USER MOD reduce.3.24.130724 H: found=0, std=0, add=476, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 14 CYS SG : rot -113:sc= -6.88! USER MOD Set 1.2: A 23 CYS SG : rot -4:sc= -2.32! USER MOD Single : A 1 GLY N :NH3+ -161:sc= 0.00476 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0818 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl -120:sc= 0 (180deg=-0.133) USER MOD Single : A 7 THR OG1 : rot 61:sc= 0.0373 USER MOD Single : A 8 THR OG1 : rot 72:sc= 0.345 USER MOD Single : A 9 MET CE :methyl 136:sc= -0.032 (180deg=-0.593) USER MOD Single : A 11 GLN : amide:sc= -1.82 K(o=-1.8,f=-0.016) USER MOD Single : A 16 HIS : no HE2:sc= -1.52 K(o=-1.5,f=-0.94) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl -157:sc= -0.193 (180deg=-0.925) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.365 USER MOD Single : A 25 LYS NZ :NH3+ -147:sc= 0.183 (180deg=-0.000574) USER MOD Single : A 26 CYS SG : rot 58:sc= -3.49! USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -0.261 K(o=-0.26,f=-3.7!) USER MOD Single : A 39 LYS NZ :NH3+ -132:sc= 1.96 (180deg=-1.43!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 101:sc= 0.736 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl 163:sc= -0.139 (180deg=-0.648) USER MOD Single : A 70 THR OG1 : rot 89:sc= 0.6 USER MOD Single : A 71 GLN : amide:sc= 0.554 K(o=0.55,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.818 -11.049 2.007 1.00100.00 N ATOM 2 CA GLY A 1 -12.597 -10.561 0.629 1.00100.00 C ATOM 3 C GLY A 1 -12.074 -11.681 -0.205 1.00100.00 C ATOM 4 O GLY A 1 -12.582 -12.803 -0.145 1.00100.00 O ATOM 0 H1 GLY A 1 -13.465 -10.404 2.504 1.00100.00 H new ATOM 0 H2 GLY A 1 -13.235 -12.001 1.975 1.00100.00 H new ATOM 0 H3 GLY A 1 -11.910 -11.086 2.512 1.00100.00 H new ATOM 0 HA2 GLY A 1 -13.529 -10.183 0.210 1.00100.00 H new ATOM 0 HA3 GLY A 1 -11.889 -9.732 0.632 1.00100.00 H new ATOM 10 N SER A 2 -11.038 -11.373 -1.019 1.00100.00 N ATOM 11 CA SER A 2 -10.407 -12.343 -1.875 1.00100.00 C ATOM 12 C SER A 2 -9.448 -13.159 -1.043 1.00100.00 C ATOM 13 O SER A 2 -9.142 -12.809 0.101 1.00100.00 O ATOM 14 CB SER A 2 -9.660 -11.703 -3.068 1.00100.00 C ATOM 15 OG SER A 2 -9.225 -12.700 -3.965 1.00100.00 O ATOM 0 H SER A 2 -10.633 -10.439 -1.084 1.00100.00 H new ATOM 0 HA SER A 2 -11.188 -12.971 -2.305 1.00100.00 H new ATOM 0 HB2 SER A 2 -10.317 -11.002 -3.583 1.00100.00 H new ATOM 0 HB3 SER A 2 -8.805 -11.132 -2.706 1.00100.00 H new ATOM 0 HG SER A 2 -8.755 -12.282 -4.716 1.00100.00 H new ATOM 21 N THR A 3 -8.964 -14.294 -1.610 1.00100.00 N ATOM 22 CA THR A 3 -8.042 -15.175 -0.935 1.00100.00 C ATOM 23 C THR A 3 -6.669 -14.579 -1.145 1.00100.00 C ATOM 24 O THR A 3 -5.852 -15.034 -1.952 1.00100.00 O ATOM 25 CB THR A 3 -8.127 -16.603 -1.435 1.00100.00 C ATOM 26 OG1 THR A 3 -9.455 -17.060 -1.314 1.00100.00 O ATOM 27 CG2 THR A 3 -7.213 -17.511 -0.614 1.00100.00 C ATOM 0 H THR A 3 -9.217 -14.603 -2.549 1.00100.00 H new ATOM 0 HA THR A 3 -8.284 -15.246 0.126 1.00100.00 H new ATOM 0 HB THR A 3 -7.812 -16.629 -2.478 1.00100.00 H new ATOM 0 HG1 THR A 3 -9.514 -17.983 -1.638 1.00100.00 H new ATOM 0 HG21 THR A 3 -7.286 -18.533 -0.986 1.00100.00 H new ATOM 0 HG22 THR A 3 -6.183 -17.166 -0.702 1.00100.00 H new ATOM 0 HG23 THR A 3 -7.517 -17.483 0.432 1.00100.00 H new ATOM 35 N ALA A 4 -6.441 -13.477 -0.411 1.00100.00 N ATOM 36 CA ALA A 4 -5.229 -12.717 -0.411 1.00100.00 C ATOM 37 C ALA A 4 -5.010 -12.300 1.007 1.00100.00 C ATOM 38 O ALA A 4 -5.943 -12.254 1.818 1.00100.00 O ATOM 39 CB ALA A 4 -5.319 -11.441 -1.272 1.00100.00 C ATOM 0 H ALA A 4 -7.144 -13.093 0.220 1.00100.00 H new ATOM 0 HA ALA A 4 -4.425 -13.326 -0.825 1.00100.00 H new ATOM 0 HB1 ALA A 4 -4.369 -10.907 -1.232 1.00100.00 H new ATOM 0 HB2 ALA A 4 -5.539 -11.713 -2.304 1.00100.00 H new ATOM 0 HB3 ALA A 4 -6.112 -10.799 -0.889 1.00100.00 H new ATOM 45 N MET A 5 -3.738 -11.985 1.334 1.00100.00 N ATOM 46 CA MET A 5 -3.362 -11.566 2.658 1.00100.00 C ATOM 47 C MET A 5 -4.031 -10.274 3.029 1.00100.00 C ATOM 48 O MET A 5 -4.346 -9.455 2.165 1.00100.00 O ATOM 49 CB MET A 5 -1.834 -11.434 2.865 1.00100.00 C ATOM 50 CG MET A 5 -1.307 -10.292 2.001 1.00100.00 C ATOM 51 SD MET A 5 0.485 -10.059 2.058 1.00100.00 S ATOM 52 CE MET A 5 0.983 -11.503 1.088 1.00100.00 C ATOM 0 H MET A 5 -2.961 -12.021 0.674 1.00100.00 H new ATOM 0 HA MET A 5 -3.704 -12.365 3.316 1.00100.00 H new ATOM 0 HB2 MET A 5 -1.612 -11.243 3.915 1.00100.00 H new ATOM 0 HB3 MET A 5 -1.337 -12.367 2.598 1.00100.00 H new ATOM 0 HG2 MET A 5 -1.603 -10.471 0.967 1.00100.00 H new ATOM 0 HG3 MET A 5 -1.789 -9.366 2.314 1.00100.00 H new ATOM 0 HE1 MET A 5 1.616 -12.149 1.696 1.00100.00 H new ATOM 0 HE2 MET A 5 0.096 -12.054 0.775 1.00100.00 H new ATOM 0 HE3 MET A 5 1.537 -11.177 0.208 1.00100.00 H new ATOM 62 N ALA A 6 -4.483 -10.220 4.302 1.00100.00 N ATOM 63 CA ALA A 6 -5.168 -9.106 4.906 1.00100.00 C ATOM 64 C ALA A 6 -6.446 -8.728 4.194 1.00100.00 C ATOM 65 O ALA A 6 -6.825 -7.555 4.151 1.00100.00 O ATOM 66 CB ALA A 6 -4.245 -7.873 5.081 1.00100.00 C ATOM 0 H ALA A 6 -4.363 -11.000 4.948 1.00100.00 H new ATOM 0 HA ALA A 6 -5.455 -9.453 5.898 1.00100.00 H new ATOM 0 HB1 ALA A 6 -4.807 -7.060 5.540 1.00100.00 H new ATOM 0 HB2 ALA A 6 -3.402 -8.137 5.720 1.00100.00 H new ATOM 0 HB3 ALA A 6 -3.876 -7.554 4.106 1.00100.00 H new ATOM 72 N THR A 7 -7.145 -9.755 3.638 1.00100.00 N ATOM 73 CA THR A 7 -8.398 -9.660 2.923 1.00100.00 C ATOM 74 C THR A 7 -8.400 -8.611 1.842 1.00100.00 C ATOM 75 O THR A 7 -9.302 -7.772 1.766 1.00100.00 O ATOM 76 CB THR A 7 -9.634 -9.594 3.808 1.00100.00 C ATOM 77 OG1 THR A 7 -9.590 -8.436 4.613 1.00100.00 O ATOM 78 CG2 THR A 7 -9.707 -10.833 4.700 1.00100.00 C ATOM 0 H THR A 7 -6.809 -10.716 3.694 1.00100.00 H new ATOM 0 HA THR A 7 -8.474 -10.620 2.412 1.00100.00 H new ATOM 0 HB THR A 7 -10.518 -9.557 3.172 1.00100.00 H new ATOM 0 HG1 THR A 7 -9.582 -7.640 4.041 1.00100.00 H new ATOM 0 HG21 THR A 7 -10.595 -10.776 5.330 1.00100.00 H new ATOM 0 HG22 THR A 7 -9.760 -11.727 4.078 1.00100.00 H new ATOM 0 HG23 THR A 7 -8.818 -10.881 5.329 1.00100.00 H new ATOM 86 N THR A 8 -7.350 -8.627 0.988 1.00100.00 N ATOM 87 CA THR A 8 -7.229 -7.677 -0.091 1.00100.00 C ATOM 88 C THR A 8 -8.265 -8.015 -1.143 1.00100.00 C ATOM 89 O THR A 8 -8.437 -9.173 -1.526 1.00100.00 O ATOM 90 CB THR A 8 -5.832 -7.657 -0.688 1.00100.00 C ATOM 91 OG1 THR A 8 -4.888 -7.470 0.335 1.00100.00 O ATOM 92 CG2 THR A 8 -5.662 -6.544 -1.716 1.00100.00 C ATOM 0 H THR A 8 -6.584 -9.298 1.044 1.00100.00 H new ATOM 0 HA THR A 8 -7.404 -6.675 0.301 1.00100.00 H new ATOM 0 HB THR A 8 -5.679 -8.612 -1.190 1.00100.00 H new ATOM 0 HG1 THR A 8 -4.823 -8.286 0.873 1.00100.00 H new ATOM 0 HG21 THR A 8 -4.648 -6.569 -2.115 1.00100.00 H new ATOM 0 HG22 THR A 8 -6.375 -6.687 -2.528 1.00100.00 H new ATOM 0 HG23 THR A 8 -5.841 -5.579 -1.241 1.00100.00 H new ATOM 100 N MET A 9 -9.000 -6.971 -1.597 1.00100.00 N ATOM 101 CA MET A 9 -10.033 -7.064 -2.604 1.00100.00 C ATOM 102 C MET A 9 -9.485 -6.823 -3.992 1.00100.00 C ATOM 103 O MET A 9 -10.201 -6.999 -4.980 1.00100.00 O ATOM 104 CB MET A 9 -11.162 -6.036 -2.383 1.00100.00 C ATOM 105 CG MET A 9 -12.174 -6.517 -1.344 1.00100.00 C ATOM 106 SD MET A 9 -11.554 -6.665 0.347 1.00100.00 S ATOM 107 CE MET A 9 -11.212 -4.922 0.696 1.00100.00 C ATOM 0 H MET A 9 -8.870 -6.021 -1.249 1.00100.00 H new ATOM 0 HA MET A 9 -10.426 -8.077 -2.515 1.00100.00 H new ATOM 0 HB2 MET A 9 -10.732 -5.088 -2.059 1.00100.00 H new ATOM 0 HB3 MET A 9 -11.673 -5.848 -3.328 1.00100.00 H new ATOM 0 HG2 MET A 9 -13.019 -5.829 -1.342 1.00100.00 H new ATOM 0 HG3 MET A 9 -12.555 -7.489 -1.658 1.00100.00 H new ATOM 0 HE1 MET A 9 -11.573 -4.673 1.694 1.00100.00 H new ATOM 0 HE2 MET A 9 -10.138 -4.745 0.644 1.00100.00 H new ATOM 0 HE3 MET A 9 -11.719 -4.297 -0.040 1.00100.00 H new ATOM 117 N GLU A 10 -8.157 -6.562 -4.093 1.00100.00 N ATOM 118 CA GLU A 10 -7.399 -6.292 -5.291 1.00100.00 C ATOM 119 C GLU A 10 -7.907 -5.096 -6.058 1.00100.00 C ATOM 120 O GLU A 10 -7.885 -5.053 -7.290 1.00100.00 O ATOM 121 CB GLU A 10 -7.214 -7.547 -6.182 1.00100.00 C ATOM 122 CG GLU A 10 -6.594 -8.673 -5.353 1.00100.00 C ATOM 123 CD GLU A 10 -6.360 -9.928 -6.185 1.00100.00 C ATOM 124 OE1 GLU A 10 -7.141 -10.141 -7.137 1.00100.00 O1- ATOM 125 OE2 GLU A 10 -5.406 -10.661 -5.844 1.00100.00 O ATOM 0 H GLU A 10 -7.565 -6.539 -3.263 1.00100.00 H new ATOM 0 HA GLU A 10 -6.400 -6.018 -4.951 1.00100.00 H new ATOM 0 HB2 GLU A 10 -8.175 -7.865 -6.585 1.00100.00 H new ATOM 0 HB3 GLU A 10 -6.574 -7.312 -7.032 1.00100.00 H new ATOM 0 HG2 GLU A 10 -5.647 -8.335 -4.932 1.00100.00 H new ATOM 0 HG3 GLU A 10 -7.249 -8.910 -4.515 1.00100.00 H new ATOM 132 N GLN A 11 -8.365 -4.073 -5.298 1.00100.00 N ATOM 133 CA GLN A 11 -8.860 -2.841 -5.846 1.00100.00 C ATOM 134 C GLN A 11 -8.062 -1.667 -5.318 1.00100.00 C ATOM 135 O GLN A 11 -8.559 -0.540 -5.267 1.00100.00 O ATOM 136 CB GLN A 11 -10.390 -2.642 -5.672 1.00100.00 C ATOM 137 CG GLN A 11 -10.827 -2.748 -4.216 1.00100.00 C ATOM 138 CD GLN A 11 -12.328 -2.519 -4.083 1.00100.00 C ATOM 139 OE1 GLN A 11 -12.839 -1.488 -4.509 1.00100.00 O ATOM 140 NE2 GLN A 11 -13.033 -3.482 -3.483 1.00100.00 N ATOM 0 H GLN A 11 -8.391 -4.106 -4.279 1.00100.00 H new ATOM 0 HA GLN A 11 -8.714 -2.899 -6.925 1.00100.00 H new ATOM 0 HB2 GLN A 11 -10.674 -1.665 -6.064 1.00100.00 H new ATOM 0 HB3 GLN A 11 -10.920 -3.389 -6.263 1.00100.00 H new ATOM 0 HG2 GLN A 11 -10.569 -3.732 -3.825 1.00100.00 H new ATOM 0 HG3 GLN A 11 -10.288 -2.015 -3.616 1.00100.00 H new ATOM 0 HE21 GLN A 11 -12.564 -4.322 -3.145 1.00100.00 H new ATOM 0 HE22 GLN A 11 -14.040 -3.377 -3.363 1.00100.00 H new ATOM 149 N GLU A 12 -6.781 -1.921 -4.929 1.00100.00 N ATOM 150 CA GLU A 12 -5.840 -0.950 -4.415 1.00100.00 C ATOM 151 C GLU A 12 -6.319 -0.124 -3.246 1.00100.00 C ATOM 152 O GLU A 12 -6.292 1.109 -3.271 1.00100.00 O ATOM 153 CB GLU A 12 -5.215 -0.073 -5.527 1.00100.00 C ATOM 154 CG GLU A 12 -4.443 -0.930 -6.528 1.00100.00 C ATOM 155 CD GLU A 12 -3.762 -0.077 -7.594 1.00100.00 C ATOM 156 OE1 GLU A 12 -3.923 1.163 -7.533 1.00100.00 O1- ATOM 157 OE2 GLU A 12 -3.087 -0.683 -8.452 1.00100.00 O ATOM 0 H GLU A 12 -6.382 -2.859 -4.977 1.00100.00 H new ATOM 0 HA GLU A 12 -5.049 -1.571 -3.995 1.00100.00 H new ATOM 0 HB2 GLU A 12 -6.000 0.479 -6.044 1.00100.00 H new ATOM 0 HB3 GLU A 12 -4.547 0.664 -5.082 1.00100.00 H new ATOM 0 HG2 GLU A 12 -3.693 -1.520 -6.000 1.00100.00 H new ATOM 0 HG3 GLU A 12 -5.124 -1.634 -7.006 1.00100.00 H new ATOM 164 N ILE A 13 -6.800 -0.825 -2.191 1.00100.00 N ATOM 165 CA ILE A 13 -7.300 -0.159 -1.016 1.00100.00 C ATOM 166 C ILE A 13 -6.338 -0.248 0.139 1.00100.00 C ATOM 167 O ILE A 13 -5.932 -1.328 0.573 1.00100.00 O ATOM 168 CB ILE A 13 -8.687 -0.621 -0.561 1.00100.00 C ATOM 169 CG1 ILE A 13 -8.796 -2.111 -0.193 1.00100.00 C ATOM 170 CG2 ILE A 13 -9.680 -0.251 -1.660 1.00100.00 C ATOM 171 CD1 ILE A 13 -8.436 -3.095 -1.308 1.00100.00 C ATOM 0 H ILE A 13 -6.842 -1.843 -2.152 1.00100.00 H new ATOM 0 HA ILE A 13 -7.401 0.880 -1.329 1.00100.00 H new ATOM 0 HB ILE A 13 -8.909 -0.110 0.376 1.00100.00 H new ATOM 0 HG12 ILE A 13 -8.147 -2.304 0.661 1.00100.00 H new ATOM 0 HG13 ILE A 13 -9.817 -2.313 0.130 1.00100.00 H new ATOM 0 HG21 ILE A 13 -10.681 -0.567 -1.367 1.00100.00 H new ATOM 0 HG22 ILE A 13 -9.670 0.828 -1.811 1.00100.00 H new ATOM 0 HG23 ILE A 13 -9.399 -0.750 -2.587 1.00100.00 H new ATOM 0 HD11 ILE A 13 -8.547 -4.116 -0.942 1.00100.00 H new ATOM 0 HD12 ILE A 13 -9.100 -2.940 -2.158 1.00100.00 H new ATOM 0 HD13 ILE A 13 -7.404 -2.931 -1.619 1.00100.00 H new ATOM 183 N CYS A 14 -5.916 0.947 0.595 1.00100.00 N ATOM 184 CA CYS A 14 -5.023 1.194 1.704 1.00100.00 C ATOM 185 C CYS A 14 -5.107 2.654 2.050 1.00100.00 C ATOM 186 O CYS A 14 -5.857 3.412 1.426 1.00100.00 O ATOM 187 CB CYS A 14 -3.532 0.879 1.470 1.00100.00 C ATOM 188 SG CYS A 14 -3.322 -0.893 1.225 1.00100.00 S ATOM 0 H CYS A 14 -6.221 1.815 0.156 1.00100.00 H new ATOM 0 HA CYS A 14 -5.357 0.515 2.489 1.00100.00 H new ATOM 0 HB2 CYS A 14 -3.167 1.423 0.599 1.00100.00 H new ATOM 0 HB3 CYS A 14 -2.941 1.211 2.324 1.00100.00 H new ATOM 0 HG CYS A 14 -2.647 -1.391 2.218 1.00100.00 H new ATOM 193 N ALA A 15 -4.367 3.073 3.113 1.00100.00 N ATOM 194 CA ALA A 15 -4.277 4.455 3.531 1.00100.00 C ATOM 195 C ALA A 15 -3.651 5.205 2.372 1.00100.00 C ATOM 196 O ALA A 15 -4.094 6.297 2.015 1.00100.00 O ATOM 197 CB ALA A 15 -3.369 4.642 4.764 1.00100.00 C ATOM 0 H ALA A 15 -3.820 2.437 3.693 1.00100.00 H new ATOM 0 HA ALA A 15 -5.270 4.814 3.800 1.00100.00 H new ATOM 0 HB1 ALA A 15 -3.337 5.697 5.035 1.00100.00 H new ATOM 0 HB2 ALA A 15 -3.766 4.065 5.599 1.00100.00 H new ATOM 0 HB3 ALA A 15 -2.362 4.297 4.530 1.00100.00 H new ATOM 203 N HIS A 16 -2.601 4.593 1.767 1.00100.00 N ATOM 204 CA HIS A 16 -1.906 5.100 0.617 1.00100.00 C ATOM 205 C HIS A 16 -2.542 4.494 -0.621 1.00100.00 C ATOM 206 O HIS A 16 -3.567 3.813 -0.543 1.00100.00 O ATOM 207 CB HIS A 16 -0.375 4.922 0.692 1.00100.00 C ATOM 208 CG HIS A 16 0.213 5.694 1.840 1.00100.00 C ATOM 209 ND1 HIS A 16 0.551 7.027 1.832 1.00100.00 N ATOM 210 CD2 HIS A 16 0.452 5.210 3.095 1.00100.00 C ATOM 211 CE1 HIS A 16 0.999 7.331 3.064 1.00100.00 C ATOM 212 NE2 HIS A 16 0.959 6.259 3.870 1.00100.00 N ATOM 0 H HIS A 16 -2.224 3.705 2.098 1.00100.00 H new ATOM 0 HA HIS A 16 -2.017 6.183 0.575 1.00100.00 H new ATOM 0 HB2 HIS A 16 -0.135 3.864 0.803 1.00100.00 H new ATOM 0 HB3 HIS A 16 0.077 5.255 -0.242 1.00100.00 H new ATOM 0 HD1 HIS A 16 0.476 7.666 1.040 1.00100.00 H new ATOM 0 HD2 HIS A 16 0.280 4.198 3.430 1.00100.00 H new ATOM 0 HE1 HIS A 16 1.345 8.309 3.364 1.00100.00 H new ATOM 220 N SER A 17 -1.955 4.752 -1.808 1.00100.00 N ATOM 221 CA SER A 17 -2.464 4.309 -3.079 1.00100.00 C ATOM 222 C SER A 17 -2.619 2.839 -3.365 1.00100.00 C ATOM 223 O SER A 17 -3.646 2.448 -3.918 1.00100.00 O ATOM 224 CB SER A 17 -1.649 4.926 -4.239 1.00100.00 C ATOM 225 OG SER A 17 -0.309 4.493 -4.168 1.00100.00 O ATOM 0 H SER A 17 -1.092 5.290 -1.888 1.00100.00 H new ATOM 0 HA SER A 17 -3.491 4.665 -3.004 1.00100.00 H new ATOM 0 HB2 SER A 17 -2.084 4.635 -5.195 1.00100.00 H new ATOM 0 HB3 SER A 17 -1.692 6.014 -4.187 1.00100.00 H new ATOM 0 HG SER A 17 0.201 4.886 -4.907 1.00100.00 H new ATOM 231 N MET A 18 -1.627 2.000 -2.995 1.00100.00 N ATOM 232 CA MET A 18 -1.657 0.584 -3.288 1.00100.00 C ATOM 233 C MET A 18 -2.407 -0.322 -2.341 1.00100.00 C ATOM 234 O MET A 18 -3.286 0.138 -1.616 1.00100.00 O ATOM 235 CB MET A 18 -0.257 0.025 -3.605 1.00100.00 C ATOM 236 CG MET A 18 0.400 0.770 -4.763 1.00100.00 C ATOM 237 SD MET A 18 -0.453 0.528 -6.345 1.00100.00 S ATOM 238 CE MET A 18 -0.274 -1.271 -6.503 1.00100.00 C ATOM 0 H MET A 18 -0.795 2.301 -2.488 1.00100.00 H new ATOM 0 HA MET A 18 -2.278 0.561 -4.183 1.00100.00 H new ATOM 0 HB2 MET A 18 0.374 0.100 -2.719 1.00100.00 H new ATOM 0 HB3 MET A 18 -0.335 -1.034 -3.851 1.00100.00 H new ATOM 0 HG2 MET A 18 0.428 1.835 -4.532 1.00100.00 H new ATOM 0 HG3 MET A 18 1.434 0.438 -4.860 1.00100.00 H new ATOM 0 HE1 MET A 18 -0.357 -1.554 -7.552 1.00100.00 H new ATOM 0 HE2 MET A 18 0.701 -1.575 -6.121 1.00100.00 H new ATOM 0 HE3 MET A 18 -1.058 -1.766 -5.930 1.00100.00 H new ATOM 248 N THR A 19 -2.369 -1.645 -2.663 1.00100.00 N ATOM 249 CA THR A 19 -3.013 -2.730 -1.951 1.00100.00 C ATOM 250 C THR A 19 -2.339 -3.024 -0.635 1.00100.00 C ATOM 251 O THR A 19 -1.236 -2.546 -0.367 1.00100.00 O ATOM 252 CB THR A 19 -3.025 -4.042 -2.723 1.00100.00 C ATOM 253 OG1 THR A 19 -1.703 -4.431 -3.010 1.00100.00 O ATOM 254 CG2 THR A 19 -3.814 -3.900 -4.022 1.00100.00 C ATOM 0 H THR A 19 -1.852 -1.977 -3.477 1.00100.00 H new ATOM 0 HA THR A 19 -4.033 -2.375 -1.806 1.00100.00 H new ATOM 0 HB THR A 19 -3.507 -4.803 -2.109 1.00100.00 H new ATOM 0 HG1 THR A 19 -1.711 -5.276 -3.505 1.00100.00 H new ATOM 0 HG21 THR A 19 -3.809 -4.850 -4.557 1.00100.00 H new ATOM 0 HG22 THR A 19 -4.842 -3.617 -3.794 1.00100.00 H new ATOM 0 HG23 THR A 19 -3.356 -3.131 -4.644 1.00100.00 H new ATOM 262 N PHE A 20 -3.015 -3.841 0.221 1.00100.00 N ATOM 263 CA PHE A 20 -2.534 -4.240 1.529 1.00100.00 C ATOM 264 C PHE A 20 -1.233 -4.982 1.388 1.00100.00 C ATOM 265 O PHE A 20 -0.308 -4.775 2.172 1.00100.00 O ATOM 266 CB PHE A 20 -3.507 -5.154 2.298 1.00100.00 C ATOM 267 CG PHE A 20 -4.747 -4.403 2.717 1.00100.00 C ATOM 268 CD1 PHE A 20 -4.644 -3.371 3.660 1.00100.00 C ATOM 269 CD2 PHE A 20 -5.990 -4.704 2.144 1.00100.00 C ATOM 270 CE1 PHE A 20 -5.781 -2.643 4.032 1.00100.00 C ATOM 271 CE2 PHE A 20 -7.129 -3.980 2.519 1.00100.00 C ATOM 272 CZ PHE A 20 -7.025 -2.948 3.462 1.00100.00 C ATOM 0 H PHE A 20 -3.927 -4.237 -0.006 1.00100.00 H new ATOM 0 HA PHE A 20 -2.422 -3.315 2.095 1.00100.00 H new ATOM 0 HB2 PHE A 20 -3.786 -6.001 1.671 1.00100.00 H new ATOM 0 HB3 PHE A 20 -3.009 -5.560 3.179 1.00100.00 H new ATOM 0 HD1 PHE A 20 -3.686 -3.137 4.100 1.00100.00 H new ATOM 0 HD2 PHE A 20 -6.070 -5.495 1.413 1.00100.00 H new ATOM 0 HE1 PHE A 20 -5.700 -1.847 4.758 1.00100.00 H new ATOM 0 HE2 PHE A 20 -8.088 -4.217 2.081 1.00100.00 H new ATOM 0 HZ PHE A 20 -7.903 -2.388 3.749 1.00100.00 H new ATOM 282 N GLU A 21 -1.129 -5.833 0.341 1.00100.00 N ATOM 283 CA GLU A 21 0.036 -6.620 0.010 1.00100.00 C ATOM 284 C GLU A 21 1.196 -5.698 -0.288 1.00100.00 C ATOM 285 O GLU A 21 2.329 -5.963 0.116 1.00100.00 O ATOM 286 CB GLU A 21 -0.201 -7.456 -1.262 1.00100.00 C ATOM 287 CG GLU A 21 -1.403 -8.384 -1.112 1.00100.00 C ATOM 288 CD GLU A 21 -1.631 -9.207 -2.376 1.00100.00 C ATOM 289 OE1 GLU A 21 -1.306 -8.688 -3.466 1.00100.00 O1- ATOM 290 OE2 GLU A 21 -2.136 -10.341 -2.229 1.00100.00 O ATOM 0 H GLU A 21 -1.899 -5.981 -0.311 1.00100.00 H new ATOM 0 HA GLU A 21 0.242 -7.274 0.858 1.00100.00 H new ATOM 0 HB2 GLU A 21 -0.359 -6.790 -2.111 1.00100.00 H new ATOM 0 HB3 GLU A 21 0.689 -8.046 -1.481 1.00100.00 H new ATOM 0 HG2 GLU A 21 -1.246 -9.051 -0.265 1.00100.00 H new ATOM 0 HG3 GLU A 21 -2.294 -7.796 -0.893 1.00100.00 H new ATOM 297 N GLU A 22 0.906 -4.572 -0.983 1.00100.00 N ATOM 298 CA GLU A 22 1.865 -3.582 -1.390 1.00100.00 C ATOM 299 C GLU A 22 2.010 -2.459 -0.371 1.00100.00 C ATOM 300 O GLU A 22 2.711 -1.478 -0.642 1.00100.00 O ATOM 301 CB GLU A 22 1.466 -2.982 -2.757 1.00100.00 C ATOM 302 CG GLU A 22 1.310 -4.044 -3.847 1.00100.00 C ATOM 303 CD GLU A 22 2.626 -4.734 -4.165 1.00100.00 C ATOM 304 OE1 GLU A 22 3.440 -4.107 -4.878 1.00100.00 O1- ATOM 305 OE2 GLU A 22 2.790 -5.881 -3.698 1.00100.00 O ATOM 0 H GLU A 22 -0.045 -4.343 -1.274 1.00100.00 H new ATOM 0 HA GLU A 22 2.827 -4.088 -1.468 1.00100.00 H new ATOM 0 HB2 GLU A 22 0.528 -2.437 -2.650 1.00100.00 H new ATOM 0 HB3 GLU A 22 2.221 -2.259 -3.066 1.00100.00 H new ATOM 0 HG2 GLU A 22 0.580 -4.787 -3.527 1.00100.00 H new ATOM 0 HG3 GLU A 22 0.917 -3.580 -4.751 1.00100.00 H new ATOM 312 N CYS A 23 1.399 -2.588 0.850 1.00100.00 N ATOM 313 CA CYS A 23 1.481 -1.566 1.878 1.00100.00 C ATOM 314 C CYS A 23 2.892 -1.240 2.315 1.00100.00 C ATOM 315 O CYS A 23 3.166 -0.040 2.415 1.00100.00 O ATOM 316 CB CYS A 23 0.718 -1.846 3.198 1.00100.00 C ATOM 317 SG CYS A 23 -1.041 -1.512 3.032 1.00100.00 S ATOM 0 H CYS A 23 0.849 -3.403 1.120 1.00100.00 H new ATOM 0 HA CYS A 23 1.008 -0.741 1.345 1.00100.00 H new ATOM 0 HB2 CYS A 23 0.865 -2.886 3.490 1.00100.00 H new ATOM 0 HB3 CYS A 23 1.132 -1.229 3.996 1.00100.00 H new ATOM 0 HG CYS A 23 -1.281 -1.026 1.850 1.00100.00 H new ATOM 322 N PRO A 24 3.834 -2.211 2.578 1.00100.00 N ATOM 323 CA PRO A 24 5.188 -1.872 2.966 1.00100.00 C ATOM 324 C PRO A 24 5.899 -1.064 1.909 1.00100.00 C ATOM 325 O PRO A 24 6.687 -0.190 2.269 1.00100.00 O ATOM 326 CB PRO A 24 5.887 -3.186 3.319 1.00100.00 C ATOM 327 CG PRO A 24 5.094 -4.209 2.506 1.00100.00 C ATOM 328 CD PRO A 24 3.672 -3.648 2.491 1.00100.00 C ATOM 0 HA PRO A 24 5.195 -1.215 3.836 1.00100.00 H new ATOM 0 HB2 PRO A 24 6.940 -3.174 3.039 1.00100.00 H new ATOM 0 HB3 PRO A 24 5.843 -3.395 4.388 1.00100.00 H new ATOM 0 HG2 PRO A 24 5.493 -4.312 1.497 1.00100.00 H new ATOM 0 HG3 PRO A 24 5.128 -5.197 2.965 1.00100.00 H new ATOM 0 HD2 PRO A 24 3.146 -3.931 1.579 1.00100.00 H new ATOM 0 HD3 PRO A 24 3.088 -4.031 3.328 1.00100.00 H new ATOM 336 N LYS A 25 5.625 -1.351 0.613 1.00100.00 N ATOM 337 CA LYS A 25 6.191 -0.670 -0.527 1.00100.00 C ATOM 338 C LYS A 25 5.734 0.762 -0.580 1.00100.00 C ATOM 339 O LYS A 25 6.527 1.658 -0.876 1.00100.00 O ATOM 340 CB LYS A 25 5.844 -1.381 -1.838 1.00100.00 C ATOM 341 CG LYS A 25 6.433 -2.789 -1.827 1.00100.00 C ATOM 342 CD LYS A 25 6.035 -3.503 -3.113 1.00100.00 C ATOM 343 CE LYS A 25 6.595 -4.922 -3.116 1.00100.00 C ATOM 344 NZ LYS A 25 6.168 -5.650 -4.320 1.00100.00 N1+ ATOM 0 H LYS A 25 4.978 -2.093 0.347 1.00100.00 H new ATOM 0 HA LYS A 25 7.274 -0.689 -0.408 1.00100.00 H new ATOM 0 HB2 LYS A 25 4.762 -1.429 -1.962 1.00100.00 H new ATOM 0 HB3 LYS A 25 6.237 -0.818 -2.684 1.00100.00 H new ATOM 0 HG2 LYS A 25 7.519 -2.742 -1.743 1.00100.00 H new ATOM 0 HG3 LYS A 25 6.070 -3.342 -0.961 1.00100.00 H new ATOM 0 HD2 LYS A 25 4.949 -3.532 -3.202 1.00100.00 H new ATOM 0 HD3 LYS A 25 6.411 -2.953 -3.976 1.00100.00 H new ATOM 0 HE2 LYS A 25 7.684 -4.888 -3.073 1.00100.00 H new ATOM 0 HE3 LYS A 25 6.257 -5.453 -2.226 1.00100.00 H new ATOM 0 HZ1 LYS A 25 6.046 -6.657 -4.092 1.00100.00 H new ATOM 0 HZ2 LYS A 25 5.265 -5.260 -4.659 1.00100.00 H new ATOM 0 HZ3 LYS A 25 6.890 -5.548 -5.062 1.00100.00 H new ATOM 358 N CYS A 26 4.440 0.993 -0.245 1.00100.00 N ATOM 359 CA CYS A 26 3.801 2.293 -0.197 1.00100.00 C ATOM 360 C CYS A 26 4.319 3.108 0.959 1.00100.00 C ATOM 361 O CYS A 26 4.053 4.312 1.026 1.00100.00 O ATOM 362 CB CYS A 26 2.287 2.208 0.053 1.00100.00 C ATOM 363 SG CYS A 26 1.496 1.700 -1.474 1.00100.00 S ATOM 0 H CYS A 26 3.804 0.236 0.006 1.00100.00 H new ATOM 0 HA CYS A 26 4.018 2.738 -1.168 1.00100.00 H new ATOM 0 HB2 CYS A 26 2.072 1.494 0.848 1.00100.00 H new ATOM 0 HB3 CYS A 26 1.900 3.174 0.379 1.00100.00 H new ATOM 0 HG CYS A 26 1.987 0.560 -1.859 1.00100.00 H new ATOM 369 N SER A 27 5.105 2.466 1.869 1.00100.00 N ATOM 370 CA SER A 27 5.658 3.020 3.075 1.00100.00 C ATOM 371 C SER A 27 4.513 3.437 3.963 1.00100.00 C ATOM 372 O SER A 27 4.543 4.465 4.640 1.00100.00 O ATOM 373 CB SER A 27 6.662 4.170 2.803 1.00100.00 C ATOM 374 OG SER A 27 7.712 3.702 1.988 1.00100.00 O ATOM 0 H SER A 27 5.368 1.488 1.744 1.00100.00 H new ATOM 0 HA SER A 27 6.253 2.262 3.584 1.00100.00 H new ATOM 0 HB2 SER A 27 6.153 5.002 2.315 1.00100.00 H new ATOM 0 HB3 SER A 27 7.060 4.548 3.745 1.00100.00 H new ATOM 0 HG SER A 27 8.343 4.432 1.817 1.00100.00 H new ATOM 380 N ALA A 28 3.459 2.575 3.957 1.00100.00 N ATOM 381 CA ALA A 28 2.261 2.737 4.729 1.00100.00 C ATOM 382 C ALA A 28 2.553 2.665 6.186 1.00100.00 C ATOM 383 O ALA A 28 1.994 3.442 6.953 1.00100.00 O ATOM 384 CB ALA A 28 1.170 1.703 4.412 1.00100.00 C ATOM 0 H ALA A 28 3.450 1.730 3.386 1.00100.00 H new ATOM 0 HA ALA A 28 1.882 3.721 4.452 1.00100.00 H new ATOM 0 HB1 ALA A 28 0.297 1.892 5.036 1.00100.00 H new ATOM 0 HB2 ALA A 28 0.889 1.781 3.362 1.00100.00 H new ATOM 0 HB3 ALA A 28 1.549 0.701 4.613 1.00100.00 H new ATOM 390 N LEU A 29 3.450 1.735 6.592 1.00100.00 N ATOM 391 CA LEU A 29 3.837 1.548 7.969 1.00100.00 C ATOM 392 C LEU A 29 4.495 2.807 8.492 1.00100.00 C ATOM 393 O LEU A 29 4.182 3.273 9.589 1.00100.00 O ATOM 394 CB LEU A 29 4.844 0.385 8.103 1.00100.00 C ATOM 395 CG LEU A 29 4.291 -0.909 7.499 1.00100.00 C ATOM 396 CD1 LEU A 29 5.350 -2.004 7.614 1.00100.00 C ATOM 397 CD2 LEU A 29 3.025 -1.357 8.230 1.00100.00 C ATOM 0 H LEU A 29 3.918 1.097 5.948 1.00100.00 H new ATOM 0 HA LEU A 29 2.939 1.319 8.542 1.00100.00 H new ATOM 0 HB2 LEU A 29 5.777 0.651 7.605 1.00100.00 H new ATOM 0 HB3 LEU A 29 5.079 0.225 9.155 1.00100.00 H new ATOM 0 HG LEU A 29 4.041 -0.727 6.454 1.00100.00 H new ATOM 0 HD11 LEU A 29 4.964 -2.929 7.186 1.00100.00 H new ATOM 0 HD12 LEU A 29 6.247 -1.701 7.074 1.00100.00 H new ATOM 0 HD13 LEU A 29 5.595 -2.164 8.664 1.00100.00 H new ATOM 0 HD21 LEU A 29 2.653 -2.278 7.782 1.00100.00 H new ATOM 0 HD22 LEU A 29 3.254 -1.532 9.281 1.00100.00 H new ATOM 0 HD23 LEU A 29 2.264 -0.581 8.149 1.00100.00 H new ATOM 409 N GLN A 30 5.424 3.372 7.694 1.00100.00 N ATOM 410 CA GLN A 30 6.146 4.578 8.005 1.00100.00 C ATOM 411 C GLN A 30 5.290 5.816 8.048 1.00100.00 C ATOM 412 O GLN A 30 5.497 6.667 8.916 1.00100.00 O ATOM 413 CB GLN A 30 7.283 4.888 7.013 1.00100.00 C ATOM 414 CG GLN A 30 8.335 3.786 6.956 1.00100.00 C ATOM 415 CD GLN A 30 9.509 4.221 6.083 1.00100.00 C ATOM 416 OE1 GLN A 30 9.367 5.096 5.231 1.00100.00 O ATOM 417 NE2 GLN A 30 10.678 3.617 6.308 1.00100.00 N ATOM 0 H GLN A 30 5.685 2.973 6.792 1.00100.00 H new ATOM 0 HA GLN A 30 6.542 4.357 8.996 1.00100.00 H new ATOM 0 HB2 GLN A 30 6.861 5.033 6.018 1.00100.00 H new ATOM 0 HB3 GLN A 30 7.761 5.826 7.297 1.00100.00 H new ATOM 0 HG2 GLN A 30 8.686 3.556 7.962 1.00100.00 H new ATOM 0 HG3 GLN A 30 7.894 2.873 6.556 1.00100.00 H new ATOM 0 HE21 GLN A 30 10.750 2.896 7.026 1.00100.00 H new ATOM 0 HE22 GLN A 30 11.500 3.877 5.762 1.00100.00 H new ATOM 426 N TYR A 31 4.300 5.917 7.118 1.00100.00 N ATOM 427 CA TYR A 31 3.429 7.061 6.908 1.00100.00 C ATOM 428 C TYR A 31 4.190 8.251 6.361 1.00100.00 C ATOM 429 O TYR A 31 3.724 9.392 6.390 1.00100.00 O ATOM 430 CB TYR A 31 2.496 7.489 8.080 1.00100.00 C ATOM 431 CG TYR A 31 1.433 6.447 8.338 1.00100.00 C ATOM 432 CD1 TYR A 31 0.368 6.314 7.434 1.00100.00 C ATOM 433 CD2 TYR A 31 1.532 5.589 9.442 1.00100.00 C ATOM 434 CE1 TYR A 31 -0.605 5.326 7.632 1.00100.00 C ATOM 435 CE2 TYR A 31 0.560 4.599 9.649 1.00100.00 C ATOM 436 CZ TYR A 31 -0.512 4.464 8.743 1.00100.00 C ATOM 437 OH TYR A 31 -1.455 3.497 8.936 1.00100.00 O ATOM 0 H TYR A 31 4.095 5.154 6.473 1.00100.00 H new ATOM 0 HA TYR A 31 2.730 6.681 6.163 1.00100.00 H new ATOM 0 HB2 TYR A 31 3.088 7.641 8.983 1.00100.00 H new ATOM 0 HB3 TYR A 31 2.025 8.443 7.844 1.00100.00 H new ATOM 0 HD1 TYR A 31 0.298 6.975 6.583 1.00100.00 H new ATOM 0 HD2 TYR A 31 2.356 5.690 10.133 1.00100.00 H new ATOM 0 HE1 TYR A 31 -1.424 5.225 6.935 1.00100.00 H new ATOM 0 HE2 TYR A 31 0.633 3.940 10.502 1.00100.00 H new ATOM 0 HH TYR A 31 -1.242 2.990 9.747 1.00100.00 H new ATOM 447 N ARG A 32 5.383 7.967 5.796 1.00100.00 N ATOM 448 CA ARG A 32 6.289 8.895 5.189 1.00100.00 C ATOM 449 C ARG A 32 6.329 8.356 3.785 1.00100.00 C ATOM 450 O ARG A 32 6.643 7.182 3.586 1.00100.00 O ATOM 451 CB ARG A 32 7.674 8.765 5.849 1.00100.00 C ATOM 452 CG ARG A 32 8.677 9.768 5.282 1.00100.00 C ATOM 453 CD ARG A 32 10.023 9.565 5.978 1.00100.00 C ATOM 454 NE ARG A 32 10.579 8.247 5.656 1.00100.00 N ATOM 455 CZ ARG A 32 11.737 7.777 6.142 1.00100.00 C ATOM 456 NH1 ARG A 32 12.461 8.503 7.005 1.00100.00 N1+ ATOM 457 NH2 ARG A 32 12.173 6.570 5.760 1.00100.00 N ATOM 0 H ARG A 32 5.738 7.012 5.763 1.00100.00 H new ATOM 0 HA ARG A 32 6.007 9.945 5.267 1.00100.00 H new ATOM 0 HB2 ARG A 32 7.578 8.917 6.924 1.00100.00 H new ATOM 0 HB3 ARG A 32 8.052 7.753 5.702 1.00100.00 H new ATOM 0 HG2 ARG A 32 8.783 9.628 4.206 1.00100.00 H new ATOM 0 HG3 ARG A 32 8.321 10.787 5.438 1.00100.00 H new ATOM 0 HD2 ARG A 32 10.719 10.344 5.669 1.00100.00 H new ATOM 0 HD3 ARG A 32 9.898 9.659 7.057 1.00100.00 H new ATOM 0 HE ARG A 32 10.051 7.649 5.021 1.00100.00 H new ATOM 0 HH11 ARG A 32 12.133 9.423 7.299 1.00100.00 H new ATOM 0 HH12 ARG A 32 13.340 8.136 7.368 1.00100.00 H new ATOM 0 HH21 ARG A 32 11.625 6.014 5.103 1.00100.00 H new ATOM 0 HH22 ARG A 32 13.053 6.206 6.126 1.00100.00 H new ATOM 471 N ASN A 33 6.040 9.208 2.776 1.00100.00 N ATOM 472 CA ASN A 33 5.992 8.748 1.411 1.00100.00 C ATOM 473 C ASN A 33 7.378 8.602 0.842 1.00100.00 C ATOM 474 O ASN A 33 8.184 9.532 0.878 1.00100.00 O ATOM 475 CB ASN A 33 5.114 9.676 0.543 1.00100.00 C ATOM 476 CG ASN A 33 4.731 9.022 -0.777 1.00100.00 C ATOM 477 OD1 ASN A 33 5.569 8.426 -1.450 1.00100.00 O ATOM 478 ND2 ASN A 33 3.455 9.134 -1.150 1.00100.00 N ATOM 0 H ASN A 33 5.842 10.201 2.900 1.00100.00 H new ATOM 0 HA ASN A 33 5.530 7.761 1.402 1.00100.00 H new ATOM 0 HB2 ASN A 33 4.211 9.940 1.093 1.00100.00 H new ATOM 0 HB3 ASN A 33 5.651 10.604 0.346 1.00100.00 H new ATOM 0 HD21 ASN A 33 3.141 8.715 -2.026 1.00100.00 H new ATOM 0 HD22 ASN A 33 2.793 9.638 -0.560 1.00100.00 H new ATOM 485 N GLY A 34 7.652 7.390 0.303 1.00100.00 N ATOM 486 CA GLY A 34 8.907 7.003 -0.288 1.00100.00 C ATOM 487 C GLY A 34 9.284 7.799 -1.494 1.00100.00 C ATOM 488 O GLY A 34 10.453 8.167 -1.641 1.00100.00 O ATOM 0 H GLY A 34 6.960 6.641 0.279 1.00100.00 H new ATOM 0 HA2 GLY A 34 9.694 7.101 0.460 1.00100.00 H new ATOM 0 HA3 GLY A 34 8.858 5.949 -0.562 1.00100.00 H new ATOM 571 N LYS A 39 12.174 16.411 -0.878 1.00100.00 N ATOM 572 CA LYS A 39 11.009 16.929 -0.230 1.00100.00 C ATOM 573 C LYS A 39 11.469 18.132 0.493 1.00100.00 C ATOM 574 O LYS A 39 12.266 18.066 1.431 1.00100.00 O ATOM 575 CB LYS A 39 10.320 16.014 0.792 1.00100.00 C ATOM 576 CG LYS A 39 9.764 14.746 0.161 1.00100.00 C ATOM 577 CD LYS A 39 8.958 13.996 1.221 1.00100.00 C ATOM 578 CE LYS A 39 8.293 12.762 0.620 1.00100.00 C ATOM 579 NZ LYS A 39 7.460 12.085 1.626 1.00100.00 N1+ ATOM 0 HA LYS A 39 10.260 17.088 -1.006 1.00100.00 H new ATOM 0 HB2 LYS A 39 11.033 15.745 1.572 1.00100.00 H new ATOM 0 HB3 LYS A 39 9.510 16.560 1.275 1.00100.00 H new ATOM 0 HG2 LYS A 39 9.132 14.992 -0.693 1.00100.00 H new ATOM 0 HG3 LYS A 39 10.575 14.121 -0.212 1.00100.00 H new ATOM 0 HD2 LYS A 39 9.613 13.700 2.040 1.00100.00 H new ATOM 0 HD3 LYS A 39 8.199 14.655 1.642 1.00100.00 H new ATOM 0 HE2 LYS A 39 7.680 13.051 -0.234 1.00100.00 H new ATOM 0 HE3 LYS A 39 9.054 12.076 0.248 1.00100.00 H new ATOM 0 HZ1 LYS A 39 7.668 11.066 1.620 1.00100.00 H new ATOM 0 HZ2 LYS A 39 7.667 12.475 2.568 1.00100.00 H new ATOM 0 HZ3 LYS A 39 6.455 12.234 1.402 1.00100.00 H new ATOM 593 N TYR A 40 10.976 19.280 0.005 1.00100.00 N ATOM 594 CA TYR A 40 11.280 20.577 0.536 1.00100.00 C ATOM 595 C TYR A 40 10.630 20.729 1.883 1.00100.00 C ATOM 596 O TYR A 40 11.241 21.259 2.811 1.00100.00 O ATOM 597 CB TYR A 40 10.827 21.681 -0.444 1.00100.00 C ATOM 598 CG TYR A 40 11.450 21.464 -1.804 1.00100.00 C ATOM 599 CD1 TYR A 40 12.744 21.938 -2.064 1.00100.00 C ATOM 600 CD2 TYR A 40 10.774 20.704 -2.769 1.00100.00 C ATOM 601 CE1 TYR A 40 13.367 21.652 -3.287 1.00100.00 C ATOM 602 CE2 TYR A 40 11.390 20.409 -3.992 1.00100.00 C ATOM 603 CZ TYR A 40 12.693 20.878 -4.254 1.00100.00 C ATOM 604 OH TYR A 40 13.306 20.573 -5.435 1.00100.00 O ATOM 0 H TYR A 40 10.340 19.311 -0.791 1.00100.00 H new ATOM 0 HA TYR A 40 12.358 20.679 0.661 1.00100.00 H new ATOM 0 HB2 TYR A 40 9.740 21.677 -0.530 1.00100.00 H new ATOM 0 HB3 TYR A 40 11.113 22.659 -0.058 1.00100.00 H new ATOM 0 HD1 TYR A 40 13.262 22.525 -1.320 1.00100.00 H new ATOM 0 HD2 TYR A 40 9.775 20.345 -2.569 1.00100.00 H new ATOM 0 HE1 TYR A 40 14.361 22.024 -3.488 1.00100.00 H new ATOM 0 HE2 TYR A 40 10.867 19.823 -4.733 1.00100.00 H new ATOM 0 HH TYR A 40 12.703 20.032 -5.987 1.00100.00 H new ATOM 614 N ASP A 41 9.372 20.234 2.001 1.00100.00 N ATOM 615 CA ASP A 41 8.574 20.277 3.202 1.00100.00 C ATOM 616 C ASP A 41 9.199 19.488 4.318 1.00100.00 C ATOM 617 O ASP A 41 9.271 19.978 5.447 1.00100.00 O ATOM 618 CB ASP A 41 7.154 19.702 2.985 1.00100.00 C ATOM 619 CG ASP A 41 6.442 20.426 1.849 1.00100.00 C ATOM 620 OD1 ASP A 41 6.484 21.675 1.856 1.00100.00 O ATOM 621 OD2 ASP A 41 5.873 19.715 0.993 1.00100.00 O1- ATOM 0 H ASP A 41 8.890 19.783 1.223 1.00100.00 H new ATOM 0 HA ASP A 41 8.515 21.333 3.464 1.00100.00 H new ATOM 0 HB2 ASP A 41 7.219 18.638 2.759 1.00100.00 H new ATOM 0 HB3 ASP A 41 6.574 19.798 3.903 1.00100.00 H new ATOM 626 N GLU A 42 9.679 18.254 4.013 1.00100.00 N ATOM 627 CA GLU A 42 10.298 17.419 5.007 1.00100.00 C ATOM 628 C GLU A 42 11.738 17.761 5.190 1.00100.00 C ATOM 629 O GLU A 42 12.418 18.211 4.267 1.00100.00 O ATOM 630 CB GLU A 42 10.089 15.904 4.834 1.00100.00 C ATOM 631 CG GLU A 42 8.609 15.539 4.926 1.00100.00 C ATOM 632 CD GLU A 42 8.407 14.030 4.829 1.00100.00 C ATOM 633 OE1 GLU A 42 9.171 13.304 5.502 1.00100.00 O ATOM 634 OE2 GLU A 42 7.486 13.629 4.085 1.00100.00 O1- ATOM 0 H GLU A 42 9.637 17.840 3.082 1.00100.00 H new ATOM 0 HA GLU A 42 9.759 17.654 5.925 1.00100.00 H new ATOM 0 HB2 GLU A 42 10.486 15.587 3.870 1.00100.00 H new ATOM 0 HB3 GLU A 42 10.648 15.367 5.601 1.00100.00 H new ATOM 0 HG2 GLU A 42 8.199 15.904 5.868 1.00100.00 H new ATOM 0 HG3 GLU A 42 8.059 16.035 4.126 1.00100.00 H new ATOM 641 N GLU A 43 12.209 17.553 6.435 1.00100.00 N ATOM 642 CA GLU A 43 13.545 17.868 6.836 1.00100.00 C ATOM 643 C GLU A 43 14.476 16.707 6.706 1.00100.00 C ATOM 644 O GLU A 43 14.214 15.627 7.238 1.00100.00 O ATOM 645 CB GLU A 43 13.605 18.321 8.309 1.00100.00 C ATOM 646 CG GLU A 43 12.779 19.590 8.504 1.00100.00 C ATOM 647 CD GLU A 43 12.857 20.068 9.947 1.00100.00 C ATOM 648 OE1 GLU A 43 13.802 20.831 10.242 1.00100.00 O ATOM 649 OE2 GLU A 43 11.972 19.660 10.730 1.00100.00 O1- ATOM 0 H GLU A 43 11.643 17.154 7.184 1.00100.00 H new ATOM 0 HA GLU A 43 13.855 18.670 6.166 1.00100.00 H new ATOM 0 HB2 GLU A 43 13.227 17.529 8.956 1.00100.00 H new ATOM 0 HB3 GLU A 43 14.640 18.504 8.599 1.00100.00 H new ATOM 0 HG2 GLU A 43 13.142 20.372 7.837 1.00100.00 H new ATOM 0 HG3 GLU A 43 11.740 19.398 8.235 1.00100.00 H new ATOM 656 N TRP A 44 15.587 16.945 5.957 1.00100.00 N ATOM 657 CA TRP A 44 16.680 16.032 5.688 1.00100.00 C ATOM 658 C TRP A 44 16.207 14.702 5.156 1.00100.00 C ATOM 659 O TRP A 44 16.747 13.651 5.508 1.00100.00 O ATOM 660 CB TRP A 44 17.577 15.818 6.943 1.00100.00 C ATOM 661 CG TRP A 44 18.174 17.076 7.482 1.00100.00 C ATOM 662 CD1 TRP A 44 17.665 17.825 8.484 1.00100.00 C ATOM 663 CD2 TRP A 44 19.384 17.762 7.046 1.00100.00 C ATOM 664 NE1 TRP A 44 18.475 18.920 8.700 1.00100.00 N ATOM 665 CE2 TRP A 44 19.551 18.932 7.837 1.00100.00 C ATOM 666 CE3 TRP A 44 20.354 17.514 6.059 1.00100.00 C ATOM 667 CZ2 TRP A 44 20.628 19.809 7.656 1.00100.00 C ATOM 668 CZ3 TRP A 44 21.437 18.385 5.868 1.00100.00 C ATOM 669 CH2 TRP A 44 21.576 19.532 6.664 1.00100.00 C ATOM 0 H TRP A 44 15.731 17.848 5.504 1.00100.00 H new ATOM 0 HA TRP A 44 17.279 16.506 4.910 1.00100.00 H new ATOM 0 HB2 TRP A 44 16.983 15.345 7.725 1.00100.00 H new ATOM 0 HB3 TRP A 44 18.380 15.126 6.690 1.00100.00 H new ATOM 0 HD1 TRP A 44 16.762 17.601 9.032 1.00100.00 H new ATOM 0 HE1 TRP A 44 18.300 19.632 9.409 1.00100.00 H new ATOM 0 HE3 TRP A 44 20.264 16.636 5.436 1.00100.00 H new ATOM 0 HZ2 TRP A 44 20.726 20.689 8.275 1.00100.00 H new ATOM 0 HZ3 TRP A 44 22.169 18.171 5.103 1.00100.00 H new ATOM 0 HH2 TRP A 44 22.412 20.199 6.512 1.00100.00 H new ATOM 680 N TYR A 45 15.192 14.725 4.258 1.00100.00 N ATOM 681 CA TYR A 45 14.630 13.519 3.709 1.00100.00 C ATOM 682 C TYR A 45 15.625 12.695 2.895 1.00100.00 C ATOM 683 O TYR A 45 15.703 11.489 3.155 1.00100.00 O ATOM 684 CB TYR A 45 13.267 13.807 3.002 1.00100.00 C ATOM 685 CG TYR A 45 12.580 12.542 2.550 1.00100.00 C ATOM 686 CD1 TYR A 45 12.245 11.555 3.487 1.00100.00 C ATOM 687 CD2 TYR A 45 12.304 12.340 1.194 1.00100.00 C ATOM 688 CE1 TYR A 45 11.660 10.357 3.060 1.00100.00 C ATOM 689 CE2 TYR A 45 11.729 11.142 0.753 1.00100.00 C ATOM 690 CZ TYR A 45 11.407 10.142 1.691 1.00100.00 C ATOM 691 OH TYR A 45 10.864 8.962 1.277 1.00100.00 O ATOM 0 H TYR A 45 14.761 15.582 3.913 1.00100.00 H new ATOM 0 HA TYR A 45 14.396 12.855 4.541 1.00100.00 H new ATOM 0 HB2 TYR A 45 12.613 14.349 3.685 1.00100.00 H new ATOM 0 HB3 TYR A 45 13.436 14.454 2.141 1.00100.00 H new ATOM 0 HD1 TYR A 45 12.438 11.718 4.537 1.00100.00 H new ATOM 0 HD2 TYR A 45 12.537 13.116 0.480 1.00100.00 H new ATOM 0 HE1 TYR A 45 11.402 9.596 3.782 1.00100.00 H new ATOM 0 HE2 TYR A 45 11.534 10.986 -0.298 1.00100.00 H new ATOM 0 HH TYR A 45 9.905 9.082 1.114 1.00100.00 H new ATOM 701 N PRO A 46 16.432 13.281 1.943 1.00100.00 N ATOM 702 CA PRO A 46 17.405 12.522 1.182 1.00100.00 C ATOM 703 C PRO A 46 18.428 11.896 2.079 1.00100.00 C ATOM 704 O PRO A 46 18.811 10.753 1.834 1.00100.00 O ATOM 705 CB PRO A 46 18.038 13.503 0.199 1.00100.00 C ATOM 706 CG PRO A 46 16.973 14.592 0.064 1.00100.00 C ATOM 707 CD PRO A 46 16.332 14.637 1.451 1.00100.00 C ATOM 0 HA PRO A 46 16.933 11.695 0.652 1.00100.00 H new ATOM 0 HB2 PRO A 46 18.978 13.903 0.578 1.00100.00 H new ATOM 0 HB3 PRO A 46 18.255 13.030 -0.759 1.00100.00 H new ATOM 0 HG2 PRO A 46 17.413 15.552 -0.207 1.00100.00 H new ATOM 0 HG3 PRO A 46 16.243 14.347 -0.708 1.00100.00 H new ATOM 0 HD2 PRO A 46 16.853 15.336 2.106 1.00100.00 H new ATOM 0 HD3 PRO A 46 15.294 14.964 1.397 1.00100.00 H new ATOM 715 N GLU A 47 18.847 12.638 3.128 1.00100.00 N ATOM 716 CA GLU A 47 19.812 12.209 4.095 1.00100.00 C ATOM 717 C GLU A 47 19.325 11.035 4.884 1.00100.00 C ATOM 718 O GLU A 47 20.103 10.115 5.139 1.00100.00 O ATOM 719 CB GLU A 47 20.302 13.359 4.997 1.00100.00 C ATOM 720 CG GLU A 47 21.213 14.345 4.261 1.00100.00 C ATOM 721 CD GLU A 47 20.464 15.278 3.316 1.00100.00 C ATOM 722 OE1 GLU A 47 19.222 15.365 3.440 1.00100.00 O ATOM 723 OE2 GLU A 47 21.160 15.912 2.494 1.00100.00 O1- ATOM 0 H GLU A 47 18.495 13.579 3.307 1.00100.00 H new ATOM 0 HA GLU A 47 20.685 11.875 3.535 1.00100.00 H new ATOM 0 HB2 GLU A 47 19.440 13.895 5.394 1.00100.00 H new ATOM 0 HB3 GLU A 47 20.839 12.942 5.849 1.00100.00 H new ATOM 0 HG2 GLU A 47 21.755 14.942 4.994 1.00100.00 H new ATOM 0 HG3 GLU A 47 21.956 13.786 3.693 1.00100.00 H new ATOM 730 N GLU A 48 18.023 11.034 5.271 1.00100.00 N ATOM 731 CA GLU A 48 17.425 9.946 6.010 1.00100.00 C ATOM 732 C GLU A 48 17.454 8.686 5.191 1.00100.00 C ATOM 733 O GLU A 48 17.803 7.625 5.710 1.00100.00 O ATOM 734 CB GLU A 48 15.957 10.199 6.407 1.00100.00 C ATOM 735 CG GLU A 48 15.846 11.248 7.511 1.00100.00 C ATOM 736 CD GLU A 48 14.394 11.642 7.776 1.00100.00 C ATOM 737 OE1 GLU A 48 13.511 11.138 7.046 1.00100.00 O1- ATOM 738 OE2 GLU A 48 14.194 12.450 8.708 1.00100.00 O ATOM 0 H GLU A 48 17.378 11.798 5.068 1.00100.00 H new ATOM 0 HA GLU A 48 18.017 9.856 6.921 1.00100.00 H new ATOM 0 HB2 GLU A 48 15.395 10.529 5.533 1.00100.00 H new ATOM 0 HB3 GLU A 48 15.505 9.266 6.744 1.00100.00 H new ATOM 0 HG2 GLU A 48 16.290 10.859 8.427 1.00100.00 H new ATOM 0 HG3 GLU A 48 16.417 12.133 7.230 1.00100.00 H new ATOM 745 N LEU A 49 17.100 8.793 3.886 1.00100.00 N ATOM 746 CA LEU A 49 17.097 7.661 2.997 1.00100.00 C ATOM 747 C LEU A 49 18.468 7.105 2.739 1.00100.00 C ATOM 748 O LEU A 49 18.630 5.884 2.707 1.00100.00 O ATOM 749 CB LEU A 49 16.426 7.914 1.638 1.00100.00 C ATOM 750 CG LEU A 49 14.950 8.290 1.799 1.00100.00 C ATOM 751 CD1 LEU A 49 14.364 8.543 0.413 1.00100.00 C ATOM 752 CD2 LEU A 49 14.155 7.174 2.478 1.00100.00 C ATOM 0 H LEU A 49 16.815 9.669 3.447 1.00100.00 H new ATOM 0 HA LEU A 49 16.498 6.934 3.546 1.00100.00 H new ATOM 0 HB2 LEU A 49 16.951 8.714 1.116 1.00100.00 H new ATOM 0 HB3 LEU A 49 16.509 7.021 1.019 1.00100.00 H new ATOM 0 HG LEU A 49 14.884 9.180 2.425 1.00100.00 H new ATOM 0 HD11 LEU A 49 13.312 8.812 0.506 1.00100.00 H new ATOM 0 HD12 LEU A 49 14.906 9.357 -0.068 1.00100.00 H new ATOM 0 HD13 LEU A 49 14.455 7.640 -0.191 1.00100.00 H new ATOM 0 HD21 LEU A 49 13.112 7.477 2.575 1.00100.00 H new ATOM 0 HD22 LEU A 49 14.215 6.267 1.877 1.00100.00 H new ATOM 0 HD23 LEU A 49 14.570 6.981 3.467 1.00100.00 H new ATOM 764 N LEU A 50 19.483 7.992 2.571 1.00100.00 N ATOM 765 CA LEU A 50 20.843 7.587 2.295 1.00100.00 C ATOM 766 C LEU A 50 21.481 6.861 3.439 1.00100.00 C ATOM 767 O LEU A 50 21.460 7.316 4.585 1.00100.00 O ATOM 768 CB LEU A 50 21.794 8.757 1.972 1.00100.00 C ATOM 769 CG LEU A 50 21.462 9.397 0.624 1.00100.00 C ATOM 770 CD1 LEU A 50 22.224 10.714 0.498 1.00100.00 C ATOM 771 CD2 LEU A 50 21.862 8.473 -0.526 1.00100.00 C ATOM 0 H LEU A 50 19.358 9.003 2.627 1.00100.00 H new ATOM 0 HA LEU A 50 20.724 6.941 1.426 1.00100.00 H new ATOM 0 HB2 LEU A 50 21.727 9.509 2.759 1.00100.00 H new ATOM 0 HB3 LEU A 50 22.823 8.398 1.961 1.00100.00 H new ATOM 0 HG LEU A 50 20.388 9.573 0.572 1.00100.00 H new ATOM 0 HD11 LEU A 50 21.993 11.178 -0.461 1.00100.00 H new ATOM 0 HD12 LEU A 50 21.929 11.384 1.305 1.00100.00 H new ATOM 0 HD13 LEU A 50 23.295 10.522 0.560 1.00100.00 H new ATOM 0 HD21 LEU A 50 21.617 8.948 -1.476 1.00100.00 H new ATOM 0 HD22 LEU A 50 22.934 8.281 -0.482 1.00100.00 H new ATOM 0 HD23 LEU A 50 21.321 7.531 -0.441 1.00100.00 H new ATOM 783 N THR A 51 22.047 5.678 3.113 1.00100.00 N ATOM 784 CA THR A 51 22.734 4.804 4.033 1.00100.00 C ATOM 785 C THR A 51 24.005 5.476 4.508 1.00100.00 C ATOM 786 O THR A 51 24.290 5.504 5.708 1.00100.00 O ATOM 787 CB THR A 51 23.061 3.485 3.355 1.00100.00 C ATOM 788 OG1 THR A 51 21.866 2.872 2.921 1.00100.00 O ATOM 789 CG2 THR A 51 23.778 2.548 4.326 1.00100.00 C ATOM 0 H THR A 51 22.026 5.311 2.162 1.00100.00 H new ATOM 0 HA THR A 51 22.091 4.603 4.890 1.00100.00 H new ATOM 0 HB THR A 51 23.713 3.682 2.504 1.00100.00 H new ATOM 0 HG1 THR A 51 22.076 2.021 2.482 1.00100.00 H new ATOM 0 HG21 THR A 51 24.005 1.608 3.824 1.00100.00 H new ATOM 0 HG22 THR A 51 24.705 3.012 4.662 1.00100.00 H new ATOM 0 HG23 THR A 51 23.136 2.355 5.186 1.00100.00 H new ATOM 797 N ASP A 52 24.761 6.068 3.551 1.00100.00 N ATOM 798 CA ASP A 52 26.005 6.741 3.814 1.00100.00 C ATOM 799 C ASP A 52 25.818 8.164 3.399 1.00100.00 C ATOM 800 O ASP A 52 25.309 8.442 2.310 1.00100.00 O ATOM 801 CB ASP A 52 27.216 6.195 3.017 1.00100.00 C ATOM 802 CG ASP A 52 27.439 4.722 3.331 1.00100.00 C ATOM 803 OD1 ASP A 52 27.677 4.425 4.522 1.00100.00 O ATOM 804 OD2 ASP A 52 27.358 3.919 2.377 1.00100.00 O1- ATOM 0 H ASP A 52 24.497 6.077 2.566 1.00100.00 H new ATOM 0 HA ASP A 52 26.231 6.598 4.871 1.00100.00 H new ATOM 0 HB2 ASP A 52 27.044 6.323 1.948 1.00100.00 H new ATOM 0 HB3 ASP A 52 28.110 6.766 3.266 1.00100.00 H new ATOM 809 N GLY A 53 26.214 9.091 4.296 1.00100.00 N ATOM 810 CA GLY A 53 26.100 10.503 4.064 1.00100.00 C ATOM 811 C GLY A 53 27.388 11.153 3.661 1.00100.00 C ATOM 812 O GLY A 53 27.443 12.380 3.656 1.00100.00 O ATOM 0 H GLY A 53 26.622 8.855 5.201 1.00100.00 H new ATOM 0 HA2 GLY A 53 25.357 10.675 3.285 1.00100.00 H new ATOM 0 HA3 GLY A 53 25.729 10.982 4.970 1.00100.00 H new ATOM 816 N GLU A 54 28.437 10.366 3.306 1.00100.00 N ATOM 817 CA GLU A 54 29.738 10.879 2.942 1.00100.00 C ATOM 818 C GLU A 54 29.709 11.786 1.743 1.00100.00 C ATOM 819 O GLU A 54 30.329 12.850 1.776 1.00100.00 O ATOM 820 CB GLU A 54 30.726 9.754 2.605 1.00100.00 C ATOM 821 CG GLU A 54 30.943 8.847 3.815 1.00100.00 C ATOM 822 CD GLU A 54 31.852 7.676 3.464 1.00100.00 C ATOM 823 OE1 GLU A 54 32.795 7.899 2.674 1.00100.00 O ATOM 824 OE2 GLU A 54 31.587 6.576 3.994 1.00100.00 O1- ATOM 0 H GLU A 54 28.379 9.348 3.271 1.00100.00 H new ATOM 0 HA GLU A 54 30.056 11.437 3.823 1.00100.00 H new ATOM 0 HB2 GLU A 54 30.346 9.168 1.768 1.00100.00 H new ATOM 0 HB3 GLU A 54 31.678 10.181 2.289 1.00100.00 H new ATOM 0 HG2 GLU A 54 31.383 9.422 4.630 1.00100.00 H new ATOM 0 HG3 GLU A 54 29.983 8.473 4.170 1.00100.00 H new ATOM 831 N ASP A 55 29.004 11.385 0.659 1.00100.00 N ATOM 832 CA ASP A 55 28.902 12.192 -0.531 1.00100.00 C ATOM 833 C ASP A 55 28.107 13.440 -0.281 1.00100.00 C ATOM 834 O ASP A 55 28.539 14.533 -0.652 1.00100.00 O ATOM 835 CB ASP A 55 28.251 11.435 -1.714 1.00100.00 C ATOM 836 CG ASP A 55 28.998 10.142 -2.011 1.00100.00 C ATOM 837 OD1 ASP A 55 30.246 10.202 -2.053 1.00100.00 O ATOM 838 OD2 ASP A 55 28.309 9.114 -2.186 1.00100.00 O1- ATOM 0 H ASP A 55 28.503 10.498 0.607 1.00100.00 H new ATOM 0 HA ASP A 55 29.928 12.445 -0.797 1.00100.00 H new ATOM 0 HB2 ASP A 55 27.210 11.212 -1.479 1.00100.00 H new ATOM 0 HB3 ASP A 55 28.249 12.070 -2.600 1.00100.00 H new ATOM 843 N ASP A 56 26.939 13.298 0.396 1.00100.00 N ATOM 844 CA ASP A 56 26.091 14.423 0.684 1.00100.00 C ATOM 845 C ASP A 56 26.369 15.067 2.013 1.00100.00 C ATOM 846 O ASP A 56 25.509 15.118 2.900 1.00100.00 O ATOM 847 CB ASP A 56 24.574 14.128 0.501 1.00100.00 C ATOM 848 CG ASP A 56 24.230 13.769 -0.940 1.00100.00 C ATOM 849 OD1 ASP A 56 25.093 13.992 -1.817 1.00100.00 O ATOM 850 OD2 ASP A 56 23.095 13.286 -1.144 1.00100.00 O1- ATOM 0 H ASP A 56 26.586 12.405 0.741 1.00100.00 H new ATOM 0 HA ASP A 56 26.360 15.154 -0.078 1.00100.00 H new ATOM 0 HB2 ASP A 56 24.283 13.308 1.158 1.00100.00 H new ATOM 0 HB3 ASP A 56 23.996 15.001 0.805 1.00100.00 H new ATOM 855 N VAL A 57 27.613 15.561 2.189 1.00100.00 N ATOM 856 CA VAL A 57 27.987 16.256 3.395 1.00100.00 C ATOM 857 C VAL A 57 29.002 17.291 2.976 1.00100.00 C ATOM 858 O VAL A 57 29.682 17.147 1.954 1.00100.00 O ATOM 859 CB VAL A 57 28.519 15.373 4.542 1.00100.00 C ATOM 860 CG1 VAL A 57 29.943 14.900 4.269 1.00100.00 C ATOM 861 CG2 VAL A 57 28.494 16.126 5.873 1.00100.00 C ATOM 0 H VAL A 57 28.360 15.481 1.500 1.00100.00 H new ATOM 0 HA VAL A 57 27.090 16.693 3.834 1.00100.00 H new ATOM 0 HB VAL A 57 27.861 14.506 4.602 1.00100.00 H new ATOM 0 HG11 VAL A 57 30.286 14.280 5.098 1.00100.00 H new ATOM 0 HG12 VAL A 57 29.963 14.317 3.348 1.00100.00 H new ATOM 0 HG13 VAL A 57 30.600 15.764 4.166 1.00100.00 H new ATOM 0 HG21 VAL A 57 28.874 15.480 6.664 1.00100.00 H new ATOM 0 HG22 VAL A 57 29.119 17.016 5.799 1.00100.00 H new ATOM 0 HG23 VAL A 57 27.470 16.420 6.106 1.00100.00 H new ATOM 871 N PHE A 58 29.088 18.386 3.762 1.00100.00 N ATOM 872 CA PHE A 58 30.019 19.461 3.538 1.00100.00 C ATOM 873 C PHE A 58 31.388 18.985 3.959 1.00100.00 C ATOM 874 O PHE A 58 31.510 18.085 4.794 1.00100.00 O ATOM 875 CB PHE A 58 29.655 20.743 4.319 1.00100.00 C ATOM 876 CG PHE A 58 28.279 21.261 3.977 1.00100.00 C ATOM 877 CD1 PHE A 58 27.159 20.776 4.667 1.00100.00 C ATOM 878 CD2 PHE A 58 28.120 22.211 2.960 1.00100.00 C ATOM 879 CE1 PHE A 58 25.879 21.245 4.341 1.00100.00 C ATOM 880 CE2 PHE A 58 26.840 22.680 2.635 1.00100.00 C ATOM 881 CZ PHE A 58 25.720 22.198 3.325 1.00100.00 C ATOM 0 H PHE A 58 28.493 18.529 4.578 1.00100.00 H new ATOM 0 HA PHE A 58 29.991 19.722 2.480 1.00100.00 H new ATOM 0 HB2 PHE A 58 29.707 20.539 5.389 1.00100.00 H new ATOM 0 HB3 PHE A 58 30.393 21.516 4.106 1.00100.00 H new ATOM 0 HD1 PHE A 58 27.282 20.042 5.449 1.00100.00 H new ATOM 0 HD2 PHE A 58 28.983 22.582 2.427 1.00100.00 H new ATOM 0 HE1 PHE A 58 25.016 20.872 4.872 1.00100.00 H new ATOM 0 HE2 PHE A 58 26.717 23.414 1.852 1.00100.00 H new ATOM 0 HZ PHE A 58 24.734 22.561 3.074 1.00100.00 H new ATOM 891 N ASP A 59 32.452 19.607 3.401 1.00100.00 N ATOM 892 CA ASP A 59 33.821 19.230 3.679 1.00100.00 C ATOM 893 C ASP A 59 34.286 19.320 5.117 1.00100.00 C ATOM 894 O ASP A 59 34.938 18.364 5.543 1.00100.00 O ATOM 895 CB ASP A 59 34.859 19.950 2.781 1.00100.00 C ATOM 896 CG ASP A 59 34.529 19.753 1.307 1.00100.00 C ATOM 897 OD1 ASP A 59 34.307 18.583 0.926 1.00100.00 O ATOM 898 OD2 ASP A 59 34.501 20.776 0.590 1.00100.00 O1- ATOM 0 H ASP A 59 32.365 20.384 2.746 1.00100.00 H new ATOM 0 HA ASP A 59 33.779 18.168 3.438 1.00100.00 H new ATOM 0 HB2 ASP A 59 34.873 21.014 3.016 1.00100.00 H new ATOM 0 HB3 ASP A 59 35.857 19.564 2.990 1.00100.00 H new ATOM 903 N PRO A 60 33.998 20.397 5.920 1.00100.00 N ATOM 904 CA PRO A 60 34.438 20.475 7.296 1.00100.00 C ATOM 905 C PRO A 60 33.896 19.417 8.220 1.00100.00 C ATOM 906 O PRO A 60 34.559 19.157 9.225 1.00100.00 O ATOM 907 CB PRO A 60 34.109 21.891 7.771 1.00100.00 C ATOM 908 CG PRO A 60 32.935 22.280 6.874 1.00100.00 C ATOM 909 CD PRO A 60 33.244 21.577 5.553 1.00100.00 C ATOM 0 HA PRO A 60 35.508 20.269 7.329 1.00100.00 H new ATOM 0 HB2 PRO A 60 33.837 21.911 8.826 1.00100.00 H new ATOM 0 HB3 PRO A 60 34.955 22.567 7.647 1.00100.00 H new ATOM 0 HG2 PRO A 60 31.984 21.949 7.292 1.00100.00 H new ATOM 0 HG3 PRO A 60 32.868 23.361 6.747 1.00100.00 H new ATOM 0 HD2 PRO A 60 32.328 21.311 5.025 1.00100.00 H new ATOM 0 HD3 PRO A 60 33.820 22.222 4.889 1.00100.00 H new ATOM 917 N ASP A 61 32.720 18.816 7.921 1.00100.00 N ATOM 918 CA ASP A 61 32.153 17.816 8.789 1.00100.00 C ATOM 919 C ASP A 61 32.232 16.479 8.121 1.00100.00 C ATOM 920 O ASP A 61 31.711 16.295 7.019 1.00100.00 O ATOM 921 CB ASP A 61 30.660 18.068 9.115 1.00100.00 C ATOM 922 CG ASP A 61 30.473 19.419 9.792 1.00100.00 C ATOM 923 OD1 ASP A 61 31.120 19.622 10.841 1.00100.00 O ATOM 924 OD2 ASP A 61 29.688 20.224 9.244 1.00100.00 O1- ATOM 0 H ASP A 61 32.167 19.019 7.088 1.00100.00 H new ATOM 0 HA ASP A 61 32.725 17.856 9.716 1.00100.00 H new ATOM 0 HB2 ASP A 61 30.072 18.032 8.198 1.00100.00 H new ATOM 0 HB3 ASP A 61 30.287 17.276 9.765 1.00100.00 H new ATOM 929 N LEU A 62 32.908 15.511 8.783 1.00100.00 N ATOM 930 CA LEU A 62 33.022 14.186 8.239 1.00100.00 C ATOM 931 C LEU A 62 32.315 13.237 9.148 1.00100.00 C ATOM 932 O LEU A 62 32.647 13.090 10.329 1.00100.00 O ATOM 933 CB LEU A 62 34.466 13.696 7.983 1.00100.00 C ATOM 934 CG LEU A 62 35.200 14.640 7.024 1.00100.00 C ATOM 935 CD1 LEU A 62 36.646 14.173 6.873 1.00100.00 C ATOM 936 CD2 LEU A 62 34.539 14.657 5.645 1.00100.00 C ATOM 0 H LEU A 62 33.369 15.644 9.683 1.00100.00 H new ATOM 0 HA LEU A 62 32.564 14.223 7.250 1.00100.00 H new ATOM 0 HB2 LEU A 62 35.007 13.637 8.927 1.00100.00 H new ATOM 0 HB3 LEU A 62 34.444 12.690 7.564 1.00100.00 H new ATOM 0 HG LEU A 62 35.160 15.647 7.439 1.00100.00 H new ATOM 0 HD11 LEU A 62 37.175 14.840 6.192 1.00100.00 H new ATOM 0 HD12 LEU A 62 37.136 14.186 7.847 1.00100.00 H new ATOM 0 HD13 LEU A 62 36.661 13.159 6.473 1.00100.00 H new ATOM 0 HD21 LEU A 62 35.084 15.336 4.989 1.00100.00 H new ATOM 0 HD22 LEU A 62 34.555 13.653 5.222 1.00100.00 H new ATOM 0 HD23 LEU A 62 33.507 14.994 5.740 1.00100.00 H new ATOM 948 N ASP A 63 31.305 12.563 8.558 1.00100.00 N ATOM 949 CA ASP A 63 30.452 11.600 9.202 1.00100.00 C ATOM 950 C ASP A 63 31.229 10.416 9.693 1.00100.00 C ATOM 951 O ASP A 63 30.981 9.942 10.799 1.00100.00 O ATOM 952 CB ASP A 63 29.337 11.073 8.267 1.00100.00 C ATOM 953 CG ASP A 63 28.252 12.111 7.990 1.00100.00 C ATOM 954 OD1 ASP A 63 28.215 13.122 8.723 1.00100.00 O ATOM 955 OD2 ASP A 63 27.468 11.866 7.047 1.00100.00 O1- ATOM 0 H ASP A 63 31.069 12.697 7.575 1.00100.00 H new ATOM 0 HA ASP A 63 30.000 12.133 10.039 1.00100.00 H new ATOM 0 HB2 ASP A 63 29.781 10.758 7.323 1.00100.00 H new ATOM 0 HB3 ASP A 63 28.882 10.190 8.715 1.00100.00 H new ATOM 960 N MET A 64 32.195 9.924 8.879 1.00100.00 N ATOM 961 CA MET A 64 33.019 8.787 9.217 1.00100.00 C ATOM 962 C MET A 64 33.845 9.022 10.451 1.00100.00 C ATOM 963 O MET A 64 33.865 8.185 11.354 1.00100.00 O ATOM 964 CB MET A 64 34.031 8.434 8.112 1.00100.00 C ATOM 965 CG MET A 64 33.321 8.044 6.818 1.00100.00 C ATOM 966 SD MET A 64 34.453 7.665 5.455 1.00100.00 S ATOM 967 CE MET A 64 35.355 6.272 6.180 1.00100.00 C ATOM 0 H MET A 64 32.409 10.325 7.966 1.00100.00 H new ATOM 0 HA MET A 64 32.301 7.981 9.365 1.00100.00 H new ATOM 0 HB2 MET A 64 34.685 9.286 7.928 1.00100.00 H new ATOM 0 HB3 MET A 64 34.665 7.612 8.444 1.00100.00 H new ATOM 0 HG2 MET A 64 32.690 7.176 7.007 1.00100.00 H new ATOM 0 HG3 MET A 64 32.661 8.858 6.516 1.00100.00 H new ATOM 0 HE1 MET A 64 35.872 5.724 5.392 1.00100.00 H new ATOM 0 HE2 MET A 64 36.083 6.645 6.901 1.00100.00 H new ATOM 0 HE3 MET A 64 34.654 5.607 6.684 1.00100.00 H new ATOM 977 N GLU A 65 34.486 10.209 10.530 1.00100.00 N ATOM 978 CA GLU A 65 35.323 10.584 11.633 1.00100.00 C ATOM 979 C GLU A 65 34.622 10.766 12.943 1.00100.00 C ATOM 980 O GLU A 65 35.154 10.333 13.968 1.00100.00 O ATOM 981 CB GLU A 65 36.177 11.831 11.353 1.00100.00 C ATOM 982 CG GLU A 65 37.084 11.591 10.146 1.00100.00 C ATOM 983 CD GLU A 65 38.017 12.771 9.903 1.00100.00 C ATOM 984 OE1 GLU A 65 37.688 13.876 10.387 1.00100.00 O ATOM 985 OE2 GLU A 65 39.045 12.546 9.230 1.00100.00 O1- ATOM 0 H GLU A 65 34.419 10.926 9.807 1.00100.00 H new ATOM 0 HA GLU A 65 35.968 9.711 11.732 1.00100.00 H new ATOM 0 HB2 GLU A 65 35.531 12.689 11.166 1.00100.00 H new ATOM 0 HB3 GLU A 65 36.781 12.071 12.228 1.00100.00 H new ATOM 0 HG2 GLU A 65 37.673 10.688 10.306 1.00100.00 H new ATOM 0 HG3 GLU A 65 36.473 11.420 9.259 1.00100.00 H new ATOM 992 N VAL A 66 33.411 11.378 12.943 1.00100.00 N ATOM 993 CA VAL A 66 32.720 11.621 14.187 1.00100.00 C ATOM 994 C VAL A 66 31.587 10.636 14.297 1.00100.00 C ATOM 995 O VAL A 66 30.708 10.573 13.440 1.00100.00 O ATOM 996 CB VAL A 66 32.204 13.056 14.296 1.00100.00 C ATOM 997 CG1 VAL A 66 31.577 13.275 15.673 1.00100.00 C ATOM 998 CG2 VAL A 66 33.355 14.043 14.103 1.00100.00 C ATOM 0 H VAL A 66 32.922 11.697 12.107 1.00100.00 H new ATOM 0 HA VAL A 66 33.422 11.488 15.010 1.00100.00 H new ATOM 0 HB VAL A 66 31.455 13.221 13.522 1.00100.00 H new ATOM 0 HG11 VAL A 66 31.210 14.299 15.747 1.00100.00 H new ATOM 0 HG12 VAL A 66 30.747 12.582 15.809 1.00100.00 H new ATOM 0 HG13 VAL A 66 32.326 13.101 16.446 1.00100.00 H new ATOM 0 HG21 VAL A 66 32.977 15.062 14.182 1.00100.00 H new ATOM 0 HG22 VAL A 66 34.111 13.875 14.870 1.00100.00 H new ATOM 0 HG23 VAL A 66 33.799 13.896 13.118 1.00100.00 H new ATOM 1008 N VAL A 67 31.623 9.830 15.382 1.00100.00 N ATOM 1009 CA VAL A 67 30.644 8.812 15.699 1.00100.00 C ATOM 1010 C VAL A 67 29.298 9.449 15.978 1.00100.00 C ATOM 1011 O VAL A 67 28.266 8.957 15.516 1.00100.00 O ATOM 1012 CB VAL A 67 31.113 7.960 16.876 1.00100.00 C ATOM 1013 CG1 VAL A 67 30.060 6.908 17.221 1.00100.00 C ATOM 1014 CG2 VAL A 67 32.425 7.261 16.522 1.00100.00 C ATOM 0 H VAL A 67 32.369 9.887 16.075 1.00100.00 H new ATOM 0 HA VAL A 67 30.533 8.151 14.839 1.00100.00 H new ATOM 0 HB VAL A 67 31.266 8.611 17.737 1.00100.00 H new ATOM 0 HG11 VAL A 67 30.407 6.308 18.062 1.00100.00 H new ATOM 0 HG12 VAL A 67 29.126 7.402 17.489 1.00100.00 H new ATOM 0 HG13 VAL A 67 29.894 6.263 16.358 1.00100.00 H new ATOM 0 HG21 VAL A 67 32.754 6.655 17.366 1.00100.00 H new ATOM 0 HG22 VAL A 67 32.273 6.621 15.653 1.00100.00 H new ATOM 0 HG23 VAL A 67 33.185 8.008 16.294 1.00100.00 H new ATOM 1024 N PHE A 68 29.293 10.568 16.738 1.00100.00 N ATOM 1025 CA PHE A 68 28.085 11.270 17.081 1.00100.00 C ATOM 1026 C PHE A 68 27.600 12.108 15.937 1.00100.00 C ATOM 1027 O PHE A 68 28.390 12.600 15.128 1.00100.00 O ATOM 1028 CB PHE A 68 28.209 12.132 18.356 1.00100.00 C ATOM 1029 CG PHE A 68 28.566 11.313 19.572 1.00100.00 C ATOM 1030 CD1 PHE A 68 29.904 10.976 19.820 1.00100.00 C ATOM 1031 CD2 PHE A 68 27.559 10.866 20.436 1.00100.00 C ATOM 1032 CE1 PHE A 68 30.234 10.195 20.936 1.00100.00 C ATOM 1033 CE2 PHE A 68 27.889 10.089 21.555 1.00100.00 C ATOM 1034 CZ PHE A 68 29.227 9.752 21.804 1.00100.00 C ATOM 0 H PHE A 68 30.139 10.991 17.120 1.00100.00 H new ATOM 0 HA PHE A 68 27.350 10.495 17.298 1.00100.00 H new ATOM 0 HB2 PHE A 68 28.969 12.898 18.201 1.00100.00 H new ATOM 0 HB3 PHE A 68 27.267 12.650 18.534 1.00100.00 H new ATOM 0 HD1 PHE A 68 30.680 11.318 19.151 1.00100.00 H new ATOM 0 HD2 PHE A 68 26.528 11.120 20.240 1.00100.00 H new ATOM 0 HE1 PHE A 68 31.265 9.935 21.127 1.00100.00 H new ATOM 0 HE2 PHE A 68 27.113 9.750 22.225 1.00100.00 H new ATOM 0 HZ PHE A 68 29.481 9.151 22.665 1.00100.00 H new ATOM 1044 N GLU A 69 26.257 12.266 15.864 1.00100.00 N ATOM 1045 CA GLU A 69 25.546 13.017 14.854 1.00100.00 C ATOM 1046 C GLU A 69 25.882 12.594 13.446 1.00100.00 C ATOM 1047 O GLU A 69 26.057 13.423 12.547 1.00100.00 O ATOM 1048 CB GLU A 69 25.655 14.555 15.018 1.00100.00 C ATOM 1049 CG GLU A 69 25.166 14.974 16.403 1.00100.00 C ATOM 1050 CD GLU A 69 25.261 16.484 16.574 1.00100.00 C ATOM 1051 OE1 GLU A 69 26.344 16.939 17.003 1.00100.00 O ATOM 1052 OE2 GLU A 69 24.251 17.155 16.272 1.00100.00 O1- ATOM 0 H GLU A 69 25.629 11.846 16.549 1.00100.00 H new ATOM 0 HA GLU A 69 24.500 12.761 15.026 1.00100.00 H new ATOM 0 HB2 GLU A 69 26.689 14.870 14.879 1.00100.00 H new ATOM 0 HB3 GLU A 69 25.064 15.053 14.250 1.00100.00 H new ATOM 0 HG2 GLU A 69 24.134 14.652 16.543 1.00100.00 H new ATOM 0 HG3 GLU A 69 25.761 14.478 17.170 1.00100.00 H new ATOM 1059 N THR A 70 25.981 11.259 13.235 1.00100.00 N ATOM 1060 CA THR A 70 26.269 10.713 11.936 1.00100.00 C ATOM 1061 C THR A 70 24.948 10.740 11.217 1.00100.00 C ATOM 1062 O THR A 70 23.917 10.345 11.771 1.00100.00 O ATOM 1063 CB THR A 70 26.795 9.289 11.970 1.00100.00 C ATOM 1064 OG1 THR A 70 28.048 9.282 12.618 1.00100.00 O ATOM 1065 CG2 THR A 70 26.954 8.728 10.560 1.00100.00 C ATOM 0 H THR A 70 25.861 10.559 13.967 1.00100.00 H new ATOM 0 HA THR A 70 27.056 11.294 11.455 1.00100.00 H new ATOM 0 HB THR A 70 26.082 8.665 12.508 1.00100.00 H new ATOM 0 HG1 THR A 70 27.917 9.164 13.582 1.00100.00 H new ATOM 0 HG21 THR A 70 27.332 7.707 10.615 1.00100.00 H new ATOM 0 HG22 THR A 70 25.987 8.730 10.056 1.00100.00 H new ATOM 0 HG23 THR A 70 27.656 9.345 10.000 1.00100.00 H new ATOM 1073 N GLN A 71 24.970 11.254 9.967 1.00100.00 N ATOM 1074 CA GLN A 71 23.794 11.349 9.140 1.00100.00 C ATOM 1075 C GLN A 71 23.447 9.933 8.654 1.00100.00 C ATOM 1076 O GLN A 71 22.252 9.557 8.765 1.00100.00 O ATOM 1077 CB GLN A 71 23.979 12.180 7.853 1.00100.00 C ATOM 1078 CG GLN A 71 24.489 13.595 8.104 1.00100.00 C ATOM 1079 CD GLN A 71 24.624 14.341 6.778 1.00100.00 C ATOM 1080 OE1 GLN A 71 23.897 15.300 6.527 1.00100.00 O ATOM 1081 NE2 GLN A 71 25.543 13.890 5.921 1.00100.00 N ATOM 1082 OXT GLN A 71 24.381 9.250 8.181 1.00100.00 O1- ATOM 0 H GLN A 71 25.816 11.609 9.522 1.00100.00 H new ATOM 0 HA GLN A 71 23.034 11.829 9.757 1.00100.00 H new ATOM 0 HB2 GLN A 71 24.677 11.663 7.195 1.00100.00 H new ATOM 0 HB3 GLN A 71 23.026 12.235 7.327 1.00100.00 H new ATOM 0 HG2 GLN A 71 23.802 14.127 8.762 1.00100.00 H new ATOM 0 HG3 GLN A 71 25.453 13.559 8.611 1.00100.00 H new ATOM 0 HE21 GLN A 71 26.125 13.090 6.171 1.00100.00 H new ATOM 0 HE22 GLN A 71 25.663 14.345 5.016 1.00100.00 H new