USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 296 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 2 SER OG : rot 26:sc= 0.252 USER MOD Set 1.2: A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 1 ASN N :NH3+ -171:sc= 0 (180deg=-0.0423) USER MOD Set 2.2: A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ASN : amide:sc= -0.0178 X(o=-0.018,f=-0.018) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -11:sc= 0.427 USER MOD Single : A 10 TYR OH : rot 106:sc= 0.199 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0095 X(o=-0.0095,f=0) USER MOD Single : A 22 HIS :FLIP no HE2:sc= -2.37 F(o=-8!,f=-2.4) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 30:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.215 USER MOD Single : A 32 ASN : amide:sc= -0.935! C(o=-0.93!,f=-12!) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot -129:sc= 0.519 USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0325 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -6.908 13.059 -0.686 1.00 0.00 N ATOM 2 CA ASN A 1 -7.975 12.093 -0.887 1.00 0.00 C ATOM 3 C ASN A 1 -7.420 10.873 -1.625 1.00 0.00 C ATOM 4 O ASN A 1 -6.768 11.013 -2.659 1.00 0.00 O ATOM 5 CB ASN A 1 -9.104 12.686 -1.733 1.00 0.00 C ATOM 6 CG ASN A 1 -9.762 13.867 -1.018 1.00 0.00 C ATOM 7 OD1 ASN A 1 -9.413 15.019 -1.218 1.00 0.00 O ATOM 8 ND2 ASN A 1 -10.730 13.519 -0.176 1.00 0.00 N ATOM 0 H1 ASN A 1 -7.240 13.817 -0.056 1.00 0.00 H new ATOM 0 H2 ASN A 1 -6.088 12.586 -0.256 1.00 0.00 H new ATOM 0 H3 ASN A 1 -6.632 13.467 -1.602 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.367 11.815 0.091 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -8.709 13.013 -2.695 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -9.851 11.919 -1.939 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -11.231 14.235 0.350 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -10.972 12.535 -0.056 1.00 0.00 H new ATOM 16 N SER A 2 -7.699 9.706 -1.066 1.00 0.00 N ATOM 17 CA SER A 2 -7.251 8.461 -1.670 1.00 0.00 C ATOM 18 C SER A 2 -8.252 8.006 -2.733 1.00 0.00 C ATOM 19 O SER A 2 -9.457 7.982 -2.488 1.00 0.00 O ATOM 20 CB SER A 2 -7.070 7.371 -0.611 1.00 0.00 C ATOM 21 OG SER A 2 -6.616 6.146 -1.180 1.00 0.00 O ATOM 0 H SER A 2 -8.229 9.595 -0.202 1.00 0.00 H new ATOM 0 HA SER A 2 -6.284 8.637 -2.142 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.355 7.709 0.139 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.017 7.204 -0.097 1.00 0.00 H new ATOM 0 HG SER A 2 -6.127 6.332 -2.009 1.00 0.00 H new ATOM 27 N TYR A 3 -7.714 7.656 -3.894 1.00 0.00 N ATOM 28 CA TYR A 3 -8.547 7.234 -5.006 1.00 0.00 C ATOM 29 C TYR A 3 -8.049 5.912 -5.593 1.00 0.00 C ATOM 30 O TYR A 3 -6.846 5.715 -5.757 1.00 0.00 O ATOM 31 CB TYR A 3 -8.419 8.329 -6.068 1.00 0.00 C ATOM 32 CG TYR A 3 -8.972 7.934 -7.439 1.00 0.00 C ATOM 33 CD1 TYR A 3 -10.327 8.014 -7.686 1.00 0.00 C ATOM 34 CD2 TYR A 3 -8.115 7.498 -8.428 1.00 0.00 C ATOM 35 CE1 TYR A 3 -10.847 7.642 -8.976 1.00 0.00 C ATOM 36 CE2 TYR A 3 -8.634 7.126 -9.719 1.00 0.00 C ATOM 37 CZ TYR A 3 -9.975 7.217 -9.929 1.00 0.00 C ATOM 38 OH TYR A 3 -10.466 6.865 -11.148 1.00 0.00 O ATOM 0 H TYR A 3 -6.712 7.657 -4.087 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.576 7.086 -4.680 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.941 9.221 -5.720 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.368 8.596 -6.175 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.998 8.356 -6.912 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.054 7.436 -8.234 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.906 7.699 -9.182 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.974 6.783 -10.502 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.729 6.583 -11.729 1.00 0.00 H new ATOM 48 N PRO A 4 -8.961 4.984 -5.918 1.00 0.00 N ATOM 49 CA PRO A 4 -8.565 3.732 -6.566 1.00 0.00 C ATOM 50 C PRO A 4 -8.073 3.948 -7.988 1.00 0.00 C ATOM 51 O PRO A 4 -8.852 4.305 -8.870 1.00 0.00 O ATOM 52 CB PRO A 4 -9.839 2.887 -6.528 1.00 0.00 C ATOM 53 CG PRO A 4 -10.943 3.906 -6.518 1.00 0.00 C ATOM 54 CD PRO A 4 -10.418 5.050 -5.700 1.00 0.00 C ATOM 0 HA PRO A 4 -7.725 3.253 -6.062 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.909 2.229 -7.394 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.872 2.252 -5.643 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -11.191 4.227 -7.530 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.853 3.495 -6.081 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.831 6.003 -6.030 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.672 4.940 -4.646 1.00 0.00 H new ATOM 62 N GLY A 5 -6.781 3.724 -8.173 1.00 0.00 N ATOM 63 CA GLY A 5 -6.163 3.941 -9.470 1.00 0.00 C ATOM 64 C GLY A 5 -4.801 3.247 -9.551 1.00 0.00 C ATOM 65 O GLY A 5 -4.147 3.036 -8.532 1.00 0.00 O ATOM 0 H GLY A 5 -6.145 3.395 -7.447 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -6.816 3.562 -10.256 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.042 5.010 -9.645 1.00 0.00 H new ATOM 69 N CYS A 6 -4.415 2.914 -10.774 1.00 0.00 N ATOM 70 CA CYS A 6 -3.144 2.247 -11.001 1.00 0.00 C ATOM 71 C CYS A 6 -2.989 2.007 -12.504 1.00 0.00 C ATOM 72 O CYS A 6 -3.500 1.022 -13.035 1.00 0.00 O ATOM 73 CB CYS A 6 -3.036 0.947 -10.202 1.00 0.00 C ATOM 74 SG CYS A 6 -1.589 0.850 -9.086 1.00 0.00 S ATOM 0 H CYS A 6 -4.960 3.093 -11.618 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.330 2.881 -10.649 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.943 0.825 -9.610 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.996 0.110 -10.900 1.00 0.00 H new ATOM 79 N PRO A 7 -2.285 2.899 -13.214 1.00 0.00 N ATOM 80 CA PRO A 7 -2.128 2.754 -14.664 1.00 0.00 C ATOM 81 C PRO A 7 -1.258 1.565 -15.033 1.00 0.00 C ATOM 82 O PRO A 7 -0.889 0.769 -14.171 1.00 0.00 O ATOM 83 CB PRO A 7 -1.490 4.078 -15.093 1.00 0.00 C ATOM 84 CG PRO A 7 -0.744 4.527 -13.870 1.00 0.00 C ATOM 85 CD PRO A 7 -1.592 4.098 -12.708 1.00 0.00 C ATOM 0 HA PRO A 7 -3.076 2.560 -15.165 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -0.821 3.943 -15.943 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.243 4.807 -15.393 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.245 4.072 -13.824 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.598 5.607 -13.873 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.986 3.872 -11.831 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.297 4.876 -12.416 1.00 0.00 H new ATOM 93 N SER A 8 -0.951 1.474 -16.319 1.00 0.00 N ATOM 94 CA SER A 8 -0.152 0.368 -16.821 1.00 0.00 C ATOM 95 C SER A 8 1.269 0.454 -16.263 1.00 0.00 C ATOM 96 O SER A 8 1.976 -0.550 -16.197 1.00 0.00 O ATOM 97 CB SER A 8 -0.121 0.362 -18.351 1.00 0.00 C ATOM 98 OG SER A 8 0.347 1.600 -18.881 1.00 0.00 O ATOM 0 H SER A 8 -1.241 2.147 -17.028 1.00 0.00 H new ATOM 0 HA SER A 8 -0.610 -0.564 -16.489 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.522 -0.447 -18.697 1.00 0.00 H new ATOM 0 HB3 SER A 8 -1.122 0.159 -18.733 1.00 0.00 H new ATOM 0 HG SER A 8 0.354 1.555 -19.860 1.00 0.00 H new ATOM 104 N SER A 9 1.645 1.663 -15.872 1.00 0.00 N ATOM 105 CA SER A 9 2.970 1.892 -15.318 1.00 0.00 C ATOM 106 C SER A 9 3.048 1.326 -13.899 1.00 0.00 C ATOM 107 O SER A 9 4.128 1.252 -13.315 1.00 0.00 O ATOM 108 CB SER A 9 3.315 3.382 -15.316 1.00 0.00 C ATOM 109 OG SER A 9 4.478 3.659 -14.540 1.00 0.00 O ATOM 0 H SER A 9 1.056 2.494 -15.928 1.00 0.00 H new ATOM 0 HA SER A 9 3.698 1.379 -15.947 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.474 3.719 -16.340 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.472 3.949 -14.921 1.00 0.00 H new ATOM 0 HG SER A 9 4.723 2.863 -14.023 1.00 0.00 H new ATOM 115 N TYR A 10 1.889 0.943 -13.383 1.00 0.00 N ATOM 116 CA TYR A 10 1.814 0.379 -12.047 1.00 0.00 C ATOM 117 C TYR A 10 1.048 -0.946 -12.053 1.00 0.00 C ATOM 118 O TYR A 10 -0.151 -0.975 -11.780 1.00 0.00 O ATOM 119 CB TYR A 10 1.045 1.396 -11.203 1.00 0.00 C ATOM 120 CG TYR A 10 1.856 2.638 -10.831 1.00 0.00 C ATOM 121 CD1 TYR A 10 2.209 3.549 -11.806 1.00 0.00 C ATOM 122 CD2 TYR A 10 2.236 2.848 -9.522 1.00 0.00 C ATOM 123 CE1 TYR A 10 2.973 4.719 -11.457 1.00 0.00 C ATOM 124 CE2 TYR A 10 3.001 4.017 -9.172 1.00 0.00 C ATOM 125 CZ TYR A 10 3.331 4.894 -10.157 1.00 0.00 C ATOM 126 OH TYR A 10 4.053 5.999 -9.827 1.00 0.00 O ATOM 0 H TYR A 10 0.994 1.013 -13.867 1.00 0.00 H new ATOM 0 HA TYR A 10 2.812 0.182 -11.657 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.155 1.707 -11.750 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.704 0.910 -10.289 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.912 3.384 -12.831 1.00 0.00 H new ATOM 0 HD2 TYR A 10 1.960 2.135 -8.759 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.255 5.440 -12.210 1.00 0.00 H new ATOM 0 HE2 TYR A 10 3.305 4.193 -8.151 1.00 0.00 H new ATOM 0 HH TYR A 10 3.477 6.637 -9.356 1.00 0.00 H new ATOM 136 N ASP A 11 1.773 -2.010 -12.367 1.00 0.00 N ATOM 137 CA ASP A 11 1.160 -3.322 -12.487 1.00 0.00 C ATOM 138 C ASP A 11 0.949 -3.913 -11.092 1.00 0.00 C ATOM 139 O ASP A 11 1.573 -4.911 -10.735 1.00 0.00 O ATOM 140 CB ASP A 11 2.058 -4.278 -13.275 1.00 0.00 C ATOM 141 CG ASP A 11 1.462 -5.664 -13.529 1.00 0.00 C ATOM 142 OD1 ASP A 11 2.166 -6.683 -13.467 1.00 0.00 O ATOM 143 OD2 ASP A 11 0.202 -5.674 -13.803 1.00 0.00 O ATOM 0 H ASP A 11 2.778 -1.990 -12.542 1.00 0.00 H new ATOM 0 HA ASP A 11 0.211 -3.204 -13.010 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.296 -3.820 -14.235 1.00 0.00 H new ATOM 0 HB3 ASP A 11 2.998 -4.397 -12.736 1.00 0.00 H new ATOM 149 N GLY A 12 0.067 -3.271 -10.340 1.00 0.00 N ATOM 150 CA GLY A 12 -0.312 -3.779 -9.032 1.00 0.00 C ATOM 151 C GLY A 12 0.350 -2.969 -7.916 1.00 0.00 C ATOM 152 O GLY A 12 -0.240 -2.767 -6.856 1.00 0.00 O ATOM 0 H GLY A 12 -0.396 -2.404 -10.611 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.396 -3.738 -8.922 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.022 -4.826 -8.947 1.00 0.00 H new ATOM 156 N TYR A 13 1.569 -2.526 -8.193 1.00 0.00 N ATOM 157 CA TYR A 13 2.337 -1.785 -7.207 1.00 0.00 C ATOM 158 C TYR A 13 2.208 -2.420 -5.821 1.00 0.00 C ATOM 159 O TYR A 13 2.192 -1.718 -4.812 1.00 0.00 O ATOM 160 CB TYR A 13 1.731 -0.380 -7.170 1.00 0.00 C ATOM 161 CG TYR A 13 2.711 0.707 -6.724 1.00 0.00 C ATOM 162 CD1 TYR A 13 3.921 0.852 -7.369 1.00 0.00 C ATOM 163 CD2 TYR A 13 2.383 1.543 -5.676 1.00 0.00 C ATOM 164 CE1 TYR A 13 4.843 1.876 -6.951 1.00 0.00 C ATOM 165 CE2 TYR A 13 3.305 2.567 -5.256 1.00 0.00 C ATOM 166 CZ TYR A 13 4.489 2.683 -5.915 1.00 0.00 C ATOM 167 OH TYR A 13 5.360 3.650 -5.518 1.00 0.00 O ATOM 0 H TYR A 13 2.043 -2.666 -9.085 1.00 0.00 H new ATOM 0 HA TYR A 13 3.395 -1.778 -7.471 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.355 -0.131 -8.162 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.875 -0.382 -6.496 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.177 0.197 -8.188 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.435 1.429 -5.171 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.793 2.000 -7.449 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.062 3.227 -4.437 1.00 0.00 H new ATOM 0 HH TYR A 13 4.974 4.150 -4.769 1.00 0.00 H new ATOM 177 N CYS A 14 2.121 -3.742 -5.817 1.00 0.00 N ATOM 178 CA CYS A 14 1.981 -4.479 -4.573 1.00 0.00 C ATOM 179 C CYS A 14 2.586 -5.870 -4.768 1.00 0.00 C ATOM 180 O CYS A 14 2.291 -6.548 -5.752 1.00 0.00 O ATOM 181 CB CYS A 14 0.521 -4.550 -4.118 1.00 0.00 C ATOM 182 SG CYS A 14 0.131 -3.554 -2.633 1.00 0.00 S ATOM 0 H CYS A 14 2.145 -4.322 -6.656 1.00 0.00 H new ATOM 0 HA CYS A 14 2.516 -3.960 -3.778 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.117 -4.220 -4.938 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.268 -5.591 -3.917 1.00 0.00 H new ATOM 187 N LEU A 15 3.421 -6.257 -3.815 1.00 0.00 N ATOM 188 CA LEU A 15 4.050 -7.566 -3.856 1.00 0.00 C ATOM 189 C LEU A 15 3.667 -8.350 -2.599 1.00 0.00 C ATOM 190 O LEU A 15 3.405 -7.761 -1.552 1.00 0.00 O ATOM 191 CB LEU A 15 5.560 -7.430 -4.060 1.00 0.00 C ATOM 192 CG LEU A 15 6.043 -6.088 -4.615 1.00 0.00 C ATOM 193 CD1 LEU A 15 6.538 -5.176 -3.491 1.00 0.00 C ATOM 194 CD2 LEU A 15 7.107 -6.294 -5.697 1.00 0.00 C ATOM 0 H LEU A 15 3.677 -5.686 -3.009 1.00 0.00 H new ATOM 0 HA LEU A 15 3.687 -8.136 -4.711 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.053 -7.604 -3.104 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.888 -8.220 -4.736 1.00 0.00 H new ATOM 0 HG LEU A 15 5.197 -5.588 -5.086 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.875 -4.229 -3.913 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.726 -4.991 -2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.366 -5.657 -2.970 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.434 -5.325 -6.075 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.960 -6.824 -5.273 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.686 -6.879 -6.514 1.00 0.00 H new ATOM 206 N ASN A 16 3.647 -9.666 -2.745 1.00 0.00 N ATOM 207 CA ASN A 16 3.393 -10.542 -1.613 1.00 0.00 C ATOM 208 C ASN A 16 2.085 -10.125 -0.937 1.00 0.00 C ATOM 209 O ASN A 16 2.064 -9.846 0.261 1.00 0.00 O ATOM 210 CB ASN A 16 4.514 -10.443 -0.577 1.00 0.00 C ATOM 211 CG ASN A 16 5.885 -10.606 -1.237 1.00 0.00 C ATOM 212 OD1 ASN A 16 6.128 -11.520 -2.006 1.00 0.00 O ATOM 213 ND2 ASN A 16 6.765 -9.670 -0.892 1.00 0.00 N ATOM 0 H ASN A 16 3.803 -10.148 -3.630 1.00 0.00 H new ATOM 0 HA ASN A 16 3.335 -11.565 -1.984 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.462 -9.479 -0.071 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.379 -11.211 0.185 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.709 -9.691 -1.277 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.496 -8.931 -0.242 1.00 0.00 H new ATOM 220 N GLY A 17 1.028 -10.096 -1.733 1.00 0.00 N ATOM 221 CA GLY A 17 -0.302 -9.845 -1.203 1.00 0.00 C ATOM 222 C GLY A 17 -0.514 -8.354 -0.936 1.00 0.00 C ATOM 223 O GLY A 17 0.022 -7.809 0.028 1.00 0.00 O ATOM 0 H GLY A 17 1.064 -10.242 -2.742 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.052 -10.202 -1.909 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.441 -10.407 -0.279 1.00 0.00 H new ATOM 227 N GLY A 18 -1.296 -7.734 -1.808 1.00 0.00 N ATOM 228 CA GLY A 18 -1.673 -6.344 -1.620 1.00 0.00 C ATOM 229 C GLY A 18 -2.441 -5.815 -2.833 1.00 0.00 C ATOM 230 O GLY A 18 -2.317 -6.352 -3.933 1.00 0.00 O ATOM 0 H GLY A 18 -1.679 -8.170 -2.647 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.288 -6.248 -0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.780 -5.740 -1.459 1.00 0.00 H new ATOM 234 N VAL A 19 -3.215 -4.768 -2.593 1.00 0.00 N ATOM 235 CA VAL A 19 -3.969 -4.134 -3.661 1.00 0.00 C ATOM 236 C VAL A 19 -3.557 -2.664 -3.767 1.00 0.00 C ATOM 237 O VAL A 19 -3.131 -2.062 -2.783 1.00 0.00 O ATOM 238 CB VAL A 19 -5.469 -4.317 -3.422 1.00 0.00 C ATOM 239 CG1 VAL A 19 -5.955 -3.431 -2.274 1.00 0.00 C ATOM 240 CG2 VAL A 19 -6.264 -4.045 -4.701 1.00 0.00 C ATOM 0 H VAL A 19 -3.337 -4.342 -1.674 1.00 0.00 H new ATOM 0 HA VAL A 19 -3.745 -4.605 -4.618 1.00 0.00 H new ATOM 0 HB VAL A 19 -5.639 -5.355 -3.136 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.024 -3.581 -2.126 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -5.422 -3.694 -1.360 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -5.766 -2.385 -2.516 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.327 -4.182 -4.504 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.085 -3.021 -5.030 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.947 -4.738 -5.481 1.00 0.00 H new ATOM 250 N CYS A 20 -3.697 -2.129 -4.971 1.00 0.00 N ATOM 251 CA CYS A 20 -3.189 -0.799 -5.264 1.00 0.00 C ATOM 252 C CYS A 20 -4.249 0.222 -4.848 1.00 0.00 C ATOM 253 O CYS A 20 -5.446 -0.032 -4.977 1.00 0.00 O ATOM 254 CB CYS A 20 -2.801 -0.654 -6.737 1.00 0.00 C ATOM 255 SG CYS A 20 -2.196 1.008 -7.209 1.00 0.00 S ATOM 0 H CYS A 20 -4.155 -2.593 -5.756 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.275 -0.622 -4.697 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.028 -1.386 -6.969 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.667 -0.899 -7.352 1.00 0.00 H new ATOM 260 N MET A 21 -3.772 1.357 -4.359 1.00 0.00 N ATOM 261 CA MET A 21 -4.652 2.476 -4.071 1.00 0.00 C ATOM 262 C MET A 21 -3.920 3.809 -4.248 1.00 0.00 C ATOM 263 O MET A 21 -2.928 4.071 -3.570 1.00 0.00 O ATOM 264 CB MET A 21 -5.168 2.365 -2.635 1.00 0.00 C ATOM 265 CG MET A 21 -6.278 1.318 -2.531 1.00 0.00 C ATOM 266 SD MET A 21 -7.243 1.594 -1.056 1.00 0.00 S ATOM 267 CE MET A 21 -8.404 2.805 -1.668 1.00 0.00 C ATOM 0 H MET A 21 -2.787 1.526 -4.155 1.00 0.00 H new ATOM 0 HA MET A 21 -5.488 2.445 -4.770 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.347 2.097 -1.970 1.00 0.00 H new ATOM 0 HB3 MET A 21 -5.544 3.333 -2.304 1.00 0.00 H new ATOM 0 HG2 MET A 21 -6.920 1.369 -3.410 1.00 0.00 H new ATOM 0 HG3 MET A 21 -5.845 0.318 -2.510 1.00 0.00 H new ATOM 0 HE1 MET A 21 -9.087 3.091 -0.868 1.00 0.00 H new ATOM 0 HE2 MET A 21 -7.863 3.685 -2.014 1.00 0.00 H new ATOM 0 HE3 MET A 21 -8.972 2.379 -2.495 1.00 0.00 H new ATOM 277 N HIS A 22 -4.439 4.616 -5.163 1.00 0.00 N ATOM 278 CA HIS A 22 -3.765 5.844 -5.546 1.00 0.00 C ATOM 279 C HIS A 22 -4.080 6.941 -4.528 1.00 0.00 C ATOM 280 O HIS A 22 -5.036 6.828 -3.762 1.00 0.00 O ATOM 281 CB HIS A 22 -4.130 6.241 -6.977 1.00 0.00 C ATOM 282 CG HIS A 22 -3.408 7.468 -7.478 1.00 0.00 C ATOM 283 ND1 HIS A 22 -2.077 7.757 -7.535 1.00 0.00 N flip ATOM 284 CD2 HIS A 22 -4.069 8.568 -7.996 1.00 0.00 C flip ATOM 285 CE1 HIS A 22 -1.932 8.968 -8.059 1.00 0.00 C flip ATOM 286 NE2 HIS A 22 -3.166 9.472 -8.346 1.00 0.00 N flip ATOM 0 H HIS A 22 -5.318 4.443 -5.650 1.00 0.00 H new ATOM 0 HA HIS A 22 -2.686 5.688 -5.538 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -3.910 5.406 -7.642 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -5.204 6.417 -7.031 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -1.320 7.146 -7.227 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -5.139 8.672 -8.098 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -0.992 9.471 -8.230 1.00 0.00 H new ATOM 294 N ILE A 23 -3.257 7.980 -4.552 1.00 0.00 N ATOM 295 CA ILE A 23 -3.503 9.149 -3.724 1.00 0.00 C ATOM 296 C ILE A 23 -3.550 10.396 -4.610 1.00 0.00 C ATOM 297 O ILE A 23 -2.919 10.436 -5.664 1.00 0.00 O ATOM 298 CB ILE A 23 -2.473 9.233 -2.597 1.00 0.00 C ATOM 299 CG1 ILE A 23 -1.625 7.962 -2.532 1.00 0.00 C ATOM 300 CG2 ILE A 23 -3.148 9.540 -1.259 1.00 0.00 C ATOM 301 CD1 ILE A 23 -0.484 8.114 -1.525 1.00 0.00 C ATOM 0 H ILE A 23 -2.420 8.036 -5.132 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.473 9.071 -3.233 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.797 10.060 -2.814 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -2.252 7.116 -2.251 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.217 7.742 -3.519 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.393 9.594 -0.475 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -3.671 10.494 -1.326 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -3.861 8.751 -1.022 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.103 7.196 -1.499 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.155 8.945 -1.822 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.896 8.309 -0.535 1.00 0.00 H new ATOM 313 N GLU A 24 -4.304 11.383 -4.149 1.00 0.00 N ATOM 314 CA GLU A 24 -4.483 12.606 -4.911 1.00 0.00 C ATOM 315 C GLU A 24 -3.956 13.805 -4.122 1.00 0.00 C ATOM 316 O GLU A 24 -4.178 14.953 -4.507 1.00 0.00 O ATOM 317 CB GLU A 24 -5.951 12.804 -5.293 1.00 0.00 C ATOM 318 CG GLU A 24 -6.488 11.589 -6.052 1.00 0.00 C ATOM 319 CD GLU A 24 -7.930 11.821 -6.510 1.00 0.00 C ATOM 320 OE1 GLU A 24 -8.204 11.818 -7.720 1.00 0.00 O ATOM 321 OE2 GLU A 24 -8.781 12.009 -5.559 1.00 0.00 O ATOM 0 H GLU A 24 -4.798 11.360 -3.257 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.909 12.523 -5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.546 12.968 -4.394 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.053 13.697 -5.910 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.856 11.388 -6.917 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -6.443 10.707 -5.412 1.00 0.00 H new ATOM 329 N SER A 25 -3.269 13.500 -3.031 1.00 0.00 N ATOM 330 CA SER A 25 -2.691 14.539 -2.195 1.00 0.00 C ATOM 331 C SER A 25 -1.385 15.042 -2.814 1.00 0.00 C ATOM 332 O SER A 25 -1.089 16.234 -2.763 1.00 0.00 O ATOM 333 CB SER A 25 -2.443 14.028 -0.775 1.00 0.00 C ATOM 334 OG SER A 25 -3.625 13.495 -0.185 1.00 0.00 O ATOM 0 H SER A 25 -3.099 12.548 -2.706 1.00 0.00 H new ATOM 0 HA SER A 25 -3.400 15.365 -2.136 1.00 0.00 H new ATOM 0 HB2 SER A 25 -1.670 13.260 -0.796 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.065 14.843 -0.157 1.00 0.00 H new ATOM 0 HG SER A 25 -3.424 13.178 0.720 1.00 0.00 H new ATOM 340 N LEU A 26 -0.640 14.107 -3.385 1.00 0.00 N ATOM 341 CA LEU A 26 0.622 14.442 -4.023 1.00 0.00 C ATOM 342 C LEU A 26 0.692 13.765 -5.393 1.00 0.00 C ATOM 343 O LEU A 26 1.764 13.670 -5.988 1.00 0.00 O ATOM 344 CB LEU A 26 1.796 14.096 -3.105 1.00 0.00 C ATOM 345 CG LEU A 26 2.613 15.281 -2.586 1.00 0.00 C ATOM 346 CD1 LEU A 26 3.494 14.863 -1.406 1.00 0.00 C ATOM 347 CD2 LEU A 26 3.427 15.921 -3.711 1.00 0.00 C ATOM 0 H LEU A 26 -0.886 13.118 -3.419 1.00 0.00 H new ATOM 0 HA LEU A 26 0.688 15.516 -4.194 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.411 13.543 -2.248 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.466 13.425 -3.642 1.00 0.00 H new ATOM 0 HG LEU A 26 1.921 16.039 -2.219 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.065 15.723 -1.055 1.00 0.00 H new ATOM 0 HD12 LEU A 26 2.866 14.490 -0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.180 14.078 -1.724 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.998 16.761 -3.315 1.00 0.00 H new ATOM 0 HD22 LEU A 26 4.111 15.183 -4.131 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.753 16.276 -4.491 1.00 0.00 H new ATOM 359 N ASP A 27 -0.465 13.312 -5.853 1.00 0.00 N ATOM 360 CA ASP A 27 -0.532 12.546 -7.086 1.00 0.00 C ATOM 361 C ASP A 27 0.336 11.293 -6.951 1.00 0.00 C ATOM 362 O ASP A 27 0.810 10.751 -7.947 1.00 0.00 O ATOM 363 CB ASP A 27 -0.006 13.359 -8.269 1.00 0.00 C ATOM 364 CG ASP A 27 -0.615 12.998 -9.626 1.00 0.00 C ATOM 365 OD1 ASP A 27 -1.844 13.004 -9.795 1.00 0.00 O ATOM 366 OD2 ASP A 27 0.238 12.697 -10.544 1.00 0.00 O ATOM 0 H ASP A 27 -1.364 13.461 -5.394 1.00 0.00 H new ATOM 0 HA ASP A 27 -1.575 12.284 -7.264 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -0.191 14.416 -8.075 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.075 13.230 -8.327 1.00 0.00 H new ATOM 372 N SER A 28 0.517 10.869 -5.708 1.00 0.00 N ATOM 373 CA SER A 28 1.345 9.709 -5.426 1.00 0.00 C ATOM 374 C SER A 28 0.493 8.439 -5.451 1.00 0.00 C ATOM 375 O SER A 28 -0.734 8.511 -5.470 1.00 0.00 O ATOM 376 CB SER A 28 2.050 9.850 -4.076 1.00 0.00 C ATOM 377 OG SER A 28 3.248 9.081 -4.016 1.00 0.00 O ATOM 0 H SER A 28 0.104 11.308 -4.885 1.00 0.00 H new ATOM 0 HA SER A 28 2.111 9.640 -6.199 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.284 10.900 -3.897 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.376 9.533 -3.280 1.00 0.00 H new ATOM 0 HG SER A 28 3.669 9.199 -3.139 1.00 0.00 H new ATOM 383 N TYR A 29 1.177 7.305 -5.448 1.00 0.00 N ATOM 384 CA TYR A 29 0.501 6.022 -5.362 1.00 0.00 C ATOM 385 C TYR A 29 0.883 5.285 -4.078 1.00 0.00 C ATOM 386 O TYR A 29 2.021 5.377 -3.620 1.00 0.00 O ATOM 387 CB TYR A 29 0.985 5.210 -6.565 1.00 0.00 C ATOM 388 CG TYR A 29 0.451 5.710 -7.909 1.00 0.00 C ATOM 389 CD1 TYR A 29 1.089 6.745 -8.562 1.00 0.00 C ATOM 390 CD2 TYR A 29 -0.667 5.127 -8.468 1.00 0.00 C ATOM 391 CE1 TYR A 29 0.587 7.216 -9.827 1.00 0.00 C ATOM 392 CE2 TYR A 29 -1.169 5.597 -9.733 1.00 0.00 C ATOM 393 CZ TYR A 29 -0.517 6.619 -10.350 1.00 0.00 C ATOM 394 OH TYR A 29 -0.990 7.064 -11.544 1.00 0.00 O ATOM 0 H TYR A 29 2.194 7.248 -5.504 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.580 6.158 -5.356 1.00 0.00 H new ATOM 0 HB2 TYR A 29 2.075 5.229 -6.589 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.687 4.170 -6.432 1.00 0.00 H new ATOM 0 HD1 TYR A 29 1.964 7.202 -8.124 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.166 4.317 -7.956 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.076 8.025 -10.349 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.043 5.148 -10.182 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.247 7.409 -12.082 1.00 0.00 H new ATOM 404 N THR A 30 -0.090 4.570 -3.533 1.00 0.00 N ATOM 405 CA THR A 30 0.139 3.790 -2.328 1.00 0.00 C ATOM 406 C THR A 30 -0.461 2.390 -2.477 1.00 0.00 C ATOM 407 O THR A 30 -0.948 2.030 -3.547 1.00 0.00 O ATOM 408 CB THR A 30 -0.431 4.572 -1.142 1.00 0.00 C ATOM 409 OG1 THR A 30 0.095 3.902 0.000 1.00 0.00 O ATOM 410 CG2 THR A 30 -1.945 4.407 -1.007 1.00 0.00 C ATOM 0 H THR A 30 -1.039 4.514 -3.903 1.00 0.00 H new ATOM 0 HA THR A 30 1.204 3.637 -2.153 1.00 0.00 H new ATOM 0 HB THR A 30 -0.190 5.629 -1.254 1.00 0.00 H new ATOM 0 HG1 THR A 30 -0.223 4.345 0.814 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.299 4.982 -0.151 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.433 4.768 -1.913 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.185 3.354 -0.861 1.00 0.00 H new ATOM 418 N CYS A 31 -0.404 1.638 -1.387 1.00 0.00 N ATOM 419 CA CYS A 31 -0.809 0.243 -1.420 1.00 0.00 C ATOM 420 C CYS A 31 -1.191 -0.180 0.000 1.00 0.00 C ATOM 421 O CYS A 31 -0.664 0.358 0.973 1.00 0.00 O ATOM 422 CB CYS A 31 0.285 -0.651 -2.007 1.00 0.00 C ATOM 423 SG CYS A 31 -0.262 -1.741 -3.370 1.00 0.00 S ATOM 0 H CYS A 31 -0.084 1.968 -0.477 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.671 0.128 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.095 -0.019 -2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.696 -1.269 -1.209 1.00 0.00 H new ATOM 428 N ASN A 32 -2.102 -1.137 0.074 1.00 0.00 N ATOM 429 CA ASN A 32 -2.419 -1.773 1.340 1.00 0.00 C ATOM 430 C ASN A 32 -2.236 -3.286 1.207 1.00 0.00 C ATOM 431 O ASN A 32 -2.810 -3.910 0.315 1.00 0.00 O ATOM 432 CB ASN A 32 -3.872 -1.508 1.743 1.00 0.00 C ATOM 433 CG ASN A 32 -4.819 -1.746 0.566 1.00 0.00 C ATOM 434 OD1 ASN A 32 -4.507 -1.470 -0.582 1.00 0.00 O ATOM 435 ND2 ASN A 32 -5.990 -2.272 0.911 1.00 0.00 N ATOM 0 H ASN A 32 -2.632 -1.488 -0.724 1.00 0.00 H new ATOM 0 HA ASN A 32 -1.753 -1.361 2.098 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -4.147 -2.158 2.573 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -3.974 -0.481 2.095 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.691 -2.468 0.197 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.187 -2.479 1.890 1.00 0.00 H new ATOM 442 N CYS A 33 -1.432 -3.835 2.106 1.00 0.00 N ATOM 443 CA CYS A 33 -0.895 -5.171 1.914 1.00 0.00 C ATOM 444 C CYS A 33 -1.504 -6.091 2.973 1.00 0.00 C ATOM 445 O CYS A 33 -2.701 -6.375 2.939 1.00 0.00 O ATOM 446 CB CYS A 33 0.634 -5.177 1.964 1.00 0.00 C ATOM 447 SG CYS A 33 1.449 -4.183 0.662 1.00 0.00 S ATOM 0 H CYS A 33 -1.140 -3.378 2.970 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.163 -5.535 0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.953 -4.806 2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.982 -6.207 1.886 1.00 0.00 H new ATOM 452 N VAL A 34 -0.654 -6.532 3.888 1.00 0.00 N ATOM 453 CA VAL A 34 -1.031 -7.587 4.813 1.00 0.00 C ATOM 454 C VAL A 34 -0.503 -7.249 6.209 1.00 0.00 C ATOM 455 O VAL A 34 -0.105 -6.114 6.468 1.00 0.00 O ATOM 456 CB VAL A 34 -0.534 -8.939 4.296 1.00 0.00 C ATOM 457 CG1 VAL A 34 -1.685 -9.938 4.178 1.00 0.00 C ATOM 458 CG2 VAL A 34 0.195 -8.781 2.961 1.00 0.00 C ATOM 0 H VAL A 34 0.295 -6.178 4.009 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.116 -7.661 4.886 1.00 0.00 H new ATOM 0 HB VAL A 34 0.178 -9.334 5.021 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.304 -10.890 3.809 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.141 -10.085 5.157 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.432 -9.552 3.484 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.538 -9.756 2.616 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.485 -8.354 2.224 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.052 -8.120 3.090 1.00 0.00 H new ATOM 468 N ILE A 35 -0.515 -8.255 7.071 1.00 0.00 N ATOM 469 CA ILE A 35 -0.079 -8.068 8.445 1.00 0.00 C ATOM 470 C ILE A 35 1.425 -7.786 8.464 1.00 0.00 C ATOM 471 O ILE A 35 2.215 -8.581 7.959 1.00 0.00 O ATOM 472 CB ILE A 35 -0.491 -9.264 9.304 1.00 0.00 C ATOM 473 CG1 ILE A 35 0.263 -10.528 8.885 1.00 0.00 C ATOM 474 CG2 ILE A 35 -2.008 -9.465 9.273 1.00 0.00 C ATOM 475 CD1 ILE A 35 -0.089 -11.704 9.799 1.00 0.00 C ATOM 0 H ILE A 35 -0.820 -9.202 6.845 1.00 0.00 H new ATOM 0 HA ILE A 35 -0.572 -7.202 8.887 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.215 -9.053 10.337 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.016 -10.778 7.853 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.337 -10.344 8.920 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.274 -10.322 9.892 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.501 -8.572 9.658 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.330 -9.644 8.247 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.460 -12.590 9.480 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.181 -11.460 10.826 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -1.160 -11.901 9.743 1.00 0.00 H new ATOM 487 N GLY A 36 1.774 -6.652 9.052 1.00 0.00 N ATOM 488 CA GLY A 36 3.168 -6.252 9.138 1.00 0.00 C ATOM 489 C GLY A 36 3.743 -5.967 7.749 1.00 0.00 C ATOM 490 O GLY A 36 4.950 -5.782 7.599 1.00 0.00 O ATOM 0 H GLY A 36 1.116 -5.997 9.474 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.257 -5.363 9.762 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.747 -7.039 9.621 1.00 0.00 H new ATOM 494 N TYR A 37 2.852 -5.940 6.769 1.00 0.00 N ATOM 495 CA TYR A 37 3.254 -5.667 5.400 1.00 0.00 C ATOM 496 C TYR A 37 2.617 -4.374 4.888 1.00 0.00 C ATOM 497 O TYR A 37 1.400 -4.208 4.958 1.00 0.00 O ATOM 498 CB TYR A 37 2.737 -6.841 4.567 1.00 0.00 C ATOM 499 CG TYR A 37 3.760 -7.960 4.365 1.00 0.00 C ATOM 500 CD1 TYR A 37 4.275 -8.629 5.456 1.00 0.00 C ATOM 501 CD2 TYR A 37 4.168 -8.300 3.091 1.00 0.00 C ATOM 502 CE1 TYR A 37 5.239 -9.682 5.266 1.00 0.00 C ATOM 503 CE2 TYR A 37 5.131 -9.354 2.901 1.00 0.00 C ATOM 504 CZ TYR A 37 5.619 -9.992 3.998 1.00 0.00 C ATOM 505 OH TYR A 37 6.529 -10.988 3.818 1.00 0.00 O ATOM 0 H TYR A 37 1.853 -6.103 6.896 1.00 0.00 H new ATOM 0 HA TYR A 37 4.336 -5.551 5.334 1.00 0.00 H new ATOM 0 HB2 TYR A 37 1.852 -7.255 5.051 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.422 -6.470 3.592 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.955 -8.363 6.453 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.765 -7.776 2.237 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.651 -10.213 6.111 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.458 -9.631 1.910 1.00 0.00 H new ATOM 0 HH TYR A 37 6.705 -11.101 2.861 1.00 0.00 H new ATOM 515 N SER A 38 3.467 -3.491 4.387 1.00 0.00 N ATOM 516 CA SER A 38 2.999 -2.228 3.841 1.00 0.00 C ATOM 517 C SER A 38 4.145 -1.511 3.123 1.00 0.00 C ATOM 518 O SER A 38 5.130 -2.139 2.738 1.00 0.00 O ATOM 519 CB SER A 38 2.420 -1.334 4.939 1.00 0.00 C ATOM 520 OG SER A 38 1.660 -0.255 4.404 1.00 0.00 O ATOM 0 H SER A 38 4.477 -3.625 4.347 1.00 0.00 H new ATOM 0 HA SER A 38 2.205 -2.439 3.125 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.788 -1.931 5.597 1.00 0.00 H new ATOM 0 HB3 SER A 38 3.232 -0.938 5.549 1.00 0.00 H new ATOM 0 HG SER A 38 1.964 0.588 4.802 1.00 0.00 H new ATOM 526 N GLY A 39 3.978 -0.207 2.965 1.00 0.00 N ATOM 527 CA GLY A 39 4.942 0.586 2.223 1.00 0.00 C ATOM 528 C GLY A 39 4.338 1.103 0.916 1.00 0.00 C ATOM 529 O GLY A 39 3.148 0.922 0.664 1.00 0.00 O ATOM 0 H GLY A 39 3.189 0.321 3.338 1.00 0.00 H new ATOM 0 HA2 GLY A 39 5.272 1.427 2.833 1.00 0.00 H new ATOM 0 HA3 GLY A 39 5.824 -0.017 2.007 1.00 0.00 H new ATOM 533 N ASP A 40 5.187 1.735 0.119 1.00 0.00 N ATOM 534 CA ASP A 40 4.765 2.231 -1.180 1.00 0.00 C ATOM 535 C ASP A 40 4.168 1.079 -1.991 1.00 0.00 C ATOM 536 O ASP A 40 3.219 1.275 -2.748 1.00 0.00 O ATOM 537 CB ASP A 40 5.950 2.797 -1.966 1.00 0.00 C ATOM 538 CG ASP A 40 7.059 1.789 -2.277 1.00 0.00 C ATOM 539 OD1 ASP A 40 7.613 1.772 -3.386 1.00 0.00 O ATOM 540 OD2 ASP A 40 7.355 0.988 -1.311 1.00 0.00 O ATOM 0 H ASP A 40 6.165 1.915 0.348 1.00 0.00 H new ATOM 0 HA ASP A 40 4.031 3.020 -1.017 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.580 3.209 -2.905 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.379 3.625 -1.401 1.00 0.00 H new ATOM 546 N ARG A 41 4.748 -0.097 -1.805 1.00 0.00 N ATOM 547 CA ARG A 41 4.193 -1.306 -2.389 1.00 0.00 C ATOM 548 C ARG A 41 3.853 -2.318 -1.293 1.00 0.00 C ATOM 549 O ARG A 41 2.700 -2.424 -0.878 1.00 0.00 O ATOM 550 CB ARG A 41 5.175 -1.943 -3.373 1.00 0.00 C ATOM 551 CG ARG A 41 5.323 -1.086 -4.632 1.00 0.00 C ATOM 552 CD ARG A 41 6.261 -1.752 -5.641 1.00 0.00 C ATOM 553 NE ARG A 41 7.665 -1.615 -5.193 1.00 0.00 N ATOM 554 CZ ARG A 41 8.423 -0.518 -5.404 1.00 0.00 C ATOM 555 NH1 ARG A 41 7.916 0.489 -6.089 1.00 0.00 N ATOM 556 NH2 ARG A 41 9.681 -0.452 -4.918 1.00 0.00 N ATOM 0 H ARG A 41 5.597 -0.239 -1.258 1.00 0.00 H new ATOM 0 HA ARG A 41 3.286 -1.028 -2.926 1.00 0.00 H new ATOM 0 HB2 ARG A 41 6.147 -2.064 -2.895 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.827 -2.939 -3.646 1.00 0.00 H new ATOM 0 HG2 ARG A 41 4.345 -0.930 -5.087 1.00 0.00 H new ATOM 0 HG3 ARG A 41 5.710 -0.103 -4.364 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.005 -2.806 -5.747 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.137 -1.294 -6.622 1.00 0.00 H new ATOM 0 HE ARG A 41 8.086 -2.398 -4.694 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.964 0.432 -6.451 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.476 1.325 -6.257 1.00 0.00 H new ATOM 0 HH21 ARG A 41 10.064 -1.234 -4.388 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.248 0.380 -5.081 1.00 0.00 H new ATOM 569 N CYS A 42 4.877 -3.034 -0.854 1.00 0.00 N ATOM 570 CA CYS A 42 4.734 -3.927 0.283 1.00 0.00 C ATOM 571 C CYS A 42 6.106 -4.093 0.939 1.00 0.00 C ATOM 572 O CYS A 42 6.373 -5.108 1.580 1.00 0.00 O ATOM 573 CB CYS A 42 4.130 -5.272 -0.126 1.00 0.00 C ATOM 574 SG CYS A 42 2.378 -5.201 -0.648 1.00 0.00 S ATOM 0 H CYS A 42 5.810 -3.014 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 42 4.038 -3.495 1.002 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.721 -5.686 -0.943 1.00 0.00 H new ATOM 0 HB3 CYS A 42 4.217 -5.963 0.712 1.00 0.00 H new ATOM 579 N GLN A 43 6.940 -3.080 0.756 1.00 0.00 N ATOM 580 CA GLN A 43 8.339 -3.184 1.136 1.00 0.00 C ATOM 581 C GLN A 43 8.465 -3.387 2.647 1.00 0.00 C ATOM 582 O GLN A 43 9.258 -4.211 3.102 1.00 0.00 O ATOM 583 CB GLN A 43 9.123 -1.952 0.681 1.00 0.00 C ATOM 584 CG GLN A 43 10.600 -2.072 1.062 1.00 0.00 C ATOM 585 CD GLN A 43 11.405 -0.891 0.516 1.00 0.00 C ATOM 586 OE1 GLN A 43 11.774 -0.841 -0.645 1.00 0.00 O ATOM 587 NE2 GLN A 43 11.655 0.055 1.416 1.00 0.00 N ATOM 0 H GLN A 43 6.674 -2.183 0.350 1.00 0.00 H new ATOM 0 HA GLN A 43 8.768 -4.052 0.636 1.00 0.00 H new ATOM 0 HB2 GLN A 43 9.030 -1.836 -0.399 1.00 0.00 H new ATOM 0 HB3 GLN A 43 8.698 -1.057 1.136 1.00 0.00 H new ATOM 0 HG2 GLN A 43 10.697 -2.112 2.147 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.006 -3.005 0.671 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.317 -0.049 2.373 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.185 0.885 1.150 1.00 0.00 H new ATOM 596 N THR A 44 7.671 -2.622 3.383 1.00 0.00 N ATOM 597 CA THR A 44 7.679 -2.714 4.833 1.00 0.00 C ATOM 598 C THR A 44 7.279 -4.121 5.281 1.00 0.00 C ATOM 599 O THR A 44 6.127 -4.358 5.640 1.00 0.00 O ATOM 600 CB THR A 44 6.762 -1.618 5.379 1.00 0.00 C ATOM 601 OG1 THR A 44 7.095 -0.468 4.608 1.00 0.00 O ATOM 602 CG2 THR A 44 7.115 -1.220 6.814 1.00 0.00 C ATOM 0 H THR A 44 7.019 -1.936 3.002 1.00 0.00 H new ATOM 0 HA THR A 44 8.679 -2.552 5.235 1.00 0.00 H new ATOM 0 HB THR A 44 5.728 -1.959 5.341 1.00 0.00 H new ATOM 0 HG1 THR A 44 6.544 0.290 4.896 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.434 -0.439 7.153 1.00 0.00 H new ATOM 0 HG22 THR A 44 7.024 -2.089 7.466 1.00 0.00 H new ATOM 0 HG23 THR A 44 8.139 -0.848 6.847 1.00 0.00 H new ATOM 610 N ARG A 45 8.254 -5.017 5.247 1.00 0.00 N ATOM 611 CA ARG A 45 7.997 -6.415 5.549 1.00 0.00 C ATOM 612 C ARG A 45 7.942 -6.629 7.062 1.00 0.00 C ATOM 613 O ARG A 45 8.719 -6.033 7.806 1.00 0.00 O ATOM 614 CB ARG A 45 9.080 -7.315 4.952 1.00 0.00 C ATOM 615 CG ARG A 45 8.461 -8.424 4.097 1.00 0.00 C ATOM 616 CD ARG A 45 9.498 -9.496 3.755 1.00 0.00 C ATOM 617 NE ARG A 45 9.765 -10.338 4.942 1.00 0.00 N ATOM 618 CZ ARG A 45 10.868 -10.232 5.713 1.00 0.00 C ATOM 619 NH1 ARG A 45 11.814 -9.380 5.363 1.00 0.00 N ATOM 620 NH2 ARG A 45 11.002 -10.985 6.825 1.00 0.00 N ATOM 0 H ARG A 45 9.224 -4.802 5.015 1.00 0.00 H new ATOM 0 HA ARG A 45 7.037 -6.679 5.106 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.759 -6.718 4.344 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.673 -7.756 5.753 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.627 -8.878 4.632 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.057 -7.998 3.179 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.136 -10.115 2.934 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.422 -9.026 3.417 1.00 0.00 H new ATOM 0 HE ARG A 45 9.072 -11.043 5.194 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.705 -8.814 4.521 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.654 -9.287 5.934 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.266 -11.641 7.089 1.00 0.00 H new ATOM 0 HH22 ARG A 45 11.839 -10.898 7.402 1.00 0.00 H new