USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 242 hydrogens (2 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 ALA N :NH3+ -125:sc= -0.67 (180deg=-2.7!) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00368 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc=-0.000795 X(o=-0.0008,f=0) USER MOD Single : A 30 ASN : amide:sc= -1.95! X(o=-1.9!,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 25.224 -3.705 -7.435 1.00 0.00 N ATOM 2 CA ALA A 1 25.177 -3.527 -5.956 1.00 0.00 C ATOM 3 C ALA A 1 25.227 -2.027 -5.612 1.00 0.00 C ATOM 4 O ALA A 1 26.224 -1.561 -5.097 1.00 0.00 O ATOM 5 CB ALA A 1 26.381 -4.232 -5.325 1.00 0.00 C ATOM 0 H1 ALA A 1 24.407 -4.271 -7.743 1.00 0.00 H new ATOM 0 H2 ALA A 1 25.195 -2.774 -7.898 1.00 0.00 H new ATOM 0 H3 ALA A 1 26.103 -4.195 -7.698 1.00 0.00 H new ATOM 0 HA ALA A 1 24.253 -3.956 -5.568 1.00 0.00 H new ATOM 0 HB1 ALA A 1 26.351 -4.105 -4.243 1.00 0.00 H new ATOM 0 HB2 ALA A 1 26.348 -5.294 -5.566 1.00 0.00 H new ATOM 0 HB3 ALA A 1 27.302 -3.799 -5.716 1.00 0.00 H new ATOM 13 N PRO A 2 24.160 -1.299 -5.902 1.00 0.00 N ATOM 14 CA PRO A 2 24.123 0.148 -5.609 1.00 0.00 C ATOM 15 C PRO A 2 24.202 0.370 -4.087 1.00 0.00 C ATOM 16 O PRO A 2 24.151 1.487 -3.611 1.00 0.00 O ATOM 17 CB PRO A 2 22.772 0.647 -6.202 1.00 0.00 C ATOM 18 CG PRO A 2 22.044 -0.597 -6.812 1.00 0.00 C ATOM 19 CD PRO A 2 22.931 -1.840 -6.533 1.00 0.00 C ATOM 0 HA PRO A 2 24.961 0.694 -6.042 1.00 0.00 H new ATOM 0 HB2 PRO A 2 22.160 1.109 -5.428 1.00 0.00 H new ATOM 0 HB3 PRO A 2 22.944 1.405 -6.967 1.00 0.00 H new ATOM 0 HG2 PRO A 2 21.058 -0.722 -6.365 1.00 0.00 H new ATOM 0 HG3 PRO A 2 21.894 -0.466 -7.884 1.00 0.00 H new ATOM 0 HD2 PRO A 2 22.426 -2.545 -5.873 1.00 0.00 H new ATOM 0 HD3 PRO A 2 23.163 -2.375 -7.454 1.00 0.00 H new ATOM 27 N GLY A 3 24.326 -0.686 -3.327 1.00 0.00 N ATOM 28 CA GLY A 3 24.409 -0.540 -1.843 1.00 0.00 C ATOM 29 C GLY A 3 23.021 -0.230 -1.280 1.00 0.00 C ATOM 30 O GLY A 3 22.769 -0.389 -0.103 1.00 0.00 O ATOM 0 H GLY A 3 24.374 -1.645 -3.670 1.00 0.00 H new ATOM 0 HA2 GLY A 3 24.797 -1.457 -1.398 1.00 0.00 H new ATOM 0 HA3 GLY A 3 25.104 0.259 -1.584 1.00 0.00 H new ATOM 34 N ALA A 4 22.115 0.209 -2.113 1.00 0.00 N ATOM 35 CA ALA A 4 20.745 0.526 -1.619 1.00 0.00 C ATOM 36 C ALA A 4 20.077 -0.765 -1.121 1.00 0.00 C ATOM 37 O ALA A 4 20.447 -1.299 -0.095 1.00 0.00 O ATOM 38 CB ALA A 4 19.928 1.153 -2.755 1.00 0.00 C ATOM 0 H ALA A 4 22.264 0.361 -3.110 1.00 0.00 H new ATOM 0 HA ALA A 4 20.798 1.236 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 4 18.925 1.386 -2.396 1.00 0.00 H new ATOM 0 HB2 ALA A 4 20.415 2.068 -3.091 1.00 0.00 H new ATOM 0 HB3 ALA A 4 19.862 0.451 -3.586 1.00 0.00 H new ATOM 44 N LEU A 5 19.103 -1.275 -1.831 1.00 0.00 N ATOM 45 CA LEU A 5 18.431 -2.532 -1.384 1.00 0.00 C ATOM 46 C LEU A 5 17.951 -2.378 0.075 1.00 0.00 C ATOM 47 O LEU A 5 18.501 -3.004 0.959 1.00 0.00 O ATOM 48 CB LEU A 5 19.425 -3.703 -1.479 1.00 0.00 C ATOM 49 CG LEU A 5 20.154 -3.679 -2.832 1.00 0.00 C ATOM 50 CD1 LEU A 5 21.101 -4.884 -2.908 1.00 0.00 C ATOM 51 CD2 LEU A 5 19.138 -3.744 -3.991 1.00 0.00 C ATOM 0 H LEU A 5 18.745 -0.876 -2.699 1.00 0.00 H new ATOM 0 HA LEU A 5 17.571 -2.730 -2.024 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.150 -3.640 -0.667 1.00 0.00 H new ATOM 0 HB3 LEU A 5 18.895 -4.648 -1.361 1.00 0.00 H new ATOM 0 HG LEU A 5 20.721 -2.752 -2.919 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.623 -4.876 -3.865 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.827 -4.828 -2.097 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.526 -5.805 -2.816 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.670 -3.726 -4.942 1.00 0.00 H new ATOM 0 HD22 LEU A 5 18.559 -4.664 -3.916 1.00 0.00 H new ATOM 0 HD23 LEU A 5 18.466 -2.887 -3.935 1.00 0.00 H new ATOM 63 N PRO A 6 16.944 -1.551 0.301 1.00 0.00 N ATOM 64 CA PRO A 6 16.426 -1.340 1.667 1.00 0.00 C ATOM 65 C PRO A 6 15.983 -2.686 2.266 1.00 0.00 C ATOM 66 O PRO A 6 15.899 -3.684 1.579 1.00 0.00 O ATOM 67 CB PRO A 6 15.239 -0.347 1.500 1.00 0.00 C ATOM 68 CG PRO A 6 15.249 0.131 0.012 1.00 0.00 C ATOM 69 CD PRO A 6 16.251 -0.773 -0.755 1.00 0.00 C ATOM 0 HA PRO A 6 17.171 -0.935 2.352 1.00 0.00 H new ATOM 0 HB2 PRO A 6 14.293 -0.832 1.743 1.00 0.00 H new ATOM 0 HB3 PRO A 6 15.346 0.500 2.178 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.252 0.055 -0.423 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.547 1.177 -0.054 1.00 0.00 H new ATOM 0 HD2 PRO A 6 15.735 -1.429 -1.456 1.00 0.00 H new ATOM 0 HD3 PRO A 6 16.956 -0.178 -1.335 1.00 0.00 H new ATOM 77 N THR A 7 15.698 -2.715 3.544 1.00 0.00 N ATOM 78 CA THR A 7 15.258 -3.988 4.201 1.00 0.00 C ATOM 79 C THR A 7 13.734 -4.083 4.128 1.00 0.00 C ATOM 80 O THR A 7 13.147 -5.113 4.402 1.00 0.00 O ATOM 81 CB THR A 7 15.708 -3.982 5.668 1.00 0.00 C ATOM 82 OG1 THR A 7 15.303 -2.768 6.280 1.00 0.00 O ATOM 83 CG2 THR A 7 17.233 -4.105 5.740 1.00 0.00 C ATOM 0 H THR A 7 15.751 -1.908 4.165 1.00 0.00 H new ATOM 0 HA THR A 7 15.702 -4.844 3.693 1.00 0.00 H new ATOM 0 HB THR A 7 15.253 -4.824 6.189 1.00 0.00 H new ATOM 0 HG1 THR A 7 15.588 -2.763 7.218 1.00 0.00 H new ATOM 0 HG21 THR A 7 17.550 -4.100 6.783 1.00 0.00 H new ATOM 0 HG22 THR A 7 17.545 -5.038 5.270 1.00 0.00 H new ATOM 0 HG23 THR A 7 17.691 -3.265 5.218 1.00 0.00 H new ATOM 91 N TYR A 8 13.091 -3.012 3.750 1.00 0.00 N ATOM 92 CA TYR A 8 11.612 -3.005 3.637 1.00 0.00 C ATOM 93 C TYR A 8 11.234 -1.847 2.715 1.00 0.00 C ATOM 94 O TYR A 8 11.684 -0.741 2.893 1.00 0.00 O ATOM 95 CB TYR A 8 10.991 -2.814 5.029 1.00 0.00 C ATOM 96 CG TYR A 8 11.258 -1.405 5.526 1.00 0.00 C ATOM 97 CD1 TYR A 8 10.372 -0.373 5.194 1.00 0.00 C ATOM 98 CD2 TYR A 8 12.390 -1.133 6.301 1.00 0.00 C ATOM 99 CE1 TYR A 8 10.617 0.931 5.641 1.00 0.00 C ATOM 100 CE2 TYR A 8 12.636 0.170 6.748 1.00 0.00 C ATOM 101 CZ TYR A 8 11.749 1.203 6.419 1.00 0.00 C ATOM 102 OH TYR A 8 11.991 2.488 6.858 1.00 0.00 O ATOM 0 H TYR A 8 13.540 -2.128 3.511 1.00 0.00 H new ATOM 0 HA TYR A 8 11.242 -3.946 3.231 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.917 -2.996 4.986 1.00 0.00 H new ATOM 0 HB3 TYR A 8 11.409 -3.540 5.726 1.00 0.00 H new ATOM 0 HD1 TYR A 8 9.500 -0.583 4.593 1.00 0.00 H new ATOM 0 HD2 TYR A 8 13.075 -1.929 6.555 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.933 1.727 5.386 1.00 0.00 H new ATOM 0 HE2 TYR A 8 13.510 0.379 7.347 1.00 0.00 H new ATOM 0 HH TYR A 8 12.816 2.503 7.386 1.00 0.00 H new ATOM 112 N TRP A 9 10.418 -2.091 1.743 1.00 0.00 N ATOM 113 CA TRP A 9 10.018 -1.003 0.807 1.00 0.00 C ATOM 114 C TRP A 9 8.869 -1.478 -0.112 1.00 0.00 C ATOM 115 O TRP A 9 7.912 -0.752 -0.288 1.00 0.00 O ATOM 116 CB TRP A 9 11.253 -0.545 -0.039 1.00 0.00 C ATOM 117 CG TRP A 9 11.475 0.934 0.079 1.00 0.00 C ATOM 118 CD1 TRP A 9 12.227 1.525 1.029 1.00 0.00 C ATOM 119 CD2 TRP A 9 10.958 2.008 -0.759 1.00 0.00 C ATOM 120 NE1 TRP A 9 12.206 2.894 0.829 1.00 0.00 N ATOM 121 CE2 TRP A 9 11.440 3.238 -0.257 1.00 0.00 C ATOM 122 CE3 TRP A 9 10.127 2.036 -1.893 1.00 0.00 C ATOM 123 CZ2 TRP A 9 11.114 4.450 -0.853 1.00 0.00 C ATOM 124 CZ3 TRP A 9 9.796 3.260 -2.497 1.00 0.00 C ATOM 125 CH2 TRP A 9 10.291 4.464 -1.974 1.00 0.00 C ATOM 0 H TRP A 9 10.003 -3.002 1.549 1.00 0.00 H new ATOM 0 HA TRP A 9 9.659 -0.152 1.386 1.00 0.00 H new ATOM 0 HB2 TRP A 9 12.144 -1.077 0.296 1.00 0.00 H new ATOM 0 HB3 TRP A 9 11.098 -0.810 -1.085 1.00 0.00 H new ATOM 0 HD1 TRP A 9 12.759 1.013 1.817 1.00 0.00 H new ATOM 0 HE1 TRP A 9 12.700 3.566 1.417 1.00 0.00 H new ATOM 0 HE3 TRP A 9 9.742 1.113 -2.301 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 11.497 5.375 -0.448 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 9.158 3.274 -3.368 1.00 0.00 H new ATOM 0 HH2 TRP A 9 10.033 5.402 -2.442 1.00 0.00 H new ATOM 136 N PRO A 10 8.977 -2.664 -0.697 1.00 0.00 N ATOM 137 CA PRO A 10 7.915 -3.146 -1.601 1.00 0.00 C ATOM 138 C PRO A 10 6.594 -3.247 -0.827 1.00 0.00 C ATOM 139 O PRO A 10 5.537 -2.953 -1.351 1.00 0.00 O ATOM 140 CB PRO A 10 8.422 -4.526 -2.114 1.00 0.00 C ATOM 141 CG PRO A 10 9.909 -4.649 -1.660 1.00 0.00 C ATOM 142 CD PRO A 10 10.112 -3.611 -0.530 1.00 0.00 C ATOM 0 HA PRO A 10 7.718 -2.479 -2.441 1.00 0.00 H new ATOM 0 HB2 PRO A 10 7.822 -5.337 -1.701 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.341 -4.590 -3.199 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.124 -5.657 -1.304 1.00 0.00 H new ATOM 0 HG3 PRO A 10 10.586 -4.454 -2.492 1.00 0.00 H new ATOM 0 HD2 PRO A 10 10.096 -4.083 0.452 1.00 0.00 H new ATOM 0 HD3 PRO A 10 11.072 -3.103 -0.623 1.00 0.00 H new ATOM 150 N TRP A 11 6.643 -3.633 0.424 1.00 0.00 N ATOM 151 CA TRP A 11 5.386 -3.714 1.217 1.00 0.00 C ATOM 152 C TRP A 11 4.905 -2.278 1.478 1.00 0.00 C ATOM 153 O TRP A 11 3.727 -2.002 1.531 1.00 0.00 O ATOM 154 CB TRP A 11 5.658 -4.459 2.551 1.00 0.00 C ATOM 155 CG TRP A 11 6.188 -3.504 3.571 1.00 0.00 C ATOM 156 CD1 TRP A 11 7.490 -3.282 3.846 1.00 0.00 C ATOM 157 CD2 TRP A 11 5.426 -2.613 4.423 1.00 0.00 C ATOM 158 NE1 TRP A 11 7.572 -2.303 4.820 1.00 0.00 N ATOM 159 CE2 TRP A 11 6.321 -1.862 5.210 1.00 0.00 C ATOM 160 CE3 TRP A 11 4.050 -2.391 4.585 1.00 0.00 C ATOM 161 CZ2 TRP A 11 5.860 -0.917 6.128 1.00 0.00 C ATOM 162 CZ3 TRP A 11 3.590 -1.445 5.507 1.00 0.00 C ATOM 163 CH2 TRP A 11 4.492 -0.708 6.275 1.00 0.00 C ATOM 0 H TRP A 11 7.493 -3.893 0.924 1.00 0.00 H new ATOM 0 HA TRP A 11 4.618 -4.267 0.677 1.00 0.00 H new ATOM 0 HB2 TRP A 11 4.739 -4.919 2.914 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.374 -5.264 2.388 1.00 0.00 H new ATOM 0 HD1 TRP A 11 8.327 -3.784 3.384 1.00 0.00 H new ATOM 0 HE1 TRP A 11 8.449 -1.950 5.204 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.342 -2.954 3.995 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.562 -0.350 6.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 2.529 -1.284 5.625 1.00 0.00 H new ATOM 0 HH2 TRP A 11 4.129 0.023 6.982 1.00 0.00 H new ATOM 174 N LEU A 12 5.837 -1.372 1.662 1.00 0.00 N ATOM 175 CA LEU A 12 5.474 0.049 1.940 1.00 0.00 C ATOM 176 C LEU A 12 4.883 0.676 0.681 1.00 0.00 C ATOM 177 O LEU A 12 3.820 1.264 0.714 1.00 0.00 O ATOM 178 CB LEU A 12 6.732 0.827 2.383 1.00 0.00 C ATOM 179 CG LEU A 12 6.374 2.315 2.740 1.00 0.00 C ATOM 180 CD1 LEU A 12 7.168 2.777 3.972 1.00 0.00 C ATOM 181 CD2 LEU A 12 6.712 3.259 1.570 1.00 0.00 C ATOM 0 H LEU A 12 6.839 -1.560 1.631 1.00 0.00 H new ATOM 0 HA LEU A 12 4.734 0.090 2.739 1.00 0.00 H new ATOM 0 HB2 LEU A 12 7.180 0.339 3.248 1.00 0.00 H new ATOM 0 HB3 LEU A 12 7.475 0.809 1.586 1.00 0.00 H new ATOM 0 HG LEU A 12 5.304 2.352 2.945 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.908 3.809 4.206 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.924 2.140 4.822 1.00 0.00 H new ATOM 0 HD13 LEU A 12 8.236 2.710 3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.455 4.283 1.842 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.778 3.199 1.350 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.143 2.964 0.689 1.00 0.00 H new ATOM 193 N CYS A 13 5.548 0.549 -0.439 1.00 0.00 N ATOM 194 CA CYS A 13 4.996 1.133 -1.698 1.00 0.00 C ATOM 195 C CYS A 13 3.589 0.576 -1.910 1.00 0.00 C ATOM 196 O CYS A 13 2.669 1.284 -2.275 1.00 0.00 O ATOM 197 CB CYS A 13 5.886 0.747 -2.882 1.00 0.00 C ATOM 198 SG CYS A 13 5.258 1.525 -4.389 1.00 0.00 S ATOM 0 H CYS A 13 6.443 0.070 -0.536 1.00 0.00 H new ATOM 0 HA CYS A 13 4.963 2.220 -1.623 1.00 0.00 H new ATOM 0 HB2 CYS A 13 6.912 1.064 -2.697 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.903 -0.337 -3.000 1.00 0.00 H new ATOM 0 HG CYS A 13 6.015 1.199 -5.394 1.00 0.00 H new ATOM 204 N ALA A 14 3.415 -0.691 -1.651 1.00 0.00 N ATOM 205 CA ALA A 14 2.071 -1.305 -1.800 1.00 0.00 C ATOM 206 C ALA A 14 1.164 -0.751 -0.701 1.00 0.00 C ATOM 207 O ALA A 14 0.004 -0.499 -0.912 1.00 0.00 O ATOM 208 CB ALA A 14 2.183 -2.824 -1.652 1.00 0.00 C ATOM 0 H ALA A 14 4.150 -1.327 -1.342 1.00 0.00 H new ATOM 0 HA ALA A 14 1.658 -1.073 -2.782 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.196 -3.274 -1.761 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.848 -3.216 -2.421 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.585 -3.065 -0.668 1.00 0.00 H new ATOM 214 N ALA A 15 1.694 -0.556 0.472 1.00 0.00 N ATOM 215 CA ALA A 15 0.870 -0.015 1.589 1.00 0.00 C ATOM 216 C ALA A 15 0.308 1.351 1.189 1.00 0.00 C ATOM 217 O ALA A 15 -0.745 1.758 1.639 1.00 0.00 O ATOM 218 CB ALA A 15 1.741 0.127 2.843 1.00 0.00 C ATOM 0 H ALA A 15 2.668 -0.749 0.708 1.00 0.00 H new ATOM 0 HA ALA A 15 0.045 -0.696 1.801 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.139 0.523 3.661 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.137 -0.849 3.123 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.567 0.808 2.637 1.00 0.00 H new ATOM 224 N ALA A 16 1.011 2.065 0.353 1.00 0.00 N ATOM 225 CA ALA A 16 0.537 3.412 -0.077 1.00 0.00 C ATOM 226 C ALA A 16 -0.666 3.274 -1.018 1.00 0.00 C ATOM 227 O ALA A 16 -1.711 3.849 -0.786 1.00 0.00 O ATOM 228 CB ALA A 16 1.670 4.138 -0.805 1.00 0.00 C ATOM 0 H ALA A 16 1.899 1.771 -0.053 1.00 0.00 H new ATOM 0 HA ALA A 16 0.236 3.981 0.802 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.327 5.123 -1.121 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.522 4.248 -0.134 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.969 3.560 -1.680 1.00 0.00 H new ATOM 234 N GLN A 17 -0.530 2.523 -2.078 1.00 0.00 N ATOM 235 CA GLN A 17 -1.676 2.363 -3.025 1.00 0.00 C ATOM 236 C GLN A 17 -2.785 1.564 -2.345 1.00 0.00 C ATOM 237 O GLN A 17 -3.945 1.916 -2.408 1.00 0.00 O ATOM 238 CB GLN A 17 -1.206 1.621 -4.278 1.00 0.00 C ATOM 239 CG GLN A 17 -0.088 2.418 -4.952 1.00 0.00 C ATOM 240 CD GLN A 17 0.475 1.615 -6.127 1.00 0.00 C ATOM 241 OE1 GLN A 17 0.386 2.034 -7.263 1.00 0.00 O ATOM 242 NE2 GLN A 17 1.056 0.469 -5.897 1.00 0.00 N ATOM 0 H GLN A 17 0.318 2.016 -2.330 1.00 0.00 H new ATOM 0 HA GLN A 17 -2.054 3.345 -3.308 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -0.849 0.626 -4.012 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -2.039 1.487 -4.968 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.471 3.376 -5.303 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.703 2.634 -4.234 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.131 0.117 -4.942 1.00 0.00 H new ATOM 0 HE22 GLN A 17 1.436 -0.075 -6.672 1.00 0.00 H new ATOM 251 N VAL A 18 -2.435 0.499 -1.683 1.00 0.00 N ATOM 252 CA VAL A 18 -3.459 -0.327 -0.979 1.00 0.00 C ATOM 253 C VAL A 18 -4.262 0.584 -0.038 1.00 0.00 C ATOM 254 O VAL A 18 -5.431 0.360 0.211 1.00 0.00 O ATOM 255 CB VAL A 18 -2.743 -1.444 -0.186 1.00 0.00 C ATOM 256 CG1 VAL A 18 -3.729 -2.154 0.761 1.00 0.00 C ATOM 257 CG2 VAL A 18 -2.155 -2.468 -1.173 1.00 0.00 C ATOM 0 H VAL A 18 -1.477 0.161 -1.597 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.142 -0.789 -1.692 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.947 -0.998 0.410 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.206 -2.937 1.310 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.142 -1.431 1.464 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.537 -2.597 0.179 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.649 -3.258 -0.619 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.958 -2.901 -1.770 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.441 -1.971 -1.830 1.00 0.00 H new ATOM 267 N ALA A 19 -3.646 1.619 0.468 1.00 0.00 N ATOM 268 CA ALA A 19 -4.374 2.554 1.373 1.00 0.00 C ATOM 269 C ALA A 19 -5.359 3.383 0.546 1.00 0.00 C ATOM 270 O ALA A 19 -6.441 3.706 0.994 1.00 0.00 O ATOM 271 CB ALA A 19 -3.372 3.485 2.059 1.00 0.00 C ATOM 0 H ALA A 19 -2.670 1.857 0.293 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.915 1.987 2.131 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.904 4.168 2.721 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.665 2.893 2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.832 4.057 1.305 1.00 0.00 H new ATOM 277 N ALA A 20 -4.993 3.731 -0.663 1.00 0.00 N ATOM 278 CA ALA A 20 -5.910 4.541 -1.520 1.00 0.00 C ATOM 279 C ALA A 20 -7.038 3.651 -2.048 1.00 0.00 C ATOM 280 O ALA A 20 -8.202 3.978 -1.938 1.00 0.00 O ATOM 281 CB ALA A 20 -5.123 5.115 -2.701 1.00 0.00 C ATOM 0 H ALA A 20 -4.100 3.489 -1.092 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.335 5.354 -0.931 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.789 5.707 -3.329 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.318 5.748 -2.328 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.701 4.299 -3.288 1.00 0.00 H new ATOM 287 N LEU A 21 -6.700 2.530 -2.626 1.00 0.00 N ATOM 288 CA LEU A 21 -7.750 1.621 -3.166 1.00 0.00 C ATOM 289 C LEU A 21 -8.651 1.156 -2.010 1.00 0.00 C ATOM 290 O LEU A 21 -9.855 1.264 -2.069 1.00 0.00 O ATOM 291 CB LEU A 21 -7.056 0.413 -3.845 1.00 0.00 C ATOM 292 CG LEU A 21 -7.922 -0.164 -4.978 1.00 0.00 C ATOM 293 CD1 LEU A 21 -7.233 -1.407 -5.554 1.00 0.00 C ATOM 294 CD2 LEU A 21 -9.313 -0.544 -4.444 1.00 0.00 C ATOM 0 H LEU A 21 -5.741 2.205 -2.747 1.00 0.00 H new ATOM 0 HA LEU A 21 -8.367 2.135 -3.903 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.090 0.723 -4.244 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.861 -0.361 -3.103 1.00 0.00 H new ATOM 0 HG LEU A 21 -8.041 0.588 -5.758 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.842 -1.821 -6.358 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -6.254 -1.132 -5.946 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -7.113 -2.153 -4.769 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -9.916 -0.951 -5.256 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.209 -1.293 -3.659 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -9.802 0.342 -4.038 1.00 0.00 H new ATOM 306 N ALA A 22 -8.073 0.650 -0.955 1.00 0.00 N ATOM 307 CA ALA A 22 -8.896 0.185 0.200 1.00 0.00 C ATOM 308 C ALA A 22 -9.836 1.307 0.661 1.00 0.00 C ATOM 309 O ALA A 22 -10.936 1.058 1.111 1.00 0.00 O ATOM 310 CB ALA A 22 -7.973 -0.208 1.355 1.00 0.00 C ATOM 0 H ALA A 22 -7.065 0.538 -0.842 1.00 0.00 H new ATOM 0 HA ALA A 22 -9.490 -0.676 -0.108 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.572 -0.548 2.200 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -7.310 -1.011 1.034 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.379 0.655 1.656 1.00 0.00 H new ATOM 316 N ALA A 23 -9.414 2.537 0.554 1.00 0.00 N ATOM 317 CA ALA A 23 -10.288 3.668 0.990 1.00 0.00 C ATOM 318 C ALA A 23 -11.509 3.760 0.072 1.00 0.00 C ATOM 319 O ALA A 23 -12.634 3.833 0.523 1.00 0.00 O ATOM 320 CB ALA A 23 -9.498 4.977 0.920 1.00 0.00 C ATOM 0 H ALA A 23 -8.503 2.810 0.184 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.619 3.495 2.014 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.134 5.803 1.238 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.630 4.914 1.577 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.166 5.147 -0.104 1.00 0.00 H new ATOM 326 N TRP A 24 -11.295 3.758 -1.213 1.00 0.00 N ATOM 327 CA TRP A 24 -12.431 3.842 -2.166 1.00 0.00 C ATOM 328 C TRP A 24 -13.258 2.560 -2.072 1.00 0.00 C ATOM 329 O TRP A 24 -14.456 2.582 -1.869 1.00 0.00 O ATOM 330 CB TRP A 24 -11.860 3.984 -3.576 1.00 0.00 C ATOM 331 CG TRP A 24 -12.975 4.116 -4.549 1.00 0.00 C ATOM 332 CD1 TRP A 24 -13.533 5.275 -4.903 1.00 0.00 C ATOM 333 CD2 TRP A 24 -13.671 3.080 -5.284 1.00 0.00 C ATOM 334 NE1 TRP A 24 -14.531 5.034 -5.831 1.00 0.00 N ATOM 335 CE2 TRP A 24 -14.654 3.685 -6.098 1.00 0.00 C ATOM 336 CE3 TRP A 24 -13.537 1.692 -5.322 1.00 0.00 C ATOM 337 CZ2 TRP A 24 -15.481 2.929 -6.928 1.00 0.00 C ATOM 338 CZ3 TRP A 24 -14.365 0.919 -6.154 1.00 0.00 C ATOM 339 CH2 TRP A 24 -15.336 1.539 -6.958 1.00 0.00 C ATOM 0 H TRP A 24 -10.373 3.701 -1.646 1.00 0.00 H new ATOM 0 HA TRP A 24 -13.067 4.696 -1.932 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -11.210 4.857 -3.631 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -11.249 3.116 -3.822 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -13.251 6.247 -4.525 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -15.103 5.760 -6.263 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.792 1.208 -4.708 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -16.226 3.413 -7.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.254 -0.155 -6.175 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.969 0.943 -7.598 1.00 0.00 H new ATOM 350 N LEU A 25 -12.608 1.448 -2.223 1.00 0.00 N ATOM 351 CA LEU A 25 -13.297 0.129 -2.153 1.00 0.00 C ATOM 352 C LEU A 25 -14.094 0.027 -0.850 1.00 0.00 C ATOM 353 O LEU A 25 -15.152 -0.571 -0.806 1.00 0.00 O ATOM 354 CB LEU A 25 -12.227 -0.973 -2.211 1.00 0.00 C ATOM 355 CG LEU A 25 -12.856 -2.392 -1.988 1.00 0.00 C ATOM 356 CD1 LEU A 25 -12.223 -3.413 -2.947 1.00 0.00 C ATOM 357 CD2 LEU A 25 -12.613 -2.878 -0.546 1.00 0.00 C ATOM 0 H LEU A 25 -11.604 1.392 -2.396 1.00 0.00 H new ATOM 0 HA LEU A 25 -13.991 0.018 -2.986 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.724 -0.944 -3.178 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -11.468 -0.786 -1.451 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.927 -2.310 -2.175 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -12.669 -4.393 -2.781 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.400 -3.103 -3.977 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.150 -3.467 -2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.058 -3.864 -0.415 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -11.541 -2.936 -0.357 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.068 -2.178 0.155 1.00 0.00 H new ATOM 369 N LEU A 26 -13.606 0.613 0.209 1.00 0.00 N ATOM 370 CA LEU A 26 -14.351 0.553 1.499 1.00 0.00 C ATOM 371 C LEU A 26 -15.714 1.220 1.300 1.00 0.00 C ATOM 372 O LEU A 26 -16.665 0.944 2.006 1.00 0.00 O ATOM 373 CB LEU A 26 -13.546 1.288 2.584 1.00 0.00 C ATOM 374 CG LEU A 26 -14.344 1.405 3.900 1.00 0.00 C ATOM 375 CD1 LEU A 26 -14.809 0.016 4.385 1.00 0.00 C ATOM 376 CD2 LEU A 26 -13.440 2.045 4.964 1.00 0.00 C ATOM 0 H LEU A 26 -12.727 1.129 0.237 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.495 -0.481 1.813 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.613 0.756 2.769 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.280 2.284 2.229 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.228 2.020 3.730 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.369 0.124 5.314 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.447 -0.439 3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.940 -0.619 4.557 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.989 2.135 5.901 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.560 1.420 5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.128 3.034 4.629 1.00 0.00 H new ATOM 388 N GLY A 27 -15.818 2.096 0.338 1.00 0.00 N ATOM 389 CA GLY A 27 -17.119 2.778 0.089 1.00 0.00 C ATOM 390 C GLY A 27 -18.145 1.750 -0.391 1.00 0.00 C ATOM 391 O GLY A 27 -19.304 1.799 -0.032 1.00 0.00 O ATOM 0 H GLY A 27 -15.058 2.369 -0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.470 3.261 1.001 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -16.995 3.561 -0.659 1.00 0.00 H new ATOM 395 N ARG A 28 -17.723 0.817 -1.200 1.00 0.00 N ATOM 396 CA ARG A 28 -18.667 -0.220 -1.703 1.00 0.00 C ATOM 397 C ARG A 28 -19.112 -1.114 -0.545 1.00 0.00 C ATOM 398 O ARG A 28 -19.753 -0.669 0.380 1.00 0.00 O ATOM 399 CB ARG A 28 -17.969 -1.076 -2.765 1.00 0.00 C ATOM 400 CG ARG A 28 -17.621 -0.225 -3.992 1.00 0.00 C ATOM 401 CD ARG A 28 -17.179 -1.141 -5.150 1.00 0.00 C ATOM 402 NE ARG A 28 -16.344 -2.259 -4.613 1.00 0.00 N ATOM 403 CZ ARG A 28 -15.743 -3.101 -5.425 1.00 0.00 C ATOM 404 NH1 ARG A 28 -15.884 -2.999 -6.723 1.00 0.00 N ATOM 405 NH2 ARG A 28 -15.001 -4.062 -4.938 1.00 0.00 N ATOM 0 H ARG A 28 -16.764 0.728 -1.535 1.00 0.00 H new ATOM 0 HA ARG A 28 -19.538 0.268 -2.141 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -17.062 -1.515 -2.349 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -18.617 -1.902 -3.059 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -18.485 0.367 -4.293 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -16.824 0.477 -3.746 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -18.053 -1.541 -5.665 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -16.611 -0.569 -5.883 1.00 0.00 H new ATOM 0 HE ARG A 28 -16.239 -2.370 -3.604 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -16.466 -2.259 -7.116 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -15.412 -3.659 -7.341 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -14.889 -4.158 -3.929 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -14.535 -4.715 -5.568 1.00 0.00 H new ATOM 419 N ARG A 29 -18.773 -2.372 -0.615 1.00 0.00 N ATOM 420 CA ARG A 29 -19.157 -3.349 0.443 1.00 0.00 C ATOM 421 C ARG A 29 -20.677 -3.502 0.452 1.00 0.00 C ATOM 422 O ARG A 29 -21.306 -3.560 1.491 1.00 0.00 O ATOM 423 CB ARG A 29 -18.650 -2.895 1.824 1.00 0.00 C ATOM 424 CG ARG A 29 -17.178 -2.455 1.731 1.00 0.00 C ATOM 425 CD ARG A 29 -16.309 -3.571 1.112 1.00 0.00 C ATOM 426 NE ARG A 29 -16.447 -3.552 -0.377 1.00 0.00 N ATOM 427 CZ ARG A 29 -15.863 -4.465 -1.119 1.00 0.00 C ATOM 428 NH1 ARG A 29 -15.126 -5.402 -0.580 1.00 0.00 N ATOM 429 NH2 ARG A 29 -16.013 -4.432 -2.414 1.00 0.00 N ATOM 0 H ARG A 29 -18.232 -2.773 -1.381 1.00 0.00 H new ATOM 0 HA ARG A 29 -18.695 -4.312 0.224 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -19.261 -2.070 2.191 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -18.749 -3.709 2.542 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -17.102 -1.551 1.126 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -16.805 -2.206 2.724 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -15.265 -3.429 1.392 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -16.615 -4.542 1.503 1.00 0.00 H new ATOM 0 HE ARG A 29 -17.002 -2.821 -0.822 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.998 -5.431 0.431 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.680 -6.103 -1.171 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.580 -3.701 -2.843 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -15.563 -5.137 -2.998 1.00 0.00 H new ATOM 443 N ASN A 30 -21.269 -3.581 -0.716 1.00 0.00 N ATOM 444 CA ASN A 30 -22.757 -3.745 -0.825 1.00 0.00 C ATOM 445 C ASN A 30 -23.064 -4.643 -2.026 1.00 0.00 C ATOM 446 O ASN A 30 -24.208 -4.896 -2.350 1.00 0.00 O ATOM 447 CB ASN A 30 -23.416 -2.378 -1.036 1.00 0.00 C ATOM 448 CG ASN A 30 -23.276 -1.538 0.234 1.00 0.00 C ATOM 449 OD1 ASN A 30 -24.174 -1.496 1.052 1.00 0.00 O ATOM 450 ND2 ASN A 30 -22.179 -0.862 0.437 1.00 0.00 N ATOM 0 H ASN A 30 -20.780 -3.538 -1.610 1.00 0.00 H new ATOM 0 HA ASN A 30 -23.145 -4.192 0.090 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -22.950 -1.864 -1.877 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -24.469 -2.506 -1.285 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -22.076 -0.299 1.281 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -21.425 -0.896 -0.249 1.00 0.00 H new ATOM 457 N LEU A 31 -22.047 -5.128 -2.685 1.00 0.00 N ATOM 458 CA LEU A 31 -22.271 -6.012 -3.866 1.00 0.00 C ATOM 459 C LEU A 31 -22.811 -7.365 -3.389 1.00 0.00 C ATOM 460 O LEU A 31 -22.407 -7.870 -2.360 1.00 0.00 O ATOM 461 CB LEU A 31 -20.942 -6.214 -4.614 1.00 0.00 C ATOM 462 CG LEU A 31 -20.231 -4.866 -4.818 1.00 0.00 C ATOM 463 CD1 LEU A 31 -18.956 -5.095 -5.639 1.00 0.00 C ATOM 464 CD2 LEU A 31 -21.154 -3.876 -5.558 1.00 0.00 C ATOM 0 H LEU A 31 -21.069 -4.950 -2.457 1.00 0.00 H new ATOM 0 HA LEU A 31 -22.994 -5.552 -4.539 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -20.299 -6.890 -4.050 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -21.129 -6.684 -5.580 1.00 0.00 H new ATOM 0 HG LEU A 31 -19.978 -4.443 -3.846 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -18.444 -4.144 -5.789 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -18.298 -5.781 -5.105 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -19.218 -5.523 -6.607 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -20.635 -2.927 -5.694 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -21.421 -4.286 -6.532 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -22.059 -3.714 -4.972 1.00 0.00 H new HETATM 476 N NH2 A 32 -23.715 -7.979 -4.104 1.00 0.00 N TER 479 NH2 A 32