USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 304 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.023 USER MOD Single : A 20 TYR OH : rot 180:sc= -0.312 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.248 K(o=-0.25,f=-1.3) USER MOD Single : A 29 LYS NZ :NH3+ 150:sc= -0.04 (180deg=-0.472) USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.21 USER MOD Single : A 31 TYR OH : rot 60:sc= -3.55! USER MOD Single : A 33 ASN : amide:sc= -3.02! K(o=-3!,f=-1.7) USER MOD Single : A 34 LYS NZ :NH3+ 156:sc= -0.0878 (180deg=-0.414) USER MOD Single : A 36 ASN : amide:sc=-0.00357 X(o=-0.0036,f=-0.18) USER MOD Single : A 39 ASN : amide:sc= -0.601 K(o=-0.6,f=-0.014) USER MOD Single : A 44 SER OG : rot 69:sc= 0.832 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot -175:sc= -3.29! USER MOD Single : A 51 SER OG : rot 171:sc= -1.2 USER MOD Single : A 52 HIS : no HD1:sc= -7.56! C(o=-7.6!,f=-5.7!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 65 N VAL A 6 -4.505 3.759 -0.994 1.00 0.00 N ATOM 66 CA VAL A 6 -4.824 3.696 0.421 1.00 0.00 C ATOM 67 C VAL A 6 -4.394 5.000 1.096 1.00 0.00 C ATOM 68 O VAL A 6 -3.466 5.663 0.636 1.00 0.00 O ATOM 69 CB VAL A 6 -4.179 2.458 1.049 1.00 0.00 C ATOM 70 CG1 VAL A 6 -4.333 1.238 0.138 1.00 0.00 C ATOM 71 CG2 VAL A 6 -2.707 2.714 1.378 1.00 0.00 C ATOM 0 HA VAL A 6 -5.900 3.595 0.565 1.00 0.00 H new ATOM 0 HB VAL A 6 -4.699 2.247 1.983 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -3.866 0.372 0.607 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.392 1.036 -0.024 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -3.851 1.436 -0.819 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.273 1.819 1.823 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.168 2.963 0.464 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.630 3.543 2.082 1.00 0.00 H new ATOM 81 N ASP A 7 -5.089 5.329 2.174 1.00 0.00 N ATOM 82 CA ASP A 7 -4.791 6.543 2.916 1.00 0.00 C ATOM 83 C ASP A 7 -3.570 6.304 3.806 1.00 0.00 C ATOM 84 O ASP A 7 -3.580 5.413 4.653 1.00 0.00 O ATOM 85 CB ASP A 7 -5.962 6.939 3.817 1.00 0.00 C ATOM 86 CG ASP A 7 -6.036 8.427 4.165 1.00 0.00 C ATOM 87 OD1 ASP A 7 -5.137 9.209 3.819 1.00 0.00 O ATOM 88 OD2 ASP A 7 -7.084 8.781 4.828 1.00 0.00 O ATOM 0 H ASP A 7 -5.858 4.776 2.552 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.603 7.340 2.197 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.892 6.649 3.327 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.898 6.368 4.743 1.00 0.00 H new ATOM 93 N CYS A 8 -2.546 7.115 3.581 1.00 0.00 N ATOM 94 CA CYS A 8 -1.320 7.003 4.352 1.00 0.00 C ATOM 95 C CYS A 8 -1.286 8.145 5.370 1.00 0.00 C ATOM 96 O CYS A 8 -0.401 8.196 6.223 1.00 0.00 O ATOM 97 CB CYS A 8 -0.083 7.005 3.451 1.00 0.00 C ATOM 98 SG CYS A 8 -0.195 8.111 1.998 1.00 0.00 S ATOM 0 H CYS A 8 -2.541 7.852 2.876 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.304 6.048 4.878 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.782 7.297 4.046 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.097 5.988 3.103 1.00 0.00 H new ATOM 102 N SER A 9 -2.262 9.034 5.247 1.00 0.00 N ATOM 103 CA SER A 9 -2.354 10.172 6.146 1.00 0.00 C ATOM 104 C SER A 9 -2.809 9.709 7.531 1.00 0.00 C ATOM 105 O SER A 9 -2.604 10.408 8.522 1.00 0.00 O ATOM 106 CB SER A 9 -3.316 11.230 5.598 1.00 0.00 C ATOM 107 OG SER A 9 -2.625 12.293 4.947 1.00 0.00 O ATOM 0 H SER A 9 -2.995 8.989 4.539 1.00 0.00 H new ATOM 0 HA SER A 9 -1.366 10.625 6.227 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.007 10.763 4.896 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.915 11.633 6.415 1.00 0.00 H new ATOM 0 HG SER A 9 -3.273 12.946 4.610 1.00 0.00 H new ATOM 112 N GLU A 10 -3.418 8.533 7.557 1.00 0.00 N ATOM 113 CA GLU A 10 -3.903 7.968 8.804 1.00 0.00 C ATOM 114 C GLU A 10 -2.945 6.886 9.305 1.00 0.00 C ATOM 115 O GLU A 10 -3.018 6.475 10.462 1.00 0.00 O ATOM 116 CB GLU A 10 -5.320 7.413 8.641 1.00 0.00 C ATOM 117 CG GLU A 10 -6.363 8.524 8.781 1.00 0.00 C ATOM 118 CD GLU A 10 -6.942 8.557 10.196 1.00 0.00 C ATOM 119 OE1 GLU A 10 -6.718 7.623 10.981 1.00 0.00 O ATOM 120 OE2 GLU A 10 -7.648 9.601 10.472 1.00 0.00 O ATOM 0 H GLU A 10 -3.587 7.955 6.733 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.943 8.763 9.548 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -5.418 6.938 7.665 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.501 6.643 9.390 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.908 9.487 8.548 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.165 8.368 8.060 1.00 0.00 H new ATOM 126 N TYR A 11 -2.069 6.454 8.409 1.00 0.00 N ATOM 127 CA TYR A 11 -1.098 5.427 8.746 1.00 0.00 C ATOM 128 C TYR A 11 0.272 5.753 8.147 1.00 0.00 C ATOM 129 O TYR A 11 0.605 5.284 7.059 1.00 0.00 O ATOM 130 CB TYR A 11 -1.620 4.132 8.122 1.00 0.00 C ATOM 131 CG TYR A 11 -2.930 3.631 8.733 1.00 0.00 C ATOM 132 CD1 TYR A 11 -2.905 2.832 9.858 1.00 0.00 C ATOM 133 CD2 TYR A 11 -4.137 3.976 8.159 1.00 0.00 C ATOM 134 CE1 TYR A 11 -4.137 2.360 10.434 1.00 0.00 C ATOM 135 CE2 TYR A 11 -5.369 3.504 8.734 1.00 0.00 C ATOM 136 CZ TYR A 11 -5.309 2.720 9.843 1.00 0.00 C ATOM 137 OH TYR A 11 -6.473 2.273 10.387 1.00 0.00 O ATOM 0 H TYR A 11 -2.012 6.797 7.450 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.978 5.350 9.827 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.766 4.289 7.053 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.861 3.357 8.230 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.961 2.561 10.306 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -4.157 4.600 7.278 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -4.131 1.735 11.315 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.320 3.767 8.294 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.229 2.609 9.862 1.00 0.00 H new ATOM 146 N PRO A 12 1.050 6.572 8.904 1.00 0.00 N ATOM 147 CA PRO A 12 2.377 6.964 8.459 1.00 0.00 C ATOM 148 C PRO A 12 3.371 5.813 8.621 1.00 0.00 C ATOM 149 O PRO A 12 3.170 4.924 9.447 1.00 0.00 O ATOM 150 CB PRO A 12 2.731 8.178 9.302 1.00 0.00 C ATOM 151 CG PRO A 12 1.796 8.141 10.501 1.00 0.00 C ATOM 152 CD PRO A 12 0.689 7.144 10.197 1.00 0.00 C ATOM 0 HA PRO A 12 2.410 7.209 7.397 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.773 8.143 9.619 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.601 9.099 8.734 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.339 7.847 11.399 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.378 9.130 10.690 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.627 6.375 10.967 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.284 7.633 10.156 1.00 0.00 H new ATOM 157 N LYS A 13 4.426 5.867 7.820 1.00 0.00 N ATOM 158 CA LYS A 13 5.452 4.840 7.863 1.00 0.00 C ATOM 159 C LYS A 13 6.066 4.799 9.263 1.00 0.00 C ATOM 160 O LYS A 13 6.670 3.799 9.652 1.00 0.00 O ATOM 161 CB LYS A 13 6.477 5.059 6.748 1.00 0.00 C ATOM 162 CG LYS A 13 7.543 3.962 6.760 1.00 0.00 C ATOM 163 CD LYS A 13 8.949 4.564 6.801 1.00 0.00 C ATOM 164 CE LYS A 13 9.558 4.442 8.201 1.00 0.00 C ATOM 165 NZ LYS A 13 10.702 3.503 8.187 1.00 0.00 N ATOM 0 H LYS A 13 4.592 6.607 7.137 1.00 0.00 H new ATOM 0 HA LYS A 13 5.017 3.858 7.676 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.972 5.070 5.782 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.951 6.033 6.871 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.395 3.316 7.625 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.437 3.337 5.873 1.00 0.00 H new ATOM 0 HD2 LYS A 13 9.587 4.056 6.078 1.00 0.00 H new ATOM 0 HD3 LYS A 13 8.908 5.613 6.509 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.888 5.421 8.547 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.802 4.093 8.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.104 3.431 9.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 10.377 2.565 7.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.430 3.852 7.531 1.00 0.00 H new ATOM 175 N ASP A 14 5.893 5.897 9.984 1.00 0.00 N ATOM 176 CA ASP A 14 6.423 5.999 11.333 1.00 0.00 C ATOM 177 C ASP A 14 5.358 5.537 12.331 1.00 0.00 C ATOM 178 O ASP A 14 5.464 5.808 13.526 1.00 0.00 O ATOM 179 CB ASP A 14 6.793 7.444 11.671 1.00 0.00 C ATOM 180 CG ASP A 14 7.941 8.028 10.845 1.00 0.00 C ATOM 181 OD1 ASP A 14 7.721 8.828 9.923 1.00 0.00 O ATOM 182 OD2 ASP A 14 9.118 7.626 11.185 1.00 0.00 O ATOM 0 H ASP A 14 5.393 6.724 9.659 1.00 0.00 H new ATOM 0 HA ASP A 14 7.315 5.375 11.394 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.912 8.070 11.534 1.00 0.00 H new ATOM 0 HB3 ASP A 14 7.061 7.497 12.726 1.00 0.00 H new ATOM 187 N ALA A 15 4.357 4.849 11.802 1.00 0.00 N ATOM 188 CA ALA A 15 3.275 4.347 12.632 1.00 0.00 C ATOM 189 C ALA A 15 2.512 3.263 11.867 1.00 0.00 C ATOM 190 O ALA A 15 1.697 3.570 10.997 1.00 0.00 O ATOM 191 CB ALA A 15 2.372 5.509 13.051 1.00 0.00 C ATOM 0 H ALA A 15 4.272 4.628 10.810 1.00 0.00 H new ATOM 0 HA ALA A 15 3.668 3.894 13.542 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.560 5.133 13.674 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.954 6.237 13.615 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.957 5.986 12.163 1.00 0.00 H new ATOM 197 N CYS A 16 2.804 2.020 12.217 1.00 0.00 N ATOM 198 CA CYS A 16 2.156 0.889 11.575 1.00 0.00 C ATOM 199 C CYS A 16 2.870 -0.390 12.017 1.00 0.00 C ATOM 200 O CYS A 16 3.128 -1.275 11.204 1.00 0.00 O ATOM 201 CB CYS A 16 2.141 1.036 10.052 1.00 0.00 C ATOM 202 SG CYS A 16 0.508 1.448 9.336 1.00 0.00 S ATOM 0 H CYS A 16 3.481 1.770 12.938 1.00 0.00 H new ATOM 0 HA CYS A 16 1.111 0.844 11.881 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.852 1.812 9.769 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.492 0.105 9.608 1.00 0.00 H new ATOM 206 N THR A 17 3.169 -0.445 13.307 1.00 0.00 N ATOM 207 CA THR A 17 3.848 -1.601 13.869 1.00 0.00 C ATOM 208 C THR A 17 2.830 -2.619 14.387 1.00 0.00 C ATOM 209 O THR A 17 1.795 -2.242 14.935 1.00 0.00 O ATOM 210 CB THR A 17 4.814 -1.104 14.946 1.00 0.00 C ATOM 211 OG1 THR A 17 3.981 -0.397 15.861 1.00 0.00 O ATOM 212 CG2 THR A 17 5.779 -0.039 14.421 1.00 0.00 C ATOM 0 H THR A 17 2.954 0.292 13.979 1.00 0.00 H new ATOM 0 HA THR A 17 4.427 -2.127 13.110 1.00 0.00 H new ATOM 0 HB THR A 17 5.383 -1.947 15.340 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.527 -0.042 16.593 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.442 0.279 15.225 1.00 0.00 H new ATOM 0 HG22 THR A 17 6.371 -0.455 13.606 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.212 0.818 14.058 1.00 0.00 H new ATOM 220 N LEU A 18 3.159 -3.888 14.196 1.00 0.00 N ATOM 221 CA LEU A 18 2.286 -4.961 14.638 1.00 0.00 C ATOM 222 C LEU A 18 1.226 -5.225 13.566 1.00 0.00 C ATOM 223 O LEU A 18 1.015 -6.368 13.164 1.00 0.00 O ATOM 224 CB LEU A 18 1.702 -4.645 16.016 1.00 0.00 C ATOM 225 CG LEU A 18 1.530 -5.836 16.962 1.00 0.00 C ATOM 226 CD1 LEU A 18 2.309 -5.621 18.261 1.00 0.00 C ATOM 227 CD2 LEU A 18 0.050 -6.121 17.221 1.00 0.00 C ATOM 0 H LEU A 18 4.018 -4.197 13.741 1.00 0.00 H new ATOM 0 HA LEU A 18 2.851 -5.885 14.762 1.00 0.00 H new ATOM 0 HB2 LEU A 18 2.345 -3.911 16.501 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.729 -4.174 15.877 1.00 0.00 H new ATOM 0 HG LEU A 18 1.948 -6.719 16.479 1.00 0.00 H new ATOM 0 HD11 LEU A 18 2.170 -6.482 18.915 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.369 -5.505 18.035 1.00 0.00 H new ATOM 0 HD13 LEU A 18 1.944 -4.723 18.760 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.044 -6.972 17.896 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.415 -5.245 17.674 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -0.447 -6.349 16.278 1.00 0.00 H new ATOM 238 N GLU A 19 0.586 -4.147 13.135 1.00 0.00 N ATOM 239 CA GLU A 19 -0.447 -4.247 12.118 1.00 0.00 C ATOM 240 C GLU A 19 0.158 -4.704 10.790 1.00 0.00 C ATOM 241 O GLU A 19 0.764 -3.907 10.073 1.00 0.00 O ATOM 242 CB GLU A 19 -1.186 -2.918 11.956 1.00 0.00 C ATOM 243 CG GLU A 19 -0.201 -1.757 11.806 1.00 0.00 C ATOM 244 CD GLU A 19 -0.419 -0.708 12.900 1.00 0.00 C ATOM 245 OE1 GLU A 19 0.005 -0.912 14.047 1.00 0.00 O ATOM 246 OE2 GLU A 19 -1.053 0.349 12.522 1.00 0.00 O ATOM 0 H GLU A 19 0.763 -3.201 13.472 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.174 -4.993 12.438 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -1.836 -2.963 11.082 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -1.827 -2.746 12.821 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.821 -2.133 11.856 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -0.323 -1.296 10.826 1.00 0.00 H new ATOM 252 N TYR A 20 -0.024 -5.983 10.501 1.00 0.00 N ATOM 253 CA TYR A 20 0.497 -6.556 9.271 1.00 0.00 C ATOM 254 C TYR A 20 -0.639 -6.923 8.313 1.00 0.00 C ATOM 255 O TYR A 20 -1.495 -7.741 8.645 1.00 0.00 O ATOM 256 CB TYR A 20 1.237 -7.831 9.678 1.00 0.00 C ATOM 257 CG TYR A 20 1.154 -8.956 8.645 1.00 0.00 C ATOM 258 CD1 TYR A 20 1.859 -8.860 7.463 1.00 0.00 C ATOM 259 CD2 TYR A 20 0.373 -10.066 8.896 1.00 0.00 C ATOM 260 CE1 TYR A 20 1.780 -9.920 6.491 1.00 0.00 C ATOM 261 CE2 TYR A 20 0.295 -11.126 7.924 1.00 0.00 C ATOM 262 CZ TYR A 20 1.002 -11.000 6.769 1.00 0.00 C ATOM 263 OH TYR A 20 0.928 -12.000 5.850 1.00 0.00 O ATOM 0 H TYR A 20 -0.526 -6.640 11.098 1.00 0.00 H new ATOM 0 HA TYR A 20 1.144 -5.843 8.760 1.00 0.00 H new ATOM 0 HB2 TYR A 20 2.285 -7.590 9.854 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.829 -8.189 10.623 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.469 -7.991 7.267 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.180 -10.140 9.821 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.327 -9.858 5.562 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.311 -12.001 8.108 1.00 0.00 H new ATOM 0 HH TYR A 20 0.337 -12.707 6.183 1.00 0.00 H new ATOM 272 N ARG A 21 -0.608 -6.300 7.145 1.00 0.00 N ATOM 273 CA ARG A 21 -1.625 -6.551 6.137 1.00 0.00 C ATOM 274 C ARG A 21 -1.018 -6.453 4.736 1.00 0.00 C ATOM 275 O ARG A 21 -0.710 -5.360 4.264 1.00 0.00 O ATOM 276 CB ARG A 21 -2.779 -5.555 6.257 1.00 0.00 C ATOM 277 CG ARG A 21 -2.256 -4.141 6.522 1.00 0.00 C ATOM 278 CD ARG A 21 -2.284 -3.818 8.017 1.00 0.00 C ATOM 279 NE ARG A 21 -3.163 -2.654 8.267 1.00 0.00 N ATOM 280 CZ ARG A 21 -4.490 -2.739 8.442 1.00 0.00 C ATOM 281 NH1 ARG A 21 -5.097 -3.932 8.395 1.00 0.00 N ATOM 282 NH2 ARG A 21 -5.208 -1.630 8.663 1.00 0.00 N ATOM 0 H ARG A 21 0.104 -5.622 6.873 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.012 -7.557 6.300 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.368 -5.563 5.340 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.444 -5.859 7.066 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.237 -4.050 6.145 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.863 -3.417 5.978 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -2.642 -4.682 8.577 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.275 -3.605 8.370 1.00 0.00 H new ATOM 0 HE ARG A 21 -2.733 -1.730 8.309 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.550 -4.776 8.226 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.106 -3.996 8.528 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.745 -0.722 8.698 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.217 -1.694 8.796 1.00 0.00 H new ATOM 293 N PRO A 22 -0.862 -7.641 4.092 1.00 0.00 N ATOM 294 CA PRO A 22 -0.298 -7.698 2.754 1.00 0.00 C ATOM 295 C PRO A 22 -1.313 -7.228 1.711 1.00 0.00 C ATOM 296 O PRO A 22 -2.515 -7.429 1.873 1.00 0.00 O ATOM 297 CB PRO A 22 0.119 -9.147 2.565 1.00 0.00 C ATOM 298 CG PRO A 22 -0.644 -9.941 3.614 1.00 0.00 C ATOM 299 CD PRO A 22 -1.217 -8.955 4.619 1.00 0.00 C ATOM 0 HA PRO A 22 0.555 -7.032 2.628 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.122 -9.495 1.560 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.195 -9.264 2.693 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -1.442 -10.519 3.149 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.017 -10.652 4.110 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.297 -9.066 4.711 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.795 -9.111 5.612 1.00 0.00 H new ATOM 304 N LEU A 23 -0.792 -6.609 0.662 1.00 0.00 N ATOM 305 CA LEU A 23 -1.637 -6.108 -0.409 1.00 0.00 C ATOM 306 C LEU A 23 -0.891 -6.225 -1.740 1.00 0.00 C ATOM 307 O LEU A 23 0.293 -6.559 -1.765 1.00 0.00 O ATOM 308 CB LEU A 23 -2.114 -4.689 -0.095 1.00 0.00 C ATOM 309 CG LEU A 23 -1.018 -3.658 0.183 1.00 0.00 C ATOM 310 CD1 LEU A 23 -1.566 -2.234 0.083 1.00 0.00 C ATOM 311 CD2 LEU A 23 -0.347 -3.921 1.533 1.00 0.00 C ATOM 0 H LEU A 23 0.206 -6.443 0.531 1.00 0.00 H new ATOM 0 HA LEU A 23 -2.540 -6.712 -0.495 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.714 -4.335 -0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -2.773 -4.732 0.772 1.00 0.00 H new ATOM 0 HG LEU A 23 -0.250 -3.761 -0.584 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.766 -1.521 0.285 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.958 -2.065 -0.920 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.365 -2.099 0.812 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.428 -3.174 1.706 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.091 -3.862 2.327 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.101 -4.915 1.529 1.00 0.00 H new ATOM 322 N CYS A 24 -1.614 -5.943 -2.813 1.00 0.00 N ATOM 323 CA CYS A 24 -1.036 -6.012 -4.144 1.00 0.00 C ATOM 324 C CYS A 24 -1.219 -4.651 -4.820 1.00 0.00 C ATOM 325 O CYS A 24 -2.230 -3.983 -4.612 1.00 0.00 O ATOM 326 CB CYS A 24 -1.648 -7.145 -4.969 1.00 0.00 C ATOM 327 SG CYS A 24 -1.308 -7.059 -6.765 1.00 0.00 S ATOM 0 H CYS A 24 -2.595 -5.666 -2.788 1.00 0.00 H new ATOM 0 HA CYS A 24 0.027 -6.239 -4.069 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.274 -8.095 -4.588 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.727 -7.143 -4.818 1.00 0.00 H new ATOM 331 N GLY A 25 -0.225 -4.281 -5.615 1.00 0.00 N ATOM 332 CA GLY A 25 -0.265 -3.013 -6.321 1.00 0.00 C ATOM 333 C GLY A 25 -0.681 -3.211 -7.780 1.00 0.00 C ATOM 334 O GLY A 25 -0.831 -4.342 -8.239 1.00 0.00 O ATOM 0 H GLY A 25 0.612 -4.838 -5.785 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.966 -2.340 -5.827 1.00 0.00 H new ATOM 0 HA3 GLY A 25 0.715 -2.539 -6.280 1.00 0.00 H new ATOM 338 N SER A 26 -0.853 -2.092 -8.470 1.00 0.00 N ATOM 339 CA SER A 26 -1.249 -2.129 -9.867 1.00 0.00 C ATOM 340 C SER A 26 -0.096 -2.654 -10.724 1.00 0.00 C ATOM 341 O SER A 26 -0.296 -3.035 -11.876 1.00 0.00 O ATOM 342 CB SER A 26 -1.684 -0.745 -10.352 1.00 0.00 C ATOM 343 OG SER A 26 -1.147 -0.436 -11.636 1.00 0.00 O ATOM 0 H SER A 26 -0.725 -1.155 -8.087 1.00 0.00 H new ATOM 0 HA SER A 26 -2.100 -2.803 -9.964 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.772 -0.701 -10.394 1.00 0.00 H new ATOM 0 HB3 SER A 26 -1.362 0.009 -9.633 1.00 0.00 H new ATOM 0 HG SER A 26 -1.449 0.455 -11.911 1.00 0.00 H new ATOM 348 N ASP A 27 1.089 -2.656 -10.129 1.00 0.00 N ATOM 349 CA ASP A 27 2.274 -3.128 -10.823 1.00 0.00 C ATOM 350 C ASP A 27 2.551 -4.578 -10.422 1.00 0.00 C ATOM 351 O ASP A 27 3.536 -5.171 -10.863 1.00 0.00 O ATOM 352 CB ASP A 27 3.500 -2.292 -10.450 1.00 0.00 C ATOM 353 CG ASP A 27 3.236 -1.173 -9.440 1.00 0.00 C ATOM 354 OD1 ASP A 27 2.356 -0.324 -9.642 1.00 0.00 O ATOM 355 OD2 ASP A 27 3.991 -1.194 -8.394 1.00 0.00 O ATOM 0 H ASP A 27 1.253 -2.338 -9.174 1.00 0.00 H new ATOM 0 HA ASP A 27 2.093 -3.045 -11.895 1.00 0.00 H new ATOM 0 HB2 ASP A 27 4.264 -2.955 -10.044 1.00 0.00 H new ATOM 0 HB3 ASP A 27 3.911 -1.852 -11.358 1.00 0.00 H new ATOM 360 N ASN A 28 1.667 -5.109 -9.590 1.00 0.00 N ATOM 361 CA ASN A 28 1.804 -6.478 -9.125 1.00 0.00 C ATOM 362 C ASN A 28 2.805 -6.521 -7.969 1.00 0.00 C ATOM 363 O ASN A 28 3.451 -7.543 -7.741 1.00 0.00 O ATOM 364 CB ASN A 28 2.328 -7.388 -10.238 1.00 0.00 C ATOM 365 CG ASN A 28 1.787 -8.811 -10.083 1.00 0.00 C ATOM 366 OD1 ASN A 28 0.600 -9.038 -9.922 1.00 0.00 O ATOM 367 ND2 ASN A 28 2.723 -9.754 -10.139 1.00 0.00 N ATOM 0 H ASN A 28 0.852 -4.615 -9.226 1.00 0.00 H new ATOM 0 HA ASN A 28 0.821 -6.826 -8.807 1.00 0.00 H new ATOM 0 HB2 ASN A 28 2.035 -6.987 -11.208 1.00 0.00 H new ATOM 0 HB3 ASN A 28 3.418 -7.405 -10.216 1.00 0.00 H new ATOM 0 HD21 ASN A 28 2.464 -10.736 -10.045 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.700 -9.495 -10.276 1.00 0.00 H new ATOM 373 N LYS A 29 2.901 -5.400 -7.270 1.00 0.00 N ATOM 374 CA LYS A 29 3.812 -5.298 -6.143 1.00 0.00 C ATOM 375 C LYS A 29 3.121 -5.822 -4.882 1.00 0.00 C ATOM 376 O LYS A 29 1.985 -5.447 -4.593 1.00 0.00 O ATOM 377 CB LYS A 29 4.337 -3.867 -6.006 1.00 0.00 C ATOM 378 CG LYS A 29 5.791 -3.858 -5.529 1.00 0.00 C ATOM 379 CD LYS A 29 6.540 -2.641 -6.074 1.00 0.00 C ATOM 380 CE LYS A 29 7.746 -3.068 -6.911 1.00 0.00 C ATOM 381 NZ LYS A 29 7.314 -3.911 -8.049 1.00 0.00 N ATOM 0 H LYS A 29 2.363 -4.555 -7.462 1.00 0.00 H new ATOM 0 HA LYS A 29 4.690 -5.922 -6.307 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.262 -3.355 -6.966 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.716 -3.314 -5.301 1.00 0.00 H new ATOM 0 HG2 LYS A 29 5.820 -3.849 -4.439 1.00 0.00 H new ATOM 0 HG3 LYS A 29 6.289 -4.771 -5.854 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.866 -2.038 -6.682 1.00 0.00 H new ATOM 0 HD3 LYS A 29 6.871 -2.013 -5.247 1.00 0.00 H new ATOM 0 HE2 LYS A 29 8.269 -2.187 -7.282 1.00 0.00 H new ATOM 0 HE3 LYS A 29 8.451 -3.620 -6.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.969 -3.781 -8.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.314 -4.910 -7.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 6.355 -3.635 -8.341 1.00 0.00 H new ATOM 391 N THR A 30 3.834 -6.680 -4.168 1.00 0.00 N ATOM 392 CA THR A 30 3.301 -7.259 -2.947 1.00 0.00 C ATOM 393 C THR A 30 3.863 -6.532 -1.722 1.00 0.00 C ATOM 394 O THR A 30 5.032 -6.700 -1.378 1.00 0.00 O ATOM 395 CB THR A 30 3.612 -8.757 -2.959 1.00 0.00 C ATOM 396 OG1 THR A 30 2.621 -9.310 -3.821 1.00 0.00 O ATOM 397 CG2 THR A 30 3.343 -9.422 -1.607 1.00 0.00 C ATOM 0 H THR A 30 4.775 -6.988 -4.411 1.00 0.00 H new ATOM 0 HA THR A 30 2.219 -7.137 -2.891 1.00 0.00 H new ATOM 0 HB THR A 30 4.655 -8.909 -3.237 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.749 -10.279 -3.888 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.580 -10.484 -1.670 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.965 -8.956 -0.842 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.292 -9.300 -1.344 1.00 0.00 H new ATOM 405 N TYR A 31 3.003 -5.740 -1.099 1.00 0.00 N ATOM 406 CA TYR A 31 3.399 -4.987 0.079 1.00 0.00 C ATOM 407 C TYR A 31 2.976 -5.709 1.360 1.00 0.00 C ATOM 408 O TYR A 31 2.133 -6.604 1.322 1.00 0.00 O ATOM 409 CB TYR A 31 2.659 -3.650 -0.007 1.00 0.00 C ATOM 410 CG TYR A 31 2.861 -2.911 -1.331 1.00 0.00 C ATOM 411 CD1 TYR A 31 3.962 -2.099 -1.507 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.941 -3.056 -2.350 1.00 0.00 C ATOM 413 CE1 TYR A 31 4.153 -1.403 -2.754 1.00 0.00 C ATOM 414 CE2 TYR A 31 2.130 -2.360 -3.596 1.00 0.00 C ATOM 415 CZ TYR A 31 3.226 -1.568 -3.736 1.00 0.00 C ATOM 416 OH TYR A 31 3.406 -0.910 -4.914 1.00 0.00 O ATOM 0 H TYR A 31 2.034 -5.603 -1.387 1.00 0.00 H new ATOM 0 HA TYR A 31 4.482 -4.865 0.110 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.593 -3.826 0.140 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.992 -3.009 0.809 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.681 -1.985 -0.710 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.079 -3.692 -2.212 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.012 -0.766 -2.906 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.418 -2.465 -4.401 1.00 0.00 H new ATOM 0 HH TYR A 31 4.253 -1.190 -5.319 1.00 0.00 H new ATOM 425 N GLY A 32 3.581 -5.294 2.462 1.00 0.00 N ATOM 426 CA GLY A 32 3.278 -5.890 3.752 1.00 0.00 C ATOM 427 C GLY A 32 2.198 -5.092 4.485 1.00 0.00 C ATOM 428 O GLY A 32 1.450 -5.647 5.289 1.00 0.00 O ATOM 0 H GLY A 32 4.280 -4.552 2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 32 2.944 -6.918 3.612 1.00 0.00 H new ATOM 0 HA3 GLY A 32 4.182 -5.929 4.360 1.00 0.00 H new ATOM 432 N ASN A 33 2.151 -3.804 4.181 1.00 0.00 N ATOM 433 CA ASN A 33 1.173 -2.923 4.800 1.00 0.00 C ATOM 434 C ASN A 33 0.867 -1.762 3.854 1.00 0.00 C ATOM 435 O ASN A 33 1.564 -1.566 2.858 1.00 0.00 O ATOM 436 CB ASN A 33 1.711 -2.340 6.108 1.00 0.00 C ATOM 437 CG ASN A 33 2.732 -3.279 6.751 1.00 0.00 C ATOM 438 OD1 ASN A 33 3.929 -3.172 6.544 1.00 0.00 O ATOM 439 ND2 ASN A 33 2.193 -4.206 7.539 1.00 0.00 N ATOM 0 H ASN A 33 2.774 -3.348 3.514 1.00 0.00 H new ATOM 0 HA ASN A 33 0.275 -3.506 5.006 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.174 -1.372 5.915 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.886 -2.167 6.799 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.791 -4.883 8.013 1.00 0.00 H new ATOM 0 HD22 ASN A 33 1.182 -4.240 7.669 1.00 0.00 H new ATOM 445 N LYS A 34 -0.177 -1.021 4.195 1.00 0.00 N ATOM 446 CA LYS A 34 -0.583 0.117 3.389 1.00 0.00 C ATOM 447 C LYS A 34 0.481 1.211 3.483 1.00 0.00 C ATOM 448 O LYS A 34 0.642 2.008 2.560 1.00 0.00 O ATOM 449 CB LYS A 34 -1.984 0.585 3.790 1.00 0.00 C ATOM 450 CG LYS A 34 -3.052 -0.061 2.904 1.00 0.00 C ATOM 451 CD LYS A 34 -3.358 -1.487 3.366 1.00 0.00 C ATOM 452 CE LYS A 34 -4.292 -1.482 4.579 1.00 0.00 C ATOM 453 NZ LYS A 34 -5.627 -0.963 4.203 1.00 0.00 N ATOM 0 H LYS A 34 -0.754 -1.187 5.019 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.655 -0.167 2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -2.171 0.333 4.834 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -2.046 1.670 3.708 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.963 0.537 2.931 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.711 -0.076 1.869 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.817 -2.046 2.551 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.429 -1.998 3.620 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.387 -2.492 4.977 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.866 -0.866 5.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.340 -1.325 4.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.618 0.076 4.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -5.862 -1.275 3.239 1.00 0.00 H new ATOM 463 N CYS A 35 1.182 1.215 4.608 1.00 0.00 N ATOM 464 CA CYS A 35 2.227 2.199 4.836 1.00 0.00 C ATOM 465 C CYS A 35 3.328 1.979 3.797 1.00 0.00 C ATOM 466 O CYS A 35 3.804 2.931 3.181 1.00 0.00 O ATOM 467 CB CYS A 35 2.768 2.128 6.265 1.00 0.00 C ATOM 468 SG CYS A 35 1.514 1.749 7.544 1.00 0.00 S ATOM 0 H CYS A 35 1.047 0.552 5.371 1.00 0.00 H new ATOM 0 HA CYS A 35 1.817 3.203 4.722 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.549 1.368 6.305 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.238 3.081 6.508 1.00 0.00 H new ATOM 472 N ASN A 36 3.701 0.719 3.633 1.00 0.00 N ATOM 473 CA ASN A 36 4.737 0.362 2.680 1.00 0.00 C ATOM 474 C ASN A 36 4.241 0.652 1.262 1.00 0.00 C ATOM 475 O ASN A 36 5.012 1.085 0.407 1.00 0.00 O ATOM 476 CB ASN A 36 5.076 -1.128 2.766 1.00 0.00 C ATOM 477 CG ASN A 36 6.586 -1.339 2.892 1.00 0.00 C ATOM 478 OD1 ASN A 36 7.248 -0.780 3.751 1.00 0.00 O ATOM 479 ND2 ASN A 36 7.092 -2.178 1.991 1.00 0.00 N ATOM 0 H ASN A 36 3.304 -0.069 4.145 1.00 0.00 H new ATOM 0 HA ASN A 36 5.626 0.948 2.913 1.00 0.00 H new ATOM 0 HB2 ASN A 36 4.570 -1.571 3.624 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.706 -1.641 1.878 1.00 0.00 H new ATOM 0 HD21 ASN A 36 8.090 -2.387 1.993 1.00 0.00 H new ATOM 0 HD22 ASN A 36 6.481 -2.612 1.299 1.00 0.00 H new ATOM 485 N PHE A 37 2.956 0.402 1.056 1.00 0.00 N ATOM 486 CA PHE A 37 2.347 0.632 -0.244 1.00 0.00 C ATOM 487 C PHE A 37 2.418 2.111 -0.628 1.00 0.00 C ATOM 488 O PHE A 37 2.891 2.453 -1.710 1.00 0.00 O ATOM 489 CB PHE A 37 0.879 0.216 -0.130 1.00 0.00 C ATOM 490 CG PHE A 37 0.023 0.621 -1.331 1.00 0.00 C ATOM 491 CD1 PHE A 37 -0.052 -0.193 -2.418 1.00 0.00 C ATOM 492 CD2 PHE A 37 -0.663 1.794 -1.312 1.00 0.00 C ATOM 493 CE1 PHE A 37 -0.846 0.183 -3.534 1.00 0.00 C ATOM 494 CE2 PHE A 37 -1.458 2.171 -2.426 1.00 0.00 C ATOM 495 CZ PHE A 37 -1.533 1.357 -3.514 1.00 0.00 C ATOM 0 H PHE A 37 2.320 0.042 1.767 1.00 0.00 H new ATOM 0 HA PHE A 37 2.873 0.060 -1.008 1.00 0.00 H new ATOM 0 HB2 PHE A 37 0.827 -0.866 -0.008 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.455 0.659 0.771 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.492 -1.126 -2.433 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -0.603 2.440 -0.449 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -0.904 -0.463 -4.398 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -2.003 3.103 -2.410 1.00 0.00 H new ATOM 0 HZ PHE A 37 -2.138 1.643 -4.362 1.00 0.00 H new ATOM 504 N CYS A 38 1.939 2.949 0.280 1.00 0.00 N ATOM 505 CA CYS A 38 1.941 4.383 0.050 1.00 0.00 C ATOM 506 C CYS A 38 3.394 4.848 -0.077 1.00 0.00 C ATOM 507 O CYS A 38 3.676 5.837 -0.751 1.00 0.00 O ATOM 508 CB CYS A 38 1.196 5.135 1.155 1.00 0.00 C ATOM 509 SG CYS A 38 0.313 6.639 0.600 1.00 0.00 S ATOM 0 H CYS A 38 1.547 2.662 1.177 1.00 0.00 H new ATOM 0 HA CYS A 38 1.407 4.606 -0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 38 0.477 4.457 1.615 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.910 5.415 1.929 1.00 0.00 H new ATOM 513 N ASN A 39 4.276 4.110 0.581 1.00 0.00 N ATOM 514 CA ASN A 39 5.692 4.434 0.550 1.00 0.00 C ATOM 515 C ASN A 39 6.202 4.338 -0.888 1.00 0.00 C ATOM 516 O ASN A 39 6.929 5.215 -1.355 1.00 0.00 O ATOM 517 CB ASN A 39 6.500 3.455 1.405 1.00 0.00 C ATOM 518 CG ASN A 39 7.878 4.029 1.743 1.00 0.00 C ATOM 519 OD1 ASN A 39 8.130 4.499 2.840 1.00 0.00 O ATOM 520 ND2 ASN A 39 8.751 3.964 0.742 1.00 0.00 N ATOM 0 H ASN A 39 4.038 3.290 1.138 1.00 0.00 H new ATOM 0 HA ASN A 39 5.815 5.443 0.943 1.00 0.00 H new ATOM 0 HB2 ASN A 39 5.958 3.237 2.325 1.00 0.00 H new ATOM 0 HB3 ASN A 39 6.616 2.511 0.872 1.00 0.00 H new ATOM 0 HD21 ASN A 39 9.698 4.321 0.867 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.473 3.557 -0.151 1.00 0.00 H new ATOM 526 N ALA A 40 5.801 3.265 -1.555 1.00 0.00 N ATOM 527 CA ALA A 40 6.208 3.042 -2.931 1.00 0.00 C ATOM 528 C ALA A 40 5.454 4.011 -3.844 1.00 0.00 C ATOM 529 O ALA A 40 6.015 4.520 -4.813 1.00 0.00 O ATOM 530 CB ALA A 40 5.963 1.579 -3.305 1.00 0.00 C ATOM 0 H ALA A 40 5.198 2.540 -1.167 1.00 0.00 H new ATOM 0 HA ALA A 40 7.274 3.236 -3.052 1.00 0.00 H new ATOM 0 HB1 ALA A 40 6.268 1.411 -4.338 1.00 0.00 H new ATOM 0 HB2 ALA A 40 6.543 0.933 -2.646 1.00 0.00 H new ATOM 0 HB3 ALA A 40 4.903 1.349 -3.198 1.00 0.00 H new ATOM 536 N VAL A 41 4.194 4.237 -3.503 1.00 0.00 N ATOM 537 CA VAL A 41 3.358 5.136 -4.279 1.00 0.00 C ATOM 538 C VAL A 41 4.037 6.505 -4.373 1.00 0.00 C ATOM 539 O VAL A 41 4.112 7.092 -5.450 1.00 0.00 O ATOM 540 CB VAL A 41 1.957 5.205 -3.669 1.00 0.00 C ATOM 541 CG1 VAL A 41 1.212 6.454 -4.145 1.00 0.00 C ATOM 542 CG2 VAL A 41 1.159 3.938 -3.983 1.00 0.00 C ATOM 0 H VAL A 41 3.732 3.813 -2.699 1.00 0.00 H new ATOM 0 HA VAL A 41 3.238 4.762 -5.296 1.00 0.00 H new ATOM 0 HB VAL A 41 2.066 5.272 -2.587 1.00 0.00 H new ATOM 0 HG11 VAL A 41 0.219 6.478 -3.696 1.00 0.00 H new ATOM 0 HG12 VAL A 41 1.767 7.344 -3.847 1.00 0.00 H new ATOM 0 HG13 VAL A 41 1.119 6.431 -5.231 1.00 0.00 H new ATOM 0 HG21 VAL A 41 0.167 4.013 -3.538 1.00 0.00 H new ATOM 0 HG22 VAL A 41 1.064 3.826 -5.063 1.00 0.00 H new ATOM 0 HG23 VAL A 41 1.676 3.071 -3.572 1.00 0.00 H new ATOM 552 N VAL A 42 4.514 6.973 -3.229 1.00 0.00 N ATOM 553 CA VAL A 42 5.185 8.260 -3.168 1.00 0.00 C ATOM 554 C VAL A 42 6.406 8.238 -4.090 1.00 0.00 C ATOM 555 O VAL A 42 6.700 9.227 -4.759 1.00 0.00 O ATOM 556 CB VAL A 42 5.535 8.600 -1.719 1.00 0.00 C ATOM 557 CG1 VAL A 42 7.015 8.331 -1.435 1.00 0.00 C ATOM 558 CG2 VAL A 42 5.168 10.048 -1.391 1.00 0.00 C ATOM 0 H VAL A 42 4.449 6.483 -2.337 1.00 0.00 H new ATOM 0 HA VAL A 42 4.525 9.052 -3.522 1.00 0.00 H new ATOM 0 HB VAL A 42 4.946 7.951 -1.071 1.00 0.00 H new ATOM 0 HG11 VAL A 42 7.238 8.581 -0.398 1.00 0.00 H new ATOM 0 HG12 VAL A 42 7.233 7.277 -1.609 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.629 8.943 -2.096 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.427 10.263 -0.354 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.717 10.721 -2.050 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.097 10.193 -1.535 1.00 0.00 H new ATOM 568 N GLU A 43 7.084 7.100 -4.094 1.00 0.00 N ATOM 569 CA GLU A 43 8.267 6.936 -4.921 1.00 0.00 C ATOM 570 C GLU A 43 7.868 6.754 -6.387 1.00 0.00 C ATOM 571 O GLU A 43 8.686 6.942 -7.285 1.00 0.00 O ATOM 572 CB GLU A 43 9.119 5.763 -4.434 1.00 0.00 C ATOM 573 CG GLU A 43 10.576 6.188 -4.235 1.00 0.00 C ATOM 574 CD GLU A 43 10.760 6.902 -2.895 1.00 0.00 C ATOM 575 OE1 GLU A 43 10.166 6.492 -1.887 1.00 0.00 O ATOM 576 OE2 GLU A 43 11.557 7.917 -2.922 1.00 0.00 O ATOM 0 H GLU A 43 6.836 6.282 -3.537 1.00 0.00 H new ATOM 0 HA GLU A 43 8.872 7.839 -4.839 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.716 5.382 -3.496 1.00 0.00 H new ATOM 0 HB3 GLU A 43 9.070 4.948 -5.157 1.00 0.00 H new ATOM 0 HG2 GLU A 43 11.223 5.312 -4.276 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.880 6.848 -5.048 1.00 0.00 H new ATOM 582 N SER A 44 6.610 6.387 -6.583 1.00 0.00 N ATOM 583 CA SER A 44 6.092 6.175 -7.924 1.00 0.00 C ATOM 584 C SER A 44 5.409 7.449 -8.428 1.00 0.00 C ATOM 585 O SER A 44 4.606 7.400 -9.358 1.00 0.00 O ATOM 586 CB SER A 44 5.113 5.000 -7.957 1.00 0.00 C ATOM 587 OG SER A 44 5.725 3.784 -7.537 1.00 0.00 O ATOM 0 H SER A 44 5.934 6.231 -5.835 1.00 0.00 H new ATOM 0 HA SER A 44 6.929 5.934 -8.580 1.00 0.00 H new ATOM 0 HB2 SER A 44 4.262 5.219 -7.312 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.724 4.880 -8.968 1.00 0.00 H new ATOM 0 HG SER A 44 5.920 3.830 -6.578 1.00 0.00 H new ATOM 592 N ASN A 45 5.754 8.559 -7.792 1.00 0.00 N ATOM 593 CA ASN A 45 5.185 9.842 -8.164 1.00 0.00 C ATOM 594 C ASN A 45 3.694 9.853 -7.821 1.00 0.00 C ATOM 595 O ASN A 45 2.971 10.770 -8.208 1.00 0.00 O ATOM 596 CB ASN A 45 5.326 10.093 -9.666 1.00 0.00 C ATOM 597 CG ASN A 45 6.348 11.197 -9.944 1.00 0.00 C ATOM 598 OD1 ASN A 45 7.481 10.949 -10.322 1.00 0.00 O ATOM 599 ND2 ASN A 45 5.886 12.427 -9.737 1.00 0.00 N ATOM 0 H ASN A 45 6.421 8.596 -7.021 1.00 0.00 H new ATOM 0 HA ASN A 45 5.720 10.619 -7.617 1.00 0.00 H new ATOM 0 HB2 ASN A 45 5.634 9.174 -10.165 1.00 0.00 H new ATOM 0 HB3 ASN A 45 4.359 10.374 -10.084 1.00 0.00 H new ATOM 0 HD21 ASN A 45 6.491 13.233 -9.895 1.00 0.00 H new ATOM 0 HD22 ASN A 45 4.926 12.565 -9.420 1.00 0.00 H new ATOM 605 N GLY A 46 3.277 8.823 -7.098 1.00 0.00 N ATOM 606 CA GLY A 46 1.886 8.702 -6.700 1.00 0.00 C ATOM 607 C GLY A 46 1.060 8.020 -7.791 1.00 0.00 C ATOM 608 O GLY A 46 -0.169 8.072 -7.769 1.00 0.00 O ATOM 0 H GLY A 46 3.879 8.065 -6.778 1.00 0.00 H new ATOM 0 HA2 GLY A 46 1.817 8.129 -5.775 1.00 0.00 H new ATOM 0 HA3 GLY A 46 1.476 9.691 -6.493 1.00 0.00 H new ATOM 612 N THR A 47 1.768 7.396 -8.722 1.00 0.00 N ATOM 613 CA THR A 47 1.115 6.705 -9.821 1.00 0.00 C ATOM 614 C THR A 47 0.654 5.313 -9.377 1.00 0.00 C ATOM 615 O THR A 47 -0.522 4.978 -9.498 1.00 0.00 O ATOM 616 CB THR A 47 2.084 6.675 -11.004 1.00 0.00 C ATOM 617 OG1 THR A 47 1.943 7.962 -11.599 1.00 0.00 O ATOM 618 CG2 THR A 47 1.641 5.705 -12.100 1.00 0.00 C ATOM 0 H THR A 47 2.787 7.355 -8.738 1.00 0.00 H new ATOM 0 HA THR A 47 0.212 7.228 -10.136 1.00 0.00 H new ATOM 0 HB THR A 47 3.077 6.395 -10.653 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.538 8.031 -12.375 1.00 0.00 H new ATOM 0 HG21 THR A 47 2.364 5.723 -12.916 1.00 0.00 H new ATOM 0 HG22 THR A 47 1.581 4.697 -11.691 1.00 0.00 H new ATOM 0 HG23 THR A 47 0.662 6.003 -12.476 1.00 0.00 H new ATOM 626 N LEU A 48 1.607 4.544 -8.873 1.00 0.00 N ATOM 627 CA LEU A 48 1.314 3.198 -8.412 1.00 0.00 C ATOM 628 C LEU A 48 -0.027 3.196 -7.675 1.00 0.00 C ATOM 629 O LEU A 48 -0.319 4.111 -6.908 1.00 0.00 O ATOM 630 CB LEU A 48 2.475 2.653 -7.576 1.00 0.00 C ATOM 631 CG LEU A 48 2.089 1.796 -6.369 1.00 0.00 C ATOM 632 CD1 LEU A 48 1.619 0.409 -6.809 1.00 0.00 C ATOM 633 CD2 LEU A 48 3.237 1.720 -5.361 1.00 0.00 C ATOM 0 H LEU A 48 2.582 4.827 -8.774 1.00 0.00 H new ATOM 0 HA LEU A 48 1.214 2.519 -9.259 1.00 0.00 H new ATOM 0 HB2 LEU A 48 3.118 2.060 -8.227 1.00 0.00 H new ATOM 0 HB3 LEU A 48 3.069 3.496 -7.223 1.00 0.00 H new ATOM 0 HG LEU A 48 1.250 2.275 -5.865 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.351 -0.180 -5.932 1.00 0.00 H new ATOM 0 HD12 LEU A 48 0.750 0.509 -7.459 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.421 -0.092 -7.351 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.936 1.105 -4.513 1.00 0.00 H new ATOM 0 HD22 LEU A 48 4.111 1.278 -5.838 1.00 0.00 H new ATOM 0 HD23 LEU A 48 3.482 2.723 -5.013 1.00 0.00 H new ATOM 644 N THR A 49 -0.806 2.157 -7.934 1.00 0.00 N ATOM 645 CA THR A 49 -2.110 2.023 -7.306 1.00 0.00 C ATOM 646 C THR A 49 -2.221 0.676 -6.588 1.00 0.00 C ATOM 647 O THR A 49 -1.302 -0.140 -6.646 1.00 0.00 O ATOM 648 CB THR A 49 -3.178 2.228 -8.382 1.00 0.00 C ATOM 649 OG1 THR A 49 -3.240 0.972 -9.052 1.00 0.00 O ATOM 650 CG2 THR A 49 -2.732 3.209 -9.469 1.00 0.00 C ATOM 0 H THR A 49 -0.560 1.399 -8.571 1.00 0.00 H new ATOM 0 HA THR A 49 -2.256 2.780 -6.535 1.00 0.00 H new ATOM 0 HB THR A 49 -4.096 2.591 -7.919 1.00 0.00 H new ATOM 0 HG1 THR A 49 -3.851 1.038 -9.815 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.526 3.319 -10.208 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.518 4.178 -9.019 1.00 0.00 H new ATOM 0 HG23 THR A 49 -1.834 2.829 -9.956 1.00 0.00 H new ATOM 658 N LEU A 50 -3.354 0.485 -5.928 1.00 0.00 N ATOM 659 CA LEU A 50 -3.597 -0.749 -5.201 1.00 0.00 C ATOM 660 C LEU A 50 -4.487 -1.665 -6.043 1.00 0.00 C ATOM 661 O LEU A 50 -5.663 -1.372 -6.254 1.00 0.00 O ATOM 662 CB LEU A 50 -4.164 -0.449 -3.813 1.00 0.00 C ATOM 663 CG LEU A 50 -4.852 -1.617 -3.102 1.00 0.00 C ATOM 664 CD1 LEU A 50 -3.832 -2.490 -2.368 1.00 0.00 C ATOM 665 CD2 LEU A 50 -5.955 -1.116 -2.168 1.00 0.00 C ATOM 0 H LEU A 50 -4.114 1.164 -5.882 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.661 -1.281 -5.030 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.352 -0.092 -3.180 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -4.880 0.368 -3.904 1.00 0.00 H new ATOM 0 HG LEU A 50 -5.328 -2.244 -3.856 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -4.347 -3.312 -1.872 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.114 -2.891 -3.084 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.307 -1.890 -1.625 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -6.428 -1.965 -1.675 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -5.523 -0.455 -1.417 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -6.701 -0.570 -2.746 1.00 0.00 H new ATOM 676 N SER A 51 -3.892 -2.756 -6.502 1.00 0.00 N ATOM 677 CA SER A 51 -4.617 -3.718 -7.316 1.00 0.00 C ATOM 678 C SER A 51 -5.706 -4.396 -6.481 1.00 0.00 C ATOM 679 O SER A 51 -6.879 -4.370 -6.847 1.00 0.00 O ATOM 680 CB SER A 51 -3.669 -4.765 -7.905 1.00 0.00 C ATOM 681 OG SER A 51 -3.341 -4.484 -9.262 1.00 0.00 O ATOM 0 H SER A 51 -2.916 -2.996 -6.326 1.00 0.00 H new ATOM 0 HA SER A 51 -5.084 -3.184 -8.143 1.00 0.00 H new ATOM 0 HB2 SER A 51 -2.756 -4.802 -7.311 1.00 0.00 H new ATOM 0 HB3 SER A 51 -4.131 -5.750 -7.840 1.00 0.00 H new ATOM 0 HG SER A 51 -2.626 -5.086 -9.557 1.00 0.00 H new ATOM 686 N HIS A 52 -5.276 -4.987 -5.377 1.00 0.00 N ATOM 687 CA HIS A 52 -6.200 -5.671 -4.487 1.00 0.00 C ATOM 688 C HIS A 52 -5.553 -5.847 -3.112 1.00 0.00 C ATOM 689 O HIS A 52 -4.393 -5.487 -2.916 1.00 0.00 O ATOM 690 CB HIS A 52 -6.663 -6.995 -5.098 1.00 0.00 C ATOM 691 CG HIS A 52 -5.586 -8.051 -5.165 1.00 0.00 C ATOM 692 ND1 HIS A 52 -4.583 -8.039 -6.118 1.00 0.00 N ATOM 693 CD2 HIS A 52 -5.365 -9.149 -4.387 1.00 0.00 C ATOM 694 CE1 HIS A 52 -3.800 -9.088 -5.915 1.00 0.00 C ATOM 695 NE2 HIS A 52 -4.286 -9.775 -4.841 1.00 0.00 N ATOM 0 H HIS A 52 -4.301 -5.007 -5.078 1.00 0.00 H new ATOM 0 HA HIS A 52 -7.097 -5.066 -4.353 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -7.499 -7.380 -4.514 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -7.037 -6.808 -6.105 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -5.966 -9.457 -3.544 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.930 -9.353 -6.497 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -3.886 -10.629 -4.451 1.00 0.00 H new ATOM 703 N PHE A 53 -6.331 -6.402 -2.194 1.00 0.00 N ATOM 704 CA PHE A 53 -5.848 -6.630 -0.843 1.00 0.00 C ATOM 705 C PHE A 53 -5.107 -7.965 -0.743 1.00 0.00 C ATOM 706 O PHE A 53 -5.032 -8.711 -1.718 1.00 0.00 O ATOM 707 CB PHE A 53 -7.075 -6.672 0.070 1.00 0.00 C ATOM 708 CG PHE A 53 -7.351 -5.356 0.801 1.00 0.00 C ATOM 709 CD1 PHE A 53 -6.643 -5.037 1.917 1.00 0.00 C ATOM 710 CD2 PHE A 53 -8.306 -4.507 0.335 1.00 0.00 C ATOM 711 CE1 PHE A 53 -6.900 -3.816 2.596 1.00 0.00 C ATOM 712 CE2 PHE A 53 -8.562 -3.286 1.012 1.00 0.00 C ATOM 713 CZ PHE A 53 -7.854 -2.966 2.129 1.00 0.00 C ATOM 0 H PHE A 53 -7.292 -6.700 -2.359 1.00 0.00 H new ATOM 0 HA PHE A 53 -5.155 -5.838 -0.558 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.949 -6.936 -0.525 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -6.940 -7.464 0.807 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -5.885 -5.712 2.287 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.870 -4.762 -0.550 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.338 -3.563 3.483 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -9.319 -2.611 0.641 1.00 0.00 H new ATOM 0 HZ PHE A 53 -8.049 -2.037 2.645 1.00 0.00 H new ATOM 722 N GLY A 54 -4.580 -8.226 0.444 1.00 0.00 N ATOM 723 CA GLY A 54 -3.849 -9.459 0.684 1.00 0.00 C ATOM 724 C GLY A 54 -2.763 -9.667 -0.374 1.00 0.00 C ATOM 725 O GLY A 54 -2.670 -8.901 -1.333 1.00 0.00 O ATOM 0 H GLY A 54 -4.645 -7.605 1.250 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -3.396 -9.430 1.675 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -4.539 -10.303 0.673 1.00 0.00 H new ATOM 729 N LYS A 55 -1.968 -10.705 -0.163 1.00 0.00 N ATOM 730 CA LYS A 55 -0.891 -11.023 -1.087 1.00 0.00 C ATOM 731 C LYS A 55 -1.444 -11.063 -2.513 1.00 0.00 C ATOM 732 O LYS A 55 -2.597 -11.434 -2.726 1.00 0.00 O ATOM 733 CB LYS A 55 -0.187 -12.313 -0.665 1.00 0.00 C ATOM 734 CG LYS A 55 -1.182 -13.471 -0.552 1.00 0.00 C ATOM 735 CD LYS A 55 -1.268 -14.248 -1.867 1.00 0.00 C ATOM 736 CE LYS A 55 -0.575 -15.607 -1.745 1.00 0.00 C ATOM 737 NZ LYS A 55 -0.382 -16.211 -3.083 1.00 0.00 N ATOM 0 H LYS A 55 -2.047 -11.337 0.634 1.00 0.00 H new ATOM 0 HA LYS A 55 -0.126 -10.247 -1.062 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.586 -12.563 -1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 55 0.311 -12.163 0.293 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.876 -14.141 0.252 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -2.167 -13.085 -0.288 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.313 -14.392 -2.141 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.805 -13.670 -2.667 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.389 -15.487 -1.251 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -1.173 -16.272 -1.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.089 -17.133 -2.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.306 -16.343 -3.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.207 -15.582 -3.666 1.00 0.00 H new ATOM 747 N CYS A 56 -0.595 -10.674 -3.454 1.00 0.00 N ATOM 748 CA CYS A 56 -0.984 -10.661 -4.853 1.00 0.00 C ATOM 749 C CYS A 56 -1.394 -12.081 -5.252 1.00 0.00 C ATOM 750 O CYS A 56 -0.541 -12.927 -5.511 1.00 0.00 O ATOM 751 CB CYS A 56 0.134 -10.118 -5.746 1.00 0.00 C ATOM 752 SG CYS A 56 -0.417 -8.943 -7.037 1.00 0.00 S ATOM 0 H CYS A 56 0.360 -10.366 -3.274 1.00 0.00 H new ATOM 0 HA CYS A 56 -1.830 -9.988 -4.991 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.875 -9.624 -5.117 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.635 -10.958 -6.228 1.00 0.00 H new