USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 334 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 18 HIS : no HD1:sc= -11.9! C(o=-17!,f=-18!) USER MOD Set 1.2: A 35 HIS : no HD1:sc= -1.5 K(o=-17,f=-18) USER MOD Set 1.3: A 38 TYR OH : rot -160:sc= -3.43! USER MOD Set 2.1: A 16 CYS SG : rot -108:sc= -15.1! USER MOD Set 2.2: A 32 CYS SG : rot 96:sc= -20.1! USER MOD Single : A 1 VAL N :NH3+ -109:sc= -0.514 (180deg=-0.771) USER MOD Single : A 3 SER OG : rot -31:sc= -0.903! USER MOD Single : A 4 HIS : no HD1:sc= -9.09! C(o=-9.1!,f=-11!) USER MOD Single : A 6 ASN :FLIP amide:sc= -1.1 F(o=-6.7!,f=-1.1) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HD1:sc= -0.05 F(o=-0.95,f=-0.05) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -2.98 K(o=-3,f=-13!) USER MOD Single : A 20 THR OG1 : rot -97:sc= -1.35 USER MOD Single : A 26 GLN : amide:sc= -5.18! C(o=-5.2!,f=-5!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.074 K(o=-0.074,f=-0.81) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.135 17.791 10.285 1.00 0.00 N ATOM 2 CA VAL A 1 0.712 17.689 10.567 1.00 0.00 C ATOM 3 C VAL A 1 -0.076 17.888 9.271 1.00 0.00 C ATOM 4 O VAL A 1 0.511 18.055 8.202 1.00 0.00 O ATOM 5 CB VAL A 1 0.325 18.685 11.662 1.00 0.00 C ATOM 6 CG1 VAL A 1 0.983 18.320 12.994 1.00 0.00 C ATOM 7 CG2 VAL A 1 0.676 20.117 11.251 1.00 0.00 C ATOM 0 H1 VAL A 1 2.573 16.851 10.365 1.00 0.00 H new ATOM 0 H2 VAL A 1 2.273 18.156 9.321 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.578 18.439 10.967 1.00 0.00 H new ATOM 0 HA VAL A 1 0.467 16.697 10.946 1.00 0.00 H new ATOM 0 HB VAL A 1 -0.755 18.631 11.796 1.00 0.00 H new ATOM 0 HG11 VAL A 1 0.691 19.044 13.755 1.00 0.00 H new ATOM 0 HG12 VAL A 1 0.661 17.324 13.298 1.00 0.00 H new ATOM 0 HG13 VAL A 1 2.067 18.331 12.879 1.00 0.00 H new ATOM 0 HG21 VAL A 1 0.390 20.804 12.047 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.749 20.192 11.074 1.00 0.00 H new ATOM 0 HG23 VAL A 1 0.139 20.376 10.338 1.00 0.00 H new ATOM 17 N VAL A 2 -1.393 17.865 9.408 1.00 0.00 N ATOM 18 CA VAL A 2 -2.268 18.041 8.261 1.00 0.00 C ATOM 19 C VAL A 2 -2.377 16.718 7.501 1.00 0.00 C ATOM 20 O VAL A 2 -3.480 16.245 7.227 1.00 0.00 O ATOM 21 CB VAL A 2 -1.762 19.192 7.389 1.00 0.00 C ATOM 22 CG1 VAL A 2 -1.251 18.674 6.043 1.00 0.00 C ATOM 23 CG2 VAL A 2 -2.849 20.251 7.193 1.00 0.00 C ATOM 0 H VAL A 2 -1.876 17.727 10.296 1.00 0.00 H new ATOM 0 HA VAL A 2 -3.273 18.314 8.585 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.926 19.663 7.906 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -0.897 19.511 5.442 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -0.432 17.975 6.210 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.060 18.166 5.518 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.463 21.058 6.570 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.714 19.799 6.707 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.146 20.652 8.162 1.00 0.00 H new ATOM 33 N SER A 3 -1.221 16.158 7.183 1.00 0.00 N ATOM 34 CA SER A 3 -1.173 14.898 6.459 1.00 0.00 C ATOM 35 C SER A 3 -1.267 15.155 4.954 1.00 0.00 C ATOM 36 O SER A 3 -2.051 15.993 4.511 1.00 0.00 O ATOM 37 CB SER A 3 -2.296 13.962 6.909 1.00 0.00 C ATOM 38 OG SER A 3 -1.993 12.597 6.639 1.00 0.00 O ATOM 0 H SER A 3 -0.309 16.553 7.413 1.00 0.00 H new ATOM 0 HA SER A 3 -0.222 14.413 6.679 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.469 14.091 7.978 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.221 14.235 6.401 1.00 0.00 H new ATOM 0 HG SER A 3 -1.440 12.538 5.832 1.00 0.00 H new ATOM 44 N HIS A 4 -0.455 14.420 4.208 1.00 0.00 N ATOM 45 CA HIS A 4 -0.437 14.557 2.762 1.00 0.00 C ATOM 46 C HIS A 4 -0.308 13.176 2.117 1.00 0.00 C ATOM 47 O HIS A 4 0.785 12.768 1.727 1.00 0.00 O ATOM 48 CB HIS A 4 0.666 15.522 2.322 1.00 0.00 C ATOM 49 CG HIS A 4 1.084 16.505 3.389 1.00 0.00 C ATOM 50 ND1 HIS A 4 1.310 16.133 4.704 1.00 0.00 N ATOM 51 CD2 HIS A 4 1.316 17.847 3.324 1.00 0.00 C ATOM 52 CE1 HIS A 4 1.660 17.212 5.389 1.00 0.00 C ATOM 53 NE2 HIS A 4 1.663 18.273 4.533 1.00 0.00 N ATOM 0 H HIS A 4 0.196 13.727 4.579 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.377 14.992 2.423 1.00 0.00 H new ATOM 0 HB2 HIS A 4 1.537 14.945 2.013 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.323 16.075 1.447 1.00 0.00 H new ATOM 0 HD2 HIS A 4 1.232 18.460 2.439 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.901 17.245 6.441 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.894 19.235 4.780 1.00 0.00 H new ATOM 61 N PHE A 5 -1.441 12.494 2.024 1.00 0.00 N ATOM 62 CA PHE A 5 -1.469 11.167 1.433 1.00 0.00 C ATOM 63 C PHE A 5 -2.629 11.031 0.444 1.00 0.00 C ATOM 64 O PHE A 5 -3.764 10.777 0.846 1.00 0.00 O ATOM 65 CB PHE A 5 -1.668 10.171 2.576 1.00 0.00 C ATOM 66 CG PHE A 5 -0.701 10.363 3.746 1.00 0.00 C ATOM 67 CD1 PHE A 5 -0.739 11.510 4.478 1.00 0.00 C ATOM 68 CD2 PHE A 5 0.197 9.389 4.053 1.00 0.00 C ATOM 69 CE1 PHE A 5 0.160 11.688 5.563 1.00 0.00 C ATOM 70 CE2 PHE A 5 1.094 9.569 5.139 1.00 0.00 C ATOM 71 CZ PHE A 5 1.057 10.714 5.871 1.00 0.00 C ATOM 0 H PHE A 5 -2.346 12.836 2.348 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.542 10.982 0.891 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.690 10.257 2.945 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.554 9.159 2.186 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.452 12.284 4.234 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.228 8.479 3.471 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.131 12.598 6.144 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.807 8.795 5.384 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.740 10.850 6.697 1.00 0.00 H new ATOM 81 N ASN A 6 -2.304 11.206 -0.829 1.00 0.00 N ATOM 82 CA ASN A 6 -3.306 11.106 -1.876 1.00 0.00 C ATOM 83 C ASN A 6 -3.030 9.860 -2.722 1.00 0.00 C ATOM 84 O ASN A 6 -2.464 8.885 -2.232 1.00 0.00 O ATOM 85 CB ASN A 6 -3.259 12.324 -2.800 1.00 0.00 C ATOM 86 CG ASN A 6 -3.111 13.617 -1.996 1.00 0.00 C ATOM 87 OD1 ASN A 6 -1.909 13.779 -1.449 1.00 0.00 O flip ATOM 88 ND2 ASN A 6 -4.026 14.414 -1.879 1.00 0.00 N flip ATOM 0 H ASN A 6 -1.362 11.416 -1.158 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.286 11.050 -1.402 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -2.425 12.226 -3.495 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -4.169 12.366 -3.399 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -4.924 14.228 -2.325 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -3.893 15.267 -1.335 1.00 0.00 H new ATOM 95 N ASP A 7 -3.443 9.934 -3.979 1.00 0.00 N ATOM 96 CA ASP A 7 -3.248 8.826 -4.897 1.00 0.00 C ATOM 97 C ASP A 7 -3.420 7.507 -4.141 1.00 0.00 C ATOM 98 O ASP A 7 -4.163 7.440 -3.163 1.00 0.00 O ATOM 99 CB ASP A 7 -1.841 8.848 -5.496 1.00 0.00 C ATOM 100 CG ASP A 7 -1.200 10.235 -5.592 1.00 0.00 C ATOM 101 OD1 ASP A 7 -1.029 10.835 -4.462 1.00 0.00 O ATOM 102 OD2 ASP A 7 -0.882 10.716 -6.688 1.00 0.00 O ATOM 0 H ASP A 7 -3.912 10.745 -4.383 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.982 8.918 -5.698 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -1.196 8.207 -4.894 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -1.881 8.413 -6.495 1.00 0.00 H new ATOM 107 N CYS A 8 -2.719 6.490 -4.623 1.00 0.00 N ATOM 108 CA CYS A 8 -2.785 5.177 -4.005 1.00 0.00 C ATOM 109 C CYS A 8 -2.147 4.165 -4.959 1.00 0.00 C ATOM 110 O CYS A 8 -1.285 3.384 -4.556 1.00 0.00 O ATOM 111 CB CYS A 8 -4.221 4.793 -3.642 1.00 0.00 C ATOM 112 SG CYS A 8 -4.813 3.235 -4.396 1.00 0.00 S ATOM 0 H CYS A 8 -2.103 6.550 -5.434 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.234 5.187 -3.065 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.296 4.707 -2.558 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.886 5.602 -3.944 1.00 0.00 H new ATOM 117 N PRO A 9 -2.607 4.212 -6.238 1.00 0.00 N ATOM 118 CA PRO A 9 -2.091 3.309 -7.252 1.00 0.00 C ATOM 119 C PRO A 9 -0.691 3.732 -7.703 1.00 0.00 C ATOM 120 O PRO A 9 -0.507 4.838 -8.207 1.00 0.00 O ATOM 121 CB PRO A 9 -3.115 3.351 -8.375 1.00 0.00 C ATOM 122 CG PRO A 9 -3.923 4.619 -8.154 1.00 0.00 C ATOM 123 CD PRO A 9 -3.627 5.123 -6.751 1.00 0.00 C ATOM 0 HA PRO A 9 -1.966 2.291 -6.883 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.626 3.364 -9.349 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.756 2.470 -8.352 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.658 5.374 -8.894 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.988 4.418 -8.270 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.267 6.152 -6.767 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.521 5.108 -6.128 1.00 0.00 H new ATOM 131 N ASP A 10 0.258 2.829 -7.505 1.00 0.00 N ATOM 132 CA ASP A 10 1.635 3.095 -7.885 1.00 0.00 C ATOM 133 C ASP A 10 1.967 2.319 -9.160 1.00 0.00 C ATOM 134 O ASP A 10 3.030 2.510 -9.749 1.00 0.00 O ATOM 135 CB ASP A 10 2.605 2.645 -6.791 1.00 0.00 C ATOM 136 CG ASP A 10 1.965 2.386 -5.426 1.00 0.00 C ATOM 137 OD1 ASP A 10 1.034 3.093 -5.012 1.00 0.00 O ATOM 138 OD2 ASP A 10 2.467 1.396 -4.768 1.00 0.00 O ATOM 0 H ASP A 10 0.101 1.912 -7.086 1.00 0.00 H new ATOM 0 HA ASP A 10 1.740 4.169 -8.041 1.00 0.00 H new ATOM 0 HB2 ASP A 10 3.103 1.733 -7.121 1.00 0.00 H new ATOM 0 HB3 ASP A 10 3.377 3.406 -6.675 1.00 0.00 H new ATOM 143 N SER A 11 1.037 1.460 -9.550 1.00 0.00 N ATOM 144 CA SER A 11 1.217 0.653 -10.745 1.00 0.00 C ATOM 145 C SER A 11 2.676 0.204 -10.858 1.00 0.00 C ATOM 146 O SER A 11 3.443 0.764 -11.641 1.00 0.00 O ATOM 147 CB SER A 11 0.802 1.425 -11.999 1.00 0.00 C ATOM 148 OG SER A 11 -0.524 1.101 -12.410 1.00 0.00 O ATOM 0 H SER A 11 0.156 1.305 -9.060 1.00 0.00 H new ATOM 0 HA SER A 11 0.577 -0.226 -10.663 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.870 2.495 -11.805 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.497 1.203 -12.809 1.00 0.00 H new ATOM 0 HG SER A 11 -0.753 1.615 -13.212 1.00 0.00 H new ATOM 154 N HIS A 12 3.015 -0.802 -10.066 1.00 0.00 N ATOM 155 CA HIS A 12 4.368 -1.332 -10.067 1.00 0.00 C ATOM 156 C HIS A 12 5.216 -0.577 -9.042 1.00 0.00 C ATOM 157 O HIS A 12 4.792 0.451 -8.516 1.00 0.00 O ATOM 158 CB HIS A 12 4.966 -1.294 -11.475 1.00 0.00 C ATOM 159 CG HIS A 12 5.892 -2.446 -11.782 1.00 0.00 C ATOM 160 ND1 HIS A 12 6.273 -3.510 -11.018 1.00 0.00 N flip ATOM 161 CD2 HIS A 12 6.539 -2.585 -12.996 1.00 0.00 C flip ATOM 162 CE1 HIS A 12 7.107 -4.259 -11.728 1.00 0.00 C flip ATOM 163 NE2 HIS A 12 7.273 -3.687 -12.955 1.00 0.00 N flip ATOM 0 H HIS A 12 2.376 -1.264 -9.419 1.00 0.00 H new ATOM 0 HA HIS A 12 4.351 -2.381 -9.771 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.155 -1.290 -12.203 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.512 -0.359 -11.601 1.00 0.00 H new ATOM 0 HD2 HIS A 12 6.459 -1.910 -13.835 1.00 0.00 H new ATOM 0 HE1 HIS A 12 7.577 -5.171 -11.390 1.00 0.00 H new ATOM 0 HE2 HIS A 12 7.859 -4.045 -13.709 1.00 0.00 H new ATOM 171 N THR A 13 6.400 -1.116 -8.787 1.00 0.00 N ATOM 172 CA THR A 13 7.311 -0.506 -7.834 1.00 0.00 C ATOM 173 C THR A 13 7.036 -1.030 -6.423 1.00 0.00 C ATOM 174 O THR A 13 7.964 -1.238 -5.643 1.00 0.00 O ATOM 175 CB THR A 13 7.176 1.012 -7.957 1.00 0.00 C ATOM 176 OG1 THR A 13 8.496 1.498 -7.732 1.00 0.00 O ATOM 177 CG2 THR A 13 6.356 1.621 -6.816 1.00 0.00 C ATOM 0 H THR A 13 6.749 -1.969 -9.224 1.00 0.00 H new ATOM 0 HA THR A 13 8.346 -0.772 -8.049 1.00 0.00 H new ATOM 0 HB THR A 13 6.711 1.258 -8.911 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.500 2.476 -7.795 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.291 2.701 -6.951 1.00 0.00 H new ATOM 0 HG22 THR A 13 5.353 1.193 -6.820 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.840 1.403 -5.864 1.00 0.00 H new ATOM 185 N GLN A 14 5.757 -1.228 -6.139 1.00 0.00 N ATOM 186 CA GLN A 14 5.349 -1.724 -4.836 1.00 0.00 C ATOM 187 C GLN A 14 3.838 -1.962 -4.808 1.00 0.00 C ATOM 188 O GLN A 14 3.363 -3.010 -5.245 1.00 0.00 O ATOM 189 CB GLN A 14 5.772 -0.760 -3.726 1.00 0.00 C ATOM 190 CG GLN A 14 7.158 -1.120 -3.186 1.00 0.00 C ATOM 191 CD GLN A 14 7.182 -1.069 -1.657 1.00 0.00 C ATOM 192 OE1 GLN A 14 6.249 -1.469 -0.982 1.00 0.00 O ATOM 193 NE2 GLN A 14 8.299 -0.553 -1.151 1.00 0.00 N ATOM 0 H GLN A 14 4.990 -1.054 -6.789 1.00 0.00 H new ATOM 0 HA GLN A 14 5.851 -2.675 -4.658 1.00 0.00 H new ATOM 0 HB2 GLN A 14 5.781 0.260 -4.109 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.043 -0.790 -2.916 1.00 0.00 H new ATOM 0 HG2 GLN A 14 7.436 -2.118 -3.524 1.00 0.00 H new ATOM 0 HG3 GLN A 14 7.899 -0.429 -3.588 1.00 0.00 H new ATOM 0 HE21 GLN A 14 9.042 -0.237 -1.774 1.00 0.00 H new ATOM 0 HE22 GLN A 14 8.412 -0.474 -0.140 1.00 0.00 H new ATOM 202 N PHE A 15 3.124 -0.972 -4.291 1.00 0.00 N ATOM 203 CA PHE A 15 1.677 -1.061 -4.200 1.00 0.00 C ATOM 204 C PHE A 15 1.244 -2.424 -3.655 1.00 0.00 C ATOM 205 O PHE A 15 2.081 -3.226 -3.243 1.00 0.00 O ATOM 206 CB PHE A 15 1.129 -0.896 -5.619 1.00 0.00 C ATOM 207 CG PHE A 15 -0.337 -0.462 -5.674 1.00 0.00 C ATOM 208 CD1 PHE A 15 -0.800 0.478 -4.807 1.00 0.00 C ATOM 209 CD2 PHE A 15 -1.176 -1.015 -6.589 1.00 0.00 C ATOM 210 CE1 PHE A 15 -2.161 0.881 -4.857 1.00 0.00 C ATOM 211 CE2 PHE A 15 -2.536 -0.612 -6.641 1.00 0.00 C ATOM 212 CZ PHE A 15 -3.001 0.328 -5.773 1.00 0.00 C ATOM 0 H PHE A 15 3.521 -0.104 -3.931 1.00 0.00 H new ATOM 0 HA PHE A 15 1.299 -0.293 -3.525 1.00 0.00 H new ATOM 0 HB2 PHE A 15 1.735 -0.160 -6.148 1.00 0.00 H new ATOM 0 HB3 PHE A 15 1.238 -1.841 -6.151 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -0.133 0.918 -4.081 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.808 -1.762 -7.277 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.529 1.627 -4.168 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -3.202 -1.051 -7.369 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.036 0.634 -5.812 1.00 0.00 H new ATOM 222 N CYS A 16 -0.063 -2.644 -3.670 1.00 0.00 N ATOM 223 CA CYS A 16 -0.617 -3.895 -3.181 1.00 0.00 C ATOM 224 C CYS A 16 -1.473 -4.507 -4.292 1.00 0.00 C ATOM 225 O CYS A 16 -1.527 -3.979 -5.401 1.00 0.00 O ATOM 226 CB CYS A 16 -1.414 -3.696 -1.891 1.00 0.00 C ATOM 227 SG CYS A 16 -2.084 -2.009 -1.657 1.00 0.00 S ATOM 0 H CYS A 16 -0.754 -1.977 -4.013 1.00 0.00 H new ATOM 0 HA CYS A 16 0.193 -4.579 -2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.241 -4.406 -1.878 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.773 -3.938 -1.043 1.00 0.00 H new ATOM 0 HG CYS A 16 -1.418 -1.404 -0.719 1.00 0.00 H new ATOM 232 N PHE A 17 -2.120 -5.613 -3.955 1.00 0.00 N ATOM 233 CA PHE A 17 -2.971 -6.302 -4.911 1.00 0.00 C ATOM 234 C PHE A 17 -4.440 -6.222 -4.493 1.00 0.00 C ATOM 235 O PHE A 17 -5.316 -6.006 -5.330 1.00 0.00 O ATOM 236 CB PHE A 17 -2.535 -7.769 -4.920 1.00 0.00 C ATOM 237 CG PHE A 17 -2.267 -8.329 -6.319 1.00 0.00 C ATOM 238 CD1 PHE A 17 -1.031 -8.211 -6.872 1.00 0.00 C ATOM 239 CD2 PHE A 17 -3.265 -8.945 -7.007 1.00 0.00 C ATOM 240 CE1 PHE A 17 -0.782 -8.731 -8.171 1.00 0.00 C ATOM 241 CE2 PHE A 17 -3.016 -9.464 -8.305 1.00 0.00 C ATOM 242 CZ PHE A 17 -1.780 -9.347 -8.859 1.00 0.00 C ATOM 0 H PHE A 17 -2.072 -6.049 -3.034 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.875 -5.842 -5.895 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -1.632 -7.873 -4.319 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -3.308 -8.370 -4.441 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.239 -7.722 -6.325 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -4.247 -9.039 -6.566 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.200 -8.637 -8.612 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.809 -9.952 -8.852 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.591 -9.743 -9.846 1.00 0.00 H new ATOM 252 N HIS A 18 -4.666 -6.401 -3.200 1.00 0.00 N ATOM 253 CA HIS A 18 -6.015 -6.351 -2.662 1.00 0.00 C ATOM 254 C HIS A 18 -5.970 -5.871 -1.209 1.00 0.00 C ATOM 255 O HIS A 18 -6.358 -6.601 -0.299 1.00 0.00 O ATOM 256 CB HIS A 18 -6.712 -7.703 -2.818 1.00 0.00 C ATOM 257 CG HIS A 18 -6.120 -8.802 -1.969 1.00 0.00 C ATOM 258 ND1 HIS A 18 -4.838 -9.287 -2.158 1.00 0.00 N ATOM 259 CD2 HIS A 18 -6.647 -9.503 -0.924 1.00 0.00 C ATOM 260 CE1 HIS A 18 -4.614 -10.238 -1.263 1.00 0.00 C ATOM 261 NE2 HIS A 18 -5.737 -10.372 -0.500 1.00 0.00 N ATOM 0 H HIS A 18 -3.938 -6.581 -2.509 1.00 0.00 H new ATOM 0 HA HIS A 18 -6.610 -5.634 -3.227 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -7.765 -7.588 -2.563 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -6.669 -8.004 -3.865 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.637 -9.373 -0.512 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -3.702 -10.807 -1.156 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -5.858 -11.031 0.269 1.00 0.00 H new ATOM 269 N GLY A 19 -5.494 -4.646 -1.038 1.00 0.00 N ATOM 270 CA GLY A 19 -5.393 -4.061 0.288 1.00 0.00 C ATOM 271 C GLY A 19 -5.537 -2.539 0.227 1.00 0.00 C ATOM 272 O GLY A 19 -5.959 -1.992 -0.789 1.00 0.00 O ATOM 0 H GLY A 19 -5.174 -4.043 -1.796 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.166 -4.478 0.933 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.432 -4.322 0.732 1.00 0.00 H new ATOM 276 N THR A 20 -5.178 -1.899 1.331 1.00 0.00 N ATOM 277 CA THR A 20 -5.262 -0.450 1.417 1.00 0.00 C ATOM 278 C THR A 20 -4.126 0.196 0.622 1.00 0.00 C ATOM 279 O THR A 20 -3.078 -0.414 0.422 1.00 0.00 O ATOM 280 CB THR A 20 -5.266 -0.064 2.896 1.00 0.00 C ATOM 281 OG1 THR A 20 -4.477 -1.072 3.521 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.646 -0.220 3.539 1.00 0.00 C ATOM 0 H THR A 20 -4.829 -2.357 2.173 1.00 0.00 H new ATOM 0 HA THR A 20 -6.183 -0.079 0.968 1.00 0.00 H new ATOM 0 HB THR A 20 -4.931 0.968 3.002 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.064 -1.761 3.896 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.593 0.067 4.589 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.362 0.420 3.024 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.968 -1.259 3.463 1.00 0.00 H new ATOM 290 N CYS A 21 -4.374 1.426 0.191 1.00 0.00 N ATOM 291 CA CYS A 21 -3.385 2.162 -0.577 1.00 0.00 C ATOM 292 C CYS A 21 -3.391 3.615 -0.099 1.00 0.00 C ATOM 293 O CYS A 21 -4.453 4.194 0.125 1.00 0.00 O ATOM 294 CB CYS A 21 -3.642 2.054 -2.082 1.00 0.00 C ATOM 295 SG CYS A 21 -5.377 2.348 -2.587 1.00 0.00 S ATOM 0 H CYS A 21 -5.245 1.930 0.360 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.398 1.731 -0.413 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.002 2.770 -2.598 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.344 1.060 -2.417 1.00 0.00 H new ATOM 300 N ARG A 22 -2.193 4.164 0.042 1.00 0.00 N ATOM 301 CA ARG A 22 -2.047 5.539 0.489 1.00 0.00 C ATOM 302 C ARG A 22 -0.696 6.101 0.043 1.00 0.00 C ATOM 303 O ARG A 22 0.332 5.814 0.654 1.00 0.00 O ATOM 304 CB ARG A 22 -2.156 5.637 2.012 1.00 0.00 C ATOM 305 CG ARG A 22 -2.926 4.445 2.586 1.00 0.00 C ATOM 306 CD ARG A 22 -2.895 4.458 4.115 1.00 0.00 C ATOM 307 NE ARG A 22 -3.891 3.502 4.648 1.00 0.00 N ATOM 308 CZ ARG A 22 -5.113 3.857 5.101 1.00 0.00 C ATOM 309 NH1 ARG A 22 -5.210 4.480 6.261 1.00 0.00 N ATOM 310 NH2 ARG A 22 -6.219 3.577 4.379 1.00 0.00 N ATOM 0 H ARG A 22 -1.314 3.681 -0.146 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.852 6.121 0.041 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.158 5.675 2.450 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.659 6.565 2.285 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.959 4.474 2.239 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.492 3.515 2.218 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.899 4.194 4.469 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.108 5.462 4.483 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.639 2.514 4.675 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.370 4.686 6.801 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.125 4.755 6.617 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.135 3.094 3.485 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -7.138 3.848 4.728 1.00 0.00 H new ATOM 320 N PHE A 23 -0.742 6.892 -1.018 1.00 0.00 N ATOM 321 CA PHE A 23 0.466 7.498 -1.553 1.00 0.00 C ATOM 322 C PHE A 23 0.867 8.731 -0.742 1.00 0.00 C ATOM 323 O PHE A 23 0.125 9.710 -0.687 1.00 0.00 O ATOM 324 CB PHE A 23 0.154 7.926 -2.989 1.00 0.00 C ATOM 325 CG PHE A 23 1.396 8.201 -3.840 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.303 9.131 -3.440 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.592 7.514 -4.997 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.454 9.385 -4.229 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.743 7.768 -5.788 1.00 0.00 C ATOM 330 CZ PHE A 23 3.650 8.699 -5.387 1.00 0.00 C ATOM 0 H PHE A 23 -1.597 7.128 -1.522 1.00 0.00 H new ATOM 0 HA PHE A 23 1.289 6.785 -1.511 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -0.438 7.147 -3.469 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.463 8.824 -2.964 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.147 9.677 -2.521 1.00 0.00 H new ATOM 0 HD2 PHE A 23 0.872 6.775 -5.314 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.175 10.123 -3.910 1.00 0.00 H new ATOM 0 HE2 PHE A 23 2.898 7.223 -6.707 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.526 8.894 -5.988 1.00 0.00 H new ATOM 340 N LEU A 24 2.039 8.643 -0.131 1.00 0.00 N ATOM 341 CA LEU A 24 2.548 9.739 0.676 1.00 0.00 C ATOM 342 C LEU A 24 3.018 10.869 -0.245 1.00 0.00 C ATOM 343 O LEU A 24 4.195 10.939 -0.596 1.00 0.00 O ATOM 344 CB LEU A 24 3.628 9.241 1.638 1.00 0.00 C ATOM 345 CG LEU A 24 3.270 9.279 3.125 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.205 8.380 3.937 1.00 0.00 C ATOM 347 CD2 LEU A 24 3.259 10.717 3.649 1.00 0.00 C ATOM 0 H LEU A 24 2.651 7.829 -0.179 1.00 0.00 H new ATOM 0 HA LEU A 24 1.757 10.147 1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.879 8.214 1.371 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.526 9.839 1.485 1.00 0.00 H new ATOM 0 HG LEU A 24 2.261 8.885 3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.929 8.425 4.991 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.120 7.353 3.583 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.233 8.721 3.816 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.002 10.716 4.708 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.246 11.160 3.516 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.522 11.300 3.097 1.00 0.00 H new ATOM 359 N VAL A 25 2.074 11.723 -0.609 1.00 0.00 N ATOM 360 CA VAL A 25 2.376 12.845 -1.481 1.00 0.00 C ATOM 361 C VAL A 25 3.489 13.688 -0.855 1.00 0.00 C ATOM 362 O VAL A 25 4.468 14.024 -1.520 1.00 0.00 O ATOM 363 CB VAL A 25 1.104 13.649 -1.761 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.941 14.786 -0.751 1.00 0.00 C ATOM 365 CG2 VAL A 25 1.098 14.183 -3.194 1.00 0.00 C ATOM 0 H VAL A 25 1.099 11.661 -0.316 1.00 0.00 H new ATOM 0 HA VAL A 25 2.740 12.490 -2.445 1.00 0.00 H new ATOM 0 HB VAL A 25 0.252 12.978 -1.650 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.030 15.341 -0.972 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.878 14.372 0.256 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.799 15.456 -0.815 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.184 14.750 -3.367 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.961 14.831 -3.344 1.00 0.00 H new ATOM 0 HG23 VAL A 25 1.145 13.348 -3.894 1.00 0.00 H new ATOM 375 N GLN A 26 3.303 14.004 0.419 1.00 0.00 N ATOM 376 CA GLN A 26 4.279 14.800 1.143 1.00 0.00 C ATOM 377 C GLN A 26 5.683 14.223 0.950 1.00 0.00 C ATOM 378 O GLN A 26 6.661 14.966 0.900 1.00 0.00 O ATOM 379 CB GLN A 26 3.921 14.889 2.628 1.00 0.00 C ATOM 380 CG GLN A 26 3.374 13.555 3.141 1.00 0.00 C ATOM 381 CD GLN A 26 3.887 13.258 4.551 1.00 0.00 C ATOM 382 OE1 GLN A 26 3.133 13.166 5.506 1.00 0.00 O ATOM 383 NE2 GLN A 26 5.206 13.113 4.627 1.00 0.00 N ATOM 0 H GLN A 26 2.491 13.723 0.968 1.00 0.00 H new ATOM 0 HA GLN A 26 4.265 15.812 0.739 1.00 0.00 H new ATOM 0 HB2 GLN A 26 4.804 15.169 3.202 1.00 0.00 H new ATOM 0 HB3 GLN A 26 3.179 15.673 2.781 1.00 0.00 H new ATOM 0 HG2 GLN A 26 2.284 13.582 3.145 1.00 0.00 H new ATOM 0 HG3 GLN A 26 3.671 12.752 2.466 1.00 0.00 H new ATOM 0 HE21 GLN A 26 5.778 13.203 3.787 1.00 0.00 H new ATOM 0 HE22 GLN A 26 5.646 12.912 5.525 1.00 0.00 H new ATOM 392 N GLU A 27 5.736 12.904 0.846 1.00 0.00 N ATOM 393 CA GLU A 27 7.003 12.218 0.660 1.00 0.00 C ATOM 394 C GLU A 27 7.100 11.655 -0.759 1.00 0.00 C ATOM 395 O GLU A 27 8.000 10.875 -1.062 1.00 0.00 O ATOM 396 CB GLU A 27 7.188 11.113 1.701 1.00 0.00 C ATOM 397 CG GLU A 27 7.859 11.655 2.964 1.00 0.00 C ATOM 398 CD GLU A 27 9.366 11.391 2.940 1.00 0.00 C ATOM 399 OE1 GLU A 27 9.927 11.542 1.788 1.00 0.00 O ATOM 400 OE2 GLU A 27 9.955 11.060 3.980 1.00 0.00 O ATOM 0 H GLU A 27 4.921 12.291 0.887 1.00 0.00 H new ATOM 0 HA GLU A 27 7.807 12.941 0.799 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.219 10.683 1.956 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.793 10.310 1.280 1.00 0.00 H new ATOM 0 HG2 GLU A 27 7.675 12.726 3.047 1.00 0.00 H new ATOM 0 HG3 GLU A 27 7.418 11.187 3.844 1.00 0.00 H new ATOM 407 N ASP A 28 6.158 12.075 -1.593 1.00 0.00 N ATOM 408 CA ASP A 28 6.125 11.622 -2.973 1.00 0.00 C ATOM 409 C ASP A 28 6.576 10.163 -3.038 1.00 0.00 C ATOM 410 O ASP A 28 7.383 9.795 -3.890 1.00 0.00 O ATOM 411 CB ASP A 28 7.071 12.449 -3.846 1.00 0.00 C ATOM 412 CG ASP A 28 7.054 13.954 -3.573 1.00 0.00 C ATOM 413 OD1 ASP A 28 6.030 14.627 -3.768 1.00 0.00 O ATOM 414 OD2 ASP A 28 8.165 14.442 -3.137 1.00 0.00 O ATOM 0 H ASP A 28 5.413 12.724 -1.339 1.00 0.00 H new ATOM 0 HA ASP A 28 5.105 11.733 -3.340 1.00 0.00 H new ATOM 0 HB2 ASP A 28 8.087 12.081 -3.704 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.815 12.282 -4.892 1.00 0.00 H new ATOM 419 N LYS A 29 6.036 9.368 -2.125 1.00 0.00 N ATOM 420 CA LYS A 29 6.372 7.956 -2.067 1.00 0.00 C ATOM 421 C LYS A 29 5.095 7.138 -1.869 1.00 0.00 C ATOM 422 O LYS A 29 4.304 7.425 -0.971 1.00 0.00 O ATOM 423 CB LYS A 29 7.437 7.702 -0.999 1.00 0.00 C ATOM 424 CG LYS A 29 8.744 8.419 -1.346 1.00 0.00 C ATOM 425 CD LYS A 29 9.850 7.416 -1.676 1.00 0.00 C ATOM 426 CE LYS A 29 10.925 7.405 -0.587 1.00 0.00 C ATOM 427 NZ LYS A 29 11.868 6.285 -0.800 1.00 0.00 N ATOM 0 H LYS A 29 5.367 9.676 -1.419 1.00 0.00 H new ATOM 0 HA LYS A 29 6.814 7.632 -3.009 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.075 8.047 -0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.618 6.631 -0.909 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.584 9.082 -2.196 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.053 9.044 -0.508 1.00 0.00 H new ATOM 0 HD2 LYS A 29 9.422 6.419 -1.779 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.302 7.670 -2.635 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.467 8.351 -0.594 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.457 7.313 0.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.591 6.293 -0.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.349 5.384 -0.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.328 6.390 -1.727 1.00 0.00 H new ATOM 440 N PRO A 30 4.928 6.111 -2.743 1.00 0.00 N ATOM 441 CA PRO A 30 3.759 5.250 -2.671 1.00 0.00 C ATOM 442 C PRO A 30 3.865 4.278 -1.496 1.00 0.00 C ATOM 443 O PRO A 30 4.788 3.466 -1.438 1.00 0.00 O ATOM 444 CB PRO A 30 3.704 4.549 -4.019 1.00 0.00 C ATOM 445 CG PRO A 30 5.094 4.688 -4.618 1.00 0.00 C ATOM 446 CD PRO A 30 5.842 5.742 -3.819 1.00 0.00 C ATOM 0 HA PRO A 30 2.839 5.805 -2.487 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.432 3.500 -3.903 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.953 5.003 -4.665 1.00 0.00 H new ATOM 0 HG2 PRO A 30 5.622 3.735 -4.582 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.031 4.978 -5.667 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.779 5.349 -3.425 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.093 6.603 -4.438 1.00 0.00 H new ATOM 454 N ALA A 31 2.908 4.391 -0.587 1.00 0.00 N ATOM 455 CA ALA A 31 2.882 3.532 0.584 1.00 0.00 C ATOM 456 C ALA A 31 1.486 2.925 0.736 1.00 0.00 C ATOM 457 O ALA A 31 0.591 3.550 1.302 1.00 0.00 O ATOM 458 CB ALA A 31 3.305 4.335 1.816 1.00 0.00 C ATOM 0 H ALA A 31 2.144 5.065 -0.638 1.00 0.00 H new ATOM 0 HA ALA A 31 3.589 2.710 0.472 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.285 3.690 2.695 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.314 4.720 1.671 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.617 5.168 1.961 1.00 0.00 H new ATOM 464 N CYS A 32 1.344 1.713 0.219 1.00 0.00 N ATOM 465 CA CYS A 32 0.072 1.014 0.289 1.00 0.00 C ATOM 466 C CYS A 32 0.116 0.055 1.482 1.00 0.00 C ATOM 467 O CYS A 32 1.173 -0.475 1.818 1.00 0.00 O ATOM 468 CB CYS A 32 -0.246 0.284 -1.017 1.00 0.00 C ATOM 469 SG CYS A 32 0.166 -1.499 -1.020 1.00 0.00 S ATOM 0 H CYS A 32 2.089 1.197 -0.250 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.734 1.734 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.309 0.397 -1.231 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.296 0.769 -1.829 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.896 -2.190 -0.732 1.00 0.00 H new ATOM 474 N VAL A 33 -1.047 -0.136 2.089 1.00 0.00 N ATOM 475 CA VAL A 33 -1.155 -1.021 3.237 1.00 0.00 C ATOM 476 C VAL A 33 -1.914 -2.286 2.830 1.00 0.00 C ATOM 477 O VAL A 33 -2.664 -2.278 1.855 1.00 0.00 O ATOM 478 CB VAL A 33 -1.807 -0.282 4.407 1.00 0.00 C ATOM 479 CG1 VAL A 33 -2.121 -1.244 5.555 1.00 0.00 C ATOM 480 CG2 VAL A 33 -0.925 0.873 4.886 1.00 0.00 C ATOM 0 H VAL A 33 -1.922 0.307 1.808 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.166 -1.330 3.576 1.00 0.00 H new ATOM 0 HB VAL A 33 -2.749 0.139 4.055 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.584 -0.694 6.374 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -2.805 -2.017 5.205 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -1.198 -1.707 5.904 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -1.412 1.382 5.718 1.00 0.00 H new ATOM 0 HG22 VAL A 33 0.039 0.483 5.213 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -0.773 1.578 4.069 1.00 0.00 H new ATOM 490 N CYS A 34 -1.693 -3.343 3.599 1.00 0.00 N ATOM 491 CA CYS A 34 -2.347 -4.613 3.331 1.00 0.00 C ATOM 492 C CYS A 34 -3.794 -4.519 3.818 1.00 0.00 C ATOM 493 O CYS A 34 -4.196 -3.509 4.395 1.00 0.00 O ATOM 494 CB CYS A 34 -1.601 -5.781 3.978 1.00 0.00 C ATOM 495 SG CYS A 34 -0.790 -6.922 2.800 1.00 0.00 S ATOM 0 H CYS A 34 -1.071 -3.346 4.407 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.337 -4.812 2.259 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.845 -5.381 4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.304 -6.350 4.587 1.00 0.00 H new ATOM 500 N HIS A 35 -4.539 -5.586 3.568 1.00 0.00 N ATOM 501 CA HIS A 35 -5.933 -5.638 3.973 1.00 0.00 C ATOM 502 C HIS A 35 -6.075 -6.522 5.214 1.00 0.00 C ATOM 503 O HIS A 35 -7.168 -6.660 5.761 1.00 0.00 O ATOM 504 CB HIS A 35 -6.820 -6.096 2.814 1.00 0.00 C ATOM 505 CG HIS A 35 -7.975 -5.168 2.519 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.901 -3.798 2.706 1.00 0.00 N ATOM 507 CD2 HIS A 35 -9.229 -5.426 2.049 1.00 0.00 C ATOM 508 CE1 HIS A 35 -9.066 -3.267 2.362 1.00 0.00 C ATOM 509 NE2 HIS A 35 -9.886 -4.278 1.955 1.00 0.00 N ATOM 0 H HIS A 35 -4.203 -6.422 3.090 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.274 -4.638 4.241 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.207 -6.193 1.918 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.213 -7.087 3.040 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -9.621 -6.400 1.796 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.321 -2.218 2.398 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.847 -4.169 1.631 1.00 0.00 H new ATOM 517 N SER A 36 -4.954 -7.099 5.622 1.00 0.00 N ATOM 518 CA SER A 36 -4.939 -7.966 6.787 1.00 0.00 C ATOM 519 C SER A 36 -5.568 -9.317 6.441 1.00 0.00 C ATOM 520 O SER A 36 -6.629 -9.372 5.822 1.00 0.00 O ATOM 521 CB SER A 36 -5.677 -7.323 7.962 1.00 0.00 C ATOM 522 OG SER A 36 -5.206 -7.805 9.217 1.00 0.00 O ATOM 0 H SER A 36 -4.049 -6.983 5.166 1.00 0.00 H new ATOM 0 HA SER A 36 -3.902 -8.120 7.085 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.553 -6.241 7.920 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.744 -7.525 7.874 1.00 0.00 H new ATOM 0 HG SER A 36 -5.701 -7.369 9.942 1.00 0.00 H new ATOM 528 N GLY A 37 -4.886 -10.375 6.856 1.00 0.00 N ATOM 529 CA GLY A 37 -5.364 -11.722 6.599 1.00 0.00 C ATOM 530 C GLY A 37 -4.622 -12.352 5.418 1.00 0.00 C ATOM 531 O GLY A 37 -5.057 -13.366 4.876 1.00 0.00 O ATOM 0 H GLY A 37 -4.006 -10.326 7.369 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.226 -12.336 7.489 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.434 -11.698 6.390 1.00 0.00 H new ATOM 535 N TYR A 38 -3.514 -11.722 5.055 1.00 0.00 N ATOM 536 CA TYR A 38 -2.706 -12.208 3.949 1.00 0.00 C ATOM 537 C TYR A 38 -1.370 -12.763 4.446 1.00 0.00 C ATOM 538 O TYR A 38 -1.215 -13.045 5.634 1.00 0.00 O ATOM 539 CB TYR A 38 -2.440 -10.995 3.056 1.00 0.00 C ATOM 540 CG TYR A 38 -3.708 -10.279 2.583 1.00 0.00 C ATOM 541 CD1 TYR A 38 -4.934 -10.904 2.692 1.00 0.00 C ATOM 542 CD2 TYR A 38 -3.626 -9.011 2.048 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.126 -10.232 2.247 1.00 0.00 C ATOM 544 CE2 TYR A 38 -4.819 -8.338 1.603 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.010 -8.982 1.725 1.00 0.00 C ATOM 546 OH TYR A 38 -7.136 -8.347 1.304 1.00 0.00 O ATOM 0 H TYR A 38 -3.157 -10.880 5.507 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.222 -13.011 3.422 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.816 -10.286 3.600 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.870 -11.317 2.184 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -4.998 -11.897 3.111 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -2.667 -8.522 1.963 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.091 -10.710 2.326 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.769 -7.345 1.182 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.894 -7.633 0.678 1.00 0.00 H new ATOM 556 N VAL A 39 -0.439 -12.903 3.514 1.00 0.00 N ATOM 557 CA VAL A 39 0.878 -13.418 3.843 1.00 0.00 C ATOM 558 C VAL A 39 1.710 -12.307 4.486 1.00 0.00 C ATOM 559 O VAL A 39 1.593 -12.054 5.685 1.00 0.00 O ATOM 560 CB VAL A 39 1.536 -14.011 2.595 1.00 0.00 C ATOM 561 CG1 VAL A 39 3.017 -14.305 2.842 1.00 0.00 C ATOM 562 CG2 VAL A 39 0.797 -15.267 2.130 1.00 0.00 C ATOM 0 H VAL A 39 -0.571 -12.668 2.530 1.00 0.00 H new ATOM 0 HA VAL A 39 0.800 -14.228 4.569 1.00 0.00 H new ATOM 0 HB VAL A 39 1.471 -13.270 1.798 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.460 -14.726 1.939 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.533 -13.381 3.103 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.115 -15.018 3.660 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.285 -15.668 1.242 1.00 0.00 H new ATOM 0 HG22 VAL A 39 0.815 -16.014 2.923 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.237 -15.014 1.893 1.00 0.00 H new ATOM 572 N GLY A 40 2.531 -11.673 3.662 1.00 0.00 N ATOM 573 CA GLY A 40 3.381 -10.594 4.136 1.00 0.00 C ATOM 574 C GLY A 40 4.395 -10.185 3.066 1.00 0.00 C ATOM 575 O GLY A 40 5.558 -9.926 3.373 1.00 0.00 O ATOM 0 H GLY A 40 2.626 -11.886 2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.767 -9.735 4.408 1.00 0.00 H new ATOM 0 HA3 GLY A 40 3.906 -10.909 5.038 1.00 0.00 H new ATOM 579 N ALA A 41 3.918 -10.141 1.830 1.00 0.00 N ATOM 580 CA ALA A 41 4.767 -9.766 0.712 1.00 0.00 C ATOM 581 C ALA A 41 4.341 -8.393 0.189 1.00 0.00 C ATOM 582 O ALA A 41 4.918 -7.375 0.566 1.00 0.00 O ATOM 583 CB ALA A 41 4.697 -10.849 -0.367 1.00 0.00 C ATOM 0 H ALA A 41 2.954 -10.359 1.579 1.00 0.00 H new ATOM 0 HA ALA A 41 5.807 -9.688 1.030 1.00 0.00 H new ATOM 0 HB1 ALA A 41 5.334 -10.568 -1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.039 -11.798 0.047 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.668 -10.954 -0.711 1.00 0.00 H new ATOM 589 N ARG A 42 3.333 -8.410 -0.670 1.00 0.00 N ATOM 590 CA ARG A 42 2.822 -7.180 -1.249 1.00 0.00 C ATOM 591 C ARG A 42 1.307 -7.092 -1.058 1.00 0.00 C ATOM 592 O ARG A 42 0.674 -6.142 -1.517 1.00 0.00 O ATOM 593 CB ARG A 42 3.146 -7.096 -2.742 1.00 0.00 C ATOM 594 CG ARG A 42 3.474 -5.659 -3.153 1.00 0.00 C ATOM 595 CD ARG A 42 4.964 -5.501 -3.455 1.00 0.00 C ATOM 596 NE ARG A 42 5.691 -5.109 -2.227 1.00 0.00 N ATOM 597 CZ ARG A 42 5.348 -4.063 -1.445 1.00 0.00 C ATOM 598 NH1 ARG A 42 4.582 -3.113 -1.948 1.00 0.00 N ATOM 599 NH2 ARG A 42 5.782 -3.991 -0.170 1.00 0.00 N ATOM 0 H ARG A 42 2.856 -9.257 -0.979 1.00 0.00 H new ATOM 0 HA ARG A 42 3.305 -6.348 -0.737 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.991 -7.745 -2.971 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.298 -7.459 -3.323 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.890 -5.387 -4.032 1.00 0.00 H new ATOM 0 HG3 ARG A 42 3.187 -4.974 -2.355 1.00 0.00 H new ATOM 0 HD2 ARG A 42 5.366 -6.437 -3.842 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.109 -4.747 -4.229 1.00 0.00 H new ATOM 0 HE ARG A 42 6.502 -5.664 -1.954 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.259 -3.176 -2.913 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.313 -2.316 -1.371 1.00 0.00 H new ATOM 0 HH21 ARG A 42 6.374 -4.730 0.210 1.00 0.00 H new ATOM 0 HH22 ARG A 42 5.519 -3.198 0.414 1.00 0.00 H new ATOM 609 N CYS A 43 0.769 -8.095 -0.380 1.00 0.00 N ATOM 610 CA CYS A 43 -0.661 -8.144 -0.122 1.00 0.00 C ATOM 611 C CYS A 43 -1.352 -8.725 -1.357 1.00 0.00 C ATOM 612 O CYS A 43 -2.062 -8.015 -2.067 1.00 0.00 O ATOM 613 CB CYS A 43 -1.215 -6.766 0.247 1.00 0.00 C ATOM 614 SG CYS A 43 -0.198 -5.823 1.441 1.00 0.00 S ATOM 0 H CYS A 43 1.298 -8.881 -0.001 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.857 -8.785 0.738 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.320 -6.177 -0.664 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -2.215 -6.892 0.663 1.00 0.00 H new ATOM 619 N GLU A 44 -1.119 -10.011 -1.574 1.00 0.00 N ATOM 620 CA GLU A 44 -1.711 -10.696 -2.711 1.00 0.00 C ATOM 621 C GLU A 44 -2.069 -12.135 -2.335 1.00 0.00 C ATOM 622 O GLU A 44 -3.141 -12.626 -2.691 1.00 0.00 O ATOM 623 CB GLU A 44 -0.774 -10.662 -3.920 1.00 0.00 C ATOM 624 CG GLU A 44 -1.098 -11.794 -4.897 1.00 0.00 C ATOM 625 CD GLU A 44 -0.707 -11.413 -6.327 1.00 0.00 C ATOM 626 OE1 GLU A 44 0.560 -11.283 -6.529 1.00 0.00 O ATOM 627 OE2 GLU A 44 -1.585 -11.254 -7.188 1.00 0.00 O ATOM 0 H GLU A 44 -0.529 -10.596 -0.983 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.627 -10.175 -2.988 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.864 -9.702 -4.428 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.260 -10.750 -3.586 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.567 -12.699 -4.600 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.163 -12.021 -4.856 1.00 0.00 H new ATOM 634 N HIS A 45 -1.153 -12.773 -1.622 1.00 0.00 N ATOM 635 CA HIS A 45 -1.358 -14.146 -1.195 1.00 0.00 C ATOM 636 C HIS A 45 -2.090 -14.161 0.150 1.00 0.00 C ATOM 637 O HIS A 45 -2.053 -13.181 0.891 1.00 0.00 O ATOM 638 CB HIS A 45 -0.032 -14.908 -1.156 1.00 0.00 C ATOM 639 CG HIS A 45 0.297 -15.632 -2.440 1.00 0.00 C ATOM 640 ND1 HIS A 45 -0.204 -15.243 -3.669 1.00 0.00 N ATOM 641 CD2 HIS A 45 1.082 -16.724 -2.671 1.00 0.00 C ATOM 642 CE1 HIS A 45 0.265 -16.071 -4.592 1.00 0.00 C ATOM 643 NE2 HIS A 45 1.060 -16.988 -3.971 1.00 0.00 N ATOM 0 H HIS A 45 -0.266 -12.364 -1.329 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.987 -14.665 -1.919 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.772 -14.207 -0.930 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.064 -15.631 -0.341 1.00 0.00 H new ATOM 0 HD2 HIS A 45 1.628 -17.279 -1.923 1.00 0.00 H new ATOM 0 HE1 HIS A 45 0.054 -16.027 -5.650 1.00 0.00 H new ATOM 0 HE2 HIS A 45 1.556 -17.752 -4.430 1.00 0.00 H new ATOM 651 N ALA A 46 -2.736 -15.285 0.423 1.00 0.00 N ATOM 652 CA ALA A 46 -3.475 -15.440 1.664 1.00 0.00 C ATOM 653 C ALA A 46 -2.970 -16.683 2.400 1.00 0.00 C ATOM 654 O ALA A 46 -3.195 -17.808 1.954 1.00 0.00 O ATOM 655 CB ALA A 46 -4.973 -15.511 1.361 1.00 0.00 C ATOM 0 H ALA A 46 -2.763 -16.097 -0.194 1.00 0.00 H new ATOM 0 HA ALA A 46 -3.315 -14.582 2.316 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.527 -15.627 2.292 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.287 -14.594 0.864 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.173 -16.363 0.711 1.00 0.00 H new ATOM 661 N ASP A 47 -2.296 -16.438 3.514 1.00 0.00 N ATOM 662 CA ASP A 47 -1.758 -17.524 4.317 1.00 0.00 C ATOM 663 C ASP A 47 -2.873 -18.525 4.628 1.00 0.00 C ATOM 664 O ASP A 47 -3.189 -19.382 3.804 1.00 0.00 O ATOM 665 CB ASP A 47 -1.205 -17.005 5.646 1.00 0.00 C ATOM 666 CG ASP A 47 -0.893 -18.085 6.682 1.00 0.00 C ATOM 667 OD1 ASP A 47 -0.647 -19.254 6.194 1.00 0.00 O ATOM 668 OD2 ASP A 47 -0.884 -17.824 7.895 1.00 0.00 O ATOM 0 H ASP A 47 -2.110 -15.504 3.880 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.954 -17.995 3.751 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -0.295 -16.440 5.447 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -1.926 -16.309 6.075 1.00 0.00 H new ATOM 673 N LEU A 48 -3.437 -18.382 5.818 1.00 0.00 N ATOM 674 CA LEU A 48 -4.510 -19.263 6.246 1.00 0.00 C ATOM 675 C LEU A 48 -4.017 -20.712 6.216 1.00 0.00 C ATOM 676 O LEU A 48 -4.820 -21.644 6.219 1.00 0.00 O ATOM 677 CB LEU A 48 -5.768 -19.024 5.408 1.00 0.00 C ATOM 678 CG LEU A 48 -6.987 -18.492 6.165 1.00 0.00 C ATOM 679 CD1 LEU A 48 -7.121 -16.978 5.992 1.00 0.00 C ATOM 680 CD2 LEU A 48 -8.259 -19.232 5.745 1.00 0.00 C ATOM 0 H LEU A 48 -3.172 -17.670 6.499 1.00 0.00 H new ATOM 0 HA LEU A 48 -4.795 -19.043 7.275 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -5.523 -18.320 4.613 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.044 -19.963 4.928 1.00 0.00 H new ATOM 0 HG LEU A 48 -6.840 -18.683 7.228 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -7.995 -16.625 6.540 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -6.228 -16.487 6.379 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.236 -16.741 4.934 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -9.110 -18.835 6.298 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -8.424 -19.094 4.676 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -8.150 -20.295 5.961 1.00 0.00 H new ATOM 692 N LEU A 49 -2.701 -20.855 6.187 1.00 0.00 N ATOM 693 CA LEU A 49 -2.092 -22.174 6.156 1.00 0.00 C ATOM 694 C LEU A 49 -1.138 -22.318 7.343 1.00 0.00 C ATOM 695 O LEU A 49 -1.578 -22.445 8.486 1.00 0.00 O ATOM 696 CB LEU A 49 -1.429 -22.426 4.801 1.00 0.00 C ATOM 697 CG LEU A 49 -0.623 -23.721 4.679 1.00 0.00 C ATOM 698 CD1 LEU A 49 -1.412 -24.790 3.922 1.00 0.00 C ATOM 699 CD2 LEU A 49 0.744 -23.458 4.042 1.00 0.00 C ATOM 0 H LEU A 49 -2.039 -20.079 6.184 1.00 0.00 H new ATOM 0 HA LEU A 49 -2.853 -22.947 6.262 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -2.204 -22.430 4.035 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -0.768 -21.588 4.581 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.442 -24.106 5.683 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -0.816 -25.700 3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -2.338 -25.005 4.455 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -1.645 -24.429 2.920 1.00 0.00 H new ATOM 0 HD21 LEU A 49 1.297 -24.395 3.967 1.00 0.00 H new ATOM 0 HD22 LEU A 49 0.606 -23.037 3.046 1.00 0.00 H new ATOM 0 HD23 LEU A 49 1.304 -22.755 4.659 1.00 0.00 H new ATOM 711 N ALA A 50 0.150 -22.295 7.034 1.00 0.00 N ATOM 712 CA ALA A 50 1.169 -22.422 8.062 1.00 0.00 C ATOM 713 C ALA A 50 0.995 -23.759 8.784 1.00 0.00 C ATOM 714 O ALA A 50 1.732 -24.701 8.422 1.00 0.00 O ATOM 715 CB ALA A 50 1.084 -21.228 9.015 1.00 0.00 C ATOM 0 H ALA A 50 0.511 -22.190 6.086 1.00 0.00 H new ATOM 0 HA ALA A 50 2.165 -22.415 7.619 1.00 0.00 H new ATOM 0 HB1 ALA A 50 1.848 -21.323 9.786 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.244 -20.305 8.457 1.00 0.00 H new ATOM 0 HB3 ALA A 50 0.099 -21.204 9.481 1.00 0.00 H new TER 721 ALA A 50