USER MOD reduce.3.24.130724 H: found=0, std=0, add=137, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 139 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 5 SER OG : rot 66:sc= 0.0629 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.298 X(o=0.3,f=-0.14) USER MOD Single : A 12 HIS : no HD1:sc= -3.05! C(o=-3.1!,f=-3.3!) USER MOD Single : A 15 SER OG : rot 179:sc= 0.683 USER MOD Single : A 17 LYS NZ :NH3+ 167:sc=-0.00664 (180deg=-0.136) USER MOD Single : A 21 SER OG : rot -33:sc= 0.298 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 -0.917 5.370 0.585 1.00 0.00 N ATOM 11 CA CYS A 2 -1.270 4.905 -0.757 1.00 0.00 C ATOM 12 C CYS A 2 -2.612 4.156 -0.706 1.00 0.00 C ATOM 13 O CYS A 2 -3.562 4.636 -1.322 1.00 0.00 O ATOM 14 CB CYS A 2 -0.131 3.982 -1.291 1.00 0.00 C ATOM 15 SG CYS A 2 -0.639 3.123 -2.805 1.00 0.00 S ATOM 0 HA CYS A 2 -1.380 5.752 -1.434 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.760 4.577 -1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.137 3.251 -0.528 1.00 0.00 H new ATOM 20 N CYS A 3 -2.761 3.057 0.058 1.00 0.00 N ATOM 21 CA CYS A 3 -4.069 2.540 0.417 1.00 0.00 C ATOM 22 C CYS A 3 -4.700 3.404 1.515 1.00 0.00 C ATOM 23 O CYS A 3 -5.775 3.070 2.008 1.00 0.00 O ATOM 24 CB CYS A 3 -3.900 1.100 0.897 1.00 0.00 C ATOM 25 SG CYS A 3 -3.825 -0.075 -0.470 1.00 0.00 S ATOM 0 H CYS A 3 -1.981 2.518 0.433 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.732 2.566 -0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.989 1.022 1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.731 0.838 1.553 1.00 0.00 H new ATOM 30 N GLY A 4 -4.053 4.522 1.884 1.00 0.00 N ATOM 31 CA GLY A 4 -4.544 5.470 2.880 1.00 0.00 C ATOM 32 C GLY A 4 -5.997 5.897 2.691 1.00 0.00 C ATOM 33 O GLY A 4 -6.691 6.217 3.654 1.00 0.00 O ATOM 0 H GLY A 4 -3.154 4.792 1.485 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -4.436 5.026 3.869 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.913 6.358 2.859 1.00 0.00 H new ATOM 37 N SER A 5 -6.425 5.895 1.435 1.00 0.00 N ATOM 38 CA SER A 5 -7.753 6.290 0.979 1.00 0.00 C ATOM 39 C SER A 5 -8.437 5.163 0.188 1.00 0.00 C ATOM 40 O SER A 5 -9.170 5.450 -0.757 1.00 0.00 O ATOM 41 CB SER A 5 -7.593 7.556 0.123 1.00 0.00 C ATOM 42 OG SER A 5 -6.740 7.311 -0.979 1.00 0.00 O ATOM 0 H SER A 5 -5.823 5.602 0.665 1.00 0.00 H new ATOM 0 HA SER A 5 -8.396 6.493 1.835 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.569 7.886 -0.233 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.186 8.363 0.732 1.00 0.00 H new ATOM 0 HG SER A 5 -7.165 6.669 -1.586 1.00 0.00 H new ATOM 48 N TYR A 6 -8.226 3.892 0.566 1.00 0.00 N ATOM 49 CA TYR A 6 -8.858 2.746 -0.091 1.00 0.00 C ATOM 50 C TYR A 6 -9.201 1.668 0.949 1.00 0.00 C ATOM 51 O TYR A 6 -8.399 1.435 1.853 1.00 0.00 O ATOM 52 CB TYR A 6 -7.908 2.148 -1.135 1.00 0.00 C ATOM 53 CG TYR A 6 -7.679 3.064 -2.322 1.00 0.00 C ATOM 54 CD1 TYR A 6 -6.669 4.042 -2.279 1.00 0.00 C ATOM 55 CD2 TYR A 6 -8.494 2.953 -3.464 1.00 0.00 C ATOM 56 CE1 TYR A 6 -6.470 4.903 -3.371 1.00 0.00 C ATOM 57 CE2 TYR A 6 -8.300 3.818 -4.554 1.00 0.00 C ATOM 58 CZ TYR A 6 -7.290 4.794 -4.508 1.00 0.00 C ATOM 59 OH TYR A 6 -7.108 5.635 -5.567 1.00 0.00 O ATOM 0 H TYR A 6 -7.611 3.634 1.337 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.770 3.086 -0.581 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.950 1.928 -0.663 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -8.315 1.200 -1.488 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.044 4.131 -1.403 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -9.269 2.202 -3.503 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.688 5.648 -3.337 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -8.928 3.733 -5.428 1.00 0.00 H new ATOM 0 HH TYR A 6 -7.758 5.423 -6.269 1.00 0.00 H new ATOM 69 N PRO A 7 -10.361 0.990 0.832 1.00 0.00 N ATOM 70 CA PRO A 7 -10.754 -0.110 1.710 1.00 0.00 C ATOM 71 C PRO A 7 -9.709 -1.232 1.756 1.00 0.00 C ATOM 72 O PRO A 7 -9.284 -1.727 0.714 1.00 0.00 O ATOM 73 CB PRO A 7 -12.077 -0.647 1.163 1.00 0.00 C ATOM 74 CG PRO A 7 -12.667 0.539 0.414 1.00 0.00 C ATOM 75 CD PRO A 7 -11.440 1.282 -0.102 1.00 0.00 C ATOM 0 HA PRO A 7 -10.848 0.254 2.733 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -11.920 -1.500 0.502 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -12.735 -0.982 1.965 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -13.313 0.217 -0.402 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -13.270 1.167 1.069 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -11.182 0.954 -1.109 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -11.629 2.354 -0.155 1.00 0.00 H new ATOM 83 N ASN A 8 -9.340 -1.653 2.972 1.00 0.00 N ATOM 84 CA ASN A 8 -8.455 -2.774 3.264 1.00 0.00 C ATOM 85 C ASN A 8 -9.149 -4.124 3.006 1.00 0.00 C ATOM 86 O ASN A 8 -9.202 -4.976 3.891 1.00 0.00 O ATOM 87 CB ASN A 8 -8.003 -2.652 4.730 1.00 0.00 C ATOM 88 CG ASN A 8 -6.790 -3.546 4.976 1.00 0.00 C ATOM 89 OD1 ASN A 8 -6.890 -4.626 5.551 1.00 0.00 O ATOM 90 ND2 ASN A 8 -5.632 -3.092 4.500 1.00 0.00 N ATOM 0 H ASN A 8 -9.671 -1.193 3.820 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.590 -2.742 2.602 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -7.754 -1.616 4.958 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.817 -2.938 5.396 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -4.784 -3.648 4.607 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.594 -2.188 4.028 1.00 0.00 H new ATOM 97 N ALA A 9 -9.628 -4.360 1.776 1.00 0.00 N ATOM 98 CA ALA A 9 -9.924 -5.708 1.299 1.00 0.00 C ATOM 99 C ALA A 9 -8.686 -6.594 1.448 1.00 0.00 C ATOM 100 O ALA A 9 -8.700 -7.615 2.132 1.00 0.00 O ATOM 101 CB ALA A 9 -10.384 -5.631 -0.161 1.00 0.00 C ATOM 0 H ALA A 9 -9.818 -3.626 1.094 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.724 -6.151 1.893 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -10.607 -6.634 -0.525 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -11.279 -5.013 -0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -9.593 -5.192 -0.769 1.00 0.00 H new ATOM 107 N ALA A 10 -7.611 -6.130 0.823 1.00 0.00 N ATOM 108 CA ALA A 10 -6.238 -6.583 0.980 1.00 0.00 C ATOM 109 C ALA A 10 -5.325 -5.424 0.569 1.00 0.00 C ATOM 110 O ALA A 10 -4.483 -5.566 -0.316 1.00 0.00 O ATOM 111 CB ALA A 10 -6.006 -7.829 0.118 1.00 0.00 C ATOM 0 H ALA A 10 -7.683 -5.372 0.144 1.00 0.00 H new ATOM 0 HA ALA A 10 -6.022 -6.863 2.011 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.977 -8.167 0.237 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -6.686 -8.621 0.432 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -6.190 -7.587 -0.929 1.00 0.00 H new ATOM 117 N CYS A 11 -5.546 -4.257 1.188 1.00 0.00 N ATOM 118 CA CYS A 11 -5.025 -2.975 0.729 1.00 0.00 C ATOM 119 C CYS A 11 -4.283 -2.304 1.877 1.00 0.00 C ATOM 120 O CYS A 11 -4.764 -1.371 2.516 1.00 0.00 O ATOM 121 CB CYS A 11 -6.201 -2.124 0.223 1.00 0.00 C ATOM 122 SG CYS A 11 -5.676 -0.818 -0.917 1.00 0.00 S ATOM 0 H CYS A 11 -6.104 -4.183 2.039 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.320 -3.103 -0.092 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.923 -2.769 -0.277 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -6.712 -1.674 1.074 1.00 0.00 H new ATOM 127 N HIS A 12 -3.071 -2.800 2.107 1.00 0.00 N ATOM 128 CA HIS A 12 -2.072 -2.212 2.987 1.00 0.00 C ATOM 129 C HIS A 12 -1.181 -1.314 2.115 1.00 0.00 C ATOM 130 O HIS A 12 -1.190 -1.457 0.891 1.00 0.00 O ATOM 131 CB HIS A 12 -1.308 -3.384 3.646 1.00 0.00 C ATOM 132 CG HIS A 12 -0.677 -3.160 5.014 1.00 0.00 C ATOM 133 ND1 HIS A 12 0.715 -3.223 5.121 1.00 0.00 N ATOM 134 CD2 HIS A 12 -1.192 -2.884 6.270 1.00 0.00 C ATOM 135 CE1 HIS A 12 0.987 -2.985 6.404 1.00 0.00 C ATOM 136 NE2 HIS A 12 -0.119 -2.775 7.132 1.00 0.00 N ATOM 0 H HIS A 12 -2.746 -3.660 1.665 1.00 0.00 H new ATOM 0 HA HIS A 12 -2.486 -1.595 3.784 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.998 -4.223 3.732 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.517 -3.691 2.962 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -2.235 -2.775 6.526 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.987 -2.964 6.812 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.160 -2.573 8.131 1.00 0.00 H new ATOM 144 N PRO A 13 -0.417 -0.392 2.715 1.00 0.00 N ATOM 145 CA PRO A 13 0.627 0.427 2.118 1.00 0.00 C ATOM 146 C PRO A 13 1.816 -0.441 1.628 1.00 0.00 C ATOM 147 O PRO A 13 2.961 -0.158 1.978 1.00 0.00 O ATOM 148 CB PRO A 13 0.983 1.349 3.281 1.00 0.00 C ATOM 149 CG PRO A 13 0.814 0.557 4.532 1.00 0.00 C ATOM 150 CD PRO A 13 -0.521 -0.021 4.111 1.00 0.00 C ATOM 0 HA PRO A 13 0.331 0.970 1.220 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.008 1.709 3.188 1.00 0.00 H new ATOM 0 HB3 PRO A 13 0.336 2.226 3.290 1.00 0.00 H new ATOM 0 HG2 PRO A 13 1.590 -0.192 4.690 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.768 1.163 5.437 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -0.772 -0.889 4.720 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -1.317 0.710 4.255 1.00 0.00 H new ATOM 158 N CYS A 14 1.555 -1.550 0.907 1.00 0.00 N ATOM 159 CA CYS A 14 2.516 -2.656 0.730 1.00 0.00 C ATOM 160 C CYS A 14 2.008 -3.526 -0.420 1.00 0.00 C ATOM 161 O CYS A 14 2.737 -3.767 -1.380 1.00 0.00 O ATOM 162 CB CYS A 14 2.656 -3.402 2.051 1.00 0.00 C ATOM 163 SG CYS A 14 3.733 -4.825 1.924 1.00 0.00 S ATOM 0 H CYS A 14 0.667 -1.704 0.429 1.00 0.00 H new ATOM 0 HA CYS A 14 3.515 -2.309 0.467 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.045 -2.722 2.809 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.671 -3.725 2.388 1.00 0.00 H new ATOM 168 N SER A 15 0.727 -3.922 -0.357 1.00 0.00 N ATOM 169 CA SER A 15 -0.018 -4.485 -1.474 1.00 0.00 C ATOM 170 C SER A 15 -0.033 -3.531 -2.682 1.00 0.00 C ATOM 171 O SER A 15 -0.160 -4.004 -3.811 1.00 0.00 O ATOM 172 CB SER A 15 -1.451 -4.755 -0.997 1.00 0.00 C ATOM 173 OG SER A 15 -2.193 -5.405 -2.006 1.00 0.00 O ATOM 0 H SER A 15 0.174 -3.854 0.498 1.00 0.00 H new ATOM 0 HA SER A 15 0.462 -5.408 -1.800 1.00 0.00 H new ATOM 0 HB2 SER A 15 -1.431 -5.371 -0.098 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.935 -3.816 -0.730 1.00 0.00 H new ATOM 0 HG SER A 15 -3.100 -5.585 -1.681 1.00 0.00 H new ATOM 179 N CYS A 16 0.124 -2.210 -2.474 1.00 0.00 N ATOM 180 CA CYS A 16 0.301 -1.262 -3.581 1.00 0.00 C ATOM 181 C CYS A 16 1.477 -1.693 -4.467 1.00 0.00 C ATOM 182 O CYS A 16 2.395 -2.387 -4.035 1.00 0.00 O ATOM 183 CB CYS A 16 0.578 0.167 -3.087 1.00 0.00 C ATOM 184 SG CYS A 16 -0.879 1.096 -2.550 1.00 0.00 S ATOM 0 H CYS A 16 0.131 -1.779 -1.549 1.00 0.00 H new ATOM 0 HA CYS A 16 -0.633 -1.265 -4.144 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.283 0.117 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.068 0.722 -3.887 1.00 0.00 H new ATOM 189 N LYS A 17 1.430 -1.263 -5.731 1.00 0.00 N ATOM 190 CA LYS A 17 2.363 -1.665 -6.764 1.00 0.00 C ATOM 191 C LYS A 17 3.733 -1.035 -6.498 1.00 0.00 C ATOM 192 O LYS A 17 4.723 -1.757 -6.394 1.00 0.00 O ATOM 193 CB LYS A 17 1.797 -1.240 -8.121 1.00 0.00 C ATOM 194 CG LYS A 17 0.513 -2.019 -8.451 1.00 0.00 C ATOM 195 CD LYS A 17 -0.111 -1.558 -9.779 1.00 0.00 C ATOM 196 CE LYS A 17 0.694 -1.994 -11.013 1.00 0.00 C ATOM 197 NZ LYS A 17 0.697 -3.460 -11.173 1.00 0.00 N ATOM 0 H LYS A 17 0.721 -0.610 -6.063 1.00 0.00 H new ATOM 0 HA LYS A 17 2.496 -2.747 -6.764 1.00 0.00 H new ATOM 0 HB2 LYS A 17 1.586 -0.171 -8.112 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.541 -1.412 -8.899 1.00 0.00 H new ATOM 0 HG2 LYS A 17 0.738 -3.084 -8.506 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.209 -1.887 -7.645 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.123 -1.956 -9.855 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.196 -0.471 -9.775 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.271 -1.532 -11.905 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.720 -1.636 -10.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.053 -3.705 -12.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.311 -3.887 -10.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.271 -3.823 -11.063 1.00 0.00 H new ATOM 211 N ASP A 18 3.781 0.297 -6.357 1.00 0.00 N ATOM 212 CA ASP A 18 4.946 1.038 -5.895 1.00 0.00 C ATOM 213 C ASP A 18 4.590 1.632 -4.536 1.00 0.00 C ATOM 214 O ASP A 18 3.989 2.702 -4.458 1.00 0.00 O ATOM 215 CB ASP A 18 5.311 2.119 -6.921 1.00 0.00 C ATOM 216 CG ASP A 18 6.479 2.971 -6.427 1.00 0.00 C ATOM 217 OD1 ASP A 18 6.329 4.182 -6.284 1.00 0.00 O ATOM 218 OD2 ASP A 18 7.629 2.298 -6.135 1.00 0.00 O ATOM 0 H ASP A 18 2.985 0.898 -6.569 1.00 0.00 H new ATOM 0 HA ASP A 18 5.820 0.395 -5.791 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.573 1.651 -7.870 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.446 2.755 -7.108 1.00 0.00 H new ATOM 224 N ARG A 19 4.717 0.797 -3.503 1.00 0.00 N ATOM 225 CA ARG A 19 4.126 1.018 -2.196 1.00 0.00 C ATOM 226 C ARG A 19 4.948 1.987 -1.338 1.00 0.00 C ATOM 227 O ARG A 19 6.124 2.222 -1.612 1.00 0.00 O ATOM 228 CB ARG A 19 3.994 -0.356 -1.515 1.00 0.00 C ATOM 229 CG ARG A 19 5.295 -1.119 -1.123 1.00 0.00 C ATOM 230 CD ARG A 19 6.517 -1.014 -2.048 1.00 0.00 C ATOM 231 NE ARG A 19 6.455 -1.845 -3.270 1.00 0.00 N ATOM 232 CZ ARG A 19 7.398 -1.811 -4.228 1.00 0.00 C ATOM 233 NH1 ARG A 19 8.479 -1.028 -4.101 1.00 0.00 N ATOM 234 NH2 ARG A 19 7.257 -2.568 -5.323 1.00 0.00 N ATOM 0 H ARG A 19 5.249 -0.072 -3.561 1.00 0.00 H new ATOM 0 HA ARG A 19 3.149 1.488 -2.312 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.403 -0.222 -0.609 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.418 -1.001 -2.179 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.597 -0.772 -0.135 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.043 -2.175 -1.026 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.641 0.028 -2.342 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.406 -1.294 -1.482 1.00 0.00 H new ATOM 0 HE ARG A 19 5.660 -2.473 -3.392 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.594 -0.448 -3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.186 -1.012 -4.836 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.438 -3.166 -5.427 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.969 -2.546 -6.053 1.00 0.00 H new ATOM 263 N SER A 21 7.362 3.089 1.490 1.00 0.00 N ATOM 264 CA SER A 21 8.653 2.452 1.644 1.00 0.00 C ATOM 265 C SER A 21 8.750 1.571 2.880 1.00 0.00 C ATOM 266 O SER A 21 9.634 0.721 2.931 1.00 0.00 O ATOM 267 CB SER A 21 9.717 3.513 1.790 1.00 0.00 C ATOM 268 OG SER A 21 9.338 4.520 2.708 1.00 0.00 O ATOM 0 HA SER A 21 8.789 1.831 0.759 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.647 3.051 2.122 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.915 3.964 0.818 1.00 0.00 H new ATOM 0 HG SER A 21 8.368 4.653 2.665 1.00 0.00 H new ATOM 274 N TYR A 22 7.907 1.802 3.890 1.00 0.00 N ATOM 275 CA TYR A 22 7.961 1.056 5.130 1.00 0.00 C ATOM 276 C TYR A 22 7.895 -0.451 4.889 1.00 0.00 C ATOM 277 O TYR A 22 8.518 -1.198 5.641 1.00 0.00 O ATOM 278 CB TYR A 22 6.826 1.490 6.072 1.00 0.00 C ATOM 279 CG TYR A 22 5.784 2.489 5.593 1.00 0.00 C ATOM 280 CD1 TYR A 22 6.154 3.835 5.405 1.00 0.00 C ATOM 281 CD2 TYR A 22 4.432 2.116 5.465 1.00 0.00 C ATOM 282 CE1 TYR A 22 5.173 4.814 5.178 1.00 0.00 C ATOM 283 CE2 TYR A 22 3.447 3.105 5.298 1.00 0.00 C ATOM 284 CZ TYR A 22 3.816 4.453 5.152 1.00 0.00 C ATOM 285 OH TYR A 22 2.857 5.407 4.971 1.00 0.00 O ATOM 0 H TYR A 22 7.174 2.511 3.862 1.00 0.00 H new ATOM 0 HA TYR A 22 8.919 1.277 5.600 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.295 0.588 6.378 1.00 0.00 H new ATOM 0 HB3 TYR A 22 7.288 1.907 6.967 1.00 0.00 H new ATOM 0 HD1 TYR A 22 7.197 4.115 5.436 1.00 0.00 H new ATOM 0 HD2 TYR A 22 4.153 1.073 5.495 1.00 0.00 H new ATOM 0 HE1 TYR A 22 5.462 5.843 5.024 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.403 2.828 5.282 1.00 0.00 H new ATOM 0 HH TYR A 22 1.972 4.986 4.978 1.00 0.00 H new ATOM 295 N CYS A 23 7.176 -0.900 3.852 1.00 0.00 N ATOM 296 CA CYS A 23 7.072 -2.364 3.649 1.00 0.00 C ATOM 297 C CYS A 23 8.261 -2.884 2.803 1.00 0.00 C ATOM 298 O CYS A 23 8.351 -4.067 2.481 1.00 0.00 O ATOM 299 CB CYS A 23 5.686 -2.695 3.057 1.00 0.00 C ATOM 300 SG CYS A 23 5.599 -4.073 1.877 1.00 0.00 S ATOM 0 H CYS A 23 6.683 -0.319 3.174 1.00 0.00 H new ATOM 0 HA CYS A 23 7.145 -2.890 4.601 1.00 0.00 H new ATOM 0 HB2 CYS A 23 5.009 -2.913 3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.307 -1.801 2.562 1.00 0.00 H new ATOM 305 N GLY A 24 9.260 -2.039 2.562 1.00 0.00 N ATOM 306 CA GLY A 24 10.527 -2.378 1.932 1.00 0.00 C ATOM 307 C GLY A 24 11.649 -1.594 2.607 1.00 0.00 C ATOM 308 O GLY A 24 12.490 -1.005 1.931 1.00 0.00 O ATOM 0 H GLY A 24 9.202 -1.052 2.814 1.00 0.00 H new ATOM 0 HA2 GLY A 24 10.714 -3.449 2.016 1.00 0.00 H new ATOM 0 HA3 GLY A 24 10.492 -2.143 0.868 1.00 0.00 H new ATOM 312 N GLN A 25 11.639 -1.585 3.946 1.00 0.00 N ATOM 313 CA GLN A 25 12.594 -0.848 4.773 1.00 0.00 C ATOM 314 C GLN A 25 12.293 -1.263 6.215 1.00 0.00 C ATOM 315 O GLN A 25 11.646 -0.539 6.968 1.00 0.00 O ATOM 316 CB GLN A 25 12.441 0.701 4.570 1.00 0.00 C ATOM 317 CG GLN A 25 13.479 1.461 5.408 1.00 0.00 C ATOM 318 CD GLN A 25 13.348 2.965 5.184 1.00 0.00 C ATOM 319 OE1 GLN A 25 14.211 3.583 4.566 1.00 0.00 O ATOM 320 NE2 GLN A 25 12.265 3.561 5.687 1.00 0.00 N ATOM 0 H GLN A 25 10.951 -2.102 4.493 1.00 0.00 H new ATOM 0 HA GLN A 25 13.625 -1.078 4.504 1.00 0.00 H new ATOM 0 HB2 GLN A 25 12.565 0.949 3.516 1.00 0.00 H new ATOM 0 HB3 GLN A 25 11.436 1.013 4.855 1.00 0.00 H new ATOM 0 HG2 GLN A 25 13.341 1.231 6.465 1.00 0.00 H new ATOM 0 HG3 GLN A 25 14.483 1.133 5.139 1.00 0.00 H new ATOM 0 HE21 GLN A 25 11.570 3.013 6.194 1.00 0.00 H new ATOM 0 HE22 GLN A 25 12.132 4.565 5.564 1.00 0.00 H new