USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 295 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -131:sc= 0.0298 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 18:sc= 1.05 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.995 USER MOD Single : A 14 LYS NZ :NH3+ -129:sc=-0.00948 (180deg=-0.941) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -137:sc= 0.714 (180deg=-0.0878) USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -63:sc= 0.895 USER MOD Single : A 28 CYS SG : rot 86:sc= 0.387 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00423 USER MOD Single : A 30 GLN : amide:sc= -2.81 K(o=-2.8,f=-8.7!) USER MOD Single : A 32 GLN : amide:sc= -0.471 K(o=-0.47,f=-2.2!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 29:sc= 1.09 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 13.147 -5.381 12.088 1.00 0.00 N ATOM 2 CA GLY A 1 13.581 -6.454 11.214 1.00 0.00 C ATOM 3 C GLY A 1 12.421 -7.148 10.528 1.00 0.00 C ATOM 4 O GLY A 1 11.389 -6.531 10.263 1.00 0.00 O ATOM 0 H1 GLY A 1 13.703 -4.525 11.889 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.139 -5.186 11.924 1.00 0.00 H new ATOM 0 H3 GLY A 1 13.288 -5.662 13.079 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.258 -6.053 10.460 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.146 -7.184 11.793 1.00 0.00 H new ATOM 8 N SER A 2 12.590 -8.434 10.238 1.00 0.00 N ATOM 9 CA SER A 2 11.550 -9.211 9.574 1.00 0.00 C ATOM 10 C SER A 2 11.903 -10.695 9.565 1.00 0.00 C ATOM 11 O SER A 2 13.073 -11.067 9.659 1.00 0.00 O ATOM 12 CB SER A 2 11.351 -8.715 8.140 1.00 0.00 C ATOM 13 OG SER A 2 12.486 -8.997 7.340 1.00 0.00 O ATOM 0 H SER A 2 13.437 -8.960 10.452 1.00 0.00 H new ATOM 0 HA SER A 2 10.622 -9.079 10.130 1.00 0.00 H new ATOM 0 HB2 SER A 2 10.470 -9.189 7.707 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.164 -7.641 8.146 1.00 0.00 H new ATOM 0 HG SER A 2 12.333 -8.672 6.428 1.00 0.00 H new ATOM 19 N SER A 3 10.882 -11.539 9.452 1.00 0.00 N ATOM 20 CA SER A 3 11.082 -12.983 9.436 1.00 0.00 C ATOM 21 C SER A 3 11.765 -13.422 8.144 1.00 0.00 C ATOM 22 O SER A 3 11.602 -12.795 7.098 1.00 0.00 O ATOM 23 CB SER A 3 9.743 -13.707 9.589 1.00 0.00 C ATOM 24 OG SER A 3 9.896 -15.105 9.414 1.00 0.00 O ATOM 0 H SER A 3 9.908 -11.247 9.370 1.00 0.00 H new ATOM 0 HA SER A 3 11.726 -13.245 10.275 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.327 -13.504 10.576 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.032 -13.322 8.858 1.00 0.00 H new ATOM 0 HG SER A 3 9.026 -15.545 9.518 1.00 0.00 H new ATOM 30 N GLY A 4 12.531 -14.506 8.225 1.00 0.00 N ATOM 31 CA GLY A 4 13.228 -15.011 7.056 1.00 0.00 C ATOM 32 C GLY A 4 12.392 -14.913 5.795 1.00 0.00 C ATOM 33 O GLY A 4 12.474 -13.926 5.064 1.00 0.00 O ATOM 0 H GLY A 4 12.681 -15.043 9.079 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.154 -14.452 6.919 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.506 -16.051 7.224 1.00 0.00 H new ATOM 37 N SER A 5 11.586 -15.939 5.539 1.00 0.00 N ATOM 38 CA SER A 5 10.736 -15.966 4.355 1.00 0.00 C ATOM 39 C SER A 5 9.266 -15.823 4.738 1.00 0.00 C ATOM 40 O SER A 5 8.535 -16.810 4.817 1.00 0.00 O ATOM 41 CB SER A 5 10.949 -17.267 3.578 1.00 0.00 C ATOM 42 OG SER A 5 10.714 -17.078 2.194 1.00 0.00 O ATOM 0 H SER A 5 11.504 -16.762 6.136 1.00 0.00 H new ATOM 0 HA SER A 5 11.011 -15.123 3.721 1.00 0.00 H new ATOM 0 HB2 SER A 5 11.967 -17.624 3.732 1.00 0.00 H new ATOM 0 HB3 SER A 5 10.280 -18.037 3.962 1.00 0.00 H new ATOM 0 HG SER A 5 10.858 -17.923 1.719 1.00 0.00 H new ATOM 48 N SER A 6 8.841 -14.586 4.975 1.00 0.00 N ATOM 49 CA SER A 6 7.459 -14.313 5.353 1.00 0.00 C ATOM 50 C SER A 6 7.108 -12.849 5.106 1.00 0.00 C ATOM 51 O SER A 6 7.977 -11.979 5.123 1.00 0.00 O ATOM 52 CB SER A 6 7.233 -14.662 6.826 1.00 0.00 C ATOM 53 OG SER A 6 7.085 -16.060 7.001 1.00 0.00 O ATOM 0 H SER A 6 9.433 -13.758 4.912 1.00 0.00 H new ATOM 0 HA SER A 6 6.809 -14.934 4.736 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.074 -14.305 7.421 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.343 -14.150 7.192 1.00 0.00 H new ATOM 0 HG SER A 6 7.429 -16.527 6.211 1.00 0.00 H new ATOM 59 N GLY A 7 5.825 -12.585 4.875 1.00 0.00 N ATOM 60 CA GLY A 7 5.379 -11.227 4.628 1.00 0.00 C ATOM 61 C GLY A 7 4.920 -11.019 3.198 1.00 0.00 C ATOM 62 O GLY A 7 5.586 -10.340 2.415 1.00 0.00 O ATOM 0 H GLY A 7 5.087 -13.288 4.855 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.561 -10.987 5.307 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.191 -10.535 4.850 1.00 0.00 H new ATOM 66 N THR A 8 3.777 -11.606 2.854 1.00 0.00 N ATOM 67 CA THR A 8 3.231 -11.484 1.509 1.00 0.00 C ATOM 68 C THR A 8 1.708 -11.426 1.538 1.00 0.00 C ATOM 69 O THR A 8 1.084 -11.742 2.550 1.00 0.00 O ATOM 70 CB THR A 8 3.671 -12.659 0.615 1.00 0.00 C ATOM 71 OG1 THR A 8 3.166 -13.891 1.141 1.00 0.00 O ATOM 72 CG2 THR A 8 5.188 -12.727 0.520 1.00 0.00 C ATOM 0 H THR A 8 3.212 -12.170 3.489 1.00 0.00 H new ATOM 0 HA THR A 8 3.620 -10.555 1.093 1.00 0.00 H new ATOM 0 HB THR A 8 3.266 -12.498 -0.384 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.449 -14.633 0.566 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.476 -13.564 -0.116 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.568 -11.799 0.092 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.609 -12.867 1.516 1.00 0.00 H new ATOM 80 N GLY A 9 1.114 -11.021 0.419 1.00 0.00 N ATOM 81 CA GLY A 9 -0.332 -10.929 0.338 1.00 0.00 C ATOM 82 C GLY A 9 -0.871 -11.428 -0.989 1.00 0.00 C ATOM 83 O GLY A 9 -0.119 -11.588 -1.950 1.00 0.00 O ATOM 0 H GLY A 9 1.609 -10.755 -0.433 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.776 -11.508 1.148 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.636 -9.892 0.484 1.00 0.00 H new ATOM 87 N GLU A 10 -2.176 -11.675 -1.040 1.00 0.00 N ATOM 88 CA GLU A 10 -2.813 -12.161 -2.258 1.00 0.00 C ATOM 89 C GLU A 10 -3.776 -11.120 -2.821 1.00 0.00 C ATOM 90 O GLU A 10 -4.948 -11.408 -3.065 1.00 0.00 O ATOM 91 CB GLU A 10 -3.561 -13.467 -1.983 1.00 0.00 C ATOM 92 CG GLU A 10 -4.609 -13.349 -0.889 1.00 0.00 C ATOM 93 CD GLU A 10 -4.014 -13.449 0.502 1.00 0.00 C ATOM 94 OE1 GLU A 10 -3.081 -14.257 0.691 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.482 -12.720 1.402 1.00 0.00 O ATOM 0 H GLU A 10 -2.812 -11.547 -0.253 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.033 -12.346 -2.996 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.043 -13.800 -2.902 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.841 -14.236 -1.704 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.129 -12.396 -0.990 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -5.354 -14.134 -1.019 1.00 0.00 H new ATOM 102 N LYS A 11 -3.273 -9.907 -3.025 1.00 0.00 N ATOM 103 CA LYS A 11 -4.086 -8.821 -3.560 1.00 0.00 C ATOM 104 C LYS A 11 -3.307 -8.017 -4.596 1.00 0.00 C ATOM 105 O LYS A 11 -2.100 -7.807 -4.475 1.00 0.00 O ATOM 106 CB LYS A 11 -4.552 -7.900 -2.430 1.00 0.00 C ATOM 107 CG LYS A 11 -5.818 -8.377 -1.740 1.00 0.00 C ATOM 108 CD LYS A 11 -6.409 -7.296 -0.851 1.00 0.00 C ATOM 109 CE LYS A 11 -7.899 -7.509 -0.630 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.170 -8.716 0.199 1.00 0.00 N ATOM 0 H LYS A 11 -2.305 -9.651 -2.828 1.00 0.00 H new ATOM 0 HA LYS A 11 -4.958 -9.259 -4.046 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.756 -7.814 -1.691 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.722 -6.902 -2.833 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.552 -8.675 -2.489 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -5.597 -9.261 -1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.894 -7.292 0.110 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.243 -6.319 -1.305 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.323 -6.631 -0.143 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.398 -7.611 -1.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.196 -8.826 0.327 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.788 -9.558 -0.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.715 -8.608 1.128 1.00 0.00 H new ATOM 124 N PRO A 12 -4.011 -7.555 -5.640 1.00 0.00 N ATOM 125 CA PRO A 12 -3.406 -6.766 -6.716 1.00 0.00 C ATOM 126 C PRO A 12 -2.994 -5.373 -6.252 1.00 0.00 C ATOM 127 O PRO A 12 -1.924 -4.879 -6.611 1.00 0.00 O ATOM 128 CB PRO A 12 -4.522 -6.673 -7.760 1.00 0.00 C ATOM 129 CG PRO A 12 -5.782 -6.834 -6.982 1.00 0.00 C ATOM 130 CD PRO A 12 -5.453 -7.768 -5.850 1.00 0.00 C ATOM 0 HA PRO A 12 -2.490 -7.224 -7.091 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.498 -5.716 -8.281 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.422 -7.451 -8.517 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.134 -5.873 -6.606 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.577 -7.242 -7.606 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.029 -7.533 -4.955 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -5.673 -8.804 -6.107 1.00 0.00 H new ATOM 138 N TYR A 13 -3.848 -4.744 -5.453 1.00 0.00 N ATOM 139 CA TYR A 13 -3.574 -3.406 -4.941 1.00 0.00 C ATOM 140 C TYR A 13 -2.908 -3.474 -3.570 1.00 0.00 C ATOM 141 O TYR A 13 -3.413 -2.920 -2.593 1.00 0.00 O ATOM 142 CB TYR A 13 -4.868 -2.595 -4.854 1.00 0.00 C ATOM 143 CG TYR A 13 -5.847 -3.126 -3.831 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.682 -4.196 -4.129 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.936 -2.559 -2.566 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.578 -4.684 -3.198 1.00 0.00 C ATOM 147 CE2 TYR A 13 -6.828 -3.041 -1.628 1.00 0.00 C ATOM 148 CZ TYR A 13 -7.648 -4.103 -1.949 1.00 0.00 C ATOM 149 OH TYR A 13 -8.538 -4.586 -1.018 1.00 0.00 O ATOM 0 H TYR A 13 -4.737 -5.139 -5.145 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.891 -2.912 -5.632 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.624 -1.562 -4.609 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.348 -2.585 -5.833 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.629 -4.654 -5.106 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.297 -1.727 -2.311 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.220 -5.516 -3.447 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.883 -2.589 -0.649 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.460 -4.067 -0.191 1.00 0.00 H new ATOM 159 N LYS A 14 -1.771 -4.157 -3.505 1.00 0.00 N ATOM 160 CA LYS A 14 -1.033 -4.297 -2.255 1.00 0.00 C ATOM 161 C LYS A 14 0.288 -3.535 -2.315 1.00 0.00 C ATOM 162 O LYS A 14 0.868 -3.361 -3.387 1.00 0.00 O ATOM 163 CB LYS A 14 -0.768 -5.775 -1.958 1.00 0.00 C ATOM 164 CG LYS A 14 -0.477 -6.059 -0.495 1.00 0.00 C ATOM 165 CD LYS A 14 -0.286 -7.545 -0.242 1.00 0.00 C ATOM 166 CE LYS A 14 1.146 -7.977 -0.515 1.00 0.00 C ATOM 167 NZ LYS A 14 1.337 -8.401 -1.930 1.00 0.00 N ATOM 0 H LYS A 14 -1.340 -4.623 -4.303 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.640 -3.875 -1.454 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.634 -6.360 -2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.076 -6.112 -2.560 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.419 -5.519 -0.190 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.297 -5.687 0.119 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.546 -7.776 0.791 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.966 -8.114 -0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.823 -7.154 -0.288 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.410 -8.800 0.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.796 -9.334 -1.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.413 -8.458 -2.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.936 -7.708 -2.422 1.00 0.00 H new ATOM 181 N CYS A 15 0.758 -3.084 -1.157 1.00 0.00 N ATOM 182 CA CYS A 15 2.010 -2.342 -1.076 1.00 0.00 C ATOM 183 C CYS A 15 3.202 -3.255 -1.352 1.00 0.00 C ATOM 184 O CYS A 15 3.442 -4.217 -0.623 1.00 0.00 O ATOM 185 CB CYS A 15 2.157 -1.697 0.303 1.00 0.00 C ATOM 186 SG CYS A 15 3.425 -0.390 0.381 1.00 0.00 S ATOM 0 H CYS A 15 0.290 -3.220 -0.261 1.00 0.00 H new ATOM 0 HA CYS A 15 1.989 -1.560 -1.835 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.197 -1.275 0.599 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.403 -2.471 1.030 1.00 0.00 H new ATOM 191 N MET A 16 3.945 -2.945 -2.410 1.00 0.00 N ATOM 192 CA MET A 16 5.112 -3.736 -2.782 1.00 0.00 C ATOM 193 C MET A 16 6.365 -3.218 -2.083 1.00 0.00 C ATOM 194 O MET A 16 7.233 -3.996 -1.689 1.00 0.00 O ATOM 195 CB MET A 16 5.312 -3.708 -4.298 1.00 0.00 C ATOM 196 CG MET A 16 5.580 -2.318 -4.851 1.00 0.00 C ATOM 197 SD MET A 16 5.907 -2.326 -6.624 1.00 0.00 S ATOM 198 CE MET A 16 5.368 -0.678 -7.075 1.00 0.00 C ATOM 0 H MET A 16 3.759 -2.152 -3.024 1.00 0.00 H new ATOM 0 HA MET A 16 4.939 -4.764 -2.465 1.00 0.00 H new ATOM 0 HB2 MET A 16 6.146 -4.360 -4.558 1.00 0.00 H new ATOM 0 HB3 MET A 16 4.424 -4.117 -4.781 1.00 0.00 H new ATOM 0 HG2 MET A 16 4.721 -1.678 -4.647 1.00 0.00 H new ATOM 0 HG3 MET A 16 6.433 -1.882 -4.330 1.00 0.00 H new ATOM 0 HE1 MET A 16 5.508 -0.530 -8.146 1.00 0.00 H new ATOM 0 HE2 MET A 16 4.313 -0.560 -6.827 1.00 0.00 H new ATOM 0 HE3 MET A 16 5.955 0.059 -6.527 1.00 0.00 H new ATOM 208 N GLU A 17 6.451 -1.900 -1.933 1.00 0.00 N ATOM 209 CA GLU A 17 7.599 -1.279 -1.282 1.00 0.00 C ATOM 210 C GLU A 17 8.033 -2.084 -0.060 1.00 0.00 C ATOM 211 O GLU A 17 9.223 -2.317 0.154 1.00 0.00 O ATOM 212 CB GLU A 17 7.265 0.156 -0.868 1.00 0.00 C ATOM 213 CG GLU A 17 8.487 0.991 -0.526 1.00 0.00 C ATOM 214 CD GLU A 17 8.162 2.463 -0.365 1.00 0.00 C ATOM 215 OE1 GLU A 17 7.137 2.909 -0.923 1.00 0.00 O ATOM 216 OE2 GLU A 17 8.932 3.169 0.318 1.00 0.00 O ATOM 0 H GLU A 17 5.740 -1.242 -2.253 1.00 0.00 H new ATOM 0 HA GLU A 17 8.423 -1.261 -1.996 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.719 0.641 -1.677 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.600 0.131 -0.005 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.931 0.618 0.397 1.00 0.00 H new ATOM 0 HG3 GLU A 17 9.235 0.872 -1.310 1.00 0.00 H new ATOM 223 N CYS A 18 7.059 -2.507 0.739 1.00 0.00 N ATOM 224 CA CYS A 18 7.338 -3.285 1.940 1.00 0.00 C ATOM 225 C CYS A 18 6.750 -4.688 1.827 1.00 0.00 C ATOM 226 O CYS A 18 7.414 -5.677 2.134 1.00 0.00 O ATOM 227 CB CYS A 18 6.770 -2.579 3.173 1.00 0.00 C ATOM 228 SG CYS A 18 4.950 -2.511 3.218 1.00 0.00 S ATOM 0 H CYS A 18 6.069 -2.324 0.576 1.00 0.00 H new ATOM 0 HA CYS A 18 8.420 -3.371 2.045 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.126 -3.090 4.067 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.162 -1.563 3.209 1.00 0.00 H new ATOM 233 N GLY A 19 5.498 -4.766 1.385 1.00 0.00 N ATOM 234 CA GLY A 19 4.842 -6.052 1.239 1.00 0.00 C ATOM 235 C GLY A 19 3.937 -6.378 2.411 1.00 0.00 C ATOM 236 O GLY A 19 3.934 -7.503 2.909 1.00 0.00 O ATOM 0 H GLY A 19 4.927 -3.962 1.126 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.256 -6.055 0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.597 -6.832 1.139 1.00 0.00 H new ATOM 240 N LYS A 20 3.168 -5.389 2.855 1.00 0.00 N ATOM 241 CA LYS A 20 2.255 -5.574 3.976 1.00 0.00 C ATOM 242 C LYS A 20 0.810 -5.653 3.494 1.00 0.00 C ATOM 243 O LYS A 20 0.404 -4.914 2.597 1.00 0.00 O ATOM 244 CB LYS A 20 2.407 -4.428 4.979 1.00 0.00 C ATOM 245 CG LYS A 20 1.482 -4.542 6.178 1.00 0.00 C ATOM 246 CD LYS A 20 1.895 -3.596 7.293 1.00 0.00 C ATOM 247 CE LYS A 20 0.979 -3.724 8.501 1.00 0.00 C ATOM 248 NZ LYS A 20 -0.421 -3.331 8.179 1.00 0.00 N ATOM 0 H LYS A 20 3.159 -4.451 2.455 1.00 0.00 H new ATOM 0 HA LYS A 20 2.508 -6.514 4.466 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.439 -4.397 5.329 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.214 -3.483 4.470 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.459 -4.321 5.872 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.489 -5.567 6.548 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.922 -3.808 7.590 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.875 -2.570 6.927 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.994 -4.753 8.861 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.355 -3.098 9.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.804 -2.749 8.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.433 -2.785 7.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.004 -4.185 8.067 1.00 0.00 H new ATOM 262 N ALA A 21 0.038 -6.551 4.096 1.00 0.00 N ATOM 263 CA ALA A 21 -1.362 -6.723 3.730 1.00 0.00 C ATOM 264 C ALA A 21 -2.267 -5.853 4.596 1.00 0.00 C ATOM 265 O ALA A 21 -1.985 -5.625 5.772 1.00 0.00 O ATOM 266 CB ALA A 21 -1.763 -8.186 3.849 1.00 0.00 C ATOM 0 H ALA A 21 0.359 -7.171 4.840 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.482 -6.408 2.694 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.811 -8.300 3.573 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.145 -8.788 3.183 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.621 -8.520 4.877 1.00 0.00 H new ATOM 272 N PHE A 22 -3.354 -5.368 4.006 1.00 0.00 N ATOM 273 CA PHE A 22 -4.300 -4.521 4.723 1.00 0.00 C ATOM 274 C PHE A 22 -5.735 -4.977 4.477 1.00 0.00 C ATOM 275 O PHE A 22 -6.119 -5.271 3.346 1.00 0.00 O ATOM 276 CB PHE A 22 -4.137 -3.061 4.294 1.00 0.00 C ATOM 277 CG PHE A 22 -2.710 -2.592 4.296 1.00 0.00 C ATOM 278 CD1 PHE A 22 -1.903 -2.781 3.186 1.00 0.00 C ATOM 279 CD2 PHE A 22 -2.175 -1.962 5.408 1.00 0.00 C ATOM 280 CE1 PHE A 22 -0.590 -2.350 3.184 1.00 0.00 C ATOM 281 CE2 PHE A 22 -0.863 -1.528 5.412 1.00 0.00 C ATOM 282 CZ PHE A 22 -0.069 -1.724 4.299 1.00 0.00 C ATOM 0 H PHE A 22 -3.602 -5.547 3.033 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.088 -4.606 5.789 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.551 -2.936 3.293 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.721 -2.427 4.962 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.305 -3.271 2.312 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.791 -1.808 6.282 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.028 -2.503 2.311 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.459 -1.036 6.284 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.957 -1.388 4.301 1.00 0.00 H new ATOM 292 N GLY A 23 -6.523 -5.035 5.546 1.00 0.00 N ATOM 293 CA GLY A 23 -7.906 -5.458 5.426 1.00 0.00 C ATOM 294 C GLY A 23 -8.685 -4.618 4.433 1.00 0.00 C ATOM 295 O GLY A 23 -9.266 -5.146 3.485 1.00 0.00 O ATOM 0 H GLY A 23 -6.228 -4.797 6.493 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.938 -6.503 5.117 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.387 -5.400 6.403 1.00 0.00 H new ATOM 299 N ASP A 24 -8.697 -3.308 4.650 1.00 0.00 N ATOM 300 CA ASP A 24 -9.411 -2.393 3.766 1.00 0.00 C ATOM 301 C ASP A 24 -8.438 -1.473 3.035 1.00 0.00 C ATOM 302 O ASP A 24 -7.312 -1.263 3.484 1.00 0.00 O ATOM 303 CB ASP A 24 -10.417 -1.562 4.563 1.00 0.00 C ATOM 304 CG ASP A 24 -11.478 -0.934 3.680 1.00 0.00 C ATOM 305 OD1 ASP A 24 -11.823 -1.541 2.645 1.00 0.00 O ATOM 306 OD2 ASP A 24 -11.961 0.166 4.023 1.00 0.00 O ATOM 0 H ASP A 24 -8.221 -2.855 5.430 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.947 -2.986 3.025 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -10.897 -2.196 5.309 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -9.888 -0.778 5.104 1.00 0.00 H new ATOM 311 N ASN A 25 -8.880 -0.929 1.906 1.00 0.00 N ATOM 312 CA ASN A 25 -8.047 -0.033 1.112 1.00 0.00 C ATOM 313 C ASN A 25 -7.806 1.281 1.849 1.00 0.00 C ATOM 314 O ASN A 25 -6.687 1.793 1.876 1.00 0.00 O ATOM 315 CB ASN A 25 -8.704 0.242 -0.242 1.00 0.00 C ATOM 316 CG ASN A 25 -7.691 0.573 -1.320 1.00 0.00 C ATOM 317 OD1 ASN A 25 -6.566 0.980 -1.026 1.00 0.00 O ATOM 318 ND2 ASN A 25 -8.085 0.399 -2.576 1.00 0.00 N ATOM 0 H ASN A 25 -9.810 -1.093 1.520 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.085 -0.520 0.949 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.282 -0.631 -0.546 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.406 1.070 -0.141 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.446 0.605 -3.344 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.027 0.060 -2.773 1.00 0.00 H new ATOM 325 N SER A 26 -8.864 1.821 2.446 1.00 0.00 N ATOM 326 CA SER A 26 -8.769 3.077 3.181 1.00 0.00 C ATOM 327 C SER A 26 -7.527 3.096 4.066 1.00 0.00 C ATOM 328 O SER A 26 -6.712 4.016 3.994 1.00 0.00 O ATOM 329 CB SER A 26 -10.021 3.290 4.034 1.00 0.00 C ATOM 330 OG SER A 26 -11.130 3.654 3.230 1.00 0.00 O ATOM 0 H SER A 26 -9.797 1.408 2.435 1.00 0.00 H new ATOM 0 HA SER A 26 -8.690 3.888 2.457 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.250 2.377 4.583 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.833 4.068 4.774 1.00 0.00 H new ATOM 0 HG SER A 26 -11.918 3.783 3.798 1.00 0.00 H new ATOM 336 N SER A 27 -7.389 2.072 4.903 1.00 0.00 N ATOM 337 CA SER A 27 -6.249 1.971 5.807 1.00 0.00 C ATOM 338 C SER A 27 -4.937 2.138 5.046 1.00 0.00 C ATOM 339 O SER A 27 -4.060 2.898 5.460 1.00 0.00 O ATOM 340 CB SER A 27 -6.263 0.624 6.531 1.00 0.00 C ATOM 341 OG SER A 27 -5.948 -0.436 5.645 1.00 0.00 O ATOM 0 H SER A 27 -8.053 1.301 4.974 1.00 0.00 H new ATOM 0 HA SER A 27 -6.328 2.772 6.543 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.546 0.641 7.351 1.00 0.00 H new ATOM 0 HB3 SER A 27 -7.246 0.454 6.971 1.00 0.00 H new ATOM 0 HG SER A 27 -6.637 -0.497 4.950 1.00 0.00 H new ATOM 347 N CYS A 28 -4.810 1.424 3.933 1.00 0.00 N ATOM 348 CA CYS A 28 -3.605 1.492 3.114 1.00 0.00 C ATOM 349 C CYS A 28 -3.372 2.911 2.607 1.00 0.00 C ATOM 350 O CYS A 28 -2.286 3.470 2.769 1.00 0.00 O ATOM 351 CB CYS A 28 -3.711 0.526 1.933 1.00 0.00 C ATOM 352 SG CYS A 28 -2.153 0.257 1.057 1.00 0.00 S ATOM 0 H CYS A 28 -5.527 0.791 3.577 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.757 1.204 3.735 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.083 -0.433 2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.450 0.909 1.229 1.00 0.00 H new ATOM 0 HG CYS A 28 -1.485 -0.692 1.642 1.00 0.00 H new ATOM 358 N THR A 29 -4.397 3.490 1.990 1.00 0.00 N ATOM 359 CA THR A 29 -4.303 4.843 1.456 1.00 0.00 C ATOM 360 C THR A 29 -3.426 5.723 2.339 1.00 0.00 C ATOM 361 O THR A 29 -2.714 6.597 1.846 1.00 0.00 O ATOM 362 CB THR A 29 -5.694 5.492 1.323 1.00 0.00 C ATOM 363 OG1 THR A 29 -6.587 4.603 0.643 1.00 0.00 O ATOM 364 CG2 THR A 29 -5.606 6.808 0.566 1.00 0.00 C ATOM 0 H THR A 29 -5.303 3.043 1.848 1.00 0.00 H new ATOM 0 HA THR A 29 -3.852 4.762 0.467 1.00 0.00 H new ATOM 0 HB THR A 29 -6.075 5.692 2.325 1.00 0.00 H new ATOM 0 HG1 THR A 29 -7.469 5.022 0.564 1.00 0.00 H new ATOM 0 HG21 THR A 29 -6.600 7.248 0.484 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.949 7.493 1.102 1.00 0.00 H new ATOM 0 HG23 THR A 29 -5.206 6.628 -0.432 1.00 0.00 H new ATOM 372 N GLN A 30 -3.483 5.486 3.646 1.00 0.00 N ATOM 373 CA GLN A 30 -2.693 6.258 4.597 1.00 0.00 C ATOM 374 C GLN A 30 -1.289 5.679 4.736 1.00 0.00 C ATOM 375 O GLN A 30 -0.299 6.411 4.714 1.00 0.00 O ATOM 376 CB GLN A 30 -3.384 6.286 5.962 1.00 0.00 C ATOM 377 CG GLN A 30 -2.425 6.482 7.125 1.00 0.00 C ATOM 378 CD GLN A 30 -1.790 7.858 7.132 1.00 0.00 C ATOM 379 OE1 GLN A 30 -1.270 8.321 6.116 1.00 0.00 O ATOM 380 NE2 GLN A 30 -1.828 8.522 8.281 1.00 0.00 N ATOM 0 H GLN A 30 -4.068 4.766 4.070 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.610 7.277 4.219 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.121 7.089 5.970 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.928 5.352 6.104 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.960 6.328 8.062 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.642 5.725 7.077 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.269 8.101 9.099 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.416 9.453 8.346 1.00 0.00 H new ATOM 389 N HIS A 31 -1.211 4.359 4.879 1.00 0.00 N ATOM 390 CA HIS A 31 0.073 3.681 5.021 1.00 0.00 C ATOM 391 C HIS A 31 1.114 4.286 4.083 1.00 0.00 C ATOM 392 O HIS A 31 2.278 4.441 4.452 1.00 0.00 O ATOM 393 CB HIS A 31 -0.081 2.187 4.735 1.00 0.00 C ATOM 394 CG HIS A 31 1.213 1.499 4.431 1.00 0.00 C ATOM 395 ND1 HIS A 31 1.957 0.837 5.385 1.00 0.00 N ATOM 396 CD2 HIS A 31 1.895 1.370 3.269 1.00 0.00 C ATOM 397 CE1 HIS A 31 3.041 0.333 4.824 1.00 0.00 C ATOM 398 NE2 HIS A 31 3.028 0.642 3.540 1.00 0.00 N ATOM 0 H HIS A 31 -2.021 3.739 4.900 1.00 0.00 H new ATOM 0 HA HIS A 31 0.414 3.814 6.048 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.545 1.707 5.596 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.760 2.055 3.893 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.709 0.750 6.370 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.603 1.766 2.308 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.808 -0.235 5.329 1.00 0.00 H new ATOM 406 N GLN A 32 0.686 4.623 2.871 1.00 0.00 N ATOM 407 CA GLN A 32 1.582 5.209 1.881 1.00 0.00 C ATOM 408 C GLN A 32 2.377 6.364 2.482 1.00 0.00 C ATOM 409 O GLN A 32 3.582 6.480 2.262 1.00 0.00 O ATOM 410 CB GLN A 32 0.787 5.697 0.669 1.00 0.00 C ATOM 411 CG GLN A 32 1.639 5.909 -0.572 1.00 0.00 C ATOM 412 CD GLN A 32 2.095 4.605 -1.197 1.00 0.00 C ATOM 413 OE1 GLN A 32 2.898 3.873 -0.618 1.00 0.00 O ATOM 414 NE2 GLN A 32 1.583 4.306 -2.385 1.00 0.00 N ATOM 0 H GLN A 32 -0.275 4.501 2.551 1.00 0.00 H new ATOM 0 HA GLN A 32 2.283 4.438 1.560 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.004 4.973 0.443 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.291 6.634 0.923 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.070 6.480 -1.306 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.512 6.507 -0.311 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.920 4.941 -2.829 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.852 3.441 -2.853 1.00 0.00 H new ATOM 423 N ARG A 33 1.693 7.215 3.240 1.00 0.00 N ATOM 424 CA ARG A 33 2.335 8.361 3.871 1.00 0.00 C ATOM 425 C ARG A 33 3.629 7.946 4.565 1.00 0.00 C ATOM 426 O ARG A 33 4.669 8.584 4.397 1.00 0.00 O ATOM 427 CB ARG A 33 1.388 9.012 4.881 1.00 0.00 C ATOM 428 CG ARG A 33 0.450 10.037 4.264 1.00 0.00 C ATOM 429 CD ARG A 33 1.062 11.429 4.275 1.00 0.00 C ATOM 430 NE ARG A 33 0.066 12.466 4.023 1.00 0.00 N ATOM 431 CZ ARG A 33 0.361 13.757 3.910 1.00 0.00 C ATOM 432 NH1 ARG A 33 1.617 14.165 4.024 1.00 0.00 N ATOM 433 NH2 ARG A 33 -0.601 14.641 3.680 1.00 0.00 N ATOM 0 H ARG A 33 0.695 7.132 3.432 1.00 0.00 H new ATOM 0 HA ARG A 33 2.577 9.084 3.092 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.796 8.235 5.364 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.978 9.495 5.660 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.217 9.749 3.239 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.491 10.048 4.813 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.537 11.609 5.240 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.845 11.487 3.519 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.910 12.184 3.928 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.359 13.488 4.199 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.841 15.156 3.937 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.568 14.330 3.590 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.373 15.632 3.593 1.00 0.00 H new ATOM 447 N LEU A 34 3.557 6.874 5.346 1.00 0.00 N ATOM 448 CA LEU A 34 4.722 6.373 6.067 1.00 0.00 C ATOM 449 C LEU A 34 5.857 6.040 5.104 1.00 0.00 C ATOM 450 O LEU A 34 7.030 6.064 5.478 1.00 0.00 O ATOM 451 CB LEU A 34 4.349 5.132 6.881 1.00 0.00 C ATOM 452 CG LEU A 34 4.488 3.791 6.161 1.00 0.00 C ATOM 453 CD1 LEU A 34 5.886 3.225 6.352 1.00 0.00 C ATOM 454 CD2 LEU A 34 3.440 2.807 6.660 1.00 0.00 C ATOM 0 H LEU A 34 2.704 6.335 5.496 1.00 0.00 H new ATOM 0 HA LEU A 34 5.062 7.156 6.745 1.00 0.00 H new ATOM 0 HB2 LEU A 34 4.972 5.108 7.775 1.00 0.00 H new ATOM 0 HB3 LEU A 34 3.317 5.237 7.214 1.00 0.00 H new ATOM 0 HG LEU A 34 4.327 3.954 5.095 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.966 2.270 5.832 1.00 0.00 H new ATOM 0 HD12 LEU A 34 6.619 3.922 5.946 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.076 3.077 7.415 1.00 0.00 H new ATOM 0 HD21 LEU A 34 3.554 1.858 6.137 1.00 0.00 H new ATOM 0 HD22 LEU A 34 3.570 2.649 7.731 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.445 3.209 6.471 1.00 0.00 H new ATOM 466 N HIS A 35 5.500 5.733 3.861 1.00 0.00 N ATOM 467 CA HIS A 35 6.489 5.398 2.842 1.00 0.00 C ATOM 468 C HIS A 35 7.025 6.659 2.170 1.00 0.00 C ATOM 469 O HIS A 35 7.680 6.591 1.130 1.00 0.00 O ATOM 470 CB HIS A 35 5.878 4.468 1.794 1.00 0.00 C ATOM 471 CG HIS A 35 6.031 3.014 2.122 1.00 0.00 C ATOM 472 ND1 HIS A 35 7.065 2.520 2.888 1.00 0.00 N ATOM 473 CD2 HIS A 35 5.272 1.946 1.783 1.00 0.00 C ATOM 474 CE1 HIS A 35 6.937 1.211 3.006 1.00 0.00 C ATOM 475 NE2 HIS A 35 5.856 0.837 2.345 1.00 0.00 N ATOM 0 H HIS A 35 4.534 5.709 3.535 1.00 0.00 H new ATOM 0 HA HIS A 35 7.319 4.887 3.330 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.818 4.699 1.689 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.344 4.665 0.829 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.813 3.079 3.300 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.374 1.963 1.183 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.603 0.557 3.550 1.00 0.00 H new ATOM 483 N THR A 36 6.740 7.810 2.771 1.00 0.00 N ATOM 484 CA THR A 36 7.191 9.086 2.230 1.00 0.00 C ATOM 485 C THR A 36 8.291 9.692 3.094 1.00 0.00 C ATOM 486 O THR A 36 8.031 10.554 3.933 1.00 0.00 O ATOM 487 CB THR A 36 6.029 10.091 2.118 1.00 0.00 C ATOM 488 OG1 THR A 36 4.974 9.535 1.326 1.00 0.00 O ATOM 489 CG2 THR A 36 6.501 11.398 1.498 1.00 0.00 C ATOM 0 H THR A 36 6.199 7.885 3.632 1.00 0.00 H new ATOM 0 HA THR A 36 7.585 8.885 1.234 1.00 0.00 H new ATOM 0 HB THR A 36 5.659 10.297 3.122 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.239 10.180 1.261 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.663 12.092 1.429 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.283 11.834 2.120 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.896 11.206 0.500 1.00 0.00 H new ATOM 497 N GLY A 37 9.522 9.236 2.883 1.00 0.00 N ATOM 498 CA GLY A 37 10.643 9.745 3.651 1.00 0.00 C ATOM 499 C GLY A 37 11.919 8.965 3.402 1.00 0.00 C ATOM 500 O GLY A 37 12.226 8.614 2.263 1.00 0.00 O ATOM 0 H GLY A 37 9.763 8.523 2.194 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.806 10.793 3.399 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.399 9.707 4.713 1.00 0.00 H new ATOM 504 N GLN A 38 12.663 8.694 4.470 1.00 0.00 N ATOM 505 CA GLN A 38 13.913 7.951 4.360 1.00 0.00 C ATOM 506 C GLN A 38 13.706 6.482 4.712 1.00 0.00 C ATOM 507 O GLN A 38 14.104 5.592 3.959 1.00 0.00 O ATOM 508 CB GLN A 38 14.975 8.562 5.277 1.00 0.00 C ATOM 509 CG GLN A 38 16.318 7.853 5.209 1.00 0.00 C ATOM 510 CD GLN A 38 17.104 8.211 3.963 1.00 0.00 C ATOM 511 OE1 GLN A 38 17.594 9.332 3.824 1.00 0.00 O ATOM 512 NE2 GLN A 38 17.229 7.257 3.047 1.00 0.00 N ATOM 0 H GLN A 38 12.422 8.977 5.420 1.00 0.00 H new ATOM 0 HA GLN A 38 14.254 8.013 3.327 1.00 0.00 H new ATOM 0 HB2 GLN A 38 15.113 9.610 5.011 1.00 0.00 H new ATOM 0 HB3 GLN A 38 14.613 8.539 6.305 1.00 0.00 H new ATOM 0 HG2 GLN A 38 16.905 8.110 6.091 1.00 0.00 H new ATOM 0 HG3 GLN A 38 16.157 6.775 5.236 1.00 0.00 H new ATOM 0 HE21 GLN A 38 16.807 6.342 3.203 1.00 0.00 H new ATOM 0 HE22 GLN A 38 17.747 7.440 2.188 1.00 0.00 H new ATOM 521 N ARG A 39 13.082 6.235 5.859 1.00 0.00 N ATOM 522 CA ARG A 39 12.824 4.873 6.310 1.00 0.00 C ATOM 523 C ARG A 39 14.127 4.160 6.660 1.00 0.00 C ATOM 524 O ARG A 39 14.424 3.075 6.160 1.00 0.00 O ATOM 525 CB ARG A 39 12.075 4.088 5.231 1.00 0.00 C ATOM 526 CG ARG A 39 11.523 2.758 5.717 1.00 0.00 C ATOM 527 CD ARG A 39 10.268 2.364 4.955 1.00 0.00 C ATOM 528 NE ARG A 39 10.572 1.890 3.607 1.00 0.00 N ATOM 529 CZ ARG A 39 10.984 0.657 3.338 1.00 0.00 C ATOM 530 NH1 ARG A 39 11.140 -0.223 4.317 1.00 0.00 N ATOM 531 NH2 ARG A 39 11.241 0.300 2.086 1.00 0.00 N ATOM 0 H ARG A 39 12.746 6.960 6.493 1.00 0.00 H new ATOM 0 HA ARG A 39 12.206 4.925 7.206 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.253 4.697 4.855 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.747 3.908 4.392 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.280 1.983 5.598 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.298 2.823 6.782 1.00 0.00 H new ATOM 0 HD2 ARG A 39 9.741 1.583 5.504 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.596 3.220 4.895 1.00 0.00 H new ATOM 0 HE ARG A 39 10.462 2.542 2.830 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.943 0.046 5.281 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.457 -1.169 4.106 1.00 0.00 H new ATOM 0 HH21 ARG A 39 11.122 0.973 1.329 1.00 0.00 H new ATOM 0 HH22 ARG A 39 11.558 -0.648 1.881 1.00 0.00 H new ATOM 545 N PRO A 40 14.925 4.783 7.541 1.00 0.00 N ATOM 546 CA PRO A 40 16.209 4.227 7.977 1.00 0.00 C ATOM 547 C PRO A 40 16.036 2.994 8.858 1.00 0.00 C ATOM 548 O PRO A 40 16.687 1.971 8.644 1.00 0.00 O ATOM 549 CB PRO A 40 16.837 5.371 8.777 1.00 0.00 C ATOM 550 CG PRO A 40 15.681 6.181 9.252 1.00 0.00 C ATOM 551 CD PRO A 40 14.634 6.079 8.177 1.00 0.00 C ATOM 0 HA PRO A 40 16.816 3.893 7.136 1.00 0.00 H new ATOM 0 HB2 PRO A 40 17.425 4.993 9.613 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.509 5.965 8.157 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.303 5.802 10.202 1.00 0.00 H new ATOM 0 HG3 PRO A 40 15.972 7.218 9.416 1.00 0.00 H new ATOM 0 HD2 PRO A 40 13.627 6.106 8.593 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.707 6.901 7.465 1.00 0.00 H new ATOM 559 N SER A 41 15.156 3.097 9.848 1.00 0.00 N ATOM 560 CA SER A 41 14.901 1.991 10.763 1.00 0.00 C ATOM 561 C SER A 41 13.408 1.687 10.846 1.00 0.00 C ATOM 562 O SER A 41 12.578 2.464 10.376 1.00 0.00 O ATOM 563 CB SER A 41 15.444 2.318 12.156 1.00 0.00 C ATOM 564 OG SER A 41 14.847 3.494 12.673 1.00 0.00 O ATOM 0 H SER A 41 14.607 3.936 10.037 1.00 0.00 H new ATOM 0 HA SER A 41 15.413 1.109 10.378 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.252 1.483 12.830 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.525 2.447 12.107 1.00 0.00 H new ATOM 0 HG SER A 41 15.209 3.680 13.564 1.00 0.00 H new ATOM 570 N GLY A 42 13.074 0.549 11.447 1.00 0.00 N ATOM 571 CA GLY A 42 11.682 0.161 11.580 1.00 0.00 C ATOM 572 C GLY A 42 11.519 -1.201 12.225 1.00 0.00 C ATOM 573 O GLY A 42 11.318 -2.211 11.550 1.00 0.00 O ATOM 0 H GLY A 42 13.743 -0.111 11.844 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.155 0.907 12.175 1.00 0.00 H new ATOM 0 HA3 GLY A 42 11.215 0.151 10.595 1.00 0.00 H new ATOM 577 N PRO A 43 11.609 -1.242 13.563 1.00 0.00 N ATOM 578 CA PRO A 43 11.474 -2.485 14.327 1.00 0.00 C ATOM 579 C PRO A 43 10.048 -3.026 14.308 1.00 0.00 C ATOM 580 O PRO A 43 9.183 -2.547 15.041 1.00 0.00 O ATOM 581 CB PRO A 43 11.870 -2.073 15.747 1.00 0.00 C ATOM 582 CG PRO A 43 11.584 -0.612 15.812 1.00 0.00 C ATOM 583 CD PRO A 43 11.848 -0.077 14.431 1.00 0.00 C ATOM 0 HA PRO A 43 12.087 -3.286 13.914 1.00 0.00 H new ATOM 0 HB2 PRO A 43 11.296 -2.622 16.493 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.923 -2.279 15.940 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.552 -0.429 16.111 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.221 -0.122 16.549 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.182 0.750 14.186 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.868 0.295 14.332 1.00 0.00 H new ATOM 591 N SER A 44 9.810 -4.026 13.466 1.00 0.00 N ATOM 592 CA SER A 44 8.488 -4.629 13.349 1.00 0.00 C ATOM 593 C SER A 44 8.571 -5.990 12.664 1.00 0.00 C ATOM 594 O SER A 44 9.257 -6.149 11.655 1.00 0.00 O ATOM 595 CB SER A 44 7.551 -3.708 12.566 1.00 0.00 C ATOM 596 OG SER A 44 7.001 -2.707 13.406 1.00 0.00 O ATOM 0 H SER A 44 10.516 -4.436 12.854 1.00 0.00 H new ATOM 0 HA SER A 44 8.090 -4.770 14.354 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.097 -3.240 11.747 1.00 0.00 H new ATOM 0 HB3 SER A 44 6.748 -4.295 12.120 1.00 0.00 H new ATOM 0 HG SER A 44 7.625 -2.514 14.136 1.00 0.00 H new ATOM 602 N SER A 45 7.866 -6.970 13.221 1.00 0.00 N ATOM 603 CA SER A 45 7.861 -8.319 12.668 1.00 0.00 C ATOM 604 C SER A 45 6.454 -8.726 12.240 1.00 0.00 C ATOM 605 O SER A 45 5.589 -8.982 13.076 1.00 0.00 O ATOM 606 CB SER A 45 8.403 -9.316 13.693 1.00 0.00 C ATOM 607 OG SER A 45 9.802 -9.163 13.863 1.00 0.00 O ATOM 0 H SER A 45 7.291 -6.854 14.055 1.00 0.00 H new ATOM 0 HA SER A 45 8.506 -8.327 11.789 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.899 -9.170 14.649 1.00 0.00 H new ATOM 0 HB3 SER A 45 8.182 -10.333 13.368 1.00 0.00 H new ATOM 0 HG SER A 45 10.124 -9.811 14.524 1.00 0.00 H new ATOM 613 N GLY A 46 6.233 -8.783 10.930 1.00 0.00 N ATOM 614 CA GLY A 46 4.931 -9.159 10.413 1.00 0.00 C ATOM 615 C GLY A 46 4.101 -7.959 10.003 1.00 0.00 C ATOM 616 O GLY A 46 3.741 -7.157 10.863 1.00 0.00 O ATOM 0 H GLY A 46 6.933 -8.575 10.218 1.00 0.00 H new ATOM 0 HA2 GLY A 46 5.061 -9.817 9.554 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.393 -9.727 11.172 1.00 0.00 H new TER 620 GLY A 46 HETATM 621 ZN ZN A 181 4.284 -0.410 2.476 1.00 0.00 ZN