USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 440 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 22 SER OG : rot 180:sc= 0.0405 USER MOD Set 1.2: A 43 SER OG : rot -122:sc= 0.0885 USER MOD Set 2.1: A 4 THR OG1 : rot 160:sc= -0.019 USER MOD Set 2.2: A 39 GLN : amide:sc= 0.0019 X(o=-0.017,f=-0.038) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 9 THR OG1 : rot 130:sc= -0.444 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -176:sc= 2.22 (180deg=2.05) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -1.2 X(o=-1.2,f=-1.2) USER MOD Single : A 23 MET CE :methyl 153:sc= 0 (180deg=-0.0408) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= -0.146 USER MOD Single : A 28 SER OG : rot 75:sc= 0.0964 USER MOD Single : A 38 SER OG : rot 42:sc= 0.599 USER MOD Single : A 45 LYS NZ :NH3+ 162:sc= 0.87 (180deg=0.555) USER MOD Single : A 48 LYS NZ :NH3+ 179:sc= 1.22 (180deg=1.2) USER MOD Single : A 52 THR OG1 : rot 104:sc= 1.17 USER MOD Single : A 53 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.7!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.0137 USER MOD Single : A 56 ASN : amide:sc= -0.115 K(o=-0.11,f=-1.6!) USER MOD Single : A 57 SER OG : rot 64:sc= 0.161 USER MOD Single : A 62 ASN : amide:sc= -0.213 K(o=-0.21,f=-2) USER MOD Single : A 65 ASN : amide:sc= -2.77! C(o=-2.8!,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 0.854 13.681 -6.820 1.00 0.00 N ATOM 15 CA ALA A 2 1.657 12.643 -6.203 1.00 0.00 C ATOM 16 C ALA A 2 2.736 13.252 -5.321 1.00 0.00 C ATOM 17 O ALA A 2 3.657 13.906 -5.809 1.00 0.00 O ATOM 18 CB ALA A 2 2.276 11.747 -7.264 1.00 0.00 C ATOM 0 HA ALA A 2 1.007 12.034 -5.575 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.875 10.974 -6.783 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.486 11.280 -7.852 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.911 12.344 -7.919 1.00 0.00 H new ATOM 24 N THR A 3 2.622 13.032 -4.023 1.00 0.00 N ATOM 25 CA THR A 3 3.597 13.552 -3.079 1.00 0.00 C ATOM 26 C THR A 3 4.852 12.688 -3.078 1.00 0.00 C ATOM 27 O THR A 3 5.958 13.187 -2.873 1.00 0.00 O ATOM 28 CB THR A 3 3.012 13.594 -1.657 1.00 0.00 C ATOM 29 OG1 THR A 3 1.640 14.007 -1.716 1.00 0.00 O ATOM 30 CG2 THR A 3 3.799 14.545 -0.768 1.00 0.00 C ATOM 0 H THR A 3 1.865 12.497 -3.598 1.00 0.00 H new ATOM 0 HA THR A 3 3.854 14.565 -3.390 1.00 0.00 H new ATOM 0 HB THR A 3 3.079 12.595 -1.227 1.00 0.00 H new ATOM 0 HG1 THR A 3 1.267 14.032 -0.810 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.363 14.554 0.231 1.00 0.00 H new ATOM 0 HG22 THR A 3 4.836 14.213 -0.708 1.00 0.00 H new ATOM 0 HG23 THR A 3 3.763 15.550 -1.189 1.00 0.00 H new ATOM 38 N THR A 4 4.662 11.395 -3.333 1.00 0.00 N ATOM 39 CA THR A 4 5.756 10.430 -3.335 1.00 0.00 C ATOM 40 C THR A 4 6.272 10.199 -1.910 1.00 0.00 C ATOM 41 O THR A 4 5.886 10.902 -0.974 1.00 0.00 O ATOM 42 CB THR A 4 6.910 10.877 -4.273 1.00 0.00 C ATOM 43 OG1 THR A 4 6.367 11.505 -5.444 1.00 0.00 O ATOM 44 CG2 THR A 4 7.771 9.696 -4.699 1.00 0.00 C ATOM 0 H THR A 4 3.750 10.990 -3.543 1.00 0.00 H new ATOM 0 HA THR A 4 5.367 9.488 -3.721 1.00 0.00 H new ATOM 0 HB THR A 4 7.534 11.580 -3.721 1.00 0.00 H new ATOM 0 HG1 THR A 4 7.056 12.059 -5.867 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.569 10.045 -5.355 1.00 0.00 H new ATOM 0 HG22 THR A 4 8.206 9.226 -3.817 1.00 0.00 H new ATOM 0 HG23 THR A 4 7.156 8.970 -5.231 1.00 0.00 H new ATOM 52 N ILE A 5 7.108 9.186 -1.745 1.00 0.00 N ATOM 53 CA ILE A 5 7.650 8.847 -0.444 1.00 0.00 C ATOM 54 C ILE A 5 9.169 8.903 -0.481 1.00 0.00 C ATOM 55 O ILE A 5 9.786 8.520 -1.480 1.00 0.00 O ATOM 56 CB ILE A 5 7.200 7.440 0.006 1.00 0.00 C ATOM 57 CG1 ILE A 5 7.406 6.417 -1.109 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.741 7.461 0.444 1.00 0.00 C ATOM 59 CD1 ILE A 5 7.134 4.994 -0.673 1.00 0.00 C ATOM 0 H ILE A 5 7.426 8.582 -2.503 1.00 0.00 H new ATOM 0 HA ILE A 5 7.271 9.575 0.273 1.00 0.00 H new ATOM 0 HB ILE A 5 7.815 7.145 0.856 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.752 6.665 -1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.431 6.488 -1.473 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.441 6.461 0.758 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.621 8.154 1.277 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.116 7.783 -0.389 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.299 4.318 -1.512 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.806 4.729 0.144 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.101 4.908 -0.336 1.00 0.00 H new ATOM 71 N GLY A 6 9.764 9.414 0.589 1.00 0.00 N ATOM 72 CA GLY A 6 11.210 9.467 0.682 1.00 0.00 C ATOM 73 C GLY A 6 11.811 8.135 1.087 1.00 0.00 C ATOM 74 O GLY A 6 11.160 7.097 0.975 1.00 0.00 O ATOM 0 H GLY A 6 9.269 9.794 1.396 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.623 9.772 -0.280 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.497 10.228 1.407 1.00 0.00 H new ATOM 78 N PRO A 7 13.049 8.139 1.598 1.00 0.00 N ATOM 79 CA PRO A 7 13.755 6.905 1.951 1.00 0.00 C ATOM 80 C PRO A 7 13.284 6.318 3.279 1.00 0.00 C ATOM 81 O PRO A 7 13.507 5.141 3.564 1.00 0.00 O ATOM 82 CB PRO A 7 15.208 7.361 2.059 1.00 0.00 C ATOM 83 CG PRO A 7 15.129 8.795 2.464 1.00 0.00 C ATOM 84 CD PRO A 7 13.866 9.343 1.851 1.00 0.00 C ATOM 0 HA PRO A 7 13.587 6.114 1.220 1.00 0.00 H new ATOM 0 HB2 PRO A 7 15.754 6.772 2.796 1.00 0.00 H new ATOM 0 HB3 PRO A 7 15.730 7.247 1.109 1.00 0.00 H new ATOM 0 HG2 PRO A 7 15.107 8.891 3.550 1.00 0.00 H new ATOM 0 HG3 PRO A 7 16.002 9.346 2.113 1.00 0.00 H new ATOM 0 HD2 PRO A 7 13.361 10.035 2.525 1.00 0.00 H new ATOM 0 HD3 PRO A 7 14.072 9.888 0.930 1.00 0.00 H new ATOM 92 N ASN A 8 12.620 7.133 4.083 1.00 0.00 N ATOM 93 CA ASN A 8 12.124 6.690 5.377 1.00 0.00 C ATOM 94 C ASN A 8 10.780 7.333 5.675 1.00 0.00 C ATOM 95 O ASN A 8 10.697 8.311 6.416 1.00 0.00 O ATOM 96 CB ASN A 8 13.130 7.019 6.490 1.00 0.00 C ATOM 97 CG ASN A 8 12.885 6.212 7.758 1.00 0.00 C ATOM 98 OD1 ASN A 8 11.867 6.372 8.428 1.00 0.00 O ATOM 99 ND2 ASN A 8 13.825 5.340 8.095 1.00 0.00 N ATOM 0 H ASN A 8 12.412 8.107 3.862 1.00 0.00 H new ATOM 0 HA ASN A 8 11.996 5.608 5.341 1.00 0.00 H new ATOM 0 HB2 ASN A 8 14.141 6.825 6.130 1.00 0.00 H new ATOM 0 HB3 ASN A 8 13.073 8.082 6.724 1.00 0.00 H new ATOM 0 HD21 ASN A 8 13.717 4.773 8.936 1.00 0.00 H new ATOM 0 HD22 ASN A 8 14.656 5.236 7.513 1.00 0.00 H new ATOM 106 N THR A 9 9.736 6.807 5.062 1.00 0.00 N ATOM 107 CA THR A 9 8.391 7.278 5.320 1.00 0.00 C ATOM 108 C THR A 9 7.722 6.418 6.386 1.00 0.00 C ATOM 109 O THR A 9 7.899 6.641 7.583 1.00 0.00 O ATOM 110 CB THR A 9 7.549 7.241 4.037 1.00 0.00 C ATOM 111 OG1 THR A 9 8.221 6.450 3.043 1.00 0.00 O ATOM 112 CG2 THR A 9 7.312 8.640 3.505 1.00 0.00 C ATOM 0 H THR A 9 9.796 6.051 4.380 1.00 0.00 H new ATOM 0 HA THR A 9 8.457 8.307 5.674 1.00 0.00 H new ATOM 0 HB THR A 9 6.582 6.795 4.270 1.00 0.00 H new ATOM 0 HG1 THR A 9 7.597 5.791 2.672 1.00 0.00 H new ATOM 0 HG21 THR A 9 6.713 8.587 2.596 1.00 0.00 H new ATOM 0 HG22 THR A 9 6.783 9.229 4.254 1.00 0.00 H new ATOM 0 HG23 THR A 9 8.269 9.111 3.282 1.00 0.00 H new ATOM 120 N CYS A 10 6.979 5.417 5.937 1.00 0.00 N ATOM 121 CA CYS A 10 6.286 4.512 6.836 1.00 0.00 C ATOM 122 C CYS A 10 7.160 3.300 7.132 1.00 0.00 C ATOM 123 O CYS A 10 7.040 2.259 6.492 1.00 0.00 O ATOM 124 CB CYS A 10 4.958 4.070 6.218 1.00 0.00 C ATOM 125 SG CYS A 10 3.534 4.174 7.344 1.00 0.00 S ATOM 0 H CYS A 10 6.841 5.212 4.947 1.00 0.00 H new ATOM 0 HA CYS A 10 6.079 5.032 7.771 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.757 4.684 5.340 1.00 0.00 H new ATOM 0 HB3 CYS A 10 5.057 3.041 5.871 1.00 0.00 H new ATOM 130 N SER A 11 8.058 3.449 8.090 1.00 0.00 N ATOM 131 CA SER A 11 8.968 2.381 8.453 1.00 0.00 C ATOM 132 C SER A 11 8.842 2.059 9.940 1.00 0.00 C ATOM 133 O SER A 11 9.649 2.499 10.757 1.00 0.00 O ATOM 134 CB SER A 11 10.405 2.776 8.098 1.00 0.00 C ATOM 135 OG SER A 11 10.474 3.258 6.760 1.00 0.00 O ATOM 0 H SER A 11 8.175 4.305 8.632 1.00 0.00 H new ATOM 0 HA SER A 11 8.708 1.484 7.890 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.758 3.544 8.786 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.064 1.916 8.215 1.00 0.00 H new ATOM 0 HG SER A 11 11.398 3.508 6.549 1.00 0.00 H new ATOM 141 N ILE A 12 7.806 1.308 10.282 1.00 0.00 N ATOM 142 CA ILE A 12 7.566 0.932 11.667 1.00 0.00 C ATOM 143 C ILE A 12 8.032 -0.500 11.921 1.00 0.00 C ATOM 144 O ILE A 12 8.790 -1.057 11.127 1.00 0.00 O ATOM 145 CB ILE A 12 6.074 1.073 12.055 1.00 0.00 C ATOM 146 CG1 ILE A 12 5.352 2.011 11.081 1.00 0.00 C ATOM 147 CG2 ILE A 12 5.938 1.586 13.487 1.00 0.00 C ATOM 148 CD1 ILE A 12 3.901 2.268 11.436 1.00 0.00 C ATOM 0 H ILE A 12 7.119 0.947 9.620 1.00 0.00 H new ATOM 0 HA ILE A 12 8.141 1.617 12.290 1.00 0.00 H new ATOM 0 HB ILE A 12 5.610 0.088 11.996 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.882 2.963 11.049 1.00 0.00 H new ATOM 0 HG13 ILE A 12 5.401 1.585 10.079 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.882 1.679 13.742 1.00 0.00 H new ATOM 0 HG22 ILE A 12 6.416 0.885 14.171 1.00 0.00 H new ATOM 0 HG23 ILE A 12 6.418 2.561 13.571 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.460 2.940 10.700 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.355 1.325 11.439 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.844 2.724 12.424 1.00 0.00 H new ATOM 160 N ASP A 13 7.571 -1.085 13.022 1.00 0.00 N ATOM 161 CA ASP A 13 7.971 -2.435 13.424 1.00 0.00 C ATOM 162 C ASP A 13 7.742 -3.447 12.301 1.00 0.00 C ATOM 163 O ASP A 13 8.686 -4.077 11.825 1.00 0.00 O ATOM 164 CB ASP A 13 7.206 -2.842 14.691 1.00 0.00 C ATOM 165 CG ASP A 13 6.989 -4.339 14.815 1.00 0.00 C ATOM 166 OD1 ASP A 13 7.983 -5.092 14.882 1.00 0.00 O ATOM 167 OD2 ASP A 13 5.815 -4.766 14.860 1.00 0.00 O ATOM 0 H ASP A 13 6.912 -0.641 13.661 1.00 0.00 H new ATOM 0 HA ASP A 13 9.040 -2.429 13.637 1.00 0.00 H new ATOM 0 HB2 ASP A 13 7.753 -2.489 15.565 1.00 0.00 H new ATOM 0 HB3 ASP A 13 6.238 -2.341 14.697 1.00 0.00 H new ATOM 172 N ASP A 14 6.500 -3.597 11.864 1.00 0.00 N ATOM 173 CA ASP A 14 6.196 -4.529 10.783 1.00 0.00 C ATOM 174 C ASP A 14 5.172 -3.938 9.822 1.00 0.00 C ATOM 175 O ASP A 14 4.454 -4.656 9.124 1.00 0.00 O ATOM 176 CB ASP A 14 5.691 -5.862 11.340 1.00 0.00 C ATOM 177 CG ASP A 14 5.887 -7.003 10.360 1.00 0.00 C ATOM 178 OD1 ASP A 14 6.856 -6.953 9.569 1.00 0.00 O ATOM 179 OD2 ASP A 14 5.064 -7.938 10.357 1.00 0.00 O ATOM 0 H ASP A 14 5.694 -3.093 12.234 1.00 0.00 H new ATOM 0 HA ASP A 14 7.119 -4.710 10.232 1.00 0.00 H new ATOM 0 HB2 ASP A 14 6.216 -6.088 12.268 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.633 -5.774 11.586 1.00 0.00 H new ATOM 184 N TYR A 15 5.123 -2.621 9.771 1.00 0.00 N ATOM 185 CA TYR A 15 4.205 -1.938 8.878 1.00 0.00 C ATOM 186 C TYR A 15 4.983 -1.269 7.758 1.00 0.00 C ATOM 187 O TYR A 15 5.929 -0.520 8.009 1.00 0.00 O ATOM 188 CB TYR A 15 3.364 -0.919 9.648 1.00 0.00 C ATOM 189 CG TYR A 15 2.555 -1.546 10.759 1.00 0.00 C ATOM 190 CD1 TYR A 15 1.341 -2.166 10.493 1.00 0.00 C ATOM 191 CD2 TYR A 15 3.006 -1.525 12.074 1.00 0.00 C ATOM 192 CE1 TYR A 15 0.607 -2.758 11.501 1.00 0.00 C ATOM 193 CE2 TYR A 15 2.275 -2.113 13.089 1.00 0.00 C ATOM 194 CZ TYR A 15 1.074 -2.725 12.797 1.00 0.00 C ATOM 195 OH TYR A 15 0.343 -3.316 13.801 1.00 0.00 O ATOM 0 H TYR A 15 5.706 -2.003 10.336 1.00 0.00 H new ATOM 0 HA TYR A 15 3.523 -2.667 8.441 1.00 0.00 H new ATOM 0 HB2 TYR A 15 4.020 -0.157 10.068 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.691 -0.413 8.956 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.965 -2.185 9.481 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.943 -1.041 12.306 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.330 -3.245 11.275 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.642 -2.093 14.105 1.00 0.00 H new ATOM 0 HH TYR A 15 0.811 -3.205 14.655 1.00 0.00 H new ATOM 205 N LYS A 16 4.590 -1.561 6.531 1.00 0.00 N ATOM 206 CA LYS A 16 5.328 -1.111 5.362 1.00 0.00 C ATOM 207 C LYS A 16 4.578 0.008 4.645 1.00 0.00 C ATOM 208 O LYS A 16 3.361 0.132 4.789 1.00 0.00 O ATOM 209 CB LYS A 16 5.562 -2.293 4.412 1.00 0.00 C ATOM 210 CG LYS A 16 6.496 -3.358 4.975 1.00 0.00 C ATOM 211 CD LYS A 16 5.734 -4.599 5.412 1.00 0.00 C ATOM 212 CE LYS A 16 6.579 -5.477 6.323 1.00 0.00 C ATOM 213 NZ LYS A 16 5.749 -6.212 7.311 1.00 0.00 N ATOM 0 H LYS A 16 3.758 -2.111 6.317 1.00 0.00 H new ATOM 0 HA LYS A 16 6.291 -0.717 5.686 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.602 -2.753 4.175 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.975 -1.918 3.476 1.00 0.00 H new ATOM 0 HG2 LYS A 16 7.234 -3.631 4.221 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.044 -2.950 5.824 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.822 -4.304 5.932 1.00 0.00 H new ATOM 0 HD3 LYS A 16 5.430 -5.169 4.534 1.00 0.00 H new ATOM 0 HE2 LYS A 16 7.142 -6.190 5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 16 7.307 -4.859 6.849 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 6.367 -6.745 7.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.180 -5.535 7.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 5.118 -6.871 6.812 1.00 0.00 H new ATOM 227 N PRO A 17 5.292 0.831 3.854 1.00 0.00 N ATOM 228 CA PRO A 17 4.692 1.935 3.115 1.00 0.00 C ATOM 229 C PRO A 17 3.998 1.451 1.849 1.00 0.00 C ATOM 230 O PRO A 17 4.649 1.056 0.880 1.00 0.00 O ATOM 231 CB PRO A 17 5.886 2.837 2.751 1.00 0.00 C ATOM 232 CG PRO A 17 7.104 2.181 3.328 1.00 0.00 C ATOM 233 CD PRO A 17 6.735 0.753 3.610 1.00 0.00 C ATOM 0 HA PRO A 17 3.928 2.446 3.701 1.00 0.00 H new ATOM 0 HB2 PRO A 17 5.977 2.943 1.670 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.754 3.839 3.159 1.00 0.00 H new ATOM 0 HG2 PRO A 17 7.939 2.234 2.629 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.420 2.686 4.241 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.968 0.101 2.768 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.270 0.360 4.474 1.00 0.00 H new ATOM 241 N TYR A 18 2.678 1.465 1.866 1.00 0.00 N ATOM 242 CA TYR A 18 1.910 1.018 0.723 1.00 0.00 C ATOM 243 C TYR A 18 1.159 2.182 0.095 1.00 0.00 C ATOM 244 O TYR A 18 0.482 2.950 0.787 1.00 0.00 O ATOM 245 CB TYR A 18 0.932 -0.081 1.140 1.00 0.00 C ATOM 246 CG TYR A 18 1.595 -1.412 1.417 1.00 0.00 C ATOM 247 CD1 TYR A 18 2.159 -2.160 0.389 1.00 0.00 C ATOM 248 CD2 TYR A 18 1.655 -1.924 2.708 1.00 0.00 C ATOM 249 CE1 TYR A 18 2.755 -3.383 0.639 1.00 0.00 C ATOM 250 CE2 TYR A 18 2.247 -3.146 2.963 1.00 0.00 C ATOM 251 CZ TYR A 18 2.799 -3.869 1.929 1.00 0.00 C ATOM 252 OH TYR A 18 3.388 -5.086 2.184 1.00 0.00 O ATOM 0 H TYR A 18 2.118 1.781 2.658 1.00 0.00 H new ATOM 0 HA TYR A 18 2.598 0.612 -0.018 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.397 0.241 2.033 1.00 0.00 H new ATOM 0 HB3 TYR A 18 0.189 -0.212 0.353 1.00 0.00 H new ATOM 0 HD1 TYR A 18 2.131 -1.780 -0.621 1.00 0.00 H new ATOM 0 HD2 TYR A 18 1.232 -1.358 3.525 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.183 -3.954 -0.171 1.00 0.00 H new ATOM 0 HE2 TYR A 18 2.277 -3.533 3.971 1.00 0.00 H new ATOM 0 HH TYR A 18 3.335 -5.280 3.143 1.00 0.00 H new ATOM 262 N CYS A 19 1.289 2.321 -1.216 1.00 0.00 N ATOM 263 CA CYS A 19 0.561 3.346 -1.948 1.00 0.00 C ATOM 264 C CYS A 19 -0.868 2.878 -2.191 1.00 0.00 C ATOM 265 O CYS A 19 -1.227 2.473 -3.294 1.00 0.00 O ATOM 266 CB CYS A 19 1.267 3.658 -3.270 1.00 0.00 C ATOM 267 SG CYS A 19 2.826 4.582 -3.070 1.00 0.00 S ATOM 0 H CYS A 19 1.892 1.736 -1.795 1.00 0.00 H new ATOM 0 HA CYS A 19 0.534 4.262 -1.358 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.474 2.723 -3.790 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.593 4.234 -3.904 1.00 0.00 H new ATOM 272 N CYS A 20 -1.667 2.902 -1.133 1.00 0.00 N ATOM 273 CA CYS A 20 -3.034 2.416 -1.189 1.00 0.00 C ATOM 274 C CYS A 20 -3.963 3.446 -1.807 1.00 0.00 C ATOM 275 O CYS A 20 -4.162 4.531 -1.255 1.00 0.00 O ATOM 276 CB CYS A 20 -3.523 2.060 0.215 1.00 0.00 C ATOM 277 SG CYS A 20 -2.779 0.547 0.898 1.00 0.00 S ATOM 0 H CYS A 20 -1.386 3.257 -0.219 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.045 1.525 -1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.308 2.892 0.885 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.606 1.941 0.192 1.00 0.00 H new ATOM 282 N GLN A 21 -4.514 3.108 -2.961 1.00 0.00 N ATOM 283 CA GLN A 21 -5.527 3.935 -3.586 1.00 0.00 C ATOM 284 C GLN A 21 -6.863 3.692 -2.898 1.00 0.00 C ATOM 285 O GLN A 21 -7.223 2.548 -2.611 1.00 0.00 O ATOM 286 CB GLN A 21 -5.633 3.631 -5.084 1.00 0.00 C ATOM 287 CG GLN A 21 -4.405 4.044 -5.879 1.00 0.00 C ATOM 288 CD GLN A 21 -4.165 5.543 -5.861 1.00 0.00 C ATOM 289 OE1 GLN A 21 -5.094 6.339 -5.699 1.00 0.00 O ATOM 290 NE2 GLN A 21 -2.914 5.940 -6.025 1.00 0.00 N ATOM 0 H GLN A 21 -4.275 2.265 -3.483 1.00 0.00 H new ATOM 0 HA GLN A 21 -5.247 4.983 -3.479 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -5.799 2.562 -5.218 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -6.506 4.143 -5.489 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -3.529 3.536 -5.475 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -4.518 3.712 -6.911 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.173 5.251 -6.156 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.690 6.935 -6.020 1.00 0.00 H new ATOM 299 N SER A 22 -7.583 4.765 -2.615 1.00 0.00 N ATOM 300 CA SER A 22 -8.847 4.671 -1.906 1.00 0.00 C ATOM 301 C SER A 22 -9.967 4.252 -2.853 1.00 0.00 C ATOM 302 O SER A 22 -10.423 5.038 -3.686 1.00 0.00 O ATOM 303 CB SER A 22 -9.159 6.016 -1.251 1.00 0.00 C ATOM 304 OG SER A 22 -7.956 6.696 -0.925 1.00 0.00 O ATOM 0 H SER A 22 -7.311 5.715 -2.867 1.00 0.00 H new ATOM 0 HA SER A 22 -8.770 3.908 -1.131 1.00 0.00 H new ATOM 0 HB2 SER A 22 -9.758 6.627 -1.926 1.00 0.00 H new ATOM 0 HB3 SER A 22 -9.753 5.861 -0.350 1.00 0.00 H new ATOM 0 HG SER A 22 -8.169 7.557 -0.508 1.00 0.00 H new ATOM 310 N MET A 23 -10.387 3.002 -2.730 1.00 0.00 N ATOM 311 CA MET A 23 -11.442 2.459 -3.574 1.00 0.00 C ATOM 312 C MET A 23 -12.803 2.903 -3.058 1.00 0.00 C ATOM 313 O MET A 23 -13.097 2.772 -1.873 1.00 0.00 O ATOM 314 CB MET A 23 -11.372 0.929 -3.616 1.00 0.00 C ATOM 315 CG MET A 23 -9.963 0.374 -3.487 1.00 0.00 C ATOM 316 SD MET A 23 -9.408 -0.464 -4.983 1.00 0.00 S ATOM 317 CE MET A 23 -9.471 -2.172 -4.449 1.00 0.00 C ATOM 0 H MET A 23 -10.011 2.341 -2.050 1.00 0.00 H new ATOM 0 HA MET A 23 -11.301 2.838 -4.586 1.00 0.00 H new ATOM 0 HB2 MET A 23 -11.986 0.525 -2.812 1.00 0.00 H new ATOM 0 HB3 MET A 23 -11.805 0.581 -4.554 1.00 0.00 H new ATOM 0 HG2 MET A 23 -9.276 1.188 -3.255 1.00 0.00 H new ATOM 0 HG3 MET A 23 -9.926 -0.323 -2.650 1.00 0.00 H new ATOM 0 HE1 MET A 23 -9.632 -2.817 -5.312 1.00 0.00 H new ATOM 0 HE2 MET A 23 -8.530 -2.438 -3.968 1.00 0.00 H new ATOM 0 HE3 MET A 23 -10.289 -2.302 -3.741 1.00 0.00 H new ATOM 327 N SER A 24 -13.624 3.436 -3.947 1.00 0.00 N ATOM 328 CA SER A 24 -14.929 3.959 -3.569 1.00 0.00 C ATOM 329 C SER A 24 -15.952 2.838 -3.389 1.00 0.00 C ATOM 330 O SER A 24 -16.785 2.887 -2.486 1.00 0.00 O ATOM 331 CB SER A 24 -15.407 4.948 -4.634 1.00 0.00 C ATOM 332 OG SER A 24 -14.306 5.607 -5.238 1.00 0.00 O ATOM 0 H SER A 24 -13.410 3.519 -4.941 1.00 0.00 H new ATOM 0 HA SER A 24 -14.831 4.469 -2.611 1.00 0.00 H new ATOM 0 HB2 SER A 24 -15.983 4.421 -5.394 1.00 0.00 H new ATOM 0 HB3 SER A 24 -16.073 5.683 -4.182 1.00 0.00 H new ATOM 0 HG SER A 24 -14.632 6.234 -5.917 1.00 0.00 H new ATOM 338 N GLY A 25 -15.884 1.827 -4.246 1.00 0.00 N ATOM 339 CA GLY A 25 -16.836 0.738 -4.184 1.00 0.00 C ATOM 340 C GLY A 25 -16.185 -0.577 -3.813 1.00 0.00 C ATOM 341 O GLY A 25 -16.484 -1.617 -4.402 1.00 0.00 O ATOM 0 H GLY A 25 -15.185 1.743 -4.984 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -17.609 0.976 -3.454 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -17.330 0.636 -5.150 1.00 0.00 H new ATOM 345 N SER A 26 -15.274 -0.536 -2.854 1.00 0.00 N ATOM 346 CA SER A 26 -14.611 -1.741 -2.379 1.00 0.00 C ATOM 347 C SER A 26 -14.197 -1.574 -0.924 1.00 0.00 C ATOM 348 O SER A 26 -13.828 -0.480 -0.500 1.00 0.00 O ATOM 349 CB SER A 26 -13.381 -2.061 -3.239 1.00 0.00 C ATOM 350 OG SER A 26 -13.680 -1.961 -4.624 1.00 0.00 O ATOM 0 H SER A 26 -14.976 0.321 -2.388 1.00 0.00 H new ATOM 0 HA SER A 26 -15.314 -2.570 -2.458 1.00 0.00 H new ATOM 0 HB2 SER A 26 -12.571 -1.375 -2.989 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.028 -3.067 -3.013 1.00 0.00 H new ATOM 0 HG SER A 26 -12.878 -2.169 -5.148 1.00 0.00 H new ATOM 356 N ALA A 27 -14.275 -2.658 -0.161 1.00 0.00 N ATOM 357 CA ALA A 27 -13.873 -2.635 1.241 1.00 0.00 C ATOM 358 C ALA A 27 -12.367 -2.818 1.369 1.00 0.00 C ATOM 359 O ALA A 27 -11.767 -2.448 2.380 1.00 0.00 O ATOM 360 CB ALA A 27 -14.607 -3.715 2.021 1.00 0.00 C ATOM 0 H ALA A 27 -14.612 -3.563 -0.489 1.00 0.00 H new ATOM 0 HA ALA A 27 -14.138 -1.664 1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -14.296 -3.685 3.065 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -15.681 -3.543 1.957 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -14.370 -4.692 1.600 1.00 0.00 H new ATOM 366 N SER A 28 -11.765 -3.393 0.337 1.00 0.00 N ATOM 367 CA SER A 28 -10.333 -3.632 0.311 1.00 0.00 C ATOM 368 C SER A 28 -9.602 -2.452 -0.326 1.00 0.00 C ATOM 369 O SER A 28 -10.230 -1.547 -0.883 1.00 0.00 O ATOM 370 CB SER A 28 -10.054 -4.911 -0.472 1.00 0.00 C ATOM 371 OG SER A 28 -11.239 -5.375 -1.103 1.00 0.00 O ATOM 0 H SER A 28 -12.255 -3.705 -0.501 1.00 0.00 H new ATOM 0 HA SER A 28 -9.970 -3.743 1.333 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.284 -4.725 -1.221 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.667 -5.678 0.199 1.00 0.00 H new ATOM 0 HG SER A 28 -11.439 -4.811 -1.879 1.00 0.00 H new ATOM 377 N LEU A 29 -8.280 -2.464 -0.252 1.00 0.00 N ATOM 378 CA LEU A 29 -7.486 -1.377 -0.798 1.00 0.00 C ATOM 379 C LEU A 29 -6.594 -1.869 -1.932 1.00 0.00 C ATOM 380 O LEU A 29 -6.155 -3.017 -1.935 1.00 0.00 O ATOM 381 CB LEU A 29 -6.636 -0.740 0.303 1.00 0.00 C ATOM 382 CG LEU A 29 -7.419 -0.259 1.528 1.00 0.00 C ATOM 383 CD1 LEU A 29 -6.659 -0.583 2.805 1.00 0.00 C ATOM 384 CD2 LEU A 29 -7.697 1.234 1.424 1.00 0.00 C ATOM 0 H LEU A 29 -7.737 -3.212 0.179 1.00 0.00 H new ATOM 0 HA LEU A 29 -8.167 -0.627 -1.201 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -5.889 -1.464 0.629 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -6.096 0.107 -0.120 1.00 0.00 H new ATOM 0 HG LEU A 29 -8.375 -0.782 1.561 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -7.229 -0.234 3.666 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.513 -1.661 2.878 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -5.689 -0.086 2.787 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -8.254 1.562 2.301 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.753 1.777 1.369 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -8.283 1.433 0.527 1.00 0.00 H new ATOM 396 N GLY A 30 -6.346 -0.995 -2.895 1.00 0.00 N ATOM 397 CA GLY A 30 -5.455 -1.323 -3.988 1.00 0.00 C ATOM 398 C GLY A 30 -4.149 -0.585 -3.848 1.00 0.00 C ATOM 399 O GLY A 30 -4.074 0.613 -4.119 1.00 0.00 O ATOM 0 H GLY A 30 -6.749 -0.059 -2.939 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.272 -2.397 -4.005 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.925 -1.065 -4.937 1.00 0.00 H new ATOM 403 N CYS A 31 -3.123 -1.283 -3.400 1.00 0.00 N ATOM 404 CA CYS A 31 -1.870 -0.634 -3.059 1.00 0.00 C ATOM 405 C CYS A 31 -0.699 -1.207 -3.843 1.00 0.00 C ATOM 406 O CYS A 31 -0.670 -2.392 -4.168 1.00 0.00 O ATOM 407 CB CYS A 31 -1.609 -0.782 -1.561 1.00 0.00 C ATOM 408 SG CYS A 31 -3.124 -0.832 -0.548 1.00 0.00 S ATOM 0 H CYS A 31 -3.131 -2.294 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 31 -1.959 0.420 -3.323 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.039 -1.695 -1.390 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.988 0.049 -1.227 1.00 0.00 H new ATOM 413 N VAL A 32 0.251 -0.339 -4.161 1.00 0.00 N ATOM 414 CA VAL A 32 1.521 -0.754 -4.736 1.00 0.00 C ATOM 415 C VAL A 32 2.597 -0.668 -3.661 1.00 0.00 C ATOM 416 O VAL A 32 2.515 0.190 -2.776 1.00 0.00 O ATOM 417 CB VAL A 32 1.927 0.129 -5.939 1.00 0.00 C ATOM 418 CG1 VAL A 32 2.831 -0.639 -6.888 1.00 0.00 C ATOM 419 CG2 VAL A 32 0.699 0.650 -6.672 1.00 0.00 C ATOM 0 H VAL A 32 0.163 0.668 -4.028 1.00 0.00 H new ATOM 0 HA VAL A 32 1.414 -1.777 -5.098 1.00 0.00 H new ATOM 0 HB VAL A 32 2.481 0.986 -5.556 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.105 0.001 -7.727 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.732 -0.950 -6.360 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.305 -1.519 -7.259 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.012 1.268 -7.513 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.110 -0.191 -7.039 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.094 1.246 -5.989 1.00 0.00 H new ATOM 429 N VAL A 33 3.584 -1.557 -3.715 1.00 0.00 N ATOM 430 CA VAL A 33 4.661 -1.557 -2.731 1.00 0.00 C ATOM 431 C VAL A 33 5.513 -0.300 -2.876 1.00 0.00 C ATOM 432 O VAL A 33 6.070 -0.035 -3.943 1.00 0.00 O ATOM 433 CB VAL A 33 5.555 -2.812 -2.864 1.00 0.00 C ATOM 434 CG1 VAL A 33 6.790 -2.702 -1.982 1.00 0.00 C ATOM 435 CG2 VAL A 33 4.768 -4.064 -2.515 1.00 0.00 C ATOM 0 H VAL A 33 3.660 -2.284 -4.427 1.00 0.00 H new ATOM 0 HA VAL A 33 4.201 -1.572 -1.743 1.00 0.00 H new ATOM 0 HB VAL A 33 5.884 -2.881 -3.901 1.00 0.00 H new ATOM 0 HG11 VAL A 33 7.400 -3.598 -2.096 1.00 0.00 H new ATOM 0 HG12 VAL A 33 7.371 -1.828 -2.277 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.485 -2.601 -0.940 1.00 0.00 H new ATOM 0 HG21 VAL A 33 5.412 -4.938 -2.614 1.00 0.00 H new ATOM 0 HG22 VAL A 33 4.408 -3.993 -1.489 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.919 -4.161 -3.192 1.00 0.00 H new ATOM 445 N GLY A 34 5.588 0.475 -1.803 1.00 0.00 N ATOM 446 CA GLY A 34 6.313 1.721 -1.834 1.00 0.00 C ATOM 447 C GLY A 34 7.812 1.537 -1.727 1.00 0.00 C ATOM 448 O GLY A 34 8.302 0.807 -0.865 1.00 0.00 O ATOM 0 H GLY A 34 5.154 0.257 -0.906 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.082 2.246 -2.761 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.971 2.354 -1.015 1.00 0.00 H new ATOM 452 N VAL A 35 8.534 2.196 -2.618 1.00 0.00 N ATOM 453 CA VAL A 35 9.986 2.194 -2.599 1.00 0.00 C ATOM 454 C VAL A 35 10.479 3.631 -2.699 1.00 0.00 C ATOM 455 O VAL A 35 9.672 4.563 -2.692 1.00 0.00 O ATOM 456 CB VAL A 35 10.597 1.361 -3.755 1.00 0.00 C ATOM 457 CG1 VAL A 35 11.659 0.412 -3.223 1.00 0.00 C ATOM 458 CG2 VAL A 35 9.524 0.589 -4.513 1.00 0.00 C ATOM 0 H VAL A 35 8.129 2.747 -3.375 1.00 0.00 H new ATOM 0 HA VAL A 35 10.305 1.732 -1.665 1.00 0.00 H new ATOM 0 HB VAL A 35 11.064 2.055 -4.454 1.00 0.00 H new ATOM 0 HG11 VAL A 35 12.077 -0.165 -4.048 1.00 0.00 H new ATOM 0 HG12 VAL A 35 12.452 0.986 -2.742 1.00 0.00 H new ATOM 0 HG13 VAL A 35 11.210 -0.266 -2.497 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.987 0.016 -5.316 1.00 0.00 H new ATOM 0 HG22 VAL A 35 9.014 -0.090 -3.830 1.00 0.00 H new ATOM 0 HG23 VAL A 35 8.803 1.288 -4.935 1.00 0.00 H new ATOM 468 N ILE A 36 11.788 3.819 -2.797 1.00 0.00 N ATOM 469 CA ILE A 36 12.349 5.159 -2.903 1.00 0.00 C ATOM 470 C ILE A 36 12.008 5.774 -4.257 1.00 0.00 C ATOM 471 O ILE A 36 12.772 5.663 -5.215 1.00 0.00 O ATOM 472 CB ILE A 36 13.882 5.167 -2.707 1.00 0.00 C ATOM 473 CG1 ILE A 36 14.297 4.130 -1.660 1.00 0.00 C ATOM 474 CG2 ILE A 36 14.350 6.556 -2.292 1.00 0.00 C ATOM 475 CD1 ILE A 36 15.786 3.855 -1.637 1.00 0.00 C ATOM 0 H ILE A 36 12.477 3.067 -2.805 1.00 0.00 H new ATOM 0 HA ILE A 36 11.904 5.753 -2.105 1.00 0.00 H new ATOM 0 HB ILE A 36 14.354 4.905 -3.654 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.984 4.476 -0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 36 13.767 3.198 -1.854 1.00 0.00 H new ATOM 0 HG21 ILE A 36 15.432 6.550 -2.157 1.00 0.00 H new ATOM 0 HG22 ILE A 36 14.085 7.276 -3.067 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.869 6.837 -1.355 1.00 0.00 H new ATOM 0 HD11 ILE A 36 16.007 3.111 -0.872 1.00 0.00 H new ATOM 0 HD12 ILE A 36 16.102 3.479 -2.610 1.00 0.00 H new ATOM 0 HD13 ILE A 36 16.323 4.777 -1.413 1.00 0.00 H new ATOM 487 N GLY A 37 10.845 6.404 -4.329 1.00 0.00 N ATOM 488 CA GLY A 37 10.419 7.042 -5.556 1.00 0.00 C ATOM 489 C GLY A 37 9.443 6.197 -6.352 1.00 0.00 C ATOM 490 O GLY A 37 9.519 6.144 -7.579 1.00 0.00 O ATOM 0 H GLY A 37 10.186 6.485 -3.555 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.954 7.999 -5.320 1.00 0.00 H new ATOM 0 HA3 GLY A 37 11.293 7.255 -6.171 1.00 0.00 H new ATOM 494 N SER A 38 8.517 5.539 -5.662 1.00 0.00 N ATOM 495 CA SER A 38 7.497 4.736 -6.337 1.00 0.00 C ATOM 496 C SER A 38 6.328 5.607 -6.799 1.00 0.00 C ATOM 497 O SER A 38 5.399 5.119 -7.442 1.00 0.00 O ATOM 498 CB SER A 38 6.987 3.642 -5.403 1.00 0.00 C ATOM 499 OG SER A 38 6.986 4.086 -4.055 1.00 0.00 O ATOM 0 H SER A 38 8.449 5.544 -4.644 1.00 0.00 H new ATOM 0 HA SER A 38 7.954 4.279 -7.215 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.978 3.351 -5.695 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.615 2.756 -5.498 1.00 0.00 H new ATOM 0 HG SER A 38 6.655 5.008 -4.014 1.00 0.00 H new ATOM 505 N GLN A 39 6.403 6.899 -6.472 1.00 0.00 N ATOM 506 CA GLN A 39 5.337 7.858 -6.762 1.00 0.00 C ATOM 507 C GLN A 39 4.054 7.486 -6.033 1.00 0.00 C ATOM 508 O GLN A 39 3.267 6.668 -6.504 1.00 0.00 O ATOM 509 CB GLN A 39 5.074 7.972 -8.265 1.00 0.00 C ATOM 510 CG GLN A 39 5.293 9.369 -8.814 1.00 0.00 C ATOM 511 CD GLN A 39 6.740 9.618 -9.177 1.00 0.00 C ATOM 512 OE1 GLN A 39 7.277 8.995 -10.091 1.00 0.00 O ATOM 513 NE2 GLN A 39 7.384 10.522 -8.457 1.00 0.00 N ATOM 0 H GLN A 39 7.207 7.310 -5.997 1.00 0.00 H new ATOM 0 HA GLN A 39 5.674 8.830 -6.403 1.00 0.00 H new ATOM 0 HB2 GLN A 39 5.726 7.276 -8.794 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.048 7.666 -8.470 1.00 0.00 H new ATOM 0 HG2 GLN A 39 4.669 9.513 -9.696 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.974 10.103 -8.074 1.00 0.00 H new ATOM 0 HE21 GLN A 39 6.900 11.016 -7.707 1.00 0.00 H new ATOM 0 HE22 GLN A 39 8.365 10.725 -8.652 1.00 0.00 H new ATOM 522 N CYS A 40 3.853 8.093 -4.881 1.00 0.00 N ATOM 523 CA CYS A 40 2.685 7.812 -4.068 1.00 0.00 C ATOM 524 C CYS A 40 1.685 8.953 -4.166 1.00 0.00 C ATOM 525 O CYS A 40 1.766 9.936 -3.427 1.00 0.00 O ATOM 526 CB CYS A 40 3.090 7.584 -2.610 1.00 0.00 C ATOM 527 SG CYS A 40 2.320 6.121 -1.842 1.00 0.00 S ATOM 0 H CYS A 40 4.486 8.787 -4.484 1.00 0.00 H new ATOM 0 HA CYS A 40 2.214 6.903 -4.443 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.174 7.480 -2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.826 8.467 -2.029 1.00 0.00 H new ATOM 532 N GLY A 41 0.769 8.838 -5.115 1.00 0.00 N ATOM 533 CA GLY A 41 -0.309 9.793 -5.230 1.00 0.00 C ATOM 534 C GLY A 41 -1.577 9.243 -4.623 1.00 0.00 C ATOM 535 O GLY A 41 -2.582 9.068 -5.311 1.00 0.00 O ATOM 0 H GLY A 41 0.755 8.094 -5.812 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -0.034 10.722 -4.730 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -0.477 10.034 -6.280 1.00 0.00 H new ATOM 539 N ALA A 42 -1.519 8.949 -3.333 1.00 0.00 N ATOM 540 CA ALA A 42 -2.626 8.318 -2.638 1.00 0.00 C ATOM 541 C ALA A 42 -2.684 8.776 -1.186 1.00 0.00 C ATOM 542 O ALA A 42 -2.143 9.829 -0.839 1.00 0.00 O ATOM 543 CB ALA A 42 -2.492 6.805 -2.716 1.00 0.00 C ATOM 0 H ALA A 42 -0.709 9.140 -2.744 1.00 0.00 H new ATOM 0 HA ALA A 42 -3.556 8.615 -3.122 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -3.326 6.338 -2.192 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -2.499 6.492 -3.760 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -1.555 6.498 -2.252 1.00 0.00 H new ATOM 549 N SER A 43 -3.331 7.982 -0.344 1.00 0.00 N ATOM 550 CA SER A 43 -3.462 8.310 1.067 1.00 0.00 C ATOM 551 C SER A 43 -2.212 7.909 1.843 1.00 0.00 C ATOM 552 O SER A 43 -1.919 8.484 2.890 1.00 0.00 O ATOM 553 CB SER A 43 -4.693 7.606 1.639 1.00 0.00 C ATOM 554 OG SER A 43 -5.464 7.018 0.600 1.00 0.00 O ATOM 0 H SER A 43 -3.774 7.104 -0.615 1.00 0.00 H new ATOM 0 HA SER A 43 -3.581 9.389 1.166 1.00 0.00 H new ATOM 0 HB2 SER A 43 -4.382 6.838 2.347 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.303 8.321 2.191 1.00 0.00 H new ATOM 0 HG SER A 43 -6.375 7.378 0.625 1.00 0.00 H new ATOM 560 N VAL A 44 -1.471 6.933 1.307 1.00 0.00 N ATOM 561 CA VAL A 44 -0.277 6.392 1.965 1.00 0.00 C ATOM 562 C VAL A 44 -0.646 5.749 3.302 1.00 0.00 C ATOM 563 O VAL A 44 -0.870 6.437 4.297 1.00 0.00 O ATOM 564 CB VAL A 44 0.813 7.466 2.195 1.00 0.00 C ATOM 565 CG1 VAL A 44 2.088 6.831 2.736 1.00 0.00 C ATOM 566 CG2 VAL A 44 1.101 8.226 0.909 1.00 0.00 C ATOM 0 H VAL A 44 -1.681 6.498 0.409 1.00 0.00 H new ATOM 0 HA VAL A 44 0.134 5.640 1.292 1.00 0.00 H new ATOM 0 HB VAL A 44 0.440 8.174 2.935 1.00 0.00 H new ATOM 0 HG11 VAL A 44 2.842 7.603 2.891 1.00 0.00 H new ATOM 0 HG12 VAL A 44 1.875 6.337 3.684 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.461 6.098 2.021 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.870 8.976 1.094 1.00 0.00 H new ATOM 0 HG22 VAL A 44 1.449 7.530 0.145 1.00 0.00 H new ATOM 0 HG23 VAL A 44 0.191 8.717 0.565 1.00 0.00 H new ATOM 576 N LYS A 45 -0.712 4.429 3.324 1.00 0.00 N ATOM 577 CA LYS A 45 -1.156 3.723 4.515 1.00 0.00 C ATOM 578 C LYS A 45 -0.108 2.720 4.975 1.00 0.00 C ATOM 579 O LYS A 45 0.725 2.268 4.184 1.00 0.00 O ATOM 580 CB LYS A 45 -2.488 3.020 4.244 1.00 0.00 C ATOM 581 CG LYS A 45 -3.653 3.984 4.084 1.00 0.00 C ATOM 582 CD LYS A 45 -4.921 3.271 3.645 1.00 0.00 C ATOM 583 CE LYS A 45 -5.530 2.458 4.777 1.00 0.00 C ATOM 584 NZ LYS A 45 -5.807 3.285 5.983 1.00 0.00 N ATOM 0 H LYS A 45 -0.466 3.828 2.538 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.298 4.451 5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -2.396 2.418 3.340 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -2.703 2.334 5.063 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -3.833 4.496 5.029 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -3.394 4.748 3.351 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.647 4.004 3.292 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.697 2.614 2.805 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -6.457 1.999 4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -4.853 1.647 5.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -6.481 2.787 6.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.921 3.450 6.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.213 4.198 5.693 1.00 0.00 H new ATOM 598 N CYS A 46 -0.162 2.373 6.251 1.00 0.00 N ATOM 599 CA CYS A 46 0.793 1.451 6.841 1.00 0.00 C ATOM 600 C CYS A 46 0.091 0.161 7.233 1.00 0.00 C ATOM 601 O CYS A 46 -0.274 -0.045 8.394 1.00 0.00 O ATOM 602 CB CYS A 46 1.454 2.086 8.066 1.00 0.00 C ATOM 603 SG CYS A 46 3.263 2.254 7.937 1.00 0.00 S ATOM 0 H CYS A 46 -0.865 2.721 6.903 1.00 0.00 H new ATOM 0 HA CYS A 46 1.566 1.225 6.107 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.020 3.072 8.229 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.218 1.485 8.944 1.00 0.00 H new ATOM 608 N CYS A 47 -0.100 -0.709 6.257 1.00 0.00 N ATOM 609 CA CYS A 47 -0.830 -1.945 6.476 1.00 0.00 C ATOM 610 C CYS A 47 0.125 -3.115 6.664 1.00 0.00 C ATOM 611 O CYS A 47 1.181 -3.181 6.034 1.00 0.00 O ATOM 612 CB CYS A 47 -1.774 -2.229 5.304 1.00 0.00 C ATOM 613 SG CYS A 47 -2.593 -0.750 4.619 1.00 0.00 S ATOM 0 H CYS A 47 0.241 -0.582 5.304 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.419 -1.827 7.385 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.210 -2.718 4.509 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.538 -2.933 5.632 1.00 0.00 H new ATOM 618 N LYS A 48 -0.245 -4.037 7.535 1.00 0.00 N ATOM 619 CA LYS A 48 0.555 -5.225 7.768 1.00 0.00 C ATOM 620 C LYS A 48 0.054 -6.372 6.897 1.00 0.00 C ATOM 621 O LYS A 48 -0.455 -7.375 7.399 1.00 0.00 O ATOM 622 CB LYS A 48 0.495 -5.609 9.251 1.00 0.00 C ATOM 623 CG LYS A 48 1.688 -6.422 9.726 1.00 0.00 C ATOM 624 CD LYS A 48 1.249 -7.586 10.594 1.00 0.00 C ATOM 625 CE LYS A 48 1.850 -8.891 10.112 1.00 0.00 C ATOM 626 NZ LYS A 48 2.970 -9.340 10.979 1.00 0.00 N ATOM 0 H LYS A 48 -1.097 -3.985 8.094 1.00 0.00 H new ATOM 0 HA LYS A 48 1.592 -5.018 7.502 1.00 0.00 H new ATOM 0 HB2 LYS A 48 0.426 -4.700 9.849 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.416 -6.179 9.432 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.242 -6.796 8.865 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.367 -5.781 10.289 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.548 -7.405 11.627 1.00 0.00 H new ATOM 0 HD3 LYS A 48 0.161 -7.659 10.585 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.078 -9.660 10.090 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.209 -8.770 9.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.342 -10.244 10.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.726 -8.626 10.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.627 -9.464 11.953 1.00 0.00 H new ATOM 640 N ASP A 49 0.169 -6.206 5.586 1.00 0.00 N ATOM 641 CA ASP A 49 -0.284 -7.232 4.656 1.00 0.00 C ATOM 642 C ASP A 49 0.858 -8.163 4.294 1.00 0.00 C ATOM 643 O ASP A 49 1.993 -7.969 4.733 1.00 0.00 O ATOM 644 CB ASP A 49 -0.889 -6.617 3.392 1.00 0.00 C ATOM 645 CG ASP A 49 -2.069 -7.426 2.881 1.00 0.00 C ATOM 646 OD1 ASP A 49 -1.843 -8.511 2.305 1.00 0.00 O ATOM 647 OD2 ASP A 49 -3.223 -6.990 3.074 1.00 0.00 O ATOM 0 H ASP A 49 0.569 -5.378 5.145 1.00 0.00 H new ATOM 0 HA ASP A 49 -1.065 -7.807 5.154 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -1.211 -5.597 3.602 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -0.126 -6.557 2.616 1.00 0.00 H new ATOM 652 N ASP A 50 0.563 -9.160 3.484 1.00 0.00 N ATOM 653 CA ASP A 50 1.520 -10.211 3.192 1.00 0.00 C ATOM 654 C ASP A 50 2.298 -9.927 1.914 1.00 0.00 C ATOM 655 O ASP A 50 1.716 -9.711 0.848 1.00 0.00 O ATOM 656 CB ASP A 50 0.806 -11.555 3.074 1.00 0.00 C ATOM 657 CG ASP A 50 1.780 -12.688 2.865 1.00 0.00 C ATOM 658 OD1 ASP A 50 2.745 -12.801 3.650 1.00 0.00 O ATOM 659 OD2 ASP A 50 1.602 -13.460 1.905 1.00 0.00 O ATOM 0 H ASP A 50 -0.336 -9.265 3.014 1.00 0.00 H new ATOM 0 HA ASP A 50 2.231 -10.246 4.017 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.223 -11.738 3.977 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.103 -11.522 2.242 1.00 0.00 H new ATOM 664 N VAL A 51 3.623 -9.944 2.020 1.00 0.00 N ATOM 665 CA VAL A 51 4.486 -9.705 0.872 1.00 0.00 C ATOM 666 C VAL A 51 4.770 -11.015 0.127 1.00 0.00 C ATOM 667 O VAL A 51 5.297 -11.012 -0.985 1.00 0.00 O ATOM 668 CB VAL A 51 5.814 -9.024 1.295 1.00 0.00 C ATOM 669 CG1 VAL A 51 6.808 -10.033 1.848 1.00 0.00 C ATOM 670 CG2 VAL A 51 6.418 -8.251 0.130 1.00 0.00 C ATOM 0 H VAL A 51 4.122 -10.121 2.892 1.00 0.00 H new ATOM 0 HA VAL A 51 3.961 -9.027 0.199 1.00 0.00 H new ATOM 0 HB VAL A 51 5.584 -8.319 2.094 1.00 0.00 H new ATOM 0 HG11 VAL A 51 7.726 -9.520 2.134 1.00 0.00 H new ATOM 0 HG12 VAL A 51 6.380 -10.524 2.722 1.00 0.00 H new ATOM 0 HG13 VAL A 51 7.032 -10.779 1.085 1.00 0.00 H new ATOM 0 HG21 VAL A 51 7.349 -7.781 0.448 1.00 0.00 H new ATOM 0 HG22 VAL A 51 6.620 -8.935 -0.694 1.00 0.00 H new ATOM 0 HG23 VAL A 51 5.718 -7.483 -0.199 1.00 0.00 H new ATOM 680 N THR A 52 4.383 -12.130 0.743 1.00 0.00 N ATOM 681 CA THR A 52 4.555 -13.449 0.139 1.00 0.00 C ATOM 682 C THR A 52 3.461 -13.712 -0.895 1.00 0.00 C ATOM 683 O THR A 52 3.493 -14.710 -1.619 1.00 0.00 O ATOM 684 CB THR A 52 4.523 -14.549 1.219 1.00 0.00 C ATOM 685 OG1 THR A 52 4.731 -13.965 2.511 1.00 0.00 O ATOM 686 CG2 THR A 52 5.585 -15.604 0.962 1.00 0.00 C ATOM 0 H THR A 52 3.946 -12.146 1.665 1.00 0.00 H new ATOM 0 HA THR A 52 5.525 -13.469 -0.357 1.00 0.00 H new ATOM 0 HB THR A 52 3.546 -15.031 1.183 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.878 -13.920 2.991 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.537 -16.366 1.740 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.411 -16.066 -0.010 1.00 0.00 H new ATOM 0 HG23 THR A 52 6.570 -15.138 0.971 1.00 0.00 H new ATOM 694 N ASN A 53 2.502 -12.799 -0.967 1.00 0.00 N ATOM 695 CA ASN A 53 1.412 -12.914 -1.919 1.00 0.00 C ATOM 696 C ASN A 53 1.881 -12.483 -3.301 1.00 0.00 C ATOM 697 O ASN A 53 2.014 -13.309 -4.205 1.00 0.00 O ATOM 698 CB ASN A 53 0.221 -12.061 -1.472 1.00 0.00 C ATOM 699 CG ASN A 53 -1.114 -12.693 -1.823 1.00 0.00 C ATOM 700 OD1 ASN A 53 -1.178 -13.699 -2.528 1.00 0.00 O ATOM 701 ND2 ASN A 53 -2.191 -12.107 -1.322 1.00 0.00 N ATOM 0 H ASN A 53 2.459 -11.970 -0.375 1.00 0.00 H new ATOM 0 HA ASN A 53 1.093 -13.955 -1.964 1.00 0.00 H new ATOM 0 HB2 ASN A 53 0.274 -11.907 -0.394 1.00 0.00 H new ATOM 0 HB3 ASN A 53 0.287 -11.078 -1.938 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -3.117 -12.489 -1.517 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -2.095 -11.274 -0.742 1.00 0.00 H new ATOM 708 N THR A 54 2.152 -11.196 -3.461 1.00 0.00 N ATOM 709 CA THR A 54 2.654 -10.679 -4.725 1.00 0.00 C ATOM 710 C THR A 54 3.610 -9.514 -4.502 1.00 0.00 C ATOM 711 O THR A 54 4.827 -9.686 -4.523 1.00 0.00 O ATOM 712 CB THR A 54 1.506 -10.216 -5.643 1.00 0.00 C ATOM 713 OG1 THR A 54 0.251 -10.694 -5.145 1.00 0.00 O ATOM 714 CG2 THR A 54 1.720 -10.710 -7.068 1.00 0.00 C ATOM 0 H THR A 54 2.033 -10.492 -2.733 1.00 0.00 H new ATOM 0 HA THR A 54 3.187 -11.497 -5.209 1.00 0.00 H new ATOM 0 HB THR A 54 1.496 -9.126 -5.652 1.00 0.00 H new ATOM 0 HG1 THR A 54 -0.471 -10.393 -5.735 1.00 0.00 H new ATOM 0 HG21 THR A 54 0.897 -10.371 -7.698 1.00 0.00 H new ATOM 0 HG22 THR A 54 2.659 -10.313 -7.453 1.00 0.00 H new ATOM 0 HG23 THR A 54 1.757 -11.799 -7.074 1.00 0.00 H new ATOM 722 N GLY A 55 3.048 -8.327 -4.286 1.00 0.00 N ATOM 723 CA GLY A 55 3.861 -7.134 -4.143 1.00 0.00 C ATOM 724 C GLY A 55 4.498 -6.739 -5.460 1.00 0.00 C ATOM 725 O GLY A 55 5.550 -6.102 -5.489 1.00 0.00 O ATOM 0 H GLY A 55 2.043 -8.172 -4.208 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.245 -6.314 -3.774 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.638 -7.308 -3.399 1.00 0.00 H new ATOM 729 N ASN A 56 3.845 -7.117 -6.552 1.00 0.00 N ATOM 730 CA ASN A 56 4.390 -6.907 -7.886 1.00 0.00 C ATOM 731 C ASN A 56 3.747 -5.694 -8.552 1.00 0.00 C ATOM 732 O ASN A 56 4.134 -4.558 -8.289 1.00 0.00 O ATOM 733 CB ASN A 56 4.175 -8.158 -8.738 1.00 0.00 C ATOM 734 CG ASN A 56 5.275 -8.386 -9.755 1.00 0.00 C ATOM 735 OD1 ASN A 56 6.411 -7.942 -9.581 1.00 0.00 O ATOM 736 ND2 ASN A 56 4.940 -9.090 -10.824 1.00 0.00 N ATOM 0 H ASN A 56 2.933 -7.573 -6.539 1.00 0.00 H new ATOM 0 HA ASN A 56 5.459 -6.716 -7.797 1.00 0.00 H new ATOM 0 HB2 ASN A 56 4.108 -9.028 -8.084 1.00 0.00 H new ATOM 0 HB3 ASN A 56 3.220 -8.076 -9.258 1.00 0.00 H new ATOM 0 HD21 ASN A 56 5.635 -9.284 -11.545 1.00 0.00 H new ATOM 0 HD22 ASN A 56 3.987 -9.438 -10.927 1.00 0.00 H new ATOM 743 N SER A 57 2.758 -5.937 -9.408 1.00 0.00 N ATOM 744 CA SER A 57 2.070 -4.859 -10.103 1.00 0.00 C ATOM 745 C SER A 57 1.035 -4.206 -9.197 1.00 0.00 C ATOM 746 O SER A 57 0.873 -2.986 -9.193 1.00 0.00 O ATOM 747 CB SER A 57 1.390 -5.405 -11.356 1.00 0.00 C ATOM 748 OG SER A 57 1.331 -6.825 -11.316 1.00 0.00 O ATOM 0 H SER A 57 2.417 -6.871 -9.635 1.00 0.00 H new ATOM 0 HA SER A 57 2.805 -4.105 -10.386 1.00 0.00 H new ATOM 0 HB2 SER A 57 0.383 -4.996 -11.437 1.00 0.00 H new ATOM 0 HB3 SER A 57 1.937 -5.083 -12.242 1.00 0.00 H new ATOM 0 HG SER A 57 0.769 -7.108 -10.565 1.00 0.00 H new ATOM 754 N PHE A 58 0.333 -5.033 -8.438 1.00 0.00 N ATOM 755 CA PHE A 58 -0.707 -4.554 -7.548 1.00 0.00 C ATOM 756 C PHE A 58 -0.835 -5.472 -6.343 1.00 0.00 C ATOM 757 O PHE A 58 -0.463 -6.647 -6.402 1.00 0.00 O ATOM 758 CB PHE A 58 -2.044 -4.484 -8.290 1.00 0.00 C ATOM 759 CG PHE A 58 -2.784 -3.194 -8.073 1.00 0.00 C ATOM 760 CD1 PHE A 58 -2.124 -1.982 -8.162 1.00 0.00 C ATOM 761 CD2 PHE A 58 -4.134 -3.201 -7.773 1.00 0.00 C ATOM 762 CE1 PHE A 58 -2.799 -0.793 -7.962 1.00 0.00 C ATOM 763 CE2 PHE A 58 -4.817 -2.017 -7.573 1.00 0.00 C ATOM 764 CZ PHE A 58 -4.148 -0.811 -7.664 1.00 0.00 C ATOM 0 H PHE A 58 0.468 -6.044 -8.423 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.437 -3.556 -7.204 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -1.865 -4.616 -9.357 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.673 -5.313 -7.967 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -1.069 -1.965 -8.391 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -4.659 -4.141 -7.694 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -2.274 0.148 -8.038 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.873 -2.034 -7.346 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.679 0.116 -7.502 1.00 0.00 H new ATOM 774 N LEU A 59 -1.333 -4.924 -5.249 1.00 0.00 N ATOM 775 CA LEU A 59 -1.606 -5.705 -4.058 1.00 0.00 C ATOM 776 C LEU A 59 -2.923 -5.266 -3.440 1.00 0.00 C ATOM 777 O LEU A 59 -3.065 -4.121 -3.004 1.00 0.00 O ATOM 778 CB LEU A 59 -0.472 -5.559 -3.037 1.00 0.00 C ATOM 779 CG LEU A 59 0.335 -6.837 -2.766 1.00 0.00 C ATOM 780 CD1 LEU A 59 1.192 -6.670 -1.523 1.00 0.00 C ATOM 781 CD2 LEU A 59 -0.587 -8.042 -2.619 1.00 0.00 C ATOM 0 H LEU A 59 -1.558 -3.933 -5.162 1.00 0.00 H new ATOM 0 HA LEU A 59 -1.676 -6.754 -4.344 1.00 0.00 H new ATOM 0 HB2 LEU A 59 0.211 -4.785 -3.386 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -0.896 -5.210 -2.095 1.00 0.00 H new ATOM 0 HG LEU A 59 0.990 -7.012 -3.620 1.00 0.00 H new ATOM 0 HD11 LEU A 59 1.757 -7.585 -1.345 1.00 0.00 H new ATOM 0 HD12 LEU A 59 1.882 -5.839 -1.666 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.552 -6.466 -0.664 1.00 0.00 H new ATOM 0 HD21 LEU A 59 0.009 -8.935 -2.428 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.271 -7.877 -1.787 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -1.158 -8.177 -3.537 1.00 0.00 H new ATOM 793 N ILE A 60 -3.895 -6.162 -3.440 1.00 0.00 N ATOM 794 CA ILE A 60 -5.165 -5.897 -2.791 1.00 0.00 C ATOM 795 C ILE A 60 -5.022 -6.161 -1.296 1.00 0.00 C ATOM 796 O ILE A 60 -4.935 -7.309 -0.859 1.00 0.00 O ATOM 797 CB ILE A 60 -6.308 -6.754 -3.393 1.00 0.00 C ATOM 798 CG1 ILE A 60 -6.709 -6.213 -4.770 1.00 0.00 C ATOM 799 CG2 ILE A 60 -7.523 -6.775 -2.471 1.00 0.00 C ATOM 800 CD1 ILE A 60 -5.974 -6.867 -5.924 1.00 0.00 C ATOM 0 H ILE A 60 -3.828 -7.079 -3.882 1.00 0.00 H new ATOM 0 HA ILE A 60 -5.431 -4.853 -2.957 1.00 0.00 H new ATOM 0 HB ILE A 60 -5.941 -7.775 -3.501 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -7.781 -6.355 -4.907 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -6.524 -5.139 -4.796 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -8.309 -7.383 -2.919 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -7.241 -7.198 -1.507 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -7.889 -5.758 -2.328 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -6.312 -6.431 -6.864 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -4.902 -6.703 -5.812 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -6.179 -7.938 -5.926 1.00 0.00 H new ATOM 812 N ILE A 61 -4.960 -5.090 -0.528 1.00 0.00 N ATOM 813 CA ILE A 61 -4.715 -5.190 0.899 1.00 0.00 C ATOM 814 C ILE A 61 -6.015 -5.394 1.666 1.00 0.00 C ATOM 815 O ILE A 61 -7.032 -4.746 1.385 1.00 0.00 O ATOM 816 CB ILE A 61 -3.963 -3.939 1.416 1.00 0.00 C ATOM 817 CG1 ILE A 61 -2.471 -4.062 1.085 1.00 0.00 C ATOM 818 CG2 ILE A 61 -4.163 -3.747 2.915 1.00 0.00 C ATOM 819 CD1 ILE A 61 -1.633 -2.917 1.601 1.00 0.00 C ATOM 0 H ILE A 61 -5.076 -4.136 -0.870 1.00 0.00 H new ATOM 0 HA ILE A 61 -4.085 -6.063 1.070 1.00 0.00 H new ATOM 0 HB ILE A 61 -4.373 -3.061 0.917 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -2.092 -4.994 1.504 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -2.353 -4.127 0.003 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -3.621 -2.860 3.244 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -5.225 -3.623 3.127 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -3.786 -4.620 3.447 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -0.590 -3.077 1.327 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -1.984 -1.983 1.163 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -1.719 -2.864 2.686 1.00 0.00 H new ATOM 831 N ASN A 62 -5.974 -6.306 2.626 1.00 0.00 N ATOM 832 CA ASN A 62 -7.136 -6.609 3.441 1.00 0.00 C ATOM 833 C ASN A 62 -7.295 -5.564 4.541 1.00 0.00 C ATOM 834 O ASN A 62 -6.322 -5.180 5.200 1.00 0.00 O ATOM 835 CB ASN A 62 -7.015 -8.008 4.045 1.00 0.00 C ATOM 836 CG ASN A 62 -8.286 -8.460 4.737 1.00 0.00 C ATOM 837 OD1 ASN A 62 -9.365 -7.910 4.509 1.00 0.00 O ATOM 838 ND2 ASN A 62 -8.170 -9.454 5.602 1.00 0.00 N ATOM 0 H ASN A 62 -5.143 -6.850 2.859 1.00 0.00 H new ATOM 0 HA ASN A 62 -8.022 -6.585 2.807 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -6.763 -8.718 3.258 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -6.193 -8.020 4.761 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -8.991 -9.790 6.106 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -7.260 -9.885 5.765 1.00 0.00 H new ATOM 845 N ALA A 63 -8.526 -5.116 4.744 1.00 0.00 N ATOM 846 CA ALA A 63 -8.815 -4.052 5.699 1.00 0.00 C ATOM 847 C ALA A 63 -8.697 -4.533 7.144 1.00 0.00 C ATOM 848 O ALA A 63 -8.806 -3.744 8.082 1.00 0.00 O ATOM 849 CB ALA A 63 -10.200 -3.488 5.436 1.00 0.00 C ATOM 0 H ALA A 63 -9.347 -5.475 4.257 1.00 0.00 H new ATOM 0 HA ALA A 63 -8.072 -3.267 5.561 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -10.411 -2.694 6.152 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -10.243 -3.085 4.424 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -10.942 -4.280 5.543 1.00 0.00 H new ATOM 855 N ALA A 64 -8.462 -5.825 7.319 1.00 0.00 N ATOM 856 CA ALA A 64 -8.315 -6.400 8.647 1.00 0.00 C ATOM 857 C ALA A 64 -6.915 -6.145 9.200 1.00 0.00 C ATOM 858 O ALA A 64 -6.756 -5.750 10.354 1.00 0.00 O ATOM 859 CB ALA A 64 -8.606 -7.892 8.612 1.00 0.00 C ATOM 0 H ALA A 64 -8.369 -6.496 6.556 1.00 0.00 H new ATOM 0 HA ALA A 64 -9.035 -5.917 9.308 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -8.492 -8.309 9.613 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -9.626 -8.056 8.265 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -7.909 -8.383 7.933 1.00 0.00 H new ATOM 865 N ASN A 65 -5.905 -6.356 8.365 1.00 0.00 N ATOM 866 CA ASN A 65 -4.514 -6.225 8.790 1.00 0.00 C ATOM 867 C ASN A 65 -3.973 -4.829 8.505 1.00 0.00 C ATOM 868 O ASN A 65 -2.874 -4.476 8.934 1.00 0.00 O ATOM 869 CB ASN A 65 -3.643 -7.272 8.093 1.00 0.00 C ATOM 870 CG ASN A 65 -4.016 -7.458 6.640 1.00 0.00 C ATOM 871 OD1 ASN A 65 -4.996 -8.126 6.322 1.00 0.00 O ATOM 872 ND2 ASN A 65 -3.237 -6.868 5.755 1.00 0.00 N ATOM 0 H ASN A 65 -6.022 -6.619 7.387 1.00 0.00 H new ATOM 0 HA ASN A 65 -4.481 -6.389 9.867 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -2.597 -6.974 8.161 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -3.738 -8.225 8.614 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -3.438 -6.957 4.759 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -2.433 -6.323 6.066 1.00 0.00 H new ATOM 879 N CYS A 66 -4.728 -4.040 7.760 1.00 0.00 N ATOM 880 CA CYS A 66 -4.380 -2.641 7.574 1.00 0.00 C ATOM 881 C CYS A 66 -5.017 -1.807 8.678 1.00 0.00 C ATOM 882 O CYS A 66 -6.228 -1.594 8.691 1.00 0.00 O ATOM 883 CB CYS A 66 -4.817 -2.136 6.198 1.00 0.00 C ATOM 884 SG CYS A 66 -4.215 -0.457 5.811 1.00 0.00 S ATOM 0 H CYS A 66 -5.576 -4.339 7.279 1.00 0.00 H new ATOM 0 HA CYS A 66 -3.296 -2.544 7.628 1.00 0.00 H new ATOM 0 HB2 CYS A 66 -4.457 -2.827 5.436 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -5.906 -2.143 6.146 1.00 0.00 H new ATOM 889 N VAL A 67 -4.195 -1.363 9.616 1.00 0.00 N ATOM 890 CA VAL A 67 -4.685 -0.632 10.774 1.00 0.00 C ATOM 891 C VAL A 67 -4.963 0.831 10.438 1.00 0.00 C ATOM 892 O VAL A 67 -6.023 1.358 10.776 1.00 0.00 O ATOM 893 CB VAL A 67 -3.692 -0.719 11.956 1.00 0.00 C ATOM 894 CG1 VAL A 67 -3.903 -2.011 12.731 1.00 0.00 C ATOM 895 CG2 VAL A 67 -2.253 -0.621 11.471 1.00 0.00 C ATOM 0 H VAL A 67 -3.184 -1.496 9.598 1.00 0.00 H new ATOM 0 HA VAL A 67 -5.623 -1.102 11.070 1.00 0.00 H new ATOM 0 HB VAL A 67 -3.883 0.124 12.620 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -3.197 -2.058 13.560 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -4.921 -2.040 13.120 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -3.743 -2.862 12.069 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -1.577 -0.685 12.323 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -2.045 -1.439 10.781 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -2.105 0.331 10.961 1.00 0.00 H new ATOM 905 N ALA A 68 -4.020 1.482 9.765 1.00 0.00 N ATOM 906 CA ALA A 68 -4.175 2.881 9.392 1.00 0.00 C ATOM 907 C ALA A 68 -3.262 3.217 8.225 1.00 0.00 C ATOM 908 O ALA A 68 -3.666 4.029 7.369 1.00 0.00 O ATOM 909 CB ALA A 68 -3.882 3.792 10.579 1.00 0.00 C ATOM 910 OXT ALA A 68 -2.150 2.656 8.167 1.00 0.00 O ATOM 0 H ALA A 68 -3.140 1.061 9.467 1.00 0.00 H new ATOM 0 HA ALA A 68 -5.208 3.044 9.086 1.00 0.00 H new ATOM 0 HB1 ALA A 68 -4.004 4.832 10.278 1.00 0.00 H new ATOM 0 HB2 ALA A 68 -4.573 3.566 11.391 1.00 0.00 H new ATOM 0 HB3 ALA A 68 -2.859 3.630 10.918 1.00 0.00 H new