USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 465 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 14 TYR OH : rot 180:sc= 0.156 USER MOD Set 1.2: A 24 HIS : no HD1:sc= -5.47! C(o=-5.3!,f=-22!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot -17:sc= 0.286 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0768 USER MOD Single : A 13 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0163) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -2.73! C(o=-2.7!,f=-7.7!) USER MOD Single : A 26 ASN : amide:sc= -3.27! C(o=-3.3!,f=-3.8!) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0179 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -1.72 X(o=-1.7,f=-1.9!) USER MOD Single : A 34 GLN : amide:sc= -2.49! C(o=-2.5!,f=-8!) USER MOD Single : A 37 SER OG : rot 180:sc= -0.237 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 147:sc= 0.0755 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -170:sc= -0.263 USER MOD Single : A 57 THR OG1 : rot 49:sc= 0.0251 USER MOD Single : A 58 TYR OH : rot 58:sc= 0.828 USER MOD Single : A 62 ASN : amide:sc= -0.0766 X(o=-0.077,f=-0.37) USER MOD Single : A 63 LYS NZ :NH3+ -118:sc= -0.0914 (180deg=-2.4!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.135 8.488 9.624 1.00 0.00 N ATOM 2 CA LYS A 1 0.289 8.486 8.397 1.00 0.00 C ATOM 3 C LYS A 1 0.671 7.294 7.518 1.00 0.00 C ATOM 4 O LYS A 1 1.307 7.446 6.494 1.00 0.00 O ATOM 5 CB LYS A 1 0.516 9.782 7.621 1.00 0.00 C ATOM 6 CG LYS A 1 -0.794 10.221 6.963 1.00 0.00 C ATOM 7 CD LYS A 1 -1.387 9.050 6.171 1.00 0.00 C ATOM 8 CE LYS A 1 -2.173 9.588 4.973 1.00 0.00 C ATOM 9 NZ LYS A 1 -3.566 9.055 5.011 1.00 0.00 N ATOM 0 H1 LYS A 1 0.876 9.298 10.223 1.00 0.00 H new ATOM 0 H2 LYS A 1 0.983 7.605 10.152 1.00 0.00 H new ATOM 0 H3 LYS A 1 2.137 8.562 9.355 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.761 8.409 8.679 1.00 0.00 H new ATOM 0 HB2 LYS A 1 0.877 10.561 8.292 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.284 9.634 6.862 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -1.501 10.555 7.723 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -0.615 11.068 6.301 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -0.591 8.388 5.829 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -2.041 8.458 6.812 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.189 10.678 4.995 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -1.685 9.295 4.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.100 9.421 4.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.541 8.016 4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.029 9.356 5.892 1.00 0.00 H new ATOM 25 N GLU A 2 0.290 6.110 7.910 1.00 0.00 N ATOM 26 CA GLU A 2 0.632 4.906 7.096 1.00 0.00 C ATOM 27 C GLU A 2 -0.658 4.271 6.574 1.00 0.00 C ATOM 28 O GLU A 2 -1.742 4.755 6.828 1.00 0.00 O ATOM 29 CB GLU A 2 1.379 3.891 7.968 1.00 0.00 C ATOM 30 CG GLU A 2 2.300 4.622 8.945 1.00 0.00 C ATOM 31 CD GLU A 2 1.868 4.305 10.375 1.00 0.00 C ATOM 32 OE1 GLU A 2 1.980 3.154 10.764 1.00 0.00 O ATOM 33 OE2 GLU A 2 1.429 5.216 11.056 1.00 0.00 O ATOM 0 H GLU A 2 -0.244 5.922 8.759 1.00 0.00 H new ATOM 0 HA GLU A 2 1.265 5.200 6.259 1.00 0.00 H new ATOM 0 HB2 GLU A 2 0.666 3.276 8.518 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.962 3.218 7.339 1.00 0.00 H new ATOM 0 HG2 GLU A 2 3.334 4.315 8.788 1.00 0.00 H new ATOM 0 HG3 GLU A 2 2.257 5.697 8.769 1.00 0.00 H new ATOM 40 N GLY A 3 -0.556 3.190 5.849 1.00 0.00 N ATOM 41 CA GLY A 3 -1.787 2.534 5.320 1.00 0.00 C ATOM 42 C GLY A 3 -1.406 1.392 4.376 1.00 0.00 C ATOM 43 O GLY A 3 -0.246 1.074 4.205 1.00 0.00 O ATOM 0 H GLY A 3 0.322 2.734 5.601 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -2.388 2.150 6.145 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -2.400 3.264 4.792 1.00 0.00 H new ATOM 47 N TYR A 4 -2.378 0.770 3.766 1.00 0.00 N ATOM 48 CA TYR A 4 -2.084 -0.357 2.832 1.00 0.00 C ATOM 49 C TYR A 4 -2.390 0.078 1.396 1.00 0.00 C ATOM 50 O TYR A 4 -3.522 0.364 1.059 1.00 0.00 O ATOM 51 CB TYR A 4 -2.972 -1.555 3.186 1.00 0.00 C ATOM 52 CG TYR A 4 -2.520 -2.168 4.491 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.232 -2.701 4.609 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.397 -2.211 5.581 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.820 -3.276 5.818 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.986 -2.784 6.791 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.697 -3.317 6.908 1.00 0.00 C ATOM 58 OH TYR A 4 -1.292 -3.883 8.100 1.00 0.00 O ATOM 0 H TYR A 4 -3.367 0.994 3.874 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.033 -0.634 2.919 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.011 -1.236 3.266 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.927 -2.299 2.391 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.555 -2.669 3.768 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.392 -1.802 5.489 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.174 -3.688 5.909 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.662 -2.815 7.632 1.00 0.00 H new ATOM 0 HH TYR A 4 -0.499 -4.438 7.946 1.00 0.00 H new ATOM 68 N LEU A 5 -1.396 0.121 0.541 1.00 0.00 N ATOM 69 CA LEU A 5 -1.655 0.528 -0.873 1.00 0.00 C ATOM 70 C LEU A 5 -2.923 -0.187 -1.360 1.00 0.00 C ATOM 71 O LEU A 5 -3.114 -1.357 -1.109 1.00 0.00 O ATOM 72 CB LEU A 5 -0.454 0.131 -1.747 1.00 0.00 C ATOM 73 CG LEU A 5 0.755 1.006 -1.380 1.00 0.00 C ATOM 74 CD1 LEU A 5 2.042 0.183 -1.475 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.843 2.189 -2.346 1.00 0.00 C ATOM 0 H LEU A 5 -0.426 -0.106 0.760 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.794 1.607 -0.939 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -0.214 -0.922 -1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.700 0.255 -2.801 1.00 0.00 H new ATOM 0 HG LEU A 5 0.633 1.371 -0.360 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.895 0.810 -1.214 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.986 -0.660 -0.786 1.00 0.00 H new ATOM 0 HD13 LEU A 5 2.163 -0.188 -2.493 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.701 2.809 -2.085 1.00 0.00 H new ATOM 0 HD22 LEU A 5 0.959 1.819 -3.365 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.068 2.783 -2.278 1.00 0.00 H new ATOM 87 N VAL A 6 -3.811 0.507 -2.022 1.00 0.00 N ATOM 88 CA VAL A 6 -5.073 -0.158 -2.475 1.00 0.00 C ATOM 89 C VAL A 6 -5.285 0.050 -3.981 1.00 0.00 C ATOM 90 O VAL A 6 -4.816 1.009 -4.564 1.00 0.00 O ATOM 91 CB VAL A 6 -6.248 0.438 -1.697 1.00 0.00 C ATOM 92 CG1 VAL A 6 -6.125 1.962 -1.682 1.00 0.00 C ATOM 93 CG2 VAL A 6 -7.571 0.041 -2.359 1.00 0.00 C ATOM 0 H VAL A 6 -3.722 1.493 -2.267 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.004 -1.229 -2.287 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.231 0.056 -0.676 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.961 2.389 -1.128 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -5.189 2.247 -1.202 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.137 2.338 -2.705 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.402 0.470 -1.798 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.592 0.415 -3.382 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.662 -1.045 -2.368 1.00 0.00 H new ATOM 103 N LYS A 7 -5.995 -0.853 -4.612 1.00 0.00 N ATOM 104 CA LYS A 7 -6.250 -0.729 -6.074 1.00 0.00 C ATOM 105 C LYS A 7 -6.574 0.723 -6.415 1.00 0.00 C ATOM 106 O LYS A 7 -7.687 1.185 -6.214 1.00 0.00 O ATOM 107 CB LYS A 7 -7.427 -1.622 -6.459 1.00 0.00 C ATOM 108 CG LYS A 7 -6.920 -2.791 -7.300 1.00 0.00 C ATOM 109 CD LYS A 7 -7.048 -4.087 -6.498 1.00 0.00 C ATOM 110 CE LYS A 7 -7.522 -5.210 -7.421 1.00 0.00 C ATOM 111 NZ LYS A 7 -8.802 -5.770 -6.904 1.00 0.00 N ATOM 0 H LYS A 7 -6.410 -1.674 -4.171 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.363 -1.038 -6.627 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.925 -1.993 -5.563 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.165 -1.049 -7.020 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.493 -2.864 -8.224 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.880 -2.626 -7.582 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -6.088 -4.348 -6.052 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.754 -3.952 -5.678 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.661 -4.829 -8.433 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.766 -5.993 -7.477 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.125 -6.534 -7.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.654 -6.148 -5.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.522 -5.020 -6.873 1.00 0.00 H new ATOM 125 N LYS A 8 -5.603 1.440 -6.928 1.00 0.00 N ATOM 126 CA LYS A 8 -5.813 2.875 -7.293 1.00 0.00 C ATOM 127 C LYS A 8 -7.217 3.062 -7.887 1.00 0.00 C ATOM 128 O LYS A 8 -7.968 3.916 -7.461 1.00 0.00 O ATOM 129 CB LYS A 8 -4.700 3.296 -8.300 1.00 0.00 C ATOM 130 CG LYS A 8 -5.265 4.097 -9.493 1.00 0.00 C ATOM 131 CD LYS A 8 -5.526 5.541 -9.066 1.00 0.00 C ATOM 132 CE LYS A 8 -6.457 6.210 -10.081 1.00 0.00 C ATOM 133 NZ LYS A 8 -5.651 6.764 -11.207 1.00 0.00 N ATOM 0 H LYS A 8 -4.664 1.087 -7.111 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.746 3.511 -6.410 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.953 3.897 -7.782 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.192 2.406 -8.670 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.561 4.075 -10.325 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.189 3.639 -9.846 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.976 5.563 -8.073 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.586 6.089 -9.002 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -7.180 5.487 -10.459 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.024 7.007 -9.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.284 7.218 -11.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.978 7.466 -10.839 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.129 5.994 -11.672 1.00 0.00 H new ATOM 147 N SER A 9 -7.575 2.279 -8.868 1.00 0.00 N ATOM 148 CA SER A 9 -8.928 2.431 -9.478 1.00 0.00 C ATOM 149 C SER A 9 -9.983 2.513 -8.373 1.00 0.00 C ATOM 150 O SER A 9 -10.508 3.569 -8.080 1.00 0.00 O ATOM 151 CB SER A 9 -9.228 1.233 -10.377 1.00 0.00 C ATOM 152 OG SER A 9 -8.335 0.173 -10.059 1.00 0.00 O ATOM 0 H SER A 9 -6.994 1.545 -9.272 1.00 0.00 H new ATOM 0 HA SER A 9 -8.951 3.344 -10.073 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.260 0.909 -10.239 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.120 1.513 -11.425 1.00 0.00 H new ATOM 0 HG SER A 9 -8.525 -0.598 -10.633 1.00 0.00 H new ATOM 158 N ASP A 10 -10.297 1.403 -7.762 1.00 0.00 N ATOM 159 CA ASP A 10 -11.321 1.399 -6.675 1.00 0.00 C ATOM 160 C ASP A 10 -11.714 -0.044 -6.371 1.00 0.00 C ATOM 161 O ASP A 10 -12.843 -0.444 -6.579 1.00 0.00 O ATOM 162 CB ASP A 10 -12.567 2.167 -7.131 1.00 0.00 C ATOM 163 CG ASP A 10 -13.004 1.660 -8.508 1.00 0.00 C ATOM 164 OD1 ASP A 10 -12.155 1.561 -9.378 1.00 0.00 O ATOM 165 OD2 ASP A 10 -14.181 1.379 -8.667 1.00 0.00 O ATOM 0 H ASP A 10 -9.886 0.493 -7.970 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.907 1.875 -5.786 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.373 2.034 -6.410 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.353 3.235 -7.176 1.00 0.00 H new ATOM 170 N GLY A 11 -10.797 -0.841 -5.894 1.00 0.00 N ATOM 171 CA GLY A 11 -11.147 -2.260 -5.604 1.00 0.00 C ATOM 172 C GLY A 11 -10.995 -2.556 -4.114 1.00 0.00 C ATOM 173 O GLY A 11 -11.820 -2.177 -3.307 1.00 0.00 O ATOM 0 H GLY A 11 -9.833 -0.576 -5.695 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -12.172 -2.459 -5.917 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -10.503 -2.924 -6.180 1.00 0.00 H new ATOM 177 N CYS A 12 -9.954 -3.245 -3.747 1.00 0.00 N ATOM 178 CA CYS A 12 -9.751 -3.587 -2.311 1.00 0.00 C ATOM 179 C CYS A 12 -8.296 -3.330 -1.921 1.00 0.00 C ATOM 180 O CYS A 12 -7.464 -3.029 -2.753 1.00 0.00 O ATOM 181 CB CYS A 12 -10.067 -5.068 -2.096 1.00 0.00 C ATOM 182 SG CYS A 12 -11.673 -5.246 -1.279 1.00 0.00 S ATOM 0 H CYS A 12 -9.232 -3.588 -4.380 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.409 -2.971 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.077 -5.589 -3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.288 -5.530 -1.490 1.00 0.00 H new ATOM 187 N LYS A 13 -7.982 -3.456 -0.660 1.00 0.00 N ATOM 188 CA LYS A 13 -6.579 -3.230 -0.215 1.00 0.00 C ATOM 189 C LYS A 13 -5.646 -4.141 -1.017 1.00 0.00 C ATOM 190 O LYS A 13 -6.045 -4.744 -1.993 1.00 0.00 O ATOM 191 CB LYS A 13 -6.460 -3.553 1.282 1.00 0.00 C ATOM 192 CG LYS A 13 -6.780 -5.034 1.523 1.00 0.00 C ATOM 193 CD LYS A 13 -8.044 -5.155 2.381 1.00 0.00 C ATOM 194 CE LYS A 13 -8.910 -6.309 1.865 1.00 0.00 C ATOM 195 NZ LYS A 13 -8.234 -7.608 2.150 1.00 0.00 N ATOM 0 H LYS A 13 -8.637 -3.706 0.081 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.301 -2.189 -0.380 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.453 -3.328 1.633 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.144 -2.926 1.854 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.925 -5.545 0.571 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -5.942 -5.521 2.022 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.773 -5.328 3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.607 -4.222 2.349 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.889 -6.284 2.343 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.076 -6.201 0.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.860 -8.392 1.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.349 -7.665 1.607 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.021 -7.673 3.166 1.00 0.00 H new ATOM 209 N TYR A 14 -4.405 -4.239 -0.625 1.00 0.00 N ATOM 210 CA TYR A 14 -3.457 -5.095 -1.366 1.00 0.00 C ATOM 211 C TYR A 14 -3.111 -6.320 -0.512 1.00 0.00 C ATOM 212 O TYR A 14 -2.851 -6.210 0.670 1.00 0.00 O ATOM 213 CB TYR A 14 -2.197 -4.286 -1.632 1.00 0.00 C ATOM 214 CG TYR A 14 -1.634 -4.629 -2.991 1.00 0.00 C ATOM 215 CD1 TYR A 14 -0.793 -5.733 -3.146 1.00 0.00 C ATOM 216 CD2 TYR A 14 -1.955 -3.829 -4.097 1.00 0.00 C ATOM 217 CE1 TYR A 14 -0.270 -6.045 -4.410 1.00 0.00 C ATOM 218 CE2 TYR A 14 -1.431 -4.137 -5.359 1.00 0.00 C ATOM 219 CZ TYR A 14 -0.588 -5.245 -5.516 1.00 0.00 C ATOM 220 OH TYR A 14 -0.070 -5.548 -6.760 1.00 0.00 O ATOM 0 H TYR A 14 -4.012 -3.757 0.183 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.896 -5.428 -2.307 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.423 -3.221 -1.582 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.455 -4.491 -0.861 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -0.545 -6.347 -2.293 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.606 -2.976 -3.976 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.377 -6.901 -4.531 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.677 -3.520 -6.211 1.00 0.00 H new ATOM 0 HH TYR A 14 -0.390 -4.894 -7.416 1.00 0.00 H new ATOM 230 N ASP A 15 -3.109 -7.485 -1.098 1.00 0.00 N ATOM 231 CA ASP A 15 -2.782 -8.708 -0.315 1.00 0.00 C ATOM 232 C ASP A 15 -1.296 -9.036 -0.488 1.00 0.00 C ATOM 233 O ASP A 15 -0.617 -8.475 -1.326 1.00 0.00 O ATOM 234 CB ASP A 15 -3.666 -9.874 -0.806 1.00 0.00 C ATOM 235 CG ASP A 15 -2.912 -11.212 -0.735 1.00 0.00 C ATOM 236 OD1 ASP A 15 -2.817 -11.762 0.350 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.448 -11.662 -1.771 1.00 0.00 O ATOM 0 H ASP A 15 -3.319 -7.642 -2.084 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.979 -8.544 0.744 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.569 -9.930 -0.198 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.983 -9.686 -1.832 1.00 0.00 H new ATOM 242 N CYS A 16 -0.793 -9.942 0.300 1.00 0.00 N ATOM 243 CA CYS A 16 0.646 -10.315 0.187 1.00 0.00 C ATOM 244 C CYS A 16 0.914 -11.537 1.086 1.00 0.00 C ATOM 245 O CYS A 16 0.446 -11.608 2.205 1.00 0.00 O ATOM 246 CB CYS A 16 1.512 -9.085 0.579 1.00 0.00 C ATOM 247 SG CYS A 16 2.634 -9.418 1.984 1.00 0.00 S ATOM 0 H CYS A 16 -1.315 -10.442 1.019 1.00 0.00 H new ATOM 0 HA CYS A 16 0.908 -10.593 -0.834 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.101 -8.773 -0.283 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.856 -8.253 0.835 1.00 0.00 H new ATOM 252 N PHE A 17 1.641 -12.505 0.592 1.00 0.00 N ATOM 253 CA PHE A 17 1.916 -13.728 1.407 1.00 0.00 C ATOM 254 C PHE A 17 3.396 -13.778 1.794 1.00 0.00 C ATOM 255 O PHE A 17 3.759 -14.300 2.829 1.00 0.00 O ATOM 256 CB PHE A 17 1.572 -14.969 0.578 1.00 0.00 C ATOM 257 CG PHE A 17 1.517 -16.184 1.474 1.00 0.00 C ATOM 258 CD1 PHE A 17 0.536 -16.277 2.469 1.00 0.00 C ATOM 259 CD2 PHE A 17 2.446 -17.218 1.308 1.00 0.00 C ATOM 260 CE1 PHE A 17 0.484 -17.407 3.297 1.00 0.00 C ATOM 261 CE2 PHE A 17 2.395 -18.347 2.136 1.00 0.00 C ATOM 262 CZ PHE A 17 1.414 -18.442 3.130 1.00 0.00 C ATOM 0 H PHE A 17 2.056 -12.503 -0.340 1.00 0.00 H new ATOM 0 HA PHE A 17 1.310 -13.701 2.312 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.613 -14.830 0.079 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.319 -15.115 -0.202 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.180 -15.479 2.598 1.00 0.00 H new ATOM 0 HD2 PHE A 17 3.203 -17.145 0.541 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.273 -17.480 4.064 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.112 -19.144 2.007 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.374 -19.313 3.768 1.00 0.00 H new ATOM 272 N TRP A 18 4.254 -13.253 0.964 1.00 0.00 N ATOM 273 CA TRP A 18 5.712 -13.284 1.274 1.00 0.00 C ATOM 274 C TRP A 18 6.076 -12.169 2.258 1.00 0.00 C ATOM 275 O TRP A 18 5.933 -10.999 1.965 1.00 0.00 O ATOM 276 CB TRP A 18 6.502 -13.075 -0.012 1.00 0.00 C ATOM 277 CG TRP A 18 7.952 -12.984 0.306 1.00 0.00 C ATOM 278 CD1 TRP A 18 8.757 -11.997 -0.115 1.00 0.00 C ATOM 279 CD2 TRP A 18 8.781 -13.885 1.097 1.00 0.00 C ATOM 280 NE1 TRP A 18 10.036 -12.222 0.368 1.00 0.00 N ATOM 281 CE2 TRP A 18 10.099 -13.377 1.121 1.00 0.00 C ATOM 282 CE3 TRP A 18 8.520 -15.082 1.793 1.00 0.00 C ATOM 283 CZ2 TRP A 18 11.125 -14.027 1.805 1.00 0.00 C ATOM 284 CZ3 TRP A 18 9.553 -15.743 2.485 1.00 0.00 C ATOM 285 CH2 TRP A 18 10.852 -15.213 2.491 1.00 0.00 C ATOM 0 H TRP A 18 4.008 -12.803 0.082 1.00 0.00 H new ATOM 0 HA TRP A 18 5.953 -14.249 1.720 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.321 -13.900 -0.701 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.170 -12.165 -0.511 1.00 0.00 H new ATOM 0 HD1 TRP A 18 8.457 -11.162 -0.731 1.00 0.00 H new ATOM 0 HE1 TRP A 18 10.832 -11.610 0.189 1.00 0.00 H new ATOM 0 HE3 TRP A 18 7.522 -15.495 1.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 12.124 -13.617 1.805 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 9.344 -16.662 3.013 1.00 0.00 H new ATOM 0 HH2 TRP A 18 11.641 -15.722 3.026 1.00 0.00 H new ATOM 296 N LEU A 19 6.570 -12.521 3.415 1.00 0.00 N ATOM 297 CA LEU A 19 6.969 -11.479 4.402 1.00 0.00 C ATOM 298 C LEU A 19 8.474 -11.220 4.261 1.00 0.00 C ATOM 299 O LEU A 19 9.258 -11.581 5.117 1.00 0.00 O ATOM 300 CB LEU A 19 6.672 -11.969 5.826 1.00 0.00 C ATOM 301 CG LEU A 19 5.235 -12.493 5.907 1.00 0.00 C ATOM 302 CD1 LEU A 19 5.154 -13.599 6.963 1.00 0.00 C ATOM 303 CD2 LEU A 19 4.297 -11.348 6.297 1.00 0.00 C ATOM 0 H LEU A 19 6.714 -13.484 3.718 1.00 0.00 H new ATOM 0 HA LEU A 19 6.408 -10.563 4.215 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.372 -12.757 6.102 1.00 0.00 H new ATOM 0 HB3 LEU A 19 6.812 -11.155 6.537 1.00 0.00 H new ATOM 0 HG LEU A 19 4.939 -12.893 4.937 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.132 -13.972 7.021 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.823 -14.414 6.688 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.450 -13.199 7.933 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.274 -11.719 6.355 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.594 -10.949 7.267 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.355 -10.559 5.547 1.00 0.00 H new ATOM 315 N GLY A 20 8.888 -10.608 3.178 1.00 0.00 N ATOM 316 CA GLY A 20 10.348 -10.345 2.984 1.00 0.00 C ATOM 317 C GLY A 20 10.597 -8.845 2.776 1.00 0.00 C ATOM 318 O GLY A 20 9.680 -8.048 2.748 1.00 0.00 O ATOM 0 H GLY A 20 8.283 -10.281 2.425 1.00 0.00 H new ATOM 0 HA2 GLY A 20 10.906 -10.696 3.852 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.714 -10.904 2.123 1.00 0.00 H new ATOM 322 N LYS A 21 11.843 -8.461 2.641 1.00 0.00 N ATOM 323 CA LYS A 21 12.173 -7.019 2.447 1.00 0.00 C ATOM 324 C LYS A 21 12.458 -6.730 0.968 1.00 0.00 C ATOM 325 O LYS A 21 13.513 -6.241 0.619 1.00 0.00 O ATOM 326 CB LYS A 21 13.417 -6.680 3.273 1.00 0.00 C ATOM 327 CG LYS A 21 12.995 -6.138 4.639 1.00 0.00 C ATOM 328 CD LYS A 21 13.153 -7.235 5.697 1.00 0.00 C ATOM 329 CE LYS A 21 14.411 -6.969 6.528 1.00 0.00 C ATOM 330 NZ LYS A 21 14.289 -7.653 7.848 1.00 0.00 N ATOM 0 H LYS A 21 12.647 -9.089 2.657 1.00 0.00 H new ATOM 0 HA LYS A 21 11.326 -6.412 2.768 1.00 0.00 H new ATOM 0 HB2 LYS A 21 14.036 -7.569 3.399 1.00 0.00 H new ATOM 0 HB3 LYS A 21 14.023 -5.941 2.749 1.00 0.00 H new ATOM 0 HG2 LYS A 21 13.604 -5.274 4.903 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.960 -5.799 4.603 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.276 -7.260 6.344 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.222 -8.211 5.216 1.00 0.00 H new ATOM 0 HE2 LYS A 21 15.293 -7.331 5.999 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.544 -5.897 6.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 15.143 -7.473 8.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 13.457 -7.287 8.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.182 -8.677 7.700 1.00 0.00 H new ATOM 344 N ASN A 22 11.532 -7.019 0.095 1.00 0.00 N ATOM 345 CA ASN A 22 11.773 -6.744 -1.353 1.00 0.00 C ATOM 346 C ASN A 22 10.475 -6.943 -2.141 1.00 0.00 C ATOM 347 O ASN A 22 10.428 -7.695 -3.094 1.00 0.00 O ATOM 348 CB ASN A 22 12.846 -7.701 -1.880 1.00 0.00 C ATOM 349 CG ASN A 22 12.264 -9.112 -1.988 1.00 0.00 C ATOM 350 OD1 ASN A 22 11.162 -9.360 -1.545 1.00 0.00 O ATOM 351 ND2 ASN A 22 12.962 -10.053 -2.563 1.00 0.00 N ATOM 0 H ASN A 22 10.626 -7.430 0.317 1.00 0.00 H new ATOM 0 HA ASN A 22 12.111 -5.715 -1.475 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.199 -7.366 -2.855 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.707 -7.702 -1.212 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.581 -10.996 -2.640 1.00 0.00 H new ATOM 0 HD22 ASN A 22 13.888 -9.845 -2.936 1.00 0.00 H new ATOM 358 N GLU A 23 9.420 -6.277 -1.754 1.00 0.00 N ATOM 359 CA GLU A 23 8.132 -6.436 -2.490 1.00 0.00 C ATOM 360 C GLU A 23 7.921 -5.254 -3.441 1.00 0.00 C ATOM 361 O GLU A 23 8.571 -4.226 -3.336 1.00 0.00 O ATOM 362 CB GLU A 23 6.972 -6.498 -1.494 1.00 0.00 C ATOM 363 CG GLU A 23 5.984 -7.581 -1.934 1.00 0.00 C ATOM 364 CD GLU A 23 6.699 -8.932 -1.995 1.00 0.00 C ATOM 365 OE1 GLU A 23 7.381 -9.263 -1.038 1.00 0.00 O ATOM 366 OE2 GLU A 23 6.554 -9.611 -2.997 1.00 0.00 O ATOM 0 H GLU A 23 9.394 -5.633 -0.964 1.00 0.00 H new ATOM 0 HA GLU A 23 8.168 -7.360 -3.067 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.347 -6.717 -0.494 1.00 0.00 H new ATOM 0 HB3 GLU A 23 6.470 -5.532 -1.442 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.149 -7.631 -1.236 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.568 -7.333 -2.911 1.00 0.00 H new ATOM 373 N HIS A 24 7.011 -5.391 -4.368 1.00 0.00 N ATOM 374 CA HIS A 24 6.748 -4.285 -5.326 1.00 0.00 C ATOM 375 C HIS A 24 6.049 -3.131 -4.602 1.00 0.00 C ATOM 376 O HIS A 24 5.838 -2.073 -5.159 1.00 0.00 O ATOM 377 CB HIS A 24 5.855 -4.799 -6.461 1.00 0.00 C ATOM 378 CG HIS A 24 4.448 -4.989 -5.957 1.00 0.00 C ATOM 379 ND1 HIS A 24 4.167 -5.276 -4.627 1.00 0.00 N ATOM 380 CD2 HIS A 24 3.233 -4.936 -6.593 1.00 0.00 C ATOM 381 CE1 HIS A 24 2.829 -5.383 -4.511 1.00 0.00 C ATOM 382 NE2 HIS A 24 2.212 -5.182 -5.679 1.00 0.00 N ATOM 0 H HIS A 24 6.438 -6.225 -4.501 1.00 0.00 H new ATOM 0 HA HIS A 24 7.692 -3.929 -5.739 1.00 0.00 H new ATOM 0 HB2 HIS A 24 5.862 -4.091 -7.290 1.00 0.00 H new ATOM 0 HB3 HIS A 24 6.244 -5.742 -6.844 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.090 -4.734 -7.644 1.00 0.00 H new ATOM 0 HE1 HIS A 24 2.317 -5.604 -3.586 1.00 0.00 H new ATOM 0 HE2 HIS A 24 1.209 -5.204 -5.862 1.00 0.00 H new ATOM 390 N CYS A 25 5.691 -3.325 -3.362 1.00 0.00 N ATOM 391 CA CYS A 25 5.009 -2.237 -2.608 1.00 0.00 C ATOM 392 C CYS A 25 6.058 -1.275 -2.047 1.00 0.00 C ATOM 393 O CYS A 25 5.760 -0.149 -1.705 1.00 0.00 O ATOM 394 CB CYS A 25 4.200 -2.837 -1.455 1.00 0.00 C ATOM 395 SG CYS A 25 2.667 -3.554 -2.099 1.00 0.00 S ATOM 0 H CYS A 25 5.841 -4.188 -2.840 1.00 0.00 H new ATOM 0 HA CYS A 25 4.338 -1.698 -3.277 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.786 -3.602 -0.946 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.972 -2.067 -0.718 1.00 0.00 H new ATOM 400 N ASN A 26 7.284 -1.712 -1.948 1.00 0.00 N ATOM 401 CA ASN A 26 8.351 -0.826 -1.408 1.00 0.00 C ATOM 402 C ASN A 26 8.948 0.004 -2.545 1.00 0.00 C ATOM 403 O ASN A 26 9.273 1.162 -2.376 1.00 0.00 O ATOM 404 CB ASN A 26 9.447 -1.681 -0.769 1.00 0.00 C ATOM 405 CG ASN A 26 10.061 -0.930 0.415 1.00 0.00 C ATOM 406 OD1 ASN A 26 10.612 -1.536 1.315 1.00 0.00 O ATOM 407 ND2 ASN A 26 9.989 0.373 0.456 1.00 0.00 N ATOM 0 H ASN A 26 7.592 -2.646 -2.219 1.00 0.00 H new ATOM 0 HA ASN A 26 7.926 -0.160 -0.657 1.00 0.00 H new ATOM 0 HB2 ASN A 26 9.031 -2.631 -0.434 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.217 -1.912 -1.505 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.394 0.882 1.242 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.527 0.882 -0.298 1.00 0.00 H new ATOM 414 N THR A 27 9.100 -0.578 -3.704 1.00 0.00 N ATOM 415 CA THR A 27 9.681 0.185 -4.848 1.00 0.00 C ATOM 416 C THR A 27 8.738 1.326 -5.249 1.00 0.00 C ATOM 417 O THR A 27 9.090 2.487 -5.193 1.00 0.00 O ATOM 418 CB THR A 27 9.867 -0.753 -6.045 1.00 0.00 C ATOM 419 OG1 THR A 27 9.029 -1.890 -5.889 1.00 0.00 O ATOM 420 CG2 THR A 27 11.325 -1.201 -6.132 1.00 0.00 C ATOM 0 H THR A 27 8.848 -1.545 -3.909 1.00 0.00 H new ATOM 0 HA THR A 27 10.643 0.599 -4.547 1.00 0.00 H new ATOM 0 HB THR A 27 9.600 -0.225 -6.960 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.146 -2.490 -6.655 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.450 -1.868 -6.985 1.00 0.00 H new ATOM 0 HG22 THR A 27 11.967 -0.329 -6.256 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.599 -1.727 -5.217 1.00 0.00 H new ATOM 428 N GLU A 28 7.547 0.997 -5.672 1.00 0.00 N ATOM 429 CA GLU A 28 6.578 2.050 -6.101 1.00 0.00 C ATOM 430 C GLU A 28 6.267 3.002 -4.939 1.00 0.00 C ATOM 431 O GLU A 28 6.040 4.179 -5.137 1.00 0.00 O ATOM 432 CB GLU A 28 5.286 1.384 -6.574 1.00 0.00 C ATOM 433 CG GLU A 28 4.466 2.385 -7.387 1.00 0.00 C ATOM 434 CD GLU A 28 3.361 1.644 -8.142 1.00 0.00 C ATOM 435 OE1 GLU A 28 2.887 0.645 -7.627 1.00 0.00 O ATOM 436 OE2 GLU A 28 3.007 2.089 -9.222 1.00 0.00 O ATOM 0 H GLU A 28 7.201 0.040 -5.740 1.00 0.00 H new ATOM 0 HA GLU A 28 7.020 2.625 -6.915 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.517 0.508 -7.181 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.709 1.035 -5.717 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.030 3.136 -6.727 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.110 2.914 -8.090 1.00 0.00 H new ATOM 443 N CYS A 29 6.247 2.508 -3.732 1.00 0.00 N ATOM 444 CA CYS A 29 5.942 3.397 -2.574 1.00 0.00 C ATOM 445 C CYS A 29 6.877 4.609 -2.600 1.00 0.00 C ATOM 446 O CYS A 29 6.443 5.735 -2.727 1.00 0.00 O ATOM 447 CB CYS A 29 6.143 2.630 -1.267 1.00 0.00 C ATOM 448 SG CYS A 29 4.532 2.244 -0.539 1.00 0.00 S ATOM 0 H CYS A 29 6.428 1.532 -3.497 1.00 0.00 H new ATOM 0 HA CYS A 29 4.907 3.732 -2.641 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.699 1.711 -1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.735 3.225 -0.571 1.00 0.00 H new ATOM 453 N LYS A 30 8.156 4.388 -2.477 1.00 0.00 N ATOM 454 CA LYS A 30 9.114 5.531 -2.492 1.00 0.00 C ATOM 455 C LYS A 30 8.987 6.292 -3.815 1.00 0.00 C ATOM 456 O LYS A 30 9.462 7.403 -3.951 1.00 0.00 O ATOM 457 CB LYS A 30 10.542 5.001 -2.346 1.00 0.00 C ATOM 458 CG LYS A 30 11.512 6.179 -2.230 1.00 0.00 C ATOM 459 CD LYS A 30 11.248 6.934 -0.927 1.00 0.00 C ATOM 460 CE LYS A 30 12.530 7.631 -0.469 1.00 0.00 C ATOM 461 NZ LYS A 30 12.966 7.061 0.835 1.00 0.00 N ATOM 0 H LYS A 30 8.580 3.467 -2.367 1.00 0.00 H new ATOM 0 HA LYS A 30 8.887 6.203 -1.664 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.617 4.365 -1.464 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.803 4.384 -3.206 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.541 5.820 -2.252 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.390 6.849 -3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.456 7.668 -1.074 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.903 6.243 -0.158 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.314 7.501 -1.215 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.359 8.703 -0.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.838 7.535 1.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.220 7.207 1.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.146 6.042 0.726 1.00 0.00 H new ATOM 475 N ALA A 31 8.351 5.704 -4.791 1.00 0.00 N ATOM 476 CA ALA A 31 8.196 6.393 -6.105 1.00 0.00 C ATOM 477 C ALA A 31 7.728 7.831 -5.875 1.00 0.00 C ATOM 478 O ALA A 31 7.398 8.218 -4.770 1.00 0.00 O ATOM 479 CB ALA A 31 7.163 5.651 -6.954 1.00 0.00 C ATOM 0 H ALA A 31 7.932 4.776 -4.736 1.00 0.00 H new ATOM 0 HA ALA A 31 9.154 6.401 -6.625 1.00 0.00 H new ATOM 0 HB1 ALA A 31 7.051 6.155 -7.914 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.496 4.626 -7.119 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.205 5.641 -6.435 1.00 0.00 H new ATOM 485 N LYS A 32 7.697 8.625 -6.909 1.00 0.00 N ATOM 486 CA LYS A 32 7.251 10.042 -6.749 1.00 0.00 C ATOM 487 C LYS A 32 5.724 10.122 -6.834 1.00 0.00 C ATOM 488 O LYS A 32 5.149 11.191 -6.789 1.00 0.00 O ATOM 489 CB LYS A 32 7.864 10.908 -7.856 1.00 0.00 C ATOM 490 CG LYS A 32 7.878 10.128 -9.174 1.00 0.00 C ATOM 491 CD LYS A 32 7.563 11.073 -10.331 1.00 0.00 C ATOM 492 CE LYS A 32 6.119 10.859 -10.782 1.00 0.00 C ATOM 493 NZ LYS A 32 6.039 10.986 -12.266 1.00 0.00 N ATOM 0 H LYS A 32 7.960 8.357 -7.857 1.00 0.00 H new ATOM 0 HA LYS A 32 7.580 10.407 -5.776 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.289 11.827 -7.972 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.879 11.199 -7.584 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.853 9.665 -9.324 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.145 9.322 -9.139 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.709 12.107 -10.020 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.246 10.890 -11.161 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.772 9.874 -10.471 1.00 0.00 H new ATOM 0 HE3 LYS A 32 5.466 11.592 -10.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.056 10.841 -12.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.354 11.935 -12.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.650 10.271 -12.709 1.00 0.00 H new ATOM 507 N ASN A 33 5.062 9.004 -6.954 1.00 0.00 N ATOM 508 CA ASN A 33 3.574 9.034 -7.040 1.00 0.00 C ATOM 509 C ASN A 33 2.978 8.568 -5.704 1.00 0.00 C ATOM 510 O ASN A 33 1.816 8.227 -5.618 1.00 0.00 O ATOM 511 CB ASN A 33 3.106 8.118 -8.194 1.00 0.00 C ATOM 512 CG ASN A 33 2.856 6.690 -7.684 1.00 0.00 C ATOM 513 OD1 ASN A 33 1.778 6.381 -7.217 1.00 0.00 O ATOM 514 ND2 ASN A 33 3.814 5.804 -7.753 1.00 0.00 N ATOM 0 H ASN A 33 5.484 8.076 -6.996 1.00 0.00 H new ATOM 0 HA ASN A 33 3.233 10.050 -7.241 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.193 8.517 -8.635 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.860 8.102 -8.981 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.656 4.855 -7.415 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.720 6.062 -8.145 1.00 0.00 H new ATOM 521 N GLN A 34 3.767 8.549 -4.667 1.00 0.00 N ATOM 522 CA GLN A 34 3.249 8.104 -3.345 1.00 0.00 C ATOM 523 C GLN A 34 3.835 8.990 -2.247 1.00 0.00 C ATOM 524 O GLN A 34 3.124 9.687 -1.550 1.00 0.00 O ATOM 525 CB GLN A 34 3.665 6.652 -3.099 1.00 0.00 C ATOM 526 CG GLN A 34 2.578 5.711 -3.622 1.00 0.00 C ATOM 527 CD GLN A 34 1.253 6.021 -2.926 1.00 0.00 C ATOM 528 OE1 GLN A 34 1.232 6.616 -1.867 1.00 0.00 O ATOM 529 NE2 GLN A 34 0.135 5.638 -3.481 1.00 0.00 N ATOM 0 H GLN A 34 4.749 8.823 -4.678 1.00 0.00 H new ATOM 0 HA GLN A 34 2.162 8.180 -3.335 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.611 6.445 -3.599 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.824 6.484 -2.034 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.470 5.828 -4.700 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.862 4.674 -3.440 1.00 0.00 H new ATOM 0 HE21 GLN A 34 0.152 5.138 -4.370 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.755 5.838 -3.025 1.00 0.00 H new ATOM 538 N GLY A 35 5.127 8.963 -2.088 1.00 0.00 N ATOM 539 CA GLY A 35 5.769 9.797 -1.034 1.00 0.00 C ATOM 540 C GLY A 35 6.076 8.926 0.186 1.00 0.00 C ATOM 541 O GLY A 35 6.431 9.419 1.237 1.00 0.00 O ATOM 0 H GLY A 35 5.769 8.398 -2.644 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.687 10.243 -1.417 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.109 10.618 -0.752 1.00 0.00 H new ATOM 545 N GLY A 36 5.942 7.634 0.054 1.00 0.00 N ATOM 546 CA GLY A 36 6.226 6.737 1.209 1.00 0.00 C ATOM 547 C GLY A 36 7.693 6.870 1.613 1.00 0.00 C ATOM 548 O GLY A 36 8.280 7.929 1.524 1.00 0.00 O ATOM 0 H GLY A 36 5.649 7.162 -0.802 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.582 6.995 2.050 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.004 5.704 0.943 1.00 0.00 H new ATOM 552 N SER A 37 8.289 5.799 2.057 1.00 0.00 N ATOM 553 CA SER A 37 9.719 5.855 2.469 1.00 0.00 C ATOM 554 C SER A 37 10.136 4.492 3.022 1.00 0.00 C ATOM 555 O SER A 37 11.198 3.986 2.718 1.00 0.00 O ATOM 556 CB SER A 37 9.900 6.917 3.553 1.00 0.00 C ATOM 557 OG SER A 37 9.788 6.305 4.834 1.00 0.00 O ATOM 0 H SER A 37 7.846 4.885 2.153 1.00 0.00 H new ATOM 0 HA SER A 37 10.336 6.109 1.607 1.00 0.00 H new ATOM 0 HB2 SER A 37 10.874 7.396 3.450 1.00 0.00 H new ATOM 0 HB3 SER A 37 9.147 7.698 3.443 1.00 0.00 H new ATOM 0 HG SER A 37 9.905 6.983 5.532 1.00 0.00 H new ATOM 563 N TYR A 38 9.308 3.892 3.834 1.00 0.00 N ATOM 564 CA TYR A 38 9.660 2.562 4.405 1.00 0.00 C ATOM 565 C TYR A 38 8.421 1.667 4.433 1.00 0.00 C ATOM 566 O TYR A 38 7.561 1.807 5.279 1.00 0.00 O ATOM 567 CB TYR A 38 10.185 2.743 5.829 1.00 0.00 C ATOM 568 CG TYR A 38 11.206 1.673 6.126 1.00 0.00 C ATOM 569 CD1 TYR A 38 12.273 1.455 5.244 1.00 0.00 C ATOM 570 CD2 TYR A 38 11.088 0.898 7.286 1.00 0.00 C ATOM 571 CE1 TYR A 38 13.220 0.463 5.523 1.00 0.00 C ATOM 572 CE2 TYR A 38 12.035 -0.095 7.564 1.00 0.00 C ATOM 573 CZ TYR A 38 13.101 -0.312 6.683 1.00 0.00 C ATOM 574 OH TYR A 38 14.036 -1.287 6.959 1.00 0.00 O ATOM 0 H TYR A 38 8.405 4.265 4.126 1.00 0.00 H new ATOM 0 HA TYR A 38 10.428 2.097 3.786 1.00 0.00 H new ATOM 0 HB2 TYR A 38 10.634 3.730 5.940 1.00 0.00 H new ATOM 0 HB3 TYR A 38 9.363 2.684 6.542 1.00 0.00 H new ATOM 0 HD1 TYR A 38 12.365 2.052 4.349 1.00 0.00 H new ATOM 0 HD2 TYR A 38 10.266 1.066 7.966 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.043 0.295 4.844 1.00 0.00 H new ATOM 0 HE2 TYR A 38 11.943 -0.694 8.458 1.00 0.00 H new ATOM 0 HH TYR A 38 13.807 -1.731 7.802 1.00 0.00 H new ATOM 584 N GLY A 39 8.326 0.743 3.518 1.00 0.00 N ATOM 585 CA GLY A 39 7.146 -0.166 3.496 1.00 0.00 C ATOM 586 C GLY A 39 7.602 -1.585 3.155 1.00 0.00 C ATOM 587 O GLY A 39 8.672 -1.790 2.617 1.00 0.00 O ATOM 0 H GLY A 39 9.015 0.578 2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.648 -0.156 4.465 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.420 0.181 2.761 1.00 0.00 H new ATOM 591 N TYR A 40 6.801 -2.567 3.464 1.00 0.00 N ATOM 592 CA TYR A 40 7.198 -3.966 3.153 1.00 0.00 C ATOM 593 C TYR A 40 5.973 -4.869 3.190 1.00 0.00 C ATOM 594 O TYR A 40 4.851 -4.423 3.053 1.00 0.00 O ATOM 595 CB TYR A 40 8.215 -4.454 4.189 1.00 0.00 C ATOM 596 CG TYR A 40 7.572 -4.506 5.556 1.00 0.00 C ATOM 597 CD1 TYR A 40 7.558 -3.366 6.369 1.00 0.00 C ATOM 598 CD2 TYR A 40 7.002 -5.699 6.017 1.00 0.00 C ATOM 599 CE1 TYR A 40 6.974 -3.419 7.639 1.00 0.00 C ATOM 600 CE2 TYR A 40 6.421 -5.753 7.289 1.00 0.00 C ATOM 601 CZ TYR A 40 6.407 -4.612 8.100 1.00 0.00 C ATOM 602 OH TYR A 40 5.840 -4.665 9.355 1.00 0.00 O ATOM 0 H TYR A 40 5.893 -2.461 3.916 1.00 0.00 H new ATOM 0 HA TYR A 40 7.643 -3.998 2.159 1.00 0.00 H new ATOM 0 HB2 TYR A 40 8.583 -5.442 3.913 1.00 0.00 H new ATOM 0 HB3 TYR A 40 9.077 -3.787 4.208 1.00 0.00 H new ATOM 0 HD1 TYR A 40 7.998 -2.445 6.015 1.00 0.00 H new ATOM 0 HD2 TYR A 40 7.011 -6.578 5.390 1.00 0.00 H new ATOM 0 HE1 TYR A 40 6.961 -2.538 8.264 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.984 -6.674 7.645 1.00 0.00 H new ATOM 0 HH TYR A 40 5.085 -5.290 9.347 1.00 0.00 H new ATOM 612 N CYS A 41 6.178 -6.139 3.374 1.00 0.00 N ATOM 613 CA CYS A 41 5.025 -7.079 3.422 1.00 0.00 C ATOM 614 C CYS A 41 4.639 -7.295 4.885 1.00 0.00 C ATOM 615 O CYS A 41 5.290 -8.022 5.607 1.00 0.00 O ATOM 616 CB CYS A 41 5.429 -8.421 2.792 1.00 0.00 C ATOM 617 SG CYS A 41 4.421 -8.741 1.314 1.00 0.00 S ATOM 0 H CYS A 41 7.095 -6.570 3.494 1.00 0.00 H new ATOM 0 HA CYS A 41 4.181 -6.667 2.868 1.00 0.00 H new ATOM 0 HB2 CYS A 41 6.486 -8.404 2.525 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.296 -9.226 3.515 1.00 0.00 H new ATOM 622 N TYR A 42 3.586 -6.668 5.330 1.00 0.00 N ATOM 623 CA TYR A 42 3.162 -6.838 6.742 1.00 0.00 C ATOM 624 C TYR A 42 2.655 -8.258 6.921 1.00 0.00 C ATOM 625 O TYR A 42 2.851 -9.092 6.060 1.00 0.00 O ATOM 626 CB TYR A 42 2.053 -5.844 7.045 1.00 0.00 C ATOM 627 CG TYR A 42 2.068 -5.475 8.512 1.00 0.00 C ATOM 628 CD1 TYR A 42 3.154 -4.773 9.048 1.00 0.00 C ATOM 629 CD2 TYR A 42 0.992 -5.832 9.333 1.00 0.00 C ATOM 630 CE1 TYR A 42 3.163 -4.430 10.408 1.00 0.00 C ATOM 631 CE2 TYR A 42 1.001 -5.491 10.688 1.00 0.00 C ATOM 632 CZ TYR A 42 2.085 -4.790 11.227 1.00 0.00 C ATOM 633 OH TYR A 42 2.091 -4.455 12.566 1.00 0.00 O ATOM 0 H TYR A 42 3.001 -6.044 4.773 1.00 0.00 H new ATOM 0 HA TYR A 42 3.995 -6.660 7.421 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.181 -4.949 6.436 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.087 -6.274 6.781 1.00 0.00 H new ATOM 0 HD1 TYR A 42 3.984 -4.496 8.415 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.153 -6.372 8.918 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.000 -3.889 10.823 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.170 -5.769 11.320 1.00 0.00 H new ATOM 0 HH TYR A 42 1.268 -4.779 12.988 1.00 0.00 H new ATOM 643 N ALA A 43 2.012 -8.548 8.028 1.00 0.00 N ATOM 644 CA ALA A 43 1.490 -9.935 8.262 1.00 0.00 C ATOM 645 C ALA A 43 1.045 -10.531 6.936 1.00 0.00 C ATOM 646 O ALA A 43 1.345 -11.659 6.616 1.00 0.00 O ATOM 647 CB ALA A 43 0.302 -9.885 9.228 1.00 0.00 C ATOM 0 H ALA A 43 1.826 -7.885 8.780 1.00 0.00 H new ATOM 0 HA ALA A 43 2.277 -10.552 8.696 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.074 -10.894 9.395 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.623 -9.456 10.177 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.489 -9.269 8.800 1.00 0.00 H new ATOM 653 N PHE A 44 0.361 -9.751 6.162 1.00 0.00 N ATOM 654 CA PHE A 44 -0.111 -10.207 4.820 1.00 0.00 C ATOM 655 C PHE A 44 -0.626 -8.993 4.036 1.00 0.00 C ATOM 656 O PHE A 44 -1.650 -9.060 3.389 1.00 0.00 O ATOM 657 CB PHE A 44 -1.257 -11.216 4.981 1.00 0.00 C ATOM 658 CG PHE A 44 -0.724 -12.528 5.502 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.319 -13.181 4.832 1.00 0.00 C ATOM 660 CD2 PHE A 44 -1.270 -13.091 6.659 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.815 -14.394 5.322 1.00 0.00 C ATOM 662 CE2 PHE A 44 -0.775 -14.303 7.149 1.00 0.00 C ATOM 663 CZ PHE A 44 0.267 -14.957 6.481 1.00 0.00 C ATOM 0 H PHE A 44 0.099 -8.794 6.401 1.00 0.00 H new ATOM 0 HA PHE A 44 0.715 -10.681 4.289 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.006 -10.821 5.667 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.753 -11.371 4.023 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.740 -12.748 3.937 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -2.075 -12.589 7.175 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.620 -14.896 4.806 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -1.197 -14.735 8.044 1.00 0.00 H new ATOM 0 HZ PHE A 44 0.648 -15.894 6.859 1.00 0.00 H new ATOM 673 N ALA A 45 0.063 -7.876 4.096 1.00 0.00 N ATOM 674 CA ALA A 45 -0.423 -6.671 3.356 1.00 0.00 C ATOM 675 C ALA A 45 0.759 -5.791 2.940 1.00 0.00 C ATOM 676 O ALA A 45 1.902 -6.186 3.029 1.00 0.00 O ATOM 677 CB ALA A 45 -1.360 -5.866 4.263 1.00 0.00 C ATOM 0 H ALA A 45 0.930 -7.749 4.619 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.956 -6.994 2.462 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.717 -4.986 3.728 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.209 -6.486 4.550 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -0.821 -5.553 5.157 1.00 0.00 H new ATOM 683 N CYS A 46 0.485 -4.595 2.481 1.00 0.00 N ATOM 684 CA CYS A 46 1.589 -3.679 2.055 1.00 0.00 C ATOM 685 C CYS A 46 1.609 -2.445 2.964 1.00 0.00 C ATOM 686 O CYS A 46 0.938 -1.462 2.709 1.00 0.00 O ATOM 687 CB CYS A 46 1.361 -3.233 0.608 1.00 0.00 C ATOM 688 SG CYS A 46 1.882 -4.545 -0.523 1.00 0.00 S ATOM 0 H CYS A 46 -0.456 -4.213 2.383 1.00 0.00 H new ATOM 0 HA CYS A 46 2.540 -4.206 2.128 1.00 0.00 H new ATOM 0 HB2 CYS A 46 0.308 -3.001 0.450 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.922 -2.321 0.406 1.00 0.00 H new ATOM 693 N TRP A 47 2.367 -2.491 4.026 1.00 0.00 N ATOM 694 CA TRP A 47 2.425 -1.325 4.960 1.00 0.00 C ATOM 695 C TRP A 47 3.368 -0.256 4.398 1.00 0.00 C ATOM 696 O TRP A 47 4.550 -0.484 4.222 1.00 0.00 O ATOM 697 CB TRP A 47 2.938 -1.803 6.323 1.00 0.00 C ATOM 698 CG TRP A 47 2.372 -0.957 7.429 1.00 0.00 C ATOM 699 CD1 TRP A 47 3.069 -0.552 8.514 1.00 0.00 C ATOM 700 CD2 TRP A 47 1.018 -0.418 7.590 1.00 0.00 C ATOM 701 NE1 TRP A 47 2.241 0.201 9.329 1.00 0.00 N ATOM 702 CE2 TRP A 47 0.968 0.313 8.803 1.00 0.00 C ATOM 703 CE3 TRP A 47 -0.159 -0.488 6.814 1.00 0.00 C ATOM 704 CZ2 TRP A 47 -0.197 0.950 9.229 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -1.334 0.155 7.244 1.00 0.00 C ATOM 706 CH2 TRP A 47 -1.352 0.870 8.447 1.00 0.00 C ATOM 0 H TRP A 47 2.950 -3.286 4.289 1.00 0.00 H new ATOM 0 HA TRP A 47 1.430 -0.895 5.072 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.660 -2.846 6.477 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.027 -1.757 6.344 1.00 0.00 H new ATOM 0 HD1 TRP A 47 4.106 -0.779 8.713 1.00 0.00 H new ATOM 0 HE1 TRP A 47 2.535 0.622 10.210 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.157 -1.038 5.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.206 1.502 10.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.228 0.096 6.642 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.258 1.360 8.771 1.00 0.00 H new ATOM 717 N CYS A 48 2.852 0.913 4.119 1.00 0.00 N ATOM 718 CA CYS A 48 3.709 2.006 3.574 1.00 0.00 C ATOM 719 C CYS A 48 3.622 3.223 4.499 1.00 0.00 C ATOM 720 O CYS A 48 2.585 3.844 4.627 1.00 0.00 O ATOM 721 CB CYS A 48 3.216 2.389 2.179 1.00 0.00 C ATOM 722 SG CYS A 48 4.558 3.173 1.254 1.00 0.00 S ATOM 0 H CYS A 48 1.870 1.158 4.246 1.00 0.00 H new ATOM 0 HA CYS A 48 4.743 1.667 3.513 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.866 1.503 1.650 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.368 3.070 2.256 1.00 0.00 H new ATOM 727 N GLU A 49 4.702 3.568 5.146 1.00 0.00 N ATOM 728 CA GLU A 49 4.679 4.743 6.066 1.00 0.00 C ATOM 729 C GLU A 49 5.125 5.999 5.314 1.00 0.00 C ATOM 730 O GLU A 49 6.019 5.958 4.492 1.00 0.00 O ATOM 731 CB GLU A 49 5.624 4.484 7.240 1.00 0.00 C ATOM 732 CG GLU A 49 5.493 3.026 7.682 1.00 0.00 C ATOM 733 CD GLU A 49 6.363 2.784 8.913 1.00 0.00 C ATOM 734 OE1 GLU A 49 7.290 3.549 9.119 1.00 0.00 O ATOM 735 OE2 GLU A 49 6.088 1.838 9.631 1.00 0.00 O ATOM 0 H GLU A 49 5.599 3.088 5.078 1.00 0.00 H new ATOM 0 HA GLU A 49 3.666 4.892 6.439 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.652 4.696 6.948 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.384 5.150 8.069 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.452 2.796 7.909 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.797 2.362 6.873 1.00 0.00 H new ATOM 742 N GLY A 50 4.505 7.116 5.589 1.00 0.00 N ATOM 743 CA GLY A 50 4.888 8.375 4.887 1.00 0.00 C ATOM 744 C GLY A 50 3.937 8.607 3.711 1.00 0.00 C ATOM 745 O GLY A 50 4.337 8.594 2.565 1.00 0.00 O ATOM 0 H GLY A 50 3.751 7.211 6.269 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.844 9.218 5.577 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.916 8.308 4.531 1.00 0.00 H new ATOM 749 N LEU A 51 2.680 8.817 3.987 1.00 0.00 N ATOM 750 CA LEU A 51 1.705 9.043 2.885 1.00 0.00 C ATOM 751 C LEU A 51 1.107 10.456 3.004 1.00 0.00 C ATOM 752 O LEU A 51 0.703 10.861 4.076 1.00 0.00 O ATOM 753 CB LEU A 51 0.578 8.010 2.988 1.00 0.00 C ATOM 754 CG LEU A 51 0.817 6.885 1.977 1.00 0.00 C ATOM 755 CD1 LEU A 51 2.281 6.442 2.040 1.00 0.00 C ATOM 756 CD2 LEU A 51 -0.092 5.696 2.311 1.00 0.00 C ATOM 0 H LEU A 51 2.286 8.842 4.928 1.00 0.00 H new ATOM 0 HA LEU A 51 2.213 8.943 1.926 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.536 7.602 3.998 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.384 8.486 2.797 1.00 0.00 H new ATOM 0 HG LEU A 51 0.590 7.245 0.974 1.00 0.00 H new ATOM 0 HD11 LEU A 51 2.450 5.641 1.320 1.00 0.00 H new ATOM 0 HD12 LEU A 51 2.927 7.287 1.802 1.00 0.00 H new ATOM 0 HD13 LEU A 51 2.509 6.082 3.043 1.00 0.00 H new ATOM 0 HD21 LEU A 51 0.078 4.895 1.592 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.134 5.336 3.315 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -1.135 6.011 2.264 1.00 0.00 H new ATOM 768 N PRO A 52 1.066 11.165 1.895 1.00 0.00 N ATOM 769 CA PRO A 52 0.523 12.527 1.867 1.00 0.00 C ATOM 770 C PRO A 52 -0.950 12.509 2.293 1.00 0.00 C ATOM 771 O PRO A 52 -1.504 11.470 2.592 1.00 0.00 O ATOM 772 CB PRO A 52 0.659 12.981 0.405 1.00 0.00 C ATOM 773 CG PRO A 52 1.295 11.801 -0.391 1.00 0.00 C ATOM 774 CD PRO A 52 1.559 10.661 0.607 1.00 0.00 C ATOM 0 HA PRO A 52 1.045 13.199 2.548 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.315 13.242 -0.008 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.284 13.872 0.336 1.00 0.00 H new ATOM 0 HG2 PRO A 52 0.626 11.469 -1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.223 12.116 -0.868 1.00 0.00 H new ATOM 0 HD2 PRO A 52 1.037 9.750 0.313 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.620 10.418 0.658 1.00 0.00 H new ATOM 782 N GLU A 53 -1.586 13.647 2.329 1.00 0.00 N ATOM 783 CA GLU A 53 -3.018 13.685 2.743 1.00 0.00 C ATOM 784 C GLU A 53 -3.921 13.605 1.506 1.00 0.00 C ATOM 785 O GLU A 53 -5.121 13.444 1.612 1.00 0.00 O ATOM 786 CB GLU A 53 -3.294 14.989 3.497 1.00 0.00 C ATOM 787 CG GLU A 53 -2.247 15.170 4.603 1.00 0.00 C ATOM 788 CD GLU A 53 -1.537 16.515 4.429 1.00 0.00 C ATOM 789 OE1 GLU A 53 -2.089 17.514 4.862 1.00 0.00 O ATOM 790 OE2 GLU A 53 -0.452 16.523 3.869 1.00 0.00 O ATOM 0 H GLU A 53 -1.178 14.551 2.090 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.228 12.835 3.393 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -3.262 15.834 2.809 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.295 14.968 3.928 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -2.726 15.125 5.581 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.521 14.358 4.566 1.00 0.00 H new ATOM 797 N SER A 54 -3.356 13.715 0.335 1.00 0.00 N ATOM 798 CA SER A 54 -4.186 13.646 -0.904 1.00 0.00 C ATOM 799 C SER A 54 -4.080 12.246 -1.524 1.00 0.00 C ATOM 800 O SER A 54 -4.740 11.939 -2.495 1.00 0.00 O ATOM 801 CB SER A 54 -3.689 14.691 -1.907 1.00 0.00 C ATOM 802 OG SER A 54 -2.908 14.052 -2.909 1.00 0.00 O ATOM 0 H SER A 54 -2.357 13.850 0.181 1.00 0.00 H new ATOM 0 HA SER A 54 -5.227 13.847 -0.653 1.00 0.00 H new ATOM 0 HB2 SER A 54 -4.535 15.205 -2.363 1.00 0.00 H new ATOM 0 HB3 SER A 54 -3.095 15.448 -1.395 1.00 0.00 H new ATOM 0 HG SER A 54 -2.591 14.720 -3.552 1.00 0.00 H new ATOM 808 N THR A 55 -3.248 11.399 -0.976 1.00 0.00 N ATOM 809 CA THR A 55 -3.097 10.023 -1.540 1.00 0.00 C ATOM 810 C THR A 55 -4.001 9.044 -0.757 1.00 0.00 C ATOM 811 O THR A 55 -3.722 8.733 0.384 1.00 0.00 O ATOM 812 CB THR A 55 -1.621 9.592 -1.414 1.00 0.00 C ATOM 813 OG1 THR A 55 -0.881 10.138 -2.496 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.509 8.065 -1.441 1.00 0.00 C ATOM 0 H THR A 55 -2.666 11.600 -0.163 1.00 0.00 H new ATOM 0 HA THR A 55 -3.391 10.015 -2.589 1.00 0.00 H new ATOM 0 HB THR A 55 -1.223 9.958 -0.468 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.016 9.743 -2.511 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.462 7.775 -1.351 1.00 0.00 H new ATOM 0 HG22 THR A 55 -2.075 7.644 -0.610 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.911 7.687 -2.381 1.00 0.00 H new ATOM 822 N PRO A 56 -5.060 8.588 -1.400 1.00 0.00 N ATOM 823 CA PRO A 56 -6.004 7.650 -0.774 1.00 0.00 C ATOM 824 C PRO A 56 -5.321 6.301 -0.520 1.00 0.00 C ATOM 825 O PRO A 56 -4.559 5.816 -1.334 1.00 0.00 O ATOM 826 CB PRO A 56 -7.137 7.484 -1.800 1.00 0.00 C ATOM 827 CG PRO A 56 -6.729 8.277 -3.077 1.00 0.00 C ATOM 828 CD PRO A 56 -5.390 8.975 -2.778 1.00 0.00 C ATOM 0 HA PRO A 56 -6.367 8.013 0.187 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -7.291 6.431 -2.035 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -8.077 7.861 -1.398 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -6.630 7.606 -3.930 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -7.494 9.009 -3.335 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -4.614 8.656 -3.474 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -5.479 10.057 -2.874 1.00 0.00 H new ATOM 836 N THR A 57 -5.595 5.689 0.600 1.00 0.00 N ATOM 837 CA THR A 57 -4.971 4.368 0.904 1.00 0.00 C ATOM 838 C THR A 57 -5.748 3.691 2.033 1.00 0.00 C ATOM 839 O THR A 57 -6.299 4.342 2.897 1.00 0.00 O ATOM 840 CB THR A 57 -3.516 4.569 1.332 1.00 0.00 C ATOM 841 OG1 THR A 57 -3.075 3.430 2.057 1.00 0.00 O ATOM 842 CG2 THR A 57 -3.409 5.809 2.215 1.00 0.00 C ATOM 0 H THR A 57 -6.224 6.046 1.319 1.00 0.00 H new ATOM 0 HA THR A 57 -4.998 3.741 0.013 1.00 0.00 H new ATOM 0 HB THR A 57 -2.893 4.701 0.448 1.00 0.00 H new ATOM 0 HG1 THR A 57 -3.305 2.617 1.561 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.372 5.951 2.519 1.00 0.00 H new ATOM 0 HG22 THR A 57 -3.746 6.683 1.658 1.00 0.00 H new ATOM 0 HG23 THR A 57 -4.032 5.680 3.100 1.00 0.00 H new ATOM 850 N TYR A 58 -5.799 2.385 2.034 1.00 0.00 N ATOM 851 CA TYR A 58 -6.547 1.670 3.106 1.00 0.00 C ATOM 852 C TYR A 58 -6.192 2.273 4.473 1.00 0.00 C ATOM 853 O TYR A 58 -5.082 2.724 4.677 1.00 0.00 O ATOM 854 CB TYR A 58 -6.172 0.187 3.088 1.00 0.00 C ATOM 855 CG TYR A 58 -7.428 -0.649 3.007 1.00 0.00 C ATOM 856 CD1 TYR A 58 -8.183 -0.667 1.827 1.00 0.00 C ATOM 857 CD2 TYR A 58 -7.840 -1.406 4.111 1.00 0.00 C ATOM 858 CE1 TYR A 58 -9.347 -1.442 1.751 1.00 0.00 C ATOM 859 CE2 TYR A 58 -9.004 -2.180 4.034 1.00 0.00 C ATOM 860 CZ TYR A 58 -9.757 -2.198 2.855 1.00 0.00 C ATOM 861 OH TYR A 58 -10.903 -2.963 2.779 1.00 0.00 O ATOM 0 H TYR A 58 -5.355 1.784 1.339 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.618 1.776 2.932 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -5.525 -0.025 2.237 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.610 -0.068 3.986 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -7.867 -0.083 0.975 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -7.260 -1.393 5.022 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.928 -1.456 0.841 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -9.321 -2.764 4.886 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.823 -3.599 2.037 1.00 0.00 H new ATOM 871 N PRO A 59 -7.142 2.227 5.384 1.00 0.00 N ATOM 872 CA PRO A 59 -8.503 1.755 5.090 1.00 0.00 C ATOM 873 C PRO A 59 -9.237 2.776 4.210 1.00 0.00 C ATOM 874 O PRO A 59 -8.758 3.867 3.975 1.00 0.00 O ATOM 875 CB PRO A 59 -9.184 1.647 6.461 1.00 0.00 C ATOM 876 CG PRO A 59 -8.212 2.267 7.510 1.00 0.00 C ATOM 877 CD PRO A 59 -6.912 2.635 6.772 1.00 0.00 C ATOM 0 HA PRO A 59 -8.507 0.807 4.552 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -10.137 2.176 6.460 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.398 0.606 6.703 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -8.656 3.150 7.969 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.010 1.558 8.313 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.706 3.703 6.842 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.054 2.117 7.200 1.00 0.00 H new ATOM 885 N LEU A 60 -10.393 2.424 3.720 1.00 0.00 N ATOM 886 CA LEU A 60 -11.162 3.363 2.854 1.00 0.00 C ATOM 887 C LEU A 60 -12.606 3.439 3.360 1.00 0.00 C ATOM 888 O LEU A 60 -13.033 2.597 4.124 1.00 0.00 O ATOM 889 CB LEU A 60 -11.147 2.840 1.414 1.00 0.00 C ATOM 890 CG LEU A 60 -9.837 3.243 0.734 1.00 0.00 C ATOM 891 CD1 LEU A 60 -9.811 2.687 -0.689 1.00 0.00 C ATOM 892 CD2 LEU A 60 -9.729 4.770 0.685 1.00 0.00 C ATOM 0 H LEU A 60 -10.841 1.522 3.883 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.713 4.356 2.885 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.252 1.755 1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -11.995 3.244 0.861 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.998 2.839 1.300 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.878 2.973 -1.175 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -9.884 1.600 -0.656 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -10.652 3.090 -1.253 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -8.795 5.053 0.200 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.568 5.176 0.121 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -9.747 5.169 1.699 1.00 0.00 H new ATOM 904 N PRO A 61 -13.320 4.446 2.922 1.00 0.00 N ATOM 905 CA PRO A 61 -14.715 4.633 3.329 1.00 0.00 C ATOM 906 C PRO A 61 -15.523 3.376 3.021 1.00 0.00 C ATOM 907 O PRO A 61 -15.847 2.602 3.899 1.00 0.00 O ATOM 908 CB PRO A 61 -15.210 5.838 2.509 1.00 0.00 C ATOM 909 CG PRO A 61 -13.980 6.409 1.740 1.00 0.00 C ATOM 910 CD PRO A 61 -12.795 5.458 1.996 1.00 0.00 C ATOM 0 HA PRO A 61 -14.822 4.811 4.399 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -15.992 5.535 1.813 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -15.641 6.597 3.162 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -14.193 6.479 0.673 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -13.745 7.416 2.085 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -12.446 5.003 1.069 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -11.948 5.989 2.429 1.00 0.00 H new ATOM 918 N ASN A 62 -15.837 3.167 1.789 1.00 0.00 N ATOM 919 CA ASN A 62 -16.616 1.951 1.412 1.00 0.00 C ATOM 920 C ASN A 62 -16.906 1.967 -0.088 1.00 0.00 C ATOM 921 O ASN A 62 -18.004 1.678 -0.519 1.00 0.00 O ATOM 922 CB ASN A 62 -17.939 1.922 2.186 1.00 0.00 C ATOM 923 CG ASN A 62 -18.100 0.558 2.863 1.00 0.00 C ATOM 924 OD1 ASN A 62 -17.792 -0.463 2.278 1.00 0.00 O ATOM 925 ND2 ASN A 62 -18.575 0.497 4.078 1.00 0.00 N ATOM 0 H ASN A 62 -15.592 3.783 1.014 1.00 0.00 H new ATOM 0 HA ASN A 62 -16.032 1.064 1.659 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -17.954 2.716 2.933 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -18.774 2.106 1.509 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -18.688 -0.407 4.537 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -18.833 1.353 4.568 1.00 0.00 H new ATOM 932 N LYS A 63 -15.931 2.295 -0.891 1.00 0.00 N ATOM 933 CA LYS A 63 -16.165 2.316 -2.362 1.00 0.00 C ATOM 934 C LYS A 63 -16.681 0.955 -2.807 1.00 0.00 C ATOM 935 O LYS A 63 -17.372 0.832 -3.799 1.00 0.00 O ATOM 936 CB LYS A 63 -14.857 2.632 -3.100 1.00 0.00 C ATOM 937 CG LYS A 63 -13.666 2.059 -2.323 1.00 0.00 C ATOM 938 CD LYS A 63 -12.908 3.197 -1.634 1.00 0.00 C ATOM 939 CE LYS A 63 -12.134 4.003 -2.680 1.00 0.00 C ATOM 940 NZ LYS A 63 -11.867 5.371 -2.155 1.00 0.00 N ATOM 0 H LYS A 63 -14.988 2.548 -0.594 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.900 3.086 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -14.885 2.209 -4.104 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -14.744 3.710 -3.212 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -14.014 1.339 -1.582 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -13.001 1.523 -3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.606 3.845 -1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.221 2.793 -0.890 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.195 3.503 -2.918 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.707 4.062 -3.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.334 6.074 -2.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.239 5.450 -1.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.842 5.546 -2.148 1.00 0.00 H new ATOM 954 N SER A 64 -16.353 -0.062 -2.077 1.00 0.00 N ATOM 955 CA SER A 64 -16.818 -1.430 -2.441 1.00 0.00 C ATOM 956 C SER A 64 -16.059 -2.470 -1.624 1.00 0.00 C ATOM 957 O SER A 64 -16.527 -3.570 -1.408 1.00 0.00 O ATOM 958 CB SER A 64 -16.570 -1.680 -3.929 1.00 0.00 C ATOM 959 OG SER A 64 -17.788 -2.070 -4.550 1.00 0.00 O ATOM 0 H SER A 64 -15.778 -0.011 -1.236 1.00 0.00 H new ATOM 0 HA SER A 64 -17.884 -1.510 -2.229 1.00 0.00 H new ATOM 0 HB2 SER A 64 -16.181 -0.778 -4.401 1.00 0.00 H new ATOM 0 HB3 SER A 64 -15.817 -2.458 -4.058 1.00 0.00 H new ATOM 0 HG SER A 64 -17.632 -2.229 -5.504 1.00 0.00 H new ATOM 965 N CYS A 65 -14.891 -2.136 -1.175 1.00 0.00 N ATOM 966 CA CYS A 65 -14.093 -3.105 -0.377 1.00 0.00 C ATOM 967 C CYS A 65 -14.715 -3.259 1.011 1.00 0.00 C ATOM 968 O CYS A 65 -15.614 -2.498 1.324 1.00 0.00 O ATOM 969 CB CYS A 65 -12.658 -2.596 -0.242 1.00 0.00 C ATOM 970 SG CYS A 65 -11.589 -3.959 0.274 1.00 0.00 S ATOM 971 OXT CYS A 65 -14.281 -4.139 1.738 1.00 0.00 O ATOM 0 H CYS A 65 -14.448 -1.229 -1.325 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.088 -4.072 -0.880 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.314 -2.188 -1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -12.614 -1.787 0.487 1.00 0.00 H new TER 976 CYS A 65