USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 THR N :NH3+ -167:sc= 1.17 (180deg=1.04) USER MOD Single : A 1 THR OG1 : rot 130:sc= 1.32 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -9:sc= 0.833 USER MOD Single : A 11 SER OG : rot 80:sc= 1.23 USER MOD Single : A 12 ASN : amide:sc= -0.273 K(o=-0.27,f=-1.1) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 21 THR OG1 : rot 99:sc= 0.048 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 134:sc= 1.3 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -1.64! X(o=-1.6!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -0.762 -4.461 8.660 1.00 0.00 N ATOM 2 CA THR A 1 -0.200 -5.019 7.415 1.00 0.00 C ATOM 3 C THR A 1 -0.511 -4.100 6.233 1.00 0.00 C ATOM 4 O THR A 1 -1.638 -3.629 6.080 1.00 0.00 O ATOM 5 CB THR A 1 -0.773 -6.426 7.154 1.00 0.00 C ATOM 6 OG1 THR A 1 -0.667 -7.211 8.347 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.034 -7.125 6.023 1.00 0.00 C ATOM 0 H1 THR A 1 -0.364 -4.966 9.477 1.00 0.00 H new ATOM 0 H2 THR A 1 -0.523 -3.451 8.727 1.00 0.00 H new ATOM 0 H3 THR A 1 -1.796 -4.572 8.654 1.00 0.00 H new ATOM 0 HA THR A 1 0.882 -5.094 7.526 1.00 0.00 H new ATOM 0 HB THR A 1 -1.818 -6.319 6.864 1.00 0.00 H new ATOM 0 HG1 THR A 1 -1.533 -7.627 8.543 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.463 -8.114 5.865 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.129 -6.538 5.109 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.020 -7.224 6.283 1.00 0.00 H new ATOM 17 N THR A 2 0.489 -3.847 5.407 1.00 0.00 N ATOM 18 CA THR A 2 0.340 -2.974 4.255 1.00 0.00 C ATOM 19 C THR A 2 0.799 -3.710 3.003 1.00 0.00 C ATOM 20 O THR A 2 1.911 -4.243 2.967 1.00 0.00 O ATOM 21 CB THR A 2 1.160 -1.680 4.428 1.00 0.00 C ATOM 22 OG1 THR A 2 0.840 -1.066 5.686 1.00 0.00 O ATOM 23 CG2 THR A 2 0.878 -0.700 3.299 1.00 0.00 C ATOM 0 H THR A 2 1.424 -4.239 5.515 1.00 0.00 H new ATOM 0 HA THR A 2 -0.711 -2.699 4.162 1.00 0.00 H new ATOM 0 HB THR A 2 2.218 -1.942 4.404 1.00 0.00 H new ATOM 0 HG1 THR A 2 1.365 -0.245 5.792 1.00 0.00 H new ATOM 0 HG21 THR A 2 1.469 0.204 3.446 1.00 0.00 H new ATOM 0 HG22 THR A 2 1.144 -1.157 2.346 1.00 0.00 H new ATOM 0 HG23 THR A 2 -0.181 -0.444 3.296 1.00 0.00 H new ATOM 31 N CYS A 3 -0.051 -3.756 1.989 1.00 0.00 N ATOM 32 CA CYS A 3 0.223 -4.585 0.827 1.00 0.00 C ATOM 33 C CYS A 3 0.117 -3.816 -0.489 1.00 0.00 C ATOM 34 O CYS A 3 -0.869 -3.120 -0.742 1.00 0.00 O ATOM 35 CB CYS A 3 -0.739 -5.771 0.809 1.00 0.00 C ATOM 36 SG CYS A 3 -0.598 -6.879 2.247 1.00 0.00 S ATOM 0 H CYS A 3 -0.927 -3.235 1.947 1.00 0.00 H new ATOM 0 HA CYS A 3 1.253 -4.930 0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.760 -5.394 0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.565 -6.350 -0.098 1.00 0.00 H new ATOM 41 N CYS A 4 1.145 -3.960 -1.318 1.00 0.00 N ATOM 42 CA CYS A 4 1.143 -3.446 -2.679 1.00 0.00 C ATOM 43 C CYS A 4 1.718 -4.514 -3.610 1.00 0.00 C ATOM 44 O CYS A 4 2.678 -5.195 -3.250 1.00 0.00 O ATOM 45 CB CYS A 4 1.975 -2.169 -2.781 1.00 0.00 C ATOM 46 SG CYS A 4 1.446 -0.832 -1.663 1.00 0.00 S ATOM 0 H CYS A 4 2.008 -4.440 -1.061 1.00 0.00 H new ATOM 0 HA CYS A 4 0.120 -3.206 -2.967 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.017 -2.411 -2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.934 -1.805 -3.808 1.00 0.00 H new ATOM 51 N PRO A 5 1.152 -4.674 -4.818 1.00 0.00 N ATOM 52 CA PRO A 5 1.519 -5.764 -5.741 1.00 0.00 C ATOM 53 C PRO A 5 2.899 -5.606 -6.391 1.00 0.00 C ATOM 54 O PRO A 5 3.208 -6.285 -7.372 1.00 0.00 O ATOM 55 CB PRO A 5 0.422 -5.711 -6.819 1.00 0.00 C ATOM 56 CG PRO A 5 -0.618 -4.775 -6.298 1.00 0.00 C ATOM 57 CD PRO A 5 0.099 -3.827 -5.385 1.00 0.00 C ATOM 0 HA PRO A 5 1.586 -6.710 -5.203 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.824 -5.359 -7.769 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.002 -6.701 -6.998 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -1.104 -4.239 -7.113 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -1.398 -5.317 -5.763 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.510 -2.975 -5.926 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.560 -3.428 -4.614 1.00 0.00 H new ATOM 65 N SER A 6 3.730 -4.724 -5.849 1.00 0.00 N ATOM 66 CA SER A 6 5.068 -4.499 -6.367 1.00 0.00 C ATOM 67 C SER A 6 5.930 -3.857 -5.289 1.00 0.00 C ATOM 68 O SER A 6 5.433 -3.048 -4.500 1.00 0.00 O ATOM 69 CB SER A 6 5.025 -3.593 -7.601 1.00 0.00 C ATOM 70 OG SER A 6 4.266 -4.173 -8.647 1.00 0.00 O ATOM 0 H SER A 6 3.494 -4.148 -5.041 1.00 0.00 H new ATOM 0 HA SER A 6 5.496 -5.459 -6.657 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.595 -2.629 -7.330 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.040 -3.403 -7.949 1.00 0.00 H new ATOM 0 HG SER A 6 4.039 -5.097 -8.413 1.00 0.00 H new ATOM 76 N ILE A 7 7.213 -4.205 -5.262 1.00 0.00 N ATOM 77 CA ILE A 7 8.143 -3.630 -4.294 1.00 0.00 C ATOM 78 C ILE A 7 8.168 -2.116 -4.444 1.00 0.00 C ATOM 79 O ILE A 7 8.202 -1.371 -3.462 1.00 0.00 O ATOM 80 CB ILE A 7 9.590 -4.161 -4.473 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.621 -5.690 -4.583 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.469 -3.704 -3.317 1.00 0.00 C ATOM 83 CD1 ILE A 7 9.413 -6.212 -5.993 1.00 0.00 C ATOM 0 H ILE A 7 7.633 -4.882 -5.899 1.00 0.00 H new ATOM 0 HA ILE A 7 7.791 -3.922 -3.305 1.00 0.00 H new ATOM 0 HB ILE A 7 9.979 -3.749 -5.404 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.580 -6.051 -4.211 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.850 -6.106 -3.935 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.481 -4.084 -3.457 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.492 -2.615 -3.286 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.064 -4.085 -2.379 1.00 0.00 H new ATOM 0 HD11 ILE A 7 9.449 -7.301 -5.987 1.00 0.00 H new ATOM 0 HD12 ILE A 7 8.442 -5.883 -6.363 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.199 -5.827 -6.643 1.00 0.00 H new ATOM 95 N VAL A 8 8.107 -1.668 -5.690 1.00 0.00 N ATOM 96 CA VAL A 8 8.157 -0.247 -5.993 1.00 0.00 C ATOM 97 C VAL A 8 6.850 0.424 -5.589 1.00 0.00 C ATOM 98 O VAL A 8 6.852 1.499 -4.995 1.00 0.00 O ATOM 99 CB VAL A 8 8.433 0.009 -7.493 1.00 0.00 C ATOM 100 CG1 VAL A 8 8.515 1.501 -7.784 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.713 -0.685 -7.930 1.00 0.00 C ATOM 0 H VAL A 8 8.023 -2.271 -6.509 1.00 0.00 H new ATOM 0 HA VAL A 8 8.980 0.181 -5.421 1.00 0.00 H new ATOM 0 HB VAL A 8 7.601 -0.406 -8.063 1.00 0.00 H new ATOM 0 HG11 VAL A 8 8.710 1.655 -8.845 1.00 0.00 H new ATOM 0 HG12 VAL A 8 7.572 1.976 -7.516 1.00 0.00 H new ATOM 0 HG13 VAL A 8 9.323 1.942 -7.199 1.00 0.00 H new ATOM 0 HG21 VAL A 8 9.888 -0.492 -8.988 1.00 0.00 H new ATOM 0 HG22 VAL A 8 10.551 -0.303 -7.348 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.618 -1.759 -7.768 1.00 0.00 H new ATOM 111 N ALA A 9 5.737 -0.240 -5.881 1.00 0.00 N ATOM 112 CA ALA A 9 4.419 0.286 -5.547 1.00 0.00 C ATOM 113 C ALA A 9 4.254 0.414 -4.037 1.00 0.00 C ATOM 114 O ALA A 9 3.615 1.343 -3.551 1.00 0.00 O ATOM 115 CB ALA A 9 3.330 -0.603 -6.130 1.00 0.00 C ATOM 0 H ALA A 9 5.722 -1.146 -6.350 1.00 0.00 H new ATOM 0 HA ALA A 9 4.326 1.280 -5.984 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.352 -0.197 -5.872 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.433 -0.640 -7.215 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.424 -1.609 -5.722 1.00 0.00 H new ATOM 121 N ARG A 10 4.867 -0.502 -3.299 1.00 0.00 N ATOM 122 CA ARG A 10 4.781 -0.504 -1.859 1.00 0.00 C ATOM 123 C ARG A 10 5.682 0.579 -1.282 1.00 0.00 C ATOM 124 O ARG A 10 5.429 1.116 -0.207 1.00 0.00 O ATOM 125 CB ARG A 10 5.148 -1.900 -1.360 1.00 0.00 C ATOM 126 CG ARG A 10 5.549 -1.967 0.092 1.00 0.00 C ATOM 127 CD ARG A 10 7.053 -2.053 0.205 1.00 0.00 C ATOM 128 NE ARG A 10 7.552 -3.394 -0.100 1.00 0.00 N ATOM 129 CZ ARG A 10 8.724 -3.861 0.326 1.00 0.00 C ATOM 130 NH1 ARG A 10 9.488 -3.128 1.125 1.00 0.00 N ATOM 131 NH2 ARG A 10 9.119 -5.073 -0.021 1.00 0.00 N ATOM 0 H ARG A 10 5.433 -1.257 -3.686 1.00 0.00 H new ATOM 0 HA ARG A 10 3.768 -0.275 -1.527 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.297 -2.563 -1.518 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.968 -2.284 -1.967 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.185 -1.085 0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.090 -2.834 0.566 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.509 -1.334 -0.475 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.357 -1.774 1.214 1.00 0.00 H new ATOM 0 HE ARG A 10 6.969 -4.006 -0.671 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.179 -2.201 1.417 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.385 -3.492 1.448 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.526 -5.652 -0.616 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.017 -5.430 0.306 1.00 0.00 H new ATOM 145 N SER A 11 6.733 0.894 -2.016 1.00 0.00 N ATOM 146 CA SER A 11 7.597 2.010 -1.669 1.00 0.00 C ATOM 147 C SER A 11 6.885 3.332 -1.961 1.00 0.00 C ATOM 148 O SER A 11 6.997 4.290 -1.194 1.00 0.00 O ATOM 149 CB SER A 11 8.909 1.916 -2.448 1.00 0.00 C ATOM 150 OG SER A 11 9.550 0.673 -2.209 1.00 0.00 O ATOM 0 H SER A 11 7.011 0.392 -2.859 1.00 0.00 H new ATOM 0 HA SER A 11 7.826 1.970 -0.604 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.713 2.030 -3.514 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.569 2.733 -2.156 1.00 0.00 H new ATOM 0 HG SER A 11 9.134 -0.021 -2.761 1.00 0.00 H new ATOM 156 N ASN A 12 6.131 3.362 -3.064 1.00 0.00 N ATOM 157 CA ASN A 12 5.340 4.540 -3.443 1.00 0.00 C ATOM 158 C ASN A 12 4.336 4.895 -2.355 1.00 0.00 C ATOM 159 O ASN A 12 3.978 6.060 -2.182 1.00 0.00 O ATOM 160 CB ASN A 12 4.597 4.304 -4.762 1.00 0.00 C ATOM 161 CG ASN A 12 5.501 4.356 -5.976 1.00 0.00 C ATOM 162 OD1 ASN A 12 6.503 5.071 -5.993 1.00 0.00 O ATOM 163 ND2 ASN A 12 5.146 3.608 -7.010 1.00 0.00 N ATOM 0 H ASN A 12 6.051 2.580 -3.714 1.00 0.00 H new ATOM 0 HA ASN A 12 6.035 5.370 -3.571 1.00 0.00 H new ATOM 0 HB2 ASN A 12 4.105 3.332 -4.725 1.00 0.00 H new ATOM 0 HB3 ASN A 12 3.813 5.054 -4.869 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.711 3.611 -7.860 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.308 3.029 -6.957 1.00 0.00 H new ATOM 170 N PHE A 13 3.883 3.879 -1.632 1.00 0.00 N ATOM 171 CA PHE A 13 3.003 4.072 -0.488 1.00 0.00 C ATOM 172 C PHE A 13 3.616 5.067 0.490 1.00 0.00 C ATOM 173 O PHE A 13 2.998 6.071 0.849 1.00 0.00 O ATOM 174 CB PHE A 13 2.763 2.728 0.205 1.00 0.00 C ATOM 175 CG PHE A 13 1.991 2.834 1.485 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.659 3.195 1.466 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.598 2.576 2.704 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.061 3.297 2.637 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.883 2.677 3.882 1.00 0.00 C ATOM 180 CZ PHE A 13 0.552 3.036 3.848 1.00 0.00 C ATOM 0 H PHE A 13 4.114 2.904 -1.821 1.00 0.00 H new ATOM 0 HA PHE A 13 2.050 4.473 -0.834 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.227 2.069 -0.478 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.725 2.259 0.410 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.175 3.400 0.522 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.640 2.293 2.733 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.103 3.580 2.608 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.365 2.475 4.827 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.011 3.113 4.767 1.00 0.00 H new ATOM 190 N ASN A 14 4.846 4.787 0.896 1.00 0.00 N ATOM 191 CA ASN A 14 5.576 5.660 1.813 1.00 0.00 C ATOM 192 C ASN A 14 5.870 7.009 1.164 1.00 0.00 C ATOM 193 O ASN A 14 5.955 8.031 1.846 1.00 0.00 O ATOM 194 CB ASN A 14 6.884 5.001 2.270 1.00 0.00 C ATOM 195 CG ASN A 14 6.652 3.760 3.111 1.00 0.00 C ATOM 196 OD1 ASN A 14 5.643 3.640 3.803 1.00 0.00 O ATOM 197 ND2 ASN A 14 7.598 2.836 3.066 1.00 0.00 N ATOM 0 H ASN A 14 5.364 3.958 0.605 1.00 0.00 H new ATOM 0 HA ASN A 14 4.945 5.825 2.686 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.478 4.736 1.395 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.467 5.721 2.845 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.506 1.984 3.619 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.420 2.976 2.478 1.00 0.00 H new ATOM 204 N VAL A 15 6.008 7.014 -0.155 1.00 0.00 N ATOM 205 CA VAL A 15 6.234 8.252 -0.898 1.00 0.00 C ATOM 206 C VAL A 15 5.014 9.169 -0.796 1.00 0.00 C ATOM 207 O VAL A 15 5.143 10.392 -0.797 1.00 0.00 O ATOM 208 CB VAL A 15 6.550 7.974 -2.386 1.00 0.00 C ATOM 209 CG1 VAL A 15 6.765 9.271 -3.155 1.00 0.00 C ATOM 210 CG2 VAL A 15 7.773 7.082 -2.513 1.00 0.00 C ATOM 0 H VAL A 15 5.968 6.176 -0.735 1.00 0.00 H new ATOM 0 HA VAL A 15 7.097 8.745 -0.451 1.00 0.00 H new ATOM 0 HB VAL A 15 5.692 7.460 -2.818 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.985 9.043 -4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.863 9.881 -3.099 1.00 0.00 H new ATOM 0 HG13 VAL A 15 7.601 9.818 -2.719 1.00 0.00 H new ATOM 0 HG21 VAL A 15 7.980 6.897 -3.567 1.00 0.00 H new ATOM 0 HG22 VAL A 15 8.631 7.574 -2.055 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.586 6.134 -2.008 1.00 0.00 H new ATOM 220 N CYS A 16 3.830 8.576 -0.684 1.00 0.00 N ATOM 221 CA CYS A 16 2.602 9.342 -0.562 1.00 0.00 C ATOM 222 C CYS A 16 2.272 9.563 0.919 1.00 0.00 C ATOM 223 O CYS A 16 1.321 10.244 1.278 1.00 0.00 O ATOM 224 CB CYS A 16 1.474 8.604 -1.288 1.00 0.00 C ATOM 225 SG CYS A 16 -0.150 9.411 -1.188 1.00 0.00 S ATOM 0 H CYS A 16 3.698 7.565 -0.676 1.00 0.00 H new ATOM 0 HA CYS A 16 2.723 10.322 -1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.746 8.495 -2.338 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.391 7.599 -0.875 1.00 0.00 H new ATOM 230 N ARG A 17 3.121 9.020 1.770 1.00 0.00 N ATOM 231 CA ARG A 17 2.961 9.123 3.210 1.00 0.00 C ATOM 232 C ARG A 17 3.735 10.340 3.707 1.00 0.00 C ATOM 233 O ARG A 17 3.368 10.980 4.695 1.00 0.00 O ATOM 234 CB ARG A 17 3.483 7.840 3.869 1.00 0.00 C ATOM 235 CG ARG A 17 3.363 7.798 5.381 1.00 0.00 C ATOM 236 CD ARG A 17 1.914 7.781 5.832 1.00 0.00 C ATOM 237 NE ARG A 17 1.802 7.432 7.244 1.00 0.00 N ATOM 238 CZ ARG A 17 1.419 8.280 8.196 1.00 0.00 C ATOM 239 NH1 ARG A 17 1.076 9.524 7.886 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.363 7.882 9.458 1.00 0.00 N ATOM 0 H ARG A 17 3.945 8.492 1.482 1.00 0.00 H new ATOM 0 HA ARG A 17 1.909 9.243 3.469 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.941 6.990 3.453 1.00 0.00 H new ATOM 0 HB3 ARG A 17 4.531 7.712 3.600 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.872 6.913 5.761 1.00 0.00 H new ATOM 0 HG3 ARG A 17 3.867 8.664 5.810 1.00 0.00 H new ATOM 0 HD2 ARG A 17 1.466 8.760 5.661 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.353 7.064 5.232 1.00 0.00 H new ATOM 0 HE ARG A 17 2.032 6.477 7.519 1.00 0.00 H new ATOM 0 HH11 ARG A 17 1.105 9.834 6.915 1.00 0.00 H new ATOM 0 HH12 ARG A 17 0.783 10.170 8.619 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.614 6.924 9.702 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.069 8.534 10.186 1.00 0.00 H new ATOM 254 N LEU A 18 4.803 10.649 2.984 1.00 0.00 N ATOM 255 CA LEU A 18 5.656 11.784 3.266 1.00 0.00 C ATOM 256 C LEU A 18 4.901 13.133 3.182 1.00 0.00 C ATOM 257 O LEU A 18 5.032 13.954 4.090 1.00 0.00 O ATOM 258 CB LEU A 18 6.861 11.718 2.309 1.00 0.00 C ATOM 259 CG LEU A 18 7.050 12.888 1.340 1.00 0.00 C ATOM 260 CD1 LEU A 18 7.674 14.091 2.038 1.00 0.00 C ATOM 261 CD2 LEU A 18 7.899 12.460 0.154 1.00 0.00 C ATOM 0 H LEU A 18 5.101 10.106 2.173 1.00 0.00 H new ATOM 0 HA LEU A 18 6.005 11.731 4.297 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.766 11.628 2.911 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.776 10.803 1.722 1.00 0.00 H new ATOM 0 HG LEU A 18 6.066 13.187 0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.795 14.904 1.323 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.026 14.416 2.851 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.648 13.813 2.440 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.025 13.302 -0.526 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.876 12.129 0.506 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.406 11.641 -0.370 1.00 0.00 H new ATOM 273 N PRO A 19 4.096 13.399 2.120 1.00 0.00 N ATOM 274 CA PRO A 19 3.391 14.682 1.974 1.00 0.00 C ATOM 275 C PRO A 19 2.253 14.850 2.979 1.00 0.00 C ATOM 276 O PRO A 19 1.605 15.896 3.027 1.00 0.00 O ATOM 277 CB PRO A 19 2.826 14.642 0.545 1.00 0.00 C ATOM 278 CG PRO A 19 3.503 13.491 -0.119 1.00 0.00 C ATOM 279 CD PRO A 19 3.817 12.519 0.976 1.00 0.00 C ATOM 0 HA PRO A 19 4.064 15.520 2.157 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.744 14.509 0.554 1.00 0.00 H new ATOM 0 HB3 PRO A 19 3.028 15.574 0.017 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.857 13.038 -0.871 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.411 13.812 -0.630 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.980 11.849 1.175 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.674 11.893 0.728 1.00 0.00 H new ATOM 287 N GLY A 20 2.017 13.822 3.781 1.00 0.00 N ATOM 288 CA GLY A 20 0.951 13.881 4.759 1.00 0.00 C ATOM 289 C GLY A 20 -0.378 13.465 4.172 1.00 0.00 C ATOM 290 O GLY A 20 -1.428 13.980 4.553 1.00 0.00 O ATOM 0 H GLY A 20 2.544 12.949 3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.195 13.233 5.601 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.873 14.895 5.150 1.00 0.00 H new ATOM 294 N THR A 21 -0.327 12.531 3.241 1.00 0.00 N ATOM 295 CA THR A 21 -1.500 12.036 2.589 1.00 0.00 C ATOM 296 C THR A 21 -1.952 10.775 3.303 1.00 0.00 C ATOM 297 O THR A 21 -1.132 10.006 3.810 1.00 0.00 O ATOM 298 CB THR A 21 -1.192 11.720 1.116 1.00 0.00 C ATOM 299 OG1 THR A 21 -0.264 12.695 0.612 1.00 0.00 O ATOM 300 CG2 THR A 21 -2.448 11.743 0.253 1.00 0.00 C ATOM 0 H THR A 21 0.540 12.099 2.922 1.00 0.00 H new ATOM 0 HA THR A 21 -2.288 12.788 2.624 1.00 0.00 H new ATOM 0 HB THR A 21 -0.769 10.716 1.070 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.643 12.324 0.630 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.184 11.515 -0.780 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.155 10.999 0.620 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.904 12.732 0.301 1.00 0.00 H new ATOM 308 N PRO A 22 -3.255 10.586 3.398 1.00 0.00 N ATOM 309 CA PRO A 22 -3.833 9.416 4.020 1.00 0.00 C ATOM 310 C PRO A 22 -3.434 8.156 3.280 1.00 0.00 C ATOM 311 O PRO A 22 -3.649 8.038 2.075 1.00 0.00 O ATOM 312 CB PRO A 22 -5.346 9.641 3.932 1.00 0.00 C ATOM 313 CG PRO A 22 -5.534 10.732 2.934 1.00 0.00 C ATOM 314 CD PRO A 22 -4.254 11.518 2.905 1.00 0.00 C ATOM 0 HA PRO A 22 -3.492 9.285 5.047 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -5.860 8.732 3.620 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.757 9.922 4.902 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -5.758 10.321 1.950 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -6.373 11.370 3.212 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.018 11.859 1.897 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.317 12.405 3.535 1.00 0.00 H new ATOM 322 N GLU A 23 -2.792 7.264 4.008 1.00 0.00 N ATOM 323 CA GLU A 23 -2.487 5.913 3.543 1.00 0.00 C ATOM 324 C GLU A 23 -3.654 5.330 2.743 1.00 0.00 C ATOM 325 O GLU A 23 -3.449 4.616 1.763 1.00 0.00 O ATOM 326 CB GLU A 23 -2.184 4.988 4.731 1.00 0.00 C ATOM 327 CG GLU A 23 -1.155 5.535 5.714 1.00 0.00 C ATOM 328 CD GLU A 23 -1.744 6.531 6.696 1.00 0.00 C ATOM 329 OE1 GLU A 23 -2.252 6.101 7.753 1.00 0.00 O ATOM 330 OE2 GLU A 23 -1.719 7.741 6.411 1.00 0.00 O ATOM 0 H GLU A 23 -2.460 7.454 4.954 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.610 5.979 2.899 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.112 4.792 5.268 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -1.829 4.031 4.348 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.712 4.706 6.267 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -0.349 6.014 5.158 1.00 0.00 H new ATOM 337 N ALA A 24 -4.876 5.644 3.176 1.00 0.00 N ATOM 338 CA ALA A 24 -6.083 5.240 2.465 1.00 0.00 C ATOM 339 C ALA A 24 -6.074 5.742 1.020 1.00 0.00 C ATOM 340 O ALA A 24 -6.307 4.970 0.091 1.00 0.00 O ATOM 341 CB ALA A 24 -7.317 5.745 3.198 1.00 0.00 C ATOM 0 H ALA A 24 -5.053 6.182 4.024 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.109 4.151 2.436 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.212 5.437 2.658 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.339 5.327 4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.285 6.833 3.258 1.00 0.00 H new ATOM 347 N LEU A 25 -5.785 7.032 0.827 1.00 0.00 N ATOM 348 CA LEU A 25 -5.726 7.602 -0.509 1.00 0.00 C ATOM 349 C LEU A 25 -4.532 7.025 -1.263 1.00 0.00 C ATOM 350 O LEU A 25 -4.617 6.705 -2.450 1.00 0.00 O ATOM 351 CB LEU A 25 -5.611 9.128 -0.415 1.00 0.00 C ATOM 352 CG LEU A 25 -6.366 9.912 -1.489 1.00 0.00 C ATOM 353 CD1 LEU A 25 -6.369 11.395 -1.158 1.00 0.00 C ATOM 354 CD2 LEU A 25 -5.762 9.682 -2.867 1.00 0.00 C ATOM 0 H LEU A 25 -5.590 7.693 1.579 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.638 7.351 -1.051 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.975 9.443 0.563 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.557 9.399 -0.466 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.394 9.551 -1.506 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.910 11.939 -1.932 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.856 11.552 -0.196 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.343 11.759 -1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.321 10.253 -3.609 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.722 10.007 -2.867 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.811 8.621 -3.113 1.00 0.00 H new ATOM 366 N CYS A 26 -3.430 6.850 -0.548 1.00 0.00 N ATOM 367 CA CYS A 26 -2.196 6.345 -1.137 1.00 0.00 C ATOM 368 C CYS A 26 -2.271 4.841 -1.377 1.00 0.00 C ATOM 369 O CYS A 26 -1.296 4.218 -1.797 1.00 0.00 O ATOM 370 CB CYS A 26 -1.009 6.690 -0.239 1.00 0.00 C ATOM 371 SG CYS A 26 -1.035 8.414 0.336 1.00 0.00 S ATOM 0 H CYS A 26 -3.365 7.052 0.450 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.058 6.826 -2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.007 6.024 0.624 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.083 6.508 -0.784 1.00 0.00 H new ATOM 376 N ALA A 27 -3.432 4.258 -1.104 1.00 0.00 N ATOM 377 CA ALA A 27 -3.676 2.863 -1.419 1.00 0.00 C ATOM 378 C ALA A 27 -4.502 2.746 -2.684 1.00 0.00 C ATOM 379 O ALA A 27 -4.477 1.733 -3.377 1.00 0.00 O ATOM 380 CB ALA A 27 -4.362 2.159 -0.256 1.00 0.00 C ATOM 0 H ALA A 27 -4.219 4.735 -0.664 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.717 2.374 -1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.535 1.114 -0.514 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.727 2.214 0.628 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -5.316 2.644 -0.048 1.00 0.00 H new ATOM 386 N THR A 28 -5.193 3.817 -2.994 1.00 0.00 N ATOM 387 CA THR A 28 -6.113 3.847 -4.126 1.00 0.00 C ATOM 388 C THR A 28 -5.372 3.979 -5.463 1.00 0.00 C ATOM 389 O THR A 28 -5.692 3.290 -6.430 1.00 0.00 O ATOM 390 CB THR A 28 -7.116 5.012 -3.991 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.687 5.026 -2.674 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.230 4.891 -5.022 1.00 0.00 C ATOM 0 H THR A 28 -5.140 4.694 -2.476 1.00 0.00 H new ATOM 0 HA THR A 28 -6.649 2.898 -4.117 1.00 0.00 H new ATOM 0 HB THR A 28 -6.575 5.942 -4.163 1.00 0.00 H new ATOM 0 HG1 THR A 28 -8.320 5.770 -2.600 1.00 0.00 H new ATOM 0 HG21 THR A 28 -8.924 5.723 -4.907 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.802 4.911 -6.024 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.762 3.951 -4.874 1.00 0.00 H new ATOM 400 N TYR A 29 -4.359 4.836 -5.503 1.00 0.00 N ATOM 401 CA TYR A 29 -3.700 5.184 -6.757 1.00 0.00 C ATOM 402 C TYR A 29 -2.597 4.186 -7.075 1.00 0.00 C ATOM 403 O TYR A 29 -2.205 4.000 -8.225 1.00 0.00 O ATOM 404 CB TYR A 29 -3.123 6.600 -6.654 1.00 0.00 C ATOM 405 CG TYR A 29 -2.541 7.133 -7.944 1.00 0.00 C ATOM 406 CD1 TYR A 29 -3.220 6.976 -9.142 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.326 7.805 -7.960 1.00 0.00 C ATOM 408 CE1 TYR A 29 -2.705 7.474 -10.327 1.00 0.00 C ATOM 409 CE2 TYR A 29 -0.800 8.303 -9.138 1.00 0.00 C ATOM 410 CZ TYR A 29 -1.493 8.136 -10.319 1.00 0.00 C ATOM 411 OH TYR A 29 -0.975 8.637 -11.493 1.00 0.00 O ATOM 0 H TYR A 29 -3.975 5.303 -4.681 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.431 5.151 -7.565 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.909 7.276 -6.318 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.347 6.608 -5.889 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.167 6.456 -9.151 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.783 7.941 -7.037 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.248 7.346 -11.252 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.148 8.820 -9.133 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.117 9.074 -11.312 1.00 0.00 H new ATOM 421 N THR A 30 -2.119 3.539 -6.039 1.00 0.00 N ATOM 422 CA THR A 30 -0.988 2.644 -6.148 1.00 0.00 C ATOM 423 C THR A 30 -1.426 1.182 -6.216 1.00 0.00 C ATOM 424 O THR A 30 -0.592 0.279 -6.287 1.00 0.00 O ATOM 425 CB THR A 30 -0.064 2.855 -4.945 1.00 0.00 C ATOM 426 OG1 THR A 30 -0.450 4.057 -4.263 1.00 0.00 O ATOM 427 CG2 THR A 30 1.377 2.981 -5.396 1.00 0.00 C ATOM 0 H THR A 30 -2.502 3.617 -5.097 1.00 0.00 H new ATOM 0 HA THR A 30 -0.460 2.871 -7.074 1.00 0.00 H new ATOM 0 HB THR A 30 -0.150 1.997 -4.279 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.482 3.890 -3.298 1.00 0.00 H new ATOM 0 HG21 THR A 30 2.018 3.130 -4.527 1.00 0.00 H new ATOM 0 HG22 THR A 30 1.676 2.071 -5.916 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.474 3.832 -6.070 1.00 0.00 H new ATOM 435 N GLY A 31 -2.737 0.959 -6.204 1.00 0.00 N ATOM 436 CA GLY A 31 -3.263 -0.394 -6.229 1.00 0.00 C ATOM 437 C GLY A 31 -2.910 -1.167 -4.974 1.00 0.00 C ATOM 438 O GLY A 31 -2.708 -2.380 -5.011 1.00 0.00 O ATOM 0 H GLY A 31 -3.445 1.693 -6.177 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -4.347 -0.359 -6.340 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.870 -0.919 -7.100 1.00 0.00 H new ATOM 442 N CYS A 32 -2.849 -0.460 -3.860 1.00 0.00 N ATOM 443 CA CYS A 32 -2.458 -1.054 -2.593 1.00 0.00 C ATOM 444 C CYS A 32 -3.675 -1.315 -1.723 1.00 0.00 C ATOM 445 O CYS A 32 -4.764 -0.798 -1.984 1.00 0.00 O ATOM 446 CB CYS A 32 -1.488 -0.132 -1.855 1.00 0.00 C ATOM 447 SG CYS A 32 0.068 0.186 -2.746 1.00 0.00 S ATOM 0 H CYS A 32 -3.067 0.535 -3.807 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.965 -2.004 -2.801 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.984 0.819 -1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.254 -0.571 -0.885 1.00 0.00 H new ATOM 452 N ILE A 33 -3.489 -2.119 -0.692 1.00 0.00 N ATOM 453 CA ILE A 33 -4.548 -2.409 0.256 1.00 0.00 C ATOM 454 C ILE A 33 -3.999 -2.426 1.676 1.00 0.00 C ATOM 455 O ILE A 33 -2.838 -2.779 1.902 1.00 0.00 O ATOM 456 CB ILE A 33 -5.245 -3.757 -0.045 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.205 -4.859 -0.281 1.00 0.00 C ATOM 458 CG2 ILE A 33 -6.180 -3.623 -1.241 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.806 -6.227 -0.530 1.00 0.00 C ATOM 0 H ILE A 33 -2.605 -2.586 -0.489 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.291 -1.617 0.158 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.845 -4.037 0.821 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.586 -4.584 -1.135 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.546 -4.915 0.585 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.660 -4.582 -1.436 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.941 -2.873 -1.026 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.608 -3.318 -2.118 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.007 -6.952 -0.688 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.402 -6.525 0.333 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.442 -6.189 -1.414 1.00 0.00 H new ATOM 471 N ILE A 34 -4.832 -2.027 2.620 1.00 0.00 N ATOM 472 CA ILE A 34 -4.454 -2.006 4.020 1.00 0.00 C ATOM 473 C ILE A 34 -5.073 -3.201 4.734 1.00 0.00 C ATOM 474 O ILE A 34 -6.279 -3.433 4.640 1.00 0.00 O ATOM 475 CB ILE A 34 -4.906 -0.694 4.696 1.00 0.00 C ATOM 476 CG1 ILE A 34 -4.289 0.505 3.965 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.520 -0.686 6.170 1.00 0.00 C ATOM 478 CD1 ILE A 34 -4.788 1.850 4.448 1.00 0.00 C ATOM 0 H ILE A 34 -5.784 -1.710 2.439 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.368 -2.064 4.086 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.992 -0.622 4.635 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -3.206 0.469 4.081 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.499 0.414 2.899 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.848 0.248 6.627 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.998 -1.525 6.676 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.438 -0.775 6.263 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.303 2.644 3.880 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.867 1.910 4.306 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.554 1.966 5.506 1.00 0.00 H new ATOM 490 N ILE A 35 -4.245 -3.963 5.427 1.00 0.00 N ATOM 491 CA ILE A 35 -4.690 -5.189 6.066 1.00 0.00 C ATOM 492 C ILE A 35 -4.568 -5.080 7.577 1.00 0.00 C ATOM 493 O ILE A 35 -3.464 -4.992 8.117 1.00 0.00 O ATOM 494 CB ILE A 35 -3.862 -6.408 5.610 1.00 0.00 C ATOM 495 CG1 ILE A 35 -3.579 -6.356 4.107 1.00 0.00 C ATOM 496 CG2 ILE A 35 -4.585 -7.698 5.964 1.00 0.00 C ATOM 497 CD1 ILE A 35 -4.815 -6.504 3.250 1.00 0.00 C ATOM 0 H ILE A 35 -3.256 -3.753 5.562 1.00 0.00 H new ATOM 0 HA ILE A 35 -5.731 -5.331 5.775 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.907 -6.380 6.134 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.095 -5.409 3.870 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.874 -7.147 3.852 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.990 -8.550 5.637 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.730 -7.750 7.043 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -5.555 -7.720 5.466 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.536 -6.457 2.197 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -5.289 -7.463 3.457 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.513 -5.698 3.476 1.00 0.00 H new ATOM 509 N PRO A 36 -5.703 -5.074 8.276 1.00 0.00 N ATOM 510 CA PRO A 36 -5.743 -5.110 9.737 1.00 0.00 C ATOM 511 C PRO A 36 -5.328 -6.478 10.276 1.00 0.00 C ATOM 512 O PRO A 36 -5.003 -6.624 11.453 1.00 0.00 O ATOM 513 CB PRO A 36 -7.216 -4.829 10.080 1.00 0.00 C ATOM 514 CG PRO A 36 -7.865 -4.417 8.798 1.00 0.00 C ATOM 515 CD PRO A 36 -7.041 -5.007 7.692 1.00 0.00 C ATOM 0 HA PRO A 36 -5.054 -4.390 10.180 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -7.697 -5.716 10.493 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -7.299 -4.042 10.830 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.893 -4.778 8.750 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.904 -3.331 8.715 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -7.404 -5.993 7.401 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.060 -4.383 6.798 1.00 0.00 H new ATOM 523 N GLY A 37 -5.341 -7.478 9.400 1.00 0.00 N ATOM 524 CA GLY A 37 -4.976 -8.826 9.794 1.00 0.00 C ATOM 525 C GLY A 37 -3.857 -9.386 8.941 1.00 0.00 C ATOM 526 O GLY A 37 -2.920 -8.671 8.585 1.00 0.00 O ATOM 0 H GLY A 37 -5.600 -7.377 8.418 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.669 -8.827 10.840 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.849 -9.474 9.717 1.00 0.00 H new ATOM 530 N ALA A 38 -3.969 -10.660 8.595 1.00 0.00 N ATOM 531 CA ALA A 38 -2.955 -11.343 7.801 1.00 0.00 C ATOM 532 C ALA A 38 -3.580 -11.945 6.549 1.00 0.00 C ATOM 533 O ALA A 38 -3.065 -12.907 5.972 1.00 0.00 O ATOM 534 CB ALA A 38 -2.278 -12.424 8.631 1.00 0.00 C ATOM 0 H ALA A 38 -4.761 -11.248 8.855 1.00 0.00 H new ATOM 0 HA ALA A 38 -2.202 -10.617 7.495 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.523 -12.927 8.027 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -1.804 -11.971 9.502 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.022 -13.150 8.960 1.00 0.00 H new ATOM 540 N THR A 39 -4.687 -11.354 6.120 1.00 0.00 N ATOM 541 CA THR A 39 -5.415 -11.818 4.946 1.00 0.00 C ATOM 542 C THR A 39 -4.775 -11.283 3.660 1.00 0.00 C ATOM 543 O THR A 39 -5.453 -10.867 2.721 1.00 0.00 O ATOM 544 CB THR A 39 -6.867 -11.347 5.014 1.00 0.00 C ATOM 545 OG1 THR A 39 -7.333 -11.397 6.373 1.00 0.00 O ATOM 546 CG2 THR A 39 -7.751 -12.216 4.136 1.00 0.00 C ATOM 0 H THR A 39 -5.105 -10.542 6.574 1.00 0.00 H new ATOM 0 HA THR A 39 -5.378 -12.907 4.934 1.00 0.00 H new ATOM 0 HB THR A 39 -6.917 -10.320 4.652 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.264 -11.092 6.411 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.781 -11.866 4.197 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.408 -12.157 3.103 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.699 -13.250 4.477 1.00 0.00 H new ATOM 554 N CYS A 40 -3.464 -11.312 3.634 1.00 0.00 N ATOM 555 CA CYS A 40 -2.702 -10.808 2.505 1.00 0.00 C ATOM 556 C CYS A 40 -1.600 -11.794 2.131 1.00 0.00 C ATOM 557 O CYS A 40 -0.740 -12.113 2.954 1.00 0.00 O ATOM 558 CB CYS A 40 -2.099 -9.445 2.849 1.00 0.00 C ATOM 559 SG CYS A 40 -1.137 -8.688 1.501 1.00 0.00 S ATOM 0 H CYS A 40 -2.891 -11.684 4.392 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.370 -10.693 1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.904 -8.766 3.131 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.455 -9.556 3.721 1.00 0.00 H new ATOM 564 N PRO A 41 -1.624 -12.305 0.893 1.00 0.00 N ATOM 565 CA PRO A 41 -0.609 -13.238 0.402 1.00 0.00 C ATOM 566 C PRO A 41 0.692 -12.530 0.028 1.00 0.00 C ATOM 567 O PRO A 41 0.740 -11.298 -0.066 1.00 0.00 O ATOM 568 CB PRO A 41 -1.265 -13.839 -0.837 1.00 0.00 C ATOM 569 CG PRO A 41 -2.164 -12.763 -1.342 1.00 0.00 C ATOM 570 CD PRO A 41 -2.649 -12.018 -0.128 1.00 0.00 C ATOM 0 HA PRO A 41 -0.326 -13.975 1.154 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.522 -14.118 -1.584 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -1.825 -14.741 -0.592 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.631 -12.097 -2.020 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.000 -13.184 -1.900 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.732 -10.949 -0.322 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -3.634 -12.363 0.186 1.00 0.00 H new ATOM 578 N GLY A 42 1.733 -13.314 -0.230 1.00 0.00 N ATOM 579 CA GLY A 42 3.042 -12.759 -0.521 1.00 0.00 C ATOM 580 C GLY A 42 3.146 -12.185 -1.918 1.00 0.00 C ATOM 581 O GLY A 42 4.244 -11.948 -2.413 1.00 0.00 O ATOM 0 H GLY A 42 1.692 -14.333 -0.243 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.268 -11.977 0.204 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.796 -13.537 -0.397 1.00 0.00 H new ATOM 585 N ASP A 43 2.007 -11.951 -2.555 1.00 0.00 N ATOM 586 CA ASP A 43 1.994 -11.368 -3.882 1.00 0.00 C ATOM 587 C ASP A 43 1.682 -9.895 -3.764 1.00 0.00 C ATOM 588 O ASP A 43 1.900 -9.112 -4.689 1.00 0.00 O ATOM 589 CB ASP A 43 0.962 -12.060 -4.775 1.00 0.00 C ATOM 590 CG ASP A 43 1.287 -13.518 -5.008 1.00 0.00 C ATOM 591 OD1 ASP A 43 2.189 -13.807 -5.823 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.649 -14.385 -4.373 1.00 0.00 O ATOM 0 H ASP A 43 1.084 -12.157 -2.172 1.00 0.00 H new ATOM 0 HA ASP A 43 2.973 -11.504 -4.342 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.024 -11.979 -4.317 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.911 -11.544 -5.734 1.00 0.00 H new ATOM 597 N TYR A 44 1.154 -9.535 -2.608 1.00 0.00 N ATOM 598 CA TYR A 44 0.861 -8.152 -2.299 1.00 0.00 C ATOM 599 C TYR A 44 1.760 -7.685 -1.162 1.00 0.00 C ATOM 600 O TYR A 44 1.886 -6.499 -0.896 1.00 0.00 O ATOM 601 CB TYR A 44 -0.605 -7.992 -1.900 1.00 0.00 C ATOM 602 CG TYR A 44 -1.597 -8.533 -2.906 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.375 -8.419 -4.269 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.769 -9.143 -2.481 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.292 -8.896 -5.186 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.696 -9.618 -3.390 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.452 -9.492 -4.740 1.00 0.00 C ATOM 608 OH TYR A 44 -4.375 -9.958 -5.649 1.00 0.00 O ATOM 0 H TYR A 44 0.918 -10.190 -1.863 1.00 0.00 H new ATOM 0 HA TYR A 44 1.047 -7.545 -3.185 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.765 -8.495 -0.946 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.811 -6.933 -1.741 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.469 -7.949 -4.621 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -2.960 -9.248 -1.423 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.101 -8.802 -6.245 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.606 -10.085 -3.044 1.00 0.00 H new ATOM 0 HH TYR A 44 -5.135 -10.351 -5.171 1.00 0.00 H new ATOM 618 N ALA A 45 2.389 -8.637 -0.494 1.00 0.00 N ATOM 619 CA ALA A 45 3.274 -8.330 0.620 1.00 0.00 C ATOM 620 C ALA A 45 4.725 -8.434 0.177 1.00 0.00 C ATOM 621 O ALA A 45 5.621 -8.719 0.975 1.00 0.00 O ATOM 622 CB ALA A 45 2.990 -9.269 1.781 1.00 0.00 C ATOM 0 H ALA A 45 2.304 -9.632 -0.703 1.00 0.00 H new ATOM 0 HA ALA A 45 3.093 -7.308 0.954 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.656 -9.033 2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.955 -9.149 2.101 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.155 -10.299 1.465 1.00 0.00 H new ATOM 628 N ASN A 46 4.945 -8.172 -1.099 1.00 0.00 N ATOM 629 CA ASN A 46 6.252 -8.351 -1.704 1.00 0.00 C ATOM 630 C ASN A 46 7.164 -7.170 -1.399 1.00 0.00 C ATOM 631 O ASN A 46 8.277 -7.402 -0.890 1.00 0.00 O ATOM 632 CB ASN A 46 6.117 -8.541 -3.215 1.00 0.00 C ATOM 633 CG ASN A 46 7.427 -8.927 -3.872 1.00 0.00 C ATOM 634 OD1 ASN A 46 7.662 -8.620 -5.038 1.00 0.00 O ATOM 635 ND2 ASN A 46 8.287 -9.610 -3.130 1.00 0.00 N ATOM 636 OXT ASN A 46 6.754 -6.013 -1.631 1.00 0.00 O ATOM 0 H ASN A 46 4.229 -7.832 -1.740 1.00 0.00 H new ATOM 0 HA ASN A 46 6.703 -9.246 -1.275 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.373 -9.312 -3.416 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.748 -7.618 -3.662 1.00 0.00 H new ATOM 0 HD21 ASN A 46 9.182 -9.900 -3.524 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.054 -9.845 -2.165 1.00 0.00 H new TER 643 ASN A 46