USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 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 Set 1.1: A 11 SER OG : rot -170:sc= -0.0573 USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0.00521 USER MOD Single : A 1 GLY N :NH3+ -116:sc= 0.0533 (180deg=0) USER MOD Single : A 2 SER OG : rot 29:sc= 0.0596 USER MOD Single : A 8 GLN : amide:sc= -0.23 K(o=-0.23,f=-2.1) USER MOD Single : A 13 ASN : amide:sc= -0.147 K(o=-0.15,f=-6.8!) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.42 X(o=-1.4,f=-1.9) USER MOD Single : A 28 ASN : amide:sc= -0.242 K(o=-0.24,f=-14!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.0167 X(o=-0.017,f=-0.16) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.412 -15.935 5.528 1.00 0.00 N ATOM 2 CA GLY A 1 -0.034 -14.773 4.676 1.00 0.00 C ATOM 3 C GLY A 1 -0.845 -13.533 4.993 1.00 0.00 C ATOM 4 O GLY A 1 -1.895 -13.615 5.630 1.00 0.00 O ATOM 0 H1 GLY A 1 0.396 -16.206 6.124 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.216 -15.674 6.133 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.680 -16.737 4.922 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.025 -14.555 4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.172 -15.035 3.627 1.00 0.00 H new ATOM 10 N SER A 2 -0.357 -12.379 4.548 1.00 0.00 N ATOM 11 CA SER A 2 -1.042 -11.115 4.789 1.00 0.00 C ATOM 12 C SER A 2 -0.793 -10.135 3.648 1.00 0.00 C ATOM 13 O SER A 2 0.175 -10.270 2.899 1.00 0.00 O ATOM 14 CB SER A 2 -0.579 -10.504 6.112 1.00 0.00 C ATOM 15 OG SER A 2 -1.406 -10.921 7.185 1.00 0.00 O ATOM 0 H SER A 2 0.511 -12.294 4.018 1.00 0.00 H new ATOM 0 HA SER A 2 -2.112 -11.315 4.844 1.00 0.00 H new ATOM 0 HB2 SER A 2 0.452 -10.796 6.309 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.594 -9.417 6.039 1.00 0.00 H new ATOM 0 HG SER A 2 -1.772 -11.809 6.990 1.00 0.00 H new ATOM 21 N CYS A 3 -1.673 -9.146 3.521 1.00 0.00 N ATOM 22 CA CYS A 3 -1.548 -8.141 2.474 1.00 0.00 C ATOM 23 C CYS A 3 -2.184 -6.827 2.907 1.00 0.00 C ATOM 24 O CYS A 3 -2.935 -6.779 3.882 1.00 0.00 O ATOM 25 CB CYS A 3 -2.198 -8.634 1.177 1.00 0.00 C ATOM 26 SG CYS A 3 -3.977 -9.007 1.321 1.00 0.00 S ATOM 0 H CYS A 3 -2.480 -9.020 4.131 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.486 -7.971 2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.059 -7.877 0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.677 -9.531 0.842 1.00 0.00 H new ATOM 31 N VAL A 4 -1.883 -5.763 2.173 1.00 0.00 N ATOM 32 CA VAL A 4 -2.424 -4.450 2.471 1.00 0.00 C ATOM 33 C VAL A 4 -3.766 -4.247 1.761 1.00 0.00 C ATOM 34 O VAL A 4 -3.877 -4.504 0.567 1.00 0.00 O ATOM 35 CB VAL A 4 -1.436 -3.352 2.033 1.00 0.00 C ATOM 36 CG1 VAL A 4 -2.003 -1.964 2.290 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.106 -3.534 2.745 1.00 0.00 C ATOM 0 H VAL A 4 -1.263 -5.788 1.363 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.580 -4.383 3.548 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.274 -3.445 0.959 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.282 -1.212 1.970 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.930 -1.840 1.730 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.204 -1.845 3.355 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.586 -2.753 2.429 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.258 -3.469 3.822 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.310 -4.510 2.495 1.00 0.00 H new ATOM 47 N PRO A 5 -4.811 -3.777 2.471 1.00 0.00 N ATOM 48 CA PRO A 5 -6.121 -3.556 1.858 1.00 0.00 C ATOM 49 C PRO A 5 -6.086 -2.428 0.832 1.00 0.00 C ATOM 50 O PRO A 5 -5.485 -1.371 1.063 1.00 0.00 O ATOM 51 CB PRO A 5 -7.033 -3.182 3.038 1.00 0.00 C ATOM 52 CG PRO A 5 -6.261 -3.526 4.268 1.00 0.00 C ATOM 53 CD PRO A 5 -4.810 -3.419 3.898 1.00 0.00 C ATOM 0 HA PRO A 5 -6.465 -4.436 1.314 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.285 -2.122 3.017 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.972 -3.734 2.998 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.506 -2.846 5.084 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.502 -4.533 4.610 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.424 -2.413 4.063 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.192 -4.098 4.485 1.00 0.00 H new ATOM 61 N VAL A 6 -6.746 -2.643 -0.303 1.00 0.00 N ATOM 62 CA VAL A 6 -6.792 -1.641 -1.350 1.00 0.00 C ATOM 63 C VAL A 6 -7.388 -0.353 -0.809 1.00 0.00 C ATOM 64 O VAL A 6 -8.186 -0.374 0.126 1.00 0.00 O ATOM 65 CB VAL A 6 -7.593 -2.140 -2.569 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.702 -1.063 -3.638 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.948 -3.399 -3.135 1.00 0.00 C ATOM 0 H VAL A 6 -7.253 -3.502 -0.516 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.772 -1.448 -1.683 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.604 -2.378 -2.240 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.272 -1.446 -4.484 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.208 -0.190 -3.225 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.704 -0.780 -3.972 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.520 -3.745 -3.996 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.926 -3.177 -3.443 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.936 -4.176 -2.371 1.00 0.00 H new ATOM 77 N ASP A 7 -6.958 0.763 -1.379 1.00 0.00 N ATOM 78 CA ASP A 7 -7.399 2.074 -0.945 1.00 0.00 C ATOM 79 C ASP A 7 -6.766 2.442 0.399 1.00 0.00 C ATOM 80 O ASP A 7 -7.095 3.479 0.975 1.00 0.00 O ATOM 81 CB ASP A 7 -8.925 2.139 -0.855 1.00 0.00 C ATOM 82 CG ASP A 7 -9.600 1.640 -2.118 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.088 1.930 -3.219 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.641 0.959 -2.004 1.00 0.00 O ATOM 0 H ASP A 7 -6.295 0.782 -2.154 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.072 2.800 -1.690 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.262 1.543 -0.007 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.232 3.167 -0.664 1.00 0.00 H new ATOM 89 N GLN A 8 -5.842 1.603 0.900 1.00 0.00 N ATOM 90 CA GLN A 8 -5.179 1.883 2.161 1.00 0.00 C ATOM 91 C GLN A 8 -3.686 2.102 1.937 1.00 0.00 C ATOM 92 O GLN A 8 -3.125 1.623 0.952 1.00 0.00 O ATOM 93 CB GLN A 8 -5.400 0.747 3.158 1.00 0.00 C ATOM 94 CG GLN A 8 -6.852 0.316 3.276 1.00 0.00 C ATOM 95 CD GLN A 8 -7.774 1.465 3.635 1.00 0.00 C ATOM 96 OE1 GLN A 8 -8.490 1.991 2.784 1.00 0.00 O ATOM 97 NE2 GLN A 8 -7.760 1.860 4.903 1.00 0.00 N ATOM 0 H GLN A 8 -5.548 0.737 0.448 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.612 2.793 2.577 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.798 -0.111 2.858 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.042 1.060 4.139 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.175 -0.123 2.332 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.936 -0.463 4.034 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.150 1.395 5.575 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.359 2.628 5.204 1.00 0.00 H new ATOM 106 N PRO A 9 -3.015 2.844 2.838 1.00 0.00 N ATOM 107 CA PRO A 9 -1.585 3.124 2.703 1.00 0.00 C ATOM 108 C PRO A 9 -0.713 1.887 2.848 1.00 0.00 C ATOM 109 O PRO A 9 -0.966 1.017 3.682 1.00 0.00 O ATOM 110 CB PRO A 9 -1.290 4.113 3.828 1.00 0.00 C ATOM 111 CG PRO A 9 -2.388 3.922 4.819 1.00 0.00 C ATOM 112 CD PRO A 9 -3.593 3.479 4.039 1.00 0.00 C ATOM 0 HA PRO A 9 -1.359 3.508 1.708 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.316 3.918 4.278 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.270 5.137 3.456 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.113 3.176 5.564 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.592 4.849 5.356 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.204 2.778 4.608 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.234 4.321 3.778 1.00 0.00 H new ATOM 120 N CYS A 10 0.327 1.834 2.029 1.00 0.00 N ATOM 121 CA CYS A 10 1.274 0.728 2.046 1.00 0.00 C ATOM 122 C CYS A 10 2.703 1.252 2.122 1.00 0.00 C ATOM 123 O CYS A 10 2.931 2.460 2.197 1.00 0.00 O ATOM 124 CB CYS A 10 1.106 -0.142 0.800 1.00 0.00 C ATOM 125 SG CYS A 10 0.932 0.801 -0.751 1.00 0.00 S ATOM 0 H CYS A 10 0.538 2.553 1.337 1.00 0.00 H new ATOM 0 HA CYS A 10 1.072 0.121 2.929 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.967 -0.805 0.715 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.228 -0.775 0.928 1.00 0.00 H new ATOM 130 N SER A 11 3.661 0.337 2.100 1.00 0.00 N ATOM 131 CA SER A 11 5.072 0.700 2.164 1.00 0.00 C ATOM 132 C SER A 11 5.892 -0.134 1.186 1.00 0.00 C ATOM 133 O SER A 11 5.468 -1.210 0.765 1.00 0.00 O ATOM 134 CB SER A 11 5.604 0.510 3.585 1.00 0.00 C ATOM 135 OG SER A 11 4.555 0.570 4.536 1.00 0.00 O ATOM 0 H SER A 11 3.487 -0.666 2.038 1.00 0.00 H new ATOM 0 HA SER A 11 5.165 1.750 1.886 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.113 -0.451 3.660 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.343 1.280 3.806 1.00 0.00 H new ATOM 0 HG SER A 11 4.934 0.604 5.439 1.00 0.00 H new ATOM 141 N LEU A 12 7.069 0.370 0.828 1.00 0.00 N ATOM 142 CA LEU A 12 7.949 -0.333 -0.100 1.00 0.00 C ATOM 143 C LEU A 12 8.692 -1.482 0.586 1.00 0.00 C ATOM 144 O LEU A 12 9.224 -2.367 -0.082 1.00 0.00 O ATOM 145 CB LEU A 12 8.954 0.633 -0.740 1.00 0.00 C ATOM 146 CG LEU A 12 9.583 1.665 0.202 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.195 0.987 1.419 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.633 2.478 -0.537 1.00 0.00 C ATOM 0 H LEU A 12 7.435 1.260 1.165 1.00 0.00 H new ATOM 0 HA LEU A 12 7.319 -0.756 -0.882 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.754 0.047 -1.192 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.453 1.165 -1.548 1.00 0.00 H new ATOM 0 HG LEU A 12 8.798 2.337 0.548 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.635 1.740 2.072 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.421 0.444 1.961 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.968 0.290 1.097 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.073 3.208 0.143 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.412 1.813 -0.909 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.168 2.997 -1.375 1.00 0.00 H new ATOM 160 N ASN A 13 8.726 -1.470 1.920 1.00 0.00 N ATOM 161 CA ASN A 13 9.405 -2.517 2.674 1.00 0.00 C ATOM 162 C ASN A 13 8.416 -3.406 3.433 1.00 0.00 C ATOM 163 O ASN A 13 8.822 -4.215 4.268 1.00 0.00 O ATOM 164 CB ASN A 13 10.400 -1.897 3.655 1.00 0.00 C ATOM 165 CG ASN A 13 9.731 -0.968 4.649 1.00 0.00 C ATOM 166 OD1 ASN A 13 9.080 0.005 4.266 1.00 0.00 O ATOM 167 ND2 ASN A 13 9.888 -1.263 5.934 1.00 0.00 N ATOM 0 H ASN A 13 8.292 -0.748 2.496 1.00 0.00 H new ATOM 0 HA ASN A 13 9.937 -3.144 1.958 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.916 -2.691 4.195 1.00 0.00 H new ATOM 0 HB3 ASN A 13 11.158 -1.345 3.099 1.00 0.00 H new ATOM 0 HD21 ASN A 13 9.461 -0.674 6.648 1.00 0.00 H new ATOM 0 HD22 ASN A 13 10.436 -2.079 6.207 1.00 0.00 H new ATOM 174 N THR A 14 7.121 -3.260 3.147 1.00 0.00 N ATOM 175 CA THR A 14 6.101 -4.058 3.814 1.00 0.00 C ATOM 176 C THR A 14 5.482 -5.062 2.846 1.00 0.00 C ATOM 177 O THR A 14 5.904 -5.171 1.695 1.00 0.00 O ATOM 178 CB THR A 14 5.014 -3.151 4.393 1.00 0.00 C ATOM 179 OG1 THR A 14 4.409 -2.378 3.372 1.00 0.00 O ATOM 180 CG2 THR A 14 5.532 -2.194 5.446 1.00 0.00 C ATOM 0 H THR A 14 6.759 -2.598 2.460 1.00 0.00 H new ATOM 0 HA THR A 14 6.575 -4.608 4.627 1.00 0.00 H new ATOM 0 HB THR A 14 4.294 -3.824 4.858 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.716 -1.806 3.762 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.711 -1.580 5.815 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.962 -2.760 6.272 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.297 -1.552 5.009 1.00 0.00 H new ATOM 188 N GLN A 15 4.481 -5.792 3.323 1.00 0.00 N ATOM 189 CA GLN A 15 3.803 -6.788 2.506 1.00 0.00 C ATOM 190 C GLN A 15 3.068 -6.131 1.337 1.00 0.00 C ATOM 191 O GLN A 15 2.715 -4.954 1.404 1.00 0.00 O ATOM 192 CB GLN A 15 2.815 -7.579 3.363 1.00 0.00 C ATOM 193 CG GLN A 15 3.470 -8.335 4.508 1.00 0.00 C ATOM 194 CD GLN A 15 4.234 -9.557 4.037 1.00 0.00 C ATOM 195 OE1 GLN A 15 3.652 -10.496 3.494 1.00 0.00 O ATOM 196 NE2 GLN A 15 5.545 -9.551 4.242 1.00 0.00 N ATOM 0 H GLN A 15 4.121 -5.712 4.274 1.00 0.00 H new ATOM 0 HA GLN A 15 4.554 -7.465 2.100 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.071 -6.894 3.770 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.283 -8.288 2.728 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.150 -7.668 5.038 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.705 -8.642 5.221 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.987 -8.751 4.696 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.111 -10.346 3.946 1.00 0.00 H new ATOM 205 N PRO A 16 2.821 -6.883 0.243 1.00 0.00 N ATOM 206 CA PRO A 16 2.120 -6.350 -0.931 1.00 0.00 C ATOM 207 C PRO A 16 0.672 -5.993 -0.618 1.00 0.00 C ATOM 208 O PRO A 16 0.226 -6.112 0.524 1.00 0.00 O ATOM 209 CB PRO A 16 2.181 -7.498 -1.944 1.00 0.00 C ATOM 210 CG PRO A 16 2.375 -8.724 -1.122 1.00 0.00 C ATOM 211 CD PRO A 16 3.195 -8.300 0.062 1.00 0.00 C ATOM 0 HA PRO A 16 2.575 -5.428 -1.293 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.264 -7.557 -2.531 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.002 -7.360 -2.648 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.417 -9.138 -0.806 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.885 -9.500 -1.693 1.00 0.00 H new ATOM 0 HD2 PRO A 16 2.962 -8.894 0.946 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.263 -8.414 -0.126 1.00 0.00 H new ATOM 219 N CYS A 17 -0.059 -5.553 -1.635 1.00 0.00 N ATOM 220 CA CYS A 17 -1.457 -5.179 -1.461 1.00 0.00 C ATOM 221 C CYS A 17 -2.372 -6.386 -1.624 1.00 0.00 C ATOM 222 O CYS A 17 -1.918 -7.497 -1.902 1.00 0.00 O ATOM 223 CB CYS A 17 -1.847 -4.086 -2.458 1.00 0.00 C ATOM 224 SG CYS A 17 -0.812 -2.590 -2.369 1.00 0.00 S ATOM 0 H CYS A 17 0.292 -5.447 -2.587 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.576 -4.793 -0.449 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.791 -4.494 -3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.886 -3.806 -2.285 1.00 0.00 H new ATOM 229 N CYS A 18 -3.664 -6.155 -1.440 1.00 0.00 N ATOM 230 CA CYS A 18 -4.664 -7.207 -1.553 1.00 0.00 C ATOM 231 C CYS A 18 -5.414 -7.097 -2.875 1.00 0.00 C ATOM 232 O CYS A 18 -5.340 -6.078 -3.561 1.00 0.00 O ATOM 233 CB CYS A 18 -5.650 -7.122 -0.386 1.00 0.00 C ATOM 234 SG CYS A 18 -4.868 -7.183 1.260 1.00 0.00 S ATOM 0 H CYS A 18 -4.047 -5.238 -1.209 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.155 -8.170 -1.522 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.218 -6.196 -0.472 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.363 -7.942 -0.467 1.00 0.00 H new ATOM 239 N ASP A 19 -6.136 -8.155 -3.231 1.00 0.00 N ATOM 240 CA ASP A 19 -6.902 -8.179 -4.477 1.00 0.00 C ATOM 241 C ASP A 19 -6.007 -7.877 -5.677 1.00 0.00 C ATOM 242 O ASP A 19 -6.456 -7.307 -6.672 1.00 0.00 O ATOM 243 CB ASP A 19 -8.048 -7.169 -4.415 1.00 0.00 C ATOM 244 CG ASP A 19 -9.176 -7.628 -3.513 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.839 -8.630 -3.855 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.397 -6.986 -2.465 1.00 0.00 O ATOM 0 H ASP A 19 -6.208 -9.008 -2.676 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.314 -9.181 -4.599 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.667 -6.213 -4.057 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.436 -7.001 -5.420 1.00 0.00 H new ATOM 251 N ASP A 20 -4.738 -8.261 -5.572 1.00 0.00 N ATOM 252 CA ASP A 20 -3.773 -8.032 -6.642 1.00 0.00 C ATOM 253 C ASP A 20 -3.546 -6.540 -6.864 1.00 0.00 C ATOM 254 O ASP A 20 -3.366 -6.090 -7.995 1.00 0.00 O ATOM 255 CB ASP A 20 -4.243 -8.690 -7.942 1.00 0.00 C ATOM 256 CG ASP A 20 -3.115 -8.870 -8.940 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.107 -8.140 -8.835 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.240 -9.741 -9.827 1.00 0.00 O ATOM 0 H ASP A 20 -4.353 -8.734 -4.754 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.828 -8.483 -6.341 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.683 -9.661 -7.716 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.028 -8.081 -8.391 1.00 0.00 H new ATOM 263 N ALA A 21 -3.552 -5.778 -5.775 1.00 0.00 N ATOM 264 CA ALA A 21 -3.341 -4.337 -5.852 1.00 0.00 C ATOM 265 C ALA A 21 -1.859 -4.012 -5.994 1.00 0.00 C ATOM 266 O ALA A 21 -1.011 -4.904 -5.967 1.00 0.00 O ATOM 267 CB ALA A 21 -3.916 -3.645 -4.623 1.00 0.00 C ATOM 0 H ALA A 21 -3.700 -6.134 -4.831 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.860 -3.967 -6.736 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.749 -2.571 -4.699 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.986 -3.842 -4.562 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.425 -4.026 -3.728 1.00 0.00 H new ATOM 273 N THR A 22 -1.555 -2.729 -6.143 1.00 0.00 N ATOM 274 CA THR A 22 -0.179 -2.282 -6.285 1.00 0.00 C ATOM 275 C THR A 22 0.071 -1.034 -5.448 1.00 0.00 C ATOM 276 O THR A 22 -0.773 -0.139 -5.380 1.00 0.00 O ATOM 277 CB THR A 22 0.133 -1.997 -7.754 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.103 -3.145 -8.549 1.00 0.00 O ATOM 279 CG2 THR A 22 1.562 -1.562 -7.988 1.00 0.00 C ATOM 0 H THR A 22 -2.246 -1.979 -6.168 1.00 0.00 H new ATOM 0 HA THR A 22 0.478 -3.075 -5.928 1.00 0.00 H new ATOM 0 HB THR A 22 -0.529 -1.179 -8.036 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.101 -2.942 -9.486 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.716 -1.376 -9.051 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.761 -0.649 -7.427 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.241 -2.347 -7.655 1.00 0.00 H new ATOM 287 N CYS A 23 1.237 -0.978 -4.813 1.00 0.00 N ATOM 288 CA CYS A 23 1.600 0.164 -3.985 1.00 0.00 C ATOM 289 C CYS A 23 2.081 1.310 -4.870 1.00 0.00 C ATOM 290 O CYS A 23 3.122 1.208 -5.521 1.00 0.00 O ATOM 291 CB CYS A 23 2.691 -0.240 -2.989 1.00 0.00 C ATOM 292 SG CYS A 23 2.809 0.838 -1.526 1.00 0.00 S ATOM 0 H CYS A 23 1.946 -1.710 -4.856 1.00 0.00 H new ATOM 0 HA CYS A 23 0.726 0.497 -3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.504 -1.262 -2.658 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.652 -0.242 -3.503 1.00 0.00 H new ATOM 297 N THR A 24 1.305 2.391 -4.916 1.00 0.00 N ATOM 298 CA THR A 24 1.641 3.538 -5.747 1.00 0.00 C ATOM 299 C THR A 24 1.815 4.808 -4.917 1.00 0.00 C ATOM 300 O THR A 24 1.265 4.942 -3.824 1.00 0.00 O ATOM 301 CB THR A 24 0.550 3.748 -6.808 1.00 0.00 C ATOM 302 OG1 THR A 24 0.556 2.687 -7.746 1.00 0.00 O ATOM 303 CG2 THR A 24 0.689 5.044 -7.586 1.00 0.00 C ATOM 0 H THR A 24 0.439 2.494 -4.386 1.00 0.00 H new ATOM 0 HA THR A 24 2.593 3.330 -6.235 1.00 0.00 H new ATOM 0 HB THR A 24 -0.384 3.785 -6.247 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.146 2.836 -8.413 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.118 5.119 -8.315 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.637 5.888 -6.899 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.648 5.057 -8.104 1.00 0.00 H new ATOM 311 N GLN A 25 2.574 5.741 -5.479 1.00 0.00 N ATOM 312 CA GLN A 25 2.829 7.022 -4.849 1.00 0.00 C ATOM 313 C GLN A 25 1.591 7.910 -4.950 1.00 0.00 C ATOM 314 O GLN A 25 0.914 7.937 -5.978 1.00 0.00 O ATOM 315 CB GLN A 25 4.027 7.697 -5.523 1.00 0.00 C ATOM 316 CG GLN A 25 4.286 9.110 -5.035 1.00 0.00 C ATOM 317 CD GLN A 25 5.676 9.604 -5.379 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.671 9.118 -4.841 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.752 10.578 -6.279 1.00 0.00 N ATOM 0 H GLN A 25 3.028 5.627 -6.385 1.00 0.00 H new ATOM 0 HA GLN A 25 3.058 6.866 -3.795 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.918 7.093 -5.349 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.862 7.719 -6.600 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.548 9.782 -5.473 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.149 9.147 -3.954 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.901 10.951 -6.700 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.661 10.953 -6.549 1.00 0.00 H new ATOM 328 N GLU A 26 1.306 8.631 -3.876 1.00 0.00 N ATOM 329 CA GLU A 26 0.152 9.520 -3.833 1.00 0.00 C ATOM 330 C GLU A 26 0.346 10.614 -2.790 1.00 0.00 C ATOM 331 O GLU A 26 1.400 10.709 -2.162 1.00 0.00 O ATOM 332 CB GLU A 26 -1.116 8.724 -3.527 1.00 0.00 C ATOM 333 CG GLU A 26 -1.408 7.638 -4.547 1.00 0.00 C ATOM 334 CD GLU A 26 -2.798 7.054 -4.399 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.264 6.915 -3.248 1.00 0.00 O ATOM 336 OE2 GLU A 26 -3.421 6.738 -5.433 1.00 0.00 O ATOM 0 H GLU A 26 1.859 8.618 -3.019 1.00 0.00 H new ATOM 0 HA GLU A 26 0.050 9.992 -4.810 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.022 8.270 -2.541 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -1.964 9.408 -3.483 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.296 8.048 -5.551 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.671 6.841 -4.444 1.00 0.00 H new ATOM 343 N ARG A 27 -0.680 11.437 -2.614 1.00 0.00 N ATOM 344 CA ARG A 27 -0.632 12.528 -1.649 1.00 0.00 C ATOM 345 C ARG A 27 -1.671 12.328 -0.550 1.00 0.00 C ATOM 346 O ARG A 27 -2.781 11.863 -0.810 1.00 0.00 O ATOM 347 CB ARG A 27 -0.869 13.866 -2.352 1.00 0.00 C ATOM 348 CG ARG A 27 0.337 14.364 -3.132 1.00 0.00 C ATOM 349 CD ARG A 27 0.354 15.882 -3.225 1.00 0.00 C ATOM 350 NE ARG A 27 0.858 16.346 -4.517 1.00 0.00 N ATOM 351 CZ ARG A 27 2.139 16.294 -4.882 1.00 0.00 C ATOM 352 NH1 ARG A 27 3.059 15.800 -4.059 1.00 0.00 N ATOM 353 NH2 ARG A 27 2.503 16.738 -6.077 1.00 0.00 N ATOM 0 H ARG A 27 -1.558 11.369 -3.129 1.00 0.00 H new ATOM 0 HA ARG A 27 0.358 12.534 -1.192 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.715 13.765 -3.032 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.145 14.614 -1.609 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.251 14.018 -2.650 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.324 13.937 -4.135 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.654 16.266 -3.070 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.976 16.287 -2.427 1.00 0.00 H new ATOM 0 HE ARG A 27 0.187 16.734 -5.180 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.787 15.456 -3.138 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.036 15.765 -4.349 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.804 17.118 -6.715 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.483 16.699 -6.359 1.00 0.00 H new ATOM 367 N ASN A 28 -1.305 12.680 0.679 1.00 0.00 N ATOM 368 CA ASN A 28 -2.208 12.536 1.815 1.00 0.00 C ATOM 369 C ASN A 28 -2.888 13.862 2.141 1.00 0.00 C ATOM 370 O ASN A 28 -2.695 14.858 1.445 1.00 0.00 O ATOM 371 CB ASN A 28 -1.445 12.024 3.039 1.00 0.00 C ATOM 372 CG ASN A 28 -0.369 12.989 3.498 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.091 13.987 2.835 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.245 12.693 4.637 1.00 0.00 N ATOM 0 H ASN A 28 -0.391 13.066 0.913 1.00 0.00 H new ATOM 0 HA ASN A 28 -2.977 11.811 1.547 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.147 11.853 3.855 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -0.989 11.062 2.803 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.979 13.304 4.994 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.018 11.854 5.155 1.00 0.00 H new ATOM 381 N GLU A 29 -3.683 13.865 3.206 1.00 0.00 N ATOM 382 CA GLU A 29 -4.389 15.068 3.627 1.00 0.00 C ATOM 383 C GLU A 29 -3.405 16.182 3.970 1.00 0.00 C ATOM 384 O GLU A 29 -3.707 17.364 3.802 1.00 0.00 O ATOM 385 CB GLU A 29 -5.279 14.766 4.835 1.00 0.00 C ATOM 386 CG GLU A 29 -6.649 14.222 4.460 1.00 0.00 C ATOM 387 CD GLU A 29 -7.727 14.628 5.446 1.00 0.00 C ATOM 388 OE1 GLU A 29 -7.421 14.731 6.652 1.00 0.00 O ATOM 389 OE2 GLU A 29 -8.879 14.841 5.011 1.00 0.00 O ATOM 0 H GLU A 29 -3.854 13.048 3.792 1.00 0.00 H new ATOM 0 HA GLU A 29 -5.015 15.402 2.799 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.774 14.044 5.477 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.406 15.677 5.419 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.918 14.579 3.466 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.602 13.134 4.406 1.00 0.00 H new ATOM 396 N ASN A 30 -2.227 15.798 4.451 1.00 0.00 N ATOM 397 CA ASN A 30 -1.199 16.765 4.817 1.00 0.00 C ATOM 398 C ASN A 30 -0.514 17.331 3.577 1.00 0.00 C ATOM 399 O ASN A 30 -0.044 18.469 3.581 1.00 0.00 O ATOM 400 CB ASN A 30 -0.161 16.112 5.734 1.00 0.00 C ATOM 401 CG ASN A 30 -0.656 15.971 7.159 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.164 14.921 7.551 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.511 17.033 7.944 1.00 0.00 N ATOM 0 H ASN A 30 -1.961 14.824 4.596 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.681 17.586 5.348 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.097 15.128 5.343 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.752 16.707 5.727 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.827 16.998 8.913 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.084 17.884 7.577 1.00 0.00 H new ATOM 410 N GLY A 31 -0.460 16.532 2.514 1.00 0.00 N ATOM 411 CA GLY A 31 0.169 16.976 1.283 1.00 0.00 C ATOM 412 C GLY A 31 1.514 16.314 1.018 1.00 0.00 C ATOM 413 O GLY A 31 2.132 16.560 -0.018 1.00 0.00 O ATOM 0 H GLY A 31 -0.840 15.586 2.484 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.500 16.770 0.447 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.306 18.057 1.323 1.00 0.00 H new ATOM 417 N HIS A 32 1.973 15.473 1.945 1.00 0.00 N ATOM 418 CA HIS A 32 3.250 14.788 1.783 1.00 0.00 C ATOM 419 C HIS A 32 3.085 13.537 0.922 1.00 0.00 C ATOM 420 O HIS A 32 2.019 12.920 0.906 1.00 0.00 O ATOM 421 CB HIS A 32 3.830 14.421 3.153 1.00 0.00 C ATOM 422 CG HIS A 32 5.090 15.160 3.484 1.00 0.00 C ATOM 423 ND1 HIS A 32 5.216 16.528 3.357 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.285 14.716 3.940 1.00 0.00 C ATOM 425 CE1 HIS A 32 6.434 16.892 3.720 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.101 15.811 4.078 1.00 0.00 N ATOM 0 H HIS A 32 1.481 15.252 2.811 1.00 0.00 H new ATOM 0 HA HIS A 32 3.942 15.461 1.278 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.085 14.626 3.921 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.028 13.350 3.180 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.547 13.691 4.155 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.818 17.902 3.723 1.00 0.00 H new ATOM 0 HE2 HIS A 32 8.067 15.792 4.405 1.00 0.00 H new ATOM 435 N THR A 33 4.143 13.169 0.207 1.00 0.00 N ATOM 436 CA THR A 33 4.105 11.993 -0.654 1.00 0.00 C ATOM 437 C THR A 33 4.003 10.715 0.169 1.00 0.00 C ATOM 438 O THR A 33 4.798 10.482 1.079 1.00 0.00 O ATOM 439 CB THR A 33 5.347 11.938 -1.545 1.00 0.00 C ATOM 440 OG1 THR A 33 5.471 13.125 -2.308 1.00 0.00 O ATOM 441 CG2 THR A 33 5.337 10.770 -2.511 1.00 0.00 C ATOM 0 H THR A 33 5.034 13.666 0.207 1.00 0.00 H new ATOM 0 HA THR A 33 3.219 12.071 -1.284 1.00 0.00 H new ATOM 0 HB THR A 33 6.188 11.819 -0.862 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.272 13.071 -2.870 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.245 10.788 -3.114 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.292 9.836 -1.952 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.467 10.845 -3.163 1.00 0.00 H new ATOM 449 N VAL A 34 3.020 9.889 -0.164 1.00 0.00 N ATOM 450 CA VAL A 34 2.805 8.629 0.531 1.00 0.00 C ATOM 451 C VAL A 34 2.562 7.502 -0.462 1.00 0.00 C ATOM 452 O VAL A 34 2.431 7.740 -1.660 1.00 0.00 O ATOM 453 CB VAL A 34 1.609 8.715 1.497 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.906 9.682 2.633 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.349 9.127 0.751 1.00 0.00 C ATOM 0 H VAL A 34 2.356 10.072 -0.916 1.00 0.00 H new ATOM 0 HA VAL A 34 3.707 8.422 1.106 1.00 0.00 H new ATOM 0 HB VAL A 34 1.442 7.728 1.928 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.049 9.729 3.305 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.781 9.338 3.185 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.102 10.674 2.225 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.486 9.183 1.450 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.502 10.103 0.290 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.127 8.391 -0.022 1.00 0.00 H new ATOM 465 N TYR A 35 2.504 6.277 0.038 1.00 0.00 N ATOM 466 CA TYR A 35 2.272 5.115 -0.814 1.00 0.00 C ATOM 467 C TYR A 35 0.947 4.452 -0.458 1.00 0.00 C ATOM 468 O TYR A 35 0.702 4.120 0.700 1.00 0.00 O ATOM 469 CB TYR A 35 3.419 4.110 -0.675 1.00 0.00 C ATOM 470 CG TYR A 35 4.790 4.746 -0.624 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.189 5.661 -1.590 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.686 4.430 0.390 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.442 6.243 -1.547 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.940 5.008 0.440 1.00 0.00 C ATOM 475 CZ TYR A 35 7.314 5.914 -0.530 1.00 0.00 C ATOM 476 OH TYR A 35 8.561 6.492 -0.483 1.00 0.00 O ATOM 0 H TYR A 35 2.614 6.059 1.028 1.00 0.00 H new ATOM 0 HA TYR A 35 2.228 5.452 -1.850 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.267 3.524 0.232 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.383 3.415 -1.514 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.509 5.922 -2.388 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.397 3.721 1.152 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.737 6.952 -2.306 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.624 4.751 1.235 1.00 0.00 H new ATOM 0 HH TYR A 35 9.049 6.153 0.296 1.00 0.00 H new ATOM 486 N TYR A 36 0.087 4.271 -1.458 1.00 0.00 N ATOM 487 CA TYR A 36 -1.219 3.655 -1.236 1.00 0.00 C ATOM 488 C TYR A 36 -1.414 2.426 -2.118 1.00 0.00 C ATOM 489 O TYR A 36 -0.666 2.200 -3.069 1.00 0.00 O ATOM 490 CB TYR A 36 -2.332 4.672 -1.500 1.00 0.00 C ATOM 491 CG TYR A 36 -2.807 5.385 -0.254 1.00 0.00 C ATOM 492 CD1 TYR A 36 -2.012 6.338 0.368 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.049 5.104 0.300 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.441 6.992 1.508 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.486 5.753 1.438 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.679 6.696 2.038 1.00 0.00 C ATOM 497 OH TYR A 36 -4.110 7.344 3.173 1.00 0.00 O ATOM 0 H TYR A 36 0.269 4.540 -2.425 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.264 3.332 -0.196 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.975 5.411 -2.218 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.177 4.162 -1.961 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.042 6.572 -0.046 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.684 4.366 -0.167 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.810 7.730 1.981 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.455 5.523 1.856 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.003 7.021 3.415 1.00 0.00 H new ATOM 507 N CYS A 37 -2.428 1.632 -1.784 1.00 0.00 N ATOM 508 CA CYS A 37 -2.735 0.413 -2.533 1.00 0.00 C ATOM 509 C CYS A 37 -3.897 0.639 -3.493 1.00 0.00 C ATOM 510 O CYS A 37 -4.935 1.183 -3.115 1.00 0.00 O ATOM 511 CB CYS A 37 -3.077 -0.729 -1.571 1.00 0.00 C ATOM 512 SG CYS A 37 -1.618 -1.531 -0.834 1.00 0.00 S ATOM 0 H CYS A 37 -3.053 1.810 -0.998 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.852 0.145 -3.113 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.709 -0.342 -0.772 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.661 -1.479 -2.105 1.00 0.00 H new ATOM 517 N ARG A 38 -3.710 0.217 -4.740 1.00 0.00 N ATOM 518 CA ARG A 38 -4.734 0.371 -5.764 1.00 0.00 C ATOM 519 C ARG A 38 -5.017 -0.960 -6.451 1.00 0.00 C ATOM 520 O ARG A 38 -4.111 -1.605 -6.978 1.00 0.00 O ATOM 521 CB ARG A 38 -4.296 1.408 -6.800 1.00 0.00 C ATOM 522 CG ARG A 38 -3.998 2.772 -6.202 1.00 0.00 C ATOM 523 CD ARG A 38 -5.249 3.408 -5.620 1.00 0.00 C ATOM 524 NE ARG A 38 -5.199 4.867 -5.683 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.126 5.670 -5.159 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.180 5.164 -4.525 1.00 0.00 N ATOM 527 NH2 ARG A 38 -5.998 6.985 -5.267 1.00 0.00 N ATOM 0 H ARG A 38 -2.855 -0.235 -5.065 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.649 0.714 -5.281 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.407 1.043 -7.314 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.079 1.512 -7.551 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.243 2.672 -5.423 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.580 3.424 -6.969 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.124 3.051 -6.163 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.367 3.093 -4.583 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.406 5.298 -6.157 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.285 4.153 -4.436 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.883 5.787 -4.128 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.192 7.381 -5.750 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.706 7.601 -4.867 1.00 0.00 H new ATOM 541 N ALA A 39 -6.282 -1.363 -6.441 1.00 0.00 N ATOM 542 CA ALA A 39 -6.689 -2.617 -7.061 1.00 0.00 C ATOM 543 C ALA A 39 -6.620 -2.523 -8.582 1.00 0.00 C ATOM 544 O ALA A 39 -7.648 -2.173 -9.199 1.00 0.00 O ATOM 545 CB ALA A 39 -8.094 -2.996 -6.616 1.00 0.00 C ATOM 546 OXT ALA A 39 -5.538 -2.799 -9.143 1.00 0.00 O ATOM 0 H ALA A 39 -7.044 -0.839 -6.010 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.997 -3.395 -6.738 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.384 -3.935 -7.087 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.113 -3.113 -5.532 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.792 -2.212 -6.909 1.00 0.00 H new TER 552 ALA A 39