 275 CZ3 TRP A 19 -17.563 -6.483 -1.622 1.00 52.33 C ATOM 276 CH2 TRP A 19 -18.458 -6.451 -0.545 1.00 14.03 C ATOM 0 H TRP A 19 -18.818 -5.264 -8.002 1.00 55.21 H new ATOM 0 HA TRP A 19 -19.501 -7.238 -6.104 1.00 75.15 H new ATOM 0 HB2 TRP A 19 -18.435 -5.040 -5.617 1.00 3.45 H new ATOM 0 HB3 TRP A 19 -19.916 -4.223 -6.075 1.00 3.45 H new ATOM 0 HD1 TRP A 19 -22.108 -4.672 -4.416 1.00 73.14 H new ATOM 0 HE1 TRP A 19 -22.219 -5.145 -1.876 1.00 71.30 H new ATOM 0 HE3 TRP A 19 -17.266 -6.148 -3.718 1.00 62.12 H new ATOM 0 HZ2 TRP A 19 -20.446 -6.033 0.120 1.00 54.21 H new ATOM 0 HZ3 TRP A 19 -16.543 -6.797 -1.456 1.00 52.33 H new ATOM 0 HH2 TRP A 19 -18.115 -6.742 0.437 1.00 14.03 H new ATOM 287 N ILE A 20 -22.027 -5.505 -7.356 1.00 2.35 N ATOM 288 CA ILE A 20 -23.474 -5.508 -7.528 1.00 51.04 C ATOM 289 C ILE A 20 -23.910 -6.605 -8.493 1.00 70.25 C ATOM 290 O ILE A 20 -24.997 -7.167 -8.362 1.00 34.50 O ATOM 291 CB ILE A 20 -23.982 -4.150 -8.049 1.00 20.40 C ATOM 292 CG1 ILE A 20 -25.498 -4.192 -8.253 1.00 22.51 C ATOM 293 CG2 ILE A 20 -23.277 -3.784 -9.347 1.00 15.45 C ATOM 294 CD1 ILE A 20 -26.107 -2.838 -8.539 1.00 42.24 C ATOM 0 H ILE A 20 -21.548 -4.737 -7.825 1.00 2.35 H new ATOM 0 HA ILE A 20 -23.908 -5.697 -6.546 1.00 51.04 H new ATOM 0 HB ILE A 20 -23.756 -3.385 -7.307 1.00 20.40 H new ATOM 0 HG12 ILE A 20 -25.727 -4.866 -9.079 1.00 22.51 H new ATOM 0 HG13 ILE A 20 -25.965 -4.610 -7.361 1.00 22.51 H new ATOM 0 HG21 ILE A 20 -23.646 -2.822 -9.703 1.00 15.45 H new ATOM 0 HG22 ILE A 20 -22.203 -3.718 -9.172 1.00 15.45 H new ATOM 0 HG23 ILE A 20 -23.476 -4.549 -10.097 1.00 15.45 H new ATOM 0 HD11 ILE A 20 -27.184 -2.944 -8.673 1.00 42.24 H new ATOM 0 HD12 ILE A 20 -25.909 -2.166 -7.704 1.00 42.24 H new ATOM 0 HD13 ILE A 20 -25.668 -2.426 -9.447 1.00 42.24 H new ATOM 306 N LYS A 21 -23.053 -6.907 -9.463 1.00 55.14 N ATOM 307 CA LYS A 21 -23.347 -7.939 -10.450 1.00 60.42 C ATOM 308 C LYS A 21 -23.526 -9.298 -9.780 1.00 2.23 C ATOM 309 O LYS A 21 -24.545 -9.963 -9.965 1.00 52.53 O ATOM 310 CB LYS A 21 -22.225 -8.015 -11.489 1.00 33.04 C ATOM 311 CG LYS A 21 -22.287 -6.913 -12.532 1.00 1.22 C ATOM 312 CD LYS A 21 -23.604 -6.935 -13.290 1.00 23.33 C ATOM 313 CE LYS A 21 -23.400 -6.646 -14.769 1.00 74.00 C ATOM 314 NZ LYS A 21 -22.950 -7.854 -15.514 1.00 30.43 N ATOM 0 H LYS A 21 -22.149 -6.451 -9.586 1.00 55.14 H new ATOM 0 HA LYS A 21 -24.279 -7.674 -10.949 1.00 60.42 H new ATOM 0 HB2 LYS A 21 -21.264 -7.966 -10.978 1.00 33.04 H new ATOM 0 HB3 LYS A 21 -22.270 -8.982 -11.991 1.00 33.04 H new ATOM 0 HG2 LYS A 21 -22.161 -5.945 -12.047 1.00 1.22 H new ATOM 0 HG3 LYS A 21 -21.461 -7.028 -13.233 1.00 1.22 H new ATOM 0 HD2 LYS A 21 -24.078 -7.909 -13.170 1.00 23.33 H new ATOM 0 HD3 LYS A 21 -24.283 -6.196 -12.864 1.00 23.33 H new ATOM 0 HE2 LYS A 21 -24.332 -6.280 -15.199 1.00 74.00 H new ATOM 0 HE3 LYS A 21 -22.662 -5.852 -14.885 1.00 74.00 H new ATOM 0 HZ1 LYS A 21 -22.822 -7.615 -16.518 1.00 30.43 H new ATOM 0 HZ2 LYS A 21 -22.047 -8.188 -15.120 1.00 30.43 H new ATOM 0 HZ3 LYS A 21 -23.665 -8.603 -15.425 1.00 30.43 H new ATOM 328 N ARG A 22 -22.529 -9.703 -8.999 1.00 74.13 N ATOM 329 CA ARG A 22 -22.578 -10.982 -8.301 1.00 65.11 C ATOM 330 C ARG A 22 -23.831 -11.083 -7.437 1.00 1.23 C ATOM 331 O ARG A 22 -24.330 -12.177 -7.172 1.00 4.22 O ATOM 332 CB ARG A 22 -21.331 -11.161 -7.433 1.00 44.31 C ATOM 333 CG ARG A 22 -21.203 -10.123 -6.330 1.00 2.01 C ATOM 334 CD ARG A 22 -20.256 -10.588 -5.234 1.00 72.34 C ATOM 335 NE ARG A 22 -18.870 -10.225 -5.518 1.00 33.21 N ATOM 336 CZ ARG A 22 -17.829 -10.745 -4.878 1.00 62.32 C ATOM 337 NH1 ARG A 22 -18.015 -11.647 -3.924 1.00 53.11 N ATOM 338 NH2 ARG A 22 -16.597 -10.364 -5.193 1.00 74.21 N ATOM 0 H ARG A 22 -21.679 -9.164 -8.834 1.00 74.13 H new ATOM 0 HA ARG A 22 -22.609 -11.774 -9.049 1.00 65.11 H new ATOM 0 HB2 ARG A 22 -21.350 -12.154 -6.985 1.00 44.31 H new ATOM 0 HB3 ARG A 22 -20.447 -11.115 -8.068 1.00 44.31 H new ATOM 0 HG2 ARG A 22 -20.841 -9.185 -6.752 1.00 2.01 H new ATOM 0 HG3 ARG A 22 -22.185 -9.922 -5.902 1.00 2.01 H new ATOM 0 HD2 ARG A 22 -20.558 -10.149 -4.283 1.00 72.34 H new ATOM 0 HD3 ARG A 22 -20.332 -11.670 -5.124 1.00 72.34 H new ATOM 0 HE ARG A 22 -18.692 -9.535 -6.247 1.00 33.21 H new ATOM 0 HH11 ARG A 22 -18.960 -11.944 -3.680 1.00 53.11 H new ATOM 0 HH12 ARG A 22 -17.213 -12.044 -3.434 1.00 53.11 H new ATOM 0 HH21 ARG A 22 -16.449 -9.671 -5.927 1.00 74.21 H new ATOM 0 HH22 ARG A 22 -15.798 -10.764 -4.701 1.00 74.21 H new ATOM 352 N LYS A 23 -24.335 -9.934 -6.999 1.00 32.11 N ATOM 353 CA LYS A 23 -25.530 -9.891 -6.165 1.00 34.11 C ATOM 354 C LYS A 23 -26.684 -10.636 -6.829 1.00 12.22 C ATOM 355 O LYS A 23 -27.263 -11.551 -6.243 1.00 71.14 O ATOM 356 CB LYS A 23 -25.935 -8.441 -5.892 1.00 52.44 C ATOM 357 CG LYS A 23 -26.835 -8.278 -4.680 1.00 10.24 C ATOM 358 CD LYS A 23 -26.986 -6.817 -4.289 1.00 72.14 C ATOM 359 CE LYS A 23 -28.318 -6.559 -3.601 1.00 25.13 C ATOM 360 NZ LYS A 23 -28.448 -7.336 -2.337 1.00 0.11 N ATOM 0 H LYS A 23 -23.934 -9.020 -7.208 1.00 32.11 H new ATOM 0 HA LYS A 23 -25.300 -10.382 -5.219 1.00 34.11 H new ATOM 0 HB2 LYS A 23 -25.035 -7.842 -5.749 1.00 52.44 H new ATOM 0 HB3 LYS A 23 -26.446 -8.044 -6.769 1.00 52.44 H new ATOM 0 HG2 LYS A 23 -27.816 -8.701 -4.895 1.00 10.24 H new ATOM 0 HG3 LYS A 23 -26.423 -8.839 -3.841 1.00 10.24 H new ATOM 0 HD2 LYS A 23 -26.171 -6.531 -3.625 1.00 72.14 H new ATOM 0 HD3 LYS A 23 -26.907 -6.191 -5.178 1.00 72.14 H new ATOM 0 HE2 LYS A 23 -28.415 -5.495 -3.385 1.00 25.13 H new ATOM 0 HE3 LYS A 23 -29.133 -6.823 -4.275 1.00 25.13 H new ATOM 0 HZ1 LYS A 23 -29.354 -7.107 -1.881 1.00 0.11 H new ATOM 0 HZ2 LYS A 23 -28.414 -8.353 -2.550 1.00 0.11 H new ATOM 0 HZ3 LYS A 23 -27.666 -7.090 -1.697 1.00 0.11 H new ATOM 374 N ARG A 24 -27.012 -10.238 -8.054 1.00 30.41 N ATOM 375 CA ARG A 24 -28.096 -10.869 -8.797 1.00 14.10 C ATOM 376 C ARG A 24 -27.554 -11.909 -9.773 1.00 40.42 C ATOM 377 O ARG A 24 -27.772 -13.108 -9.602 1.00 14.54 O ATOM 378 CB ARG A 24 -28.904 -9.814 -9.555 1.00 71.05 C ATOM 379 CG ARG A 24 -29.106 -8.525 -8.776 1.00 12.10 C ATOM 380 CD ARG A 24 -30.559 -8.078 -8.805 1.00 75.32 C ATOM 381 NE ARG A 24 -31.375 -8.806 -7.836 1.00 52.54 N ATOM 382 CZ ARG A 24 -32.702 -8.859 -7.885 1.00 44.24 C ATOM 383 NH1 ARG A 24 -33.358 -8.231 -8.851 1.00 74.11 N ATOM 384 NH2 ARG A 24 -33.374 -9.541 -6.967 1.00 63.53 N ATOM 0 H ARG A 24 -26.543 -9.482 -8.553 1.00 30.41 H new ATOM 0 HA ARG A 24 -28.748 -11.372 -8.083 1.00 14.10 H new ATOM 0 HB2 ARG A 24 -28.398 -9.586 -10.493 1.00 71.05 H new ATOM 0 HB3 ARG A 24 -29.878 -10.230 -9.811 1.00 71.05 H new ATOM 0 HG2 ARG A 24 -28.789 -8.670 -7.743 1.00 12.10 H new ATOM 0 HG3 ARG A 24 -28.475 -7.742 -9.196 1.00 12.10 H new ATOM 0 HD2 ARG A 24 -30.614 -7.010 -8.595 1.00 75.32 H new ATOM 0 HD3 ARG A 24 -30.964 -8.228 -9.806 1.00 75.32 H new ATOM 0 HE ARG A 24 -30.900 -9.301 -7.081 1.00 52.54 H new ATOM 0 HH11 ARG A 24 -32.844 -7.706 -9.559 1.00 74.11 H new ATOM 0 HH12 ARG A 24 -34.377 -8.273 -8.887 1.00 74.11 H new ATOM 0 HH21 ARG A 24 -32.872 -10.025 -6.223 1.00 63.53 H new ATOM 0 HH22 ARG A 24 -34.392 -9.581 -7.005 1.00 63.53 H new ATOM 398 N GLN A 25 -26.847 -11.440 -10.797 1.00 11.15 N ATOM 399 CA GLN A 25 -26.275 -12.330 -11.800 1.00 40.52 C ATOM 400 C GLN A 25 -24.963 -12.932 -11.309 1.00 61.11 C ATOM 401 O GLN A 25 -24.447 -12.546 -10.261 1.00 23.44 O ATOM 402 CB GLN A 25 -26.044 -11.574 -13.110 1.00 12.31 C ATOM 403 CG GLN A 25 -26.867 -12.105 -14.272 1.00 71.33 C ATOM 404 CD GLN A 25 -26.566 -13.558 -14.584 1.00 52.02 C ATOM 405 OE1 GLN A 25 -27.173 -14.466 -14.015 1.00 53.32 O ATOM 406 NE2 GLN A 25 -25.625 -13.786 -15.493 1.00 21.15 N ATOM 0 H GLN A 25 -26.657 -10.450 -10.953 1.00 11.15 H new ATOM 0 HA GLN A 25 -26.982 -13.141 -11.976 1.00 40.52 H new ATOM 0 HB2 GLN A 25 -26.281 -10.521 -12.959 1.00 12.31 H new ATOM 0 HB3 GLN A 25 -24.987 -11.628 -13.370 1.00 12.31 H new ATOM 0 HG2 GLN A 25 -27.927 -11.999 -14.040 1.00 71.33 H new ATOM 0 HG3 GLN A 25 -26.672 -11.499 -15.157 1.00 71.33 H new ATOM 0 HE21 GLN A 25 -25.147 -13.003 -15.940 1.00 21.15 H new ATOM 0 HE22 GLN A 25 -25.380 -14.744 -15.744 1.00 21.15 H new ATOM 415 N GLN A 26 -24.430 -13.880 -12.074 1.00 3.54 N ATOM 416 CA GLN A 26 -23.178 -14.536 -11.715 1.00 11.24 C ATOM 417 C GLN A 26 -21.983 -13.652 -12.056 1.00 63.44 C ATOM 418 O GLN A 26 -21.007 -14.113 -12.650 1.00 4.32 O ATOM 419 CB GLN A 26 -23.057 -15.879 -12.436 1.00 31.43 C ATOM 420 CG GLN A 26 -23.982 -16.952 -11.884 1.00 15.43 C ATOM 421 CD GLN A 26 -23.696 -18.324 -12.461 1.00 40.33 C ATOM 422 OE1 GLN A 26 -22.969 -18.456 -13.446 1.00 50.24 O ATOM 423 NE2 GLN A 26 -24.267 -19.355 -11.850 1.00 12.21 N ATOM 0 H GLN A 26 -24.845 -14.210 -12.945 1.00 3.54 H new ATOM 0 HA GLN A 26 -23.183 -14.709 -10.639 1.00 11.24 H new ATOM 0 HB2 GLN A 26 -23.273 -15.734 -13.495 1.00 31.43 H new ATOM 0 HB3 GLN A 26 -22.027 -16.228 -12.366 1.00 31.43 H new ATOM 0 HG2 GLN A 26 -23.881 -16.990 -10.799 1.00 15.43 H new ATOM 0 HG3 GLN A 26 -25.016 -16.680 -12.098 1.00 15.43 H new ATOM 0 HE21 GLN A 26 -24.862 -19.200 -11.036 1.00 12.21 H new ATOM 0 HE22 GLN A 26 -24.110 -20.302 -12.194 1.00 12.21 H new TER 432 GLN A 26