USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 496 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 4 LYS NZ :NH3+ 177:sc= -1.41 (180deg=-0.767) USER MOD Set 1.2: A 68 HIS : no HD1:sc= -1.74! K(o=-3.1!,f=1.3) USER MOD Set 2.1: A 13 ASN : amide:sc= -0.583 K(o=-0.58,f=-3.7!) USER MOD Set 2.2: A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 149:sc= 0.11 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= -0.0648 X(o=-0.065,f=-0.011) USER MOD Single : A 5 THR OG1 : rot -89:sc= -2.6! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -67:sc= 1.01 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0155 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -4.86! C(o=-4.9!,f=-3.7!) USER MOD Single : A 26 LYS NZ :NH3+ -160:sc= -0.0243 (180deg=-0.281) USER MOD Single : A 28 SER OG : rot 180:sc= -2.06! USER MOD Single : A 30 THR OG1 : rot 180:sc= -1.79! USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0219) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 65:sc= 1.16 USER MOD Single : A 63 THR OG1 : rot 77:sc= 0.81 USER MOD Single : A 65 ASN : amide:sc= -3.8! C(o=-3.8!,f=-4.4!) USER MOD Single : A 67 ASN : amide:sc= -14.3! C(o=-14!,f=-18!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.854 11.164 -3.703 1.00 0.00 N ATOM 2 CA MET A 1 9.191 10.968 -2.264 1.00 0.00 C ATOM 3 C MET A 1 9.712 9.557 -2.047 1.00 0.00 C ATOM 4 O MET A 1 9.939 8.810 -2.977 1.00 0.00 O ATOM 5 CB MET A 1 7.938 11.146 -1.410 1.00 0.00 C ATOM 6 CG MET A 1 7.690 12.636 -1.182 1.00 0.00 C ATOM 7 SD MET A 1 6.733 12.866 0.337 1.00 0.00 S ATOM 8 CE MET A 1 7.894 13.981 1.166 1.00 0.00 C ATOM 0 H1 MET A 1 8.067 11.839 -3.786 1.00 0.00 H new ATOM 0 H2 MET A 1 9.684 11.537 -4.206 1.00 0.00 H new ATOM 0 H3 MET A 1 8.575 10.254 -4.121 1.00 0.00 H new ATOM 0 HA MET A 1 9.948 11.700 -1.981 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.079 10.694 -1.906 1.00 0.00 H new ATOM 0 HB3 MET A 1 8.059 10.635 -0.455 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.640 13.166 -1.109 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.152 13.060 -2.030 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.498 14.258 2.143 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.853 13.479 1.292 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.031 14.878 0.562 1.00 0.00 H new ATOM 20 N GLN A 2 9.877 9.181 -0.814 1.00 0.00 N ATOM 21 CA GLN A 2 10.349 7.821 -0.515 1.00 0.00 C ATOM 22 C GLN A 2 9.322 7.156 0.390 1.00 0.00 C ATOM 23 O GLN A 2 9.102 7.576 1.508 1.00 0.00 O ATOM 24 CB GLN A 2 11.707 7.879 0.186 1.00 0.00 C ATOM 25 CG GLN A 2 12.631 8.836 -0.569 1.00 0.00 C ATOM 26 CD GLN A 2 12.800 10.125 0.237 1.00 0.00 C ATOM 27 OE1 GLN A 2 13.409 10.123 1.287 1.00 0.00 O ATOM 28 NE2 GLN A 2 12.284 11.235 -0.217 1.00 0.00 N ATOM 0 H GLN A 2 9.702 9.768 0.001 1.00 0.00 H new ATOM 0 HA GLN A 2 10.466 7.251 -1.436 1.00 0.00 H new ATOM 0 HB2 GLN A 2 11.582 8.214 1.216 1.00 0.00 H new ATOM 0 HB3 GLN A 2 12.150 6.884 0.226 1.00 0.00 H new ATOM 0 HG2 GLN A 2 13.601 8.367 -0.733 1.00 0.00 H new ATOM 0 HG3 GLN A 2 12.215 9.061 -1.551 1.00 0.00 H new ATOM 0 HE21 GLN A 2 11.772 11.236 -1.099 1.00 0.00 H new ATOM 0 HE22 GLN A 2 12.393 12.101 0.311 1.00 0.00 H new ATOM 37 N CYS A 3 8.681 6.129 -0.081 1.00 0.00 N ATOM 38 CA CYS A 3 7.672 5.452 0.766 1.00 0.00 C ATOM 39 C CYS A 3 7.995 3.948 0.797 1.00 0.00 C ATOM 40 O CYS A 3 8.977 3.513 0.233 1.00 0.00 O ATOM 41 CB CYS A 3 6.257 5.718 0.211 1.00 0.00 C ATOM 42 SG CYS A 3 5.787 4.444 -0.984 1.00 0.00 S ATOM 0 H CYS A 3 8.812 5.731 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 3 7.701 5.841 1.784 1.00 0.00 H new ATOM 0 HB2 CYS A 3 5.538 5.738 1.030 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.226 6.698 -0.264 1.00 0.00 H new ATOM 47 N LYS A 4 7.188 3.148 1.445 1.00 0.00 N ATOM 48 CA LYS A 4 7.484 1.683 1.487 1.00 0.00 C ATOM 49 C LYS A 4 6.408 0.916 0.714 1.00 0.00 C ATOM 50 O LYS A 4 5.341 0.637 1.225 1.00 0.00 O ATOM 51 CB LYS A 4 7.519 1.201 2.940 1.00 0.00 C ATOM 52 CG LYS A 4 8.964 0.874 3.324 1.00 0.00 C ATOM 53 CD LYS A 4 9.058 0.622 4.829 1.00 0.00 C ATOM 54 CE LYS A 4 10.517 0.367 5.212 1.00 0.00 C ATOM 55 NZ LYS A 4 10.624 0.203 6.688 1.00 0.00 N ATOM 0 H LYS A 4 6.346 3.440 1.942 1.00 0.00 H new ATOM 0 HA LYS A 4 8.455 1.502 1.027 1.00 0.00 H new ATOM 0 HB2 LYS A 4 7.119 1.970 3.601 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.889 0.319 3.059 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.305 -0.005 2.777 1.00 0.00 H new ATOM 0 HG3 LYS A 4 9.620 1.698 3.043 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.671 1.481 5.377 1.00 0.00 H new ATOM 0 HD3 LYS A 4 8.443 -0.235 5.104 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.885 -0.527 4.709 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.141 1.198 4.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.607 -0.021 6.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 10.337 1.086 7.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.002 -0.571 6.997 1.00 0.00 H new ATOM 69 N THR A 5 6.679 0.576 -0.518 1.00 0.00 N ATOM 70 CA THR A 5 5.673 -0.169 -1.331 1.00 0.00 C ATOM 71 C THR A 5 6.284 -1.477 -1.837 1.00 0.00 C ATOM 72 O THR A 5 6.256 -1.769 -3.016 1.00 0.00 O ATOM 73 CB THR A 5 5.254 0.691 -2.524 1.00 0.00 C ATOM 74 OG1 THR A 5 6.295 1.606 -2.837 1.00 0.00 O ATOM 75 CG2 THR A 5 3.981 1.463 -2.176 1.00 0.00 C ATOM 0 H THR A 5 7.555 0.782 -0.998 1.00 0.00 H new ATOM 0 HA THR A 5 4.803 -0.394 -0.714 1.00 0.00 H new ATOM 0 HB THR A 5 5.064 0.050 -3.385 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.173 2.430 -2.320 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.683 2.076 -3.027 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.183 0.760 -1.938 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.168 2.104 -1.315 1.00 0.00 H new ATOM 83 N CYS A 6 6.831 -2.271 -0.958 1.00 0.00 N ATOM 84 CA CYS A 6 7.435 -3.560 -1.397 1.00 0.00 C ATOM 85 C CYS A 6 6.313 -4.554 -1.735 1.00 0.00 C ATOM 86 O CYS A 6 5.429 -4.250 -2.512 1.00 0.00 O ATOM 87 CB CYS A 6 8.318 -4.112 -0.277 1.00 0.00 C ATOM 88 SG CYS A 6 7.349 -4.248 1.244 1.00 0.00 S ATOM 0 H CYS A 6 6.886 -2.083 0.043 1.00 0.00 H new ATOM 0 HA CYS A 6 8.049 -3.403 -2.284 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.712 -5.089 -0.558 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.174 -3.456 -0.118 1.00 0.00 H new ATOM 93 N SER A 7 6.330 -5.734 -1.170 1.00 0.00 N ATOM 94 CA SER A 7 5.254 -6.717 -1.483 1.00 0.00 C ATOM 95 C SER A 7 5.024 -7.636 -0.281 1.00 0.00 C ATOM 96 O SER A 7 5.049 -8.844 -0.401 1.00 0.00 O ATOM 97 CB SER A 7 5.671 -7.558 -2.689 1.00 0.00 C ATOM 98 OG SER A 7 4.510 -8.080 -3.321 1.00 0.00 O ATOM 0 H SER A 7 7.038 -6.056 -0.510 1.00 0.00 H new ATOM 0 HA SER A 7 4.332 -6.181 -1.708 1.00 0.00 H new ATOM 0 HB2 SER A 7 6.239 -6.949 -3.392 1.00 0.00 H new ATOM 0 HB3 SER A 7 6.323 -8.372 -2.372 1.00 0.00 H new ATOM 0 HG SER A 7 4.774 -8.619 -4.096 1.00 0.00 H new ATOM 104 N PHE A 8 4.794 -7.075 0.875 1.00 0.00 N ATOM 105 CA PHE A 8 4.557 -7.926 2.078 1.00 0.00 C ATOM 106 C PHE A 8 4.043 -7.056 3.229 1.00 0.00 C ATOM 107 O PHE A 8 3.693 -5.908 3.044 1.00 0.00 O ATOM 108 CB PHE A 8 5.861 -8.607 2.497 1.00 0.00 C ATOM 109 CG PHE A 8 5.592 -10.062 2.804 1.00 0.00 C ATOM 110 CD1 PHE A 8 5.280 -10.951 1.768 1.00 0.00 C ATOM 111 CD2 PHE A 8 5.655 -10.525 4.125 1.00 0.00 C ATOM 112 CE1 PHE A 8 5.031 -12.299 2.051 1.00 0.00 C ATOM 113 CE2 PHE A 8 5.406 -11.873 4.409 1.00 0.00 C ATOM 114 CZ PHE A 8 5.094 -12.760 3.372 1.00 0.00 C ATOM 0 H PHE A 8 4.760 -6.069 1.039 1.00 0.00 H new ATOM 0 HA PHE A 8 3.815 -8.687 1.837 1.00 0.00 H new ATOM 0 HB2 PHE A 8 6.600 -8.523 1.700 1.00 0.00 H new ATOM 0 HB3 PHE A 8 6.278 -8.110 3.373 1.00 0.00 H new ATOM 0 HD1 PHE A 8 5.231 -10.596 0.749 1.00 0.00 H new ATOM 0 HD2 PHE A 8 5.896 -9.841 4.925 1.00 0.00 H new ATOM 0 HE1 PHE A 8 4.790 -12.983 1.251 1.00 0.00 H new ATOM 0 HE2 PHE A 8 5.455 -12.228 5.428 1.00 0.00 H new ATOM 0 HZ PHE A 8 4.902 -13.800 3.591 1.00 0.00 H new ATOM 124 N TYR A 9 3.991 -7.601 4.413 1.00 0.00 N ATOM 125 CA TYR A 9 3.494 -6.812 5.580 1.00 0.00 C ATOM 126 C TYR A 9 4.616 -6.673 6.608 1.00 0.00 C ATOM 127 O TYR A 9 4.403 -6.799 7.797 1.00 0.00 O ATOM 128 CB TYR A 9 2.299 -7.526 6.232 1.00 0.00 C ATOM 129 CG TYR A 9 2.071 -8.873 5.581 1.00 0.00 C ATOM 130 CD1 TYR A 9 2.892 -9.958 5.909 1.00 0.00 C ATOM 131 CD2 TYR A 9 1.040 -9.032 4.647 1.00 0.00 C ATOM 132 CE1 TYR A 9 2.683 -11.203 5.303 1.00 0.00 C ATOM 133 CE2 TYR A 9 0.831 -10.275 4.040 1.00 0.00 C ATOM 134 CZ TYR A 9 1.652 -11.362 4.368 1.00 0.00 C ATOM 135 OH TYR A 9 1.446 -12.588 3.769 1.00 0.00 O ATOM 0 H TYR A 9 4.271 -8.559 4.625 1.00 0.00 H new ATOM 0 HA TYR A 9 3.178 -5.827 5.235 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.483 -7.657 7.298 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.404 -6.912 6.136 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.687 -9.835 6.630 1.00 0.00 H new ATOM 0 HD2 TYR A 9 0.406 -8.195 4.395 1.00 0.00 H new ATOM 0 HE1 TYR A 9 3.316 -12.040 5.556 1.00 0.00 H new ATOM 0 HE2 TYR A 9 0.037 -10.397 3.318 1.00 0.00 H new ATOM 0 HH TYR A 9 0.691 -12.526 3.147 1.00 0.00 H new ATOM 145 N THR A 10 5.812 -6.424 6.157 1.00 0.00 N ATOM 146 CA THR A 10 6.950 -6.287 7.107 1.00 0.00 C ATOM 147 C THR A 10 8.230 -6.021 6.316 1.00 0.00 C ATOM 148 O THR A 10 9.092 -6.870 6.204 1.00 0.00 O ATOM 149 CB THR A 10 7.100 -7.584 7.908 1.00 0.00 C ATOM 150 OG1 THR A 10 8.466 -7.777 8.248 1.00 0.00 O ATOM 151 CG2 THR A 10 6.608 -8.765 7.067 1.00 0.00 C ATOM 0 H THR A 10 6.051 -6.309 5.172 1.00 0.00 H new ATOM 0 HA THR A 10 6.765 -5.460 7.792 1.00 0.00 H new ATOM 0 HB THR A 10 6.507 -7.518 8.820 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.985 -7.947 7.434 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.715 -9.688 7.638 1.00 0.00 H new ATOM 0 HG22 THR A 10 5.559 -8.617 6.810 1.00 0.00 H new ATOM 0 HG23 THR A 10 7.199 -8.833 6.154 1.00 0.00 H new ATOM 159 N CYS A 11 8.359 -4.853 5.756 1.00 0.00 N ATOM 160 CA CYS A 11 9.581 -4.544 4.966 1.00 0.00 C ATOM 161 C CYS A 11 10.470 -3.570 5.747 1.00 0.00 C ATOM 162 O CYS A 11 10.209 -2.383 5.774 1.00 0.00 O ATOM 163 CB CYS A 11 9.176 -3.915 3.634 1.00 0.00 C ATOM 164 SG CYS A 11 8.578 -5.212 2.523 1.00 0.00 S ATOM 0 H CYS A 11 7.673 -4.100 5.811 1.00 0.00 H new ATOM 0 HA CYS A 11 10.136 -5.464 4.781 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.398 -3.168 3.792 1.00 0.00 H new ATOM 0 HB3 CYS A 11 10.027 -3.400 3.187 1.00 0.00 H new ATOM 169 N PRO A 12 11.505 -4.102 6.352 1.00 0.00 N ATOM 170 CA PRO A 12 12.463 -3.301 7.132 1.00 0.00 C ATOM 171 C PRO A 12 13.369 -2.524 6.179 1.00 0.00 C ATOM 172 O PRO A 12 14.056 -1.599 6.566 1.00 0.00 O ATOM 173 CB PRO A 12 13.252 -4.347 7.927 1.00 0.00 C ATOM 174 CG PRO A 12 13.094 -5.682 7.162 1.00 0.00 C ATOM 175 CD PRO A 12 11.820 -5.544 6.306 1.00 0.00 C ATOM 0 HA PRO A 12 11.994 -2.564 7.784 1.00 0.00 H new ATOM 0 HB2 PRO A 12 14.302 -4.065 8.005 1.00 0.00 H new ATOM 0 HB3 PRO A 12 12.869 -4.433 8.944 1.00 0.00 H new ATOM 0 HG2 PRO A 12 13.964 -5.876 6.535 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.008 -6.519 7.855 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.989 -5.882 5.284 1.00 0.00 H new ATOM 0 HD3 PRO A 12 11.003 -6.143 6.709 1.00 0.00 H new ATOM 183 N ASN A 13 13.362 -2.892 4.929 1.00 0.00 N ATOM 184 CA ASN A 13 14.207 -2.175 3.933 1.00 0.00 C ATOM 185 C ASN A 13 13.543 -0.837 3.593 1.00 0.00 C ATOM 186 O ASN A 13 12.955 -0.196 4.442 1.00 0.00 O ATOM 187 CB ASN A 13 14.331 -3.028 2.667 1.00 0.00 C ATOM 188 CG ASN A 13 15.652 -2.709 1.962 1.00 0.00 C ATOM 189 OD1 ASN A 13 16.127 -1.592 2.014 1.00 0.00 O ATOM 190 ND2 ASN A 13 16.267 -3.650 1.300 1.00 0.00 N ATOM 0 H ASN A 13 12.806 -3.660 4.553 1.00 0.00 H new ATOM 0 HA ASN A 13 15.201 -1.997 4.344 1.00 0.00 H new ATOM 0 HB2 ASN A 13 14.290 -4.087 2.924 1.00 0.00 H new ATOM 0 HB3 ASN A 13 13.493 -2.830 1.999 1.00 0.00 H new ATOM 0 HD21 ASN A 13 17.147 -3.448 0.826 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.868 -4.588 1.257 1.00 0.00 H new ATOM 197 N SER A 14 13.625 -0.409 2.363 1.00 0.00 N ATOM 198 CA SER A 14 12.989 0.887 1.985 1.00 0.00 C ATOM 199 C SER A 14 12.693 0.890 0.483 1.00 0.00 C ATOM 200 O SER A 14 13.090 -0.003 -0.238 1.00 0.00 O ATOM 201 CB SER A 14 13.936 2.038 2.322 1.00 0.00 C ATOM 202 OG SER A 14 15.256 1.695 1.920 1.00 0.00 O ATOM 0 H SER A 14 14.103 -0.897 1.606 1.00 0.00 H new ATOM 0 HA SER A 14 12.058 1.011 2.539 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.615 2.948 1.816 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.911 2.243 3.392 1.00 0.00 H new ATOM 0 HG SER A 14 15.865 2.432 2.134 1.00 0.00 H new ATOM 208 N GLU A 15 11.999 1.887 0.005 1.00 0.00 N ATOM 209 CA GLU A 15 11.682 1.941 -1.450 1.00 0.00 C ATOM 210 C GLU A 15 11.372 3.382 -1.862 1.00 0.00 C ATOM 211 O GLU A 15 10.241 3.828 -1.802 1.00 0.00 O ATOM 212 CB GLU A 15 10.470 1.056 -1.742 1.00 0.00 C ATOM 213 CG GLU A 15 10.241 0.987 -3.253 1.00 0.00 C ATOM 214 CD GLU A 15 8.751 0.790 -3.536 1.00 0.00 C ATOM 215 OE1 GLU A 15 8.129 0.019 -2.824 1.00 0.00 O ATOM 216 OE2 GLU A 15 8.256 1.414 -4.462 1.00 0.00 O ATOM 0 H GLU A 15 11.639 2.665 0.558 1.00 0.00 H new ATOM 0 HA GLU A 15 12.541 1.583 -2.017 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.632 0.055 -1.342 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.586 1.457 -1.247 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.594 1.903 -3.727 1.00 0.00 H new ATOM 0 HG3 GLU A 15 10.815 0.165 -3.681 1.00 0.00 H new ATOM 223 N THR A 16 12.367 4.115 -2.278 1.00 0.00 N ATOM 224 CA THR A 16 12.131 5.524 -2.696 1.00 0.00 C ATOM 225 C THR A 16 11.197 5.549 -3.909 1.00 0.00 C ATOM 226 O THR A 16 11.564 5.141 -4.994 1.00 0.00 O ATOM 227 CB THR A 16 13.464 6.180 -3.065 1.00 0.00 C ATOM 228 OG1 THR A 16 14.295 6.242 -1.914 1.00 0.00 O ATOM 229 CG2 THR A 16 13.210 7.596 -3.587 1.00 0.00 C ATOM 0 H THR A 16 13.334 3.798 -2.346 1.00 0.00 H new ATOM 0 HA THR A 16 11.673 6.073 -1.873 1.00 0.00 H new ATOM 0 HB THR A 16 13.957 5.591 -3.839 1.00 0.00 H new ATOM 0 HG1 THR A 16 15.149 6.660 -2.150 1.00 0.00 H new ATOM 0 HG21 THR A 16 14.159 8.063 -3.850 1.00 0.00 H new ATOM 0 HG22 THR A 16 12.572 7.549 -4.470 1.00 0.00 H new ATOM 0 HG23 THR A 16 12.717 8.186 -2.814 1.00 0.00 H new ATOM 237 N CYS A 17 9.992 6.022 -3.737 1.00 0.00 N ATOM 238 CA CYS A 17 9.041 6.068 -4.883 1.00 0.00 C ATOM 239 C CYS A 17 9.760 6.602 -6.126 1.00 0.00 C ATOM 240 O CYS A 17 10.779 7.255 -6.019 1.00 0.00 O ATOM 241 CB CYS A 17 7.864 6.981 -4.540 1.00 0.00 C ATOM 242 SG CYS A 17 6.620 6.046 -3.625 1.00 0.00 S ATOM 0 H CYS A 17 9.626 6.378 -2.854 1.00 0.00 H new ATOM 0 HA CYS A 17 8.670 5.063 -5.083 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.208 7.827 -3.945 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.429 7.389 -5.452 1.00 0.00 H new ATOM 247 N PRO A 18 9.209 6.290 -7.273 1.00 0.00 N ATOM 248 CA PRO A 18 9.776 6.705 -8.570 1.00 0.00 C ATOM 249 C PRO A 18 9.405 8.157 -8.907 1.00 0.00 C ATOM 250 O PRO A 18 8.474 8.718 -8.365 1.00 0.00 O ATOM 251 CB PRO A 18 9.115 5.746 -9.564 1.00 0.00 C ATOM 252 CG PRO A 18 7.813 5.244 -8.894 1.00 0.00 C ATOM 253 CD PRO A 18 7.972 5.487 -7.382 1.00 0.00 C ATOM 0 HA PRO A 18 10.865 6.666 -8.581 1.00 0.00 H new ATOM 0 HB2 PRO A 18 8.897 6.252 -10.504 1.00 0.00 H new ATOM 0 HB3 PRO A 18 9.777 4.912 -9.797 1.00 0.00 H new ATOM 0 HG2 PRO A 18 6.946 5.779 -9.283 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.654 4.186 -9.101 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.114 6.019 -6.972 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.057 4.548 -6.834 1.00 0.00 H new ATOM 261 N ASP A 19 10.127 8.754 -9.820 1.00 0.00 N ATOM 262 CA ASP A 19 9.832 10.159 -10.234 1.00 0.00 C ATOM 263 C ASP A 19 9.456 11.016 -9.023 1.00 0.00 C ATOM 264 O ASP A 19 9.785 10.705 -7.897 1.00 0.00 O ATOM 265 CB ASP A 19 8.671 10.156 -11.230 1.00 0.00 C ATOM 266 CG ASP A 19 8.984 9.194 -12.378 1.00 0.00 C ATOM 267 OD1 ASP A 19 10.135 9.135 -12.778 1.00 0.00 O ATOM 268 OD2 ASP A 19 8.067 8.532 -12.837 1.00 0.00 O ATOM 0 H ASP A 19 10.917 8.324 -10.301 1.00 0.00 H new ATOM 0 HA ASP A 19 10.725 10.582 -10.695 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.750 9.855 -10.730 1.00 0.00 H new ATOM 0 HB3 ASP A 19 8.509 11.161 -11.618 1.00 0.00 H new ATOM 273 N GLY A 20 8.767 12.101 -9.264 1.00 0.00 N ATOM 274 CA GLY A 20 8.351 13.007 -8.158 1.00 0.00 C ATOM 275 C GLY A 20 7.075 12.468 -7.521 1.00 0.00 C ATOM 276 O GLY A 20 6.016 13.053 -7.627 1.00 0.00 O ATOM 0 H GLY A 20 8.472 12.400 -10.194 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.143 13.077 -7.412 1.00 0.00 H new ATOM 0 HA3 GLY A 20 8.184 14.014 -8.540 1.00 0.00 H new ATOM 280 N LYS A 21 7.174 11.355 -6.857 1.00 0.00 N ATOM 281 CA LYS A 21 5.980 10.767 -6.206 1.00 0.00 C ATOM 282 C LYS A 21 5.708 11.521 -4.911 1.00 0.00 C ATOM 283 O LYS A 21 6.214 12.607 -4.711 1.00 0.00 O ATOM 284 CB LYS A 21 6.246 9.302 -5.886 1.00 0.00 C ATOM 285 CG LYS A 21 5.468 8.408 -6.851 1.00 0.00 C ATOM 286 CD LYS A 21 4.002 8.846 -6.904 1.00 0.00 C ATOM 287 CE LYS A 21 3.694 9.424 -8.286 1.00 0.00 C ATOM 288 NZ LYS A 21 2.259 9.824 -8.353 1.00 0.00 N ATOM 0 H LYS A 21 8.037 10.825 -6.737 1.00 0.00 H new ATOM 0 HA LYS A 21 5.120 10.842 -6.872 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.313 9.092 -5.962 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.951 9.086 -4.859 1.00 0.00 H new ATOM 0 HG2 LYS A 21 5.909 8.463 -7.846 1.00 0.00 H new ATOM 0 HG3 LYS A 21 5.534 7.368 -6.530 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.350 7.997 -6.699 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.806 9.592 -6.134 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.332 10.286 -8.481 1.00 0.00 H new ATOM 0 HE3 LYS A 21 3.912 8.685 -9.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 2.052 10.217 -9.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.658 8.992 -8.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.065 10.543 -7.627 1.00 0.00 H new ATOM 302 N ASN A 22 4.914 10.978 -4.027 1.00 0.00 N ATOM 303 CA ASN A 22 4.641 11.732 -2.769 1.00 0.00 C ATOM 304 C ASN A 22 4.131 10.836 -1.630 1.00 0.00 C ATOM 305 O ASN A 22 4.211 11.214 -0.478 1.00 0.00 O ATOM 306 CB ASN A 22 3.597 12.813 -3.062 1.00 0.00 C ATOM 307 CG ASN A 22 4.271 13.992 -3.769 1.00 0.00 C ATOM 308 OD1 ASN A 22 4.769 14.895 -3.127 1.00 0.00 O ATOM 309 ND2 ASN A 22 4.308 14.022 -5.075 1.00 0.00 N ATOM 0 H ASN A 22 4.454 10.072 -4.116 1.00 0.00 H new ATOM 0 HA ASN A 22 5.584 12.166 -2.436 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.802 12.406 -3.687 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.134 13.148 -2.134 1.00 0.00 H new ATOM 0 HD21 ASN A 22 4.755 14.803 -5.555 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.890 13.264 -5.615 1.00 0.00 H new ATOM 316 N ILE A 23 3.586 9.677 -1.898 1.00 0.00 N ATOM 317 CA ILE A 23 3.076 8.861 -0.753 1.00 0.00 C ATOM 318 C ILE A 23 3.032 7.368 -1.082 1.00 0.00 C ATOM 319 O ILE A 23 3.004 6.959 -2.217 1.00 0.00 O ATOM 320 CB ILE A 23 1.635 9.308 -0.434 1.00 0.00 C ATOM 321 CG1 ILE A 23 1.644 10.452 0.584 1.00 0.00 C ATOM 322 CG2 ILE A 23 0.822 8.128 0.141 1.00 0.00 C ATOM 323 CD1 ILE A 23 0.273 10.516 1.256 1.00 0.00 C ATOM 0 H ILE A 23 3.473 9.270 -2.826 1.00 0.00 H new ATOM 0 HA ILE A 23 3.752 9.014 0.088 1.00 0.00 H new ATOM 0 HB ILE A 23 1.173 9.651 -1.360 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.423 10.290 1.329 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.868 11.397 0.089 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.193 8.459 0.361 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.790 7.319 -0.588 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.295 7.772 1.057 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.263 11.326 1.985 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -0.494 10.696 0.502 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.071 9.571 1.761 1.00 0.00 H new ATOM 335 N CYS A 24 2.911 6.570 -0.055 1.00 0.00 N ATOM 336 CA CYS A 24 2.741 5.110 -0.237 1.00 0.00 C ATOM 337 C CYS A 24 1.254 4.824 -0.120 1.00 0.00 C ATOM 338 O CYS A 24 0.527 5.575 0.498 1.00 0.00 O ATOM 339 CB CYS A 24 3.445 4.360 0.874 1.00 0.00 C ATOM 340 SG CYS A 24 4.642 3.226 0.135 1.00 0.00 S ATOM 0 H CYS A 24 2.924 6.879 0.917 1.00 0.00 H new ATOM 0 HA CYS A 24 3.152 4.799 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.948 5.059 1.542 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.722 3.808 1.475 1.00 0.00 H new ATOM 345 N VAL A 25 0.777 3.765 -0.684 1.00 0.00 N ATOM 346 CA VAL A 25 -0.674 3.501 -0.561 1.00 0.00 C ATOM 347 C VAL A 25 -0.929 2.004 -0.466 1.00 0.00 C ATOM 348 O VAL A 25 -0.917 1.286 -1.445 1.00 0.00 O ATOM 349 CB VAL A 25 -1.382 4.110 -1.765 1.00 0.00 C ATOM 350 CG1 VAL A 25 -0.801 5.504 -2.007 1.00 0.00 C ATOM 351 CG2 VAL A 25 -1.153 3.246 -3.008 1.00 0.00 C ATOM 0 H VAL A 25 1.314 3.080 -1.216 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.065 3.956 0.349 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.453 4.167 -1.571 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.294 5.960 -2.866 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.963 6.124 -1.125 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.268 5.424 -2.203 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.664 3.693 -3.861 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.085 3.185 -3.217 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.547 2.245 -2.833 1.00 0.00 H new ATOM 361 N LYS A 26 -1.162 1.525 0.722 1.00 0.00 N ATOM 362 CA LYS A 26 -1.420 0.075 0.889 1.00 0.00 C ATOM 363 C LYS A 26 -2.860 -0.129 1.351 1.00 0.00 C ATOM 364 O LYS A 26 -3.261 0.339 2.399 1.00 0.00 O ATOM 365 CB LYS A 26 -0.445 -0.517 1.911 1.00 0.00 C ATOM 366 CG LYS A 26 -0.554 0.239 3.236 1.00 0.00 C ATOM 367 CD LYS A 26 0.684 -0.049 4.084 1.00 0.00 C ATOM 368 CE LYS A 26 0.603 -1.474 4.637 1.00 0.00 C ATOM 369 NZ LYS A 26 -0.412 -1.526 5.726 1.00 0.00 N ATOM 0 H LYS A 26 -1.184 2.075 1.581 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.272 -0.434 -0.064 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -0.665 -1.573 2.066 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.575 -0.456 1.531 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.641 1.310 3.051 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.454 -0.067 3.770 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.585 0.068 3.482 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.752 0.667 4.903 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.335 -2.170 3.842 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.576 -1.784 5.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -0.241 -2.362 6.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.341 -0.667 6.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.364 -1.585 5.311 1.00 0.00 H new ATOM 383 N ARG A 27 -3.642 -0.825 0.574 1.00 0.00 N ATOM 384 CA ARG A 27 -5.061 -1.062 0.963 1.00 0.00 C ATOM 385 C ARG A 27 -5.206 -2.497 1.465 1.00 0.00 C ATOM 386 O ARG A 27 -4.319 -3.312 1.301 1.00 0.00 O ATOM 387 CB ARG A 27 -5.985 -0.841 -0.241 1.00 0.00 C ATOM 388 CG ARG A 27 -5.222 -1.094 -1.545 1.00 0.00 C ATOM 389 CD ARG A 27 -6.172 -0.930 -2.734 1.00 0.00 C ATOM 390 NE ARG A 27 -6.589 -2.272 -3.228 1.00 0.00 N ATOM 391 CZ ARG A 27 -7.848 -2.513 -3.477 1.00 0.00 C ATOM 392 NH1 ARG A 27 -8.681 -2.721 -2.495 1.00 0.00 N ATOM 393 NH2 ARG A 27 -8.275 -2.547 -4.711 1.00 0.00 N ATOM 0 H ARG A 27 -3.360 -1.240 -0.314 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.341 -0.363 1.751 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.844 -1.510 -0.178 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.373 0.178 -0.229 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.389 -0.396 -1.633 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.797 -2.098 -1.541 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.047 -0.353 -2.436 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.680 -0.374 -3.532 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.892 -3.002 -3.372 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.349 -2.696 -1.531 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.664 -2.909 -2.691 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.625 -2.385 -5.480 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.258 -2.735 -4.905 1.00 0.00 H new ATOM 407 N SER A 28 -6.315 -2.818 2.073 1.00 0.00 N ATOM 408 CA SER A 28 -6.500 -4.202 2.580 1.00 0.00 C ATOM 409 C SER A 28 -7.993 -4.539 2.651 1.00 0.00 C ATOM 410 O SER A 28 -8.786 -3.801 3.212 1.00 0.00 O ATOM 411 CB SER A 28 -5.879 -4.322 3.973 1.00 0.00 C ATOM 412 OG SER A 28 -6.886 -4.126 4.957 1.00 0.00 O ATOM 0 H SER A 28 -7.096 -2.183 2.239 1.00 0.00 H new ATOM 0 HA SER A 28 -6.010 -4.900 1.901 1.00 0.00 H new ATOM 0 HB2 SER A 28 -5.421 -5.303 4.096 1.00 0.00 H new ATOM 0 HB3 SER A 28 -5.087 -3.583 4.095 1.00 0.00 H new ATOM 0 HG SER A 28 -6.490 -4.204 5.850 1.00 0.00 H new ATOM 418 N TRP A 29 -8.366 -5.657 2.078 1.00 0.00 N ATOM 419 CA TRP A 29 -9.792 -6.087 2.096 1.00 0.00 C ATOM 420 C TRP A 29 -9.851 -7.604 2.066 1.00 0.00 C ATOM 421 O TRP A 29 -8.881 -8.261 1.766 1.00 0.00 O ATOM 422 CB TRP A 29 -10.543 -5.552 0.877 1.00 0.00 C ATOM 423 CG TRP A 29 -9.867 -5.984 -0.385 1.00 0.00 C ATOM 424 CD1 TRP A 29 -10.378 -6.869 -1.264 1.00 0.00 C ATOM 425 CD2 TRP A 29 -8.588 -5.566 -0.936 1.00 0.00 C ATOM 426 NE1 TRP A 29 -9.505 -7.026 -2.311 1.00 0.00 N ATOM 427 CE2 TRP A 29 -8.388 -6.246 -2.158 1.00 0.00 C ATOM 428 CE3 TRP A 29 -7.594 -4.677 -0.504 1.00 0.00 C ATOM 429 CZ2 TRP A 29 -7.253 -6.058 -2.922 1.00 0.00 C ATOM 430 CZ3 TRP A 29 -6.436 -4.477 -1.275 1.00 0.00 C ATOM 431 CH2 TRP A 29 -6.266 -5.166 -2.487 1.00 0.00 C ATOM 0 H TRP A 29 -7.734 -6.294 1.594 1.00 0.00 H new ATOM 0 HA TRP A 29 -10.258 -5.694 3.000 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -11.571 -5.914 0.888 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -10.588 -4.464 0.919 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -11.326 -7.375 -1.160 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.667 -7.646 -3.105 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -7.719 -4.143 0.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -7.128 -6.596 -3.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.674 -3.791 -0.934 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -5.378 -5.008 -3.081 1.00 0.00 H new ATOM 442 N THR A 30 -10.987 -8.158 2.366 1.00 0.00 N ATOM 443 CA THR A 30 -11.128 -9.637 2.356 1.00 0.00 C ATOM 444 C THR A 30 -11.799 -10.080 1.052 1.00 0.00 C ATOM 445 O THR A 30 -11.879 -11.253 0.746 1.00 0.00 O ATOM 446 CB THR A 30 -11.981 -10.067 3.549 1.00 0.00 C ATOM 447 OG1 THR A 30 -11.875 -11.472 3.727 1.00 0.00 O ATOM 448 CG2 THR A 30 -13.439 -9.689 3.293 1.00 0.00 C ATOM 0 H THR A 30 -11.832 -7.646 2.620 1.00 0.00 H new ATOM 0 HA THR A 30 -10.144 -10.101 2.426 1.00 0.00 H new ATOM 0 HB THR A 30 -11.629 -9.563 4.449 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.421 -11.747 4.493 1.00 0.00 H new ATOM 0 HG21 THR A 30 -14.049 -9.995 4.143 1.00 0.00 H new ATOM 0 HG22 THR A 30 -13.517 -8.610 3.160 1.00 0.00 H new ATOM 0 HG23 THR A 30 -13.793 -10.192 2.393 1.00 0.00 H new ATOM 456 N ALA A 31 -12.285 -9.143 0.287 1.00 0.00 N ATOM 457 CA ALA A 31 -12.961 -9.486 -0.999 1.00 0.00 C ATOM 458 C ALA A 31 -12.013 -10.279 -1.900 1.00 0.00 C ATOM 459 O ALA A 31 -10.904 -10.607 -1.525 1.00 0.00 O ATOM 460 CB ALA A 31 -13.347 -8.197 -1.726 1.00 0.00 C ATOM 0 H ALA A 31 -12.243 -8.146 0.498 1.00 0.00 H new ATOM 0 HA ALA A 31 -13.846 -10.084 -0.780 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -13.841 -8.443 -2.666 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -14.025 -7.616 -1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -12.450 -7.612 -1.930 1.00 0.00 H new ATOM 466 N VAL A 32 -12.450 -10.579 -3.093 1.00 0.00 N ATOM 467 CA VAL A 32 -11.596 -11.343 -4.042 1.00 0.00 C ATOM 468 C VAL A 32 -11.904 -10.886 -5.469 1.00 0.00 C ATOM 469 O VAL A 32 -13.046 -10.678 -5.830 1.00 0.00 O ATOM 470 CB VAL A 32 -11.891 -12.838 -3.909 1.00 0.00 C ATOM 471 CG1 VAL A 32 -13.403 -13.070 -3.976 1.00 0.00 C ATOM 472 CG2 VAL A 32 -11.210 -13.594 -5.050 1.00 0.00 C ATOM 0 H VAL A 32 -13.370 -10.325 -3.452 1.00 0.00 H new ATOM 0 HA VAL A 32 -10.545 -11.164 -3.816 1.00 0.00 H new ATOM 0 HB VAL A 32 -11.511 -13.199 -2.953 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -13.612 -14.136 -3.881 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -13.890 -12.531 -3.164 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -13.785 -12.709 -4.931 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -11.419 -14.660 -4.956 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -11.591 -13.232 -6.005 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -10.133 -13.430 -5.003 1.00 0.00 H new ATOM 482 N ARG A 33 -10.898 -10.720 -6.284 1.00 0.00 N ATOM 483 CA ARG A 33 -11.143 -10.271 -7.684 1.00 0.00 C ATOM 484 C ARG A 33 -10.895 -11.435 -8.650 1.00 0.00 C ATOM 485 O ARG A 33 -11.755 -12.266 -8.864 1.00 0.00 O ATOM 486 CB ARG A 33 -10.204 -9.108 -8.017 1.00 0.00 C ATOM 487 CG ARG A 33 -10.518 -7.918 -7.109 1.00 0.00 C ATOM 488 CD ARG A 33 -11.881 -7.335 -7.485 1.00 0.00 C ATOM 489 NE ARG A 33 -11.689 -6.076 -8.262 1.00 0.00 N ATOM 490 CZ ARG A 33 -11.300 -4.989 -7.655 1.00 0.00 C ATOM 491 NH1 ARG A 33 -11.847 -4.643 -6.523 1.00 0.00 N ATOM 492 NH2 ARG A 33 -10.364 -4.247 -8.182 1.00 0.00 N ATOM 0 H ARG A 33 -9.919 -10.875 -6.042 1.00 0.00 H new ATOM 0 HA ARG A 33 -12.177 -9.940 -7.785 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -9.167 -9.416 -7.884 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -10.320 -8.821 -9.062 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -10.521 -8.234 -6.066 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.745 -7.156 -7.209 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -12.446 -8.056 -8.075 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -12.463 -7.134 -6.585 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.862 -6.065 -9.267 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -12.579 -5.222 -6.112 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.543 -3.793 -6.048 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.937 -4.517 -9.068 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -10.060 -3.397 -7.708 1.00 0.00 H new ATOM 506 N GLY A 34 -9.729 -11.506 -9.237 1.00 0.00 N ATOM 507 CA GLY A 34 -9.442 -12.620 -10.184 1.00 0.00 C ATOM 508 C GLY A 34 -9.350 -13.931 -9.403 1.00 0.00 C ATOM 509 O GLY A 34 -10.274 -14.720 -9.385 1.00 0.00 O ATOM 0 H GLY A 34 -8.966 -10.842 -9.101 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -10.228 -12.685 -10.937 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -8.508 -12.432 -10.714 1.00 0.00 H new ATOM 513 N ASP A 35 -8.243 -14.168 -8.755 1.00 0.00 N ATOM 514 CA ASP A 35 -8.090 -15.425 -7.972 1.00 0.00 C ATOM 515 C ASP A 35 -7.305 -15.132 -6.692 1.00 0.00 C ATOM 516 O ASP A 35 -6.750 -16.019 -6.073 1.00 0.00 O ATOM 517 CB ASP A 35 -7.337 -16.461 -8.808 1.00 0.00 C ATOM 518 CG ASP A 35 -8.338 -17.294 -9.610 1.00 0.00 C ATOM 519 OD1 ASP A 35 -9.425 -17.527 -9.104 1.00 0.00 O ATOM 520 OD2 ASP A 35 -8.003 -17.684 -10.716 1.00 0.00 O ATOM 0 H ASP A 35 -7.437 -13.544 -8.734 1.00 0.00 H new ATOM 0 HA ASP A 35 -9.074 -15.816 -7.715 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.640 -15.963 -9.482 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.747 -17.108 -8.159 1.00 0.00 H new ATOM 525 N GLY A 36 -7.255 -13.891 -6.287 1.00 0.00 N ATOM 526 CA GLY A 36 -6.510 -13.541 -5.047 1.00 0.00 C ATOM 527 C GLY A 36 -7.112 -14.302 -3.860 1.00 0.00 C ATOM 528 O GLY A 36 -8.146 -14.927 -3.989 1.00 0.00 O ATOM 0 H GLY A 36 -7.699 -13.105 -6.763 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -5.456 -13.795 -5.159 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.562 -12.467 -4.869 1.00 0.00 H new ATOM 532 N PRO A 37 -6.443 -14.224 -2.739 1.00 0.00 N ATOM 533 CA PRO A 37 -6.883 -14.897 -1.503 1.00 0.00 C ATOM 534 C PRO A 37 -8.007 -14.102 -0.830 1.00 0.00 C ATOM 535 O PRO A 37 -8.647 -13.271 -1.443 1.00 0.00 O ATOM 536 CB PRO A 37 -5.625 -14.903 -0.631 1.00 0.00 C ATOM 537 CG PRO A 37 -4.721 -13.762 -1.160 1.00 0.00 C ATOM 538 CD PRO A 37 -5.186 -13.461 -2.598 1.00 0.00 C ATOM 0 HA PRO A 37 -7.281 -15.896 -1.679 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.878 -14.744 0.417 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -5.114 -15.864 -0.693 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.808 -12.876 -0.531 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -3.673 -14.061 -1.146 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -5.349 -12.394 -2.749 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.444 -13.777 -3.331 1.00 0.00 H new ATOM 546 N LYS A 38 -8.248 -14.353 0.428 1.00 0.00 N ATOM 547 CA LYS A 38 -9.326 -13.614 1.145 1.00 0.00 C ATOM 548 C LYS A 38 -8.869 -12.179 1.413 1.00 0.00 C ATOM 549 O LYS A 38 -9.322 -11.242 0.783 1.00 0.00 O ATOM 550 CB LYS A 38 -9.620 -14.310 2.475 1.00 0.00 C ATOM 551 CG LYS A 38 -11.120 -14.258 2.755 1.00 0.00 C ATOM 552 CD LYS A 38 -11.397 -14.756 4.174 1.00 0.00 C ATOM 553 CE LYS A 38 -12.854 -14.466 4.540 1.00 0.00 C ATOM 554 NZ LYS A 38 -12.935 -14.042 5.966 1.00 0.00 N ATOM 0 H LYS A 38 -7.744 -15.039 0.991 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.228 -13.600 0.532 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.282 -15.345 2.439 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -9.071 -13.824 3.282 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -11.486 -13.238 2.639 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.656 -14.873 2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.200 -15.826 4.240 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -10.728 -14.264 4.881 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -13.253 -13.684 3.894 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -13.464 -15.355 4.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.926 -13.845 6.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.570 -14.802 6.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -12.366 -13.183 6.106 1.00 0.00 H new ATOM 568 N ARG A 39 -7.971 -12.002 2.341 1.00 0.00 N ATOM 569 CA ARG A 39 -7.476 -10.636 2.653 1.00 0.00 C ATOM 570 C ARG A 39 -6.453 -10.222 1.599 1.00 0.00 C ATOM 571 O ARG A 39 -5.266 -10.424 1.755 1.00 0.00 O ATOM 572 CB ARG A 39 -6.813 -10.637 4.033 1.00 0.00 C ATOM 573 CG ARG A 39 -6.818 -9.217 4.602 1.00 0.00 C ATOM 574 CD ARG A 39 -6.956 -9.275 6.124 1.00 0.00 C ATOM 575 NE ARG A 39 -5.772 -9.970 6.704 1.00 0.00 N ATOM 576 CZ ARG A 39 -5.096 -9.415 7.673 1.00 0.00 C ATOM 577 NH1 ARG A 39 -4.786 -8.148 7.610 1.00 0.00 N ATOM 578 NH2 ARG A 39 -4.730 -10.125 8.704 1.00 0.00 N ATOM 0 H ARG A 39 -7.558 -12.749 2.899 1.00 0.00 H new ATOM 0 HA ARG A 39 -8.310 -9.934 2.652 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.346 -11.311 4.704 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -5.790 -11.006 3.957 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -5.897 -8.702 4.330 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.641 -8.646 4.174 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.035 -8.267 6.531 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.870 -9.802 6.397 1.00 0.00 H new ATOM 0 HE ARG A 39 -5.489 -10.881 6.343 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.072 -7.592 6.804 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -4.258 -7.714 8.367 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -4.972 -11.115 8.754 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.202 -9.691 9.461 1.00 0.00 H new ATOM 592 N GLU A 40 -6.907 -9.637 0.525 1.00 0.00 N ATOM 593 CA GLU A 40 -5.954 -9.203 -0.537 1.00 0.00 C ATOM 594 C GLU A 40 -5.578 -7.744 -0.300 1.00 0.00 C ATOM 595 O GLU A 40 -6.430 -6.895 -0.166 1.00 0.00 O ATOM 596 CB GLU A 40 -6.583 -9.323 -1.939 1.00 0.00 C ATOM 597 CG GLU A 40 -8.037 -9.786 -1.856 1.00 0.00 C ATOM 598 CD GLU A 40 -8.441 -10.412 -3.190 1.00 0.00 C ATOM 599 OE1 GLU A 40 -8.862 -9.674 -4.065 1.00 0.00 O ATOM 600 OE2 GLU A 40 -8.320 -11.620 -3.317 1.00 0.00 O ATOM 0 H GLU A 40 -7.890 -9.441 0.337 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.076 -9.847 -0.491 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.534 -8.359 -2.446 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.008 -10.028 -2.539 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.155 -10.510 -1.050 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -8.687 -8.942 -1.625 1.00 0.00 H new ATOM 607 N ILE A 41 -4.312 -7.442 -0.257 1.00 0.00 N ATOM 608 CA ILE A 41 -3.903 -6.028 -0.046 1.00 0.00 C ATOM 609 C ILE A 41 -3.220 -5.522 -1.313 1.00 0.00 C ATOM 610 O ILE A 41 -3.298 -6.135 -2.358 1.00 0.00 O ATOM 611 CB ILE A 41 -2.936 -5.924 1.136 1.00 0.00 C ATOM 612 CG1 ILE A 41 -1.648 -6.683 0.815 1.00 0.00 C ATOM 613 CG2 ILE A 41 -3.584 -6.519 2.386 1.00 0.00 C ATOM 614 CD1 ILE A 41 -0.448 -5.765 1.053 1.00 0.00 C ATOM 0 H ILE A 41 -3.547 -8.109 -0.358 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.784 -5.424 0.173 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.701 -4.875 1.317 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -1.570 -7.572 1.441 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.661 -7.023 -0.221 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -2.893 -6.443 3.225 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -4.498 -5.972 2.618 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -3.824 -7.567 2.207 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.472 -6.303 0.825 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.526 -4.890 0.408 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.434 -5.447 2.096 1.00 0.00 H new ATOM 626 N ARG A 42 -2.556 -4.408 -1.234 1.00 0.00 N ATOM 627 CA ARG A 42 -1.876 -3.866 -2.442 1.00 0.00 C ATOM 628 C ARG A 42 -1.004 -2.681 -2.034 1.00 0.00 C ATOM 629 O ARG A 42 -1.089 -2.202 -0.925 1.00 0.00 O ATOM 630 CB ARG A 42 -2.942 -3.407 -3.441 1.00 0.00 C ATOM 631 CG ARG A 42 -2.292 -2.607 -4.566 1.00 0.00 C ATOM 632 CD ARG A 42 -3.324 -2.339 -5.663 1.00 0.00 C ATOM 633 NE ARG A 42 -2.627 -1.943 -6.918 1.00 0.00 N ATOM 634 CZ ARG A 42 -2.455 -2.815 -7.873 1.00 0.00 C ATOM 635 NH1 ARG A 42 -3.487 -3.415 -8.402 1.00 0.00 N ATOM 636 NH2 ARG A 42 -1.251 -3.090 -8.296 1.00 0.00 N ATOM 0 H ARG A 42 -2.453 -3.848 -0.388 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.250 -4.632 -2.901 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.463 -4.271 -3.852 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.689 -2.796 -2.934 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -1.904 -1.665 -4.179 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -1.445 -3.157 -4.975 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -3.926 -3.231 -5.835 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -4.007 -1.549 -5.349 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.284 -0.989 -7.031 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -4.427 -3.202 -8.069 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.353 -4.097 -9.149 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -0.445 -2.623 -7.880 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -1.116 -3.772 -9.043 1.00 0.00 H new ATOM 650 N ARG A 43 -0.170 -2.202 -2.916 1.00 0.00 N ATOM 651 CA ARG A 43 0.697 -1.039 -2.565 1.00 0.00 C ATOM 652 C ARG A 43 0.957 -0.201 -3.819 1.00 0.00 C ATOM 653 O ARG A 43 0.973 -0.705 -4.923 1.00 0.00 O ATOM 654 CB ARG A 43 2.031 -1.525 -1.990 1.00 0.00 C ATOM 655 CG ARG A 43 1.884 -1.751 -0.484 1.00 0.00 C ATOM 656 CD ARG A 43 1.960 -3.247 -0.180 1.00 0.00 C ATOM 657 NE ARG A 43 3.142 -3.516 0.686 1.00 0.00 N ATOM 658 CZ ARG A 43 3.335 -2.807 1.764 1.00 0.00 C ATOM 659 NH1 ARG A 43 2.404 -2.743 2.677 1.00 0.00 N ATOM 660 NH2 ARG A 43 4.457 -2.162 1.929 1.00 0.00 N ATOM 0 H ARG A 43 -0.051 -2.564 -3.862 1.00 0.00 H new ATOM 0 HA ARG A 43 0.189 -0.433 -1.815 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.335 -2.450 -2.480 1.00 0.00 H new ATOM 0 HB3 ARG A 43 2.812 -0.790 -2.184 1.00 0.00 H new ATOM 0 HG2 ARG A 43 2.671 -1.220 0.052 1.00 0.00 H new ATOM 0 HG3 ARG A 43 0.933 -1.347 -0.137 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.048 -3.575 0.319 1.00 0.00 H new ATOM 0 HD3 ARG A 43 2.038 -3.814 -1.107 1.00 0.00 H new ATOM 0 HE ARG A 43 3.800 -4.254 0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.527 -3.247 2.547 1.00 0.00 H new ATOM 0 HH12 ARG A 43 2.554 -2.189 3.520 1.00 0.00 H new ATOM 0 HH21 ARG A 43 5.184 -2.212 1.215 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.607 -1.608 2.772 1.00 0.00 H new ATOM 674 N GLU A 44 1.163 1.077 -3.655 1.00 0.00 N ATOM 675 CA GLU A 44 1.424 1.951 -4.833 1.00 0.00 C ATOM 676 C GLU A 44 1.870 3.332 -4.346 1.00 0.00 C ATOM 677 O GLU A 44 1.889 3.601 -3.162 1.00 0.00 O ATOM 678 CB GLU A 44 0.142 2.090 -5.658 1.00 0.00 C ATOM 679 CG GLU A 44 0.408 1.640 -7.096 1.00 0.00 C ATOM 680 CD GLU A 44 -0.649 2.242 -8.023 1.00 0.00 C ATOM 681 OE1 GLU A 44 -1.781 1.790 -7.969 1.00 0.00 O ATOM 682 OE2 GLU A 44 -0.309 3.144 -8.770 1.00 0.00 O ATOM 0 H GLU A 44 1.162 1.554 -2.754 1.00 0.00 H new ATOM 0 HA GLU A 44 2.206 1.510 -5.451 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.653 1.487 -5.218 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -0.200 3.125 -5.647 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.403 1.955 -7.409 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.384 0.552 -7.158 1.00 0.00 H new ATOM 689 N CYS A 45 2.231 4.210 -5.242 1.00 0.00 N ATOM 690 CA CYS A 45 2.670 5.566 -4.805 1.00 0.00 C ATOM 691 C CYS A 45 1.726 6.629 -5.376 1.00 0.00 C ATOM 692 O CYS A 45 1.373 6.601 -6.539 1.00 0.00 O ATOM 693 CB CYS A 45 4.098 5.835 -5.285 1.00 0.00 C ATOM 694 SG CYS A 45 4.899 6.968 -4.128 1.00 0.00 S ATOM 0 H CYS A 45 2.241 4.049 -6.249 1.00 0.00 H new ATOM 0 HA CYS A 45 2.645 5.610 -3.716 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.657 4.901 -5.347 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.085 6.266 -6.286 1.00 0.00 H new ATOM 699 N ALA A 46 1.306 7.560 -4.560 1.00 0.00 N ATOM 700 CA ALA A 46 0.375 8.621 -5.042 1.00 0.00 C ATOM 701 C ALA A 46 0.410 9.814 -4.088 1.00 0.00 C ATOM 702 O ALA A 46 1.362 10.020 -3.364 1.00 0.00 O ATOM 703 CB ALA A 46 -1.044 8.062 -5.065 1.00 0.00 C ATOM 0 H ALA A 46 1.569 7.631 -3.577 1.00 0.00 H new ATOM 0 HA ALA A 46 0.678 8.939 -6.040 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.732 8.831 -5.416 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.086 7.204 -5.735 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.329 7.752 -4.060 1.00 0.00 H new ATOM 709 N ALA A 47 -0.641 10.586 -4.074 1.00 0.00 N ATOM 710 CA ALA A 47 -0.705 11.755 -3.152 1.00 0.00 C ATOM 711 C ALA A 47 -1.231 11.267 -1.802 1.00 0.00 C ATOM 712 O ALA A 47 -0.786 11.687 -0.754 1.00 0.00 O ATOM 713 CB ALA A 47 -1.654 12.811 -3.725 1.00 0.00 C ATOM 0 H ALA A 47 -1.463 10.457 -4.665 1.00 0.00 H new ATOM 0 HA ALA A 47 0.283 12.199 -3.034 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.699 13.665 -3.049 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -1.289 13.138 -4.699 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.650 12.383 -3.836 1.00 0.00 H new ATOM 719 N THR A 48 -2.163 10.353 -1.834 1.00 0.00 N ATOM 720 CA THR A 48 -2.723 9.780 -0.576 1.00 0.00 C ATOM 721 C THR A 48 -2.783 8.276 -0.740 1.00 0.00 C ATOM 722 O THR A 48 -1.972 7.529 -0.236 1.00 0.00 O ATOM 723 CB THR A 48 -4.156 10.275 -0.340 1.00 0.00 C ATOM 724 OG1 THR A 48 -4.650 10.879 -1.528 1.00 0.00 O ATOM 725 CG2 THR A 48 -4.165 11.294 0.799 1.00 0.00 C ATOM 0 H THR A 48 -2.566 9.974 -2.691 1.00 0.00 H new ATOM 0 HA THR A 48 -2.095 10.081 0.262 1.00 0.00 H new ATOM 0 HB THR A 48 -4.793 9.432 -0.072 1.00 0.00 H new ATOM 0 HG1 THR A 48 -5.566 11.194 -1.378 1.00 0.00 H new ATOM 0 HG21 THR A 48 -5.184 11.645 0.965 1.00 0.00 H new ATOM 0 HG22 THR A 48 -3.789 10.826 1.709 1.00 0.00 H new ATOM 0 HG23 THR A 48 -3.529 12.139 0.536 1.00 0.00 H new ATOM 733 N CYS A 49 -3.768 7.851 -1.452 1.00 0.00 N ATOM 734 CA CYS A 49 -3.983 6.407 -1.696 1.00 0.00 C ATOM 735 C CYS A 49 -4.836 6.267 -2.968 1.00 0.00 C ATOM 736 O CYS A 49 -5.281 7.263 -3.502 1.00 0.00 O ATOM 737 CB CYS A 49 -4.723 5.854 -0.476 1.00 0.00 C ATOM 738 SG CYS A 49 -3.563 5.643 0.896 1.00 0.00 S ATOM 0 H CYS A 49 -4.458 8.460 -1.891 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.050 5.861 -1.837 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.525 6.533 -0.186 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.188 4.899 -0.722 1.00 0.00 H new ATOM 743 N PRO A 50 -5.063 5.054 -3.423 1.00 0.00 N ATOM 744 CA PRO A 50 -5.886 4.829 -4.629 1.00 0.00 C ATOM 745 C PRO A 50 -7.319 5.309 -4.373 1.00 0.00 C ATOM 746 O PRO A 50 -7.612 5.798 -3.301 1.00 0.00 O ATOM 747 CB PRO A 50 -5.773 3.314 -4.867 1.00 0.00 C ATOM 748 CG PRO A 50 -5.318 2.697 -3.532 1.00 0.00 C ATOM 749 CD PRO A 50 -4.559 3.810 -2.794 1.00 0.00 C ATOM 0 HA PRO A 50 -5.562 5.382 -5.511 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -6.730 2.898 -5.181 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -5.056 3.098 -5.659 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -6.172 2.353 -2.949 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -4.677 1.831 -3.700 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -4.762 3.792 -1.723 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -3.481 3.708 -2.915 1.00 0.00 H new ATOM 757 N PRO A 51 -8.169 5.192 -5.363 1.00 0.00 N ATOM 758 CA PRO A 51 -9.563 5.653 -5.246 1.00 0.00 C ATOM 759 C PRO A 51 -10.334 4.767 -4.289 1.00 0.00 C ATOM 760 O PRO A 51 -10.916 3.771 -4.671 1.00 0.00 O ATOM 761 CB PRO A 51 -10.118 5.527 -6.657 1.00 0.00 C ATOM 762 CG PRO A 51 -9.222 4.493 -7.361 1.00 0.00 C ATOM 763 CD PRO A 51 -7.849 4.579 -6.670 1.00 0.00 C ATOM 0 HA PRO A 51 -9.638 6.669 -4.857 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -11.158 5.200 -6.642 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -10.093 6.485 -7.175 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -9.641 3.490 -7.273 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -9.137 4.711 -8.426 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -7.394 3.595 -6.553 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -7.148 5.189 -7.240 1.00 0.00 H new ATOM 771 N SER A 52 -10.352 5.127 -3.049 1.00 0.00 N ATOM 772 CA SER A 52 -11.095 4.317 -2.065 1.00 0.00 C ATOM 773 C SER A 52 -11.944 5.251 -1.206 1.00 0.00 C ATOM 774 O SER A 52 -11.693 6.437 -1.133 1.00 0.00 O ATOM 775 CB SER A 52 -10.115 3.551 -1.176 1.00 0.00 C ATOM 776 OG SER A 52 -9.242 2.782 -1.993 1.00 0.00 O ATOM 0 H SER A 52 -9.883 5.950 -2.672 1.00 0.00 H new ATOM 0 HA SER A 52 -11.734 3.601 -2.583 1.00 0.00 H new ATOM 0 HB2 SER A 52 -9.541 4.247 -0.565 1.00 0.00 H new ATOM 0 HB3 SER A 52 -10.659 2.900 -0.492 1.00 0.00 H new ATOM 0 HG SER A 52 -8.611 2.291 -1.426 1.00 0.00 H new ATOM 782 N LYS A 53 -12.932 4.734 -0.538 1.00 0.00 N ATOM 783 CA LYS A 53 -13.771 5.609 0.327 1.00 0.00 C ATOM 784 C LYS A 53 -13.326 5.430 1.778 1.00 0.00 C ATOM 785 O LYS A 53 -13.887 6.006 2.688 1.00 0.00 O ATOM 786 CB LYS A 53 -15.242 5.214 0.189 1.00 0.00 C ATOM 787 CG LYS A 53 -16.104 6.476 0.149 1.00 0.00 C ATOM 788 CD LYS A 53 -15.780 7.354 1.360 1.00 0.00 C ATOM 789 CE LYS A 53 -16.466 8.712 1.204 1.00 0.00 C ATOM 790 NZ LYS A 53 -17.933 8.555 1.421 1.00 0.00 N ATOM 0 H LYS A 53 -13.196 3.749 -0.551 1.00 0.00 H new ATOM 0 HA LYS A 53 -13.655 6.650 0.026 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -15.390 4.630 -0.720 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -15.541 4.582 1.026 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -15.918 7.027 -0.773 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -17.161 6.208 0.153 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -16.117 6.868 2.276 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -14.702 7.487 1.448 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -16.056 9.423 1.921 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -16.276 9.116 0.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -18.389 9.489 1.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -18.333 7.957 0.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -18.101 8.109 2.345 1.00 0.00 H new ATOM 804 N LEU A 54 -12.325 4.619 1.989 1.00 0.00 N ATOM 805 CA LEU A 54 -11.820 4.361 3.362 1.00 0.00 C ATOM 806 C LEU A 54 -12.707 3.323 4.043 1.00 0.00 C ATOM 807 O LEU A 54 -12.344 2.754 5.053 1.00 0.00 O ATOM 808 CB LEU A 54 -11.797 5.646 4.187 1.00 0.00 C ATOM 809 CG LEU A 54 -10.977 5.414 5.461 1.00 0.00 C ATOM 810 CD1 LEU A 54 -9.674 4.674 5.122 1.00 0.00 C ATOM 811 CD2 LEU A 54 -10.650 6.764 6.098 1.00 0.00 C ATOM 0 H LEU A 54 -11.829 4.117 1.252 1.00 0.00 H new ATOM 0 HA LEU A 54 -10.800 3.984 3.292 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -11.363 6.458 3.604 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -12.813 5.945 4.444 1.00 0.00 H new ATOM 0 HG LEU A 54 -11.555 4.807 6.158 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -9.099 4.514 6.034 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -9.910 3.711 4.668 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -9.088 5.271 4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -10.067 6.606 7.005 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -10.074 7.367 5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -11.576 7.282 6.347 1.00 0.00 H new ATOM 823 N GLY A 55 -13.852 3.039 3.486 1.00 0.00 N ATOM 824 CA GLY A 55 -14.718 2.002 4.100 1.00 0.00 C ATOM 825 C GLY A 55 -13.884 0.730 4.142 1.00 0.00 C ATOM 826 O GLY A 55 -14.040 -0.117 4.999 1.00 0.00 O ATOM 0 H GLY A 55 -14.220 3.477 2.641 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -15.030 2.297 5.102 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -15.625 1.855 3.514 1.00 0.00 H new ATOM 830 N LEU A 56 -12.955 0.630 3.229 1.00 0.00 N ATOM 831 CA LEU A 56 -12.044 -0.535 3.202 1.00 0.00 C ATOM 832 C LEU A 56 -10.848 -0.168 4.082 1.00 0.00 C ATOM 833 O LEU A 56 -11.000 0.561 5.041 1.00 0.00 O ATOM 834 CB LEU A 56 -11.589 -0.788 1.756 1.00 0.00 C ATOM 835 CG LEU A 56 -11.245 -2.272 1.508 1.00 0.00 C ATOM 836 CD1 LEU A 56 -9.869 -2.362 0.844 1.00 0.00 C ATOM 837 CD2 LEU A 56 -11.230 -3.077 2.820 1.00 0.00 C ATOM 0 H LEU A 56 -12.792 1.319 2.494 1.00 0.00 H new ATOM 0 HA LEU A 56 -12.529 -1.441 3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -12.377 -0.479 1.069 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -10.716 -0.172 1.538 1.00 0.00 H new ATOM 0 HG LEU A 56 -12.012 -2.697 0.860 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -9.619 -3.408 0.666 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -9.887 -1.826 -0.105 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -9.120 -1.916 1.498 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -10.984 -4.117 2.606 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -10.483 -2.659 3.495 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.212 -3.026 3.290 1.00 0.00 H new ATOM 849 N THR A 57 -9.660 -0.630 3.794 1.00 0.00 N ATOM 850 CA THR A 57 -8.529 -0.231 4.676 1.00 0.00 C ATOM 851 C THR A 57 -7.402 0.409 3.866 1.00 0.00 C ATOM 852 O THR A 57 -6.507 -0.266 3.409 1.00 0.00 O ATOM 853 CB THR A 57 -7.981 -1.451 5.409 1.00 0.00 C ATOM 854 OG1 THR A 57 -8.954 -1.926 6.329 1.00 0.00 O ATOM 855 CG2 THR A 57 -6.715 -1.041 6.160 1.00 0.00 C ATOM 0 H THR A 57 -9.429 -1.245 3.014 1.00 0.00 H new ATOM 0 HA THR A 57 -8.906 0.496 5.395 1.00 0.00 H new ATOM 0 HB THR A 57 -7.748 -2.244 4.698 1.00 0.00 H new ATOM 0 HG1 THR A 57 -8.604 -2.711 6.799 1.00 0.00 H new ATOM 0 HG21 THR A 57 -6.311 -1.904 6.690 1.00 0.00 H new ATOM 0 HG22 THR A 57 -5.975 -0.671 5.451 1.00 0.00 H new ATOM 0 HG23 THR A 57 -6.955 -0.255 6.876 1.00 0.00 H new ATOM 863 N VAL A 58 -7.409 1.709 3.723 1.00 0.00 N ATOM 864 CA VAL A 58 -6.303 2.374 2.982 1.00 0.00 C ATOM 865 C VAL A 58 -5.280 2.875 3.991 1.00 0.00 C ATOM 866 O VAL A 58 -5.610 3.186 5.118 1.00 0.00 O ATOM 867 CB VAL A 58 -6.783 3.591 2.178 1.00 0.00 C ATOM 868 CG1 VAL A 58 -6.213 3.517 0.766 1.00 0.00 C ATOM 869 CG2 VAL A 58 -8.306 3.646 2.093 1.00 0.00 C ATOM 0 H VAL A 58 -8.129 2.333 4.086 1.00 0.00 H new ATOM 0 HA VAL A 58 -5.887 1.642 2.290 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.436 4.489 2.689 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -6.551 4.379 0.191 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -5.124 3.517 0.813 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -6.556 2.602 0.283 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -8.607 4.521 1.517 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -8.676 2.745 1.604 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -8.724 3.712 3.097 1.00 0.00 H new ATOM 879 N PHE A 59 -4.047 2.983 3.600 1.00 0.00 N ATOM 880 CA PHE A 59 -3.030 3.493 4.548 1.00 0.00 C ATOM 881 C PHE A 59 -2.029 4.367 3.795 1.00 0.00 C ATOM 882 O PHE A 59 -1.014 3.901 3.315 1.00 0.00 O ATOM 883 CB PHE A 59 -2.306 2.327 5.214 1.00 0.00 C ATOM 884 CG PHE A 59 -1.158 2.861 6.030 1.00 0.00 C ATOM 885 CD1 PHE A 59 -1.382 3.322 7.332 1.00 0.00 C ATOM 886 CD2 PHE A 59 0.126 2.900 5.483 1.00 0.00 C ATOM 887 CE1 PHE A 59 -0.315 3.821 8.090 1.00 0.00 C ATOM 888 CE2 PHE A 59 1.195 3.398 6.240 1.00 0.00 C ATOM 889 CZ PHE A 59 0.973 3.858 7.544 1.00 0.00 C ATOM 0 H PHE A 59 -3.701 2.742 2.671 1.00 0.00 H new ATOM 0 HA PHE A 59 -3.521 4.087 5.319 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -2.994 1.772 5.851 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.939 1.632 4.459 1.00 0.00 H new ATOM 0 HD1 PHE A 59 -2.377 3.293 7.752 1.00 0.00 H new ATOM 0 HD2 PHE A 59 0.295 2.546 4.477 1.00 0.00 H new ATOM 0 HE1 PHE A 59 -0.486 4.177 9.095 1.00 0.00 H new ATOM 0 HE2 PHE A 59 2.189 3.427 5.818 1.00 0.00 H new ATOM 0 HZ PHE A 59 1.796 4.241 8.129 1.00 0.00 H new ATOM 899 N CYS A 60 -2.313 5.636 3.691 1.00 0.00 N ATOM 900 CA CYS A 60 -1.385 6.556 2.977 1.00 0.00 C ATOM 901 C CYS A 60 -0.302 7.009 3.949 1.00 0.00 C ATOM 902 O CYS A 60 -0.575 7.342 5.086 1.00 0.00 O ATOM 903 CB CYS A 60 -2.145 7.789 2.490 1.00 0.00 C ATOM 904 SG CYS A 60 -3.820 7.320 1.992 1.00 0.00 S ATOM 0 H CYS A 60 -3.151 6.076 4.071 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.947 6.037 2.124 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -2.187 8.537 3.281 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -1.620 8.243 1.650 1.00 0.00 H new ATOM 909 N CYS A 61 0.919 7.037 3.513 1.00 0.00 N ATOM 910 CA CYS A 61 2.013 7.488 4.423 1.00 0.00 C ATOM 911 C CYS A 61 2.807 8.606 3.755 1.00 0.00 C ATOM 912 O CYS A 61 2.899 8.682 2.548 1.00 0.00 O ATOM 913 CB CYS A 61 2.951 6.327 4.740 1.00 0.00 C ATOM 914 SG CYS A 61 4.007 6.780 6.140 1.00 0.00 S ATOM 0 H CYS A 61 1.212 6.770 2.573 1.00 0.00 H new ATOM 0 HA CYS A 61 1.569 7.852 5.350 1.00 0.00 H new ATOM 0 HB2 CYS A 61 2.375 5.433 4.978 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.563 6.090 3.869 1.00 0.00 H new ATOM 919 N THR A 62 3.383 9.474 4.536 1.00 0.00 N ATOM 920 CA THR A 62 4.174 10.595 3.956 1.00 0.00 C ATOM 921 C THR A 62 5.505 10.722 4.701 1.00 0.00 C ATOM 922 O THR A 62 5.712 11.643 5.466 1.00 0.00 O ATOM 923 CB THR A 62 3.384 11.898 4.099 1.00 0.00 C ATOM 924 OG1 THR A 62 3.324 12.266 5.470 1.00 0.00 O ATOM 925 CG2 THR A 62 1.966 11.702 3.560 1.00 0.00 C ATOM 0 H THR A 62 3.341 9.456 5.555 1.00 0.00 H new ATOM 0 HA THR A 62 4.367 10.397 2.902 1.00 0.00 H new ATOM 0 HB THR A 62 3.879 12.686 3.531 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.227 12.465 5.795 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.406 12.631 3.663 1.00 0.00 H new ATOM 0 HG22 THR A 62 2.012 11.421 2.508 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.468 10.914 4.124 1.00 0.00 H new ATOM 933 N THR A 63 6.408 9.806 4.487 1.00 0.00 N ATOM 934 CA THR A 63 7.723 9.880 5.186 1.00 0.00 C ATOM 935 C THR A 63 8.709 8.907 4.536 1.00 0.00 C ATOM 936 O THR A 63 8.321 7.919 3.945 1.00 0.00 O ATOM 937 CB THR A 63 7.539 9.504 6.660 1.00 0.00 C ATOM 938 OG1 THR A 63 6.155 9.341 6.935 1.00 0.00 O ATOM 939 CG2 THR A 63 8.112 10.611 7.547 1.00 0.00 C ATOM 0 H THR A 63 6.293 9.010 3.859 1.00 0.00 H new ATOM 0 HA THR A 63 8.113 10.895 5.111 1.00 0.00 H new ATOM 0 HB THR A 63 8.063 8.571 6.866 1.00 0.00 H new ATOM 0 HG1 THR A 63 5.853 8.475 6.591 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.980 10.342 8.595 1.00 0.00 H new ATOM 0 HG22 THR A 63 9.174 10.734 7.335 1.00 0.00 H new ATOM 0 HG23 THR A 63 7.590 11.546 7.344 1.00 0.00 H new ATOM 947 N ASP A 64 9.983 9.178 4.643 1.00 0.00 N ATOM 948 CA ASP A 64 10.996 8.267 4.036 1.00 0.00 C ATOM 949 C ASP A 64 10.605 6.815 4.322 1.00 0.00 C ATOM 950 O ASP A 64 10.484 6.418 5.463 1.00 0.00 O ATOM 951 CB ASP A 64 12.368 8.559 4.647 1.00 0.00 C ATOM 952 CG ASP A 64 12.242 8.636 6.168 1.00 0.00 C ATOM 953 OD1 ASP A 64 11.724 9.631 6.650 1.00 0.00 O ATOM 954 OD2 ASP A 64 12.664 7.700 6.828 1.00 0.00 O ATOM 0 H ASP A 64 10.366 9.992 5.125 1.00 0.00 H new ATOM 0 HA ASP A 64 11.037 8.426 2.959 1.00 0.00 H new ATOM 0 HB2 ASP A 64 13.076 7.778 4.369 1.00 0.00 H new ATOM 0 HB3 ASP A 64 12.760 9.498 4.256 1.00 0.00 H new ATOM 959 N ASN A 65 10.409 6.034 3.286 1.00 0.00 N ATOM 960 CA ASN A 65 10.014 4.598 3.451 1.00 0.00 C ATOM 961 C ASN A 65 9.245 4.399 4.764 1.00 0.00 C ATOM 962 O ASN A 65 9.823 4.087 5.787 1.00 0.00 O ATOM 963 CB ASN A 65 11.258 3.692 3.454 1.00 0.00 C ATOM 964 CG ASN A 65 12.526 4.521 3.222 1.00 0.00 C ATOM 965 OD1 ASN A 65 12.766 4.994 2.129 1.00 0.00 O ATOM 966 ND2 ASN A 65 13.352 4.716 4.213 1.00 0.00 N ATOM 0 H ASN A 65 10.508 6.336 2.317 1.00 0.00 H new ATOM 0 HA ASN A 65 9.373 4.329 2.612 1.00 0.00 H new ATOM 0 HB2 ASN A 65 11.330 3.166 4.406 1.00 0.00 H new ATOM 0 HB3 ASN A 65 11.165 2.934 2.677 1.00 0.00 H new ATOM 0 HD21 ASN A 65 14.199 5.266 4.070 1.00 0.00 H new ATOM 0 HD22 ASN A 65 13.150 4.319 5.131 1.00 0.00 H new ATOM 973 N CYS A 66 7.950 4.581 4.754 1.00 0.00 N ATOM 974 CA CYS A 66 7.171 4.404 6.015 1.00 0.00 C ATOM 975 C CYS A 66 5.875 3.639 5.734 1.00 0.00 C ATOM 976 O CYS A 66 4.801 4.203 5.727 1.00 0.00 O ATOM 977 CB CYS A 66 6.829 5.778 6.599 1.00 0.00 C ATOM 978 SG CYS A 66 5.882 6.731 5.385 1.00 0.00 S ATOM 0 H CYS A 66 7.402 4.842 3.934 1.00 0.00 H new ATOM 0 HA CYS A 66 7.773 3.837 6.726 1.00 0.00 H new ATOM 0 HB2 CYS A 66 6.252 5.662 7.516 1.00 0.00 H new ATOM 0 HB3 CYS A 66 7.743 6.311 6.863 1.00 0.00 H new ATOM 983 N ASN A 67 5.964 2.357 5.514 1.00 0.00 N ATOM 984 CA ASN A 67 4.733 1.561 5.246 1.00 0.00 C ATOM 985 C ASN A 67 5.013 0.083 5.518 1.00 0.00 C ATOM 986 O ASN A 67 4.348 -0.791 5.000 1.00 0.00 O ATOM 987 CB ASN A 67 4.312 1.738 3.786 1.00 0.00 C ATOM 988 CG ASN A 67 3.919 3.195 3.544 1.00 0.00 C ATOM 989 OD1 ASN A 67 4.766 4.034 3.310 1.00 0.00 O ATOM 990 ND2 ASN A 67 2.662 3.532 3.596 1.00 0.00 N ATOM 0 H ASN A 67 6.835 1.826 5.508 1.00 0.00 H new ATOM 0 HA ASN A 67 3.931 1.907 5.898 1.00 0.00 H new ATOM 0 HB2 ASN A 67 5.130 1.456 3.123 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.474 1.081 3.555 1.00 0.00 H new ATOM 0 HD21 ASN A 67 2.387 4.502 3.440 1.00 0.00 H new ATOM 0 HD22 ASN A 67 1.952 2.826 3.793 1.00 0.00 H new ATOM 997 N HIS A 68 5.996 -0.205 6.327 1.00 0.00 N ATOM 998 CA HIS A 68 6.315 -1.626 6.625 1.00 0.00 C ATOM 999 C HIS A 68 5.222 -2.218 7.518 1.00 0.00 C ATOM 1000 O HIS A 68 4.894 -3.378 7.328 1.00 0.00 O ATOM 1001 CB HIS A 68 7.665 -1.715 7.341 1.00 0.00 C ATOM 1002 CG HIS A 68 7.727 -0.684 8.436 1.00 0.00 C ATOM 1003 ND1 HIS A 68 7.338 -0.965 9.736 1.00 0.00 N ATOM 1004 CD2 HIS A 68 8.134 0.627 8.440 1.00 0.00 C ATOM 1005 CE1 HIS A 68 7.518 0.155 10.463 1.00 0.00 C ATOM 1006 NE2 HIS A 68 8.002 1.155 9.721 1.00 0.00 N ATOM 1007 OXT HIS A 68 4.733 -1.502 8.376 1.00 0.00 O ATOM 0 H HIS A 68 6.589 0.482 6.792 1.00 0.00 H new ATOM 0 HA HIS A 68 6.366 -2.187 5.692 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.801 -2.712 7.759 1.00 0.00 H new ATOM 0 HB3 HIS A 68 8.476 -1.554 6.630 1.00 0.00 H new ATOM 0 HD2 HIS A 68 8.501 1.167 7.580 1.00 0.00 H new ATOM 0 HE1 HIS A 68 7.298 0.235 11.517 1.00 0.00 H new ATOM 0 HE2 HIS A 68 8.226 2.102 10.027 1.00 0.00 H new TER 1015 HIS A 68