USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 284 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 :FLIP no HE2:sc= 0.00227 F(o=-1.3,f=-0.6) USER MOD Set 1.2: A 35 HIS :FLIP no HD1:sc= -0.599 F(o=-3.4,f=-0.6) USER MOD Set 2.1: A 16 CYS SG : rot -86:sc= -12.3! USER MOD Set 2.2: A 32 CYS SG : rot 109:sc= -11.6! USER MOD Single : A 4 HIS : no HE2:sc= 0.314! C(o=0.31!,f=-2.7!) USER MOD Single : A 6 ASN : amide:sc= -1.73! C(o=-1.7!,f=-11!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HE2:sc= -8.19! C(o=-8.2!,f=-7.8!) USER MOD Single : A 13 THR OG1 : rot -40:sc= -1.91 USER MOD Single : A 14 GLN : amide:sc= -0.141 K(o=-0.14,f=-2.2!) USER MOD Single : A 20 THR OG1 : rot 180:sc= -1.53 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) 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 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 44 N HIS A 4 -2.905 14.525 3.669 1.00 0.00 N ATOM 45 CA HIS A 4 -1.742 14.564 2.800 1.00 0.00 C ATOM 46 C HIS A 4 -1.176 13.152 2.636 1.00 0.00 C ATOM 47 O HIS A 4 0.021 12.934 2.816 1.00 0.00 O ATOM 48 CB HIS A 4 -0.705 15.560 3.323 1.00 0.00 C ATOM 49 CG HIS A 4 -1.252 16.948 3.558 1.00 0.00 C ATOM 50 ND1 HIS A 4 -2.552 17.182 3.973 1.00 0.00 N ATOM 51 CD2 HIS A 4 -0.662 18.171 3.432 1.00 0.00 C ATOM 52 CE1 HIS A 4 -2.724 18.490 4.089 1.00 0.00 C ATOM 53 NE2 HIS A 4 -1.553 19.102 3.751 1.00 0.00 N ATOM 0 HA HIS A 4 -2.035 14.918 1.812 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -0.291 15.181 4.257 1.00 0.00 H new ATOM 0 HB3 HIS A 4 0.118 15.620 2.611 1.00 0.00 H new ATOM 0 HD1 HIS A 4 -3.257 16.469 4.158 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.357 18.352 3.125 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -3.633 18.985 4.397 1.00 0.00 H new ATOM 61 N PHE A 5 -2.064 12.228 2.297 1.00 0.00 N ATOM 62 CA PHE A 5 -1.669 10.844 2.106 1.00 0.00 C ATOM 63 C PHE A 5 -2.867 9.983 1.700 1.00 0.00 C ATOM 64 O PHE A 5 -3.272 9.087 2.441 1.00 0.00 O ATOM 65 CB PHE A 5 -1.129 10.344 3.448 1.00 0.00 C ATOM 66 CG PHE A 5 -0.376 9.015 3.360 1.00 0.00 C ATOM 67 CD1 PHE A 5 -0.353 8.322 2.190 1.00 0.00 C ATOM 68 CD2 PHE A 5 0.271 8.526 4.452 1.00 0.00 C ATOM 69 CE1 PHE A 5 0.345 7.088 2.109 1.00 0.00 C ATOM 70 CE2 PHE A 5 0.969 7.293 4.371 1.00 0.00 C ATOM 71 CZ PHE A 5 0.991 6.600 3.201 1.00 0.00 C ATOM 0 H PHE A 5 -3.056 12.412 2.150 1.00 0.00 H new ATOM 0 HA PHE A 5 -0.922 10.776 1.315 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -0.463 11.100 3.864 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -1.961 10.233 4.144 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.866 8.710 1.322 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.254 9.076 5.381 1.00 0.00 H new ATOM 0 HE1 PHE A 5 0.363 6.537 1.180 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.483 6.905 5.238 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.522 5.662 3.139 1.00 0.00 H new ATOM 81 N ASN A 6 -3.399 10.282 0.525 1.00 0.00 N ATOM 82 CA ASN A 6 -4.541 9.546 0.011 1.00 0.00 C ATOM 83 C ASN A 6 -4.344 9.284 -1.483 1.00 0.00 C ATOM 84 O ASN A 6 -4.015 8.168 -1.883 1.00 0.00 O ATOM 85 CB ASN A 6 -5.834 10.346 0.184 1.00 0.00 C ATOM 86 CG ASN A 6 -5.552 11.850 0.186 1.00 0.00 C ATOM 87 OD1 ASN A 6 -4.566 12.324 -0.353 1.00 0.00 O ATOM 88 ND2 ASN A 6 -6.471 12.572 0.822 1.00 0.00 N ATOM 0 H ASN A 6 -3.060 11.025 -0.087 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.617 8.611 0.566 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -6.527 10.103 -0.622 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.319 10.062 1.118 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.373 13.586 0.880 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -7.273 12.112 1.252 1.00 0.00 H new ATOM 95 N ASP A 7 -4.552 10.331 -2.269 1.00 0.00 N ATOM 96 CA ASP A 7 -4.401 10.228 -3.709 1.00 0.00 C ATOM 97 C ASP A 7 -3.203 9.333 -4.029 1.00 0.00 C ATOM 98 O ASP A 7 -2.063 9.684 -3.728 1.00 0.00 O ATOM 99 CB ASP A 7 -4.148 11.600 -4.337 1.00 0.00 C ATOM 100 CG ASP A 7 -4.869 12.765 -3.657 1.00 0.00 C ATOM 101 OD1 ASP A 7 -4.274 13.243 -2.617 1.00 0.00 O ATOM 102 OD2 ASP A 7 -5.946 13.194 -4.098 1.00 0.00 O ATOM 0 H ASP A 7 -4.824 11.255 -1.934 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.322 9.811 -4.115 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.076 11.797 -4.322 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -4.452 11.566 -5.383 1.00 0.00 H new ATOM 107 N CYS A 8 -3.501 8.193 -4.637 1.00 0.00 N ATOM 108 CA CYS A 8 -2.462 7.244 -5.001 1.00 0.00 C ATOM 109 C CYS A 8 -2.715 6.783 -6.438 1.00 0.00 C ATOM 110 O CYS A 8 -3.760 6.205 -6.733 1.00 0.00 O ATOM 111 CB CYS A 8 -2.403 6.068 -4.025 1.00 0.00 C ATOM 112 SG CYS A 8 -3.540 4.688 -4.417 1.00 0.00 S ATOM 0 H CYS A 8 -4.447 7.906 -4.887 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.487 7.728 -4.942 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.383 5.684 -4.001 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.629 6.433 -3.023 1.00 0.00 H new ATOM 117 N PRO A 9 -1.716 7.064 -7.315 1.00 0.00 N ATOM 118 CA PRO A 9 -1.819 6.684 -8.714 1.00 0.00 C ATOM 119 C PRO A 9 -1.600 5.180 -8.892 1.00 0.00 C ATOM 120 O PRO A 9 -1.208 4.491 -7.951 1.00 0.00 O ATOM 121 CB PRO A 9 -0.774 7.525 -9.429 1.00 0.00 C ATOM 122 CG PRO A 9 0.188 7.999 -8.352 1.00 0.00 C ATOM 123 CD PRO A 9 -0.464 7.747 -7.002 1.00 0.00 C ATOM 0 HA PRO A 9 -2.810 6.869 -9.127 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.254 6.940 -10.187 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.236 8.370 -9.940 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.135 7.465 -8.424 1.00 0.00 H new ATOM 0 HG3 PRO A 9 0.409 9.059 -8.477 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.172 7.134 -6.364 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.645 8.681 -6.469 1.00 0.00 H new ATOM 131 N ASP A 10 -1.862 4.716 -10.104 1.00 0.00 N ATOM 132 CA ASP A 10 -1.698 3.306 -10.417 1.00 0.00 C ATOM 133 C ASP A 10 -0.211 2.999 -10.605 1.00 0.00 C ATOM 134 O ASP A 10 0.375 2.252 -9.823 1.00 0.00 O ATOM 135 CB ASP A 10 -2.423 2.941 -11.714 1.00 0.00 C ATOM 136 CG ASP A 10 -3.896 2.562 -11.547 1.00 0.00 C ATOM 137 OD1 ASP A 10 -4.603 3.406 -10.874 1.00 0.00 O ATOM 138 OD2 ASP A 10 -4.345 1.515 -12.036 1.00 0.00 O ATOM 0 H ASP A 10 -2.187 5.291 -10.882 1.00 0.00 H new ATOM 0 HA ASP A 10 -2.118 2.728 -9.594 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.356 3.786 -12.400 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -1.900 2.108 -12.183 1.00 0.00 H new ATOM 143 N SER A 11 0.356 3.591 -11.646 1.00 0.00 N ATOM 144 CA SER A 11 1.764 3.390 -11.946 1.00 0.00 C ATOM 145 C SER A 11 2.597 3.538 -10.670 1.00 0.00 C ATOM 146 O SER A 11 2.944 4.651 -10.279 1.00 0.00 O ATOM 147 CB SER A 11 2.245 4.375 -13.012 1.00 0.00 C ATOM 148 OG SER A 11 3.665 4.499 -13.022 1.00 0.00 O ATOM 0 H SER A 11 -0.134 4.210 -12.292 1.00 0.00 H new ATOM 0 HA SER A 11 1.890 2.381 -12.339 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.903 4.044 -13.993 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.797 5.352 -12.831 1.00 0.00 H new ATOM 0 HG SER A 11 3.933 5.136 -13.717 1.00 0.00 H new ATOM 154 N HIS A 12 2.893 2.400 -10.060 1.00 0.00 N ATOM 155 CA HIS A 12 3.678 2.390 -8.837 1.00 0.00 C ATOM 156 C HIS A 12 2.814 2.864 -7.668 1.00 0.00 C ATOM 157 O HIS A 12 1.828 3.572 -7.867 1.00 0.00 O ATOM 158 CB HIS A 12 4.955 3.216 -9.006 1.00 0.00 C ATOM 159 CG HIS A 12 4.983 4.478 -8.176 1.00 0.00 C ATOM 160 ND1 HIS A 12 4.775 5.736 -8.717 1.00 0.00 N ATOM 161 CD2 HIS A 12 5.194 4.665 -6.842 1.00 0.00 C ATOM 162 CE1 HIS A 12 4.861 6.629 -7.744 1.00 0.00 C ATOM 163 NE2 HIS A 12 5.121 5.964 -6.582 1.00 0.00 N ATOM 0 H HIS A 12 2.604 1.479 -10.389 1.00 0.00 H new ATOM 0 HA HIS A 12 4.000 1.373 -8.614 1.00 0.00 H new ATOM 0 HB2 HIS A 12 5.813 2.599 -8.740 1.00 0.00 H new ATOM 0 HB3 HIS A 12 5.068 3.482 -10.057 1.00 0.00 H new ATOM 0 HD1 HIS A 12 4.587 5.940 -9.699 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.388 3.887 -6.119 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.745 7.697 -7.851 1.00 0.00 H new ATOM 171 N THR A 13 3.216 2.456 -6.473 1.00 0.00 N ATOM 172 CA THR A 13 2.490 2.830 -5.271 1.00 0.00 C ATOM 173 C THR A 13 1.356 1.839 -5.002 1.00 0.00 C ATOM 174 O THR A 13 0.912 1.693 -3.865 1.00 0.00 O ATOM 175 CB THR A 13 2.009 4.273 -5.440 1.00 0.00 C ATOM 176 OG1 THR A 13 2.079 4.817 -4.125 1.00 0.00 O ATOM 177 CG2 THR A 13 0.525 4.357 -5.800 1.00 0.00 C ATOM 0 H THR A 13 4.035 1.870 -6.312 1.00 0.00 H new ATOM 0 HA THR A 13 3.132 2.786 -4.391 1.00 0.00 H new ATOM 0 HB THR A 13 2.598 4.764 -6.214 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.770 4.149 -3.478 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.235 5.402 -5.908 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.348 3.832 -6.739 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.068 3.896 -5.010 1.00 0.00 H new ATOM 185 N GLN A 14 0.921 1.183 -6.068 1.00 0.00 N ATOM 186 CA GLN A 14 -0.152 0.210 -5.961 1.00 0.00 C ATOM 187 C GLN A 14 0.411 -1.211 -6.036 1.00 0.00 C ATOM 188 O GLN A 14 -0.314 -2.153 -6.355 1.00 0.00 O ATOM 189 CB GLN A 14 -1.210 0.439 -7.043 1.00 0.00 C ATOM 190 CG GLN A 14 -2.620 0.395 -6.449 1.00 0.00 C ATOM 191 CD GLN A 14 -3.648 -0.006 -7.508 1.00 0.00 C ATOM 192 OE1 GLN A 14 -3.323 -0.548 -8.552 1.00 0.00 O ATOM 193 NE2 GLN A 14 -4.904 0.291 -7.183 1.00 0.00 N ATOM 0 H GLN A 14 1.292 1.307 -7.010 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.637 0.337 -4.993 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -1.043 1.404 -7.522 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -1.114 -0.322 -7.818 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.648 -0.315 -5.622 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.877 1.372 -6.039 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -5.107 0.745 -6.292 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.664 0.065 -7.825 1.00 0.00 H new ATOM 202 N PHE A 15 1.696 -1.320 -5.738 1.00 0.00 N ATOM 203 CA PHE A 15 2.364 -2.611 -5.768 1.00 0.00 C ATOM 204 C PHE A 15 1.766 -3.562 -4.731 1.00 0.00 C ATOM 205 O PHE A 15 2.375 -3.817 -3.693 1.00 0.00 O ATOM 206 CB PHE A 15 3.834 -2.361 -5.426 1.00 0.00 C ATOM 207 CG PHE A 15 4.570 -1.486 -6.443 1.00 0.00 C ATOM 208 CD1 PHE A 15 4.280 -1.593 -7.768 1.00 0.00 C ATOM 209 CD2 PHE A 15 5.515 -0.602 -6.023 1.00 0.00 C ATOM 210 CE1 PHE A 15 4.963 -0.781 -8.711 1.00 0.00 C ATOM 211 CE2 PHE A 15 6.198 0.209 -6.967 1.00 0.00 C ATOM 212 CZ PHE A 15 5.908 0.102 -8.291 1.00 0.00 C ATOM 0 H PHE A 15 2.293 -0.536 -5.474 1.00 0.00 H new ATOM 0 HA PHE A 15 2.247 -3.068 -6.750 1.00 0.00 H new ATOM 0 HB2 PHE A 15 3.893 -1.888 -4.446 1.00 0.00 H new ATOM 0 HB3 PHE A 15 4.347 -3.320 -5.349 1.00 0.00 H new ATOM 0 HD1 PHE A 15 3.531 -2.295 -8.102 1.00 0.00 H new ATOM 0 HD2 PHE A 15 5.746 -0.517 -4.971 1.00 0.00 H new ATOM 0 HE1 PHE A 15 4.732 -0.865 -9.763 1.00 0.00 H new ATOM 0 HE2 PHE A 15 6.948 0.911 -6.633 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.428 0.718 -9.009 1.00 0.00 H new ATOM 222 N CYS A 16 0.579 -4.061 -5.047 1.00 0.00 N ATOM 223 CA CYS A 16 -0.108 -4.979 -4.154 1.00 0.00 C ATOM 224 C CYS A 16 -1.190 -5.707 -4.954 1.00 0.00 C ATOM 225 O CYS A 16 -2.145 -5.087 -5.420 1.00 0.00 O ATOM 226 CB CYS A 16 -0.687 -4.257 -2.936 1.00 0.00 C ATOM 227 SG CYS A 16 -0.962 -2.462 -3.167 1.00 0.00 S ATOM 0 H CYS A 16 0.076 -3.847 -5.908 1.00 0.00 H new ATOM 0 HA CYS A 16 0.602 -5.706 -3.759 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.635 -4.724 -2.671 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.013 -4.401 -2.091 1.00 0.00 H new ATOM 0 HG CYS A 16 0.134 -1.817 -2.899 1.00 0.00 H new ATOM 232 N PHE A 17 -1.005 -7.012 -5.089 1.00 0.00 N ATOM 233 CA PHE A 17 -1.954 -7.830 -5.823 1.00 0.00 C ATOM 234 C PHE A 17 -3.253 -8.008 -5.034 1.00 0.00 C ATOM 235 O PHE A 17 -4.259 -8.458 -5.581 1.00 0.00 O ATOM 236 CB PHE A 17 -1.302 -9.200 -6.024 1.00 0.00 C ATOM 237 CG PHE A 17 -0.642 -9.380 -7.393 1.00 0.00 C ATOM 238 CD1 PHE A 17 -1.379 -9.809 -8.452 1.00 0.00 C ATOM 239 CD2 PHE A 17 0.681 -9.111 -7.550 1.00 0.00 C ATOM 240 CE1 PHE A 17 -0.767 -9.977 -9.723 1.00 0.00 C ATOM 241 CE2 PHE A 17 1.294 -9.278 -8.820 1.00 0.00 C ATOM 242 CZ PHE A 17 0.557 -9.707 -9.879 1.00 0.00 C ATOM 0 H PHE A 17 -0.211 -7.523 -4.702 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.200 -7.352 -6.771 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.552 -9.352 -5.248 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.058 -9.974 -5.892 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.430 -10.022 -8.327 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.266 -8.770 -6.709 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.352 -10.319 -10.564 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.345 -9.064 -8.945 1.00 0.00 H new ATOM 0 HZ PHE A 17 1.023 -9.833 -10.845 1.00 0.00 H new ATOM 252 N HIS A 18 -3.188 -7.645 -3.762 1.00 0.00 N ATOM 253 CA HIS A 18 -4.347 -7.759 -2.891 1.00 0.00 C ATOM 254 C HIS A 18 -4.129 -6.914 -1.634 1.00 0.00 C ATOM 255 O HIS A 18 -3.918 -7.452 -0.549 1.00 0.00 O ATOM 256 CB HIS A 18 -4.647 -9.225 -2.576 1.00 0.00 C ATOM 257 CG HIS A 18 -6.032 -9.462 -2.022 1.00 0.00 C ATOM 258 ND1 HIS A 18 -6.825 -8.677 -1.239 1.00 0.00 N flip ATOM 259 CD2 HIS A 18 -6.745 -10.624 -2.261 1.00 0.00 C flip ATOM 260 CE1 HIS A 18 -7.962 -9.323 -1.013 1.00 0.00 C flip ATOM 261 NE2 HIS A 18 -7.915 -10.530 -1.644 1.00 0.00 N flip ATOM 0 H HIS A 18 -2.352 -7.272 -3.313 1.00 0.00 H new ATOM 0 HA HIS A 18 -5.229 -7.370 -3.400 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -4.524 -9.814 -3.485 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -3.912 -9.590 -1.858 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -6.585 -7.750 -0.887 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.406 -11.464 -2.850 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -8.789 -8.953 -0.425 1.00 0.00 H new ATOM 269 N GLY A 19 -4.186 -5.604 -1.823 1.00 0.00 N ATOM 270 CA GLY A 19 -3.998 -4.679 -0.719 1.00 0.00 C ATOM 271 C GLY A 19 -4.376 -3.253 -1.126 1.00 0.00 C ATOM 272 O GLY A 19 -4.514 -2.959 -2.312 1.00 0.00 O ATOM 0 H GLY A 19 -4.360 -5.161 -2.725 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.606 -4.992 0.130 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.958 -4.704 -0.392 1.00 0.00 H new ATOM 276 N THR A 20 -4.532 -2.407 -0.119 1.00 0.00 N ATOM 277 CA THR A 20 -4.891 -1.019 -0.358 1.00 0.00 C ATOM 278 C THR A 20 -3.703 -0.254 -0.946 1.00 0.00 C ATOM 279 O THR A 20 -2.568 -0.722 -0.883 1.00 0.00 O ATOM 280 CB THR A 20 -5.400 -0.429 0.959 1.00 0.00 C ATOM 281 OG1 THR A 20 -4.808 -1.252 1.961 1.00 0.00 O ATOM 282 CG2 THR A 20 -6.905 -0.634 1.151 1.00 0.00 C ATOM 0 H THR A 20 -4.417 -2.655 0.864 1.00 0.00 H new ATOM 0 HA THR A 20 -5.688 -0.939 -1.097 1.00 0.00 H new ATOM 0 HB THR A 20 -5.172 0.636 0.990 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.085 -0.938 2.847 1.00 0.00 H new ATOM 0 HG21 THR A 20 -7.214 -0.197 2.101 1.00 0.00 H new ATOM 0 HG22 THR A 20 -7.445 -0.151 0.337 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.130 -1.701 1.153 1.00 0.00 H new ATOM 290 N CYS A 21 -4.007 0.908 -1.505 1.00 0.00 N ATOM 291 CA CYS A 21 -2.979 1.741 -2.105 1.00 0.00 C ATOM 292 C CYS A 21 -2.993 3.101 -1.403 1.00 0.00 C ATOM 293 O CYS A 21 -4.058 3.639 -1.106 1.00 0.00 O ATOM 294 CB CYS A 21 -3.173 1.878 -3.617 1.00 0.00 C ATOM 295 SG CYS A 21 -2.251 3.258 -4.386 1.00 0.00 S ATOM 0 H CYS A 21 -4.951 1.292 -1.555 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.004 1.273 -1.971 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.869 0.946 -4.094 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -4.235 2.010 -3.822 1.00 0.00 H new ATOM 300 N ARG A 22 -1.797 3.615 -1.158 1.00 0.00 N ATOM 301 CA ARG A 22 -1.657 4.902 -0.497 1.00 0.00 C ATOM 302 C ARG A 22 -0.349 5.575 -0.915 1.00 0.00 C ATOM 303 O ARG A 22 0.644 4.899 -1.182 1.00 0.00 O ATOM 304 CB ARG A 22 -1.678 4.744 1.025 1.00 0.00 C ATOM 305 CG ARG A 22 -2.580 5.795 1.674 1.00 0.00 C ATOM 306 CD ARG A 22 -3.102 5.308 3.028 1.00 0.00 C ATOM 307 NE ARG A 22 -3.686 6.440 3.781 1.00 0.00 N ATOM 308 CZ ARG A 22 -4.914 6.423 4.343 1.00 0.00 C ATOM 309 NH1 ARG A 22 -5.880 5.616 3.853 1.00 0.00 N ATOM 310 NH2 ARG A 22 -5.156 7.206 5.376 1.00 0.00 N ATOM 0 H ARG A 22 -0.916 3.164 -1.405 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.501 5.523 -0.799 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -2.031 3.746 1.286 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.665 4.837 1.418 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.025 6.724 1.807 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -3.419 6.016 1.015 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -3.853 4.532 2.880 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.290 4.860 3.600 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.126 7.286 3.882 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.684 5.014 3.053 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.805 5.609 4.283 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -4.421 7.813 5.739 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.078 7.205 5.812 1.00 0.00 H new ATOM 320 N PHE A 23 -0.390 6.899 -0.959 1.00 0.00 N ATOM 321 CA PHE A 23 0.781 7.671 -1.341 1.00 0.00 C ATOM 322 C PHE A 23 1.009 8.835 -0.375 1.00 0.00 C ATOM 323 O PHE A 23 0.188 9.748 -0.293 1.00 0.00 O ATOM 324 CB PHE A 23 0.511 8.230 -2.739 1.00 0.00 C ATOM 325 CG PHE A 23 1.732 8.874 -3.398 1.00 0.00 C ATOM 326 CD1 PHE A 23 2.725 8.093 -3.901 1.00 0.00 C ATOM 327 CD2 PHE A 23 1.825 10.229 -3.480 1.00 0.00 C ATOM 328 CE1 PHE A 23 3.859 8.692 -4.513 1.00 0.00 C ATOM 329 CE2 PHE A 23 2.958 10.827 -4.091 1.00 0.00 C ATOM 330 CZ PHE A 23 3.952 10.046 -4.595 1.00 0.00 C ATOM 0 H PHE A 23 -1.215 7.456 -0.737 1.00 0.00 H new ATOM 0 HA PHE A 23 1.668 7.037 -1.320 1.00 0.00 H new ATOM 0 HB2 PHE A 23 0.149 7.424 -3.378 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -0.287 8.970 -2.675 1.00 0.00 H new ATOM 0 HD1 PHE A 23 2.652 7.017 -3.835 1.00 0.00 H new ATOM 0 HD2 PHE A 23 1.037 10.850 -3.080 1.00 0.00 H new ATOM 0 HE1 PHE A 23 4.647 8.072 -4.913 1.00 0.00 H new ATOM 0 HE2 PHE A 23 3.031 11.903 -4.156 1.00 0.00 H new ATOM 0 HZ PHE A 23 4.814 10.501 -5.060 1.00 0.00 H new ATOM 340 N LEU A 24 2.126 8.765 0.333 1.00 0.00 N ATOM 341 CA LEU A 24 2.471 9.803 1.290 1.00 0.00 C ATOM 342 C LEU A 24 2.767 11.104 0.542 1.00 0.00 C ATOM 343 O LEU A 24 3.919 11.523 0.449 1.00 0.00 O ATOM 344 CB LEU A 24 3.617 9.338 2.193 1.00 0.00 C ATOM 345 CG LEU A 24 3.423 9.564 3.694 1.00 0.00 C ATOM 346 CD1 LEU A 24 4.657 9.117 4.480 1.00 0.00 C ATOM 347 CD2 LEU A 24 3.054 11.020 3.985 1.00 0.00 C ATOM 0 H LEU A 24 2.804 8.006 0.264 1.00 0.00 H new ATOM 0 HA LEU A 24 1.631 10.003 1.955 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.777 8.273 2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.528 9.850 1.883 1.00 0.00 H new ATOM 0 HG LEU A 24 2.589 8.947 4.028 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.493 9.289 5.544 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.834 8.056 4.307 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.525 9.688 4.150 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.922 11.154 5.059 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.851 11.675 3.633 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.126 11.270 3.471 1.00 0.00 H new ATOM 359 N VAL A 25 1.705 11.706 0.027 1.00 0.00 N ATOM 360 CA VAL A 25 1.836 12.951 -0.710 1.00 0.00 C ATOM 361 C VAL A 25 2.867 13.844 -0.017 1.00 0.00 C ATOM 362 O VAL A 25 3.710 14.452 -0.675 1.00 0.00 O ATOM 363 CB VAL A 25 0.467 13.620 -0.855 1.00 0.00 C ATOM 364 CG1 VAL A 25 0.287 14.729 0.184 1.00 0.00 C ATOM 365 CG2 VAL A 25 0.267 14.158 -2.272 1.00 0.00 C ATOM 0 H VAL A 25 0.751 11.355 0.106 1.00 0.00 H new ATOM 0 HA VAL A 25 2.199 12.760 -1.720 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.297 12.864 -0.674 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.694 15.188 0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.365 14.306 1.185 1.00 0.00 H new ATOM 0 HG13 VAL A 25 1.061 15.484 0.048 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.713 14.628 -2.348 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.040 14.893 -2.495 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.331 13.337 -2.986 1.00 0.00 H new ATOM 375 N GLN A 26 2.766 13.895 1.303 1.00 0.00 N ATOM 376 CA GLN A 26 3.679 14.703 2.093 1.00 0.00 C ATOM 377 C GLN A 26 5.123 14.466 1.642 1.00 0.00 C ATOM 378 O GLN A 26 5.894 15.412 1.496 1.00 0.00 O ATOM 379 CB GLN A 26 3.517 14.414 3.587 1.00 0.00 C ATOM 380 CG GLN A 26 2.167 14.920 4.100 1.00 0.00 C ATOM 381 CD GLN A 26 2.247 15.288 5.582 1.00 0.00 C ATOM 382 OE1 GLN A 26 2.781 16.315 5.966 1.00 0.00 O ATOM 383 NE2 GLN A 26 1.688 14.393 6.392 1.00 0.00 N ATOM 0 H GLN A 26 2.065 13.390 1.845 1.00 0.00 H new ATOM 0 HA GLN A 26 3.435 15.753 1.932 1.00 0.00 H new ATOM 0 HB2 GLN A 26 3.599 13.342 3.765 1.00 0.00 H new ATOM 0 HB3 GLN A 26 4.324 14.892 4.143 1.00 0.00 H new ATOM 0 HG2 GLN A 26 1.857 15.790 3.522 1.00 0.00 H new ATOM 0 HG3 GLN A 26 1.407 14.153 3.953 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.257 13.553 6.005 1.00 0.00 H new ATOM 0 HE22 GLN A 26 1.690 14.546 7.400 1.00 0.00 H new ATOM 392 N GLU A 27 5.444 13.197 1.435 1.00 0.00 N ATOM 393 CA GLU A 27 6.780 12.824 1.005 1.00 0.00 C ATOM 394 C GLU A 27 6.738 12.236 -0.407 1.00 0.00 C ATOM 395 O GLU A 27 7.696 11.604 -0.849 1.00 0.00 O ATOM 396 CB GLU A 27 7.419 11.841 1.989 1.00 0.00 C ATOM 397 CG GLU A 27 8.565 12.503 2.757 1.00 0.00 C ATOM 398 CD GLU A 27 8.094 13.780 3.453 1.00 0.00 C ATOM 399 OE1 GLU A 27 6.970 13.823 3.976 1.00 0.00 O ATOM 400 OE2 GLU A 27 8.941 14.753 3.441 1.00 0.00 O ATOM 0 H GLU A 27 4.801 12.414 1.557 1.00 0.00 H new ATOM 0 HA GLU A 27 7.398 13.722 0.986 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.666 11.481 2.690 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.793 10.971 1.449 1.00 0.00 H new ATOM 0 HG2 GLU A 27 8.962 11.807 3.496 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.379 12.738 2.071 1.00 0.00 H new ATOM 407 N ASP A 28 5.617 12.464 -1.076 1.00 0.00 N ATOM 408 CA ASP A 28 5.437 11.965 -2.429 1.00 0.00 C ATOM 409 C ASP A 28 6.103 10.593 -2.554 1.00 0.00 C ATOM 410 O ASP A 28 6.833 10.340 -3.510 1.00 0.00 O ATOM 411 CB ASP A 28 6.084 12.900 -3.452 1.00 0.00 C ATOM 412 CG ASP A 28 7.559 13.218 -3.195 1.00 0.00 C ATOM 413 OD1 ASP A 28 7.901 13.947 -2.251 1.00 0.00 O ATOM 414 OD2 ASP A 28 8.386 12.675 -4.023 1.00 0.00 O ATOM 0 H ASP A 28 4.824 12.988 -0.706 1.00 0.00 H new ATOM 0 HA ASP A 28 4.367 11.902 -2.626 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.991 12.452 -4.441 1.00 0.00 H new ATOM 0 HB3 ASP A 28 5.524 13.835 -3.472 1.00 0.00 H new ATOM 419 N LYS A 29 5.827 9.746 -1.574 1.00 0.00 N ATOM 420 CA LYS A 29 6.391 8.406 -1.562 1.00 0.00 C ATOM 421 C LYS A 29 5.257 7.380 -1.620 1.00 0.00 C ATOM 422 O LYS A 29 4.209 7.573 -1.005 1.00 0.00 O ATOM 423 CB LYS A 29 7.322 8.227 -0.362 1.00 0.00 C ATOM 424 CG LYS A 29 6.525 7.965 0.917 1.00 0.00 C ATOM 425 CD LYS A 29 6.582 6.487 1.306 1.00 0.00 C ATOM 426 CE LYS A 29 7.281 6.301 2.655 1.00 0.00 C ATOM 427 NZ LYS A 29 8.709 5.968 2.457 1.00 0.00 N ATOM 0 H LYS A 29 5.221 9.961 -0.783 1.00 0.00 H new ATOM 0 HA LYS A 29 7.012 8.246 -2.443 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.003 7.396 -0.547 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.935 9.120 -0.236 1.00 0.00 H new ATOM 0 HG2 LYS A 29 6.923 8.574 1.729 1.00 0.00 H new ATOM 0 HG3 LYS A 29 5.488 8.267 0.771 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.571 6.082 1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 29 7.112 5.925 0.537 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.193 7.213 3.246 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.791 5.507 3.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 9.168 5.845 3.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 8.787 5.086 1.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 9.176 6.739 1.938 1.00 0.00 H new ATOM 440 N PRO A 30 5.512 6.284 -2.382 1.00 0.00 N ATOM 441 CA PRO A 30 4.525 5.227 -2.528 1.00 0.00 C ATOM 442 C PRO A 30 4.449 4.371 -1.262 1.00 0.00 C ATOM 443 O PRO A 30 5.470 4.071 -0.648 1.00 0.00 O ATOM 444 CB PRO A 30 4.968 4.441 -3.750 1.00 0.00 C ATOM 445 CG PRO A 30 6.430 4.796 -3.968 1.00 0.00 C ATOM 446 CD PRO A 30 6.742 6.022 -3.124 1.00 0.00 C ATOM 0 HA PRO A 30 3.514 5.611 -2.663 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.846 3.370 -3.590 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.368 4.704 -4.622 1.00 0.00 H new ATOM 0 HG2 PRO A 30 7.072 3.963 -3.683 1.00 0.00 H new ATOM 0 HG3 PRO A 30 6.621 4.999 -5.022 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.579 5.837 -2.451 1.00 0.00 H new ATOM 0 HD3 PRO A 30 7.017 6.873 -3.748 1.00 0.00 H new ATOM 454 N ALA A 31 3.225 4.002 -0.909 1.00 0.00 N ATOM 455 CA ALA A 31 3.002 3.186 0.272 1.00 0.00 C ATOM 456 C ALA A 31 1.605 2.565 0.200 1.00 0.00 C ATOM 457 O ALA A 31 0.611 3.227 0.497 1.00 0.00 O ATOM 458 CB ALA A 31 3.196 4.041 1.526 1.00 0.00 C ATOM 0 H ALA A 31 2.379 4.253 -1.420 1.00 0.00 H new ATOM 0 HA ALA A 31 3.724 2.370 0.318 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.029 3.430 2.413 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.212 4.436 1.544 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.486 4.868 1.516 1.00 0.00 H new ATOM 464 N CYS A 32 1.574 1.301 -0.195 1.00 0.00 N ATOM 465 CA CYS A 32 0.317 0.583 -0.309 1.00 0.00 C ATOM 466 C CYS A 32 0.139 -0.277 0.944 1.00 0.00 C ATOM 467 O CYS A 32 1.095 -0.878 1.430 1.00 0.00 O ATOM 468 CB CYS A 32 0.258 -0.254 -1.589 1.00 0.00 C ATOM 469 SG CYS A 32 0.707 -2.015 -1.376 1.00 0.00 S ATOM 0 H CYS A 32 2.400 0.756 -0.440 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.506 1.294 -0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.751 -0.198 -1.997 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.926 0.190 -2.328 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.358 -2.751 -1.490 1.00 0.00 H new ATOM 474 N VAL A 33 -1.094 -0.309 1.431 1.00 0.00 N ATOM 475 CA VAL A 33 -1.409 -1.085 2.618 1.00 0.00 C ATOM 476 C VAL A 33 -1.887 -2.476 2.200 1.00 0.00 C ATOM 477 O VAL A 33 -2.310 -2.675 1.062 1.00 0.00 O ATOM 478 CB VAL A 33 -2.430 -0.335 3.478 1.00 0.00 C ATOM 479 CG1 VAL A 33 -3.031 -1.256 4.542 1.00 0.00 C ATOM 480 CG2 VAL A 33 -1.802 0.905 4.116 1.00 0.00 C ATOM 0 H VAL A 33 -1.886 0.190 1.025 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.520 -1.218 3.234 1.00 0.00 H new ATOM 0 HB VAL A 33 -3.239 -0.003 2.827 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -3.753 -0.699 5.139 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -3.531 -2.094 4.057 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -2.238 -1.631 5.189 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -2.548 1.420 4.722 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -0.966 0.605 4.748 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -1.444 1.575 3.334 1.00 0.00 H new ATOM 490 N CYS A 34 -1.805 -3.404 3.143 1.00 0.00 N ATOM 491 CA CYS A 34 -2.224 -4.771 2.886 1.00 0.00 C ATOM 492 C CYS A 34 -3.745 -4.785 2.724 1.00 0.00 C ATOM 493 O CYS A 34 -4.344 -3.773 2.363 1.00 0.00 O ATOM 494 CB CYS A 34 -1.759 -5.722 3.991 1.00 0.00 C ATOM 495 SG CYS A 34 -1.092 -7.319 3.398 1.00 0.00 S ATOM 0 H CYS A 34 -1.455 -3.235 4.086 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.759 -5.130 1.968 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.993 -5.222 4.583 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.598 -5.920 4.658 1.00 0.00 H new ATOM 500 N HIS A 35 -4.327 -5.943 2.998 1.00 0.00 N ATOM 501 CA HIS A 35 -5.767 -6.102 2.886 1.00 0.00 C ATOM 502 C HIS A 35 -6.271 -7.013 4.008 1.00 0.00 C ATOM 503 O HIS A 35 -6.688 -8.143 3.755 1.00 0.00 O ATOM 504 CB HIS A 35 -6.153 -6.606 1.494 1.00 0.00 C ATOM 505 CG HIS A 35 -7.261 -5.817 0.840 1.00 0.00 C ATOM 506 ND1 HIS A 35 -8.313 -6.225 0.073 1.00 0.00 N flip ATOM 507 CD2 HIS A 35 -7.363 -4.440 0.944 1.00 0.00 C flip ATOM 508 CE1 HIS A 35 -9.019 -5.155 -0.272 1.00 0.00 C flip ATOM 509 NE2 HIS A 35 -8.432 -4.049 0.266 1.00 0.00 N flip ATOM 0 H HIS A 35 -3.827 -6.780 3.297 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.253 -5.134 3.004 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.273 -6.577 0.852 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.459 -7.649 1.569 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.687 -3.795 1.485 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -9.912 -5.160 -0.879 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.759 -3.088 0.164 1.00 0.00 H new ATOM 517 N SER A 36 -6.217 -6.489 5.223 1.00 0.00 N ATOM 518 CA SER A 36 -6.662 -7.241 6.383 1.00 0.00 C ATOM 519 C SER A 36 -5.498 -8.046 6.963 1.00 0.00 C ATOM 520 O SER A 36 -5.513 -9.276 6.931 1.00 0.00 O ATOM 521 CB SER A 36 -7.825 -8.168 6.026 1.00 0.00 C ATOM 522 OG SER A 36 -8.634 -8.472 7.159 1.00 0.00 O ATOM 0 H SER A 36 -5.871 -5.552 5.429 1.00 0.00 H new ATOM 0 HA SER A 36 -7.015 -6.534 7.134 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.439 -7.699 5.257 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.434 -9.093 5.601 1.00 0.00 H new ATOM 0 HG SER A 36 -9.366 -9.065 6.889 1.00 0.00 H new ATOM 528 N GLY A 37 -4.517 -7.322 7.480 1.00 0.00 N ATOM 529 CA GLY A 37 -3.348 -7.954 8.067 1.00 0.00 C ATOM 530 C GLY A 37 -2.890 -9.147 7.225 1.00 0.00 C ATOM 531 O GLY A 37 -2.493 -10.178 7.766 1.00 0.00 O ATOM 0 H GLY A 37 -4.508 -6.302 7.505 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.539 -7.228 8.146 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.579 -8.286 9.079 1.00 0.00 H new ATOM 535 N TYR A 38 -2.959 -8.967 5.914 1.00 0.00 N ATOM 536 CA TYR A 38 -2.558 -10.016 4.991 1.00 0.00 C ATOM 537 C TYR A 38 -1.033 -10.126 4.919 1.00 0.00 C ATOM 538 O TYR A 38 -0.320 -9.218 5.343 1.00 0.00 O ATOM 539 CB TYR A 38 -3.093 -9.600 3.621 1.00 0.00 C ATOM 540 CG TYR A 38 -4.315 -10.397 3.161 1.00 0.00 C ATOM 541 CD1 TYR A 38 -5.303 -10.727 4.067 1.00 0.00 C ATOM 542 CD2 TYR A 38 -4.430 -10.786 1.842 1.00 0.00 C ATOM 543 CE1 TYR A 38 -6.454 -11.476 3.636 1.00 0.00 C ATOM 544 CE2 TYR A 38 -5.581 -11.535 1.410 1.00 0.00 C ATOM 545 CZ TYR A 38 -6.537 -11.844 2.328 1.00 0.00 C ATOM 546 OH TYR A 38 -7.623 -12.553 1.920 1.00 0.00 O ATOM 0 H TYR A 38 -3.287 -8.110 5.469 1.00 0.00 H new ATOM 0 HA TYR A 38 -2.946 -10.982 5.314 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.352 -8.542 3.650 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.299 -9.714 2.883 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -5.212 -10.423 5.099 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.656 -10.529 1.134 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -7.234 -11.740 4.335 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -5.684 -11.845 0.380 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.547 -12.745 0.962 1.00 0.00 H new ATOM 556 N VAL A 39 -0.578 -11.246 4.378 1.00 0.00 N ATOM 557 CA VAL A 39 0.848 -11.488 4.243 1.00 0.00 C ATOM 558 C VAL A 39 1.137 -12.050 2.850 1.00 0.00 C ATOM 559 O VAL A 39 1.013 -11.341 1.853 1.00 0.00 O ATOM 560 CB VAL A 39 1.332 -12.403 5.370 1.00 0.00 C ATOM 561 CG1 VAL A 39 2.824 -12.708 5.226 1.00 0.00 C ATOM 562 CG2 VAL A 39 1.026 -11.796 6.740 1.00 0.00 C ATOM 0 H VAL A 39 -1.173 -11.997 4.028 1.00 0.00 H new ATOM 0 HA VAL A 39 1.404 -10.555 4.338 1.00 0.00 H new ATOM 0 HB VAL A 39 0.789 -13.345 5.293 1.00 0.00 H new ATOM 0 HG11 VAL A 39 3.142 -13.360 6.039 1.00 0.00 H new ATOM 0 HG12 VAL A 39 3.004 -13.204 4.272 1.00 0.00 H new ATOM 0 HG13 VAL A 39 3.391 -11.778 5.264 1.00 0.00 H new ATOM 0 HG21 VAL A 39 1.381 -12.467 7.523 1.00 0.00 H new ATOM 0 HG22 VAL A 39 1.529 -10.833 6.832 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -0.050 -11.655 6.843 1.00 0.00 H new ATOM 572 N GLY A 40 1.518 -13.318 2.825 1.00 0.00 N ATOM 573 CA GLY A 40 1.825 -13.984 1.571 1.00 0.00 C ATOM 574 C GLY A 40 2.943 -13.255 0.824 1.00 0.00 C ATOM 575 O GLY A 40 3.937 -12.851 1.426 1.00 0.00 O ATOM 0 H GLY A 40 1.621 -13.903 3.654 1.00 0.00 H new ATOM 0 HA2 GLY A 40 2.124 -15.014 1.766 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.932 -14.024 0.948 1.00 0.00 H new ATOM 579 N ALA A 41 2.743 -13.108 -0.479 1.00 0.00 N ATOM 580 CA ALA A 41 3.722 -12.434 -1.314 1.00 0.00 C ATOM 581 C ALA A 41 3.092 -11.177 -1.917 1.00 0.00 C ATOM 582 O ALA A 41 2.338 -11.258 -2.886 1.00 0.00 O ATOM 583 CB ALA A 41 4.231 -13.401 -2.385 1.00 0.00 C ATOM 0 H ALA A 41 1.918 -13.444 -0.975 1.00 0.00 H new ATOM 0 HA ALA A 41 4.582 -12.121 -0.721 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.966 -12.896 -3.012 1.00 0.00 H new ATOM 0 HB2 ALA A 41 4.695 -14.263 -1.906 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.396 -13.734 -3.001 1.00 0.00 H new ATOM 589 N ARG A 42 3.424 -10.042 -1.319 1.00 0.00 N ATOM 590 CA ARG A 42 2.900 -8.769 -1.784 1.00 0.00 C ATOM 591 C ARG A 42 1.482 -8.552 -1.252 1.00 0.00 C ATOM 592 O ARG A 42 0.673 -7.879 -1.889 1.00 0.00 O ATOM 593 CB ARG A 42 2.879 -8.708 -3.313 1.00 0.00 C ATOM 594 CG ARG A 42 3.479 -7.395 -3.817 1.00 0.00 C ATOM 595 CD ARG A 42 3.689 -7.433 -5.333 1.00 0.00 C ATOM 596 NE ARG A 42 4.112 -6.101 -5.819 1.00 0.00 N ATOM 597 CZ ARG A 42 3.811 -5.612 -7.041 1.00 0.00 C ATOM 598 NH1 ARG A 42 3.036 -6.318 -7.890 1.00 0.00 N ATOM 599 NH2 ARG A 42 4.286 -4.430 -7.391 1.00 0.00 N ATOM 0 H ARG A 42 4.050 -9.978 -0.516 1.00 0.00 H new ATOM 0 HA ARG A 42 3.556 -7.983 -1.409 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.439 -9.549 -3.722 1.00 0.00 H new ATOM 0 HB3 ARG A 42 1.854 -8.804 -3.670 1.00 0.00 H new ATOM 0 HG2 ARG A 42 2.819 -6.567 -3.558 1.00 0.00 H new ATOM 0 HG3 ARG A 42 4.431 -7.211 -3.319 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.444 -8.178 -5.585 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.766 -7.734 -5.829 1.00 0.00 H new ATOM 0 HE ARG A 42 4.665 -5.516 -5.192 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.672 -7.229 -7.611 1.00 0.00 H new ATOM 0 HH12 ARG A 42 2.814 -5.941 -8.811 1.00 0.00 H new ATOM 0 HH21 ARG A 42 4.870 -3.902 -6.742 1.00 0.00 H new ATOM 0 HH22 ARG A 42 4.069 -4.045 -8.310 1.00 0.00 H new ATOM 609 N CYS A 43 1.224 -9.136 -0.091 1.00 0.00 N ATOM 610 CA CYS A 43 -0.082 -9.015 0.534 1.00 0.00 C ATOM 611 C CYS A 43 -1.097 -9.774 -0.324 1.00 0.00 C ATOM 612 O CYS A 43 -2.224 -9.317 -0.509 1.00 0.00 O ATOM 613 CB CYS A 43 -0.482 -7.551 0.729 1.00 0.00 C ATOM 614 SG CYS A 43 0.174 -6.772 2.250 1.00 0.00 S ATOM 0 H CYS A 43 1.898 -9.694 0.433 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.052 -9.452 1.532 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.140 -6.978 -0.133 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.570 -7.485 0.744 1.00 0.00 H new ATOM 619 N GLU A 44 -0.660 -10.922 -0.823 1.00 0.00 N ATOM 620 CA GLU A 44 -1.516 -11.749 -1.655 1.00 0.00 C ATOM 621 C GLU A 44 -2.345 -12.697 -0.787 1.00 0.00 C ATOM 622 O GLU A 44 -3.540 -12.873 -1.020 1.00 0.00 O ATOM 623 CB GLU A 44 -0.694 -12.526 -2.686 1.00 0.00 C ATOM 624 CG GLU A 44 -0.493 -11.704 -3.961 1.00 0.00 C ATOM 625 CD GLU A 44 -1.473 -12.138 -5.053 1.00 0.00 C ATOM 626 OE1 GLU A 44 -2.687 -12.202 -4.806 1.00 0.00 O ATOM 627 OE2 GLU A 44 -0.934 -12.413 -6.192 1.00 0.00 O ATOM 0 H GLU A 44 0.275 -11.298 -0.667 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.199 -11.097 -2.200 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.275 -12.787 -2.261 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -1.198 -13.461 -2.928 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -0.633 -10.646 -3.741 1.00 0.00 H new ATOM 0 HG3 GLU A 44 0.530 -11.823 -4.317 1.00 0.00 H new ATOM 634 N HIS A 45 -1.678 -13.284 0.195 1.00 0.00 N ATOM 635 CA HIS A 45 -2.338 -14.211 1.100 1.00 0.00 C ATOM 636 C HIS A 45 -2.571 -13.531 2.451 1.00 0.00 C ATOM 637 O HIS A 45 -2.275 -12.348 2.614 1.00 0.00 O ATOM 638 CB HIS A 45 -1.543 -15.512 1.219 1.00 0.00 C ATOM 639 CG HIS A 45 -1.985 -16.592 0.261 1.00 0.00 C ATOM 640 ND1 HIS A 45 -1.538 -16.663 -1.046 1.00 0.00 N ATOM 641 CD2 HIS A 45 -2.839 -17.643 0.434 1.00 0.00 C ATOM 642 CE1 HIS A 45 -2.103 -17.713 -1.625 1.00 0.00 C ATOM 643 NE2 HIS A 45 -2.909 -18.318 -0.707 1.00 0.00 N ATOM 0 H HIS A 45 -0.687 -13.136 0.385 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.313 -14.486 0.698 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -0.488 -15.298 1.047 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.630 -15.887 2.239 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -3.368 -17.884 1.344 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -1.951 -18.033 -2.645 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -3.473 -19.152 -0.870 1.00 0.00 H new ATOM 651 N ALA A 46 -3.097 -14.309 3.385 1.00 0.00 N ATOM 652 CA ALA A 46 -3.372 -13.797 4.717 1.00 0.00 C ATOM 653 C ALA A 46 -2.822 -14.774 5.758 1.00 0.00 C ATOM 654 O ALA A 46 -3.311 -15.896 5.879 1.00 0.00 O ATOM 655 CB ALA A 46 -4.876 -13.563 4.873 1.00 0.00 C ATOM 0 H ALA A 46 -3.340 -15.290 3.246 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.875 -12.839 4.870 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -5.083 -13.179 5.872 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -5.211 -12.839 4.130 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -5.407 -14.504 4.729 1.00 0.00 H new ATOM 661 N ASP A 47 -1.815 -14.312 6.483 1.00 0.00 N ATOM 662 CA ASP A 47 -1.193 -15.131 7.509 1.00 0.00 C ATOM 663 C ASP A 47 -2.277 -15.909 8.260 1.00 0.00 C ATOM 664 O ASP A 47 -3.442 -15.513 8.261 1.00 0.00 O ATOM 665 CB ASP A 47 -0.443 -14.266 8.525 1.00 0.00 C ATOM 666 CG ASP A 47 0.076 -15.016 9.753 1.00 0.00 C ATOM 667 OD1 ASP A 47 0.794 -16.056 9.494 1.00 0.00 O ATOM 668 OD2 ASP A 47 -0.191 -14.626 10.900 1.00 0.00 O ATOM 0 H ASP A 47 -1.414 -13.380 6.380 1.00 0.00 H new ATOM 0 HA ASP A 47 -0.490 -15.806 7.022 1.00 0.00 H new ATOM 0 HB2 ASP A 47 0.401 -13.792 8.024 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -1.105 -13.467 8.859 1.00 0.00 H new