USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 347 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 43 SER OG : rot 180:sc= 1.06 USER MOD Set 1.2: A 45 LYS NZ :NH3+ 160:sc= 1.26 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0.0964 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0406 USER MOD Single : A 8 ASN : amide:sc= -0.0433 X(o=-0.043,f=-0.34) USER MOD Single : A 9 THR OG1 : rot -170:sc= 0.088 USER MOD Single : A 11 SER OG : rot -11:sc= 0.56 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 2.2 (180deg=2.04) USER MOD Single : A 18 TYR OH : rot 110:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 27:sc= 0.771 USER MOD Single : A 38 SER OG : rot -155:sc= -1.29 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 48 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.0822) USER MOD Single : A 62 ASN : amide:sc= 0.00027 K(o=0.00027,f=-4!) USER MOD Single : A 65 ASN : amide:sc= -1.53 K(o=-1.5,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 14 N ALA A 2 14.089 6.775 2.114 1.00 0.00 N ATOM 15 CA ALA A 2 13.309 7.163 0.949 1.00 0.00 C ATOM 16 C ALA A 2 13.211 6.005 -0.033 1.00 0.00 C ATOM 17 O ALA A 2 13.862 6.001 -1.079 1.00 0.00 O ATOM 18 CB ALA A 2 13.919 8.387 0.283 1.00 0.00 C ATOM 0 HA ALA A 2 12.301 7.421 1.275 1.00 0.00 H new ATOM 0 HB1 ALA A 2 13.323 8.663 -0.587 1.00 0.00 H new ATOM 0 HB2 ALA A 2 13.935 9.216 0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.937 8.160 -0.033 1.00 0.00 H new ATOM 24 N THR A 3 12.406 5.017 0.320 1.00 0.00 N ATOM 25 CA THR A 3 12.221 3.840 -0.510 1.00 0.00 C ATOM 26 C THR A 3 11.495 4.177 -1.807 1.00 0.00 C ATOM 27 O THR A 3 10.370 4.682 -1.786 1.00 0.00 O ATOM 28 CB THR A 3 11.423 2.769 0.249 1.00 0.00 C ATOM 29 OG1 THR A 3 11.332 3.129 1.637 1.00 0.00 O ATOM 30 CG2 THR A 3 12.078 1.401 0.111 1.00 0.00 C ATOM 0 H THR A 3 11.865 5.008 1.185 1.00 0.00 H new ATOM 0 HA THR A 3 13.212 3.458 -0.755 1.00 0.00 H new ATOM 0 HB THR A 3 10.423 2.713 -0.181 1.00 0.00 H new ATOM 0 HG1 THR A 3 10.821 2.446 2.119 1.00 0.00 H new ATOM 0 HG21 THR A 3 11.493 0.661 0.657 1.00 0.00 H new ATOM 0 HG22 THR A 3 12.122 1.123 -0.942 1.00 0.00 H new ATOM 0 HG23 THR A 3 13.088 1.438 0.519 1.00 0.00 H new ATOM 38 N THR A 4 12.149 3.901 -2.926 1.00 0.00 N ATOM 39 CA THR A 4 11.549 4.090 -4.234 1.00 0.00 C ATOM 40 C THR A 4 10.611 2.927 -4.545 1.00 0.00 C ATOM 41 O THR A 4 11.008 1.763 -4.483 1.00 0.00 O ATOM 42 CB THR A 4 12.635 4.198 -5.320 1.00 0.00 C ATOM 43 OG1 THR A 4 13.899 4.507 -4.710 1.00 0.00 O ATOM 44 CG2 THR A 4 12.279 5.273 -6.335 1.00 0.00 C ATOM 0 H THR A 4 13.104 3.542 -2.951 1.00 0.00 H new ATOM 0 HA THR A 4 10.979 5.019 -4.225 1.00 0.00 H new ATOM 0 HB THR A 4 12.702 3.242 -5.839 1.00 0.00 H new ATOM 0 HG1 THR A 4 14.589 4.574 -5.403 1.00 0.00 H new ATOM 0 HG21 THR A 4 13.061 5.331 -7.093 1.00 0.00 H new ATOM 0 HG22 THR A 4 11.330 5.024 -6.811 1.00 0.00 H new ATOM 0 HG23 THR A 4 12.191 6.235 -5.830 1.00 0.00 H new ATOM 52 N ILE A 5 9.364 3.243 -4.860 1.00 0.00 N ATOM 53 CA ILE A 5 8.333 2.224 -4.975 1.00 0.00 C ATOM 54 C ILE A 5 7.978 1.905 -6.424 1.00 0.00 C ATOM 55 O ILE A 5 7.783 2.801 -7.252 1.00 0.00 O ATOM 56 CB ILE A 5 7.053 2.654 -4.223 1.00 0.00 C ATOM 57 CG1 ILE A 5 7.351 2.812 -2.734 1.00 0.00 C ATOM 58 CG2 ILE A 5 5.930 1.649 -4.433 1.00 0.00 C ATOM 59 CD1 ILE A 5 6.951 4.159 -2.185 1.00 0.00 C ATOM 0 H ILE A 5 9.043 4.194 -5.040 1.00 0.00 H new ATOM 0 HA ILE A 5 8.746 1.321 -4.525 1.00 0.00 H new ATOM 0 HB ILE A 5 6.726 3.613 -4.626 1.00 0.00 H new ATOM 0 HG12 ILE A 5 6.828 2.032 -2.181 1.00 0.00 H new ATOM 0 HG13 ILE A 5 8.417 2.661 -2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 5 5.042 1.977 -3.893 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.701 1.576 -5.496 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.241 0.673 -4.061 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.190 4.204 -1.123 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.494 4.943 -2.713 1.00 0.00 H new ATOM 0 HD13 ILE A 5 5.879 4.304 -2.322 1.00 0.00 H new ATOM 71 N GLY A 6 7.919 0.613 -6.711 1.00 0.00 N ATOM 72 CA GLY A 6 7.352 0.133 -7.948 1.00 0.00 C ATOM 73 C GLY A 6 6.236 -0.848 -7.654 1.00 0.00 C ATOM 74 O GLY A 6 6.291 -1.544 -6.643 1.00 0.00 O ATOM 0 H GLY A 6 8.262 -0.122 -6.093 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.969 0.970 -8.532 1.00 0.00 H new ATOM 0 HA3 GLY A 6 8.123 -0.349 -8.549 1.00 0.00 H new ATOM 78 N PRO A 7 5.207 -0.937 -8.505 1.00 0.00 N ATOM 79 CA PRO A 7 4.030 -1.777 -8.241 1.00 0.00 C ATOM 80 C PRO A 7 4.296 -3.275 -8.416 1.00 0.00 C ATOM 81 O PRO A 7 3.473 -3.997 -8.982 1.00 0.00 O ATOM 82 CB PRO A 7 3.022 -1.287 -9.285 1.00 0.00 C ATOM 83 CG PRO A 7 3.862 -0.807 -10.416 1.00 0.00 C ATOM 84 CD PRO A 7 5.100 -0.226 -9.790 1.00 0.00 C ATOM 0 HA PRO A 7 3.695 -1.685 -7.208 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.354 -2.089 -9.599 1.00 0.00 H new ATOM 0 HB3 PRO A 7 2.396 -0.488 -8.888 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.113 -1.625 -11.091 1.00 0.00 H new ATOM 0 HG3 PRO A 7 3.333 -0.058 -11.005 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.979 -0.391 -10.413 1.00 0.00 H new ATOM 0 HD3 PRO A 7 5.009 0.851 -9.646 1.00 0.00 H new ATOM 92 N ASN A 8 5.434 -3.741 -7.918 1.00 0.00 N ATOM 93 CA ASN A 8 5.794 -5.149 -8.032 1.00 0.00 C ATOM 94 C ASN A 8 6.664 -5.580 -6.854 1.00 0.00 C ATOM 95 O ASN A 8 7.457 -6.517 -6.959 1.00 0.00 O ATOM 96 CB ASN A 8 6.522 -5.412 -9.354 1.00 0.00 C ATOM 97 CG ASN A 8 5.573 -5.832 -10.460 1.00 0.00 C ATOM 98 OD1 ASN A 8 4.741 -6.720 -10.277 1.00 0.00 O ATOM 99 ND2 ASN A 8 5.680 -5.190 -11.610 1.00 0.00 N ATOM 0 H ASN A 8 6.123 -3.166 -7.432 1.00 0.00 H new ATOM 0 HA ASN A 8 4.877 -5.737 -8.017 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.055 -4.511 -9.658 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.270 -6.190 -9.205 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.060 -5.425 -12.385 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.383 -4.459 -11.723 1.00 0.00 H new ATOM 106 N THR A 9 6.514 -4.884 -5.734 1.00 0.00 N ATOM 107 CA THR A 9 7.232 -5.228 -4.515 1.00 0.00 C ATOM 108 C THR A 9 6.576 -6.420 -3.819 1.00 0.00 C ATOM 109 O THR A 9 7.215 -7.140 -3.055 1.00 0.00 O ATOM 110 CB THR A 9 7.269 -4.027 -3.555 1.00 0.00 C ATOM 111 OG1 THR A 9 6.751 -2.866 -4.222 1.00 0.00 O ATOM 112 CG2 THR A 9 8.687 -3.757 -3.079 1.00 0.00 C ATOM 0 H THR A 9 5.899 -4.075 -5.646 1.00 0.00 H new ATOM 0 HA THR A 9 8.252 -5.497 -4.790 1.00 0.00 H new ATOM 0 HB THR A 9 6.654 -4.257 -2.685 1.00 0.00 H new ATOM 0 HG1 THR A 9 6.918 -2.072 -3.673 1.00 0.00 H new ATOM 0 HG21 THR A 9 8.687 -2.903 -2.401 1.00 0.00 H new ATOM 0 HG22 THR A 9 9.069 -4.634 -2.557 1.00 0.00 H new ATOM 0 HG23 THR A 9 9.323 -3.539 -3.937 1.00 0.00 H new ATOM 120 N CYS A 10 5.294 -6.617 -4.100 1.00 0.00 N ATOM 121 CA CYS A 10 4.540 -7.743 -3.566 1.00 0.00 C ATOM 122 C CYS A 10 3.513 -8.190 -4.605 1.00 0.00 C ATOM 123 O CYS A 10 2.982 -7.360 -5.348 1.00 0.00 O ATOM 124 CB CYS A 10 3.857 -7.354 -2.251 1.00 0.00 C ATOM 125 SG CYS A 10 4.743 -7.897 -0.751 1.00 0.00 S ATOM 0 H CYS A 10 4.749 -6.001 -4.704 1.00 0.00 H new ATOM 0 HA CYS A 10 5.217 -8.571 -3.354 1.00 0.00 H new ATOM 0 HB2 CYS A 10 3.746 -6.270 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.853 -7.778 -2.238 1.00 0.00 H new ATOM 130 N SER A 11 3.236 -9.492 -4.668 1.00 0.00 N ATOM 131 CA SER A 11 2.427 -10.048 -5.748 1.00 0.00 C ATOM 132 C SER A 11 1.896 -11.431 -5.380 1.00 0.00 C ATOM 133 O SER A 11 1.604 -12.245 -6.252 1.00 0.00 O ATOM 134 CB SER A 11 3.252 -10.143 -7.041 1.00 0.00 C ATOM 135 OG SER A 11 3.687 -8.863 -7.474 1.00 0.00 O ATOM 0 H SER A 11 3.559 -10.178 -3.986 1.00 0.00 H new ATOM 0 HA SER A 11 1.581 -9.380 -5.907 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.117 -10.786 -6.876 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.653 -10.609 -7.823 1.00 0.00 H new ATOM 0 HG SER A 11 3.223 -8.169 -6.961 1.00 0.00 H new ATOM 141 N ILE A 12 1.770 -11.695 -4.085 1.00 0.00 N ATOM 142 CA ILE A 12 1.215 -12.961 -3.632 1.00 0.00 C ATOM 143 C ILE A 12 -0.295 -12.905 -3.773 1.00 0.00 C ATOM 144 O ILE A 12 -0.888 -13.621 -4.577 1.00 0.00 O ATOM 145 CB ILE A 12 1.581 -13.261 -2.162 1.00 0.00 C ATOM 146 CG1 ILE A 12 2.940 -12.653 -1.811 1.00 0.00 C ATOM 147 CG2 ILE A 12 1.585 -14.763 -1.913 1.00 0.00 C ATOM 148 CD1 ILE A 12 2.966 -11.962 -0.465 1.00 0.00 C ATOM 0 H ILE A 12 2.042 -11.056 -3.338 1.00 0.00 H new ATOM 0 HA ILE A 12 1.636 -13.758 -4.244 1.00 0.00 H new ATOM 0 HB ILE A 12 0.828 -12.806 -1.518 1.00 0.00 H new ATOM 0 HG12 ILE A 12 3.694 -13.440 -1.820 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.218 -11.936 -2.583 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.845 -14.959 -0.873 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.595 -15.169 -2.123 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.318 -15.238 -2.565 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.961 -11.555 -0.284 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.236 -11.152 -0.457 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.720 -12.680 0.317 1.00 0.00 H new ATOM 160 N ASP A 13 -0.901 -12.034 -2.996 1.00 0.00 N ATOM 161 CA ASP A 13 -2.294 -11.682 -3.180 1.00 0.00 C ATOM 162 C ASP A 13 -2.361 -10.354 -3.913 1.00 0.00 C ATOM 163 O ASP A 13 -1.441 -10.010 -4.659 1.00 0.00 O ATOM 164 CB ASP A 13 -2.981 -11.567 -1.824 1.00 0.00 C ATOM 165 CG ASP A 13 -4.472 -11.835 -1.894 1.00 0.00 C ATOM 166 OD1 ASP A 13 -5.239 -10.904 -2.222 1.00 0.00 O ATOM 167 OD2 ASP A 13 -4.884 -12.979 -1.616 1.00 0.00 O ATOM 0 H ASP A 13 -0.445 -11.551 -2.222 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.802 -12.452 -3.761 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.523 -12.271 -1.129 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.815 -10.568 -1.422 1.00 0.00 H new ATOM 172 N ASP A 14 -3.413 -9.588 -3.679 1.00 0.00 N ATOM 173 CA ASP A 14 -3.461 -8.211 -4.145 1.00 0.00 C ATOM 174 C ASP A 14 -2.727 -7.331 -3.143 1.00 0.00 C ATOM 175 O ASP A 14 -3.220 -6.291 -2.706 1.00 0.00 O ATOM 176 CB ASP A 14 -4.898 -7.727 -4.327 1.00 0.00 C ATOM 177 CG ASP A 14 -4.968 -6.466 -5.164 1.00 0.00 C ATOM 178 OD1 ASP A 14 -4.168 -6.336 -6.115 1.00 0.00 O ATOM 179 OD2 ASP A 14 -5.823 -5.599 -4.880 1.00 0.00 O ATOM 0 H ASP A 14 -4.243 -9.894 -3.171 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.978 -8.152 -5.120 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.488 -8.511 -4.802 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.344 -7.540 -3.350 1.00 0.00 H new ATOM 184 N TYR A 15 -1.543 -7.791 -2.769 1.00 0.00 N ATOM 185 CA TYR A 15 -0.703 -7.105 -1.811 1.00 0.00 C ATOM 186 C TYR A 15 0.074 -6.007 -2.508 1.00 0.00 C ATOM 187 O TYR A 15 1.244 -6.176 -2.837 1.00 0.00 O ATOM 188 CB TYR A 15 0.264 -8.096 -1.158 1.00 0.00 C ATOM 189 CG TYR A 15 -0.288 -8.788 0.065 1.00 0.00 C ATOM 190 CD1 TYR A 15 -0.863 -8.063 1.099 1.00 0.00 C ATOM 191 CD2 TYR A 15 -0.224 -10.168 0.190 1.00 0.00 C ATOM 192 CE1 TYR A 15 -1.357 -8.692 2.223 1.00 0.00 C ATOM 193 CE2 TYR A 15 -0.718 -10.806 1.310 1.00 0.00 C ATOM 194 CZ TYR A 15 -1.283 -10.062 2.323 1.00 0.00 C ATOM 195 OH TYR A 15 -1.769 -10.692 3.442 1.00 0.00 O ATOM 0 H TYR A 15 -1.139 -8.657 -3.126 1.00 0.00 H new ATOM 0 HA TYR A 15 -1.331 -6.664 -1.037 1.00 0.00 H new ATOM 0 HB2 TYR A 15 0.544 -8.851 -1.893 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.176 -7.567 -0.881 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -0.925 -6.987 1.022 1.00 0.00 H new ATOM 0 HD2 TYR A 15 0.220 -10.753 -0.602 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.799 -8.112 3.020 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -0.662 -11.881 1.392 1.00 0.00 H new ATOM 0 HH TYR A 15 -1.641 -11.660 3.354 1.00 0.00 H new ATOM 205 N LYS A 16 -0.584 -4.896 -2.756 1.00 0.00 N ATOM 206 CA LYS A 16 0.056 -3.779 -3.423 1.00 0.00 C ATOM 207 C LYS A 16 0.903 -2.992 -2.431 1.00 0.00 C ATOM 208 O LYS A 16 0.605 -2.970 -1.235 1.00 0.00 O ATOM 209 CB LYS A 16 -0.996 -2.875 -4.073 1.00 0.00 C ATOM 210 CG LYS A 16 -2.072 -3.645 -4.826 1.00 0.00 C ATOM 211 CD LYS A 16 -2.897 -2.731 -5.716 1.00 0.00 C ATOM 212 CE LYS A 16 -4.143 -2.236 -4.999 1.00 0.00 C ATOM 213 NZ LYS A 16 -5.361 -2.980 -5.413 1.00 0.00 N ATOM 0 H LYS A 16 -1.561 -4.740 -2.507 1.00 0.00 H new ATOM 0 HA LYS A 16 0.709 -4.163 -4.207 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.468 -2.266 -3.302 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.501 -2.190 -4.761 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.607 -4.421 -5.433 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.726 -4.147 -4.113 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.292 -1.879 -6.027 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.184 -3.265 -6.622 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.005 -2.338 -3.923 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.281 -1.174 -5.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.204 -2.504 -5.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.416 -3.005 -6.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.316 -3.952 -5.045 1.00 0.00 H new ATOM 227 N PRO A 17 1.990 -2.368 -2.905 1.00 0.00 N ATOM 228 CA PRO A 17 2.836 -1.521 -2.065 1.00 0.00 C ATOM 229 C PRO A 17 2.057 -0.328 -1.532 1.00 0.00 C ATOM 230 O PRO A 17 1.430 0.407 -2.298 1.00 0.00 O ATOM 231 CB PRO A 17 3.951 -1.061 -3.012 1.00 0.00 C ATOM 232 CG PRO A 17 3.389 -1.245 -4.381 1.00 0.00 C ATOM 233 CD PRO A 17 2.482 -2.437 -4.288 1.00 0.00 C ATOM 0 HA PRO A 17 3.215 -2.047 -1.189 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.219 -0.020 -2.831 1.00 0.00 H new ATOM 0 HB3 PRO A 17 4.856 -1.652 -2.873 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.841 -0.359 -4.702 1.00 0.00 H new ATOM 0 HG3 PRO A 17 4.181 -1.411 -5.111 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.667 -2.382 -5.010 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.016 -3.367 -4.481 1.00 0.00 H new ATOM 241 N TYR A 18 2.079 -0.145 -0.225 1.00 0.00 N ATOM 242 CA TYR A 18 1.309 0.910 0.400 1.00 0.00 C ATOM 243 C TYR A 18 2.172 1.750 1.330 1.00 0.00 C ATOM 244 O TYR A 18 2.902 1.220 2.168 1.00 0.00 O ATOM 245 CB TYR A 18 0.133 0.303 1.165 1.00 0.00 C ATOM 246 CG TYR A 18 -1.121 0.185 0.329 1.00 0.00 C ATOM 247 CD1 TYR A 18 -1.905 1.297 0.059 1.00 0.00 C ATOM 248 CD2 TYR A 18 -1.518 -1.038 -0.198 1.00 0.00 C ATOM 249 CE1 TYR A 18 -3.046 1.195 -0.712 1.00 0.00 C ATOM 250 CE2 TYR A 18 -2.655 -1.146 -0.970 1.00 0.00 C ATOM 251 CZ TYR A 18 -3.417 -0.028 -1.224 1.00 0.00 C ATOM 252 OH TYR A 18 -4.548 -0.134 -1.999 1.00 0.00 O ATOM 0 H TYR A 18 2.623 -0.715 0.423 1.00 0.00 H new ATOM 0 HA TYR A 18 0.930 1.569 -0.381 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.415 -0.685 1.528 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.078 0.916 2.041 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -1.618 2.259 0.458 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -0.926 -1.919 0.001 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.645 2.071 -0.913 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.947 -2.104 -1.374 1.00 0.00 H new ATOM 0 HH TYR A 18 -4.292 -0.314 -2.928 1.00 0.00 H new ATOM 262 N CYS A 19 2.094 3.060 1.156 1.00 0.00 N ATOM 263 CA CYS A 19 2.773 4.002 2.031 1.00 0.00 C ATOM 264 C CYS A 19 1.918 4.250 3.266 1.00 0.00 C ATOM 265 O CYS A 19 1.146 5.208 3.318 1.00 0.00 O ATOM 266 CB CYS A 19 3.029 5.323 1.295 1.00 0.00 C ATOM 267 SG CYS A 19 3.716 5.134 -0.384 1.00 0.00 S ATOM 0 H CYS A 19 1.560 3.499 0.406 1.00 0.00 H new ATOM 0 HA CYS A 19 3.733 3.583 2.332 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.092 5.875 1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 19 3.715 5.928 1.888 1.00 0.00 H new ATOM 272 N CYS A 20 2.042 3.371 4.247 1.00 0.00 N ATOM 273 CA CYS A 20 1.218 3.432 5.442 1.00 0.00 C ATOM 274 C CYS A 20 1.627 4.587 6.338 1.00 0.00 C ATOM 275 O CYS A 20 2.576 4.484 7.115 1.00 0.00 O ATOM 276 CB CYS A 20 1.302 2.113 6.212 1.00 0.00 C ATOM 277 SG CYS A 20 0.235 0.799 5.539 1.00 0.00 S ATOM 0 H CYS A 20 2.711 2.601 4.238 1.00 0.00 H new ATOM 0 HA CYS A 20 0.187 3.598 5.129 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.335 1.766 6.208 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.029 2.292 7.252 1.00 0.00 H new ATOM 282 N GLN A 21 0.918 5.695 6.208 1.00 0.00 N ATOM 283 CA GLN A 21 1.137 6.841 7.071 1.00 0.00 C ATOM 284 C GLN A 21 0.351 6.673 8.361 1.00 0.00 C ATOM 285 O GLN A 21 -0.832 7.006 8.428 1.00 0.00 O ATOM 286 CB GLN A 21 0.720 8.127 6.361 1.00 0.00 C ATOM 287 CG GLN A 21 1.779 8.671 5.419 1.00 0.00 C ATOM 288 CD GLN A 21 1.570 10.135 5.097 1.00 0.00 C ATOM 289 OE1 GLN A 21 2.420 10.975 5.391 1.00 0.00 O ATOM 290 NE2 GLN A 21 0.437 10.450 4.490 1.00 0.00 N ATOM 0 H GLN A 21 0.184 5.825 5.511 1.00 0.00 H new ATOM 0 HA GLN A 21 2.199 6.906 7.309 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -0.195 7.941 5.798 1.00 0.00 H new ATOM 0 HB3 GLN A 21 0.486 8.885 7.108 1.00 0.00 H new ATOM 0 HG2 GLN A 21 2.763 8.538 5.868 1.00 0.00 H new ATOM 0 HG3 GLN A 21 1.770 8.094 4.494 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -0.240 9.722 4.265 1.00 0.00 H new ATOM 0 HE22 GLN A 21 0.241 11.421 4.248 1.00 0.00 H new ATOM 366 N SER A 28 -4.517 2.739 13.239 1.00 0.00 N ATOM 367 CA SER A 28 -4.726 2.624 11.805 1.00 0.00 C ATOM 368 C SER A 28 -3.770 3.535 11.042 1.00 0.00 C ATOM 369 O SER A 28 -3.305 4.555 11.566 1.00 0.00 O ATOM 370 CB SER A 28 -6.176 2.973 11.478 1.00 0.00 C ATOM 371 OG SER A 28 -6.970 2.969 12.657 1.00 0.00 O ATOM 0 HA SER A 28 -4.523 1.598 11.497 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.222 3.954 11.006 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.576 2.255 10.762 1.00 0.00 H new ATOM 0 HG SER A 28 -6.404 3.165 13.433 1.00 0.00 H new ATOM 377 N LEU A 29 -3.471 3.165 9.807 1.00 0.00 N ATOM 378 CA LEU A 29 -2.525 3.914 9.003 1.00 0.00 C ATOM 379 C LEU A 29 -3.162 4.374 7.700 1.00 0.00 C ATOM 380 O LEU A 29 -3.918 3.634 7.071 1.00 0.00 O ATOM 381 CB LEU A 29 -1.285 3.065 8.702 1.00 0.00 C ATOM 382 CG LEU A 29 -1.073 1.865 9.628 1.00 0.00 C ATOM 383 CD1 LEU A 29 -1.360 0.563 8.896 1.00 0.00 C ATOM 384 CD2 LEU A 29 0.343 1.864 10.178 1.00 0.00 C ATOM 0 H LEU A 29 -3.871 2.350 9.342 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.225 4.793 9.573 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -1.353 2.704 7.676 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -0.405 3.705 8.757 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.770 1.949 10.462 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.203 -0.277 9.573 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.393 0.561 8.549 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -0.690 0.471 8.041 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.478 1.004 10.835 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.054 1.806 9.353 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.515 2.781 10.741 1.00 0.00 H new ATOM 396 N GLY A 30 -2.861 5.602 7.306 1.00 0.00 N ATOM 397 CA GLY A 30 -3.306 6.101 6.026 1.00 0.00 C ATOM 398 C GLY A 30 -2.377 5.658 4.917 1.00 0.00 C ATOM 399 O GLY A 30 -1.548 6.433 4.436 1.00 0.00 O ATOM 0 H GLY A 30 -2.313 6.264 7.855 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.316 5.743 5.824 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.353 7.190 6.053 1.00 0.00 H new ATOM 403 N CYS A 31 -2.496 4.398 4.536 1.00 0.00 N ATOM 404 CA CYS A 31 -1.638 3.818 3.523 1.00 0.00 C ATOM 405 C CYS A 31 -2.099 4.209 2.128 1.00 0.00 C ATOM 406 O CYS A 31 -3.060 3.655 1.601 1.00 0.00 O ATOM 407 CB CYS A 31 -1.614 2.294 3.655 1.00 0.00 C ATOM 408 SG CYS A 31 -1.580 1.695 5.375 1.00 0.00 S ATOM 0 H CYS A 31 -3.187 3.753 4.919 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.631 4.206 3.674 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -2.492 1.883 3.156 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.740 1.909 3.130 1.00 0.00 H new ATOM 413 N VAL A 32 -1.425 5.185 1.547 1.00 0.00 N ATOM 414 CA VAL A 32 -1.657 5.542 0.158 1.00 0.00 C ATOM 415 C VAL A 32 -0.889 4.581 -0.736 1.00 0.00 C ATOM 416 O VAL A 32 0.192 4.126 -0.367 1.00 0.00 O ATOM 417 CB VAL A 32 -1.220 6.990 -0.158 1.00 0.00 C ATOM 418 CG1 VAL A 32 -2.145 7.615 -1.191 1.00 0.00 C ATOM 419 CG2 VAL A 32 -1.179 7.836 1.106 1.00 0.00 C ATOM 0 H VAL A 32 -0.712 5.745 2.015 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.729 5.475 -0.027 1.00 0.00 H new ATOM 0 HB VAL A 32 -0.213 6.955 -0.573 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.821 8.634 -1.400 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.114 7.029 -2.109 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -3.164 7.630 -0.805 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.868 8.850 0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.170 7.862 1.559 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.469 7.403 1.811 1.00 0.00 H new ATOM 429 N VAL A 33 -1.450 4.255 -1.892 1.00 0.00 N ATOM 430 CA VAL A 33 -0.797 3.335 -2.815 1.00 0.00 C ATOM 431 C VAL A 33 0.584 3.857 -3.212 1.00 0.00 C ATOM 432 O VAL A 33 0.755 5.049 -3.485 1.00 0.00 O ATOM 433 CB VAL A 33 -1.656 3.090 -4.081 1.00 0.00 C ATOM 434 CG1 VAL A 33 -2.066 4.405 -4.728 1.00 0.00 C ATOM 435 CG2 VAL A 33 -0.918 2.197 -5.074 1.00 0.00 C ATOM 0 H VAL A 33 -2.351 4.611 -2.213 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.681 2.383 -2.297 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.565 2.573 -3.775 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.668 4.203 -5.614 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.650 4.993 -4.019 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.175 4.963 -5.015 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.541 2.039 -5.954 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.015 2.676 -5.371 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.700 1.236 -4.607 1.00 0.00 H new ATOM 445 N GLY A 34 1.566 2.962 -3.203 1.00 0.00 N ATOM 446 CA GLY A 34 2.917 3.324 -3.574 1.00 0.00 C ATOM 447 C GLY A 34 2.983 3.918 -4.961 1.00 0.00 C ATOM 448 O GLY A 34 2.629 3.265 -5.945 1.00 0.00 O ATOM 0 H GLY A 34 1.446 1.983 -2.942 1.00 0.00 H new ATOM 0 HA2 GLY A 34 3.311 4.041 -2.854 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.555 2.441 -3.527 1.00 0.00 H new ATOM 452 N VAL A 35 3.433 5.158 -5.039 1.00 0.00 N ATOM 453 CA VAL A 35 3.493 5.862 -6.301 1.00 0.00 C ATOM 454 C VAL A 35 4.715 5.421 -7.096 1.00 0.00 C ATOM 455 O VAL A 35 5.852 5.574 -6.646 1.00 0.00 O ATOM 456 CB VAL A 35 3.514 7.395 -6.109 1.00 0.00 C ATOM 457 CG1 VAL A 35 2.231 8.007 -6.651 1.00 0.00 C ATOM 458 CG2 VAL A 35 3.710 7.769 -4.643 1.00 0.00 C ATOM 0 H VAL A 35 3.763 5.697 -4.238 1.00 0.00 H new ATOM 0 HA VAL A 35 2.589 5.610 -6.855 1.00 0.00 H new ATOM 0 HB VAL A 35 4.360 7.795 -6.667 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.256 9.088 -6.511 1.00 0.00 H new ATOM 0 HG12 VAL A 35 2.141 7.781 -7.713 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.376 7.592 -6.118 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.720 8.854 -4.543 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.893 7.357 -4.050 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.657 7.363 -4.287 1.00 0.00 H new ATOM 468 N ILE A 36 4.460 4.860 -8.271 1.00 0.00 N ATOM 469 CA ILE A 36 5.511 4.321 -9.125 1.00 0.00 C ATOM 470 C ILE A 36 6.572 5.368 -9.430 1.00 0.00 C ATOM 471 O ILE A 36 6.261 6.461 -9.907 1.00 0.00 O ATOM 472 CB ILE A 36 4.939 3.789 -10.455 1.00 0.00 C ATOM 473 CG1 ILE A 36 3.671 2.970 -10.205 1.00 0.00 C ATOM 474 CG2 ILE A 36 5.980 2.949 -11.178 1.00 0.00 C ATOM 475 CD1 ILE A 36 2.420 3.599 -10.774 1.00 0.00 C ATOM 0 H ILE A 36 3.521 4.766 -8.658 1.00 0.00 H new ATOM 0 HA ILE A 36 5.967 3.498 -8.575 1.00 0.00 H new ATOM 0 HB ILE A 36 4.679 4.640 -11.085 1.00 0.00 H new ATOM 0 HG12 ILE A 36 3.798 1.978 -10.639 1.00 0.00 H new ATOM 0 HG13 ILE A 36 3.543 2.834 -9.131 1.00 0.00 H new ATOM 0 HG21 ILE A 36 5.563 2.580 -12.115 1.00 0.00 H new ATOM 0 HG22 ILE A 36 6.859 3.559 -11.387 1.00 0.00 H new ATOM 0 HG23 ILE A 36 6.266 2.105 -10.551 1.00 0.00 H new ATOM 0 HD11 ILE A 36 1.562 2.962 -10.558 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.268 4.579 -10.322 1.00 0.00 H new ATOM 0 HD13 ILE A 36 2.527 3.710 -11.853 1.00 0.00 H new ATOM 487 N GLY A 37 7.819 5.040 -9.124 1.00 0.00 N ATOM 488 CA GLY A 37 8.918 5.938 -9.416 1.00 0.00 C ATOM 489 C GLY A 37 9.048 7.038 -8.387 1.00 0.00 C ATOM 490 O GLY A 37 9.749 8.026 -8.604 1.00 0.00 O ATOM 0 H GLY A 37 8.090 4.164 -8.677 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.847 5.370 -9.457 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.771 6.380 -10.401 1.00 0.00 H new ATOM 494 N SER A 38 8.371 6.871 -7.264 1.00 0.00 N ATOM 495 CA SER A 38 8.405 7.856 -6.195 1.00 0.00 C ATOM 496 C SER A 38 8.839 7.201 -4.890 1.00 0.00 C ATOM 497 O SER A 38 8.888 5.972 -4.795 1.00 0.00 O ATOM 498 CB SER A 38 7.029 8.500 -6.041 1.00 0.00 C ATOM 499 OG SER A 38 6.332 8.502 -7.280 1.00 0.00 O ATOM 0 H SER A 38 7.788 6.058 -7.068 1.00 0.00 H new ATOM 0 HA SER A 38 9.128 8.632 -6.446 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.450 7.958 -5.294 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.139 9.522 -5.679 1.00 0.00 H new ATOM 0 HG SER A 38 5.673 9.227 -7.283 1.00 0.00 H new ATOM 505 N GLN A 39 9.168 8.016 -3.898 1.00 0.00 N ATOM 506 CA GLN A 39 9.614 7.506 -2.608 1.00 0.00 C ATOM 507 C GLN A 39 8.601 7.827 -1.517 1.00 0.00 C ATOM 508 O GLN A 39 7.940 8.867 -1.556 1.00 0.00 O ATOM 509 CB GLN A 39 10.977 8.098 -2.235 1.00 0.00 C ATOM 510 CG GLN A 39 11.975 8.102 -3.378 1.00 0.00 C ATOM 511 CD GLN A 39 12.827 9.353 -3.399 1.00 0.00 C ATOM 512 OE1 GLN A 39 14.006 9.320 -3.049 1.00 0.00 O ATOM 513 NE2 GLN A 39 12.238 10.463 -3.804 1.00 0.00 N ATOM 0 H GLN A 39 9.135 9.034 -3.961 1.00 0.00 H new ATOM 0 HA GLN A 39 9.707 6.423 -2.693 1.00 0.00 H new ATOM 0 HB2 GLN A 39 10.835 9.120 -1.885 1.00 0.00 H new ATOM 0 HB3 GLN A 39 11.394 7.531 -1.403 1.00 0.00 H new ATOM 0 HG2 GLN A 39 12.621 7.228 -3.295 1.00 0.00 H new ATOM 0 HG3 GLN A 39 11.440 8.015 -4.324 1.00 0.00 H new ATOM 0 HE21 GLN A 39 11.258 10.447 -4.086 1.00 0.00 H new ATOM 0 HE22 GLN A 39 12.763 11.337 -3.835 1.00 0.00 H new ATOM 522 N CYS A 40 8.473 6.924 -0.558 1.00 0.00 N ATOM 523 CA CYS A 40 7.588 7.133 0.580 1.00 0.00 C ATOM 524 C CYS A 40 8.355 6.956 1.881 1.00 0.00 C ATOM 525 O CYS A 40 8.911 5.888 2.141 1.00 0.00 O ATOM 526 CB CYS A 40 6.410 6.158 0.541 1.00 0.00 C ATOM 527 SG CYS A 40 5.036 6.671 -0.539 1.00 0.00 S ATOM 0 H CYS A 40 8.973 6.035 -0.544 1.00 0.00 H new ATOM 0 HA CYS A 40 7.200 8.150 0.525 1.00 0.00 H new ATOM 0 HB2 CYS A 40 6.772 5.185 0.209 1.00 0.00 H new ATOM 0 HB3 CYS A 40 6.029 6.028 1.554 1.00 0.00 H new ATOM 532 N GLY A 41 8.389 8.006 2.690 1.00 0.00 N ATOM 533 CA GLY A 41 9.088 7.945 3.963 1.00 0.00 C ATOM 534 C GLY A 41 8.186 7.489 5.093 1.00 0.00 C ATOM 535 O GLY A 41 7.951 8.228 6.047 1.00 0.00 O ATOM 0 H GLY A 41 7.945 8.902 2.489 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.934 7.263 3.878 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.494 8.928 4.200 1.00 0.00 H new ATOM 539 N ALA A 42 7.673 6.273 4.975 1.00 0.00 N ATOM 540 CA ALA A 42 6.782 5.705 5.977 1.00 0.00 C ATOM 541 C ALA A 42 6.853 4.188 5.921 1.00 0.00 C ATOM 542 O ALA A 42 7.764 3.635 5.308 1.00 0.00 O ATOM 543 CB ALA A 42 5.354 6.187 5.753 1.00 0.00 C ATOM 0 H ALA A 42 7.861 5.655 4.186 1.00 0.00 H new ATOM 0 HA ALA A 42 7.098 6.036 6.966 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.701 5.753 6.510 1.00 0.00 H new ATOM 0 HB2 ALA A 42 5.321 7.274 5.825 1.00 0.00 H new ATOM 0 HB3 ALA A 42 5.017 5.879 4.763 1.00 0.00 H new ATOM 549 N SER A 43 5.911 3.516 6.560 1.00 0.00 N ATOM 550 CA SER A 43 5.850 2.068 6.494 1.00 0.00 C ATOM 551 C SER A 43 5.387 1.616 5.112 1.00 0.00 C ATOM 552 O SER A 43 4.193 1.619 4.813 1.00 0.00 O ATOM 553 CB SER A 43 4.915 1.523 7.575 1.00 0.00 C ATOM 554 OG SER A 43 5.651 0.930 8.634 1.00 0.00 O ATOM 0 H SER A 43 5.182 3.948 7.127 1.00 0.00 H new ATOM 0 HA SER A 43 6.850 1.672 6.670 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.296 2.330 7.966 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.240 0.786 7.139 1.00 0.00 H new ATOM 0 HG SER A 43 5.031 0.591 9.313 1.00 0.00 H new ATOM 560 N VAL A 44 6.339 1.246 4.269 1.00 0.00 N ATOM 561 CA VAL A 44 6.030 0.744 2.940 1.00 0.00 C ATOM 562 C VAL A 44 5.795 -0.761 3.002 1.00 0.00 C ATOM 563 O VAL A 44 6.730 -1.558 2.901 1.00 0.00 O ATOM 564 CB VAL A 44 7.162 1.051 1.932 1.00 0.00 C ATOM 565 CG1 VAL A 44 6.726 0.725 0.511 1.00 0.00 C ATOM 566 CG2 VAL A 44 7.602 2.507 2.035 1.00 0.00 C ATOM 0 H VAL A 44 7.335 1.284 4.483 1.00 0.00 H new ATOM 0 HA VAL A 44 5.128 1.250 2.594 1.00 0.00 H new ATOM 0 HB VAL A 44 8.014 0.418 2.182 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.539 0.949 -0.180 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.473 -0.333 0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.854 1.325 0.251 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.399 2.698 1.316 1.00 0.00 H new ATOM 0 HG22 VAL A 44 6.755 3.159 1.820 1.00 0.00 H new ATOM 0 HG23 VAL A 44 7.967 2.706 3.043 1.00 0.00 H new ATOM 576 N LYS A 45 4.546 -1.143 3.197 1.00 0.00 N ATOM 577 CA LYS A 45 4.193 -2.542 3.363 1.00 0.00 C ATOM 578 C LYS A 45 3.252 -2.988 2.258 1.00 0.00 C ATOM 579 O LYS A 45 2.652 -2.160 1.573 1.00 0.00 O ATOM 580 CB LYS A 45 3.524 -2.769 4.726 1.00 0.00 C ATOM 581 CG LYS A 45 3.985 -1.815 5.819 1.00 0.00 C ATOM 582 CD LYS A 45 4.833 -2.522 6.866 1.00 0.00 C ATOM 583 CE LYS A 45 6.275 -2.041 6.828 1.00 0.00 C ATOM 584 NZ LYS A 45 6.732 -1.537 8.150 1.00 0.00 N ATOM 0 H LYS A 45 3.755 -0.501 3.245 1.00 0.00 H new ATOM 0 HA LYS A 45 5.109 -3.130 3.311 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.445 -2.673 4.608 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.719 -3.792 5.047 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.560 -1.003 5.374 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.116 -1.365 6.299 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.414 -2.344 7.857 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.802 -3.598 6.696 1.00 0.00 H new ATOM 0 HE2 LYS A 45 6.921 -2.859 6.509 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.373 -1.249 6.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.772 -1.540 8.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.384 -0.567 8.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.361 -2.151 8.903 1.00 0.00 H new ATOM 598 N CYS A 46 3.133 -4.291 2.078 1.00 0.00 N ATOM 599 CA CYS A 46 2.150 -4.835 1.160 1.00 0.00 C ATOM 600 C CYS A 46 0.830 -5.024 1.894 1.00 0.00 C ATOM 601 O CYS A 46 0.732 -5.857 2.798 1.00 0.00 O ATOM 602 CB CYS A 46 2.623 -6.169 0.581 1.00 0.00 C ATOM 603 SG CYS A 46 4.432 -6.399 0.589 1.00 0.00 S ATOM 0 H CYS A 46 3.703 -4.990 2.554 1.00 0.00 H new ATOM 0 HA CYS A 46 2.016 -4.137 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.164 -6.979 1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.263 -6.253 -0.445 1.00 0.00 H new ATOM 608 N CYS A 47 -0.174 -4.248 1.522 1.00 0.00 N ATOM 609 CA CYS A 47 -1.457 -4.294 2.207 1.00 0.00 C ATOM 610 C CYS A 47 -2.558 -4.794 1.280 1.00 0.00 C ATOM 611 O CYS A 47 -2.501 -4.597 0.065 1.00 0.00 O ATOM 612 CB CYS A 47 -1.815 -2.911 2.755 1.00 0.00 C ATOM 613 SG CYS A 47 -0.565 -2.223 3.888 1.00 0.00 S ATOM 0 H CYS A 47 -0.127 -3.580 0.752 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.371 -4.994 3.038 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -1.952 -2.224 1.920 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -2.770 -2.973 3.277 1.00 0.00 H new ATOM 618 N LYS A 48 -3.544 -5.462 1.866 1.00 0.00 N ATOM 619 CA LYS A 48 -4.687 -5.974 1.127 1.00 0.00 C ATOM 620 C LYS A 48 -5.628 -4.844 0.734 1.00 0.00 C ATOM 621 O LYS A 48 -6.165 -4.145 1.594 1.00 0.00 O ATOM 622 CB LYS A 48 -5.449 -6.981 1.983 1.00 0.00 C ATOM 623 CG LYS A 48 -4.675 -8.251 2.280 1.00 0.00 C ATOM 624 CD LYS A 48 -5.586 -9.462 2.260 1.00 0.00 C ATOM 625 CE LYS A 48 -6.190 -9.674 0.882 1.00 0.00 C ATOM 626 NZ LYS A 48 -7.670 -9.541 0.894 1.00 0.00 N ATOM 0 H LYS A 48 -3.572 -5.663 2.866 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.317 -6.458 0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.724 -6.507 2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -6.377 -7.244 1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.881 -8.377 1.544 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -4.196 -8.169 3.255 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.023 -10.348 2.553 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.382 -9.333 2.993 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.767 -8.950 0.186 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.918 -10.664 0.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -8.010 -9.354 -0.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -8.095 -10.423 1.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -7.943 -8.753 1.516 1.00 0.00 H new ATOM 640 N ASP A 49 -5.828 -4.664 -0.560 1.00 0.00 N ATOM 641 CA ASP A 49 -6.776 -3.673 -1.042 1.00 0.00 C ATOM 642 C ASP A 49 -8.141 -4.312 -1.261 1.00 0.00 C ATOM 643 O ASP A 49 -8.594 -4.491 -2.392 1.00 0.00 O ATOM 644 CB ASP A 49 -6.278 -3.018 -2.330 1.00 0.00 C ATOM 645 CG ASP A 49 -7.184 -1.895 -2.810 1.00 0.00 C ATOM 646 OD1 ASP A 49 -8.004 -1.390 -2.010 1.00 0.00 O ATOM 647 OD2 ASP A 49 -7.088 -1.520 -3.999 1.00 0.00 O ATOM 0 H ASP A 49 -5.350 -5.188 -1.293 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.871 -2.895 -0.285 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.275 -2.624 -2.167 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.201 -3.775 -3.111 1.00 0.00 H new ATOM 761 N LEU A 59 -6.625 6.278 2.061 1.00 0.00 N ATOM 762 CA LEU A 59 -6.950 4.904 2.402 1.00 0.00 C ATOM 763 C LEU A 59 -6.537 4.586 3.834 1.00 0.00 C ATOM 764 O LEU A 59 -5.379 4.272 4.103 1.00 0.00 O ATOM 765 CB LEU A 59 -6.257 3.940 1.436 1.00 0.00 C ATOM 766 CG LEU A 59 -7.191 3.049 0.615 1.00 0.00 C ATOM 767 CD1 LEU A 59 -6.480 2.543 -0.632 1.00 0.00 C ATOM 768 CD2 LEU A 59 -7.688 1.882 1.455 1.00 0.00 C ATOM 0 HA LEU A 59 -8.030 4.782 2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -5.641 4.521 0.750 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.583 3.302 2.008 1.00 0.00 H new ATOM 0 HG LEU A 59 -8.052 3.642 0.306 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -7.157 1.910 -1.206 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -6.170 3.391 -1.243 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.603 1.965 -0.341 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -8.351 1.258 0.855 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -6.838 1.288 1.792 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -8.231 2.262 2.320 1.00 0.00 H new ATOM 780 N ILE A 60 -7.487 4.681 4.748 1.00 0.00 N ATOM 781 CA ILE A 60 -7.250 4.309 6.131 1.00 0.00 C ATOM 782 C ILE A 60 -7.338 2.797 6.275 1.00 0.00 C ATOM 783 O ILE A 60 -8.427 2.224 6.287 1.00 0.00 O ATOM 784 CB ILE A 60 -8.266 4.973 7.084 1.00 0.00 C ATOM 785 CG1 ILE A 60 -8.459 6.452 6.732 1.00 0.00 C ATOM 786 CG2 ILE A 60 -7.810 4.821 8.528 1.00 0.00 C ATOM 787 CD1 ILE A 60 -9.910 6.839 6.534 1.00 0.00 C ATOM 0 H ILE A 60 -8.432 5.014 4.556 1.00 0.00 H new ATOM 0 HA ILE A 60 -6.254 4.657 6.403 1.00 0.00 H new ATOM 0 HB ILE A 60 -9.226 4.471 6.967 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -8.032 7.065 7.526 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -7.903 6.677 5.822 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -8.535 5.294 9.190 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -7.729 3.762 8.775 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -6.838 5.298 8.655 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -9.974 7.899 6.287 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -10.336 6.251 5.721 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -10.466 6.646 7.451 1.00 0.00 H new ATOM 799 N ILE A 61 -6.186 2.156 6.360 1.00 0.00 N ATOM 800 CA ILE A 61 -6.126 0.710 6.427 1.00 0.00 C ATOM 801 C ILE A 61 -5.935 0.248 7.868 1.00 0.00 C ATOM 802 O ILE A 61 -5.143 0.823 8.623 1.00 0.00 O ATOM 803 CB ILE A 61 -4.997 0.158 5.518 1.00 0.00 C ATOM 804 CG1 ILE A 61 -5.412 0.273 4.046 1.00 0.00 C ATOM 805 CG2 ILE A 61 -4.665 -1.288 5.862 1.00 0.00 C ATOM 806 CD1 ILE A 61 -4.287 0.004 3.070 1.00 0.00 C ATOM 0 H ILE A 61 -5.277 2.618 6.384 1.00 0.00 H new ATOM 0 HA ILE A 61 -7.074 0.314 6.062 1.00 0.00 H new ATOM 0 HB ILE A 61 -4.100 0.754 5.688 1.00 0.00 H new ATOM 0 HG12 ILE A 61 -6.224 -0.428 3.852 1.00 0.00 H new ATOM 0 HG13 ILE A 61 -5.805 1.274 3.866 1.00 0.00 H new ATOM 0 HG21 ILE A 61 -3.870 -1.645 5.207 1.00 0.00 H new ATOM 0 HG22 ILE A 61 -4.335 -1.349 6.899 1.00 0.00 H new ATOM 0 HG23 ILE A 61 -5.552 -1.907 5.727 1.00 0.00 H new ATOM 0 HD11 ILE A 61 -4.658 0.104 2.050 1.00 0.00 H new ATOM 0 HD12 ILE A 61 -3.483 0.721 3.235 1.00 0.00 H new ATOM 0 HD13 ILE A 61 -3.909 -1.007 3.221 1.00 0.00 H new ATOM 818 N ASN A 62 -6.702 -0.767 8.249 1.00 0.00 N ATOM 819 CA ASN A 62 -6.614 -1.357 9.578 1.00 0.00 C ATOM 820 C ASN A 62 -5.245 -1.999 9.782 1.00 0.00 C ATOM 821 O ASN A 62 -4.679 -2.571 8.848 1.00 0.00 O ATOM 822 CB ASN A 62 -7.713 -2.408 9.752 1.00 0.00 C ATOM 823 CG ASN A 62 -8.201 -2.519 11.186 1.00 0.00 C ATOM 824 OD1 ASN A 62 -7.431 -2.355 12.130 1.00 0.00 O ATOM 825 ND2 ASN A 62 -9.485 -2.797 11.359 1.00 0.00 N ATOM 0 H ASN A 62 -7.400 -1.203 7.647 1.00 0.00 H new ATOM 0 HA ASN A 62 -6.747 -0.571 10.322 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -8.554 -2.158 9.105 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -7.337 -3.377 9.425 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -9.866 -2.882 12.301 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -10.092 -2.926 10.550 1.00 0.00 H new ATOM 832 N ALA A 63 -4.728 -1.933 11.003 1.00 0.00 N ATOM 833 CA ALA A 63 -3.395 -2.449 11.303 1.00 0.00 C ATOM 834 C ALA A 63 -3.393 -3.975 11.421 1.00 0.00 C ATOM 835 O ALA A 63 -2.805 -4.541 12.343 1.00 0.00 O ATOM 836 CB ALA A 63 -2.866 -1.808 12.576 1.00 0.00 C ATOM 0 H ALA A 63 -5.212 -1.527 11.804 1.00 0.00 H new ATOM 0 HA ALA A 63 -2.736 -2.189 10.474 1.00 0.00 H new ATOM 0 HB1 ALA A 63 -1.872 -2.198 12.793 1.00 0.00 H new ATOM 0 HB2 ALA A 63 -2.811 -0.727 12.444 1.00 0.00 H new ATOM 0 HB3 ALA A 63 -3.535 -2.039 13.405 1.00 0.00 H new ATOM 842 N ALA A 64 -4.054 -4.630 10.479 1.00 0.00 N ATOM 843 CA ALA A 64 -4.105 -6.083 10.438 1.00 0.00 C ATOM 844 C ALA A 64 -4.342 -6.564 9.010 1.00 0.00 C ATOM 845 O ALA A 64 -4.766 -7.697 8.789 1.00 0.00 O ATOM 846 CB ALA A 64 -5.194 -6.607 11.366 1.00 0.00 C ATOM 0 H ALA A 64 -4.567 -4.173 9.726 1.00 0.00 H new ATOM 0 HA ALA A 64 -3.147 -6.473 10.781 1.00 0.00 H new ATOM 0 HB1 ALA A 64 -5.217 -7.696 11.322 1.00 0.00 H new ATOM 0 HB2 ALA A 64 -4.985 -6.290 12.388 1.00 0.00 H new ATOM 0 HB3 ALA A 64 -6.160 -6.211 11.053 1.00 0.00 H new ATOM 852 N ASN A 65 -4.066 -5.691 8.046 1.00 0.00 N ATOM 853 CA ASN A 65 -4.295 -6.002 6.638 1.00 0.00 C ATOM 854 C ASN A 65 -3.011 -5.859 5.826 1.00 0.00 C ATOM 855 O ASN A 65 -3.043 -5.832 4.594 1.00 0.00 O ATOM 856 CB ASN A 65 -5.370 -5.074 6.064 1.00 0.00 C ATOM 857 CG ASN A 65 -6.437 -5.821 5.290 1.00 0.00 C ATOM 858 OD1 ASN A 65 -6.662 -7.010 5.505 1.00 0.00 O ATOM 859 ND2 ASN A 65 -7.106 -5.122 4.387 1.00 0.00 N ATOM 0 H ASN A 65 -3.683 -4.761 8.214 1.00 0.00 H new ATOM 0 HA ASN A 65 -4.631 -7.037 6.573 1.00 0.00 H new ATOM 0 HB2 ASN A 65 -5.838 -4.521 6.878 1.00 0.00 H new ATOM 0 HB3 ASN A 65 -4.899 -4.341 5.409 1.00 0.00 H new ATOM 0 HD21 ASN A 65 -7.840 -5.569 3.838 1.00 0.00 H new ATOM 0 HD22 ASN A 65 -6.887 -4.137 4.240 1.00 0.00 H new ATOM 866 N CYS A 66 -1.881 -5.772 6.518 1.00 0.00 N ATOM 867 CA CYS A 66 -0.592 -5.585 5.856 1.00 0.00 C ATOM 868 C CYS A 66 0.416 -6.633 6.323 1.00 0.00 C ATOM 869 O CYS A 66 0.419 -7.025 7.491 1.00 0.00 O ATOM 870 CB CYS A 66 -0.044 -4.184 6.141 1.00 0.00 C ATOM 871 SG CYS A 66 -1.191 -2.831 5.720 1.00 0.00 S ATOM 0 H CYS A 66 -1.829 -5.828 7.535 1.00 0.00 H new ATOM 0 HA CYS A 66 -0.746 -5.699 4.783 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.210 -4.114 7.199 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.881 -4.048 5.582 1.00 0.00 H new ATOM 876 N VAL A 67 1.268 -7.087 5.415 1.00 0.00 N ATOM 877 CA VAL A 67 2.297 -8.056 5.768 1.00 0.00 C ATOM 878 C VAL A 67 3.663 -7.391 5.828 1.00 0.00 C ATOM 879 O VAL A 67 3.905 -6.383 5.159 1.00 0.00 O ATOM 880 CB VAL A 67 2.354 -9.241 4.778 1.00 0.00 C ATOM 881 CG1 VAL A 67 1.254 -10.247 5.084 1.00 0.00 C ATOM 882 CG2 VAL A 67 2.259 -8.756 3.339 1.00 0.00 C ATOM 0 H VAL A 67 1.268 -6.803 4.435 1.00 0.00 H new ATOM 0 HA VAL A 67 2.030 -8.447 6.750 1.00 0.00 H new ATOM 0 HB VAL A 67 3.316 -9.738 4.900 1.00 0.00 H new ATOM 0 HG11 VAL A 67 1.310 -11.074 4.376 1.00 0.00 H new ATOM 0 HG12 VAL A 67 1.380 -10.627 6.098 1.00 0.00 H new ATOM 0 HG13 VAL A 67 0.282 -9.761 4.997 1.00 0.00 H new ATOM 0 HG21 VAL A 67 2.302 -9.610 2.664 1.00 0.00 H new ATOM 0 HG22 VAL A 67 1.317 -8.226 3.195 1.00 0.00 H new ATOM 0 HG23 VAL A 67 3.090 -8.083 3.126 1.00 0.00 H new