USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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+ 143:sc= 0.00659 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= -0.0963 K(o=-0.096,f=-1.1) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 30:sc= -0.0301 USER MOD Single : A 20 SER OG : rot -89:sc= 0.782 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.778 -3.615 11.497 1.00 0.00 N ATOM 2 CA GLY A 1 4.031 -3.964 10.252 1.00 0.00 C ATOM 3 C GLY A 1 3.143 -2.788 9.828 1.00 0.00 C ATOM 4 O GLY A 1 2.489 -2.167 10.645 1.00 0.00 O ATOM 0 H1 GLY A 1 4.850 -4.455 12.106 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.732 -3.285 11.248 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.273 -2.862 12.005 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.732 -4.208 9.454 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.419 -4.850 10.421 1.00 0.00 H new ATOM 10 N CYS A 2 3.117 -2.483 8.554 1.00 0.00 N ATOM 11 CA CYS A 2 2.273 -1.347 8.065 1.00 0.00 C ATOM 12 C CYS A 2 1.067 -1.863 7.260 1.00 0.00 C ATOM 13 O CYS A 2 0.347 -1.089 6.659 1.00 0.00 O ATOM 14 CB CYS A 2 3.197 -0.523 7.165 1.00 0.00 C ATOM 15 SG CYS A 2 4.668 -0.023 8.094 1.00 0.00 S ATOM 0 H CYS A 2 3.644 -2.972 7.830 1.00 0.00 H new ATOM 0 HA CYS A 2 1.869 -0.762 8.891 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.488 -1.109 6.293 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.671 0.358 6.797 1.00 0.00 H new ATOM 20 N LEU A 3 0.837 -3.158 7.240 1.00 0.00 N ATOM 21 CA LEU A 3 -0.325 -3.698 6.469 1.00 0.00 C ATOM 22 C LEU A 3 -1.639 -3.296 7.146 1.00 0.00 C ATOM 23 O LEU A 3 -1.799 -3.439 8.344 1.00 0.00 O ATOM 24 CB LEU A 3 -0.152 -5.221 6.476 1.00 0.00 C ATOM 25 CG LEU A 3 -0.903 -5.829 5.285 1.00 0.00 C ATOM 26 CD1 LEU A 3 0.082 -6.142 4.155 1.00 0.00 C ATOM 27 CD2 LEU A 3 -1.595 -7.122 5.724 1.00 0.00 C ATOM 0 H LEU A 3 1.402 -3.857 7.722 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.359 -3.307 5.452 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.906 -5.477 6.421 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.532 -5.636 7.409 1.00 0.00 H new ATOM 0 HG LEU A 3 -1.647 -5.116 4.929 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.457 -6.574 3.312 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.576 -5.224 3.838 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.829 -6.852 4.510 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -2.129 -7.554 4.878 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.848 -7.831 6.082 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -2.301 -6.903 6.525 1.00 0.00 H new ATOM 39 N GLY A 4 -2.575 -2.784 6.386 1.00 0.00 N ATOM 40 CA GLY A 4 -3.880 -2.359 6.976 1.00 0.00 C ATOM 41 C GLY A 4 -4.014 -0.831 6.902 1.00 0.00 C ATOM 42 O GLY A 4 -5.110 -0.303 6.899 1.00 0.00 O ATOM 0 H GLY A 4 -2.490 -2.642 5.379 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.703 -2.831 6.439 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.945 -2.689 8.013 1.00 0.00 H new ATOM 46 N ASP A 5 -2.909 -0.118 6.844 1.00 0.00 N ATOM 47 CA ASP A 5 -2.975 1.376 6.769 1.00 0.00 C ATOM 48 C ASP A 5 -3.709 1.809 5.495 1.00 0.00 C ATOM 49 O ASP A 5 -3.287 1.509 4.395 1.00 0.00 O ATOM 50 CB ASP A 5 -1.513 1.847 6.734 1.00 0.00 C ATOM 51 CG ASP A 5 -0.830 1.587 8.086 1.00 0.00 C ATOM 52 OD1 ASP A 5 -1.517 1.586 9.098 1.00 0.00 O ATOM 53 OD2 ASP A 5 0.376 1.396 8.086 1.00 0.00 O ATOM 0 H ASP A 5 -1.967 -0.509 6.846 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.517 1.805 7.612 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -0.976 1.325 5.942 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -1.473 2.911 6.499 1.00 0.00 H new ATOM 58 N LYS A 6 -4.810 2.503 5.638 1.00 0.00 N ATOM 59 CA LYS A 6 -5.582 2.948 4.436 1.00 0.00 C ATOM 60 C LYS A 6 -4.824 4.046 3.679 1.00 0.00 C ATOM 61 O LYS A 6 -4.239 4.933 4.272 1.00 0.00 O ATOM 62 CB LYS A 6 -6.905 3.493 4.984 1.00 0.00 C ATOM 63 CG LYS A 6 -7.822 2.327 5.361 1.00 0.00 C ATOM 64 CD LYS A 6 -8.896 2.811 6.341 1.00 0.00 C ATOM 65 CE LYS A 6 -8.764 2.050 7.664 1.00 0.00 C ATOM 66 NZ LYS A 6 -9.434 0.739 7.429 1.00 0.00 N ATOM 0 H LYS A 6 -5.208 2.781 6.535 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.737 2.131 3.731 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.719 4.119 5.856 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.388 4.122 4.237 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.291 1.916 4.467 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.239 1.524 5.813 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.789 3.882 6.514 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.888 2.654 5.917 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.718 1.914 7.937 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.239 2.594 8.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.383 0.163 8.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.430 0.899 7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.957 0.240 6.652 1.00 0.00 H new ATOM 80 N CYS A 7 -4.837 3.987 2.370 1.00 0.00 N ATOM 81 CA CYS A 7 -4.126 5.021 1.555 1.00 0.00 C ATOM 82 C CYS A 7 -5.114 5.733 0.623 1.00 0.00 C ATOM 83 O CYS A 7 -6.284 5.402 0.574 1.00 0.00 O ATOM 84 CB CYS A 7 -3.092 4.243 0.737 1.00 0.00 C ATOM 85 SG CYS A 7 -1.767 3.664 1.824 1.00 0.00 S ATOM 0 H CYS A 7 -5.311 3.264 1.829 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.663 5.787 2.178 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.567 3.395 0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.681 4.879 -0.047 1.00 0.00 H new ATOM 90 N ASP A 8 -4.647 6.707 -0.119 1.00 0.00 N ATOM 91 CA ASP A 8 -5.553 7.442 -1.055 1.00 0.00 C ATOM 92 C ASP A 8 -4.913 7.536 -2.446 1.00 0.00 C ATOM 93 O ASP A 8 -5.479 7.091 -3.426 1.00 0.00 O ATOM 94 CB ASP A 8 -5.723 8.835 -0.442 1.00 0.00 C ATOM 95 CG ASP A 8 -7.084 9.406 -0.846 1.00 0.00 C ATOM 96 OD1 ASP A 8 -7.194 9.891 -1.961 1.00 0.00 O ATOM 97 OD2 ASP A 8 -7.994 9.346 -0.034 1.00 0.00 O ATOM 0 H ASP A 8 -3.678 7.025 -0.117 1.00 0.00 H new ATOM 0 HA ASP A 8 -6.511 6.938 -1.180 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -5.648 8.778 0.644 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -4.924 9.494 -0.782 1.00 0.00 H new ATOM 102 N TYR A 9 -3.739 8.112 -2.535 1.00 0.00 N ATOM 103 CA TYR A 9 -3.058 8.240 -3.859 1.00 0.00 C ATOM 104 C TYR A 9 -1.537 8.187 -3.673 1.00 0.00 C ATOM 105 O TYR A 9 -0.871 7.314 -4.198 1.00 0.00 O ATOM 106 CB TYR A 9 -3.492 9.608 -4.397 1.00 0.00 C ATOM 107 CG TYR A 9 -2.760 9.913 -5.687 1.00 0.00 C ATOM 108 CD1 TYR A 9 -2.713 8.958 -6.711 1.00 0.00 C ATOM 109 CD2 TYR A 9 -2.127 11.151 -5.857 1.00 0.00 C ATOM 110 CE1 TYR A 9 -2.034 9.240 -7.901 1.00 0.00 C ATOM 111 CE2 TYR A 9 -1.448 11.433 -7.048 1.00 0.00 C ATOM 112 CZ TYR A 9 -1.401 10.477 -8.070 1.00 0.00 C ATOM 113 OH TYR A 9 -0.731 10.755 -9.244 1.00 0.00 O ATOM 0 H TYR A 9 -3.223 8.500 -1.745 1.00 0.00 H new ATOM 0 HA TYR A 9 -3.322 7.434 -4.544 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.568 9.615 -4.569 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.282 10.382 -3.658 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -3.201 8.003 -6.582 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -2.163 11.888 -5.069 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -1.998 8.503 -8.690 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -0.960 12.388 -7.179 1.00 0.00 H new ATOM 0 HH TYR A 9 -0.350 11.657 -9.198 1.00 0.00 H new ATOM 123 N ASN A 10 -0.989 9.115 -2.929 1.00 0.00 N ATOM 124 CA ASN A 10 0.487 9.131 -2.700 1.00 0.00 C ATOM 125 C ASN A 10 0.787 9.254 -1.198 1.00 0.00 C ATOM 126 O ASN A 10 1.718 9.928 -0.795 1.00 0.00 O ATOM 127 CB ASN A 10 0.999 10.354 -3.474 1.00 0.00 C ATOM 128 CG ASN A 10 0.402 11.641 -2.891 1.00 0.00 C ATOM 129 OD1 ASN A 10 -0.767 11.921 -3.073 1.00 0.00 O ATOM 130 ND2 ASN A 10 1.162 12.442 -2.195 1.00 0.00 N ATOM 0 H ASN A 10 -1.504 9.866 -2.468 1.00 0.00 H new ATOM 0 HA ASN A 10 0.973 8.216 -3.038 1.00 0.00 H new ATOM 0 HB2 ASN A 10 2.087 10.395 -3.424 1.00 0.00 H new ATOM 0 HB3 ASN A 10 0.731 10.265 -4.527 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.775 13.301 -1.805 1.00 0.00 H new ATOM 0 HD22 ASN A 10 2.143 12.209 -2.041 1.00 0.00 H new ATOM 137 N ASN A 11 0.003 8.600 -0.371 1.00 0.00 N ATOM 138 CA ASN A 11 0.232 8.665 1.108 1.00 0.00 C ATOM 139 C ASN A 11 1.677 8.267 1.436 1.00 0.00 C ATOM 140 O ASN A 11 2.381 8.979 2.126 1.00 0.00 O ATOM 141 CB ASN A 11 -0.754 7.660 1.712 1.00 0.00 C ATOM 142 CG ASN A 11 -1.161 8.121 3.113 1.00 0.00 C ATOM 143 OD1 ASN A 11 -2.020 8.967 3.261 1.00 0.00 O ATOM 144 ND2 ASN A 11 -0.576 7.595 4.156 1.00 0.00 N ATOM 0 H ASN A 11 -0.787 8.023 -0.659 1.00 0.00 H new ATOM 0 HA ASN A 11 0.080 9.669 1.505 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.635 7.572 1.076 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.297 6.672 1.762 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.841 7.895 5.094 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.145 6.885 4.032 1.00 0.00 H new ATOM 151 N GLY A 12 2.122 7.141 0.935 1.00 0.00 N ATOM 152 CA GLY A 12 3.521 6.699 1.202 1.00 0.00 C ATOM 153 C GLY A 12 3.600 6.007 2.563 1.00 0.00 C ATOM 154 O GLY A 12 3.762 6.648 3.585 1.00 0.00 O ATOM 0 H GLY A 12 1.573 6.509 0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.852 6.017 0.418 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.192 7.557 1.182 1.00 0.00 H new ATOM 158 N CYS A 13 3.500 4.701 2.584 1.00 0.00 N ATOM 159 CA CYS A 13 3.583 3.962 3.881 1.00 0.00 C ATOM 160 C CYS A 13 5.052 3.799 4.296 1.00 0.00 C ATOM 161 O CYS A 13 5.946 4.316 3.650 1.00 0.00 O ATOM 162 CB CYS A 13 2.945 2.595 3.612 1.00 0.00 C ATOM 163 SG CYS A 13 1.564 2.345 4.754 1.00 0.00 S ATOM 0 H CYS A 13 3.365 4.115 1.760 1.00 0.00 H new ATOM 0 HA CYS A 13 3.076 4.489 4.689 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.594 2.541 2.581 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.685 1.804 3.739 1.00 0.00 H new ATOM 168 N CYS A 14 5.310 3.087 5.366 1.00 0.00 N ATOM 169 CA CYS A 14 6.725 2.894 5.816 1.00 0.00 C ATOM 170 C CYS A 14 7.538 2.181 4.726 1.00 0.00 C ATOM 171 O CYS A 14 6.990 1.504 3.874 1.00 0.00 O ATOM 172 CB CYS A 14 6.640 2.034 7.082 1.00 0.00 C ATOM 173 SG CYS A 14 6.040 0.376 6.666 1.00 0.00 S ATOM 0 H CYS A 14 4.605 2.632 5.946 1.00 0.00 H new ATOM 0 HA CYS A 14 7.224 3.843 6.011 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.621 1.967 7.553 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.971 2.501 7.805 1.00 0.00 H new ATOM 178 N SER A 15 8.840 2.333 4.747 1.00 0.00 N ATOM 179 CA SER A 15 9.698 1.671 3.714 1.00 0.00 C ATOM 180 C SER A 15 9.444 0.159 3.701 1.00 0.00 C ATOM 181 O SER A 15 9.539 -0.504 4.718 1.00 0.00 O ATOM 182 CB SER A 15 11.138 1.973 4.133 1.00 0.00 C ATOM 183 OG SER A 15 11.507 3.258 3.650 1.00 0.00 O ATOM 0 H SER A 15 9.347 2.888 5.436 1.00 0.00 H new ATOM 0 HA SER A 15 9.485 2.036 2.709 1.00 0.00 H new ATOM 0 HB2 SER A 15 11.228 1.940 5.219 1.00 0.00 H new ATOM 0 HB3 SER A 15 11.812 1.215 3.734 1.00 0.00 H new ATOM 0 HG SER A 15 12.429 3.456 3.918 1.00 0.00 H new ATOM 189 N GLY A 16 9.112 -0.386 2.557 1.00 0.00 N ATOM 190 CA GLY A 16 8.841 -1.853 2.467 1.00 0.00 C ATOM 191 C GLY A 16 7.359 -2.098 2.143 1.00 0.00 C ATOM 192 O GLY A 16 6.993 -3.158 1.671 1.00 0.00 O ATOM 0 H GLY A 16 9.017 0.124 1.679 1.00 0.00 H new ATOM 0 HA2 GLY A 16 9.468 -2.300 1.696 1.00 0.00 H new ATOM 0 HA3 GLY A 16 9.100 -2.337 3.409 1.00 0.00 H new ATOM 196 N TYR A 17 6.505 -1.133 2.396 1.00 0.00 N ATOM 197 CA TYR A 17 5.050 -1.316 2.105 1.00 0.00 C ATOM 198 C TYR A 17 4.604 -0.378 0.980 1.00 0.00 C ATOM 199 O TYR A 17 5.172 0.680 0.779 1.00 0.00 O ATOM 200 CB TYR A 17 4.338 -0.963 3.409 1.00 0.00 C ATOM 201 CG TYR A 17 4.095 -2.222 4.204 1.00 0.00 C ATOM 202 CD1 TYR A 17 5.111 -2.746 5.013 1.00 0.00 C ATOM 203 CD2 TYR A 17 2.854 -2.864 4.136 1.00 0.00 C ATOM 204 CE1 TYR A 17 4.884 -3.911 5.753 1.00 0.00 C ATOM 205 CE2 TYR A 17 2.628 -4.027 4.877 1.00 0.00 C ATOM 206 CZ TYR A 17 3.642 -4.551 5.686 1.00 0.00 C ATOM 207 OH TYR A 17 3.416 -5.694 6.424 1.00 0.00 O ATOM 0 H TYR A 17 6.755 -0.227 2.792 1.00 0.00 H new ATOM 0 HA TYR A 17 4.824 -2.330 1.776 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.942 -0.265 3.988 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.392 -0.466 3.196 1.00 0.00 H new ATOM 0 HD1 TYR A 17 6.069 -2.251 5.065 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.071 -2.461 3.511 1.00 0.00 H new ATOM 0 HE1 TYR A 17 5.668 -4.316 6.376 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.669 -4.522 4.825 1.00 0.00 H new ATOM 0 HH TYR A 17 3.956 -5.668 7.242 1.00 0.00 H new ATOM 217 N VAL A 18 3.586 -0.760 0.250 1.00 0.00 N ATOM 218 CA VAL A 18 3.089 0.104 -0.866 1.00 0.00 C ATOM 219 C VAL A 18 1.567 0.268 -0.778 1.00 0.00 C ATOM 220 O VAL A 18 0.846 -0.674 -0.503 1.00 0.00 O ATOM 221 CB VAL A 18 3.482 -0.622 -2.163 1.00 0.00 C ATOM 222 CG1 VAL A 18 5.007 -0.650 -2.297 1.00 0.00 C ATOM 223 CG2 VAL A 18 2.947 -2.061 -2.149 1.00 0.00 C ATOM 0 H VAL A 18 3.077 -1.634 0.379 1.00 0.00 H new ATOM 0 HA VAL A 18 3.519 1.105 -0.823 1.00 0.00 H new ATOM 0 HB VAL A 18 3.049 -0.088 -3.009 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.282 -1.165 -3.217 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.389 0.371 -2.325 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.438 -1.175 -1.445 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.232 -2.564 -3.073 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.368 -2.598 -1.299 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.860 -2.044 -2.065 1.00 0.00 H new ATOM 233 N CYS A 19 1.075 1.459 -1.015 1.00 0.00 N ATOM 234 CA CYS A 19 -0.401 1.693 -0.954 1.00 0.00 C ATOM 235 C CYS A 19 -1.075 1.101 -2.198 1.00 0.00 C ATOM 236 O CYS A 19 -0.779 1.483 -3.315 1.00 0.00 O ATOM 237 CB CYS A 19 -0.566 3.216 -0.922 1.00 0.00 C ATOM 238 SG CYS A 19 -0.092 3.845 0.709 1.00 0.00 S ATOM 0 H CYS A 19 1.633 2.280 -1.248 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.861 1.221 -0.086 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.052 3.675 -1.694 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.600 3.484 -1.140 1.00 0.00 H new ATOM 243 N SER A 20 -1.971 0.164 -2.011 1.00 0.00 N ATOM 244 CA SER A 20 -2.657 -0.464 -3.182 1.00 0.00 C ATOM 245 C SER A 20 -3.809 0.418 -3.674 1.00 0.00 C ATOM 246 O SER A 20 -4.625 0.880 -2.899 1.00 0.00 O ATOM 247 CB SER A 20 -3.191 -1.805 -2.666 1.00 0.00 C ATOM 248 OG SER A 20 -4.140 -1.575 -1.631 1.00 0.00 O ATOM 0 H SER A 20 -2.257 -0.193 -1.099 1.00 0.00 H new ATOM 0 HA SER A 20 -1.979 -0.592 -4.026 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.654 -2.361 -3.481 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.369 -2.415 -2.291 1.00 0.00 H new ATOM 0 HG SER A 20 -3.679 -1.541 -0.767 1.00 0.00 H new ATOM 254 N ARG A 21 -3.885 0.642 -4.961 1.00 0.00 N ATOM 255 CA ARG A 21 -4.994 1.480 -5.517 1.00 0.00 C ATOM 256 C ARG A 21 -6.281 0.645 -5.647 1.00 0.00 C ATOM 257 O ARG A 21 -7.357 1.180 -5.839 1.00 0.00 O ATOM 258 CB ARG A 21 -4.505 1.952 -6.895 1.00 0.00 C ATOM 259 CG ARG A 21 -4.303 0.751 -7.830 1.00 0.00 C ATOM 260 CD ARG A 21 -4.164 1.241 -9.275 1.00 0.00 C ATOM 261 NE ARG A 21 -2.743 1.673 -9.406 1.00 0.00 N ATOM 262 CZ ARG A 21 -2.455 2.940 -9.541 1.00 0.00 C ATOM 263 NH1 ARG A 21 -1.894 3.591 -8.554 1.00 0.00 N ATOM 264 NH2 ARG A 21 -2.727 3.556 -10.663 1.00 0.00 N ATOM 0 H ARG A 21 -3.228 0.281 -5.652 1.00 0.00 H new ATOM 0 HA ARG A 21 -5.231 2.324 -4.869 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.229 2.641 -7.329 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.569 2.500 -6.788 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.412 0.195 -7.537 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.148 0.067 -7.747 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.402 0.448 -9.984 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.847 2.066 -9.479 1.00 0.00 H new ATOM 0 HE ARG A 21 -1.996 0.979 -9.390 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -1.682 3.109 -7.680 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -1.669 4.580 -8.658 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.164 3.047 -11.431 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -2.502 4.545 -10.769 1.00 0.00 H new ATOM 278 N THR A 22 -6.176 -0.662 -5.541 1.00 0.00 N ATOM 279 CA THR A 22 -7.386 -1.532 -5.656 1.00 0.00 C ATOM 280 C THR A 22 -8.009 -1.758 -4.272 1.00 0.00 C ATOM 281 O THR A 22 -9.200 -1.595 -4.089 1.00 0.00 O ATOM 282 CB THR A 22 -6.874 -2.857 -6.239 1.00 0.00 C ATOM 283 OG1 THR A 22 -6.182 -2.608 -7.458 1.00 0.00 O ATOM 284 CG2 THR A 22 -8.053 -3.796 -6.504 1.00 0.00 C ATOM 0 H THR A 22 -5.301 -1.161 -5.380 1.00 0.00 H new ATOM 0 HA THR A 22 -8.157 -1.084 -6.283 1.00 0.00 H new ATOM 0 HB THR A 22 -6.195 -3.323 -5.525 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.855 -3.455 -7.827 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.685 -4.735 -6.918 1.00 0.00 H new ATOM 0 HG22 THR A 22 -8.579 -3.993 -5.570 1.00 0.00 H new ATOM 0 HG23 THR A 22 -8.737 -3.330 -7.214 1.00 0.00 H new ATOM 292 N TRP A 23 -7.212 -2.132 -3.298 1.00 0.00 N ATOM 293 CA TRP A 23 -7.760 -2.370 -1.923 1.00 0.00 C ATOM 294 C TRP A 23 -7.669 -1.095 -1.071 1.00 0.00 C ATOM 295 O TRP A 23 -8.312 -0.988 -0.044 1.00 0.00 O ATOM 296 CB TRP A 23 -6.896 -3.476 -1.306 1.00 0.00 C ATOM 297 CG TRP A 23 -6.670 -4.587 -2.285 1.00 0.00 C ATOM 298 CD1 TRP A 23 -5.486 -5.211 -2.485 1.00 0.00 C ATOM 299 CD2 TRP A 23 -7.624 -5.217 -3.189 1.00 0.00 C ATOM 300 NE1 TRP A 23 -5.652 -6.181 -3.459 1.00 0.00 N ATOM 301 CE2 TRP A 23 -6.953 -6.223 -3.923 1.00 0.00 C ATOM 302 CE3 TRP A 23 -8.993 -5.014 -3.441 1.00 0.00 C ATOM 303 CZ2 TRP A 23 -7.616 -7.000 -4.873 1.00 0.00 C ATOM 304 CZ3 TRP A 23 -9.664 -5.794 -4.396 1.00 0.00 C ATOM 305 CH2 TRP A 23 -8.977 -6.785 -5.111 1.00 0.00 C ATOM 0 H TRP A 23 -6.208 -2.282 -3.395 1.00 0.00 H new ATOM 0 HA TRP A 23 -8.811 -2.654 -1.965 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -5.938 -3.062 -0.992 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.382 -3.867 -0.412 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.563 -4.989 -1.970 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.905 -6.790 -3.793 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -9.532 -4.253 -2.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.082 -7.762 -5.421 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -10.715 -5.630 -4.581 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.498 -7.382 -5.845 1.00 0.00 H new ATOM 316 N LYS A 24 -6.877 -0.132 -1.495 1.00 0.00 N ATOM 317 CA LYS A 24 -6.729 1.153 -0.734 1.00 0.00 C ATOM 318 C LYS A 24 -6.067 0.929 0.636 1.00 0.00 C ATOM 319 O LYS A 24 -6.320 1.658 1.577 1.00 0.00 O ATOM 320 CB LYS A 24 -8.150 1.715 -0.581 1.00 0.00 C ATOM 321 CG LYS A 24 -8.833 1.763 -1.954 1.00 0.00 C ATOM 322 CD LYS A 24 -9.839 2.914 -1.991 1.00 0.00 C ATOM 323 CE LYS A 24 -11.266 2.353 -1.958 1.00 0.00 C ATOM 324 NZ LYS A 24 -11.598 2.038 -3.378 1.00 0.00 N ATOM 0 H LYS A 24 -6.320 -0.185 -2.348 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.079 1.850 -1.263 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -8.727 1.092 0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.112 2.714 -0.147 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.087 1.895 -2.737 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.340 0.818 -2.152 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.679 3.577 -1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.692 3.509 -2.892 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.324 1.462 -1.333 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.965 3.079 -1.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.561 1.650 -3.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.543 2.906 -3.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.922 1.339 -3.746 1.00 0.00 H new ATOM 338 N TRP A 25 -5.196 -0.049 0.749 1.00 0.00 N ATOM 339 CA TRP A 25 -4.492 -0.285 2.048 1.00 0.00 C ATOM 340 C TRP A 25 -3.015 -0.620 1.774 1.00 0.00 C ATOM 341 O TRP A 25 -2.662 -1.080 0.704 1.00 0.00 O ATOM 342 CB TRP A 25 -5.267 -1.428 2.758 1.00 0.00 C ATOM 343 CG TRP A 25 -4.648 -2.782 2.534 1.00 0.00 C ATOM 344 CD1 TRP A 25 -3.376 -3.125 2.833 1.00 0.00 C ATOM 345 CD2 TRP A 25 -5.277 -3.991 2.015 1.00 0.00 C ATOM 346 NE1 TRP A 25 -3.171 -4.446 2.489 1.00 0.00 N ATOM 347 CE2 TRP A 25 -4.315 -5.027 1.988 1.00 0.00 C ATOM 348 CE3 TRP A 25 -6.571 -4.281 1.556 1.00 0.00 C ATOM 349 CZ2 TRP A 25 -4.626 -6.305 1.524 1.00 0.00 C ATOM 350 CZ3 TRP A 25 -6.889 -5.567 1.090 1.00 0.00 C ATOM 351 CH2 TRP A 25 -5.918 -6.576 1.073 1.00 0.00 C ATOM 0 H TRP A 25 -4.944 -0.692 -0.002 1.00 0.00 H new ATOM 0 HA TRP A 25 -4.481 0.591 2.696 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -5.305 -1.224 3.828 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -6.296 -1.440 2.399 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -2.637 -2.470 3.271 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -2.281 -4.933 2.593 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -7.327 -3.510 1.561 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -3.873 -7.079 1.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -7.889 -5.779 0.742 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -6.169 -7.562 0.711 1.00 0.00 H new ATOM 362 N CYS A 26 -2.150 -0.372 2.729 1.00 0.00 N ATOM 363 CA CYS A 26 -0.691 -0.652 2.527 1.00 0.00 C ATOM 364 C CYS A 26 -0.424 -2.160 2.483 1.00 0.00 C ATOM 365 O CYS A 26 -0.562 -2.852 3.471 1.00 0.00 O ATOM 366 CB CYS A 26 0.009 -0.031 3.734 1.00 0.00 C ATOM 367 SG CYS A 26 0.042 1.768 3.561 1.00 0.00 S ATOM 0 H CYS A 26 -2.392 0.013 3.642 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.333 -0.240 1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.512 -0.308 4.651 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.025 -0.417 3.815 1.00 0.00 H new ATOM 372 N VAL A 27 -0.035 -2.669 1.346 1.00 0.00 N ATOM 373 CA VAL A 27 0.248 -4.134 1.235 1.00 0.00 C ATOM 374 C VAL A 27 1.758 -4.361 1.089 1.00 0.00 C ATOM 375 O VAL A 27 2.511 -3.436 0.849 1.00 0.00 O ATOM 376 CB VAL A 27 -0.494 -4.623 -0.022 1.00 0.00 C ATOM 377 CG1 VAL A 27 -0.888 -6.092 0.158 1.00 0.00 C ATOM 378 CG2 VAL A 27 -1.764 -3.793 -0.257 1.00 0.00 C ATOM 0 H VAL A 27 0.100 -2.136 0.487 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.083 -4.677 2.120 1.00 0.00 H new ATOM 0 HB VAL A 27 0.168 -4.512 -0.881 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.414 -6.439 -0.732 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.009 -6.693 0.308 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.540 -6.190 1.026 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.274 -4.154 -1.150 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.426 -3.889 0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.494 -2.745 -0.392 1.00 0.00 H new ATOM 388 N LEU A 28 2.204 -5.585 1.231 1.00 0.00 N ATOM 389 CA LEU A 28 3.666 -5.872 1.097 1.00 0.00 C ATOM 390 C LEU A 28 4.102 -5.725 -0.366 1.00 0.00 C ATOM 391 O LEU A 28 3.385 -6.098 -1.276 1.00 0.00 O ATOM 392 CB LEU A 28 3.837 -7.320 1.569 1.00 0.00 C ATOM 393 CG LEU A 28 5.327 -7.638 1.729 1.00 0.00 C ATOM 394 CD1 LEU A 28 5.708 -7.585 3.211 1.00 0.00 C ATOM 395 CD2 LEU A 28 5.611 -9.038 1.177 1.00 0.00 C ATOM 0 H LEU A 28 1.620 -6.396 1.434 1.00 0.00 H new ATOM 0 HA LEU A 28 4.276 -5.183 1.681 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.320 -7.467 2.517 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.385 -8.003 0.850 1.00 0.00 H new ATOM 0 HG LEU A 28 5.915 -6.903 1.179 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.768 -7.812 3.322 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.507 -6.588 3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.120 -8.318 3.764 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.671 -9.266 1.290 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.022 -9.772 1.726 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.343 -9.074 0.121 1.00 0.00 H new ATOM 407 N ALA A 29 5.274 -5.183 -0.595 1.00 0.00 N ATOM 408 CA ALA A 29 5.764 -5.008 -1.999 1.00 0.00 C ATOM 409 C ALA A 29 6.003 -6.374 -2.655 1.00 0.00 C ATOM 410 O ALA A 29 6.643 -7.241 -2.088 1.00 0.00 O ATOM 411 CB ALA A 29 7.080 -4.235 -1.874 1.00 0.00 C ATOM 0 H ALA A 29 5.912 -4.854 0.129 1.00 0.00 H new ATOM 0 HA ALA A 29 5.041 -4.480 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.500 -4.069 -2.866 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.894 -3.275 -1.393 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.785 -4.811 -1.274 1.00 0.00 H new ATOM 417 N GLY A 30 5.489 -6.568 -3.844 1.00 0.00 N ATOM 418 CA GLY A 30 5.676 -7.873 -4.547 1.00 0.00 C ATOM 419 C GLY A 30 4.594 -8.045 -5.623 1.00 0.00 C ATOM 420 O GLY A 30 3.831 -7.133 -5.882 1.00 0.00 O ATOM 0 H GLY A 30 4.946 -5.875 -4.359 1.00 0.00 H new ATOM 0 HA2 GLY A 30 6.665 -7.912 -5.004 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.623 -8.693 -3.831 1.00 0.00 H new