USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0085) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -163:sc= -0.725 (180deg=-0.905) USER MOD Single : A 13 ASN : amide:sc= -3.03 K(o=-3,f=-5.9!) USER MOD Single : A 14 GLN : amide:sc= -0.369 X(o=-0.37,f=0) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 19:sc=0.000771 USER MOD ----------------------------------------------------------------- ATOM 11 N ILE A 2 -0.046 0.334 -2.508 1.00 32.04 N ATOM 12 CA ILE A 2 -0.987 0.072 -3.589 1.00 71.25 C ATOM 13 C ILE A 2 -1.534 -1.349 -3.510 1.00 33.32 C ATOM 14 O ILE A 2 -0.777 -2.311 -3.384 1.00 43.13 O ATOM 15 CB ILE A 2 -0.333 0.281 -4.968 1.00 2.42 C ATOM 16 CG1 ILE A 2 0.092 1.741 -5.138 1.00 43.31 C ATOM 17 CG2 ILE A 2 -1.290 -0.130 -6.077 1.00 22.15 C ATOM 18 CD1 ILE A 2 -1.072 2.699 -5.262 1.00 1.23 C ATOM 0 HA ILE A 2 -1.806 0.782 -3.472 1.00 71.25 H new ATOM 0 HB ILE A 2 0.556 -0.347 -5.031 1.00 2.42 H new ATOM 0 HG12 ILE A 2 0.704 2.034 -4.285 1.00 43.31 H new ATOM 0 HG13 ILE A 2 0.719 1.827 -6.025 1.00 43.31 H new ATOM 0 HG21 ILE A 2 -0.813 0.024 -7.045 1.00 22.15 H new ATOM 0 HG22 ILE A 2 -1.548 -1.183 -5.963 1.00 22.15 H new ATOM 0 HG23 ILE A 2 -2.195 0.474 -6.019 1.00 22.15 H new ATOM 0 HD11 ILE A 2 -0.696 3.715 -5.380 1.00 1.23 H new ATOM 0 HD12 ILE A 2 -1.672 2.431 -6.131 1.00 1.23 H new ATOM 0 HD13 ILE A 2 -1.688 2.642 -4.364 1.00 1.23 H new ATOM 30 N ALA A 3 -2.855 -1.474 -3.585 1.00 53.04 N ATOM 31 CA ALA A 3 -3.504 -2.778 -3.526 1.00 12.22 C ATOM 32 C ALA A 3 -3.206 -3.597 -4.777 1.00 21.22 C ATOM 33 O ALA A 3 -2.851 -3.048 -5.821 1.00 20.44 O ATOM 34 CB ALA A 3 -5.006 -2.612 -3.347 1.00 30.23 C ATOM 0 H ALA A 3 -3.497 -0.688 -3.687 1.00 53.04 H new ATOM 0 HA ALA A 3 -3.104 -3.317 -2.667 1.00 12.22 H new ATOM 0 HB1 ALA A 3 -5.478 -3.594 -3.305 1.00 30.23 H new ATOM 0 HB2 ALA A 3 -5.205 -2.073 -2.420 1.00 30.23 H new ATOM 0 HB3 ALA A 3 -5.413 -2.050 -4.188 1.00 30.23 H new ATOM 40 N HIS A 4 -3.351 -4.914 -4.665 1.00 53.31 N ATOM 41 CA HIS A 4 -3.097 -5.809 -5.788 1.00 60.11 C ATOM 42 C HIS A 4 -3.873 -5.364 -7.024 1.00 71.31 C ATOM 43 O HIS A 4 -5.102 -5.287 -7.003 1.00 62.12 O ATOM 44 CB HIS A 4 -3.479 -7.243 -5.421 1.00 24.32 C ATOM 45 CG HIS A 4 -2.391 -7.989 -4.710 1.00 75.10 C ATOM 46 ND1 HIS A 4 -1.628 -7.431 -3.706 1.00 71.23 N ATOM 47 CD2 HIS A 4 -1.942 -9.257 -4.862 1.00 14.14 C ATOM 48 CE1 HIS A 4 -0.755 -8.323 -3.273 1.00 14.15 C ATOM 49 NE2 HIS A 4 -0.926 -9.440 -3.957 1.00 4.30 N ATOM 0 H HIS A 4 -3.643 -5.384 -3.808 1.00 53.31 H new ATOM 0 HA HIS A 4 -2.032 -5.772 -6.016 1.00 60.11 H new ATOM 0 HB2 HIS A 4 -4.367 -7.224 -4.790 1.00 24.32 H new ATOM 0 HB3 HIS A 4 -3.745 -7.783 -6.329 1.00 24.32 H new ATOM 0 HD2 HIS A 4 -2.314 -9.988 -5.564 1.00 14.14 H new ATOM 0 HE1 HIS A 4 -0.025 -8.166 -2.492 1.00 14.15 H new ATOM 0 HE2 HIS A 4 -0.390 -10.299 -3.833 1.00 4.30 H new ATOM 57 N TYR A 5 -3.148 -5.072 -8.098 1.00 74.22 N ATOM 58 CA TYR A 5 -3.769 -4.632 -9.342 1.00 44.11 C ATOM 59 C TYR A 5 -4.656 -3.413 -9.107 1.00 64.00 C ATOM 60 O TYR A 5 -5.699 -3.259 -9.740 1.00 33.12 O ATOM 61 CB TYR A 5 -4.593 -5.766 -9.955 1.00 3.42 C ATOM 62 CG TYR A 5 -4.042 -7.142 -9.659 1.00 72.42 C ATOM 63 CD1 TYR A 5 -2.808 -7.541 -10.159 1.00 53.42 C ATOM 64 CD2 TYR A 5 -4.756 -8.045 -8.881 1.00 61.52 C ATOM 65 CE1 TYR A 5 -2.301 -8.798 -9.892 1.00 55.24 C ATOM 66 CE2 TYR A 5 -4.256 -9.304 -8.608 1.00 72.01 C ATOM 67 CZ TYR A 5 -3.029 -9.676 -9.116 1.00 41.41 C ATOM 68 OH TYR A 5 -2.528 -10.929 -8.848 1.00 13.05 O ATOM 0 H TYR A 5 -2.130 -5.132 -8.132 1.00 74.22 H new ATOM 0 HA TYR A 5 -2.975 -4.353 -10.035 1.00 44.11 H new ATOM 0 HB2 TYR A 5 -5.615 -5.705 -9.581 1.00 3.42 H new ATOM 0 HB3 TYR A 5 -4.640 -5.627 -11.035 1.00 3.42 H new ATOM 0 HD1 TYR A 5 -2.235 -6.856 -10.767 1.00 53.42 H new ATOM 0 HD2 TYR A 5 -5.718 -7.758 -8.483 1.00 61.52 H new ATOM 0 HE1 TYR A 5 -1.340 -9.092 -10.288 1.00 55.24 H new ATOM 0 HE2 TYR A 5 -4.823 -9.993 -8.000 1.00 72.01 H new ATOM 0 HH TYR A 5 -3.163 -11.422 -8.288 1.00 13.05 H new ATOM 78 N GLY A 6 -4.231 -2.548 -8.191 1.00 44.32 N ATOM 79 CA GLY A 6 -4.996 -1.353 -7.888 1.00 13.21 C ATOM 80 C GLY A 6 -4.459 -0.125 -8.595 1.00 4.51 C ATOM 81 O GLY A 6 -3.261 -0.028 -8.865 1.00 73.52 O ATOM 0 H GLY A 6 -3.371 -2.654 -7.654 1.00 44.32 H new ATOM 0 HA2 GLY A 6 -6.036 -1.508 -8.176 1.00 13.21 H new ATOM 0 HA3 GLY A 6 -4.986 -1.182 -6.812 1.00 13.21 H new ATOM 85 N LYS A 7 -5.345 0.818 -8.897 1.00 72.33 N ATOM 86 CA LYS A 7 -4.954 2.047 -9.578 1.00 35.41 C ATOM 87 C LYS A 7 -3.796 2.725 -8.854 1.00 12.05 C ATOM 88 O LYS A 7 -3.634 2.573 -7.642 1.00 44.14 O ATOM 89 CB LYS A 7 -6.145 3.004 -9.668 1.00 44.43 C ATOM 90 CG LYS A 7 -6.639 3.227 -11.087 1.00 14.52 C ATOM 91 CD LYS A 7 -6.520 4.686 -11.496 1.00 60.13 C ATOM 92 CE LYS A 7 -5.075 5.159 -11.459 1.00 63.43 C ATOM 93 NZ LYS A 7 -4.955 6.604 -11.799 1.00 20.45 N ATOM 0 H LYS A 7 -6.340 0.755 -8.681 1.00 72.33 H new ATOM 0 HA LYS A 7 -4.627 1.788 -10.585 1.00 35.41 H new ATOM 0 HB2 LYS A 7 -6.963 2.610 -9.065 1.00 44.43 H new ATOM 0 HB3 LYS A 7 -5.863 3.964 -9.235 1.00 44.43 H new ATOM 0 HG2 LYS A 7 -6.064 2.607 -11.775 1.00 14.52 H new ATOM 0 HG3 LYS A 7 -7.679 2.910 -11.165 1.00 14.52 H new ATOM 0 HD2 LYS A 7 -6.921 4.817 -12.501 1.00 60.13 H new ATOM 0 HD3 LYS A 7 -7.123 5.302 -10.829 1.00 60.13 H new ATOM 0 HE2 LYS A 7 -4.661 4.984 -10.466 1.00 63.43 H new ATOM 0 HE3 LYS A 7 -4.482 4.571 -12.160 1.00 63.43 H new ATOM 0 HZ1 LYS A 7 -3.968 6.822 -12.045 1.00 20.45 H new ATOM 0 HZ2 LYS A 7 -5.570 6.822 -12.609 1.00 20.45 H new ATOM 0 HZ3 LYS A 7 -5.243 7.178 -10.981 1.00 20.45 H new ATOM 107 N CYS A 8 -2.994 3.475 -9.602 1.00 13.11 N ATOM 108 CA CYS A 8 -1.852 4.178 -9.032 1.00 4.25 C ATOM 109 C CYS A 8 -2.015 5.688 -9.176 1.00 42.50 C ATOM 110 O CYS A 8 -2.856 6.162 -9.940 1.00 11.11 O ATOM 111 CB CYS A 8 -0.557 3.727 -9.711 1.00 73.31 C ATOM 112 SG CYS A 8 -0.395 1.920 -9.876 1.00 74.31 S ATOM 0 H CYS A 8 -3.114 3.611 -10.606 1.00 13.11 H new ATOM 0 HA CYS A 8 -1.801 3.935 -7.971 1.00 4.25 H new ATOM 0 HB2 CYS A 8 -0.503 4.178 -10.702 1.00 73.31 H new ATOM 0 HB3 CYS A 8 0.291 4.107 -9.141 1.00 73.31 H new ATOM 117 N ASP A 9 -1.204 6.439 -8.438 1.00 35.45 N ATOM 118 CA ASP A 9 -1.257 7.895 -8.484 1.00 14.32 C ATOM 119 C ASP A 9 -0.973 8.405 -9.893 1.00 72.13 C ATOM 120 O ASP A 9 -1.258 9.557 -10.217 1.00 11.01 O ATOM 121 CB ASP A 9 -0.252 8.495 -7.499 1.00 34.10 C ATOM 122 CG ASP A 9 -0.604 9.916 -7.106 1.00 14.11 C ATOM 123 OD1 ASP A 9 -0.307 10.840 -7.892 1.00 1.43 O ATOM 124 OD2 ASP A 9 -1.178 10.104 -6.013 1.00 52.21 O ATOM 0 H ASP A 9 -0.502 6.063 -7.801 1.00 35.45 H new ATOM 0 HA ASP A 9 -2.262 8.206 -8.200 1.00 14.32 H new ATOM 0 HB2 ASP A 9 -0.209 7.874 -6.604 1.00 34.10 H new ATOM 0 HB3 ASP A 9 0.742 8.480 -7.945 1.00 34.10 H new ATOM 129 N GLY A 10 -0.408 7.538 -10.728 1.00 72.21 N ATOM 130 CA GLY A 10 -0.094 7.919 -12.093 1.00 24.14 C ATOM 131 C GLY A 10 1.393 8.115 -12.312 1.00 5.35 C ATOM 132 O GLY A 10 2.108 7.170 -12.648 1.00 0.44 O ATOM 0 H GLY A 10 -0.162 6.579 -10.484 1.00 72.21 H new ATOM 0 HA2 GLY A 10 -0.461 7.152 -12.775 1.00 24.14 H new ATOM 0 HA3 GLY A 10 -0.619 8.842 -12.340 1.00 24.14 H new ATOM 136 N ILE A 11 1.860 9.345 -12.123 1.00 24.25 N ATOM 137 CA ILE A 11 3.272 9.661 -12.302 1.00 52.32 C ATOM 138 C ILE A 11 4.145 8.832 -11.367 1.00 33.42 C ATOM 139 O ILE A 11 5.345 8.679 -11.595 1.00 22.25 O ATOM 140 CB ILE A 11 3.550 11.156 -12.054 1.00 74.25 C ATOM 141 CG1 ILE A 11 3.119 11.549 -10.640 1.00 11.30 C ATOM 142 CG2 ILE A 11 2.829 12.007 -13.089 1.00 42.14 C ATOM 143 CD1 ILE A 11 4.273 11.944 -9.745 1.00 13.11 C ATOM 0 H ILE A 11 1.282 10.138 -11.846 1.00 24.25 H new ATOM 0 HA ILE A 11 3.520 9.419 -13.336 1.00 52.32 H new ATOM 0 HB ILE A 11 4.621 11.332 -12.149 1.00 74.25 H new ATOM 0 HG12 ILE A 11 2.416 12.380 -10.701 1.00 11.30 H new ATOM 0 HG13 ILE A 11 2.587 10.713 -10.186 1.00 11.30 H new ATOM 0 HG21 ILE A 11 3.035 13.061 -12.901 1.00 42.14 H new ATOM 0 HG22 ILE A 11 3.179 11.741 -14.086 1.00 42.14 H new ATOM 0 HG23 ILE A 11 1.756 11.829 -13.022 1.00 42.14 H new ATOM 0 HD11 ILE A 11 3.894 12.210 -8.758 1.00 13.11 H new ATOM 0 HD12 ILE A 11 4.966 11.107 -9.654 1.00 13.11 H new ATOM 0 HD13 ILE A 11 4.792 12.799 -10.177 1.00 13.11 H new ATOM 155 N ILE A 12 3.533 8.297 -10.315 1.00 64.23 N ATOM 156 CA ILE A 12 4.254 7.480 -9.347 1.00 64.21 C ATOM 157 C ILE A 12 4.023 5.994 -9.601 1.00 12.14 C ATOM 158 O ILE A 12 2.970 5.454 -9.265 1.00 20.42 O ATOM 159 CB ILE A 12 3.834 7.815 -7.904 1.00 34.51 C ATOM 160 CG1 ILE A 12 3.968 9.317 -7.646 1.00 31.44 C ATOM 161 CG2 ILE A 12 4.672 7.024 -6.911 1.00 21.32 C ATOM 162 CD1 ILE A 12 3.497 9.738 -6.271 1.00 72.13 C ATOM 0 H ILE A 12 2.540 8.415 -10.112 1.00 64.23 H new ATOM 0 HA ILE A 12 5.313 7.706 -9.470 1.00 64.21 H new ATOM 0 HB ILE A 12 2.789 7.535 -7.771 1.00 34.51 H new ATOM 0 HG12 ILE A 12 5.012 9.607 -7.768 1.00 31.44 H new ATOM 0 HG13 ILE A 12 3.396 9.859 -8.399 1.00 31.44 H new ATOM 0 HG21 ILE A 12 4.363 7.272 -5.895 1.00 21.32 H new ATOM 0 HG22 ILE A 12 4.530 5.957 -7.083 1.00 21.32 H new ATOM 0 HG23 ILE A 12 5.725 7.275 -7.042 1.00 21.32 H new ATOM 0 HD11 ILE A 12 3.621 10.815 -6.158 1.00 72.13 H new ATOM 0 HD12 ILE A 12 2.445 9.479 -6.152 1.00 72.13 H new ATOM 0 HD13 ILE A 12 4.085 9.223 -5.511 1.00 72.13 H new ATOM 174 N ASN A 13 5.015 5.339 -10.194 1.00 63.02 N ATOM 175 CA ASN A 13 4.921 3.914 -10.492 1.00 15.42 C ATOM 176 C ASN A 13 5.455 3.080 -9.332 1.00 32.41 C ATOM 177 O ASN A 13 5.989 1.989 -9.534 1.00 55.30 O ATOM 178 CB ASN A 13 5.695 3.587 -11.770 1.00 70.40 C ATOM 179 CG ASN A 13 5.122 4.285 -12.988 1.00 71.53 C ATOM 180 OD1 ASN A 13 4.582 3.642 -13.889 1.00 31.11 O ATOM 181 ND2 ASN A 13 5.238 5.607 -13.021 1.00 74.04 N ATOM 0 H ASN A 13 5.894 5.772 -10.478 1.00 63.02 H new ATOM 0 HA ASN A 13 3.870 3.667 -10.640 1.00 15.42 H new ATOM 0 HB2 ASN A 13 6.738 3.879 -11.645 1.00 70.40 H new ATOM 0 HB3 ASN A 13 5.683 2.509 -11.933 1.00 70.40 H new ATOM 0 HD21 ASN A 13 4.872 6.131 -13.816 1.00 74.04 H new ATOM 0 HD22 ASN A 13 5.693 6.098 -12.252 1.00 74.04 H new ATOM 188 N GLN A 14 5.306 3.600 -8.118 1.00 23.11 N ATOM 189 CA GLN A 14 5.774 2.902 -6.926 1.00 41.30 C ATOM 190 C GLN A 14 4.766 1.847 -6.482 1.00 1.52 C ATOM 191 O GLN A 14 4.100 2.003 -5.458 1.00 74.40 O ATOM 192 CB GLN A 14 6.022 3.898 -5.791 1.00 61.42 C ATOM 193 CG GLN A 14 7.037 3.414 -4.768 1.00 63.45 C ATOM 194 CD GLN A 14 8.459 3.794 -5.132 1.00 11.41 C ATOM 195 OE1 GLN A 14 9.023 4.736 -4.575 1.00 3.32 O ATOM 196 NE2 GLN A 14 9.047 3.062 -6.071 1.00 14.11 N ATOM 0 H GLN A 14 4.865 4.501 -7.934 1.00 23.11 H new ATOM 0 HA GLN A 14 6.711 2.402 -7.172 1.00 41.30 H new ATOM 0 HB2 GLN A 14 6.367 4.841 -6.215 1.00 61.42 H new ATOM 0 HB3 GLN A 14 5.078 4.103 -5.285 1.00 61.42 H new ATOM 0 HG2 GLN A 14 6.792 3.833 -3.792 1.00 63.45 H new ATOM 0 HG3 GLN A 14 6.967 2.330 -4.677 1.00 63.45 H new ATOM 0 HE21 GLN A 14 8.542 2.290 -6.506 1.00 14.11 H new ATOM 0 HE22 GLN A 14 10.003 3.272 -6.357 1.00 14.11 H new ATOM 205 N CYS A 15 4.659 0.775 -7.258 1.00 70.54 N ATOM 206 CA CYS A 15 3.732 -0.306 -6.946 1.00 72.44 C ATOM 207 C CYS A 15 4.484 -1.555 -6.496 1.00 62.42 C ATOM 208 O CYS A 15 5.067 -2.271 -7.312 1.00 11.51 O ATOM 209 CB CYS A 15 2.865 -0.631 -8.165 1.00 5.01 C ATOM 210 SG CYS A 15 1.315 -1.500 -7.765 1.00 23.12 S ATOM 0 H CYS A 15 5.203 0.631 -8.109 1.00 70.54 H new ATOM 0 HA CYS A 15 3.090 0.024 -6.129 1.00 72.44 H new ATOM 0 HB2 CYS A 15 2.625 0.297 -8.685 1.00 5.01 H new ATOM 0 HB3 CYS A 15 3.444 -1.243 -8.856 1.00 5.01 H new ATOM 215 N CYS A 16 4.467 -1.812 -5.192 1.00 50.15 N ATOM 216 CA CYS A 16 5.147 -2.973 -4.632 1.00 73.51 C ATOM 217 C CYS A 16 4.821 -4.232 -5.431 1.00 33.22 C ATOM 218 O CYS A 16 5.696 -4.821 -6.066 1.00 12.01 O ATOM 219 CB CYS A 16 4.747 -3.167 -3.168 1.00 60.31 C ATOM 220 SG CYS A 16 5.738 -2.191 -1.991 1.00 72.44 S ATOM 0 H CYS A 16 3.989 -1.231 -4.503 1.00 50.15 H new ATOM 0 HA CYS A 16 6.221 -2.796 -4.688 1.00 73.51 H new ATOM 0 HB2 CYS A 16 3.697 -2.900 -3.051 1.00 60.31 H new ATOM 0 HB3 CYS A 16 4.838 -4.223 -2.915 1.00 60.31 H new ATOM 0 HG CYS A 16 5.324 -2.420 -0.780 1.00 72.44 H new ATOM 225 N ASP A 17 3.557 -4.639 -5.394 1.00 15.51 N ATOM 226 CA ASP A 17 3.114 -5.826 -6.115 1.00 32.31 C ATOM 227 C ASP A 17 1.966 -5.491 -7.062 1.00 11.31 C ATOM 228 O ASP A 17 1.299 -4.464 -6.929 1.00 62.14 O ATOM 229 CB ASP A 17 2.678 -6.913 -5.131 1.00 65.51 C ATOM 230 CG ASP A 17 3.785 -7.909 -4.842 1.00 13.03 C ATOM 231 OD1 ASP A 17 4.638 -7.613 -3.980 1.00 2.12 O ATOM 232 OD2 ASP A 17 3.797 -8.984 -5.478 1.00 4.22 O ATOM 0 H ASP A 17 2.821 -4.164 -4.872 1.00 15.51 H new ATOM 0 HA ASP A 17 3.952 -6.195 -6.706 1.00 32.31 H new ATOM 0 HB2 ASP A 17 2.359 -6.448 -4.198 1.00 65.51 H new ATOM 0 HB3 ASP A 17 1.815 -7.441 -5.536 1.00 65.51 H new ATOM 237 N PRO A 18 1.729 -6.375 -8.042 1.00 30.21 N ATOM 238 CA PRO A 18 2.516 -7.600 -8.210 1.00 23.31 C ATOM 239 C PRO A 18 3.939 -7.315 -8.678 1.00 24.35 C ATOM 240 O PRO A 18 4.903 -7.832 -8.113 1.00 23.50 O ATOM 241 CB PRO A 18 1.745 -8.373 -9.283 1.00 64.01 C ATOM 242 CG PRO A 18 1.015 -7.327 -10.052 1.00 12.21 C ATOM 243 CD PRO A 18 0.675 -6.247 -9.062 1.00 34.21 C ATOM 0 HA PRO A 18 2.629 -8.144 -7.272 1.00 23.31 H new ATOM 0 HB2 PRO A 18 2.420 -8.938 -9.926 1.00 64.01 H new ATOM 0 HB3 PRO A 18 1.056 -9.090 -8.836 1.00 64.01 H new ATOM 0 HG2 PRO A 18 1.632 -6.935 -10.861 1.00 12.21 H new ATOM 0 HG3 PRO A 18 0.114 -7.736 -10.508 1.00 12.21 H new ATOM 0 HD2 PRO A 18 0.682 -5.260 -9.525 1.00 34.21 H new ATOM 0 HD3 PRO A 18 -0.317 -6.391 -8.635 1.00 34.21 H new ATOM 251 N TRP A 19 4.063 -6.490 -9.711 1.00 23.23 N ATOM 252 CA TRP A 19 5.370 -6.136 -10.254 1.00 30.44 C ATOM 253 C TRP A 19 5.528 -4.623 -10.349 1.00 2.12 C ATOM 254 O TRP A 19 5.951 -3.971 -9.393 1.00 21.53 O ATOM 255 CB TRP A 19 5.560 -6.769 -11.633 1.00 24.31 C ATOM 256 CG TRP A 19 6.077 -8.175 -11.575 1.00 44.12 C ATOM 257 CD1 TRP A 19 5.484 -9.289 -12.098 1.00 0.54 C ATOM 258 CD2 TRP A 19 7.292 -8.617 -10.959 1.00 11.40 C ATOM 259 NE1 TRP A 19 6.257 -10.396 -11.843 1.00 74.01 N ATOM 260 CE2 TRP A 19 7.371 -10.010 -11.147 1.00 24.41 C ATOM 261 CE3 TRP A 19 8.321 -7.970 -10.269 1.00 31.42 C ATOM 262 CZ2 TRP A 19 8.438 -10.766 -10.668 1.00 22.11 C ATOM 263 CZ3 TRP A 19 9.379 -8.722 -9.794 1.00 12.13 C ATOM 264 CH2 TRP A 19 9.432 -10.108 -9.996 1.00 15.55 C ATOM 0 H TRP A 19 3.275 -6.054 -10.190 1.00 23.23 H new ATOM 0 HA TRP A 19 6.133 -6.520 -9.577 1.00 30.44 H new ATOM 0 HB2 TRP A 19 4.607 -6.761 -12.163 1.00 24.31 H new ATOM 0 HB3 TRP A 19 6.252 -6.159 -12.213 1.00 24.31 H new ATOM 0 HD1 TRP A 19 4.546 -9.298 -12.633 1.00 0.54 H new ATOM 0 HE1 TRP A 19 6.037 -11.351 -12.126 1.00 74.01 H new ATOM 0 HE3 TRP A 19 8.290 -6.902 -10.110 1.00 31.42 H new ATOM 0 HZ2 TRP A 19 8.480 -11.834 -10.822 1.00 22.11 H new ATOM 0 HZ3 TRP A 19 10.179 -8.233 -9.258 1.00 12.13 H new ATOM 0 HH2 TRP A 19 10.273 -10.667 -9.614 1.00 15.55 H new ATOM 275 N LEU A 20 5.186 -4.068 -11.507 1.00 24.54 N ATOM 276 CA LEU A 20 5.290 -2.630 -11.726 1.00 64.03 C ATOM 277 C LEU A 20 3.960 -2.054 -12.200 1.00 51.11 C ATOM 278 O LEU A 20 3.086 -2.785 -12.667 1.00 14.21 O ATOM 279 CB LEU A 20 6.384 -2.329 -12.753 1.00 0.35 C ATOM 280 CG LEU A 20 6.362 -3.176 -14.025 1.00 24.30 C ATOM 281 CD1 LEU A 20 6.836 -2.361 -15.218 1.00 5.32 C ATOM 282 CD2 LEU A 20 7.221 -4.420 -13.852 1.00 25.32 C ATOM 0 H LEU A 20 4.834 -4.592 -12.308 1.00 24.54 H new ATOM 0 HA LEU A 20 5.551 -2.161 -10.777 1.00 64.03 H new ATOM 0 HB2 LEU A 20 6.308 -1.280 -13.038 1.00 0.35 H new ATOM 0 HB3 LEU A 20 7.353 -2.459 -12.271 1.00 0.35 H new ATOM 0 HG LEU A 20 5.335 -3.490 -14.211 1.00 24.30 H new ATOM 0 HD11 LEU A 20 6.813 -2.981 -16.114 1.00 5.32 H new ATOM 0 HD12 LEU A 20 6.180 -1.501 -15.355 1.00 5.32 H new ATOM 0 HD13 LEU A 20 7.855 -2.016 -15.041 1.00 5.32 H new ATOM 0 HD21 LEU A 20 7.194 -5.011 -14.767 1.00 25.32 H new ATOM 0 HD22 LEU A 20 8.249 -4.126 -13.641 1.00 25.32 H new ATOM 0 HD23 LEU A 20 6.836 -5.015 -13.024 1.00 25.32 H new ATOM 294 N CYS A 21 3.814 -0.739 -12.079 1.00 12.20 N ATOM 295 CA CYS A 21 2.591 -0.063 -12.496 1.00 43.01 C ATOM 296 C CYS A 21 2.703 0.422 -13.939 1.00 11.14 C ATOM 297 O CYS A 21 3.378 1.412 -14.223 1.00 13.43 O ATOM 298 CB CYS A 21 2.296 1.119 -11.571 1.00 33.15 C ATOM 299 SG CYS A 21 0.557 1.664 -11.592 1.00 65.40 S ATOM 0 H CYS A 21 4.528 -0.120 -11.695 1.00 12.20 H new ATOM 0 HA CYS A 21 1.771 -0.778 -12.434 1.00 43.01 H new ATOM 0 HB2 CYS A 21 2.568 0.845 -10.551 1.00 33.15 H new ATOM 0 HB3 CYS A 21 2.932 1.957 -11.856 1.00 33.15 H new ATOM 304 N THR A 22 2.036 -0.283 -14.847 1.00 52.35 N ATOM 305 CA THR A 22 2.060 0.074 -16.260 1.00 42.43 C ATOM 306 C THR A 22 0.679 -0.073 -16.888 1.00 40.44 C ATOM 307 O THR A 22 0.003 -1.089 -16.729 1.00 62.33 O ATOM 308 CB THR A 22 3.062 -0.795 -17.042 1.00 65.33 C ATOM 309 OG1 THR A 22 4.395 -0.311 -16.838 1.00 74.15 O ATOM 310 CG2 THR A 22 2.738 -0.791 -18.529 1.00 31.35 C ATOM 0 H THR A 22 1.472 -1.105 -14.629 1.00 52.35 H new ATOM 0 HA THR A 22 2.373 1.117 -16.317 1.00 42.43 H new ATOM 0 HB THR A 22 2.987 -1.818 -16.673 1.00 65.33 H new ATOM 0 HG1 THR A 22 4.418 0.258 -16.040 1.00 74.15 H new ATOM 0 HG21 THR A 22 3.460 -1.412 -19.060 1.00 31.35 H new ATOM 0 HG22 THR A 22 1.735 -1.188 -18.684 1.00 31.35 H new ATOM 0 HG23 THR A 22 2.787 0.229 -18.909 1.00 31.35 H new ATOM 318 N PRO A 23 0.248 0.965 -17.620 1.00 55.24 N ATOM 319 CA PRO A 23 1.043 2.181 -17.816 1.00 70.13 C ATOM 320 C PRO A 23 1.165 3.006 -16.540 1.00 32.12 C ATOM 321 O PRO A 23 0.508 2.738 -15.534 1.00 21.45 O ATOM 322 CB PRO A 23 0.256 2.952 -18.879 1.00 11.44 C ATOM 323 CG PRO A 23 -1.147 2.472 -18.734 1.00 1.43 C ATOM 324 CD PRO A 23 -1.050 1.032 -18.313 1.00 34.01 C ATOM 0 HA PRO A 23 2.069 1.955 -18.106 1.00 70.13 H new ATOM 0 HB2 PRO A 23 0.325 4.028 -18.720 1.00 11.44 H new ATOM 0 HB3 PRO A 23 0.641 2.753 -19.879 1.00 11.44 H new ATOM 0 HG2 PRO A 23 -1.686 3.060 -17.991 1.00 1.43 H new ATOM 0 HG3 PRO A 23 -1.692 2.568 -19.673 1.00 1.43 H new ATOM 0 HD2 PRO A 23 -1.872 0.750 -17.655 1.00 34.01 H new ATOM 0 HD3 PRO A 23 -1.083 0.360 -19.170 1.00 34.01 H new ATOM 332 N PRO A 24 2.024 4.035 -16.579 1.00 23.10 N ATOM 333 CA PRO A 24 2.251 4.921 -15.433 1.00 63.23 C ATOM 334 C PRO A 24 1.048 5.810 -15.141 1.00 13.12 C ATOM 335 O PRO A 24 0.223 5.492 -14.284 1.00 20.15 O ATOM 336 CB PRO A 24 3.448 5.768 -15.872 1.00 3.11 C ATOM 337 CG PRO A 24 3.395 5.757 -17.361 1.00 24.44 C ATOM 338 CD PRO A 24 2.840 4.413 -17.745 1.00 24.01 C ATOM 0 HA PRO A 24 2.421 4.362 -14.513 1.00 63.23 H new ATOM 0 HB2 PRO A 24 3.379 6.783 -15.481 1.00 3.11 H new ATOM 0 HB3 PRO A 24 4.385 5.348 -15.506 1.00 3.11 H new ATOM 0 HG2 PRO A 24 2.762 6.562 -17.735 1.00 24.44 H new ATOM 0 HG3 PRO A 24 4.387 5.906 -17.788 1.00 24.44 H new ATOM 0 HD2 PRO A 24 2.240 4.471 -18.653 1.00 24.01 H new ATOM 0 HD3 PRO A 24 3.633 3.689 -17.932 1.00 24.01 H new ATOM 346 N ILE A 25 0.953 6.925 -15.858 1.00 62.51 N ATOM 347 CA ILE A 25 -0.151 7.858 -15.676 1.00 10.43 C ATOM 348 C ILE A 25 -1.490 7.189 -15.965 1.00 14.23 C ATOM 349 O ILE A 25 -1.829 6.928 -17.120 1.00 2.34 O ATOM 350 CB ILE A 25 0.000 9.093 -16.584 1.00 71.11 C ATOM 351 CG1 ILE A 25 1.447 9.590 -16.569 1.00 52.42 C ATOM 352 CG2 ILE A 25 -0.950 10.196 -16.141 1.00 62.20 C ATOM 353 CD1 ILE A 25 1.636 10.920 -17.265 1.00 13.32 C ATOM 0 H ILE A 25 1.628 7.204 -16.570 1.00 62.51 H new ATOM 0 HA ILE A 25 -0.125 8.178 -14.634 1.00 10.43 H new ATOM 0 HB ILE A 25 -0.256 8.809 -17.605 1.00 71.11 H new ATOM 0 HG12 ILE A 25 1.781 9.679 -15.535 1.00 52.42 H new ATOM 0 HG13 ILE A 25 2.084 8.845 -17.047 1.00 52.42 H new ATOM 0 HG21 ILE A 25 -0.831 11.062 -16.792 1.00 62.20 H new ATOM 0 HG22 ILE A 25 -1.977 9.836 -16.199 1.00 62.20 H new ATOM 0 HG23 ILE A 25 -0.723 10.481 -15.114 1.00 62.20 H new ATOM 0 HD11 ILE A 25 2.685 11.211 -17.216 1.00 13.32 H new ATOM 0 HD12 ILE A 25 1.333 10.831 -18.308 1.00 13.32 H new ATOM 0 HD13 ILE A 25 1.026 11.678 -16.773 1.00 13.32 H new ATOM 365 N ILE A 26 -2.249 6.916 -14.909 1.00 21.24 N ATOM 366 CA ILE A 26 -3.553 6.280 -15.049 1.00 61.24 C ATOM 367 C ILE A 26 -3.413 4.842 -15.538 1.00 34.14 C ATOM 368 O ILE A 26 -3.507 4.570 -16.734 1.00 24.53 O ATOM 369 CB ILE A 26 -4.456 7.056 -16.026 1.00 45.42 C ATOM 370 CG1 ILE A 26 -4.411 8.554 -15.715 1.00 70.11 C ATOM 371 CG2 ILE A 26 -5.884 6.537 -15.954 1.00 43.24 C ATOM 372 CD1 ILE A 26 -4.798 8.887 -14.291 1.00 63.11 C ATOM 0 H ILE A 26 -1.983 7.125 -13.947 1.00 21.24 H new ATOM 0 HA ILE A 26 -4.013 6.283 -14.061 1.00 61.24 H new ATOM 0 HB ILE A 26 -4.086 6.903 -17.040 1.00 45.42 H new ATOM 0 HG12 ILE A 26 -3.405 8.927 -15.906 1.00 70.11 H new ATOM 0 HG13 ILE A 26 -5.080 9.079 -16.397 1.00 70.11 H new ATOM 0 HG21 ILE A 26 -6.510 7.096 -16.650 1.00 43.24 H new ATOM 0 HG22 ILE A 26 -5.901 5.480 -16.219 1.00 43.24 H new ATOM 0 HG23 ILE A 26 -6.266 6.663 -14.941 1.00 43.24 H new ATOM 0 HD11 ILE A 26 -4.744 9.965 -14.142 1.00 63.11 H new ATOM 0 HD12 ILE A 26 -5.815 8.545 -14.101 1.00 63.11 H new ATOM 0 HD13 ILE A 26 -4.114 8.391 -13.603 1.00 63.11 H new ATOM 384 N GLY A 27 -3.191 3.924 -14.602 1.00 20.31 N ATOM 385 CA GLY A 27 -3.044 2.524 -14.956 1.00 51.10 C ATOM 386 C GLY A 27 -3.025 1.618 -13.741 1.00 65.43 C ATOM 387 O GLY A 27 -3.154 2.082 -12.609 1.00 11.44 O ATOM 0 H GLY A 27 -3.110 4.125 -13.605 1.00 20.31 H new ATOM 0 HA2 GLY A 27 -3.864 2.230 -15.612 1.00 51.10 H new ATOM 0 HA3 GLY A 27 -2.121 2.390 -15.520 1.00 51.10 H new ATOM 391 N PHE A 28 -2.864 0.320 -13.976 1.00 63.42 N ATOM 392 CA PHE A 28 -2.831 -0.655 -12.892 1.00 65.10 C ATOM 393 C PHE A 28 -1.609 -1.561 -13.012 1.00 64.14 C ATOM 394 O PHE A 28 -1.264 -2.016 -14.104 1.00 4.25 O ATOM 395 CB PHE A 28 -4.107 -1.499 -12.897 1.00 12.53 C ATOM 396 CG PHE A 28 -5.337 -0.722 -13.273 1.00 21.50 C ATOM 397 CD1 PHE A 28 -5.673 -0.534 -14.604 1.00 30.10 C ATOM 398 CD2 PHE A 28 -6.157 -0.182 -12.296 1.00 0.22 C ATOM 399 CE1 PHE A 28 -6.804 0.180 -14.953 1.00 5.33 C ATOM 400 CE2 PHE A 28 -7.289 0.533 -12.639 1.00 12.24 C ATOM 401 CZ PHE A 28 -7.613 0.713 -13.969 1.00 13.50 C ATOM 0 H PHE A 28 -2.754 -0.081 -14.907 1.00 63.42 H new ATOM 0 HA PHE A 28 -2.767 -0.111 -11.950 1.00 65.10 H new ATOM 0 HB2 PHE A 28 -3.983 -2.327 -13.594 1.00 12.53 H new ATOM 0 HB3 PHE A 28 -4.250 -1.934 -11.908 1.00 12.53 H new ATOM 0 HD1 PHE A 28 -5.044 -0.950 -15.377 1.00 30.10 H new ATOM 0 HD2 PHE A 28 -5.909 -0.321 -11.254 1.00 0.22 H new ATOM 0 HE1 PHE A 28 -7.055 0.321 -15.994 1.00 5.33 H new ATOM 0 HE2 PHE A 28 -7.919 0.950 -11.868 1.00 12.24 H new ATOM 0 HZ PHE A 28 -8.498 1.270 -14.239 1.00 13.50 H new ATOM 411 N CYS A 29 -0.957 -1.819 -11.883 1.00 51.23 N ATOM 412 CA CYS A 29 0.227 -2.669 -11.860 1.00 10.00 C ATOM 413 C CYS A 29 -0.160 -4.143 -11.930 1.00 75.30 C ATOM 414 O CYS A 29 -1.000 -4.613 -11.161 1.00 22.43 O ATOM 415 CB CYS A 29 1.045 -2.405 -10.594 1.00 42.15 C ATOM 416 SG CYS A 29 0.095 -2.564 -9.048 1.00 64.42 S ATOM 0 H CYS A 29 -1.229 -1.451 -10.971 1.00 51.23 H new ATOM 0 HA CYS A 29 0.833 -2.429 -12.733 1.00 10.00 H new ATOM 0 HB2 CYS A 29 1.884 -3.100 -10.565 1.00 42.15 H new ATOM 0 HB3 CYS A 29 1.465 -1.400 -10.648 1.00 42.15 H new ATOM 421 N LEU A 30 0.456 -4.868 -12.857 1.00 5.21 N ATOM 422 CA LEU A 30 0.177 -6.289 -13.028 1.00 63.41 C ATOM 423 C LEU A 30 1.461 -7.068 -13.294 1.00 64.33 C ATOM 424 O LEU A 30 2.475 -6.496 -13.696 1.00 34.23 O ATOM 425 CB LEU A 30 -0.809 -6.501 -14.178 1.00 43.33 C ATOM 426 CG LEU A 30 -0.352 -6.011 -15.553 1.00 25.02 C ATOM 427 CD1 LEU A 30 -1.059 -6.782 -16.657 1.00 0.24 C ATOM 428 CD2 LEU A 30 -0.603 -4.517 -15.698 1.00 22.25 C ATOM 0 H LEU A 30 1.152 -4.495 -13.502 1.00 5.21 H new ATOM 0 HA LEU A 30 -0.267 -6.660 -12.104 1.00 63.41 H new ATOM 0 HB2 LEU A 30 -1.030 -7.566 -14.249 1.00 43.33 H new ATOM 0 HB3 LEU A 30 -1.743 -5.998 -13.927 1.00 43.33 H new ATOM 0 HG LEU A 30 0.720 -6.189 -15.643 1.00 25.02 H new ATOM 0 HD11 LEU A 30 -0.721 -6.419 -17.628 1.00 0.24 H new ATOM 0 HD12 LEU A 30 -0.828 -7.843 -16.565 1.00 0.24 H new ATOM 0 HD13 LEU A 30 -2.136 -6.637 -16.570 1.00 0.24 H new ATOM 0 HD21 LEU A 30 -0.272 -4.186 -16.682 1.00 22.25 H new ATOM 0 HD22 LEU A 30 -1.668 -4.315 -15.587 1.00 22.25 H new ATOM 0 HD23 LEU A 30 -0.049 -3.979 -14.929 1.00 22.25 H new