USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 432 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 39 SER OG : rot 37:sc= -0.0333 USER MOD Set 1.2: A 43 LYS NZ :NH3+ 141:sc= 0.0265 (180deg=-0.741) USER MOD Single : A 7 SER OG : rot 180:sc= -0.0146 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.49 K(o=-1.5,f=-3.7!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN :FLIP amide:sc= -4.86! C(o=-5.5!,f=-4.9!) USER MOD Single : A 35 GLN : amide:sc= -0.117 X(o=-0.12,f=-0.023) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc=-0.00432 X(o=-0.0043,f=-0.15) USER MOD Single : A 58 THR OG1 : rot -160:sc= -0.348 USER MOD Single : A 60 GLN : amide:sc= -0.243 X(o=-0.24,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0.00501 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -1.91 K(o=-1.9,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 10.193 0.350 -1.001 1.00 0.00 N ATOM 48 CA CYS A 4 9.509 1.667 -1.142 1.00 0.00 C ATOM 49 C CYS A 4 8.235 1.474 -1.960 1.00 0.00 C ATOM 50 O CYS A 4 8.139 1.883 -3.100 1.00 0.00 O ATOM 51 CB CYS A 4 10.444 2.657 -1.829 1.00 0.00 C ATOM 52 SG CYS A 4 9.833 4.345 -1.607 1.00 0.00 S ATOM 0 HA CYS A 4 9.248 2.064 -0.161 1.00 0.00 H new ATOM 0 HB2 CYS A 4 11.448 2.568 -1.415 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.515 2.425 -2.892 1.00 0.00 H new ATOM 57 N ASP A 5 7.265 0.831 -1.370 1.00 0.00 N ATOM 58 CA ASP A 5 5.975 0.562 -2.066 1.00 0.00 C ATOM 59 C ASP A 5 5.598 1.718 -3.001 1.00 0.00 C ATOM 60 O ASP A 5 4.957 1.513 -4.012 1.00 0.00 O ATOM 61 CB ASP A 5 4.871 0.365 -1.025 1.00 0.00 C ATOM 62 CG ASP A 5 3.793 -0.554 -1.597 1.00 0.00 C ATOM 63 OD1 ASP A 5 3.142 -0.150 -2.547 1.00 0.00 O ATOM 64 OD2 ASP A 5 3.639 -1.648 -1.080 1.00 0.00 O ATOM 0 H ASP A 5 7.314 0.474 -0.416 1.00 0.00 H new ATOM 0 HA ASP A 5 6.089 -0.340 -2.668 1.00 0.00 H new ATOM 0 HB2 ASP A 5 5.287 -0.067 -0.115 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.437 1.327 -0.752 1.00 0.00 H new ATOM 69 N CYS A 6 5.973 2.930 -2.685 1.00 0.00 N ATOM 70 CA CYS A 6 5.602 4.063 -3.590 1.00 0.00 C ATOM 71 C CYS A 6 6.853 4.861 -3.977 1.00 0.00 C ATOM 72 O CYS A 6 7.941 4.575 -3.529 1.00 0.00 O ATOM 73 CB CYS A 6 4.576 4.966 -2.885 1.00 0.00 C ATOM 74 SG CYS A 6 5.402 6.120 -1.758 1.00 0.00 S ATOM 0 H CYS A 6 6.510 3.184 -1.856 1.00 0.00 H new ATOM 0 HA CYS A 6 5.156 3.668 -4.503 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.004 5.522 -3.627 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.866 4.353 -2.329 1.00 0.00 H new ATOM 79 N SER A 7 6.708 5.853 -4.815 1.00 0.00 N ATOM 80 CA SER A 7 7.893 6.656 -5.227 1.00 0.00 C ATOM 81 C SER A 7 7.702 8.113 -4.796 1.00 0.00 C ATOM 82 O SER A 7 8.642 8.794 -4.442 1.00 0.00 O ATOM 83 CB SER A 7 8.051 6.588 -6.748 1.00 0.00 C ATOM 84 OG SER A 7 7.544 7.782 -7.331 1.00 0.00 O ATOM 0 H SER A 7 5.822 6.140 -5.230 1.00 0.00 H new ATOM 0 HA SER A 7 8.787 6.253 -4.750 1.00 0.00 H new ATOM 0 HB2 SER A 7 9.101 6.460 -7.010 1.00 0.00 H new ATOM 0 HB3 SER A 7 7.517 5.723 -7.142 1.00 0.00 H new ATOM 0 HG SER A 7 7.646 7.740 -8.305 1.00 0.00 H new ATOM 90 N SER A 8 6.489 8.598 -4.826 1.00 0.00 N ATOM 91 CA SER A 8 6.241 10.010 -4.420 1.00 0.00 C ATOM 92 C SER A 8 6.226 10.108 -2.889 1.00 0.00 C ATOM 93 O SER A 8 5.545 9.345 -2.233 1.00 0.00 O ATOM 94 CB SER A 8 4.892 10.465 -4.968 1.00 0.00 C ATOM 95 OG SER A 8 5.090 11.556 -5.858 1.00 0.00 O ATOM 0 H SER A 8 5.661 8.077 -5.114 1.00 0.00 H new ATOM 0 HA SER A 8 7.032 10.646 -4.818 1.00 0.00 H new ATOM 0 HB2 SER A 8 4.401 9.642 -5.487 1.00 0.00 H new ATOM 0 HB3 SER A 8 4.236 10.763 -4.150 1.00 0.00 H new ATOM 0 HG SER A 8 4.225 11.850 -6.213 1.00 0.00 H new ATOM 101 N PRO A 9 6.976 11.044 -2.362 1.00 0.00 N ATOM 102 CA PRO A 9 7.065 11.260 -0.908 1.00 0.00 C ATOM 103 C PRO A 9 5.839 12.031 -0.406 1.00 0.00 C ATOM 104 O PRO A 9 5.731 12.348 0.763 1.00 0.00 O ATOM 105 CB PRO A 9 8.337 12.096 -0.746 1.00 0.00 C ATOM 106 CG PRO A 9 8.583 12.785 -2.109 1.00 0.00 C ATOM 107 CD PRO A 9 7.806 11.970 -3.161 1.00 0.00 C ATOM 0 HA PRO A 9 7.095 10.331 -0.338 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.218 12.835 0.047 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.183 11.466 -0.471 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.239 13.819 -2.088 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.647 12.808 -2.345 1.00 0.00 H new ATOM 0 HD2 PRO A 9 7.191 12.614 -3.789 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.481 11.429 -3.824 1.00 0.00 H new ATOM 115 N GLU A 10 4.918 12.338 -1.278 1.00 0.00 N ATOM 116 CA GLU A 10 3.704 13.091 -0.847 1.00 0.00 C ATOM 117 C GLU A 10 2.452 12.287 -1.201 1.00 0.00 C ATOM 118 O GLU A 10 1.371 12.827 -1.326 1.00 0.00 O ATOM 119 CB GLU A 10 3.658 14.442 -1.567 1.00 0.00 C ATOM 120 CG GLU A 10 5.061 15.052 -1.598 1.00 0.00 C ATOM 121 CD GLU A 10 4.986 16.527 -1.197 1.00 0.00 C ATOM 122 OE1 GLU A 10 4.710 17.341 -2.062 1.00 0.00 O ATOM 123 OE2 GLU A 10 5.205 16.816 -0.032 1.00 0.00 O ATOM 0 H GLU A 10 4.953 12.101 -2.269 1.00 0.00 H new ATOM 0 HA GLU A 10 3.742 13.252 0.230 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.284 14.312 -2.583 1.00 0.00 H new ATOM 0 HB3 GLU A 10 2.969 15.115 -1.057 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.719 14.512 -0.917 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.488 14.957 -2.596 1.00 0.00 H new ATOM 130 N ASN A 11 2.589 11.000 -1.367 1.00 0.00 N ATOM 131 CA ASN A 11 1.414 10.164 -1.718 1.00 0.00 C ATOM 132 C ASN A 11 0.760 9.629 -0.436 1.00 0.00 C ATOM 133 O ASN A 11 1.447 9.240 0.488 1.00 0.00 O ATOM 134 CB ASN A 11 1.874 8.991 -2.587 1.00 0.00 C ATOM 135 CG ASN A 11 0.854 8.746 -3.699 1.00 0.00 C ATOM 136 OD1 ASN A 11 0.231 9.671 -4.184 1.00 0.00 O ATOM 137 ND2 ASN A 11 0.658 7.531 -4.131 1.00 0.00 N ATOM 0 H ASN A 11 3.469 10.493 -1.274 1.00 0.00 H new ATOM 0 HA ASN A 11 0.688 10.765 -2.267 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.852 9.206 -3.018 1.00 0.00 H new ATOM 0 HB3 ASN A 11 1.984 8.095 -1.977 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.017 7.357 -4.875 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.180 6.755 -3.725 1.00 0.00 H new ATOM 144 N PRO A 12 -0.551 9.624 -0.420 1.00 0.00 N ATOM 145 CA PRO A 12 -1.329 9.140 0.735 1.00 0.00 C ATOM 146 C PRO A 12 -1.395 7.610 0.723 1.00 0.00 C ATOM 147 O PRO A 12 -1.648 6.978 1.731 1.00 0.00 O ATOM 148 CB PRO A 12 -2.718 9.741 0.507 1.00 0.00 C ATOM 149 CG PRO A 12 -2.822 10.039 -1.008 1.00 0.00 C ATOM 150 CD PRO A 12 -1.379 10.101 -1.546 1.00 0.00 C ATOM 0 HA PRO A 12 -0.897 9.424 1.695 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.498 9.047 0.821 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -2.848 10.652 1.092 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.392 9.262 -1.517 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.341 10.981 -1.183 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.255 9.471 -2.426 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -1.107 11.115 -1.839 1.00 0.00 H new ATOM 158 N CYS A 13 -1.169 7.013 -0.415 1.00 0.00 N ATOM 159 CA CYS A 13 -1.218 5.526 -0.509 1.00 0.00 C ATOM 160 C CYS A 13 0.090 4.931 0.004 1.00 0.00 C ATOM 161 O CYS A 13 0.338 3.756 -0.139 1.00 0.00 O ATOM 162 CB CYS A 13 -1.428 5.121 -1.971 1.00 0.00 C ATOM 163 SG CYS A 13 -3.001 5.795 -2.571 1.00 0.00 S ATOM 0 H CYS A 13 -0.951 7.493 -1.288 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.042 5.151 0.098 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.605 5.491 -2.583 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.429 4.035 -2.061 1.00 0.00 H new ATOM 168 N CYS A 14 0.936 5.713 0.611 1.00 0.00 N ATOM 169 CA CYS A 14 2.207 5.134 1.119 1.00 0.00 C ATOM 170 C CYS A 14 2.802 6.010 2.218 1.00 0.00 C ATOM 171 O CYS A 14 2.118 6.768 2.876 1.00 0.00 O ATOM 172 CB CYS A 14 3.206 4.989 -0.036 1.00 0.00 C ATOM 173 SG CYS A 14 3.962 6.589 -0.424 1.00 0.00 S ATOM 0 H CYS A 14 0.806 6.711 0.775 1.00 0.00 H new ATOM 0 HA CYS A 14 1.997 4.152 1.542 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.980 4.270 0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.698 4.597 -0.917 1.00 0.00 H new ATOM 178 N ASP A 15 4.078 5.888 2.416 1.00 0.00 N ATOM 179 CA ASP A 15 4.765 6.679 3.467 1.00 0.00 C ATOM 180 C ASP A 15 6.158 7.072 2.971 1.00 0.00 C ATOM 181 O ASP A 15 6.918 6.241 2.508 1.00 0.00 O ATOM 182 CB ASP A 15 4.895 5.820 4.718 1.00 0.00 C ATOM 183 CG ASP A 15 4.923 6.714 5.959 1.00 0.00 C ATOM 184 OD1 ASP A 15 4.995 7.921 5.794 1.00 0.00 O ATOM 185 OD2 ASP A 15 4.871 6.177 7.053 1.00 0.00 O ATOM 0 H ASP A 15 4.685 5.263 1.886 1.00 0.00 H new ATOM 0 HA ASP A 15 4.194 7.579 3.693 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.060 5.122 4.780 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.806 5.223 4.668 1.00 0.00 H new ATOM 190 N ALA A 16 6.495 8.333 3.053 1.00 0.00 N ATOM 191 CA ALA A 16 7.831 8.784 2.579 1.00 0.00 C ATOM 192 C ALA A 16 8.839 8.724 3.730 1.00 0.00 C ATOM 193 O ALA A 16 9.979 9.123 3.589 1.00 0.00 O ATOM 194 CB ALA A 16 7.733 10.221 2.064 1.00 0.00 C ATOM 0 H ALA A 16 5.898 9.070 3.429 1.00 0.00 H new ATOM 0 HA ALA A 16 8.164 8.129 1.774 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.712 10.551 1.717 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.022 10.264 1.239 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.395 10.874 2.869 1.00 0.00 H new ATOM 200 N ALA A 17 8.437 8.221 4.865 1.00 0.00 N ATOM 201 CA ALA A 17 9.381 8.132 6.014 1.00 0.00 C ATOM 202 C ALA A 17 9.869 6.690 6.132 1.00 0.00 C ATOM 203 O ALA A 17 10.882 6.407 6.739 1.00 0.00 O ATOM 204 CB ALA A 17 8.662 8.537 7.303 1.00 0.00 C ATOM 0 H ALA A 17 7.497 7.868 5.046 1.00 0.00 H new ATOM 0 HA ALA A 17 10.227 8.801 5.854 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.355 8.471 8.142 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.300 9.561 7.211 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.819 7.868 7.475 1.00 0.00 H new ATOM 210 N THR A 18 9.145 5.778 5.548 1.00 0.00 N ATOM 211 CA THR A 18 9.538 4.347 5.605 1.00 0.00 C ATOM 212 C THR A 18 9.474 3.758 4.186 1.00 0.00 C ATOM 213 O THR A 18 9.709 2.584 3.979 1.00 0.00 O ATOM 214 CB THR A 18 8.576 3.618 6.557 1.00 0.00 C ATOM 215 OG1 THR A 18 9.213 3.432 7.813 1.00 0.00 O ATOM 216 CG2 THR A 18 8.159 2.254 5.997 1.00 0.00 C ATOM 0 H THR A 18 8.288 5.967 5.028 1.00 0.00 H new ATOM 0 HA THR A 18 10.556 4.231 5.978 1.00 0.00 H new ATOM 0 HB THR A 18 7.680 4.229 6.669 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.603 2.969 8.424 1.00 0.00 H new ATOM 0 HG21 THR A 18 7.479 1.766 6.696 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.658 2.392 5.039 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.043 1.632 5.858 1.00 0.00 H new ATOM 224 N CYS A 19 9.147 4.566 3.212 1.00 0.00 N ATOM 225 CA CYS A 19 9.057 4.054 1.818 1.00 0.00 C ATOM 226 C CYS A 19 8.241 2.763 1.801 1.00 0.00 C ATOM 227 O CYS A 19 8.776 1.673 1.783 1.00 0.00 O ATOM 228 CB CYS A 19 10.455 3.790 1.267 1.00 0.00 C ATOM 229 SG CYS A 19 10.841 5.018 0.002 1.00 0.00 S ATOM 0 H CYS A 19 8.939 5.558 3.324 1.00 0.00 H new ATOM 0 HA CYS A 19 8.567 4.800 1.193 1.00 0.00 H new ATOM 0 HB2 CYS A 19 11.190 3.836 2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 19 10.508 2.787 0.844 1.00 0.00 H new ATOM 234 N LYS A 20 6.944 2.883 1.804 1.00 0.00 N ATOM 235 CA LYS A 20 6.080 1.668 1.776 1.00 0.00 C ATOM 236 C LYS A 20 4.609 2.081 1.790 1.00 0.00 C ATOM 237 O LYS A 20 4.277 3.223 2.029 1.00 0.00 O ATOM 238 CB LYS A 20 6.368 0.786 2.989 1.00 0.00 C ATOM 239 CG LYS A 20 7.367 -0.306 2.601 1.00 0.00 C ATOM 240 CD LYS A 20 6.752 -1.679 2.879 1.00 0.00 C ATOM 241 CE LYS A 20 6.479 -2.393 1.554 1.00 0.00 C ATOM 242 NZ LYS A 20 6.098 -3.808 1.822 1.00 0.00 N ATOM 0 H LYS A 20 6.442 3.771 1.825 1.00 0.00 H new ATOM 0 HA LYS A 20 6.295 1.107 0.867 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.770 1.389 3.803 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.444 0.336 3.352 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.627 -0.218 1.546 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.291 -0.187 3.168 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.428 -2.275 3.493 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.825 -1.567 3.442 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.680 -1.886 1.013 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.365 -2.357 0.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.912 -4.294 0.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.874 -4.288 2.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.241 -3.831 2.411 1.00 0.00 H new ATOM 256 N LEU A 21 3.724 1.162 1.527 1.00 0.00 N ATOM 257 CA LEU A 21 2.276 1.507 1.517 1.00 0.00 C ATOM 258 C LEU A 21 1.790 1.811 2.919 1.00 0.00 C ATOM 259 O LEU A 21 2.376 1.408 3.905 1.00 0.00 O ATOM 260 CB LEU A 21 1.454 0.319 1.029 1.00 0.00 C ATOM 261 CG LEU A 21 1.184 0.437 -0.471 1.00 0.00 C ATOM 262 CD1 LEU A 21 0.888 -0.942 -1.049 1.00 0.00 C ATOM 263 CD2 LEU A 21 -0.026 1.336 -0.704 1.00 0.00 C ATOM 0 H LEU A 21 3.940 0.187 1.319 1.00 0.00 H new ATOM 0 HA LEU A 21 2.156 2.371 0.864 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.986 -0.609 1.237 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.510 0.274 1.572 1.00 0.00 H new ATOM 0 HG LEU A 21 2.062 0.862 -0.957 1.00 0.00 H new ATOM 0 HD11 LEU A 21 0.696 -0.855 -2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.745 -1.596 -0.886 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.012 -1.363 -0.556 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.217 1.419 -1.774 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.899 0.906 -0.212 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.172 2.326 -0.293 1.00 0.00 H new ATOM 275 N ARG A 22 0.678 2.468 3.004 1.00 0.00 N ATOM 276 CA ARG A 22 0.083 2.748 4.325 1.00 0.00 C ATOM 277 C ARG A 22 -0.960 1.651 4.577 1.00 0.00 C ATOM 278 O ARG A 22 -1.720 1.321 3.689 1.00 0.00 O ATOM 279 CB ARG A 22 -0.589 4.128 4.305 1.00 0.00 C ATOM 280 CG ARG A 22 -1.647 4.215 5.409 1.00 0.00 C ATOM 281 CD ARG A 22 -1.513 5.550 6.146 1.00 0.00 C ATOM 282 NE ARG A 22 -2.840 6.224 6.195 1.00 0.00 N ATOM 283 CZ ARG A 22 -3.339 6.600 7.340 1.00 0.00 C ATOM 284 NH1 ARG A 22 -3.596 5.713 8.262 1.00 0.00 N ATOM 285 NH2 ARG A 22 -3.581 7.862 7.563 1.00 0.00 N ATOM 0 H ARG A 22 0.152 2.826 2.207 1.00 0.00 H new ATOM 0 HA ARG A 22 0.838 2.754 5.111 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.160 4.908 4.446 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.051 4.302 3.333 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.644 4.124 4.979 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.526 3.388 6.109 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.140 5.384 7.157 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.788 6.187 5.639 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.359 6.392 5.333 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -3.407 4.726 8.087 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.986 6.007 9.158 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -3.380 8.555 6.842 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -3.971 8.156 8.458 1.00 0.00 H new ATOM 299 N PRO A 23 -0.968 1.121 5.769 1.00 0.00 N ATOM 300 CA PRO A 23 -1.914 0.056 6.163 1.00 0.00 C ATOM 301 C PRO A 23 -3.358 0.549 6.063 1.00 0.00 C ATOM 302 O PRO A 23 -3.972 0.952 7.031 1.00 0.00 O ATOM 303 CB PRO A 23 -1.495 -0.281 7.601 1.00 0.00 C ATOM 304 CG PRO A 23 -0.694 0.940 8.104 1.00 0.00 C ATOM 305 CD PRO A 23 -0.061 1.550 6.841 1.00 0.00 C ATOM 0 HA PRO A 23 -1.881 -0.822 5.518 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -2.367 -0.463 8.230 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -0.888 -1.186 7.629 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -1.343 1.658 8.606 1.00 0.00 H new ATOM 0 HG3 PRO A 23 0.069 0.642 8.823 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.000 2.636 6.906 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.953 1.183 6.681 1.00 0.00 H new ATOM 313 N GLY A 24 -3.889 0.509 4.873 1.00 0.00 N ATOM 314 CA GLY A 24 -5.285 0.955 4.623 1.00 0.00 C ATOM 315 C GLY A 24 -5.549 0.800 3.125 1.00 0.00 C ATOM 316 O GLY A 24 -6.616 0.405 2.699 1.00 0.00 O ATOM 0 H GLY A 24 -3.399 0.177 4.043 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -5.989 0.357 5.201 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.419 1.992 4.932 1.00 0.00 H new ATOM 320 N ALA A 25 -4.555 1.097 2.330 1.00 0.00 N ATOM 321 CA ALA A 25 -4.685 0.966 0.858 1.00 0.00 C ATOM 322 C ALA A 25 -4.077 -0.372 0.435 1.00 0.00 C ATOM 323 O ALA A 25 -3.589 -1.119 1.260 1.00 0.00 O ATOM 324 CB ALA A 25 -3.920 2.105 0.186 1.00 0.00 C ATOM 0 H ALA A 25 -3.645 1.430 2.649 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.734 1.010 0.565 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.011 2.015 -0.897 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.334 3.061 0.507 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.868 2.053 0.467 1.00 0.00 H new ATOM 330 N GLN A 26 -4.090 -0.694 -0.831 1.00 0.00 N ATOM 331 CA GLN A 26 -3.501 -1.984 -1.247 1.00 0.00 C ATOM 332 C GLN A 26 -2.505 -1.741 -2.367 1.00 0.00 C ATOM 333 O GLN A 26 -2.131 -2.641 -3.091 1.00 0.00 O ATOM 334 CB GLN A 26 -4.612 -2.894 -1.730 1.00 0.00 C ATOM 335 CG GLN A 26 -4.943 -3.895 -0.628 1.00 0.00 C ATOM 336 CD GLN A 26 -6.461 -3.987 -0.473 1.00 0.00 C ATOM 337 OE1 GLN A 26 -7.036 -5.156 -0.446 1.00 0.00 O flip ATOM 338 NE2 GLN A 26 -7.133 -2.979 -0.374 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.479 -0.123 -1.581 1.00 0.00 H new ATOM 0 HA GLN A 26 -2.986 -2.452 -0.408 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.495 -2.308 -1.985 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.304 -3.418 -2.635 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.530 -4.874 -0.873 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.488 -3.583 0.312 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.685 -2.063 -0.395 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.145 -3.049 -0.270 1.00 0.00 H new ATOM 347 N CYS A 27 -2.083 -0.521 -2.520 1.00 0.00 N ATOM 348 CA CYS A 27 -1.123 -0.199 -3.596 1.00 0.00 C ATOM 349 C CYS A 27 -0.808 1.296 -3.543 1.00 0.00 C ATOM 350 O CYS A 27 -1.684 2.115 -3.346 1.00 0.00 O ATOM 351 CB CYS A 27 -1.766 -0.568 -4.927 1.00 0.00 C ATOM 352 SG CYS A 27 -3.247 0.445 -5.177 1.00 0.00 S ATOM 0 H CYS A 27 -2.366 0.269 -1.940 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.193 -0.755 -3.477 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.060 -0.408 -5.742 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.029 -1.626 -4.936 1.00 0.00 H new ATOM 357 N GLY A 28 0.433 1.665 -3.706 1.00 0.00 N ATOM 358 CA GLY A 28 0.788 3.108 -3.650 1.00 0.00 C ATOM 359 C GLY A 28 0.805 3.672 -5.063 1.00 0.00 C ATOM 360 O GLY A 28 0.581 4.847 -5.279 1.00 0.00 O ATOM 0 H GLY A 28 1.213 1.030 -3.875 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.067 3.649 -3.038 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.764 3.237 -3.182 1.00 0.00 H new ATOM 364 N GLU A 29 1.074 2.844 -6.028 1.00 0.00 N ATOM 365 CA GLU A 29 1.108 3.335 -7.424 1.00 0.00 C ATOM 366 C GLU A 29 1.461 2.183 -8.364 1.00 0.00 C ATOM 367 O GLU A 29 2.325 1.378 -8.079 1.00 0.00 O ATOM 368 CB GLU A 29 2.160 4.435 -7.534 1.00 0.00 C ATOM 369 CG GLU A 29 3.500 3.917 -7.009 1.00 0.00 C ATOM 370 CD GLU A 29 4.469 3.736 -8.179 1.00 0.00 C ATOM 371 OE1 GLU A 29 4.185 2.913 -9.033 1.00 0.00 O ATOM 372 OE2 GLU A 29 5.477 4.424 -8.200 1.00 0.00 O ATOM 0 H GLU A 29 1.271 1.850 -5.909 1.00 0.00 H new ATOM 0 HA GLU A 29 0.132 3.732 -7.702 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.262 4.752 -8.572 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.848 5.309 -6.963 1.00 0.00 H new ATOM 0 HG2 GLU A 29 3.915 4.618 -6.284 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.358 2.969 -6.490 1.00 0.00 H new ATOM 379 N GLY A 30 0.800 2.097 -9.485 1.00 0.00 N ATOM 380 CA GLY A 30 1.099 0.999 -10.440 1.00 0.00 C ATOM 381 C GLY A 30 0.199 1.133 -11.669 1.00 0.00 C ATOM 382 O GLY A 30 -0.556 2.076 -11.798 1.00 0.00 O ATOM 0 H GLY A 30 0.066 2.741 -9.779 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.147 1.037 -10.738 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.938 0.033 -9.962 1.00 0.00 H new ATOM 386 N LEU A 31 0.276 0.198 -12.573 1.00 0.00 N ATOM 387 CA LEU A 31 -0.572 0.270 -13.793 1.00 0.00 C ATOM 388 C LEU A 31 -2.022 -0.054 -13.435 1.00 0.00 C ATOM 389 O LEU A 31 -2.910 0.037 -14.260 1.00 0.00 O ATOM 390 CB LEU A 31 -0.067 -0.740 -14.814 1.00 0.00 C ATOM 391 CG LEU A 31 0.636 -0.015 -15.963 1.00 0.00 C ATOM 392 CD1 LEU A 31 -0.406 0.661 -16.856 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.588 1.044 -15.400 1.00 0.00 C ATOM 0 H LEU A 31 0.891 -0.614 -12.519 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.521 1.276 -14.211 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.622 -1.438 -14.338 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -0.900 -1.328 -15.199 1.00 0.00 H new ATOM 0 HG LEU A 31 1.204 -0.737 -16.549 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.096 1.177 -17.674 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -1.081 -0.092 -17.262 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.977 1.381 -16.269 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.087 1.558 -16.221 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.022 1.765 -14.811 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.334 0.563 -14.767 1.00 0.00 H new ATOM 405 N CYS A 32 -2.270 -0.445 -12.214 1.00 0.00 N ATOM 406 CA CYS A 32 -3.665 -0.789 -11.815 1.00 0.00 C ATOM 407 C CYS A 32 -3.884 -0.435 -10.343 1.00 0.00 C ATOM 408 O CYS A 32 -4.427 -1.215 -9.585 1.00 0.00 O ATOM 409 CB CYS A 32 -3.895 -2.291 -12.015 1.00 0.00 C ATOM 410 SG CYS A 32 -3.010 -2.855 -13.493 1.00 0.00 S ATOM 0 H CYS A 32 -1.570 -0.541 -11.478 1.00 0.00 H new ATOM 0 HA CYS A 32 -4.365 -0.224 -12.430 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.548 -2.841 -11.140 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.961 -2.495 -12.118 1.00 0.00 H new ATOM 415 N CYS A 33 -3.474 0.732 -9.928 1.00 0.00 N ATOM 416 CA CYS A 33 -3.672 1.119 -8.503 1.00 0.00 C ATOM 417 C CYS A 33 -4.601 2.333 -8.422 1.00 0.00 C ATOM 418 O CYS A 33 -4.261 3.422 -8.842 1.00 0.00 O ATOM 419 CB CYS A 33 -2.321 1.450 -7.865 1.00 0.00 C ATOM 420 SG CYS A 33 -2.583 2.063 -6.184 1.00 0.00 S ATOM 0 H CYS A 33 -3.013 1.431 -10.511 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.125 0.288 -7.963 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.689 0.562 -7.846 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.800 2.200 -8.460 1.00 0.00 H new ATOM 425 N GLU A 34 -5.775 2.147 -7.884 1.00 0.00 N ATOM 426 CA GLU A 34 -6.743 3.270 -7.765 1.00 0.00 C ATOM 427 C GLU A 34 -6.379 4.137 -6.559 1.00 0.00 C ATOM 428 O GLU A 34 -5.301 4.029 -6.009 1.00 0.00 O ATOM 429 CB GLU A 34 -8.144 2.698 -7.575 1.00 0.00 C ATOM 430 CG GLU A 34 -9.173 3.621 -8.229 1.00 0.00 C ATOM 431 CD GLU A 34 -10.190 2.783 -9.005 1.00 0.00 C ATOM 432 OE1 GLU A 34 -9.837 2.294 -10.066 1.00 0.00 O ATOM 433 OE2 GLU A 34 -11.303 2.643 -8.526 1.00 0.00 O ATOM 0 H GLU A 34 -6.107 1.254 -7.518 1.00 0.00 H new ATOM 0 HA GLU A 34 -6.711 3.880 -8.668 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -8.203 1.703 -8.015 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -8.362 2.590 -6.512 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.680 4.215 -7.468 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -8.675 4.321 -8.900 1.00 0.00 H new ATOM 440 N GLN A 35 -7.268 4.998 -6.143 1.00 0.00 N ATOM 441 CA GLN A 35 -6.974 5.870 -4.975 1.00 0.00 C ATOM 442 C GLN A 35 -6.695 5.002 -3.744 1.00 0.00 C ATOM 443 O GLN A 35 -7.586 4.685 -2.982 1.00 0.00 O ATOM 444 CB GLN A 35 -8.177 6.774 -4.701 1.00 0.00 C ATOM 445 CG GLN A 35 -9.459 5.940 -4.734 1.00 0.00 C ATOM 446 CD GLN A 35 -10.515 6.584 -3.832 1.00 0.00 C ATOM 447 OE1 GLN A 35 -11.600 6.899 -4.278 1.00 0.00 O ATOM 448 NE2 GLN A 35 -10.241 6.794 -2.574 1.00 0.00 N ATOM 0 H GLN A 35 -8.187 5.134 -6.564 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.099 6.483 -5.190 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.069 7.257 -3.730 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.227 7.567 -5.447 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.833 5.870 -5.755 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.252 4.923 -4.400 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.330 6.529 -2.199 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -10.938 7.223 -1.965 1.00 0.00 H new ATOM 457 N CYS A 36 -5.464 4.619 -3.546 1.00 0.00 N ATOM 458 CA CYS A 36 -5.121 3.775 -2.365 1.00 0.00 C ATOM 459 C CYS A 36 -5.972 2.501 -2.370 1.00 0.00 C ATOM 460 O CYS A 36 -6.441 2.047 -1.345 1.00 0.00 O ATOM 461 CB CYS A 36 -5.384 4.569 -1.085 1.00 0.00 C ATOM 462 SG CYS A 36 -4.173 5.915 -0.923 1.00 0.00 S ATOM 0 H CYS A 36 -4.678 4.854 -4.152 1.00 0.00 H new ATOM 0 HA CYS A 36 -4.068 3.496 -2.411 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.394 4.979 -1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.323 3.909 -0.220 1.00 0.00 H new ATOM 467 N LYS A 37 -6.158 1.916 -3.518 1.00 0.00 N ATOM 468 CA LYS A 37 -6.957 0.665 -3.612 1.00 0.00 C ATOM 469 C LYS A 37 -6.634 0.003 -4.948 1.00 0.00 C ATOM 470 O LYS A 37 -7.133 0.404 -5.981 1.00 0.00 O ATOM 471 CB LYS A 37 -8.449 0.997 -3.541 1.00 0.00 C ATOM 472 CG LYS A 37 -9.069 0.295 -2.330 1.00 0.00 C ATOM 473 CD LYS A 37 -10.340 1.033 -1.904 1.00 0.00 C ATOM 474 CE LYS A 37 -10.915 0.375 -0.648 1.00 0.00 C ATOM 475 NZ LYS A 37 -11.909 -0.662 -1.044 1.00 0.00 N ATOM 0 H LYS A 37 -5.786 2.255 -4.405 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.714 -0.006 -2.788 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.590 2.075 -3.462 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.948 0.677 -4.456 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -9.303 -0.740 -2.578 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.356 0.272 -1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.116 2.082 -1.708 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.075 1.009 -2.709 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.115 -0.077 -0.062 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.388 1.126 -0.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.301 -1.111 -0.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.677 -0.217 -1.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.443 -1.383 -1.631 1.00 0.00 H new ATOM 489 N PHE A 38 -5.792 -0.989 -4.952 1.00 0.00 N ATOM 490 CA PHE A 38 -5.439 -1.634 -6.243 1.00 0.00 C ATOM 491 C PHE A 38 -6.686 -2.216 -6.920 1.00 0.00 C ATOM 492 O PHE A 38 -7.335 -3.109 -6.416 1.00 0.00 O ATOM 493 CB PHE A 38 -4.381 -2.719 -6.031 1.00 0.00 C ATOM 494 CG PHE A 38 -4.751 -3.680 -4.929 1.00 0.00 C ATOM 495 CD1 PHE A 38 -5.986 -3.602 -4.271 1.00 0.00 C ATOM 496 CD2 PHE A 38 -3.833 -4.671 -4.574 1.00 0.00 C ATOM 497 CE1 PHE A 38 -6.295 -4.517 -3.263 1.00 0.00 C ATOM 498 CE2 PHE A 38 -4.141 -5.585 -3.570 1.00 0.00 C ATOM 499 CZ PHE A 38 -5.372 -5.512 -2.912 1.00 0.00 C ATOM 0 H PHE A 38 -5.337 -1.378 -4.126 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.021 -0.873 -6.902 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.242 -3.272 -6.960 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -3.426 -2.249 -5.794 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -6.697 -2.836 -4.543 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.881 -4.728 -5.080 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -7.245 -4.458 -2.753 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.429 -6.350 -3.300 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.612 -6.222 -2.134 1.00 0.00 H new ATOM 509 N SER A 39 -7.021 -1.702 -8.073 1.00 0.00 N ATOM 510 CA SER A 39 -8.221 -2.197 -8.806 1.00 0.00 C ATOM 511 C SER A 39 -8.285 -3.723 -8.732 1.00 0.00 C ATOM 512 O SER A 39 -7.330 -4.380 -8.367 1.00 0.00 O ATOM 513 CB SER A 39 -8.131 -1.766 -10.270 1.00 0.00 C ATOM 514 OG SER A 39 -6.815 -1.304 -10.543 1.00 0.00 O ATOM 0 H SER A 39 -6.510 -0.954 -8.542 1.00 0.00 H new ATOM 0 HA SER A 39 -9.118 -1.778 -8.350 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.378 -2.603 -10.923 1.00 0.00 H new ATOM 0 HB3 SER A 39 -8.855 -0.978 -10.474 1.00 0.00 H new ATOM 0 HG SER A 39 -6.168 -1.849 -10.048 1.00 0.00 H new ATOM 520 N ARG A 40 -9.405 -4.292 -9.084 1.00 0.00 N ATOM 521 CA ARG A 40 -9.536 -5.768 -9.046 1.00 0.00 C ATOM 522 C ARG A 40 -8.915 -6.358 -10.311 1.00 0.00 C ATOM 523 O ARG A 40 -8.045 -5.766 -10.919 1.00 0.00 O ATOM 524 CB ARG A 40 -11.015 -6.146 -8.974 1.00 0.00 C ATOM 525 CG ARG A 40 -11.252 -7.081 -7.786 1.00 0.00 C ATOM 526 CD ARG A 40 -11.595 -6.255 -6.545 1.00 0.00 C ATOM 527 NE ARG A 40 -12.886 -5.543 -6.761 1.00 0.00 N ATOM 528 CZ ARG A 40 -13.291 -4.652 -5.897 1.00 0.00 C ATOM 529 NH1 ARG A 40 -12.609 -3.554 -5.725 1.00 0.00 N ATOM 530 NH2 ARG A 40 -14.377 -4.861 -5.203 1.00 0.00 N ATOM 0 H ARG A 40 -10.237 -3.792 -9.397 1.00 0.00 H new ATOM 0 HA ARG A 40 -9.022 -6.162 -8.169 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -11.625 -5.249 -8.870 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -11.321 -6.634 -9.900 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.064 -7.773 -8.011 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -10.362 -7.683 -7.600 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -11.667 -6.904 -5.672 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -10.801 -5.536 -6.343 1.00 0.00 H new ATOM 0 HE ARG A 40 -13.453 -5.752 -7.583 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -11.759 -3.391 -6.265 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -12.925 -2.858 -5.050 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -14.909 -5.721 -5.336 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -14.693 -4.164 -4.528 1.00 0.00 H new ATOM 544 N ALA A 41 -9.350 -7.516 -10.718 1.00 0.00 N ATOM 545 CA ALA A 41 -8.775 -8.126 -11.946 1.00 0.00 C ATOM 546 C ALA A 41 -9.527 -7.612 -13.171 1.00 0.00 C ATOM 547 O ALA A 41 -10.489 -6.877 -13.059 1.00 0.00 O ATOM 548 CB ALA A 41 -8.897 -9.648 -11.868 1.00 0.00 C ATOM 0 H ALA A 41 -10.075 -8.064 -10.256 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.723 -7.853 -12.028 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.475 -10.093 -12.769 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.355 -10.012 -10.995 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.948 -9.925 -11.784 1.00 0.00 H new ATOM 554 N GLY A 42 -9.092 -7.988 -14.339 1.00 0.00 N ATOM 555 CA GLY A 42 -9.774 -7.517 -15.570 1.00 0.00 C ATOM 556 C GLY A 42 -9.488 -6.027 -15.773 1.00 0.00 C ATOM 557 O GLY A 42 -10.165 -5.356 -16.526 1.00 0.00 O ATOM 0 H GLY A 42 -8.292 -8.602 -14.493 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.426 -8.086 -16.432 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.848 -7.685 -15.490 1.00 0.00 H new ATOM 561 N LYS A 43 -8.490 -5.501 -15.110 1.00 0.00 N ATOM 562 CA LYS A 43 -8.178 -4.052 -15.280 1.00 0.00 C ATOM 563 C LYS A 43 -7.308 -3.869 -16.527 1.00 0.00 C ATOM 564 O LYS A 43 -6.291 -4.502 -16.677 1.00 0.00 O ATOM 565 CB LYS A 43 -7.436 -3.534 -14.041 1.00 0.00 C ATOM 566 CG LYS A 43 -6.729 -2.208 -14.359 1.00 0.00 C ATOM 567 CD LYS A 43 -7.760 -1.079 -14.413 1.00 0.00 C ATOM 568 CE LYS A 43 -7.037 0.267 -14.499 1.00 0.00 C ATOM 569 NZ LYS A 43 -6.780 0.782 -13.125 1.00 0.00 N ATOM 0 H LYS A 43 -7.884 -6.007 -14.465 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.103 -3.488 -15.398 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.139 -3.391 -13.221 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -6.706 -4.273 -13.710 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -5.978 -1.993 -13.599 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.205 -2.282 -15.312 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.413 -1.209 -15.276 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -8.394 -1.108 -13.527 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -6.096 0.153 -15.038 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -7.641 0.981 -15.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -5.841 1.228 -13.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -7.506 1.484 -12.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.813 -0.006 -12.447 1.00 0.00 H new ATOM 583 N ILE A 44 -7.681 -3.009 -17.426 1.00 0.00 N ATOM 584 CA ILE A 44 -6.841 -2.838 -18.641 1.00 0.00 C ATOM 585 C ILE A 44 -5.609 -1.992 -18.304 1.00 0.00 C ATOM 586 O ILE A 44 -5.667 -0.781 -18.226 1.00 0.00 O ATOM 587 CB ILE A 44 -7.677 -2.191 -19.755 1.00 0.00 C ATOM 588 CG1 ILE A 44 -8.102 -3.281 -20.737 1.00 0.00 C ATOM 589 CG2 ILE A 44 -6.864 -1.136 -20.513 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.850 -3.949 -21.308 1.00 0.00 C ATOM 0 H ILE A 44 -8.516 -2.425 -17.377 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.496 -3.810 -18.994 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.544 -1.705 -19.307 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -8.727 -4.019 -20.234 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -8.700 -2.852 -21.541 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -7.481 -0.695 -21.296 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -6.544 -0.357 -19.821 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -5.989 -1.605 -20.962 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -7.142 -4.729 -22.011 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -6.244 -3.205 -21.824 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.271 -4.390 -20.497 1.00 0.00 H new ATOM 602 N CYS A 45 -4.491 -2.638 -18.119 1.00 0.00 N ATOM 603 CA CYS A 45 -3.235 -1.906 -17.801 1.00 0.00 C ATOM 604 C CYS A 45 -2.535 -1.538 -19.106 1.00 0.00 C ATOM 605 O CYS A 45 -1.787 -0.586 -19.178 1.00 0.00 O ATOM 606 CB CYS A 45 -2.322 -2.804 -16.968 1.00 0.00 C ATOM 607 SG CYS A 45 -2.133 -4.405 -17.788 1.00 0.00 S ATOM 0 H CYS A 45 -4.394 -3.652 -18.175 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.464 -1.002 -17.237 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.348 -2.332 -16.841 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.741 -2.942 -15.971 1.00 0.00 H new ATOM 612 N ARG A 46 -2.779 -2.290 -20.143 1.00 0.00 N ATOM 613 CA ARG A 46 -2.131 -1.988 -21.449 1.00 0.00 C ATOM 614 C ARG A 46 -3.120 -2.244 -22.586 1.00 0.00 C ATOM 615 O ARG A 46 -4.217 -2.722 -22.375 1.00 0.00 O ATOM 616 CB ARG A 46 -0.905 -2.884 -21.637 1.00 0.00 C ATOM 617 CG ARG A 46 0.101 -2.622 -20.515 1.00 0.00 C ATOM 618 CD ARG A 46 1.382 -3.414 -20.788 1.00 0.00 C ATOM 619 NE ARG A 46 2.553 -2.495 -20.750 1.00 0.00 N ATOM 620 CZ ARG A 46 2.725 -1.696 -19.733 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.248 -2.151 -18.626 1.00 0.00 N ATOM 622 NH2 ARG A 46 2.375 -0.443 -19.822 1.00 0.00 N ATOM 0 H ARG A 46 -3.399 -3.100 -20.142 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.824 -0.942 -21.460 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.204 -3.932 -21.633 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.444 -2.688 -22.605 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.325 -1.557 -20.453 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.324 -2.915 -19.555 1.00 0.00 H new ATOM 0 HD2 ARG A 46 1.500 -4.202 -20.044 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.320 -3.901 -21.761 1.00 0.00 H new ATOM 0 HE ARG A 46 3.222 -2.490 -21.520 1.00 0.00 H new ATOM 0 HH11 ARG A 46 3.522 -3.131 -18.557 1.00 0.00 H new ATOM 0 HH12 ARG A 46 3.382 -1.526 -17.831 1.00 0.00 H new ATOM 0 HH21 ARG A 46 1.967 -0.088 -20.687 1.00 0.00 H new ATOM 0 HH22 ARG A 46 2.509 0.182 -19.027 1.00 0.00 H new ATOM 636 N ILE A 47 -2.736 -1.930 -23.792 1.00 0.00 N ATOM 637 CA ILE A 47 -3.645 -2.154 -24.948 1.00 0.00 C ATOM 638 C ILE A 47 -2.871 -2.860 -26.063 1.00 0.00 C ATOM 639 O ILE A 47 -2.249 -2.230 -26.895 1.00 0.00 O ATOM 640 CB ILE A 47 -4.162 -0.808 -25.456 1.00 0.00 C ATOM 641 CG1 ILE A 47 -4.996 -1.026 -26.723 1.00 0.00 C ATOM 642 CG2 ILE A 47 -2.976 0.103 -25.778 1.00 0.00 C ATOM 643 CD1 ILE A 47 -6.425 -0.536 -26.482 1.00 0.00 C ATOM 0 H ILE A 47 -1.829 -1.527 -24.026 1.00 0.00 H new ATOM 0 HA ILE A 47 -4.489 -2.771 -24.640 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.781 -0.343 -24.689 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.552 -0.488 -27.561 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.002 -2.083 -26.990 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.343 1.063 -26.140 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.381 0.258 -24.878 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -2.358 -0.362 -26.546 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -7.019 -0.690 -27.383 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.866 -1.094 -25.656 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.409 0.526 -26.236 1.00 0.00 H new ATOM 655 N ALA A 48 -2.899 -4.164 -26.083 1.00 0.00 N ATOM 656 CA ALA A 48 -2.159 -4.908 -27.140 1.00 0.00 C ATOM 657 C ALA A 48 -2.421 -4.265 -28.501 1.00 0.00 C ATOM 658 O ALA A 48 -3.460 -3.681 -28.735 1.00 0.00 O ATOM 659 CB ALA A 48 -2.625 -6.364 -27.163 1.00 0.00 C ATOM 0 H ALA A 48 -3.402 -4.746 -25.413 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.091 -4.873 -26.925 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.083 -6.907 -27.937 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.431 -6.823 -26.194 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.694 -6.401 -27.375 1.00 0.00 H new ATOM 665 N LYS A 49 -1.480 -4.361 -29.399 1.00 0.00 N ATOM 666 CA LYS A 49 -1.663 -3.751 -30.744 1.00 0.00 C ATOM 667 C LYS A 49 -1.414 -4.794 -31.828 1.00 0.00 C ATOM 668 O LYS A 49 -2.171 -4.933 -32.769 1.00 0.00 O ATOM 669 CB LYS A 49 -0.675 -2.607 -30.905 1.00 0.00 C ATOM 670 CG LYS A 49 -0.954 -1.536 -29.847 1.00 0.00 C ATOM 671 CD LYS A 49 -0.661 -0.151 -30.427 1.00 0.00 C ATOM 672 CE LYS A 49 0.665 0.367 -29.866 1.00 0.00 C ATOM 673 NZ LYS A 49 0.398 1.275 -28.713 1.00 0.00 N ATOM 0 H LYS A 49 -0.589 -4.838 -29.258 1.00 0.00 H new ATOM 0 HA LYS A 49 -2.683 -3.379 -30.839 1.00 0.00 H new ATOM 0 HB2 LYS A 49 0.345 -2.977 -30.803 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -0.760 -2.177 -31.903 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -1.993 -1.593 -29.523 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.336 -1.711 -28.967 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -0.612 -0.203 -31.515 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -1.468 0.538 -30.177 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.288 -0.469 -29.548 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.217 0.899 -30.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 1.300 1.627 -28.332 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -0.181 2.079 -29.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -0.111 0.754 -27.971 1.00 0.00 H new ATOM 687 N GLY A 50 -0.347 -5.517 -31.702 1.00 0.00 N ATOM 688 CA GLY A 50 -0.013 -6.555 -32.715 1.00 0.00 C ATOM 689 C GLY A 50 -1.122 -7.608 -32.770 1.00 0.00 C ATOM 690 O GLY A 50 -2.228 -7.341 -33.199 1.00 0.00 O ATOM 0 H GLY A 50 0.319 -5.436 -30.933 1.00 0.00 H new ATOM 0 HA2 GLY A 50 0.110 -6.093 -33.694 1.00 0.00 H new ATOM 0 HA3 GLY A 50 0.937 -7.028 -32.464 1.00 0.00 H new ATOM 694 N ASP A 51 -0.831 -8.804 -32.339 1.00 0.00 N ATOM 695 CA ASP A 51 -1.852 -9.880 -32.360 1.00 0.00 C ATOM 696 C ASP A 51 -1.839 -10.610 -31.017 1.00 0.00 C ATOM 697 O ASP A 51 -0.928 -11.353 -30.713 1.00 0.00 O ATOM 698 CB ASP A 51 -1.537 -10.864 -33.482 1.00 0.00 C ATOM 699 CG ASP A 51 -2.811 -11.154 -34.278 1.00 0.00 C ATOM 700 OD1 ASP A 51 -3.869 -11.198 -33.671 1.00 0.00 O ATOM 701 OD2 ASP A 51 -2.707 -11.326 -35.482 1.00 0.00 O ATOM 0 H ASP A 51 0.079 -9.081 -31.971 1.00 0.00 H new ATOM 0 HA ASP A 51 -2.837 -9.447 -32.531 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.771 -10.451 -34.138 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.136 -11.789 -33.067 1.00 0.00 H new ATOM 706 N TRP A 52 -2.839 -10.393 -30.208 1.00 0.00 N ATOM 707 CA TRP A 52 -2.882 -11.065 -28.875 1.00 0.00 C ATOM 708 C TRP A 52 -4.118 -10.591 -28.107 1.00 0.00 C ATOM 709 O TRP A 52 -5.003 -9.969 -28.660 1.00 0.00 O ATOM 710 CB TRP A 52 -1.620 -10.724 -28.063 1.00 0.00 C ATOM 711 CG TRP A 52 -0.947 -9.506 -28.624 1.00 0.00 C ATOM 712 CD1 TRP A 52 -1.577 -8.360 -28.972 1.00 0.00 C ATOM 713 CD2 TRP A 52 0.466 -9.298 -28.912 1.00 0.00 C ATOM 714 NE1 TRP A 52 -0.642 -7.465 -29.456 1.00 0.00 N ATOM 715 CE2 TRP A 52 0.630 -7.995 -29.439 1.00 0.00 C ATOM 716 CE3 TRP A 52 1.610 -10.103 -28.770 1.00 0.00 C ATOM 717 CZ2 TRP A 52 1.883 -7.507 -29.809 1.00 0.00 C ATOM 718 CZ3 TRP A 52 2.874 -9.615 -29.143 1.00 0.00 C ATOM 719 CH2 TRP A 52 3.010 -8.319 -29.662 1.00 0.00 C ATOM 0 H TRP A 52 -3.629 -9.780 -30.411 1.00 0.00 H new ATOM 0 HA TRP A 52 -2.927 -12.144 -29.025 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.887 -10.551 -27.020 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -0.930 -11.568 -28.080 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -2.638 -8.175 -28.886 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.866 -6.526 -29.786 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.517 -11.103 -28.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 1.981 -6.508 -30.207 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.746 -10.242 -29.029 1.00 0.00 H new ATOM 0 HH2 TRP A 52 3.984 -7.950 -29.947 1.00 0.00 H new ATOM 730 N ASN A 53 -4.183 -10.880 -26.836 1.00 0.00 N ATOM 731 CA ASN A 53 -5.358 -10.445 -26.029 1.00 0.00 C ATOM 732 C ASN A 53 -4.995 -9.180 -25.248 1.00 0.00 C ATOM 733 O ASN A 53 -3.844 -8.799 -25.170 1.00 0.00 O ATOM 734 CB ASN A 53 -5.745 -11.557 -25.051 1.00 0.00 C ATOM 735 CG ASN A 53 -7.076 -12.177 -25.478 1.00 0.00 C ATOM 736 OD1 ASN A 53 -8.067 -11.488 -25.610 1.00 0.00 O ATOM 737 ND2 ASN A 53 -7.141 -13.462 -25.702 1.00 0.00 N ATOM 0 H ASN A 53 -3.472 -11.399 -26.321 1.00 0.00 H new ATOM 0 HA ASN A 53 -6.199 -10.236 -26.690 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.968 -12.321 -25.027 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.827 -11.155 -24.041 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -8.024 -13.886 -25.988 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -6.309 -14.042 -25.591 1.00 0.00 H new ATOM 744 N ASP A 54 -5.964 -8.526 -24.670 1.00 0.00 N ATOM 745 CA ASP A 54 -5.663 -7.287 -23.895 1.00 0.00 C ATOM 746 C ASP A 54 -5.056 -7.668 -22.544 1.00 0.00 C ATOM 747 O ASP A 54 -5.405 -8.672 -21.956 1.00 0.00 O ATOM 748 CB ASP A 54 -6.944 -6.489 -23.670 1.00 0.00 C ATOM 749 CG ASP A 54 -7.932 -6.754 -24.808 1.00 0.00 C ATOM 750 OD1 ASP A 54 -7.501 -6.771 -25.949 1.00 0.00 O ATOM 751 OD2 ASP A 54 -9.104 -6.935 -24.519 1.00 0.00 O ATOM 0 H ASP A 54 -6.948 -8.793 -24.700 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.956 -6.676 -24.456 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.392 -6.767 -22.716 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.715 -5.425 -23.617 1.00 0.00 H new ATOM 756 N ASP A 55 -4.146 -6.875 -22.047 1.00 0.00 N ATOM 757 CA ASP A 55 -3.515 -7.197 -20.735 1.00 0.00 C ATOM 758 C ASP A 55 -4.411 -6.710 -19.594 1.00 0.00 C ATOM 759 O ASP A 55 -4.700 -5.537 -19.473 1.00 0.00 O ATOM 760 CB ASP A 55 -2.156 -6.511 -20.638 1.00 0.00 C ATOM 761 CG ASP A 55 -1.128 -7.493 -20.071 1.00 0.00 C ATOM 762 OD1 ASP A 55 -1.260 -7.853 -18.913 1.00 0.00 O ATOM 763 OD2 ASP A 55 -0.227 -7.867 -20.803 1.00 0.00 O ATOM 0 H ASP A 55 -3.813 -6.020 -22.492 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.386 -8.277 -20.657 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -1.840 -6.165 -21.622 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.226 -5.631 -19.998 1.00 0.00 H new ATOM 768 N ARG A 56 -4.846 -7.607 -18.751 1.00 0.00 N ATOM 769 CA ARG A 56 -5.716 -7.205 -17.613 1.00 0.00 C ATOM 770 C ARG A 56 -4.950 -7.397 -16.306 1.00 0.00 C ATOM 771 O ARG A 56 -4.092 -8.251 -16.199 1.00 0.00 O ATOM 772 CB ARG A 56 -6.975 -8.065 -17.599 1.00 0.00 C ATOM 773 CG ARG A 56 -7.441 -8.336 -19.034 1.00 0.00 C ATOM 774 CD ARG A 56 -8.858 -7.791 -19.223 1.00 0.00 C ATOM 775 NE ARG A 56 -9.319 -8.071 -20.613 1.00 0.00 N ATOM 776 CZ ARG A 56 -10.470 -7.610 -21.023 1.00 0.00 C ATOM 777 NH1 ARG A 56 -10.765 -6.349 -20.854 1.00 0.00 N ATOM 778 NH2 ARG A 56 -11.326 -8.409 -21.599 1.00 0.00 N ATOM 0 H ARG A 56 -4.635 -8.604 -18.803 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.000 -6.158 -17.722 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.776 -9.007 -17.088 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -7.764 -7.560 -17.041 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.761 -7.864 -19.743 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -7.422 -9.407 -19.238 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -9.535 -8.253 -18.504 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.874 -6.718 -19.033 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.736 -8.622 -21.243 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -10.097 -5.725 -20.402 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -11.664 -5.988 -21.174 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -11.096 -9.394 -21.729 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -12.225 -8.048 -21.919 1.00 0.00 H new ATOM 792 N CYS A 57 -5.259 -6.623 -15.304 1.00 0.00 N ATOM 793 CA CYS A 57 -4.560 -6.779 -14.006 1.00 0.00 C ATOM 794 C CYS A 57 -5.330 -7.799 -13.191 1.00 0.00 C ATOM 795 O CYS A 57 -6.463 -8.108 -13.506 1.00 0.00 O ATOM 796 CB CYS A 57 -4.544 -5.445 -13.255 1.00 0.00 C ATOM 797 SG CYS A 57 -4.311 -4.088 -14.424 1.00 0.00 S ATOM 0 H CYS A 57 -5.967 -5.889 -15.331 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.531 -7.101 -14.168 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.479 -5.312 -12.711 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.742 -5.443 -12.516 1.00 0.00 H new ATOM 802 N THR A 58 -4.733 -8.316 -12.152 1.00 0.00 N ATOM 803 CA THR A 58 -5.437 -9.316 -11.306 1.00 0.00 C ATOM 804 C THR A 58 -6.243 -8.581 -10.235 1.00 0.00 C ATOM 805 O THR A 58 -6.293 -7.367 -10.208 1.00 0.00 O ATOM 806 CB THR A 58 -4.409 -10.236 -10.641 1.00 0.00 C ATOM 807 OG1 THR A 58 -3.566 -9.468 -9.794 1.00 0.00 O ATOM 808 CG2 THR A 58 -3.567 -10.922 -11.719 1.00 0.00 C ATOM 0 H THR A 58 -3.785 -8.087 -11.853 1.00 0.00 H new ATOM 0 HA THR A 58 -6.108 -9.916 -11.921 1.00 0.00 H new ATOM 0 HB THR A 58 -4.925 -10.992 -10.049 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.738 -9.963 -9.621 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.835 -11.577 -11.247 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.216 -11.511 -12.368 1.00 0.00 H new ATOM 0 HG23 THR A 58 -3.050 -10.167 -12.312 1.00 0.00 H new ATOM 816 N GLY A 59 -6.876 -9.300 -9.352 1.00 0.00 N ATOM 817 CA GLY A 59 -7.676 -8.632 -8.291 1.00 0.00 C ATOM 818 C GLY A 59 -6.860 -8.571 -6.997 1.00 0.00 C ATOM 819 O GLY A 59 -7.403 -8.459 -5.917 1.00 0.00 O ATOM 0 H GLY A 59 -6.874 -10.319 -9.319 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -7.951 -7.626 -8.608 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.604 -9.178 -8.123 1.00 0.00 H new ATOM 823 N GLN A 60 -5.561 -8.657 -7.097 1.00 0.00 N ATOM 824 CA GLN A 60 -4.722 -8.615 -5.864 1.00 0.00 C ATOM 825 C GLN A 60 -3.478 -7.740 -6.076 1.00 0.00 C ATOM 826 O GLN A 60 -2.860 -7.299 -5.127 1.00 0.00 O ATOM 827 CB GLN A 60 -4.276 -10.036 -5.513 1.00 0.00 C ATOM 828 CG GLN A 60 -3.235 -10.505 -6.531 1.00 0.00 C ATOM 829 CD GLN A 60 -3.252 -12.032 -6.616 1.00 0.00 C ATOM 830 OE1 GLN A 60 -3.066 -12.594 -7.677 1.00 0.00 O ATOM 831 NE2 GLN A 60 -3.470 -12.731 -5.537 1.00 0.00 N ATOM 0 H GLN A 60 -5.047 -8.754 -7.973 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.315 -8.189 -5.055 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.855 -10.059 -4.508 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -5.133 -10.710 -5.515 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -3.448 -10.074 -7.509 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -2.244 -10.158 -6.239 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -3.626 -12.259 -4.646 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -3.484 -13.750 -5.584 1.00 0.00 H new ATOM 840 N SER A 61 -3.089 -7.490 -7.299 1.00 0.00 N ATOM 841 CA SER A 61 -1.875 -6.653 -7.526 1.00 0.00 C ATOM 842 C SER A 61 -2.262 -5.351 -8.228 1.00 0.00 C ATOM 843 O SER A 61 -3.410 -5.124 -8.556 1.00 0.00 O ATOM 844 CB SER A 61 -0.879 -7.423 -8.394 1.00 0.00 C ATOM 845 OG SER A 61 0.420 -6.871 -8.219 1.00 0.00 O ATOM 0 H SER A 61 -3.554 -7.826 -8.142 1.00 0.00 H new ATOM 0 HA SER A 61 -1.418 -6.419 -6.564 1.00 0.00 H new ATOM 0 HB2 SER A 61 -0.879 -8.478 -8.119 1.00 0.00 H new ATOM 0 HB3 SER A 61 -1.173 -7.367 -9.442 1.00 0.00 H new ATOM 0 HG SER A 61 1.062 -7.363 -8.773 1.00 0.00 H new ATOM 851 N ALA A 62 -1.306 -4.495 -8.460 1.00 0.00 N ATOM 852 CA ALA A 62 -1.604 -3.206 -9.142 1.00 0.00 C ATOM 853 C ALA A 62 -0.724 -3.077 -10.386 1.00 0.00 C ATOM 854 O ALA A 62 -1.147 -2.579 -11.409 1.00 0.00 O ATOM 855 CB ALA A 62 -1.314 -2.047 -8.188 1.00 0.00 C ATOM 0 H ALA A 62 -0.328 -4.634 -8.205 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.654 -3.180 -9.434 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -1.532 -1.102 -8.686 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.939 -2.141 -7.300 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -0.264 -2.070 -7.897 1.00 0.00 H new ATOM 861 N ASP A 63 0.498 -3.531 -10.308 1.00 0.00 N ATOM 862 CA ASP A 63 1.403 -3.439 -11.488 1.00 0.00 C ATOM 863 C ASP A 63 0.815 -4.257 -12.634 1.00 0.00 C ATOM 864 O ASP A 63 -0.138 -4.990 -12.459 1.00 0.00 O ATOM 865 CB ASP A 63 2.776 -3.987 -11.122 1.00 0.00 C ATOM 866 CG ASP A 63 3.436 -3.071 -10.090 1.00 0.00 C ATOM 867 OD1 ASP A 63 2.778 -2.732 -9.120 1.00 0.00 O ATOM 868 OD2 ASP A 63 4.590 -2.726 -10.287 1.00 0.00 O ATOM 0 H ASP A 63 0.908 -3.961 -9.479 1.00 0.00 H new ATOM 0 HA ASP A 63 1.502 -2.398 -11.794 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.681 -4.996 -10.720 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.400 -4.057 -12.013 1.00 0.00 H new ATOM 873 N CYS A 64 1.370 -4.139 -13.808 1.00 0.00 N ATOM 874 CA CYS A 64 0.830 -4.913 -14.958 1.00 0.00 C ATOM 875 C CYS A 64 1.938 -5.750 -15.589 1.00 0.00 C ATOM 876 O CYS A 64 2.864 -5.221 -16.173 1.00 0.00 O ATOM 877 CB CYS A 64 0.252 -3.952 -15.993 1.00 0.00 C ATOM 878 SG CYS A 64 -0.194 -4.874 -17.486 1.00 0.00 S ATOM 0 H CYS A 64 2.170 -3.543 -14.019 1.00 0.00 H new ATOM 0 HA CYS A 64 0.043 -5.579 -14.605 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.625 -3.448 -15.588 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.981 -3.178 -16.234 1.00 0.00 H new ATOM 883 N PRO A 65 1.803 -7.041 -15.447 1.00 0.00 N ATOM 884 CA PRO A 65 2.769 -8.003 -15.981 1.00 0.00 C ATOM 885 C PRO A 65 2.500 -8.264 -17.468 1.00 0.00 C ATOM 886 O PRO A 65 1.505 -7.832 -18.014 1.00 0.00 O ATOM 887 CB PRO A 65 2.502 -9.259 -15.154 1.00 0.00 C ATOM 888 CG PRO A 65 1.067 -9.139 -14.599 1.00 0.00 C ATOM 889 CD PRO A 65 0.669 -7.664 -14.729 1.00 0.00 C ATOM 0 HA PRO A 65 3.802 -7.660 -15.916 1.00 0.00 H new ATOM 0 HB2 PRO A 65 2.604 -10.154 -15.768 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.223 -9.346 -14.342 1.00 0.00 H new ATOM 0 HG2 PRO A 65 0.381 -9.776 -15.157 1.00 0.00 H new ATOM 0 HG3 PRO A 65 1.026 -9.461 -13.559 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.263 -7.551 -15.283 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.517 -7.205 -13.752 1.00 0.00 H new ATOM 897 N ARG A 66 3.379 -8.973 -18.123 1.00 0.00 N ATOM 898 CA ARG A 66 3.178 -9.267 -19.562 1.00 0.00 C ATOM 899 C ARG A 66 3.210 -10.781 -19.778 1.00 0.00 C ATOM 900 O ARG A 66 3.977 -11.489 -19.158 1.00 0.00 O ATOM 901 CB ARG A 66 4.291 -8.610 -20.381 1.00 0.00 C ATOM 902 CG ARG A 66 4.291 -7.101 -20.127 1.00 0.00 C ATOM 903 CD ARG A 66 4.236 -6.359 -21.463 1.00 0.00 C ATOM 904 NE ARG A 66 2.965 -6.695 -22.165 1.00 0.00 N ATOM 905 CZ ARG A 66 2.561 -5.964 -23.168 1.00 0.00 C ATOM 906 NH1 ARG A 66 3.432 -5.395 -23.955 1.00 0.00 N ATOM 907 NH2 ARG A 66 1.284 -5.804 -23.383 1.00 0.00 N ATOM 0 H ARG A 66 4.230 -9.361 -17.717 1.00 0.00 H new ATOM 0 HA ARG A 66 2.214 -8.872 -19.883 1.00 0.00 H new ATOM 0 HB2 ARG A 66 5.257 -9.035 -20.108 1.00 0.00 H new ATOM 0 HB3 ARG A 66 4.143 -8.811 -21.442 1.00 0.00 H new ATOM 0 HG2 ARG A 66 3.436 -6.825 -19.510 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.187 -6.814 -19.576 1.00 0.00 H new ATOM 0 HD2 ARG A 66 4.299 -5.284 -21.297 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.090 -6.637 -22.081 1.00 0.00 H new ATOM 0 HE ARG A 66 2.411 -7.496 -21.862 1.00 0.00 H new ATOM 0 HH11 ARG A 66 4.430 -5.521 -23.787 1.00 0.00 H new ATOM 0 HH12 ARG A 66 3.115 -4.824 -24.738 1.00 0.00 H new ATOM 0 HH21 ARG A 66 0.603 -6.250 -22.768 1.00 0.00 H new ATOM 0 HH22 ARG A 66 0.966 -5.233 -24.166 1.00 0.00 H new ATOM 921 N TYR A 67 2.382 -11.286 -20.652 1.00 0.00 N ATOM 922 CA TYR A 67 2.371 -12.751 -20.900 1.00 0.00 C ATOM 923 C TYR A 67 1.494 -13.065 -22.114 1.00 0.00 C ATOM 924 O TYR A 67 0.894 -14.119 -22.202 1.00 0.00 O ATOM 925 CB TYR A 67 1.820 -13.471 -19.667 1.00 0.00 C ATOM 926 CG TYR A 67 0.368 -13.104 -19.471 1.00 0.00 C ATOM 927 CD1 TYR A 67 0.019 -11.811 -19.061 1.00 0.00 C ATOM 928 CD2 TYR A 67 -0.631 -14.058 -19.699 1.00 0.00 C ATOM 929 CE1 TYR A 67 -1.327 -11.474 -18.877 1.00 0.00 C ATOM 930 CE2 TYR A 67 -1.978 -13.721 -19.517 1.00 0.00 C ATOM 931 CZ TYR A 67 -2.326 -12.429 -19.105 1.00 0.00 C ATOM 932 OH TYR A 67 -3.653 -12.097 -18.926 1.00 0.00 O ATOM 0 H TYR A 67 1.715 -10.746 -21.203 1.00 0.00 H new ATOM 0 HA TYR A 67 3.388 -13.092 -21.097 1.00 0.00 H new ATOM 0 HB2 TYR A 67 1.919 -14.550 -19.789 1.00 0.00 H new ATOM 0 HB3 TYR A 67 2.397 -13.195 -18.784 1.00 0.00 H new ATOM 0 HD1 TYR A 67 0.789 -11.074 -18.887 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -0.362 -15.055 -20.016 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -1.595 -10.477 -18.559 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -2.748 -14.457 -19.694 1.00 0.00 H new ATOM 0 HH TYR A 67 -4.215 -12.874 -19.128 1.00 0.00 H new ATOM 942 N HIS A 68 1.416 -12.162 -23.053 1.00 0.00 N ATOM 943 CA HIS A 68 0.579 -12.418 -24.260 1.00 0.00 C ATOM 944 C HIS A 68 1.472 -12.906 -25.403 1.00 0.00 C ATOM 945 O HIS A 68 1.201 -12.544 -26.535 1.00 0.00 O ATOM 946 CB HIS A 68 -0.126 -11.125 -24.680 1.00 0.00 C ATOM 947 CG HIS A 68 -1.407 -10.979 -23.907 1.00 0.00 C ATOM 948 ND1 HIS A 68 -2.188 -12.070 -23.556 1.00 0.00 N ATOM 949 CD2 HIS A 68 -2.060 -9.877 -23.413 1.00 0.00 C ATOM 950 CE1 HIS A 68 -3.255 -11.604 -22.881 1.00 0.00 C ATOM 951 NE2 HIS A 68 -3.226 -10.274 -22.765 1.00 0.00 N ATOM 952 OXT HIS A 68 2.410 -13.636 -25.125 1.00 0.00 O ATOM 0 H HIS A 68 1.894 -11.261 -23.037 1.00 0.00 H new ATOM 0 HA HIS A 68 -0.167 -13.178 -24.029 1.00 0.00 H new ATOM 0 HB2 HIS A 68 0.522 -10.268 -24.496 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -0.334 -11.143 -25.750 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -1.720 -8.857 -23.512 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -4.039 -12.230 -22.482 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -3.911 -9.677 -22.301 1.00 0.00 H new