USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 456 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 26 GLN : amide:sc= -0.358 X(o=-0.36,f=-0.01) USER MOD Set 1.2: A 37 LYS NZ :NH3+ 159:sc= 0 (180deg=0) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 5:sc= 0.105 USER MOD Single : A 11 ASN : amide:sc= -2.15! C(o=-2.2!,f=-14!) USER MOD Single : A 18 THR OG1 : rot -7:sc= 0.715 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.343 X(o=-0.34,f=-0.48) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ -162:sc= -0.242! (180deg=-1.42!) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.0499 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.561 X(o=-0.56,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.115 -9.802 4.244 1.00 0.00 N ATOM 2 CA GLY A 1 -8.202 -9.313 5.317 1.00 0.00 C ATOM 3 C GLY A 1 -8.922 -8.250 6.150 1.00 0.00 C ATOM 4 O GLY A 1 -8.991 -8.336 7.359 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.628 -10.525 3.676 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.966 -10.216 4.675 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.388 -9.007 3.632 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.893 -10.142 5.953 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.297 -8.895 4.877 1.00 0.00 H new ATOM 10 N LYS A 2 -9.458 -7.246 5.509 1.00 0.00 N ATOM 11 CA LYS A 2 -10.172 -6.177 6.263 1.00 0.00 C ATOM 12 C LYS A 2 -11.506 -5.872 5.577 1.00 0.00 C ATOM 13 O LYS A 2 -11.632 -5.967 4.371 1.00 0.00 O ATOM 14 CB LYS A 2 -9.313 -4.913 6.287 1.00 0.00 C ATOM 15 CG LYS A 2 -8.127 -5.121 7.231 1.00 0.00 C ATOM 16 CD LYS A 2 -7.773 -3.793 7.905 1.00 0.00 C ATOM 17 CE LYS A 2 -7.263 -2.805 6.854 1.00 0.00 C ATOM 18 NZ LYS A 2 -5.785 -2.941 6.719 1.00 0.00 N ATOM 0 H LYS A 2 -9.432 -7.121 4.497 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.356 -6.513 7.283 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.957 -4.683 5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.909 -4.062 6.616 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.375 -5.869 7.984 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.269 -5.500 6.676 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.649 -3.384 8.409 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.012 -3.953 8.669 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -7.745 -2.996 5.895 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.520 -1.786 7.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.438 -2.269 6.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.333 -2.738 7.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -5.551 -3.911 6.425 1.00 0.00 H new ATOM 32 N GLU A 3 -12.504 -5.507 6.336 1.00 0.00 N ATOM 33 CA GLU A 3 -13.827 -5.197 5.726 1.00 0.00 C ATOM 34 C GLU A 3 -14.014 -3.680 5.642 1.00 0.00 C ATOM 35 O GLU A 3 -15.082 -3.195 5.324 1.00 0.00 O ATOM 36 CB GLU A 3 -14.939 -5.799 6.587 1.00 0.00 C ATOM 37 CG GLU A 3 -15.142 -7.269 6.211 1.00 0.00 C ATOM 38 CD GLU A 3 -16.592 -7.669 6.481 1.00 0.00 C ATOM 39 OE1 GLU A 3 -17.214 -7.039 7.321 1.00 0.00 O ATOM 40 OE2 GLU A 3 -17.058 -8.600 5.845 1.00 0.00 O ATOM 0 H GLU A 3 -12.460 -5.410 7.350 1.00 0.00 H new ATOM 0 HA GLU A 3 -13.870 -5.622 4.723 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.681 -5.716 7.643 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -15.866 -5.245 6.441 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -14.901 -7.423 5.159 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -14.466 -7.900 6.788 1.00 0.00 H new ATOM 47 N CYS A 4 -12.986 -2.924 5.922 1.00 0.00 N ATOM 48 CA CYS A 4 -13.118 -1.442 5.852 1.00 0.00 C ATOM 49 C CYS A 4 -11.939 -0.864 5.064 1.00 0.00 C ATOM 50 O CYS A 4 -10.904 -0.541 5.614 1.00 0.00 O ATOM 51 CB CYS A 4 -13.130 -0.861 7.269 1.00 0.00 C ATOM 52 SG CYS A 4 -13.632 0.871 7.252 1.00 0.00 S ATOM 0 H CYS A 4 -12.065 -3.268 6.195 1.00 0.00 H new ATOM 0 HA CYS A 4 -14.050 -1.181 5.351 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -13.812 -1.435 7.896 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -12.138 -0.952 7.712 1.00 0.00 H new ATOM 57 N ASP A 5 -12.094 -0.740 3.776 1.00 0.00 N ATOM 58 CA ASP A 5 -11.001 -0.195 2.927 1.00 0.00 C ATOM 59 C ASP A 5 -10.701 1.247 3.339 1.00 0.00 C ATOM 60 O ASP A 5 -9.662 1.788 3.016 1.00 0.00 O ATOM 61 CB ASP A 5 -11.450 -0.221 1.463 1.00 0.00 C ATOM 62 CG ASP A 5 -10.456 0.569 0.609 1.00 0.00 C ATOM 63 OD1 ASP A 5 -9.487 -0.023 0.165 1.00 0.00 O ATOM 64 OD2 ASP A 5 -10.683 1.752 0.414 1.00 0.00 O ATOM 0 H ASP A 5 -12.942 -0.996 3.270 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.103 -0.799 3.052 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.512 -1.250 1.109 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.447 0.209 1.370 1.00 0.00 H new ATOM 69 N CYS A 6 -11.594 1.878 4.054 1.00 0.00 N ATOM 70 CA CYS A 6 -11.336 3.282 4.478 1.00 0.00 C ATOM 71 C CYS A 6 -11.085 3.327 5.989 1.00 0.00 C ATOM 72 O CYS A 6 -11.203 2.333 6.677 1.00 0.00 O ATOM 73 CB CYS A 6 -12.543 4.157 4.122 1.00 0.00 C ATOM 74 SG CYS A 6 -13.896 3.858 5.289 1.00 0.00 S ATOM 0 H CYS A 6 -12.484 1.485 4.360 1.00 0.00 H new ATOM 0 HA CYS A 6 -10.455 3.661 3.960 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -12.259 5.209 4.145 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.873 3.938 3.107 1.00 0.00 H new ATOM 79 N SER A 7 -10.740 4.473 6.510 1.00 0.00 N ATOM 80 CA SER A 7 -10.484 4.579 7.973 1.00 0.00 C ATOM 81 C SER A 7 -11.324 5.716 8.561 1.00 0.00 C ATOM 82 O SER A 7 -11.209 6.046 9.724 1.00 0.00 O ATOM 83 CB SER A 7 -9.000 4.863 8.213 1.00 0.00 C ATOM 84 OG SER A 7 -8.573 4.171 9.378 1.00 0.00 O ATOM 0 H SER A 7 -10.625 5.340 5.985 1.00 0.00 H new ATOM 0 HA SER A 7 -10.757 3.641 8.456 1.00 0.00 H new ATOM 0 HB2 SER A 7 -8.413 4.545 7.351 1.00 0.00 H new ATOM 0 HB3 SER A 7 -8.837 5.934 8.332 1.00 0.00 H new ATOM 0 HG SER A 7 -7.622 4.349 9.534 1.00 0.00 H new ATOM 90 N SER A 8 -12.170 6.319 7.769 1.00 0.00 N ATOM 91 CA SER A 8 -13.012 7.432 8.291 1.00 0.00 C ATOM 92 C SER A 8 -14.397 7.378 7.634 1.00 0.00 C ATOM 93 O SER A 8 -14.509 7.101 6.457 1.00 0.00 O ATOM 94 CB SER A 8 -12.348 8.770 7.964 1.00 0.00 C ATOM 95 OG SER A 8 -11.235 8.966 8.827 1.00 0.00 O ATOM 0 H SER A 8 -12.314 6.089 6.786 1.00 0.00 H new ATOM 0 HA SER A 8 -13.117 7.331 9.371 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.023 8.783 6.924 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.064 9.583 8.084 1.00 0.00 H new ATOM 0 HG SER A 8 -11.100 8.164 9.374 1.00 0.00 H new ATOM 101 N PRO A 9 -15.413 7.646 8.417 1.00 0.00 N ATOM 102 CA PRO A 9 -16.808 7.638 7.940 1.00 0.00 C ATOM 103 C PRO A 9 -17.121 8.929 7.177 1.00 0.00 C ATOM 104 O PRO A 9 -18.130 9.038 6.509 1.00 0.00 O ATOM 105 CB PRO A 9 -17.628 7.555 9.231 1.00 0.00 C ATOM 106 CG PRO A 9 -16.717 8.087 10.362 1.00 0.00 C ATOM 107 CD PRO A 9 -15.268 7.981 9.850 1.00 0.00 C ATOM 0 HA PRO A 9 -17.021 6.820 7.252 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -18.537 8.151 9.152 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -17.935 6.528 9.430 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.966 9.120 10.607 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.849 7.503 11.273 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -14.728 8.918 9.987 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -14.712 7.211 10.385 1.00 0.00 H new ATOM 115 N GLU A 10 -16.263 9.909 7.271 1.00 0.00 N ATOM 116 CA GLU A 10 -16.510 11.191 6.551 1.00 0.00 C ATOM 117 C GLU A 10 -15.734 11.188 5.234 1.00 0.00 C ATOM 118 O GLU A 10 -15.415 12.225 4.687 1.00 0.00 O ATOM 119 CB GLU A 10 -16.037 12.362 7.416 1.00 0.00 C ATOM 120 CG GLU A 10 -17.217 12.921 8.213 1.00 0.00 C ATOM 121 CD GLU A 10 -17.537 14.336 7.725 1.00 0.00 C ATOM 122 OE1 GLU A 10 -16.677 15.192 7.844 1.00 0.00 O ATOM 123 OE2 GLU A 10 -18.638 14.538 7.238 1.00 0.00 O ATOM 0 H GLU A 10 -15.401 9.877 7.816 1.00 0.00 H new ATOM 0 HA GLU A 10 -17.576 11.296 6.349 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -15.251 12.032 8.095 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -15.608 13.142 6.787 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -18.088 12.277 8.093 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -16.977 12.937 9.276 1.00 0.00 H new ATOM 130 N ASN A 11 -15.427 10.029 4.723 1.00 0.00 N ATOM 131 CA ASN A 11 -14.668 9.955 3.444 1.00 0.00 C ATOM 132 C ASN A 11 -15.647 9.751 2.281 1.00 0.00 C ATOM 133 O ASN A 11 -16.583 8.984 2.393 1.00 0.00 O ATOM 134 CB ASN A 11 -13.698 8.771 3.506 1.00 0.00 C ATOM 135 CG ASN A 11 -12.643 8.911 2.407 1.00 0.00 C ATOM 136 OD1 ASN A 11 -12.943 8.778 1.238 1.00 0.00 O ATOM 137 ND2 ASN A 11 -11.406 9.170 2.738 1.00 0.00 N ATOM 0 H ASN A 11 -15.669 9.129 5.136 1.00 0.00 H new ATOM 0 HA ASN A 11 -14.112 10.880 3.292 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -13.216 8.734 4.483 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -14.243 7.835 3.383 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.693 9.260 2.015 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.154 9.282 3.720 1.00 0.00 H new ATOM 144 N PRO A 12 -15.398 10.438 1.195 1.00 0.00 N ATOM 145 CA PRO A 12 -16.243 10.344 -0.009 1.00 0.00 C ATOM 146 C PRO A 12 -15.922 9.055 -0.769 1.00 0.00 C ATOM 147 O PRO A 12 -16.717 8.560 -1.544 1.00 0.00 O ATOM 148 CB PRO A 12 -15.846 11.579 -0.824 1.00 0.00 C ATOM 149 CG PRO A 12 -14.437 11.989 -0.338 1.00 0.00 C ATOM 150 CD PRO A 12 -14.257 11.370 1.062 1.00 0.00 C ATOM 0 HA PRO A 12 -17.311 10.316 0.208 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -15.839 11.354 -1.891 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.560 12.389 -0.674 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.670 11.627 -1.023 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.342 13.074 -0.297 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -13.304 10.848 1.147 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -14.273 12.133 1.840 1.00 0.00 H new ATOM 158 N CYS A 13 -14.757 8.507 -0.549 1.00 0.00 N ATOM 159 CA CYS A 13 -14.372 7.254 -1.249 1.00 0.00 C ATOM 160 C CYS A 13 -14.554 6.065 -0.302 1.00 0.00 C ATOM 161 O CYS A 13 -13.911 5.045 -0.442 1.00 0.00 O ATOM 162 CB CYS A 13 -12.906 7.354 -1.671 1.00 0.00 C ATOM 163 SG CYS A 13 -12.817 7.954 -3.377 1.00 0.00 S ATOM 0 H CYS A 13 -14.054 8.878 0.090 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.000 7.111 -2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.369 8.031 -1.006 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.425 6.379 -1.590 1.00 0.00 H new ATOM 168 N CYS A 14 -15.423 6.189 0.664 1.00 0.00 N ATOM 169 CA CYS A 14 -15.632 5.065 1.617 1.00 0.00 C ATOM 170 C CYS A 14 -17.124 4.756 1.751 1.00 0.00 C ATOM 171 O CYS A 14 -17.936 5.633 1.968 1.00 0.00 O ATOM 172 CB CYS A 14 -15.076 5.452 2.990 1.00 0.00 C ATOM 173 SG CYS A 14 -15.569 4.208 4.213 1.00 0.00 S ATOM 0 H CYS A 14 -15.994 7.017 0.833 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.115 4.182 1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -13.989 5.525 2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -15.450 6.433 3.282 1.00 0.00 H new ATOM 178 N ASP A 15 -17.482 3.507 1.644 1.00 0.00 N ATOM 179 CA ASP A 15 -18.911 3.124 1.789 1.00 0.00 C ATOM 180 C ASP A 15 -19.184 2.823 3.263 1.00 0.00 C ATOM 181 O ASP A 15 -18.979 1.717 3.730 1.00 0.00 O ATOM 182 CB ASP A 15 -19.196 1.879 0.946 1.00 0.00 C ATOM 183 CG ASP A 15 -20.689 1.814 0.619 1.00 0.00 C ATOM 184 OD1 ASP A 15 -21.078 2.376 -0.391 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.417 1.204 1.384 1.00 0.00 O ATOM 0 H ASP A 15 -16.843 2.733 1.462 1.00 0.00 H new ATOM 0 HA ASP A 15 -19.554 3.936 1.449 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -18.612 1.909 0.026 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -18.892 0.983 1.487 1.00 0.00 H new ATOM 190 N ALA A 16 -19.628 3.807 4.000 1.00 0.00 N ATOM 191 CA ALA A 16 -19.904 3.598 5.450 1.00 0.00 C ATOM 192 C ALA A 16 -20.845 2.409 5.625 1.00 0.00 C ATOM 193 O ALA A 16 -20.782 1.695 6.607 1.00 0.00 O ATOM 194 CB ALA A 16 -20.561 4.852 6.029 1.00 0.00 C ATOM 0 H ALA A 16 -19.812 4.750 3.658 1.00 0.00 H new ATOM 0 HA ALA A 16 -18.967 3.401 5.972 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -20.763 4.700 7.089 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -19.892 5.703 5.905 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -21.497 5.047 5.505 1.00 0.00 H new ATOM 200 N ALA A 17 -21.717 2.187 4.684 1.00 0.00 N ATOM 201 CA ALA A 17 -22.657 1.041 4.804 1.00 0.00 C ATOM 202 C ALA A 17 -21.865 -0.223 5.137 1.00 0.00 C ATOM 203 O ALA A 17 -22.325 -1.083 5.859 1.00 0.00 O ATOM 204 CB ALA A 17 -23.399 0.846 3.479 1.00 0.00 C ATOM 0 H ALA A 17 -21.819 2.748 3.839 1.00 0.00 H new ATOM 0 HA ALA A 17 -23.380 1.241 5.595 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -24.088 0.006 3.568 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -23.959 1.750 3.239 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -22.680 0.643 2.686 1.00 0.00 H new ATOM 210 N THR A 18 -20.674 -0.344 4.614 1.00 0.00 N ATOM 211 CA THR A 18 -19.859 -1.553 4.902 1.00 0.00 C ATOM 212 C THR A 18 -18.437 -1.153 5.316 1.00 0.00 C ATOM 213 O THR A 18 -17.598 -1.999 5.551 1.00 0.00 O ATOM 214 CB THR A 18 -19.795 -2.428 3.649 1.00 0.00 C ATOM 215 OG1 THR A 18 -18.903 -3.510 3.875 1.00 0.00 O ATOM 216 CG2 THR A 18 -19.300 -1.595 2.466 1.00 0.00 C ATOM 0 H THR A 18 -20.234 0.342 4.001 1.00 0.00 H new ATOM 0 HA THR A 18 -20.322 -2.106 5.720 1.00 0.00 H new ATOM 0 HB THR A 18 -20.789 -2.816 3.425 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.444 -3.382 4.731 1.00 0.00 H new ATOM 0 HG21 THR A 18 -19.255 -2.220 1.574 1.00 0.00 H new ATOM 0 HG22 THR A 18 -19.985 -0.765 2.293 1.00 0.00 H new ATOM 0 HG23 THR A 18 -18.306 -1.205 2.686 1.00 0.00 H new ATOM 224 N CYS A 19 -18.150 0.122 5.403 1.00 0.00 N ATOM 225 CA CYS A 19 -16.771 0.534 5.799 1.00 0.00 C ATOM 226 C CYS A 19 -15.816 0.331 4.629 1.00 0.00 C ATOM 227 O CYS A 19 -14.640 0.617 4.722 1.00 0.00 O ATOM 228 CB CYS A 19 -16.323 -0.301 6.988 1.00 0.00 C ATOM 229 SG CYS A 19 -15.438 0.782 8.121 1.00 0.00 S ATOM 0 H CYS A 19 -18.802 0.885 5.220 1.00 0.00 H new ATOM 0 HA CYS A 19 -16.768 1.588 6.075 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -17.183 -0.751 7.484 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -15.680 -1.118 6.660 1.00 0.00 H new ATOM 234 N LYS A 20 -16.306 -0.144 3.520 1.00 0.00 N ATOM 235 CA LYS A 20 -15.403 -0.355 2.357 1.00 0.00 C ATOM 236 C LYS A 20 -15.401 0.880 1.460 1.00 0.00 C ATOM 237 O LYS A 20 -15.634 1.983 1.908 1.00 0.00 O ATOM 238 CB LYS A 20 -15.856 -1.579 1.565 1.00 0.00 C ATOM 239 CG LYS A 20 -15.913 -2.794 2.493 1.00 0.00 C ATOM 240 CD LYS A 20 -16.107 -4.064 1.661 1.00 0.00 C ATOM 241 CE LYS A 20 -15.874 -5.293 2.542 1.00 0.00 C ATOM 242 NZ LYS A 20 -16.619 -6.455 1.977 1.00 0.00 N ATOM 0 H LYS A 20 -17.283 -0.393 3.369 1.00 0.00 H new ATOM 0 HA LYS A 20 -14.390 -0.523 2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.836 -1.398 1.125 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.167 -1.768 0.742 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.994 -2.864 3.074 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.732 -2.684 3.204 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -17.114 -4.088 1.244 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.414 -4.070 0.820 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -14.809 -5.520 2.594 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -16.208 -5.093 3.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -16.462 -7.292 2.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -17.635 -6.235 1.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -16.280 -6.649 1.013 1.00 0.00 H new ATOM 256 N LEU A 21 -15.122 0.709 0.197 1.00 0.00 N ATOM 257 CA LEU A 21 -15.090 1.878 -0.721 1.00 0.00 C ATOM 258 C LEU A 21 -16.495 2.180 -1.227 1.00 0.00 C ATOM 259 O LEU A 21 -17.276 1.290 -1.500 1.00 0.00 O ATOM 260 CB LEU A 21 -14.200 1.569 -1.920 1.00 0.00 C ATOM 261 CG LEU A 21 -12.731 1.700 -1.523 1.00 0.00 C ATOM 262 CD1 LEU A 21 -11.997 0.394 -1.834 1.00 0.00 C ATOM 263 CD2 LEU A 21 -12.103 2.842 -2.318 1.00 0.00 C ATOM 0 H LEU A 21 -14.915 -0.190 -0.237 1.00 0.00 H new ATOM 0 HA LEU A 21 -14.699 2.737 -0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.400 0.560 -2.282 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -14.427 2.252 -2.738 1.00 0.00 H new ATOM 0 HG LEU A 21 -12.654 1.907 -0.456 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -10.949 0.489 -1.550 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.452 -0.422 -1.273 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.066 0.183 -2.901 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -11.054 2.944 -2.042 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -12.178 2.628 -3.384 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -12.628 3.771 -2.097 1.00 0.00 H new ATOM 275 N ARG A 22 -16.817 3.431 -1.370 1.00 0.00 N ATOM 276 CA ARG A 22 -18.167 3.794 -1.878 1.00 0.00 C ATOM 277 C ARG A 22 -18.129 3.834 -3.416 1.00 0.00 C ATOM 278 O ARG A 22 -18.916 3.171 -4.062 1.00 0.00 O ATOM 279 CB ARG A 22 -18.594 5.153 -1.285 1.00 0.00 C ATOM 280 CG ARG A 22 -19.386 5.974 -2.310 1.00 0.00 C ATOM 281 CD ARG A 22 -19.847 7.284 -1.668 1.00 0.00 C ATOM 282 NE ARG A 22 -20.810 7.970 -2.577 1.00 0.00 N ATOM 283 CZ ARG A 22 -22.078 8.009 -2.272 1.00 0.00 C ATOM 284 NH1 ARG A 22 -22.598 7.080 -1.517 1.00 0.00 N ATOM 285 NH2 ARG A 22 -22.827 8.979 -2.723 1.00 0.00 N ATOM 0 H ARG A 22 -16.205 4.219 -1.158 1.00 0.00 H new ATOM 0 HA ARG A 22 -18.903 3.050 -1.571 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -19.202 4.991 -0.395 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.712 5.710 -0.971 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -18.766 6.182 -3.182 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -20.247 5.405 -2.660 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -20.318 7.084 -0.706 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -18.990 7.929 -1.475 1.00 0.00 H new ATOM 0 HE ARG A 22 -20.478 8.408 -3.436 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -22.013 6.322 -1.165 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -23.589 7.112 -1.279 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -22.421 9.705 -3.313 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -23.818 9.011 -2.485 1.00 0.00 H new ATOM 299 N PRO A 23 -17.214 4.603 -3.958 1.00 0.00 N ATOM 300 CA PRO A 23 -17.061 4.733 -5.414 1.00 0.00 C ATOM 301 C PRO A 23 -16.250 3.559 -5.968 1.00 0.00 C ATOM 302 O PRO A 23 -15.650 2.806 -5.228 1.00 0.00 O ATOM 303 CB PRO A 23 -16.290 6.044 -5.580 1.00 0.00 C ATOM 304 CG PRO A 23 -15.555 6.288 -4.241 1.00 0.00 C ATOM 305 CD PRO A 23 -16.258 5.417 -3.183 1.00 0.00 C ATOM 0 HA PRO A 23 -18.012 4.732 -5.946 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -15.582 5.977 -6.406 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -16.967 6.867 -5.807 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -14.502 6.021 -4.324 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -15.596 7.341 -3.964 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -15.546 4.790 -2.646 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -16.768 6.029 -2.439 1.00 0.00 H new ATOM 313 N GLY A 24 -16.218 3.404 -7.263 1.00 0.00 N ATOM 314 CA GLY A 24 -15.430 2.285 -7.852 1.00 0.00 C ATOM 315 C GLY A 24 -13.945 2.575 -7.642 1.00 0.00 C ATOM 316 O GLY A 24 -13.187 2.709 -8.581 1.00 0.00 O ATOM 0 H GLY A 24 -16.700 4.000 -7.935 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.702 1.341 -7.380 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -15.650 2.185 -8.915 1.00 0.00 H new ATOM 320 N ALA A 25 -13.529 2.685 -6.410 1.00 0.00 N ATOM 321 CA ALA A 25 -12.100 2.983 -6.124 1.00 0.00 C ATOM 322 C ALA A 25 -11.452 1.781 -5.438 1.00 0.00 C ATOM 323 O ALA A 25 -12.075 1.086 -4.662 1.00 0.00 O ATOM 324 CB ALA A 25 -12.018 4.198 -5.201 1.00 0.00 C ATOM 0 H ALA A 25 -14.122 2.580 -5.586 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.576 3.191 -7.057 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -10.973 4.422 -4.987 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -12.481 5.056 -5.687 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -12.541 3.983 -4.269 1.00 0.00 H new ATOM 330 N GLN A 26 -10.201 1.538 -5.714 1.00 0.00 N ATOM 331 CA GLN A 26 -9.508 0.388 -5.073 1.00 0.00 C ATOM 332 C GLN A 26 -9.116 0.776 -3.648 1.00 0.00 C ATOM 333 O GLN A 26 -8.885 -0.064 -2.802 1.00 0.00 O ATOM 334 CB GLN A 26 -8.247 0.051 -5.872 1.00 0.00 C ATOM 335 CG GLN A 26 -8.265 -1.428 -6.257 1.00 0.00 C ATOM 336 CD GLN A 26 -8.840 -1.580 -7.666 1.00 0.00 C ATOM 337 OE1 GLN A 26 -9.916 -2.116 -7.842 1.00 0.00 O ATOM 338 NE2 GLN A 26 -8.161 -1.128 -8.685 1.00 0.00 N ATOM 0 H GLN A 26 -9.629 2.087 -6.356 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.169 -0.479 -5.051 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -8.195 0.670 -6.768 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.359 0.272 -5.280 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.256 -1.837 -6.218 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.866 -1.993 -5.544 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.258 -0.678 -8.537 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.534 -1.225 -9.630 1.00 0.00 H new ATOM 347 N CYS A 27 -9.036 2.050 -3.384 1.00 0.00 N ATOM 348 CA CYS A 27 -8.656 2.516 -2.024 1.00 0.00 C ATOM 349 C CYS A 27 -9.285 3.882 -1.763 1.00 0.00 C ATOM 350 O CYS A 27 -9.430 4.689 -2.658 1.00 0.00 O ATOM 351 CB CYS A 27 -7.135 2.633 -1.942 1.00 0.00 C ATOM 352 SG CYS A 27 -6.575 3.880 -3.125 1.00 0.00 S ATOM 0 H CYS A 27 -9.219 2.793 -4.058 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.011 1.805 -1.278 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -6.833 2.910 -0.932 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.671 1.671 -2.161 1.00 0.00 H new ATOM 357 N GLY A 28 -9.654 4.151 -0.545 1.00 0.00 N ATOM 358 CA GLY A 28 -10.262 5.470 -0.232 1.00 0.00 C ATOM 359 C GLY A 28 -9.219 6.348 0.440 1.00 0.00 C ATOM 360 O GLY A 28 -9.179 7.547 0.247 1.00 0.00 O ATOM 0 H GLY A 28 -9.561 3.515 0.247 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -10.622 5.945 -1.145 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.124 5.341 0.422 1.00 0.00 H new ATOM 364 N GLU A 29 -8.375 5.760 1.230 1.00 0.00 N ATOM 365 CA GLU A 29 -7.336 6.559 1.918 1.00 0.00 C ATOM 366 C GLU A 29 -6.078 5.707 2.112 1.00 0.00 C ATOM 367 O GLU A 29 -6.133 4.494 2.090 1.00 0.00 O ATOM 368 CB GLU A 29 -7.891 7.012 3.263 1.00 0.00 C ATOM 369 CG GLU A 29 -8.105 5.795 4.165 1.00 0.00 C ATOM 370 CD GLU A 29 -7.778 6.168 5.613 1.00 0.00 C ATOM 371 OE1 GLU A 29 -8.360 7.120 6.104 1.00 0.00 O ATOM 372 OE2 GLU A 29 -6.951 5.494 6.205 1.00 0.00 O ATOM 0 H GLU A 29 -8.360 4.760 1.429 1.00 0.00 H new ATOM 0 HA GLU A 29 -7.068 7.432 1.323 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -7.201 7.711 3.736 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -8.833 7.541 3.120 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -9.137 5.451 4.091 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.470 4.971 3.838 1.00 0.00 H new ATOM 379 N GLY A 30 -4.946 6.330 2.300 1.00 0.00 N ATOM 380 CA GLY A 30 -3.688 5.550 2.493 1.00 0.00 C ATOM 381 C GLY A 30 -2.500 6.359 1.966 1.00 0.00 C ATOM 382 O GLY A 30 -2.647 7.205 1.107 1.00 0.00 O ATOM 0 H GLY A 30 -4.837 7.344 2.328 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.547 5.323 3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.754 4.597 1.968 1.00 0.00 H new ATOM 386 N LEU A 31 -1.323 6.108 2.475 1.00 0.00 N ATOM 387 CA LEU A 31 -0.132 6.867 2.000 1.00 0.00 C ATOM 388 C LEU A 31 0.057 6.633 0.503 1.00 0.00 C ATOM 389 O LEU A 31 0.662 7.429 -0.187 1.00 0.00 O ATOM 390 CB LEU A 31 1.117 6.385 2.743 1.00 0.00 C ATOM 391 CG LEU A 31 1.520 7.422 3.792 1.00 0.00 C ATOM 392 CD1 LEU A 31 2.544 6.809 4.748 1.00 0.00 C ATOM 393 CD2 LEU A 31 2.138 8.635 3.094 1.00 0.00 C ATOM 0 H LEU A 31 -1.136 5.412 3.197 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.284 7.929 2.192 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.920 5.426 3.222 1.00 0.00 H new ATOM 0 HB3 LEU A 31 1.934 6.228 2.039 1.00 0.00 H new ATOM 0 HG LEU A 31 0.639 7.733 4.354 1.00 0.00 H new ATOM 0 HD11 LEU A 31 2.831 7.548 5.496 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.106 5.943 5.244 1.00 0.00 H new ATOM 0 HD13 LEU A 31 3.425 6.499 4.187 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.426 9.376 3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.019 8.322 2.533 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.410 9.072 2.411 1.00 0.00 H new ATOM 405 N CYS A 32 -0.446 5.544 -0.008 1.00 0.00 N ATOM 406 CA CYS A 32 -0.277 5.263 -1.459 1.00 0.00 C ATOM 407 C CYS A 32 -1.634 5.263 -2.163 1.00 0.00 C ATOM 408 O CYS A 32 -1.777 4.728 -3.245 1.00 0.00 O ATOM 409 CB CYS A 32 0.394 3.902 -1.634 1.00 0.00 C ATOM 410 SG CYS A 32 2.162 4.147 -1.921 1.00 0.00 S ATOM 0 H CYS A 32 -0.965 4.839 0.515 1.00 0.00 H new ATOM 0 HA CYS A 32 0.345 6.040 -1.902 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.239 3.289 -0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.053 3.368 -2.472 1.00 0.00 H new ATOM 415 N CYS A 33 -2.629 5.865 -1.575 1.00 0.00 N ATOM 416 CA CYS A 33 -3.960 5.896 -2.242 1.00 0.00 C ATOM 417 C CYS A 33 -4.156 7.259 -2.909 1.00 0.00 C ATOM 418 O CYS A 33 -4.566 8.217 -2.286 1.00 0.00 O ATOM 419 CB CYS A 33 -5.073 5.654 -1.219 1.00 0.00 C ATOM 420 SG CYS A 33 -6.661 5.602 -2.081 1.00 0.00 S ATOM 0 H CYS A 33 -2.580 6.333 -0.670 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.003 5.108 -2.994 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.901 4.717 -0.690 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -5.076 6.447 -0.471 1.00 0.00 H new ATOM 425 N GLU A 34 -3.864 7.348 -4.179 1.00 0.00 N ATOM 426 CA GLU A 34 -4.029 8.639 -4.900 1.00 0.00 C ATOM 427 C GLU A 34 -5.272 8.555 -5.784 1.00 0.00 C ATOM 428 O GLU A 34 -5.455 7.608 -6.522 1.00 0.00 O ATOM 429 CB GLU A 34 -2.796 8.899 -5.769 1.00 0.00 C ATOM 430 CG GLU A 34 -1.546 8.388 -5.048 1.00 0.00 C ATOM 431 CD GLU A 34 -0.313 9.119 -5.579 1.00 0.00 C ATOM 432 OE1 GLU A 34 -0.261 10.330 -5.438 1.00 0.00 O ATOM 433 OE2 GLU A 34 0.559 8.457 -6.116 1.00 0.00 O ATOM 0 H GLU A 34 -3.517 6.577 -4.749 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.140 9.453 -4.184 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -2.904 8.398 -6.731 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -2.700 9.965 -5.974 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -1.642 8.549 -3.974 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -1.439 7.314 -5.201 1.00 0.00 H new ATOM 440 N GLN A 35 -6.132 9.528 -5.708 1.00 0.00 N ATOM 441 CA GLN A 35 -7.366 9.490 -6.537 1.00 0.00 C ATOM 442 C GLN A 35 -8.190 8.262 -6.146 1.00 0.00 C ATOM 443 O GLN A 35 -8.931 7.717 -6.940 1.00 0.00 O ATOM 444 CB GLN A 35 -6.994 9.410 -8.019 1.00 0.00 C ATOM 445 CG GLN A 35 -8.190 9.845 -8.869 1.00 0.00 C ATOM 446 CD GLN A 35 -8.446 11.339 -8.664 1.00 0.00 C ATOM 447 OE1 GLN A 35 -9.389 11.721 -7.999 1.00 0.00 O ATOM 448 NE2 GLN A 35 -7.637 12.208 -9.207 1.00 0.00 N ATOM 0 H GLN A 35 -6.035 10.348 -5.109 1.00 0.00 H new ATOM 0 HA GLN A 35 -7.949 10.395 -6.367 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -6.136 10.050 -8.225 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -6.702 8.392 -8.277 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -7.995 9.640 -9.922 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.075 9.272 -8.591 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -6.845 11.888 -9.765 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -7.797 13.206 -9.073 1.00 0.00 H new ATOM 457 N CYS A 36 -8.061 7.824 -4.923 1.00 0.00 N ATOM 458 CA CYS A 36 -8.828 6.633 -4.468 1.00 0.00 C ATOM 459 C CYS A 36 -8.395 5.405 -5.270 1.00 0.00 C ATOM 460 O CYS A 36 -9.182 4.523 -5.550 1.00 0.00 O ATOM 461 CB CYS A 36 -10.322 6.875 -4.675 1.00 0.00 C ATOM 462 SG CYS A 36 -10.851 8.294 -3.688 1.00 0.00 S ATOM 0 H CYS A 36 -7.454 8.243 -4.218 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.631 6.462 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.528 7.056 -5.730 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.887 5.989 -4.387 1.00 0.00 H new ATOM 467 N LYS A 37 -7.148 5.343 -5.642 1.00 0.00 N ATOM 468 CA LYS A 37 -6.655 4.177 -6.427 1.00 0.00 C ATOM 469 C LYS A 37 -5.330 3.701 -5.837 1.00 0.00 C ATOM 470 O LYS A 37 -4.577 4.474 -5.278 1.00 0.00 O ATOM 471 CB LYS A 37 -6.451 4.601 -7.884 1.00 0.00 C ATOM 472 CG LYS A 37 -6.009 3.396 -8.719 1.00 0.00 C ATOM 473 CD LYS A 37 -7.053 2.284 -8.608 1.00 0.00 C ATOM 474 CE LYS A 37 -7.275 1.651 -9.984 1.00 0.00 C ATOM 475 NZ LYS A 37 -6.105 0.795 -10.331 1.00 0.00 N ATOM 0 H LYS A 37 -6.445 6.053 -5.435 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.382 3.366 -6.386 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.377 5.013 -8.285 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.700 5.389 -7.941 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.885 3.689 -9.761 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.041 3.036 -8.372 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.719 1.527 -7.898 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.991 2.688 -8.227 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.187 1.054 -9.979 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -7.407 2.428 -10.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.383 0.104 -11.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.335 1.391 -10.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.779 0.292 -9.481 1.00 0.00 H new ATOM 489 N PHE A 38 -5.033 2.435 -5.952 1.00 0.00 N ATOM 490 CA PHE A 38 -3.752 1.933 -5.389 1.00 0.00 C ATOM 491 C PHE A 38 -2.593 2.536 -6.176 1.00 0.00 C ATOM 492 O PHE A 38 -2.610 2.585 -7.390 1.00 0.00 O ATOM 493 CB PHE A 38 -3.690 0.408 -5.507 1.00 0.00 C ATOM 494 CG PHE A 38 -4.549 -0.228 -4.442 1.00 0.00 C ATOM 495 CD1 PHE A 38 -4.521 0.263 -3.130 1.00 0.00 C ATOM 496 CD2 PHE A 38 -5.370 -1.314 -4.765 1.00 0.00 C ATOM 497 CE1 PHE A 38 -5.314 -0.333 -2.143 1.00 0.00 C ATOM 498 CE2 PHE A 38 -6.164 -1.910 -3.778 1.00 0.00 C ATOM 499 CZ PHE A 38 -6.137 -1.420 -2.467 1.00 0.00 C ATOM 0 H PHE A 38 -5.617 1.734 -6.407 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.686 2.217 -4.339 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.031 0.097 -6.494 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.659 0.069 -5.405 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.887 1.101 -2.880 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.391 -1.693 -5.776 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.292 0.045 -1.131 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.798 -2.748 -4.028 1.00 0.00 H new ATOM 0 HZ PHE A 38 -6.750 -1.879 -1.706 1.00 0.00 H new ATOM 509 N SER A 39 -1.586 2.993 -5.494 1.00 0.00 N ATOM 510 CA SER A 39 -0.422 3.589 -6.203 1.00 0.00 C ATOM 511 C SER A 39 0.318 2.480 -6.948 1.00 0.00 C ATOM 512 O SER A 39 -0.129 1.350 -6.994 1.00 0.00 O ATOM 513 CB SER A 39 0.519 4.238 -5.187 1.00 0.00 C ATOM 514 OG SER A 39 0.626 5.627 -5.464 1.00 0.00 O ATOM 0 H SER A 39 -1.517 2.981 -4.476 1.00 0.00 H new ATOM 0 HA SER A 39 -0.764 4.347 -6.908 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.142 4.086 -4.176 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.502 3.770 -5.234 1.00 0.00 H new ATOM 0 HG SER A 39 1.227 6.045 -4.813 1.00 0.00 H new ATOM 520 N ARG A 40 1.440 2.782 -7.535 1.00 0.00 N ATOM 521 CA ARG A 40 2.188 1.730 -8.275 1.00 0.00 C ATOM 522 C ARG A 40 3.123 0.992 -7.317 1.00 0.00 C ATOM 523 O ARG A 40 3.459 1.484 -6.258 1.00 0.00 O ATOM 524 CB ARG A 40 3.009 2.374 -9.395 1.00 0.00 C ATOM 525 CG ARG A 40 2.277 2.200 -10.727 1.00 0.00 C ATOM 526 CD ARG A 40 0.837 2.698 -10.585 1.00 0.00 C ATOM 527 NE ARG A 40 0.238 2.879 -11.936 1.00 0.00 N ATOM 528 CZ ARG A 40 -0.264 4.034 -12.278 1.00 0.00 C ATOM 529 NH1 ARG A 40 0.303 5.136 -11.872 1.00 0.00 N ATOM 530 NH2 ARG A 40 -1.333 4.085 -13.022 1.00 0.00 N ATOM 0 H ARG A 40 1.870 3.707 -7.535 1.00 0.00 H new ATOM 0 HA ARG A 40 1.480 1.022 -8.706 1.00 0.00 H new ATOM 0 HB2 ARG A 40 3.161 3.433 -9.187 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.996 1.915 -9.447 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.790 2.756 -11.512 1.00 0.00 H new ATOM 0 HG3 ARG A 40 2.283 1.151 -11.024 1.00 0.00 H new ATOM 0 HD2 ARG A 40 0.249 1.984 -10.008 1.00 0.00 H new ATOM 0 HD3 ARG A 40 0.819 3.641 -10.039 1.00 0.00 H new ATOM 0 HE ARG A 40 0.220 2.100 -12.594 1.00 0.00 H new ATOM 0 HH11 ARG A 40 1.138 5.095 -11.288 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.089 6.039 -12.139 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -1.777 3.222 -13.337 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.726 4.988 -13.289 1.00 0.00 H new ATOM 544 N ALA A 41 3.546 -0.185 -7.683 1.00 0.00 N ATOM 545 CA ALA A 41 4.460 -0.960 -6.801 1.00 0.00 C ATOM 546 C ALA A 41 5.832 -0.286 -6.786 1.00 0.00 C ATOM 547 O ALA A 41 6.453 -0.098 -7.812 1.00 0.00 O ATOM 548 CB ALA A 41 4.599 -2.386 -7.337 1.00 0.00 C ATOM 0 H ALA A 41 3.297 -0.645 -8.559 1.00 0.00 H new ATOM 0 HA ALA A 41 4.055 -0.992 -5.790 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.269 -2.954 -6.691 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.620 -2.865 -7.355 1.00 0.00 H new ATOM 0 HB3 ALA A 41 5.008 -2.357 -8.347 1.00 0.00 H new ATOM 554 N GLY A 42 6.304 0.085 -5.631 1.00 0.00 N ATOM 555 CA GLY A 42 7.628 0.757 -5.551 1.00 0.00 C ATOM 556 C GLY A 42 7.415 2.222 -5.167 1.00 0.00 C ATOM 557 O GLY A 42 8.095 3.106 -5.650 1.00 0.00 O ATOM 0 H GLY A 42 5.830 -0.048 -4.738 1.00 0.00 H new ATOM 0 HA2 GLY A 42 8.259 0.261 -4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.144 0.689 -6.509 1.00 0.00 H new ATOM 561 N LYS A 43 6.466 2.485 -4.310 1.00 0.00 N ATOM 562 CA LYS A 43 6.196 3.898 -3.901 1.00 0.00 C ATOM 563 C LYS A 43 6.916 4.213 -2.597 1.00 0.00 C ATOM 564 O LYS A 43 6.633 3.626 -1.574 1.00 0.00 O ATOM 565 CB LYS A 43 4.700 4.089 -3.672 1.00 0.00 C ATOM 566 CG LYS A 43 4.381 5.576 -3.492 1.00 0.00 C ATOM 567 CD LYS A 43 4.918 6.073 -2.147 1.00 0.00 C ATOM 568 CE LYS A 43 4.147 7.323 -1.721 1.00 0.00 C ATOM 569 NZ LYS A 43 2.821 6.926 -1.171 1.00 0.00 N ATOM 0 H LYS A 43 5.865 1.785 -3.874 1.00 0.00 H new ATOM 0 HA LYS A 43 6.549 4.559 -4.692 1.00 0.00 H new ATOM 0 HB2 LYS A 43 4.141 3.689 -4.518 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.385 3.532 -2.789 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.825 6.152 -4.304 1.00 0.00 H new ATOM 0 HG3 LYS A 43 3.304 5.733 -3.542 1.00 0.00 H new ATOM 0 HD2 LYS A 43 4.815 5.294 -1.392 1.00 0.00 H new ATOM 0 HD3 LYS A 43 5.981 6.299 -2.229 1.00 0.00 H new ATOM 0 HE2 LYS A 43 4.713 7.874 -0.971 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.014 7.989 -2.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 2.186 7.750 -1.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 2.410 6.176 -1.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.939 6.575 -0.199 1.00 0.00 H new ATOM 583 N ILE A 44 7.815 5.157 -2.611 1.00 0.00 N ATOM 584 CA ILE A 44 8.522 5.523 -1.356 1.00 0.00 C ATOM 585 C ILE A 44 7.512 6.102 -0.358 1.00 0.00 C ATOM 586 O ILE A 44 7.527 7.277 -0.051 1.00 0.00 O ATOM 587 CB ILE A 44 9.599 6.566 -1.659 1.00 0.00 C ATOM 588 CG1 ILE A 44 10.344 6.921 -0.369 1.00 0.00 C ATOM 589 CG2 ILE A 44 8.943 7.825 -2.228 1.00 0.00 C ATOM 590 CD1 ILE A 44 10.902 5.649 0.270 1.00 0.00 C ATOM 0 H ILE A 44 8.089 5.689 -3.437 1.00 0.00 H new ATOM 0 HA ILE A 44 8.991 4.637 -0.929 1.00 0.00 H new ATOM 0 HB ILE A 44 10.302 6.160 -2.386 1.00 0.00 H new ATOM 0 HG12 ILE A 44 11.155 7.617 -0.585 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.670 7.423 0.325 1.00 0.00 H new ATOM 0 HG21 ILE A 44 9.710 8.569 -2.444 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.411 7.575 -3.146 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.240 8.230 -1.500 1.00 0.00 H new ATOM 0 HD11 ILE A 44 11.432 5.905 1.188 1.00 0.00 H new ATOM 0 HD12 ILE A 44 10.083 4.969 0.502 1.00 0.00 H new ATOM 0 HD13 ILE A 44 11.590 5.165 -0.423 1.00 0.00 H new ATOM 602 N CYS A 45 6.641 5.276 0.156 1.00 0.00 N ATOM 603 CA CYS A 45 5.633 5.755 1.142 1.00 0.00 C ATOM 604 C CYS A 45 6.323 5.934 2.487 1.00 0.00 C ATOM 605 O CYS A 45 5.840 6.619 3.366 1.00 0.00 O ATOM 606 CB CYS A 45 4.530 4.717 1.277 1.00 0.00 C ATOM 607 SG CYS A 45 5.258 3.148 1.800 1.00 0.00 S ATOM 0 H CYS A 45 6.585 4.282 -0.068 1.00 0.00 H new ATOM 0 HA CYS A 45 5.202 6.700 0.811 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.788 5.048 2.004 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.012 4.593 0.326 1.00 0.00 H new ATOM 612 N ARG A 46 7.460 5.322 2.645 1.00 0.00 N ATOM 613 CA ARG A 46 8.203 5.453 3.931 1.00 0.00 C ATOM 614 C ARG A 46 9.705 5.538 3.651 1.00 0.00 C ATOM 615 O ARG A 46 10.235 4.817 2.828 1.00 0.00 O ATOM 616 CB ARG A 46 7.919 4.240 4.819 1.00 0.00 C ATOM 617 CG ARG A 46 7.308 4.710 6.140 1.00 0.00 C ATOM 618 CD ARG A 46 6.669 3.522 6.860 1.00 0.00 C ATOM 619 NE ARG A 46 6.299 3.921 8.246 1.00 0.00 N ATOM 620 CZ ARG A 46 5.678 3.078 9.023 1.00 0.00 C ATOM 621 NH1 ARG A 46 6.351 2.150 9.647 1.00 0.00 N ATOM 622 NH2 ARG A 46 4.386 3.162 9.176 1.00 0.00 N ATOM 0 H ARG A 46 7.909 4.736 1.941 1.00 0.00 H new ATOM 0 HA ARG A 46 7.876 6.359 4.442 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.237 3.557 4.313 1.00 0.00 H new ATOM 0 HB3 ARG A 46 8.841 3.689 5.007 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.077 5.159 6.769 1.00 0.00 H new ATOM 0 HG3 ARG A 46 6.560 5.480 5.953 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.784 3.188 6.318 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.363 2.682 6.885 1.00 0.00 H new ATOM 0 HE ARG A 46 6.531 4.854 8.588 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.362 2.085 9.527 1.00 0.00 H new ATOM 0 HH12 ARG A 46 5.866 1.490 10.255 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.861 3.887 8.688 1.00 0.00 H new ATOM 0 HH22 ARG A 46 3.900 2.502 9.784 1.00 0.00 H new ATOM 636 N ILE A 47 10.393 6.413 4.330 1.00 0.00 N ATOM 637 CA ILE A 47 11.860 6.545 4.106 1.00 0.00 C ATOM 638 C ILE A 47 12.605 5.588 5.038 1.00 0.00 C ATOM 639 O ILE A 47 12.162 5.299 6.131 1.00 0.00 O ATOM 640 CB ILE A 47 12.293 7.982 4.400 1.00 0.00 C ATOM 641 CG1 ILE A 47 13.763 8.160 4.011 1.00 0.00 C ATOM 642 CG2 ILE A 47 12.123 8.273 5.892 1.00 0.00 C ATOM 643 CD1 ILE A 47 13.851 8.799 2.624 1.00 0.00 C ATOM 0 H ILE A 47 10.003 7.043 5.031 1.00 0.00 H new ATOM 0 HA ILE A 47 12.093 6.300 3.070 1.00 0.00 H new ATOM 0 HB ILE A 47 11.676 8.672 3.824 1.00 0.00 H new ATOM 0 HG12 ILE A 47 14.271 8.786 4.744 1.00 0.00 H new ATOM 0 HG13 ILE A 47 14.269 7.195 4.011 1.00 0.00 H new ATOM 0 HG21 ILE A 47 12.432 9.297 6.100 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.077 8.146 6.171 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.739 7.584 6.470 1.00 0.00 H new ATOM 0 HD11 ILE A 47 14.898 8.926 2.347 1.00 0.00 H new ATOM 0 HD12 ILE A 47 13.358 8.156 1.895 1.00 0.00 H new ATOM 0 HD13 ILE A 47 13.360 9.772 2.640 1.00 0.00 H new ATOM 655 N ALA A 48 13.735 5.093 4.612 1.00 0.00 N ATOM 656 CA ALA A 48 14.510 4.153 5.470 1.00 0.00 C ATOM 657 C ALA A 48 14.935 4.863 6.757 1.00 0.00 C ATOM 658 O ALA A 48 15.422 5.975 6.733 1.00 0.00 O ATOM 659 CB ALA A 48 15.755 3.686 4.715 1.00 0.00 C ATOM 0 H ALA A 48 14.155 5.299 3.706 1.00 0.00 H new ATOM 0 HA ALA A 48 13.887 3.294 5.719 1.00 0.00 H new ATOM 0 HB1 ALA A 48 16.323 2.998 5.341 1.00 0.00 H new ATOM 0 HB2 ALA A 48 15.455 3.179 3.798 1.00 0.00 H new ATOM 0 HB3 ALA A 48 16.375 4.548 4.467 1.00 0.00 H new ATOM 665 N ARG A 49 14.758 4.225 7.882 1.00 0.00 N ATOM 666 CA ARG A 49 15.157 4.861 9.170 1.00 0.00 C ATOM 667 C ARG A 49 16.054 3.901 9.952 1.00 0.00 C ATOM 668 O ARG A 49 15.898 3.721 11.143 1.00 0.00 O ATOM 669 CB ARG A 49 13.908 5.178 9.994 1.00 0.00 C ATOM 670 CG ARG A 49 13.184 6.380 9.383 1.00 0.00 C ATOM 671 CD ARG A 49 11.748 5.990 9.033 1.00 0.00 C ATOM 672 NE ARG A 49 10.852 6.323 10.176 1.00 0.00 N ATOM 673 CZ ARG A 49 10.949 7.485 10.763 1.00 0.00 C ATOM 674 NH1 ARG A 49 10.725 8.577 10.086 1.00 0.00 N ATOM 675 NH2 ARG A 49 11.275 7.553 12.025 1.00 0.00 N ATOM 0 H ARG A 49 14.355 3.292 7.965 1.00 0.00 H new ATOM 0 HA ARG A 49 15.699 5.784 8.967 1.00 0.00 H new ATOM 0 HB2 ARG A 49 13.245 4.313 10.016 1.00 0.00 H new ATOM 0 HB3 ARG A 49 14.185 5.393 11.026 1.00 0.00 H new ATOM 0 HG2 ARG A 49 13.184 7.213 10.086 1.00 0.00 H new ATOM 0 HG3 ARG A 49 13.708 6.717 8.489 1.00 0.00 H new ATOM 0 HD2 ARG A 49 11.424 6.519 8.137 1.00 0.00 H new ATOM 0 HD3 ARG A 49 11.693 4.924 8.812 1.00 0.00 H new ATOM 0 HE ARG A 49 10.163 5.644 10.500 1.00 0.00 H new ATOM 0 HH11 ARG A 49 10.474 8.523 9.099 1.00 0.00 H new ATOM 0 HH12 ARG A 49 10.801 9.485 10.544 1.00 0.00 H new ATOM 0 HH21 ARG A 49 11.454 6.698 12.552 1.00 0.00 H new ATOM 0 HH22 ARG A 49 11.351 8.461 12.484 1.00 0.00 H new ATOM 689 N GLY A 50 16.992 3.282 9.290 1.00 0.00 N ATOM 690 CA GLY A 50 17.899 2.332 9.994 1.00 0.00 C ATOM 691 C GLY A 50 18.770 1.608 8.966 1.00 0.00 C ATOM 692 O GLY A 50 18.922 2.053 7.845 1.00 0.00 O ATOM 0 H GLY A 50 17.170 3.393 8.292 1.00 0.00 H new ATOM 0 HA2 GLY A 50 18.526 2.870 10.705 1.00 0.00 H new ATOM 0 HA3 GLY A 50 17.316 1.610 10.566 1.00 0.00 H new ATOM 696 N ASP A 51 19.342 0.496 9.334 1.00 0.00 N ATOM 697 CA ASP A 51 20.199 -0.251 8.373 1.00 0.00 C ATOM 698 C ASP A 51 19.341 -0.762 7.215 1.00 0.00 C ATOM 699 O ASP A 51 19.841 -1.110 6.164 1.00 0.00 O ATOM 700 CB ASP A 51 20.854 -1.436 9.086 1.00 0.00 C ATOM 701 CG ASP A 51 22.239 -1.689 8.489 1.00 0.00 C ATOM 702 OD1 ASP A 51 22.309 -2.334 7.455 1.00 0.00 O ATOM 703 OD2 ASP A 51 23.207 -1.234 9.076 1.00 0.00 O ATOM 0 H ASP A 51 19.253 0.073 10.258 1.00 0.00 H new ATOM 0 HA ASP A 51 20.973 0.412 7.986 1.00 0.00 H new ATOM 0 HB2 ASP A 51 20.938 -1.230 10.153 1.00 0.00 H new ATOM 0 HB3 ASP A 51 20.233 -2.326 8.981 1.00 0.00 H new ATOM 708 N MET A 52 18.052 -0.806 7.399 1.00 0.00 N ATOM 709 CA MET A 52 17.159 -1.292 6.310 1.00 0.00 C ATOM 710 C MET A 52 17.012 -0.198 5.248 1.00 0.00 C ATOM 711 O MET A 52 17.253 0.961 5.517 1.00 0.00 O ATOM 712 CB MET A 52 15.784 -1.630 6.891 1.00 0.00 C ATOM 713 CG MET A 52 15.195 -0.389 7.563 1.00 0.00 C ATOM 714 SD MET A 52 14.228 -0.889 9.007 1.00 0.00 S ATOM 715 CE MET A 52 13.299 0.651 9.203 1.00 0.00 C ATOM 0 H MET A 52 17.577 -0.526 8.257 1.00 0.00 H new ATOM 0 HA MET A 52 17.589 -2.185 5.856 1.00 0.00 H new ATOM 0 HB2 MET A 52 15.119 -1.979 6.101 1.00 0.00 H new ATOM 0 HB3 MET A 52 15.872 -2.441 7.614 1.00 0.00 H new ATOM 0 HG2 MET A 52 15.994 0.289 7.864 1.00 0.00 H new ATOM 0 HG3 MET A 52 14.564 0.154 6.859 1.00 0.00 H new ATOM 0 HE1 MET A 52 12.625 0.563 10.055 1.00 0.00 H new ATOM 0 HE2 MET A 52 13.992 1.475 9.372 1.00 0.00 H new ATOM 0 HE3 MET A 52 12.719 0.843 8.300 1.00 0.00 H new ATOM 725 N PRO A 53 16.622 -0.606 4.067 1.00 0.00 N ATOM 726 CA PRO A 53 16.432 0.315 2.933 1.00 0.00 C ATOM 727 C PRO A 53 15.112 1.078 3.072 1.00 0.00 C ATOM 728 O PRO A 53 14.365 0.882 4.009 1.00 0.00 O ATOM 729 CB PRO A 53 16.403 -0.616 1.718 1.00 0.00 C ATOM 730 CG PRO A 53 16.009 -2.014 2.248 1.00 0.00 C ATOM 731 CD PRO A 53 16.331 -2.020 3.754 1.00 0.00 C ATOM 0 HA PRO A 53 17.210 1.075 2.864 1.00 0.00 H new ATOM 0 HB2 PRO A 53 15.685 -0.265 0.977 1.00 0.00 H new ATOM 0 HB3 PRO A 53 17.377 -0.646 1.229 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.950 -2.209 2.077 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.565 -2.796 1.730 1.00 0.00 H new ATOM 0 HD2 PRO A 53 15.491 -2.393 4.340 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.184 -2.661 3.977 1.00 0.00 H new ATOM 739 N ASP A 54 14.822 1.949 2.144 1.00 0.00 N ATOM 740 CA ASP A 54 13.553 2.729 2.218 1.00 0.00 C ATOM 741 C ASP A 54 12.359 1.776 2.170 1.00 0.00 C ATOM 742 O ASP A 54 12.514 0.571 2.143 1.00 0.00 O ATOM 743 CB ASP A 54 13.483 3.697 1.035 1.00 0.00 C ATOM 744 CG ASP A 54 14.827 4.412 0.882 1.00 0.00 C ATOM 745 OD1 ASP A 54 15.290 4.976 1.859 1.00 0.00 O ATOM 746 OD2 ASP A 54 15.370 4.381 -0.210 1.00 0.00 O ATOM 0 H ASP A 54 15.410 2.155 1.336 1.00 0.00 H new ATOM 0 HA ASP A 54 13.527 3.291 3.152 1.00 0.00 H new ATOM 0 HB2 ASP A 54 13.241 3.154 0.121 1.00 0.00 H new ATOM 0 HB3 ASP A 54 12.687 4.425 1.193 1.00 0.00 H new ATOM 751 N ASP A 55 11.166 2.305 2.156 1.00 0.00 N ATOM 752 CA ASP A 55 9.961 1.430 2.107 1.00 0.00 C ATOM 753 C ASP A 55 9.120 1.799 0.886 1.00 0.00 C ATOM 754 O ASP A 55 8.522 2.858 0.825 1.00 0.00 O ATOM 755 CB ASP A 55 9.133 1.627 3.377 1.00 0.00 C ATOM 756 CG ASP A 55 8.073 0.528 3.471 1.00 0.00 C ATOM 757 OD1 ASP A 55 7.128 0.577 2.701 1.00 0.00 O ATOM 758 OD2 ASP A 55 8.224 -0.344 4.310 1.00 0.00 O ATOM 0 H ASP A 55 10.974 3.307 2.176 1.00 0.00 H new ATOM 0 HA ASP A 55 10.270 0.387 2.037 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.780 1.599 4.254 1.00 0.00 H new ATOM 0 HB3 ASP A 55 8.656 2.607 3.364 1.00 0.00 H new ATOM 763 N ARG A 56 9.073 0.938 -0.094 1.00 0.00 N ATOM 764 CA ARG A 56 8.278 1.249 -1.310 1.00 0.00 C ATOM 765 C ARG A 56 6.934 0.515 -1.260 1.00 0.00 C ATOM 766 O ARG A 56 6.861 -0.632 -0.866 1.00 0.00 O ATOM 767 CB ARG A 56 9.052 0.809 -2.554 1.00 0.00 C ATOM 768 CG ARG A 56 10.546 1.069 -2.348 1.00 0.00 C ATOM 769 CD ARG A 56 11.075 1.925 -3.499 1.00 0.00 C ATOM 770 NE ARG A 56 12.450 1.481 -3.856 1.00 0.00 N ATOM 771 CZ ARG A 56 13.261 2.298 -4.470 1.00 0.00 C ATOM 772 NH1 ARG A 56 13.766 3.319 -3.832 1.00 0.00 N ATOM 773 NH2 ARG A 56 13.569 2.094 -5.722 1.00 0.00 N ATOM 0 H ARG A 56 9.550 0.036 -0.103 1.00 0.00 H new ATOM 0 HA ARG A 56 8.098 2.323 -1.352 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.880 -0.250 -2.746 1.00 0.00 H new ATOM 0 HB3 ARG A 56 8.695 1.353 -3.428 1.00 0.00 H new ATOM 0 HG2 ARG A 56 10.711 1.576 -1.397 1.00 0.00 H new ATOM 0 HG3 ARG A 56 11.088 0.124 -2.303 1.00 0.00 H new ATOM 0 HD2 ARG A 56 10.417 1.838 -4.364 1.00 0.00 H new ATOM 0 HD3 ARG A 56 11.084 2.976 -3.210 1.00 0.00 H new ATOM 0 HE ARG A 56 12.758 0.538 -3.621 1.00 0.00 H new ATOM 0 HH11 ARG A 56 13.527 3.478 -2.853 1.00 0.00 H new ATOM 0 HH12 ARG A 56 14.400 3.958 -4.312 1.00 0.00 H new ATOM 0 HH21 ARG A 56 13.176 1.296 -6.220 1.00 0.00 H new ATOM 0 HH22 ARG A 56 14.203 2.733 -6.202 1.00 0.00 H new ATOM 787 N CYS A 57 5.869 1.162 -1.661 1.00 0.00 N ATOM 788 CA CYS A 57 4.538 0.484 -1.637 1.00 0.00 C ATOM 789 C CYS A 57 4.579 -0.735 -2.550 1.00 0.00 C ATOM 790 O CYS A 57 5.334 -0.779 -3.502 1.00 0.00 O ATOM 791 CB CYS A 57 3.448 1.425 -2.152 1.00 0.00 C ATOM 792 SG CYS A 57 3.051 2.656 -0.889 1.00 0.00 S ATOM 0 H CYS A 57 5.863 2.123 -2.002 1.00 0.00 H new ATOM 0 HA CYS A 57 4.317 0.194 -0.610 1.00 0.00 H new ATOM 0 HB2 CYS A 57 3.784 1.921 -3.063 1.00 0.00 H new ATOM 0 HB3 CYS A 57 2.555 0.855 -2.410 1.00 0.00 H new ATOM 797 N THR A 58 3.764 -1.717 -2.270 1.00 0.00 N ATOM 798 CA THR A 58 3.737 -2.940 -3.119 1.00 0.00 C ATOM 799 C THR A 58 2.929 -2.664 -4.390 1.00 0.00 C ATOM 800 O THR A 58 2.835 -3.497 -5.270 1.00 0.00 O ATOM 801 CB THR A 58 3.088 -4.085 -2.339 1.00 0.00 C ATOM 802 OG1 THR A 58 1.688 -3.862 -2.250 1.00 0.00 O ATOM 803 CG2 THR A 58 3.686 -4.149 -0.932 1.00 0.00 C ATOM 0 H THR A 58 3.113 -1.723 -1.485 1.00 0.00 H new ATOM 0 HA THR A 58 4.756 -3.216 -3.392 1.00 0.00 H new ATOM 0 HB THR A 58 3.274 -5.027 -2.854 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.271 -4.596 -1.752 1.00 0.00 H new ATOM 0 HG21 THR A 58 3.223 -4.965 -0.377 1.00 0.00 H new ATOM 0 HG22 THR A 58 4.760 -4.320 -1.001 1.00 0.00 H new ATOM 0 HG23 THR A 58 3.501 -3.207 -0.415 1.00 0.00 H new ATOM 811 N GLY A 59 2.347 -1.501 -4.495 1.00 0.00 N ATOM 812 CA GLY A 59 1.549 -1.177 -5.711 1.00 0.00 C ATOM 813 C GLY A 59 0.098 -1.612 -5.497 1.00 0.00 C ATOM 814 O GLY A 59 -0.811 -1.109 -6.127 1.00 0.00 O ATOM 0 H GLY A 59 2.389 -0.762 -3.793 1.00 0.00 H new ATOM 0 HA2 GLY A 59 1.593 -0.107 -5.914 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.968 -1.684 -6.580 1.00 0.00 H new ATOM 818 N GLN A 60 -0.125 -2.545 -4.612 1.00 0.00 N ATOM 819 CA GLN A 60 -1.516 -3.011 -4.358 1.00 0.00 C ATOM 820 C GLN A 60 -1.972 -2.518 -2.985 1.00 0.00 C ATOM 821 O GLN A 60 -3.143 -2.542 -2.663 1.00 0.00 O ATOM 822 CB GLN A 60 -1.557 -4.541 -4.391 1.00 0.00 C ATOM 823 CG GLN A 60 -1.614 -5.022 -5.841 1.00 0.00 C ATOM 824 CD GLN A 60 -2.990 -5.628 -6.124 1.00 0.00 C ATOM 825 OE1 GLN A 60 -3.872 -4.958 -6.623 1.00 0.00 O ATOM 826 NE2 GLN A 60 -3.213 -6.879 -5.826 1.00 0.00 N ATOM 0 H GLN A 60 0.596 -3.004 -4.055 1.00 0.00 H new ATOM 0 HA GLN A 60 -2.179 -2.615 -5.127 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -0.676 -4.949 -3.896 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -2.427 -4.903 -3.843 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -1.425 -4.190 -6.519 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -0.835 -5.763 -6.020 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -2.474 -7.443 -5.407 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.127 -7.293 -6.012 1.00 0.00 H new ATOM 835 N SER A 61 -1.054 -2.070 -2.172 1.00 0.00 N ATOM 836 CA SER A 61 -1.440 -1.575 -0.820 1.00 0.00 C ATOM 837 C SER A 61 -1.765 -0.081 -0.893 1.00 0.00 C ATOM 838 O SER A 61 -1.131 0.666 -1.612 1.00 0.00 O ATOM 839 CB SER A 61 -0.285 -1.798 0.158 1.00 0.00 C ATOM 840 OG SER A 61 -0.630 -2.839 1.062 1.00 0.00 O ATOM 0 H SER A 61 -0.057 -2.025 -2.384 1.00 0.00 H new ATOM 0 HA SER A 61 -2.318 -2.121 -0.475 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.622 -2.059 -0.386 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.075 -0.880 0.706 1.00 0.00 H new ATOM 0 HG SER A 61 0.109 -2.986 1.689 1.00 0.00 H new ATOM 846 N ALA A 62 -2.745 0.361 -0.153 1.00 0.00 N ATOM 847 CA ALA A 62 -3.107 1.807 -0.179 1.00 0.00 C ATOM 848 C ALA A 62 -2.359 2.532 0.938 1.00 0.00 C ATOM 849 O ALA A 62 -1.953 3.669 0.793 1.00 0.00 O ATOM 850 CB ALA A 62 -4.612 1.964 0.037 1.00 0.00 C ATOM 0 H ALA A 62 -3.311 -0.217 0.469 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.834 2.233 -1.144 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -4.874 3.022 0.018 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.150 1.442 -0.755 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.887 1.540 1.003 1.00 0.00 H new ATOM 856 N ASP A 63 -2.169 1.881 2.051 1.00 0.00 N ATOM 857 CA ASP A 63 -1.441 2.529 3.175 1.00 0.00 C ATOM 858 C ASP A 63 0.045 2.197 3.051 1.00 0.00 C ATOM 859 O ASP A 63 0.484 1.655 2.056 1.00 0.00 O ATOM 860 CB ASP A 63 -1.975 2.002 4.508 1.00 0.00 C ATOM 861 CG ASP A 63 -3.418 2.471 4.703 1.00 0.00 C ATOM 862 OD1 ASP A 63 -4.264 2.060 3.926 1.00 0.00 O ATOM 863 OD2 ASP A 63 -3.652 3.233 5.626 1.00 0.00 O ATOM 0 H ASP A 63 -2.487 0.928 2.230 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.586 3.609 3.137 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.930 0.913 4.524 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -1.352 2.359 5.328 1.00 0.00 H new ATOM 868 N CYS A 64 0.827 2.510 4.045 1.00 0.00 N ATOM 869 CA CYS A 64 2.276 2.198 3.957 1.00 0.00 C ATOM 870 C CYS A 64 2.719 1.422 5.191 1.00 0.00 C ATOM 871 O CYS A 64 2.797 1.964 6.275 1.00 0.00 O ATOM 872 CB CYS A 64 3.081 3.488 3.834 1.00 0.00 C ATOM 873 SG CYS A 64 4.839 3.078 3.769 1.00 0.00 S ATOM 0 H CYS A 64 0.527 2.965 4.907 1.00 0.00 H new ATOM 0 HA CYS A 64 2.452 1.585 3.073 1.00 0.00 H new ATOM 0 HB2 CYS A 64 2.787 4.031 2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 64 2.878 4.141 4.682 1.00 0.00 H new ATOM 878 N PRO A 65 2.997 0.163 4.977 1.00 0.00 N ATOM 879 CA PRO A 65 3.441 -0.738 6.041 1.00 0.00 C ATOM 880 C PRO A 65 4.939 -0.553 6.295 1.00 0.00 C ATOM 881 O PRO A 65 5.514 0.463 5.956 1.00 0.00 O ATOM 882 CB PRO A 65 3.151 -2.125 5.468 1.00 0.00 C ATOM 883 CG PRO A 65 3.087 -1.975 3.932 1.00 0.00 C ATOM 884 CD PRO A 65 2.893 -0.481 3.648 1.00 0.00 C ATOM 0 HA PRO A 65 2.946 -0.564 6.996 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.930 -2.831 5.754 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.210 -2.514 5.857 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.002 -2.342 3.468 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.264 -2.558 3.519 1.00 0.00 H new ATOM 0 HD2 PRO A 65 3.653 -0.105 2.964 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.925 -0.287 3.187 1.00 0.00 H new ATOM 892 N ARG A 66 5.578 -1.524 6.885 1.00 0.00 N ATOM 893 CA ARG A 66 7.038 -1.397 7.152 1.00 0.00 C ATOM 894 C ARG A 66 7.770 -2.589 6.536 1.00 0.00 C ATOM 895 O ARG A 66 7.221 -3.664 6.398 1.00 0.00 O ATOM 896 CB ARG A 66 7.282 -1.369 8.662 1.00 0.00 C ATOM 897 CG ARG A 66 6.280 -2.290 9.360 1.00 0.00 C ATOM 898 CD ARG A 66 6.746 -2.555 10.793 1.00 0.00 C ATOM 899 NE ARG A 66 6.741 -1.277 11.561 1.00 0.00 N ATOM 900 CZ ARG A 66 6.449 -1.282 12.833 1.00 0.00 C ATOM 901 NH1 ARG A 66 7.320 -1.722 13.699 1.00 0.00 N ATOM 902 NH2 ARG A 66 5.288 -0.843 13.238 1.00 0.00 N ATOM 0 H ARG A 66 5.154 -2.399 7.194 1.00 0.00 H new ATOM 0 HA ARG A 66 7.411 -0.473 6.710 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.300 -1.689 8.882 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.179 -0.351 9.038 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.291 -1.831 9.366 1.00 0.00 H new ATOM 0 HG3 ARG A 66 6.192 -3.230 8.815 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.090 -3.282 11.272 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.748 -2.985 10.788 1.00 0.00 H new ATOM 0 HE ARG A 66 6.966 -0.399 11.092 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.228 -2.062 13.382 1.00 0.00 H new ATOM 0 HH12 ARG A 66 7.093 -1.726 14.693 1.00 0.00 H new ATOM 0 HH21 ARG A 66 4.609 -0.496 12.560 1.00 0.00 H new ATOM 0 HH22 ARG A 66 5.060 -0.847 14.232 1.00 0.00 H new ATOM 916 N TYR A 67 9.008 -2.408 6.163 1.00 0.00 N ATOM 917 CA TYR A 67 9.774 -3.531 5.556 1.00 0.00 C ATOM 918 C TYR A 67 10.389 -4.389 6.663 1.00 0.00 C ATOM 919 O TYR A 67 11.541 -4.771 6.598 1.00 0.00 O ATOM 920 CB TYR A 67 10.886 -2.968 4.668 1.00 0.00 C ATOM 921 CG TYR A 67 10.651 -3.395 3.238 1.00 0.00 C ATOM 922 CD1 TYR A 67 10.523 -4.752 2.924 1.00 0.00 C ATOM 923 CD2 TYR A 67 10.561 -2.430 2.227 1.00 0.00 C ATOM 924 CE1 TYR A 67 10.304 -5.146 1.598 1.00 0.00 C ATOM 925 CE2 TYR A 67 10.342 -2.824 0.902 1.00 0.00 C ATOM 926 CZ TYR A 67 10.213 -4.182 0.587 1.00 0.00 C ATOM 927 OH TYR A 67 9.997 -4.570 -0.719 1.00 0.00 O ATOM 0 H TYR A 67 9.521 -1.531 6.253 1.00 0.00 H new ATOM 0 HA TYR A 67 9.103 -4.144 4.954 1.00 0.00 H new ATOM 0 HB2 TYR A 67 10.905 -1.880 4.736 1.00 0.00 H new ATOM 0 HB3 TYR A 67 11.857 -3.326 5.011 1.00 0.00 H new ATOM 0 HD1 TYR A 67 10.593 -5.496 3.704 1.00 0.00 H new ATOM 0 HD2 TYR A 67 10.661 -1.382 2.470 1.00 0.00 H new ATOM 0 HE1 TYR A 67 10.205 -6.194 1.355 1.00 0.00 H new ATOM 0 HE2 TYR A 67 10.272 -2.080 0.122 1.00 0.00 H new ATOM 0 HH TYR A 67 9.959 -3.777 -1.294 1.00 0.00 H new ATOM 937 N HIS A 68 9.631 -4.696 7.680 1.00 0.00 N ATOM 938 CA HIS A 68 10.173 -5.530 8.787 1.00 0.00 C ATOM 939 C HIS A 68 10.199 -6.997 8.354 1.00 0.00 C ATOM 940 O HIS A 68 9.762 -7.275 7.250 1.00 0.00 O ATOM 941 CB HIS A 68 9.283 -5.379 10.023 1.00 0.00 C ATOM 942 CG HIS A 68 10.030 -5.851 11.240 1.00 0.00 C ATOM 943 ND1 HIS A 68 9.397 -6.082 12.451 1.00 0.00 N ATOM 944 CD2 HIS A 68 11.356 -6.139 11.449 1.00 0.00 C ATOM 945 CE1 HIS A 68 10.334 -6.490 13.327 1.00 0.00 C ATOM 946 NE2 HIS A 68 11.545 -6.542 12.767 1.00 0.00 N ATOM 947 OXT HIS A 68 10.655 -7.816 9.134 1.00 0.00 O ATOM 0 H HIS A 68 8.660 -4.405 7.791 1.00 0.00 H new ATOM 0 HA HIS A 68 11.185 -5.203 9.026 1.00 0.00 H new ATOM 0 HB2 HIS A 68 8.987 -4.337 10.146 1.00 0.00 H new ATOM 0 HB3 HIS A 68 8.368 -5.958 9.898 1.00 0.00 H new ATOM 0 HD2 HIS A 68 12.134 -6.064 10.704 1.00 0.00 H new ATOM 0 HE1 HIS A 68 10.131 -6.744 14.357 1.00 0.00 H new ATOM 0 HE2 HIS A 68 12.421 -6.818 13.211 1.00 0.00 H new TER 955 HIS A 68