USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 486 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 1 MET N :NH3+ 141:sc= 1.06 (180deg=-0.829) USER MOD Set 1.2: A 57 TYR OH : rot -177:sc= -1.44 USER MOD Set 2.1: A 53 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Set 2.2: A 55 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 MET CE :methyl -113:sc= -1.43 (180deg=-4.27!) USER MOD Single : A 2 TYR OH : rot -130:sc= 1.25 USER MOD Single : A 3 LYS NZ :NH3+ -142:sc= -1.06 (180deg=-2.74!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HE2:sc= -2.34 K(o=-2.3,f=-3.4) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -1.52 K(o=-1.5,f=-0.49) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot -26:sc= 1.22 USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 31 LYS NZ :NH3+ -166:sc= -0.0316 (180deg=-0.271) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -101:sc= 1.12 USER MOD Single : A 51 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0107) USER MOD Single : A 52 TYR OH : rot 171:sc= -0.409! USER MOD Single : A 59 GLN : amide:sc= -0.0767 X(o=-0.077,f=-0.53) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.653 7.569 1.401 1.00 0.00 N ATOM 2 CA MET A 1 -4.292 7.732 -0.032 1.00 0.00 C ATOM 3 C MET A 1 -5.038 6.728 -0.906 1.00 0.00 C ATOM 4 O MET A 1 -5.703 5.822 -0.403 1.00 0.00 O ATOM 5 CB MET A 1 -2.780 7.545 -0.183 1.00 0.00 C ATOM 6 CG MET A 1 -2.223 6.372 0.606 1.00 0.00 C ATOM 7 SD MET A 1 -1.857 6.798 2.319 1.00 0.00 S ATOM 8 CE MET A 1 -0.235 6.065 2.515 1.00 0.00 C ATOM 0 H1 MET A 1 -3.805 7.697 1.989 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.366 8.279 1.662 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.041 6.616 1.555 1.00 0.00 H new ATOM 0 HA MET A 1 -4.579 8.731 -0.360 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.545 7.405 -1.238 1.00 0.00 H new ATOM 0 HB3 MET A 1 -2.277 8.457 0.137 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.940 5.552 0.585 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.314 6.013 0.123 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.293 5.237 3.221 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.117 5.696 1.551 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.460 6.815 2.892 1.00 0.00 H new ATOM 20 N TYR A 2 -4.923 6.899 -2.219 1.00 0.00 N ATOM 21 CA TYR A 2 -5.590 6.013 -3.167 1.00 0.00 C ATOM 22 C TYR A 2 -4.858 4.678 -3.277 1.00 0.00 C ATOM 23 O TYR A 2 -3.638 4.610 -3.126 1.00 0.00 O ATOM 24 CB TYR A 2 -5.680 6.675 -4.543 1.00 0.00 C ATOM 25 CG TYR A 2 -7.011 7.349 -4.800 1.00 0.00 C ATOM 26 CD1 TYR A 2 -7.626 8.112 -3.816 1.00 0.00 C ATOM 27 CD2 TYR A 2 -7.653 7.219 -6.026 1.00 0.00 C ATOM 28 CE1 TYR A 2 -8.842 8.726 -4.044 1.00 0.00 C ATOM 29 CE2 TYR A 2 -8.868 7.831 -6.263 1.00 0.00 C ATOM 30 CZ TYR A 2 -9.459 8.584 -5.269 1.00 0.00 C ATOM 31 OH TYR A 2 -10.670 9.194 -5.502 1.00 0.00 O ATOM 0 H TYR A 2 -4.374 7.643 -2.651 1.00 0.00 H new ATOM 0 HA TYR A 2 -6.598 5.823 -2.798 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -4.883 7.413 -4.636 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -5.508 5.922 -5.312 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -7.145 8.227 -2.856 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -7.194 6.630 -6.806 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.307 9.314 -3.267 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.353 7.721 -7.222 1.00 0.00 H new ATOM 0 HH TYR A 2 -11.297 8.542 -5.880 1.00 0.00 H new ATOM 41 N LYS A 3 -5.616 3.619 -3.539 1.00 0.00 N ATOM 42 CA LYS A 3 -5.052 2.281 -3.670 1.00 0.00 C ATOM 43 C LYS A 3 -4.229 2.154 -4.946 1.00 0.00 C ATOM 44 O LYS A 3 -3.243 1.417 -4.992 1.00 0.00 O ATOM 45 CB LYS A 3 -6.171 1.239 -3.667 1.00 0.00 C ATOM 46 CG LYS A 3 -5.668 -0.194 -3.652 1.00 0.00 C ATOM 47 CD LYS A 3 -6.549 -1.103 -4.491 1.00 0.00 C ATOM 48 CE LYS A 3 -6.310 -0.895 -5.977 1.00 0.00 C ATOM 49 NZ LYS A 3 -7.195 0.162 -6.541 1.00 0.00 N ATOM 0 H LYS A 3 -6.627 3.662 -3.665 1.00 0.00 H new ATOM 0 HA LYS A 3 -4.392 2.107 -2.820 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.805 1.402 -2.795 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -6.796 1.387 -4.548 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -4.646 -0.226 -4.030 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -5.639 -0.560 -2.626 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.351 -2.143 -4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -7.597 -0.911 -4.260 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.268 -0.622 -6.142 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -6.481 -1.832 -6.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -7.503 -0.116 -7.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -8.027 0.281 -5.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -6.673 1.060 -6.594 1.00 0.00 H new ATOM 63 N LYS A 4 -4.643 2.874 -5.985 1.00 0.00 N ATOM 64 CA LYS A 4 -3.948 2.840 -7.266 1.00 0.00 C ATOM 65 C LYS A 4 -2.493 3.281 -7.125 1.00 0.00 C ATOM 66 O LYS A 4 -1.664 2.985 -7.983 1.00 0.00 O ATOM 67 CB LYS A 4 -4.666 3.733 -8.280 1.00 0.00 C ATOM 68 CG LYS A 4 -4.248 3.479 -9.718 1.00 0.00 C ATOM 69 CD LYS A 4 -5.117 4.252 -10.697 1.00 0.00 C ATOM 70 CE LYS A 4 -4.433 5.525 -11.165 1.00 0.00 C ATOM 71 NZ LYS A 4 -3.397 5.251 -12.199 1.00 0.00 N ATOM 0 H LYS A 4 -5.457 3.488 -5.964 1.00 0.00 H new ATOM 0 HA LYS A 4 -3.956 1.809 -7.621 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -5.741 3.578 -8.190 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -4.472 4.777 -8.033 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.205 3.766 -9.851 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -4.315 2.413 -9.934 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.345 3.623 -11.558 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.067 4.501 -10.224 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -5.178 6.210 -11.570 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -3.972 6.024 -10.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.954 6.145 -12.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.672 4.618 -11.805 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.841 4.798 -13.023 1.00 0.00 H new ATOM 85 N ASP A 5 -2.188 3.994 -6.042 1.00 0.00 N ATOM 86 CA ASP A 5 -0.831 4.475 -5.803 1.00 0.00 C ATOM 87 C ASP A 5 0.024 3.406 -5.126 1.00 0.00 C ATOM 88 O ASP A 5 1.149 3.139 -5.550 1.00 0.00 O ATOM 89 CB ASP A 5 -0.862 5.742 -4.944 1.00 0.00 C ATOM 90 CG ASP A 5 -0.653 7.000 -5.764 1.00 0.00 C ATOM 91 OD1 ASP A 5 -1.245 7.100 -6.859 1.00 0.00 O ATOM 92 OD2 ASP A 5 0.103 7.885 -5.311 1.00 0.00 O ATOM 0 H ASP A 5 -2.861 4.250 -5.319 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.383 4.707 -6.769 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -1.819 5.804 -4.426 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -0.089 5.678 -4.178 1.00 0.00 H new ATOM 97 N VAL A 6 -0.512 2.799 -4.070 1.00 0.00 N ATOM 98 CA VAL A 6 0.201 1.769 -3.336 1.00 0.00 C ATOM 99 C VAL A 6 0.676 0.657 -4.267 1.00 0.00 C ATOM 100 O VAL A 6 1.816 0.204 -4.178 1.00 0.00 O ATOM 101 CB VAL A 6 -0.689 1.156 -2.238 1.00 0.00 C ATOM 102 CG1 VAL A 6 0.165 0.432 -1.224 1.00 0.00 C ATOM 103 CG2 VAL A 6 -1.533 2.222 -1.554 1.00 0.00 C ATOM 0 H VAL A 6 -1.442 3.007 -3.706 1.00 0.00 H new ATOM 0 HA VAL A 6 1.066 2.246 -2.876 1.00 0.00 H new ATOM 0 HB VAL A 6 -1.367 0.443 -2.708 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.473 0.002 -0.452 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.722 -0.363 -1.719 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.863 1.134 -0.768 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.150 1.759 -0.784 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.880 2.965 -1.097 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.174 2.706 -2.290 1.00 0.00 H new ATOM 113 N ILE A 7 -0.208 0.226 -5.159 1.00 0.00 N ATOM 114 CA ILE A 7 0.116 -0.829 -6.110 1.00 0.00 C ATOM 115 C ILE A 7 1.112 -0.335 -7.156 1.00 0.00 C ATOM 116 O ILE A 7 1.950 -1.096 -7.639 1.00 0.00 O ATOM 117 CB ILE A 7 -1.154 -1.348 -6.818 1.00 0.00 C ATOM 118 CG1 ILE A 7 -2.108 -1.977 -5.801 1.00 0.00 C ATOM 119 CG2 ILE A 7 -0.794 -2.352 -7.904 1.00 0.00 C ATOM 120 CD1 ILE A 7 -3.454 -2.347 -6.384 1.00 0.00 C ATOM 0 H ILE A 7 -1.156 0.592 -5.243 1.00 0.00 H new ATOM 0 HA ILE A 7 0.567 -1.646 -5.546 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.655 -0.503 -7.290 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.644 -2.871 -5.384 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.257 -1.281 -4.976 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.704 -2.705 -8.390 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -0.150 -1.874 -8.642 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -0.270 -3.197 -7.459 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -4.079 -2.787 -5.607 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -3.939 -1.453 -6.776 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -3.316 -3.068 -7.190 1.00 0.00 H new ATOM 132 N ASP A 8 1.016 0.945 -7.496 1.00 0.00 N ATOM 133 CA ASP A 8 1.909 1.547 -8.477 1.00 0.00 C ATOM 134 C ASP A 8 3.270 1.833 -7.858 1.00 0.00 C ATOM 135 O ASP A 8 4.283 1.892 -8.557 1.00 0.00 O ATOM 136 CB ASP A 8 1.300 2.840 -9.025 1.00 0.00 C ATOM 137 CG ASP A 8 0.766 2.676 -10.436 1.00 0.00 C ATOM 138 OD1 ASP A 8 1.550 2.281 -11.324 1.00 0.00 O ATOM 139 OD2 ASP A 8 -0.434 2.942 -10.651 1.00 0.00 O ATOM 0 H ASP A 8 0.326 1.587 -7.105 1.00 0.00 H new ATOM 0 HA ASP A 8 2.042 0.843 -9.298 1.00 0.00 H new ATOM 0 HB2 ASP A 8 0.492 3.164 -8.369 1.00 0.00 H new ATOM 0 HB3 ASP A 8 2.054 3.627 -9.014 1.00 0.00 H new ATOM 144 N HIS A 9 3.288 2.008 -6.541 1.00 0.00 N ATOM 145 CA HIS A 9 4.523 2.285 -5.825 1.00 0.00 C ATOM 146 C HIS A 9 5.263 0.989 -5.504 1.00 0.00 C ATOM 147 O HIS A 9 6.487 0.979 -5.373 1.00 0.00 O ATOM 148 CB HIS A 9 4.223 3.062 -4.538 1.00 0.00 C ATOM 149 CG HIS A 9 5.391 3.170 -3.605 1.00 0.00 C ATOM 150 ND1 HIS A 9 6.674 3.449 -4.030 1.00 0.00 N ATOM 151 CD2 HIS A 9 5.463 3.032 -2.260 1.00 0.00 C ATOM 152 CE1 HIS A 9 7.483 3.476 -2.985 1.00 0.00 C ATOM 153 NE2 HIS A 9 6.773 3.227 -1.900 1.00 0.00 N ATOM 0 H HIS A 9 2.459 1.962 -5.949 1.00 0.00 H new ATOM 0 HA HIS A 9 5.164 2.894 -6.463 1.00 0.00 H new ATOM 0 HB2 HIS A 9 3.887 4.065 -4.801 1.00 0.00 H new ATOM 0 HB3 HIS A 9 3.398 2.576 -4.016 1.00 0.00 H new ATOM 0 HD1 HIS A 9 6.954 3.609 -4.998 1.00 0.00 H new ATOM 0 HD2 HIS A 9 4.642 2.810 -1.594 1.00 0.00 H new ATOM 0 HE1 HIS A 9 8.545 3.669 -3.014 1.00 0.00 H new ATOM 162 N PHE A 10 4.512 -0.101 -5.376 1.00 0.00 N ATOM 163 CA PHE A 10 5.101 -1.399 -5.070 1.00 0.00 C ATOM 164 C PHE A 10 5.432 -2.164 -6.348 1.00 0.00 C ATOM 165 O PHE A 10 6.545 -2.665 -6.513 1.00 0.00 O ATOM 166 CB PHE A 10 4.149 -2.224 -4.204 1.00 0.00 C ATOM 167 CG PHE A 10 4.174 -1.837 -2.754 1.00 0.00 C ATOM 168 CD1 PHE A 10 4.060 -0.509 -2.378 1.00 0.00 C ATOM 169 CD2 PHE A 10 4.310 -2.801 -1.767 1.00 0.00 C ATOM 170 CE1 PHE A 10 4.081 -0.149 -1.044 1.00 0.00 C ATOM 171 CE2 PHE A 10 4.332 -2.446 -0.432 1.00 0.00 C ATOM 172 CZ PHE A 10 4.217 -1.119 -0.070 1.00 0.00 C ATOM 0 H PHE A 10 3.497 -0.111 -5.479 1.00 0.00 H new ATOM 0 HA PHE A 10 6.026 -1.227 -4.520 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.134 -2.112 -4.585 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.409 -3.279 -4.295 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.954 0.253 -3.135 1.00 0.00 H new ATOM 0 HD2 PHE A 10 4.400 -3.841 -2.045 1.00 0.00 H new ATOM 0 HE1 PHE A 10 3.991 0.890 -0.763 1.00 0.00 H new ATOM 0 HE2 PHE A 10 4.439 -3.206 0.328 1.00 0.00 H new ATOM 0 HZ PHE A 10 4.233 -0.840 0.973 1.00 0.00 H new ATOM 182 N GLY A 11 4.459 -2.249 -7.249 1.00 0.00 N ATOM 183 CA GLY A 11 4.664 -2.955 -8.500 1.00 0.00 C ATOM 184 C GLY A 11 3.686 -4.097 -8.688 1.00 0.00 C ATOM 185 O GLY A 11 3.340 -4.449 -9.816 1.00 0.00 O ATOM 0 H GLY A 11 3.531 -1.841 -7.135 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.564 -2.255 -9.329 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.682 -3.343 -8.532 1.00 0.00 H new ATOM 189 N THR A 12 3.237 -4.677 -7.579 1.00 0.00 N ATOM 190 CA THR A 12 2.291 -5.786 -7.625 1.00 0.00 C ATOM 191 C THR A 12 1.439 -5.827 -6.359 1.00 0.00 C ATOM 192 O THR A 12 1.605 -5.001 -5.461 1.00 0.00 O ATOM 193 CB THR A 12 3.035 -7.112 -7.796 1.00 0.00 C ATOM 194 OG1 THR A 12 4.328 -7.039 -7.220 1.00 0.00 O ATOM 195 CG2 THR A 12 3.200 -7.522 -9.244 1.00 0.00 C ATOM 0 H THR A 12 3.513 -4.397 -6.638 1.00 0.00 H new ATOM 0 HA THR A 12 1.632 -5.634 -8.480 1.00 0.00 H new ATOM 0 HB THR A 12 2.419 -7.857 -7.292 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.787 -7.897 -7.338 1.00 0.00 H new ATOM 0 HG21 THR A 12 3.735 -8.470 -9.295 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.218 -7.634 -9.704 1.00 0.00 H new ATOM 0 HG23 THR A 12 3.765 -6.757 -9.777 1.00 0.00 H new ATOM 203 N GLN A 13 0.525 -6.790 -6.296 1.00 0.00 N ATOM 204 CA GLN A 13 -0.353 -6.937 -5.141 1.00 0.00 C ATOM 205 C GLN A 13 0.330 -7.737 -4.037 1.00 0.00 C ATOM 206 O GLN A 13 0.267 -7.371 -2.863 1.00 0.00 O ATOM 207 CB GLN A 13 -1.658 -7.619 -5.551 1.00 0.00 C ATOM 208 CG GLN A 13 -2.516 -6.782 -6.484 1.00 0.00 C ATOM 209 CD GLN A 13 -3.591 -7.598 -7.176 1.00 0.00 C ATOM 210 OE1 GLN A 13 -3.852 -7.420 -8.366 1.00 0.00 O ATOM 211 NE2 GLN A 13 -4.223 -8.497 -6.431 1.00 0.00 N ATOM 0 H GLN A 13 0.373 -7.480 -7.031 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.577 -5.942 -4.756 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.426 -8.566 -6.037 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.233 -7.853 -4.655 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.984 -5.977 -5.917 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.880 -6.314 -7.235 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.974 -8.611 -5.448 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.957 -9.074 -6.841 1.00 0.00 H new ATOM 220 N ARG A 14 0.980 -8.832 -4.420 1.00 0.00 N ATOM 221 CA ARG A 14 1.673 -9.685 -3.462 1.00 0.00 C ATOM 222 C ARG A 14 2.747 -8.902 -2.712 1.00 0.00 C ATOM 223 O ARG A 14 3.047 -9.192 -1.554 1.00 0.00 O ATOM 224 CB ARG A 14 2.302 -10.881 -4.177 1.00 0.00 C ATOM 225 CG ARG A 14 2.953 -11.882 -3.235 1.00 0.00 C ATOM 226 CD ARG A 14 3.893 -12.817 -3.976 1.00 0.00 C ATOM 227 NE ARG A 14 3.344 -14.168 -4.093 1.00 0.00 N ATOM 228 CZ ARG A 14 3.788 -15.075 -4.959 1.00 0.00 C ATOM 229 NH1 ARG A 14 4.784 -14.783 -5.787 1.00 0.00 N ATOM 230 NH2 ARG A 14 3.235 -16.280 -4.999 1.00 0.00 N ATOM 0 H ARG A 14 1.041 -9.149 -5.388 1.00 0.00 H new ATOM 0 HA ARG A 14 0.942 -10.046 -2.738 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.534 -11.390 -4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.050 -10.519 -4.882 1.00 0.00 H new ATOM 0 HG2 ARG A 14 3.505 -11.349 -2.461 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.181 -12.465 -2.732 1.00 0.00 H new ATOM 0 HD2 ARG A 14 4.090 -12.419 -4.971 1.00 0.00 H new ATOM 0 HD3 ARG A 14 4.849 -12.858 -3.454 1.00 0.00 H new ATOM 0 HE ARG A 14 2.576 -14.430 -3.475 1.00 0.00 H new ATOM 0 HH11 ARG A 14 5.214 -13.858 -5.762 1.00 0.00 H new ATOM 0 HH12 ARG A 14 5.119 -15.483 -6.448 1.00 0.00 H new ATOM 0 HH21 ARG A 14 2.469 -16.511 -4.366 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.575 -16.976 -5.663 1.00 0.00 H new ATOM 244 N ALA A 15 3.324 -7.908 -3.381 1.00 0.00 N ATOM 245 CA ALA A 15 4.364 -7.082 -2.778 1.00 0.00 C ATOM 246 C ALA A 15 3.806 -6.251 -1.628 1.00 0.00 C ATOM 247 O ALA A 15 4.489 -6.016 -0.630 1.00 0.00 O ATOM 248 CB ALA A 15 4.995 -6.180 -3.828 1.00 0.00 C ATOM 0 H ALA A 15 3.089 -7.655 -4.341 1.00 0.00 H new ATOM 0 HA ALA A 15 5.131 -7.743 -2.374 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.770 -5.569 -3.365 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.437 -6.791 -4.615 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.231 -5.533 -4.258 1.00 0.00 H new ATOM 254 N VAL A 16 2.561 -5.809 -1.774 1.00 0.00 N ATOM 255 CA VAL A 16 1.910 -5.005 -0.746 1.00 0.00 C ATOM 256 C VAL A 16 1.334 -5.890 0.354 1.00 0.00 C ATOM 257 O VAL A 16 1.340 -5.522 1.528 1.00 0.00 O ATOM 258 CB VAL A 16 0.777 -4.116 -1.321 1.00 0.00 C ATOM 259 CG1 VAL A 16 0.970 -2.674 -0.891 1.00 0.00 C ATOM 260 CG2 VAL A 16 0.704 -4.208 -2.840 1.00 0.00 C ATOM 0 H VAL A 16 1.983 -5.994 -2.594 1.00 0.00 H new ATOM 0 HA VAL A 16 2.681 -4.355 -0.333 1.00 0.00 H new ATOM 0 HB VAL A 16 -0.167 -4.485 -0.921 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.168 -2.061 -1.302 1.00 0.00 H new ATOM 0 HG12 VAL A 16 0.952 -2.613 0.197 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.929 -2.310 -1.259 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.102 -3.571 -3.205 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.650 -3.879 -3.270 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.512 -5.240 -3.133 1.00 0.00 H new ATOM 270 N ALA A 17 0.834 -7.057 -0.036 1.00 0.00 N ATOM 271 CA ALA A 17 0.252 -7.996 0.916 1.00 0.00 C ATOM 272 C ALA A 17 1.317 -8.578 1.840 1.00 0.00 C ATOM 273 O ALA A 17 1.027 -8.963 2.972 1.00 0.00 O ATOM 274 CB ALA A 17 -0.475 -9.111 0.178 1.00 0.00 C ATOM 0 H ALA A 17 0.820 -7.376 -1.005 1.00 0.00 H new ATOM 0 HA ALA A 17 -0.465 -7.452 1.531 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -0.905 -9.805 0.900 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -1.270 -8.684 -0.433 1.00 0.00 H new ATOM 0 HB3 ALA A 17 0.229 -9.643 -0.462 1.00 0.00 H new ATOM 280 N LYS A 18 2.552 -8.639 1.351 1.00 0.00 N ATOM 281 CA LYS A 18 3.658 -9.177 2.136 1.00 0.00 C ATOM 282 C LYS A 18 4.271 -8.099 3.023 1.00 0.00 C ATOM 283 O LYS A 18 4.775 -8.386 4.108 1.00 0.00 O ATOM 284 CB LYS A 18 4.728 -9.764 1.214 1.00 0.00 C ATOM 285 CG LYS A 18 4.517 -11.236 0.896 1.00 0.00 C ATOM 286 CD LYS A 18 5.198 -12.130 1.921 1.00 0.00 C ATOM 287 CE LYS A 18 4.203 -12.680 2.930 1.00 0.00 C ATOM 288 NZ LYS A 18 3.512 -13.898 2.423 1.00 0.00 N ATOM 0 H LYS A 18 2.812 -8.323 0.417 1.00 0.00 H new ATOM 0 HA LYS A 18 3.265 -9.968 2.775 1.00 0.00 H new ATOM 0 HB2 LYS A 18 4.743 -9.198 0.282 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.706 -9.638 1.679 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.449 -11.455 0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.909 -11.455 -0.097 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.695 -12.956 1.412 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.971 -11.565 2.442 1.00 0.00 H new ATOM 0 HE2 LYS A 18 4.722 -12.917 3.859 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.463 -11.914 3.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.842 -14.241 3.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.996 -13.666 1.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.215 -14.638 2.223 1.00 0.00 H new ATOM 302 N ALA A 19 4.225 -6.855 2.554 1.00 0.00 N ATOM 303 CA ALA A 19 4.776 -5.735 3.305 1.00 0.00 C ATOM 304 C ALA A 19 3.958 -5.460 4.564 1.00 0.00 C ATOM 305 O ALA A 19 4.509 -5.334 5.658 1.00 0.00 O ATOM 306 CB ALA A 19 4.834 -4.492 2.430 1.00 0.00 C ATOM 0 H ALA A 19 3.812 -6.599 1.657 1.00 0.00 H new ATOM 0 HA ALA A 19 5.788 -5.999 3.612 1.00 0.00 H new ATOM 0 HB1 ALA A 19 5.248 -3.662 3.003 1.00 0.00 H new ATOM 0 HB2 ALA A 19 5.467 -4.686 1.564 1.00 0.00 H new ATOM 0 HB3 ALA A 19 3.829 -4.236 2.095 1.00 0.00 H new ATOM 312 N LEU A 20 2.643 -5.367 4.401 1.00 0.00 N ATOM 313 CA LEU A 20 1.751 -5.107 5.526 1.00 0.00 C ATOM 314 C LEU A 20 1.488 -6.383 6.317 1.00 0.00 C ATOM 315 O LEU A 20 1.324 -6.347 7.537 1.00 0.00 O ATOM 316 CB LEU A 20 0.428 -4.518 5.030 1.00 0.00 C ATOM 317 CG LEU A 20 0.566 -3.361 4.041 1.00 0.00 C ATOM 318 CD1 LEU A 20 -0.781 -3.028 3.419 1.00 0.00 C ATOM 319 CD2 LEU A 20 1.154 -2.139 4.729 1.00 0.00 C ATOM 0 H LEU A 20 2.171 -5.468 3.502 1.00 0.00 H new ATOM 0 HA LEU A 20 2.237 -4.387 6.184 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.152 -5.312 4.559 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.145 -4.174 5.891 1.00 0.00 H new ATOM 0 HG LEU A 20 1.245 -3.667 3.245 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -0.664 -2.202 2.718 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.164 -3.901 2.891 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.483 -2.742 4.202 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.245 -1.325 4.010 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.500 -1.831 5.545 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.139 -2.384 5.126 1.00 0.00 H new ATOM 331 N GLY A 21 1.450 -7.511 5.616 1.00 0.00 N ATOM 332 CA GLY A 21 1.206 -8.784 6.270 1.00 0.00 C ATOM 333 C GLY A 21 -0.187 -9.319 6.005 1.00 0.00 C ATOM 334 O GLY A 21 -0.738 -10.062 6.814 1.00 0.00 O ATOM 0 H GLY A 21 1.584 -7.567 4.606 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.942 -9.511 5.927 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.349 -8.669 7.345 1.00 0.00 H new ATOM 338 N ILE A 22 -0.757 -8.939 4.865 1.00 0.00 N ATOM 339 CA ILE A 22 -2.094 -9.387 4.495 1.00 0.00 C ATOM 340 C ILE A 22 -2.046 -10.316 3.287 1.00 0.00 C ATOM 341 O ILE A 22 -0.975 -10.599 2.751 1.00 0.00 O ATOM 342 CB ILE A 22 -3.019 -8.198 4.176 1.00 0.00 C ATOM 343 CG1 ILE A 22 -2.412 -7.332 3.069 1.00 0.00 C ATOM 344 CG2 ILE A 22 -3.269 -7.371 5.428 1.00 0.00 C ATOM 345 CD1 ILE A 22 -3.263 -6.135 2.702 1.00 0.00 C ATOM 0 H ILE A 22 -0.314 -8.323 4.183 1.00 0.00 H new ATOM 0 HA ILE A 22 -2.494 -9.928 5.353 1.00 0.00 H new ATOM 0 HB ILE A 22 -3.975 -8.585 3.823 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.429 -6.985 3.388 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -2.260 -7.946 2.181 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.924 -6.534 5.186 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.741 -7.994 6.187 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -2.321 -6.991 5.808 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -2.771 -5.567 1.912 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.238 -6.475 2.352 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -3.394 -5.499 3.578 1.00 0.00 H new ATOM 357 N SER A 23 -3.214 -10.785 2.863 1.00 0.00 N ATOM 358 CA SER A 23 -3.306 -11.682 1.717 1.00 0.00 C ATOM 359 C SER A 23 -3.450 -10.894 0.420 1.00 0.00 C ATOM 360 O SER A 23 -3.810 -9.718 0.433 1.00 0.00 O ATOM 361 CB SER A 23 -4.493 -12.634 1.884 1.00 0.00 C ATOM 362 OG SER A 23 -4.222 -13.894 1.293 1.00 0.00 O ATOM 0 H SER A 23 -4.110 -10.559 3.295 1.00 0.00 H new ATOM 0 HA SER A 23 -2.386 -12.264 1.667 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.712 -12.765 2.944 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.381 -12.197 1.427 1.00 0.00 H new ATOM 0 HG SER A 23 -4.994 -14.485 1.414 1.00 0.00 H new ATOM 368 N ASP A 24 -3.164 -11.551 -0.700 1.00 0.00 N ATOM 369 CA ASP A 24 -3.260 -10.912 -2.008 1.00 0.00 C ATOM 370 C ASP A 24 -4.676 -10.406 -2.266 1.00 0.00 C ATOM 371 O ASP A 24 -4.872 -9.404 -2.953 1.00 0.00 O ATOM 372 CB ASP A 24 -2.849 -11.892 -3.108 1.00 0.00 C ATOM 373 CG ASP A 24 -1.344 -11.995 -3.260 1.00 0.00 C ATOM 374 OD1 ASP A 24 -0.633 -11.819 -2.248 1.00 0.00 O ATOM 375 OD2 ASP A 24 -0.878 -12.250 -4.389 1.00 0.00 O ATOM 0 H ASP A 24 -2.864 -12.525 -0.728 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.582 -10.059 -2.017 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -3.257 -12.878 -2.883 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.286 -11.575 -4.055 1.00 0.00 H new ATOM 380 N ALA A 25 -5.659 -11.105 -1.709 1.00 0.00 N ATOM 381 CA ALA A 25 -7.058 -10.729 -1.879 1.00 0.00 C ATOM 382 C ALA A 25 -7.349 -9.386 -1.215 1.00 0.00 C ATOM 383 O ALA A 25 -8.065 -8.552 -1.769 1.00 0.00 O ATOM 384 CB ALA A 25 -7.967 -11.811 -1.316 1.00 0.00 C ATOM 0 H ALA A 25 -5.513 -11.936 -1.135 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.256 -10.626 -2.946 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.008 -11.517 -1.450 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -7.784 -12.749 -1.841 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -7.761 -11.943 -0.254 1.00 0.00 H new ATOM 390 N ALA A 26 -6.791 -9.186 -0.025 1.00 0.00 N ATOM 391 CA ALA A 26 -6.992 -7.946 0.715 1.00 0.00 C ATOM 392 C ALA A 26 -6.553 -6.738 -0.107 1.00 0.00 C ATOM 393 O ALA A 26 -7.256 -5.729 -0.171 1.00 0.00 O ATOM 394 CB ALA A 26 -6.237 -7.989 2.035 1.00 0.00 C ATOM 0 H ALA A 26 -6.196 -9.867 0.447 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.058 -7.845 0.921 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -6.397 -7.056 2.576 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.600 -8.823 2.635 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -5.172 -8.118 1.841 1.00 0.00 H new ATOM 400 N VAL A 27 -5.388 -6.849 -0.736 1.00 0.00 N ATOM 401 CA VAL A 27 -4.856 -5.768 -1.557 1.00 0.00 C ATOM 402 C VAL A 27 -5.772 -5.483 -2.743 1.00 0.00 C ATOM 403 O VAL A 27 -6.020 -4.326 -3.086 1.00 0.00 O ATOM 404 CB VAL A 27 -3.444 -6.100 -2.078 1.00 0.00 C ATOM 405 CG1 VAL A 27 -2.881 -4.941 -2.884 1.00 0.00 C ATOM 406 CG2 VAL A 27 -2.521 -6.453 -0.922 1.00 0.00 C ATOM 0 H VAL A 27 -4.794 -7.677 -0.693 1.00 0.00 H new ATOM 0 HA VAL A 27 -4.799 -4.884 -0.922 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.515 -6.965 -2.737 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.884 -5.197 -3.242 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -3.531 -4.740 -3.735 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.823 -4.054 -2.254 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.528 -6.685 -1.307 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.456 -5.608 -0.237 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.916 -7.320 -0.392 1.00 0.00 H new ATOM 416 N SER A 28 -6.270 -6.544 -3.367 1.00 0.00 N ATOM 417 CA SER A 28 -7.158 -6.406 -4.515 1.00 0.00 C ATOM 418 C SER A 28 -8.531 -5.899 -4.086 1.00 0.00 C ATOM 419 O SER A 28 -9.208 -5.199 -4.839 1.00 0.00 O ATOM 420 CB SER A 28 -7.301 -7.748 -5.238 1.00 0.00 C ATOM 421 OG SER A 28 -8.052 -8.667 -4.466 1.00 0.00 O ATOM 0 H SER A 28 -6.074 -7.508 -3.098 1.00 0.00 H new ATOM 0 HA SER A 28 -6.719 -5.677 -5.196 1.00 0.00 H new ATOM 0 HB2 SER A 28 -7.787 -7.595 -6.201 1.00 0.00 H new ATOM 0 HB3 SER A 28 -6.313 -8.162 -5.442 1.00 0.00 H new ATOM 0 HG SER A 28 -7.970 -8.440 -3.516 1.00 0.00 H new ATOM 427 N GLN A 29 -8.934 -6.256 -2.870 1.00 0.00 N ATOM 428 CA GLN A 29 -10.220 -5.836 -2.340 1.00 0.00 C ATOM 429 C GLN A 29 -10.200 -4.366 -1.916 1.00 0.00 C ATOM 430 O GLN A 29 -11.240 -3.783 -1.628 1.00 0.00 O ATOM 431 CB GLN A 29 -10.620 -6.718 -1.153 1.00 0.00 C ATOM 432 CG GLN A 29 -11.890 -7.514 -1.390 1.00 0.00 C ATOM 433 CD GLN A 29 -11.630 -8.825 -2.105 1.00 0.00 C ATOM 434 OE1 GLN A 29 -11.260 -8.843 -3.278 1.00 0.00 O ATOM 435 NE2 GLN A 29 -11.840 -9.933 -1.402 1.00 0.00 N ATOM 0 H GLN A 29 -8.385 -6.836 -2.235 1.00 0.00 H new ATOM 0 HA GLN A 29 -10.957 -5.947 -3.135 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -9.805 -7.407 -0.932 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -10.754 -6.089 -0.273 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -12.372 -7.715 -0.433 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -12.586 -6.915 -1.978 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -12.147 -9.871 -0.431 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -11.694 -10.846 -1.833 1.00 0.00 H new ATOM 444 N TRP A 30 -9.015 -3.772 -1.881 1.00 0.00 N ATOM 445 CA TRP A 30 -8.872 -2.373 -1.491 1.00 0.00 C ATOM 446 C TRP A 30 -9.690 -1.470 -2.411 1.00 0.00 C ATOM 447 O TRP A 30 -9.598 -1.569 -3.635 1.00 0.00 O ATOM 448 CB TRP A 30 -7.399 -1.958 -1.527 1.00 0.00 C ATOM 449 CG TRP A 30 -6.623 -2.384 -0.316 1.00 0.00 C ATOM 450 CD1 TRP A 30 -7.129 -2.821 0.873 1.00 0.00 C ATOM 451 CD2 TRP A 30 -5.196 -2.411 -0.179 1.00 0.00 C ATOM 452 NE1 TRP A 30 -6.105 -3.118 1.744 1.00 0.00 N ATOM 453 CE2 TRP A 30 -4.910 -2.873 1.121 1.00 0.00 C ATOM 454 CE3 TRP A 30 -4.132 -2.089 -1.026 1.00 0.00 C ATOM 455 CZ2 TRP A 30 -3.606 -3.022 1.589 1.00 0.00 C ATOM 456 CZ3 TRP A 30 -2.840 -2.234 -0.560 1.00 0.00 C ATOM 457 CH2 TRP A 30 -2.585 -2.698 0.737 1.00 0.00 C ATOM 0 H TRP A 30 -8.138 -4.236 -2.118 1.00 0.00 H new ATOM 0 HA TRP A 30 -9.246 -2.264 -0.473 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -6.932 -2.384 -2.415 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -7.338 -0.874 -1.624 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -8.181 -2.920 1.098 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -6.218 -3.464 2.697 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -4.317 -1.733 -2.029 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.408 -3.380 2.588 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -2.012 -1.985 -1.207 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -1.563 -2.802 1.071 1.00 0.00 H new ATOM 468 N LYS A 31 -10.480 -0.590 -1.815 1.00 0.00 N ATOM 469 CA LYS A 31 -11.320 0.331 -2.583 1.00 0.00 C ATOM 470 C LYS A 31 -10.500 1.538 -3.043 1.00 0.00 C ATOM 471 O LYS A 31 -9.281 1.543 -2.946 1.00 0.00 O ATOM 472 CB LYS A 31 -12.510 0.789 -1.745 1.00 0.00 C ATOM 473 CG LYS A 31 -13.310 -0.358 -1.142 1.00 0.00 C ATOM 474 CD LYS A 31 -14.800 -0.123 -1.266 1.00 0.00 C ATOM 475 CE LYS A 31 -15.240 1.103 -0.483 1.00 0.00 C ATOM 476 NZ LYS A 31 -14.950 0.968 0.971 1.00 0.00 N ATOM 0 H LYS A 31 -10.561 -0.490 -0.803 1.00 0.00 H new ATOM 0 HA LYS A 31 -11.695 -0.192 -3.462 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -12.151 1.432 -0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -13.170 1.394 -2.367 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -13.045 -1.290 -1.642 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -13.045 -0.474 -0.091 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -15.063 0.002 -2.316 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -15.338 -0.999 -0.904 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -14.732 1.985 -0.874 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -16.309 1.261 -0.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -15.467 1.701 1.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -15.251 0.028 1.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -13.929 1.081 1.133 1.00 0.00 H new ATOM 490 N GLU A 32 -11.190 2.561 -3.543 1.00 0.00 N ATOM 491 CA GLU A 32 -10.530 3.775 -4.015 1.00 0.00 C ATOM 492 C GLU A 32 -9.523 4.275 -2.990 1.00 0.00 C ATOM 493 O GLU A 32 -8.446 4.752 -3.347 1.00 0.00 O ATOM 494 CB GLU A 32 -11.570 4.865 -4.308 1.00 0.00 C ATOM 495 CG GLU A 32 -11.560 5.337 -5.752 1.00 0.00 C ATOM 496 CD GLU A 32 -12.780 6.174 -6.097 1.00 0.00 C ATOM 497 OE1 GLU A 32 -13.870 5.592 -6.278 1.00 0.00 O ATOM 498 OE2 GLU A 32 -12.640 7.413 -6.186 1.00 0.00 O ATOM 0 H GLU A 32 -12.206 2.573 -3.632 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.996 3.538 -4.935 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -12.562 4.485 -4.065 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -11.386 5.717 -3.654 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -10.658 5.922 -5.934 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.517 4.472 -6.414 1.00 0.00 H new ATOM 505 N VAL A 33 -9.876 4.154 -1.715 1.00 0.00 N ATOM 506 CA VAL A 33 -9.001 4.583 -0.632 1.00 0.00 C ATOM 507 C VAL A 33 -8.619 3.401 0.251 1.00 0.00 C ATOM 508 O VAL A 33 -9.486 2.712 0.788 1.00 0.00 O ATOM 509 CB VAL A 33 -9.666 5.668 0.238 1.00 0.00 C ATOM 510 CG1 VAL A 33 -8.676 6.221 1.252 1.00 0.00 C ATOM 511 CG2 VAL A 33 -10.220 6.781 -0.635 1.00 0.00 C ATOM 0 H VAL A 33 -10.765 3.761 -1.406 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.106 5.003 -1.091 1.00 0.00 H new ATOM 0 HB VAL A 33 -10.494 5.215 0.783 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -9.164 6.986 1.857 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -8.328 5.415 1.898 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.826 6.660 0.729 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -10.686 7.539 -0.006 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -9.409 7.233 -1.207 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.962 6.371 -1.320 1.00 0.00 H new ATOM 521 N ILE A 34 -7.318 3.163 0.391 1.00 0.00 N ATOM 522 CA ILE A 34 -6.831 2.055 1.205 1.00 0.00 C ATOM 523 C ILE A 34 -7.370 2.132 2.632 1.00 0.00 C ATOM 524 O ILE A 34 -7.761 3.201 3.102 1.00 0.00 O ATOM 525 CB ILE A 34 -5.292 2.007 1.249 1.00 0.00 C ATOM 526 CG1 ILE A 34 -4.711 3.409 1.442 1.00 0.00 C ATOM 527 CG2 ILE A 34 -4.745 1.376 -0.022 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.237 3.405 1.780 1.00 0.00 C ATOM 0 H ILE A 34 -6.585 3.721 -0.047 1.00 0.00 H new ATOM 0 HA ILE A 34 -7.196 1.144 0.731 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.993 1.394 2.099 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.866 3.987 0.531 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.258 3.915 2.238 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.656 1.349 0.024 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.129 0.360 -0.118 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -5.057 1.965 -0.884 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.889 4.431 1.903 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.078 2.854 2.707 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.680 2.928 0.974 1.00 0.00 H new ATOM 540 N PRO A 35 -7.402 0.989 3.340 1.00 0.00 N ATOM 541 CA PRO A 35 -7.901 0.922 4.718 1.00 0.00 C ATOM 542 C PRO A 35 -7.298 1.997 5.617 1.00 0.00 C ATOM 543 O PRO A 35 -6.317 2.647 5.258 1.00 0.00 O ATOM 544 CB PRO A 35 -7.467 -0.468 5.180 1.00 0.00 C ATOM 545 CG PRO A 35 -7.409 -1.275 3.930 1.00 0.00 C ATOM 546 CD PRO A 35 -6.960 -0.330 2.849 1.00 0.00 C ATOM 0 HA PRO A 35 -8.977 1.090 4.768 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -6.498 -0.436 5.677 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -8.177 -0.889 5.892 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -6.713 -2.108 4.035 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -8.384 -1.702 3.695 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -5.880 -0.365 2.709 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -7.414 -0.574 1.889 1.00 0.00 H new ATOM 554 N GLU A 36 -7.899 2.177 6.789 1.00 0.00 N ATOM 555 CA GLU A 36 -7.436 3.171 7.750 1.00 0.00 C ATOM 556 C GLU A 36 -6.148 2.721 8.437 1.00 0.00 C ATOM 557 O GLU A 36 -5.274 3.537 8.732 1.00 0.00 O ATOM 558 CB GLU A 36 -8.526 3.431 8.795 1.00 0.00 C ATOM 559 CG GLU A 36 -8.104 4.383 9.904 1.00 0.00 C ATOM 560 CD GLU A 36 -7.532 3.659 11.107 1.00 0.00 C ATOM 561 OE1 GLU A 36 -8.167 2.691 11.575 1.00 0.00 O ATOM 562 OE2 GLU A 36 -6.448 4.059 11.582 1.00 0.00 O ATOM 0 H GLU A 36 -8.712 1.644 7.097 1.00 0.00 H new ATOM 0 HA GLU A 36 -7.224 4.093 7.210 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.405 3.838 8.295 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.824 2.481 9.239 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -7.361 5.080 9.517 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -8.964 4.975 10.216 1.00 0.00 H new ATOM 569 N LYS A 37 -6.040 1.423 8.699 1.00 0.00 N ATOM 570 CA LYS A 37 -4.860 0.873 9.363 1.00 0.00 C ATOM 571 C LYS A 37 -3.789 0.456 8.358 1.00 0.00 C ATOM 572 O LYS A 37 -2.619 0.314 8.714 1.00 0.00 O ATOM 573 CB LYS A 37 -5.251 -0.320 10.238 1.00 0.00 C ATOM 574 CG LYS A 37 -5.264 -0.005 11.724 1.00 0.00 C ATOM 575 CD LYS A 37 -4.815 -1.200 12.550 1.00 0.00 C ATOM 576 CE LYS A 37 -5.160 -1.021 14.020 1.00 0.00 C ATOM 577 NZ LYS A 37 -4.594 -2.111 14.860 1.00 0.00 N ATOM 0 H LYS A 37 -6.752 0.732 8.463 1.00 0.00 H new ATOM 0 HA LYS A 37 -4.440 1.659 9.991 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.240 -0.670 9.940 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.555 -1.138 10.055 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.609 0.843 11.923 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.269 0.291 12.026 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.290 -2.105 12.171 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.739 -1.335 12.441 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.780 -0.060 14.368 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.243 -0.997 14.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.852 -1.952 15.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.976 -3.026 14.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.558 -2.118 14.768 1.00 0.00 H new ATOM 591 N ASP A 38 -4.187 0.259 7.105 1.00 0.00 N ATOM 592 CA ASP A 38 -3.244 -0.142 6.069 1.00 0.00 C ATOM 593 C ASP A 38 -2.456 1.060 5.565 1.00 0.00 C ATOM 594 O ASP A 38 -1.248 0.977 5.343 1.00 0.00 O ATOM 595 CB ASP A 38 -3.979 -0.813 4.907 1.00 0.00 C ATOM 596 CG ASP A 38 -4.510 -2.187 5.272 1.00 0.00 C ATOM 597 OD1 ASP A 38 -4.725 -2.439 6.476 1.00 0.00 O ATOM 598 OD2 ASP A 38 -4.709 -3.009 4.354 1.00 0.00 O ATOM 0 H ASP A 38 -5.149 0.370 6.785 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.546 -0.858 6.503 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -4.807 -0.179 4.591 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -3.303 -0.902 4.057 1.00 0.00 H new ATOM 603 N ALA A 39 -3.148 2.180 5.392 1.00 0.00 N ATOM 604 CA ALA A 39 -2.514 3.404 4.922 1.00 0.00 C ATOM 605 C ALA A 39 -1.491 3.917 5.929 1.00 0.00 C ATOM 606 O ALA A 39 -0.559 4.635 5.568 1.00 0.00 O ATOM 607 CB ALA A 39 -3.565 4.469 4.650 1.00 0.00 C ATOM 0 H ALA A 39 -4.149 2.265 5.570 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.989 3.177 3.994 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -3.078 5.379 4.299 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.257 4.111 3.888 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.114 4.681 5.568 1.00 0.00 H new ATOM 613 N TYR A 40 -1.672 3.550 7.194 1.00 0.00 N ATOM 614 CA TYR A 40 -0.765 3.984 8.249 1.00 0.00 C ATOM 615 C TYR A 40 0.617 3.357 8.084 1.00 0.00 C ATOM 616 O TYR A 40 1.565 4.022 7.667 1.00 0.00 O ATOM 617 CB TYR A 40 -1.338 3.632 9.622 1.00 0.00 C ATOM 618 CG TYR A 40 -0.447 4.054 10.766 1.00 0.00 C ATOM 619 CD1 TYR A 40 -0.326 5.391 11.120 1.00 0.00 C ATOM 620 CD2 TYR A 40 0.280 3.115 11.486 1.00 0.00 C ATOM 621 CE1 TYR A 40 0.494 5.782 12.159 1.00 0.00 C ATOM 622 CE2 TYR A 40 1.102 3.499 12.529 1.00 0.00 C ATOM 623 CZ TYR A 40 1.206 4.833 12.862 1.00 0.00 C ATOM 624 OH TYR A 40 2.023 5.219 13.899 1.00 0.00 O ATOM 0 H TYR A 40 -2.437 2.955 7.512 1.00 0.00 H new ATOM 0 HA TYR A 40 -0.659 5.066 8.173 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -2.312 4.108 9.734 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -1.501 2.556 9.675 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -0.883 6.138 10.573 1.00 0.00 H new ATOM 0 HD2 TYR A 40 0.202 2.069 11.227 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.578 6.827 12.420 1.00 0.00 H new ATOM 0 HE2 TYR A 40 1.660 2.757 13.081 1.00 0.00 H new ATOM 0 HH TYR A 40 2.451 4.429 14.289 1.00 0.00 H new ATOM 634 N ARG A 41 0.729 2.075 8.423 1.00 0.00 N ATOM 635 CA ARG A 41 2.000 1.361 8.318 1.00 0.00 C ATOM 636 C ARG A 41 2.613 1.520 6.929 1.00 0.00 C ATOM 637 O ARG A 41 3.830 1.419 6.763 1.00 0.00 O ATOM 638 CB ARG A 41 1.808 -0.122 8.639 1.00 0.00 C ATOM 639 CG ARG A 41 0.688 -0.780 7.850 1.00 0.00 C ATOM 640 CD ARG A 41 0.498 -2.230 8.265 1.00 0.00 C ATOM 641 NE ARG A 41 -0.847 -2.715 7.967 1.00 0.00 N ATOM 642 CZ ARG A 41 -1.394 -3.786 8.539 1.00 0.00 C ATOM 643 NH1 ARG A 41 -0.713 -4.488 9.437 1.00 0.00 N ATOM 644 NH2 ARG A 41 -2.624 -4.157 8.210 1.00 0.00 N ATOM 0 H ARG A 41 -0.044 1.509 8.773 1.00 0.00 H new ATOM 0 HA ARG A 41 2.686 1.797 9.044 1.00 0.00 H new ATOM 0 HB2 ARG A 41 2.740 -0.651 8.439 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.602 -0.230 9.704 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.240 -0.230 8.005 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.913 -0.731 6.785 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.230 -2.853 7.750 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.690 -2.329 9.333 1.00 0.00 H new ATOM 0 HE ARG A 41 -1.400 -2.203 7.280 1.00 0.00 H new ATOM 0 HH11 ARG A 41 0.234 -4.208 9.692 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -1.137 -5.307 9.872 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -3.150 -3.622 7.519 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -3.044 -4.977 8.648 1.00 0.00 H new ATOM 658 N LEU A 42 1.768 1.773 5.933 1.00 0.00 N ATOM 659 CA LEU A 42 2.235 1.947 4.562 1.00 0.00 C ATOM 660 C LEU A 42 3.253 3.082 4.474 1.00 0.00 C ATOM 661 O LEU A 42 4.222 3.001 3.722 1.00 0.00 O ATOM 662 CB LEU A 42 1.054 2.228 3.631 1.00 0.00 C ATOM 663 CG LEU A 42 0.476 0.995 2.933 1.00 0.00 C ATOM 664 CD1 LEU A 42 -0.802 1.352 2.191 1.00 0.00 C ATOM 665 CD2 LEU A 42 1.500 0.397 1.980 1.00 0.00 C ATOM 0 H LEU A 42 0.759 1.862 6.050 1.00 0.00 H new ATOM 0 HA LEU A 42 2.722 1.023 4.249 1.00 0.00 H new ATOM 0 HB2 LEU A 42 0.262 2.706 4.207 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.371 2.942 2.871 1.00 0.00 H new ATOM 0 HG LEU A 42 0.234 0.250 3.691 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -1.199 0.463 1.701 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -1.538 1.736 2.898 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -0.587 2.114 1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 42 1.074 -0.479 1.491 1.00 0.00 H new ATOM 0 HD22 LEU A 42 1.771 1.137 1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 42 2.389 0.104 2.538 1.00 0.00 H new ATOM 677 N GLU A 43 3.027 4.138 5.251 1.00 0.00 N ATOM 678 CA GLU A 43 3.926 5.287 5.260 1.00 0.00 C ATOM 679 C GLU A 43 5.311 4.890 5.762 1.00 0.00 C ATOM 680 O GLU A 43 6.318 5.467 5.354 1.00 0.00 O ATOM 681 CB GLU A 43 3.353 6.403 6.135 1.00 0.00 C ATOM 682 CG GLU A 43 4.120 7.712 6.031 1.00 0.00 C ATOM 683 CD GLU A 43 3.722 8.708 7.103 1.00 0.00 C ATOM 684 OE1 GLU A 43 2.675 9.369 6.940 1.00 0.00 O ATOM 685 OE2 GLU A 43 4.456 8.826 8.107 1.00 0.00 O ATOM 0 H GLU A 43 2.230 4.221 5.882 1.00 0.00 H new ATOM 0 HA GLU A 43 4.021 5.651 4.237 1.00 0.00 H new ATOM 0 HB2 GLU A 43 2.314 6.577 5.854 1.00 0.00 H new ATOM 0 HB3 GLU A 43 3.351 6.074 7.174 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.188 7.510 6.107 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.948 8.153 5.049 1.00 0.00 H new ATOM 692 N ILE A 44 5.355 3.901 6.649 1.00 0.00 N ATOM 693 CA ILE A 44 6.616 3.428 7.206 1.00 0.00 C ATOM 694 C ILE A 44 7.338 2.506 6.230 1.00 0.00 C ATOM 695 O ILE A 44 8.528 2.676 5.962 1.00 0.00 O ATOM 696 CB ILE A 44 6.396 2.679 8.534 1.00 0.00 C ATOM 697 CG1 ILE A 44 5.497 3.508 9.461 1.00 0.00 C ATOM 698 CG2 ILE A 44 7.738 2.372 9.190 1.00 0.00 C ATOM 699 CD1 ILE A 44 5.761 3.294 10.936 1.00 0.00 C ATOM 0 H ILE A 44 4.531 3.412 6.997 1.00 0.00 H new ATOM 0 HA ILE A 44 7.230 4.309 7.390 1.00 0.00 H new ATOM 0 HB ILE A 44 5.894 1.732 8.336 1.00 0.00 H new ATOM 0 HG12 ILE A 44 5.631 4.565 9.229 1.00 0.00 H new ATOM 0 HG13 ILE A 44 4.455 3.265 9.251 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.572 1.842 10.128 1.00 0.00 H new ATOM 0 HG22 ILE A 44 8.335 1.750 8.523 1.00 0.00 H new ATOM 0 HG23 ILE A 44 8.268 3.304 9.388 1.00 0.00 H new ATOM 0 HD11 ILE A 44 5.084 3.917 11.521 1.00 0.00 H new ATOM 0 HD12 ILE A 44 5.598 2.246 11.186 1.00 0.00 H new ATOM 0 HD13 ILE A 44 6.792 3.565 11.164 1.00 0.00 H new ATOM 711 N VAL A 45 6.609 1.527 5.706 1.00 0.00 N ATOM 712 CA VAL A 45 7.172 0.569 4.761 1.00 0.00 C ATOM 713 C VAL A 45 7.696 1.269 3.512 1.00 0.00 C ATOM 714 O VAL A 45 8.736 0.900 2.966 1.00 0.00 O ATOM 715 CB VAL A 45 6.121 -0.491 4.361 1.00 0.00 C ATOM 716 CG1 VAL A 45 5.350 -0.074 3.111 1.00 0.00 C ATOM 717 CG2 VAL A 45 6.781 -1.847 4.162 1.00 0.00 C ATOM 0 H VAL A 45 5.623 1.375 5.920 1.00 0.00 H new ATOM 0 HA VAL A 45 8.006 0.073 5.258 1.00 0.00 H new ATOM 0 HB VAL A 45 5.402 -0.571 5.176 1.00 0.00 H new ATOM 0 HG11 VAL A 45 4.620 -0.844 2.860 1.00 0.00 H new ATOM 0 HG12 VAL A 45 4.834 0.868 3.299 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.044 0.052 2.280 1.00 0.00 H new ATOM 0 HG21 VAL A 45 6.026 -2.581 3.881 1.00 0.00 H new ATOM 0 HG22 VAL A 45 7.529 -1.775 3.373 1.00 0.00 H new ATOM 0 HG23 VAL A 45 7.261 -2.158 5.090 1.00 0.00 H new ATOM 727 N THR A 46 6.956 2.274 3.060 1.00 0.00 N ATOM 728 CA THR A 46 7.318 3.030 1.869 1.00 0.00 C ATOM 729 C THR A 46 8.355 4.116 2.170 1.00 0.00 C ATOM 730 O THR A 46 8.424 5.123 1.467 1.00 0.00 O ATOM 731 CB THR A 46 6.066 3.662 1.270 1.00 0.00 C ATOM 732 OG1 THR A 46 5.450 4.536 2.200 1.00 0.00 O ATOM 733 CG2 THR A 46 5.031 2.648 0.836 1.00 0.00 C ATOM 0 H THR A 46 6.093 2.586 3.506 1.00 0.00 H new ATOM 0 HA THR A 46 7.767 2.338 1.157 1.00 0.00 H new ATOM 0 HB THR A 46 6.411 4.203 0.389 1.00 0.00 H new ATOM 0 HG1 THR A 46 4.683 4.086 2.613 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.167 3.166 0.419 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.460 1.991 0.079 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.719 2.056 1.696 1.00 0.00 H new ATOM 741 N ALA A 47 9.160 3.910 3.210 1.00 0.00 N ATOM 742 CA ALA A 47 10.189 4.875 3.585 1.00 0.00 C ATOM 743 C ALA A 47 9.617 6.286 3.698 1.00 0.00 C ATOM 744 O ALA A 47 10.331 7.272 3.511 1.00 0.00 O ATOM 745 CB ALA A 47 11.328 4.847 2.577 1.00 0.00 C ATOM 0 H ALA A 47 9.119 3.084 3.807 1.00 0.00 H new ATOM 0 HA ALA A 47 10.573 4.591 4.565 1.00 0.00 H new ATOM 0 HB1 ALA A 47 12.089 5.571 2.868 1.00 0.00 H new ATOM 0 HB2 ALA A 47 11.767 3.850 2.552 1.00 0.00 H new ATOM 0 HB3 ALA A 47 10.945 5.100 1.588 1.00 0.00 H new ATOM 751 N GLY A 48 8.327 6.375 4.005 1.00 0.00 N ATOM 752 CA GLY A 48 7.685 7.671 4.136 1.00 0.00 C ATOM 753 C GLY A 48 7.388 8.313 2.795 1.00 0.00 C ATOM 754 O GLY A 48 7.240 9.532 2.702 1.00 0.00 O ATOM 0 H GLY A 48 7.715 5.575 4.165 1.00 0.00 H new ATOM 0 HA2 GLY A 48 6.756 7.557 4.694 1.00 0.00 H new ATOM 0 HA3 GLY A 48 8.327 8.333 4.717 1.00 0.00 H new ATOM 758 N ALA A 49 7.297 7.495 1.750 1.00 0.00 N ATOM 759 CA ALA A 49 7.012 7.995 0.412 1.00 0.00 C ATOM 760 C ALA A 49 5.651 8.680 0.366 1.00 0.00 C ATOM 761 O ALA A 49 5.540 9.838 -0.038 1.00 0.00 O ATOM 762 CB ALA A 49 7.066 6.860 -0.600 1.00 0.00 C ATOM 0 H ALA A 49 7.417 6.484 1.806 1.00 0.00 H new ATOM 0 HA ALA A 49 7.773 8.731 0.155 1.00 0.00 H new ATOM 0 HB1 ALA A 49 6.851 7.249 -1.595 1.00 0.00 H new ATOM 0 HB2 ALA A 49 8.060 6.413 -0.592 1.00 0.00 H new ATOM 0 HB3 ALA A 49 6.326 6.104 -0.338 1.00 0.00 H new ATOM 768 N LEU A 50 4.619 7.959 0.789 1.00 0.00 N ATOM 769 CA LEU A 50 3.264 8.496 0.801 1.00 0.00 C ATOM 770 C LEU A 50 2.994 9.245 2.103 1.00 0.00 C ATOM 771 O LEU A 50 3.762 9.142 3.060 1.00 0.00 O ATOM 772 CB LEU A 50 2.244 7.369 0.622 1.00 0.00 C ATOM 773 CG LEU A 50 2.344 6.611 -0.704 1.00 0.00 C ATOM 774 CD1 LEU A 50 1.969 5.149 -0.514 1.00 0.00 C ATOM 775 CD2 LEU A 50 1.455 7.259 -1.754 1.00 0.00 C ATOM 0 H LEU A 50 4.695 7.000 1.128 1.00 0.00 H new ATOM 0 HA LEU A 50 3.166 9.196 -0.029 1.00 0.00 H new ATOM 0 HB2 LEU A 50 2.363 6.658 1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 50 1.242 7.789 0.708 1.00 0.00 H new ATOM 0 HG LEU A 50 3.376 6.657 -1.050 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.046 4.627 -1.468 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.646 4.690 0.207 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.946 5.081 -0.145 1.00 0.00 H new ATOM 0 HD21 LEU A 50 1.538 6.708 -2.691 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.420 7.243 -1.414 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.770 8.291 -1.911 1.00 0.00 H new ATOM 787 N LYS A 51 1.900 10.000 2.134 1.00 0.00 N ATOM 788 CA LYS A 51 1.535 10.766 3.320 1.00 0.00 C ATOM 789 C LYS A 51 0.131 10.403 3.792 1.00 0.00 C ATOM 790 O LYS A 51 -0.829 10.471 3.025 1.00 0.00 O ATOM 791 CB LYS A 51 1.614 12.266 3.029 1.00 0.00 C ATOM 792 CG LYS A 51 0.921 12.671 1.738 1.00 0.00 C ATOM 793 CD LYS A 51 1.924 12.945 0.628 1.00 0.00 C ATOM 794 CE LYS A 51 1.244 13.500 -0.613 1.00 0.00 C ATOM 795 NZ LYS A 51 0.350 12.497 -1.254 1.00 0.00 N ATOM 0 H LYS A 51 1.252 10.097 1.352 1.00 0.00 H new ATOM 0 HA LYS A 51 2.241 10.518 4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 51 1.167 12.813 3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 51 2.661 12.564 2.979 1.00 0.00 H new ATOM 0 HG2 LYS A 51 0.239 11.880 1.426 1.00 0.00 H new ATOM 0 HG3 LYS A 51 0.317 13.562 1.912 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.674 13.653 0.981 1.00 0.00 H new ATOM 0 HD3 LYS A 51 2.449 12.024 0.375 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.664 14.383 -0.345 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.001 13.821 -1.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -0.054 12.898 -2.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.897 11.644 -1.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.418 12.247 -0.599 1.00 0.00 H new ATOM 809 N TYR A 52 0.019 10.017 5.059 1.00 0.00 N ATOM 810 CA TYR A 52 -1.268 9.641 5.631 1.00 0.00 C ATOM 811 C TYR A 52 -2.151 10.867 5.853 1.00 0.00 C ATOM 812 O TYR A 52 -1.717 11.860 6.437 1.00 0.00 O ATOM 813 CB TYR A 52 -1.070 8.901 6.956 1.00 0.00 C ATOM 814 CG TYR A 52 -2.290 8.126 7.402 1.00 0.00 C ATOM 815 CD1 TYR A 52 -3.386 8.774 7.961 1.00 0.00 C ATOM 816 CD2 TYR A 52 -2.344 6.746 7.265 1.00 0.00 C ATOM 817 CE1 TYR A 52 -4.498 8.068 8.369 1.00 0.00 C ATOM 818 CE2 TYR A 52 -3.456 6.032 7.671 1.00 0.00 C ATOM 819 CZ TYR A 52 -4.529 6.698 8.222 1.00 0.00 C ATOM 820 OH TYR A 52 -5.635 5.988 8.628 1.00 0.00 O ATOM 0 H TYR A 52 0.803 9.957 5.708 1.00 0.00 H new ATOM 0 HA TYR A 52 -1.765 8.979 4.922 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -0.229 8.214 6.858 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -0.804 9.622 7.729 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -3.366 9.848 8.077 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -1.504 6.221 6.834 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -5.341 8.586 8.802 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -3.484 4.958 7.557 1.00 0.00 H new ATOM 0 HH TYR A 52 -5.557 5.059 8.326 1.00 0.00 H new ATOM 830 N GLN A 53 -3.392 10.782 5.389 1.00 0.00 N ATOM 831 CA GLN A 53 -4.344 11.876 5.539 1.00 0.00 C ATOM 832 C GLN A 53 -5.605 11.389 6.244 1.00 0.00 C ATOM 833 O GLN A 53 -6.241 10.434 5.803 1.00 0.00 O ATOM 834 CB GLN A 53 -4.703 12.461 4.172 1.00 0.00 C ATOM 835 CG GLN A 53 -3.608 13.331 3.576 1.00 0.00 C ATOM 836 CD GLN A 53 -4.123 14.676 3.100 1.00 0.00 C ATOM 837 OE1 GLN A 53 -4.796 15.393 3.839 1.00 0.00 O ATOM 838 NE2 GLN A 53 -3.807 15.025 1.858 1.00 0.00 N ATOM 0 H GLN A 53 -3.763 9.965 4.905 1.00 0.00 H new ATOM 0 HA GLN A 53 -3.881 12.655 6.144 1.00 0.00 H new ATOM 0 HB2 GLN A 53 -4.923 11.645 3.483 1.00 0.00 H new ATOM 0 HB3 GLN A 53 -5.614 13.052 4.267 1.00 0.00 H new ATOM 0 HG2 GLN A 53 -2.828 13.488 4.321 1.00 0.00 H new ATOM 0 HG3 GLN A 53 -3.148 12.806 2.739 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -3.246 14.399 1.279 1.00 0.00 H new ATOM 0 HE22 GLN A 53 -4.125 15.919 1.483 1.00 0.00 H new ATOM 847 N GLU A 54 -5.959 12.046 7.346 1.00 0.00 N ATOM 848 CA GLU A 54 -7.142 11.668 8.115 1.00 0.00 C ATOM 849 C GLU A 54 -8.399 12.361 7.593 1.00 0.00 C ATOM 850 O GLU A 54 -9.335 12.616 8.352 1.00 0.00 O ATOM 851 CB GLU A 54 -6.936 12.003 9.594 1.00 0.00 C ATOM 852 CG GLU A 54 -6.471 10.818 10.426 1.00 0.00 C ATOM 853 CD GLU A 54 -7.323 10.603 11.661 1.00 0.00 C ATOM 854 OE1 GLU A 54 -8.553 10.801 11.577 1.00 0.00 O ATOM 855 OE2 GLU A 54 -6.761 10.236 12.715 1.00 0.00 O ATOM 0 H GLU A 54 -5.445 12.841 7.726 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.282 10.593 8.002 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -6.203 12.805 9.678 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -7.871 12.381 10.006 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -6.493 9.917 9.813 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -5.435 10.974 10.726 1.00 0.00 H new ATOM 862 N ASN A 55 -8.425 12.655 6.297 1.00 0.00 N ATOM 863 CA ASN A 55 -9.578 13.308 5.690 1.00 0.00 C ATOM 864 C ASN A 55 -10.570 12.274 5.182 1.00 0.00 C ATOM 865 O ASN A 55 -11.780 12.479 5.252 1.00 0.00 O ATOM 866 CB ASN A 55 -9.132 14.215 4.542 1.00 0.00 C ATOM 867 CG ASN A 55 -8.482 15.493 5.032 1.00 0.00 C ATOM 868 OD1 ASN A 55 -7.308 15.504 5.403 1.00 0.00 O ATOM 869 ND2 ASN A 55 -9.245 16.581 5.038 1.00 0.00 N ATOM 0 H ASN A 55 -7.664 12.452 5.649 1.00 0.00 H new ATOM 0 HA ASN A 55 -10.067 13.917 6.450 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -8.430 13.674 3.907 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -9.994 14.464 3.923 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -8.862 17.470 5.359 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -10.213 16.527 4.722 1.00 0.00 H new ATOM 876 N ALA A 56 -10.050 11.162 4.672 1.00 0.00 N ATOM 877 CA ALA A 56 -10.900 10.092 4.154 1.00 0.00 C ATOM 878 C ALA A 56 -11.150 9.023 5.215 1.00 0.00 C ATOM 879 O ALA A 56 -12.070 8.209 5.084 1.00 0.00 O ATOM 880 CB ALA A 56 -10.260 9.469 2.919 1.00 0.00 C ATOM 0 H ALA A 56 -9.049 10.977 4.606 1.00 0.00 H new ATOM 0 HA ALA A 56 -11.862 10.525 3.879 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -10.900 8.673 2.540 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -10.135 10.231 2.150 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -9.286 9.057 3.183 1.00 0.00 H new ATOM 886 N TYR A 57 -10.330 9.027 6.267 1.00 0.00 N ATOM 887 CA TYR A 57 -10.470 8.056 7.348 1.00 0.00 C ATOM 888 C TYR A 57 -11.320 8.621 8.490 1.00 0.00 C ATOM 889 O TYR A 57 -11.220 8.159 9.627 1.00 0.00 O ATOM 890 CB TYR A 57 -9.100 7.648 7.869 1.00 0.00 C ATOM 891 CG TYR A 57 -8.119 7.297 6.774 1.00 0.00 C ATOM 892 CD1 TYR A 57 -8.393 6.277 5.871 1.00 0.00 C ATOM 893 CD2 TYR A 57 -6.920 7.986 6.641 1.00 0.00 C ATOM 894 CE1 TYR A 57 -7.500 5.952 4.869 1.00 0.00 C ATOM 895 CE2 TYR A 57 -6.021 7.667 5.641 1.00 0.00 C ATOM 896 CZ TYR A 57 -6.316 6.649 4.757 1.00 0.00 C ATOM 897 OH TYR A 57 -5.423 6.329 3.760 1.00 0.00 O ATOM 0 H TYR A 57 -9.565 9.690 6.391 1.00 0.00 H new ATOM 0 HA TYR A 57 -10.977 7.177 6.949 1.00 0.00 H new ATOM 0 HB2 TYR A 57 -8.690 8.462 8.466 1.00 0.00 H new ATOM 0 HB3 TYR A 57 -9.213 6.791 8.533 1.00 0.00 H new ATOM 0 HD1 TYR A 57 -9.320 5.729 5.954 1.00 0.00 H new ATOM 0 HD2 TYR A 57 -6.687 8.784 7.330 1.00 0.00 H new ATOM 0 HE1 TYR A 57 -7.728 5.155 4.176 1.00 0.00 H new ATOM 0 HE2 TYR A 57 -5.093 8.211 5.552 1.00 0.00 H new ATOM 0 HH TYR A 57 -4.620 6.883 3.850 1.00 0.00 H new ATOM 907 N ARG A 58 -12.140 9.621 8.183 1.00 0.00 N ATOM 908 CA ARG A 58 -12.990 10.244 9.186 1.00 0.00 C ATOM 909 C ARG A 58 -14.460 9.895 8.942 1.00 0.00 C ATOM 910 O ARG A 58 -14.780 9.106 8.053 1.00 0.00 O ATOM 911 CB ARG A 58 -12.810 11.764 9.170 1.00 0.00 C ATOM 912 CG ARG A 58 -11.820 12.267 10.211 1.00 0.00 C ATOM 913 CD ARG A 58 -11.660 13.777 10.142 1.00 0.00 C ATOM 914 NE ARG A 58 -10.780 14.284 11.192 1.00 0.00 N ATOM 915 CZ ARG A 58 -11.130 14.380 12.472 1.00 0.00 C ATOM 916 NH1 ARG A 58 -12.340 14.007 12.866 1.00 0.00 N ATOM 917 NH2 ARG A 58 -10.270 14.853 13.361 1.00 0.00 N ATOM 0 H ARG A 58 -12.232 10.016 7.247 1.00 0.00 H new ATOM 0 HA ARG A 58 -12.696 9.861 10.163 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -12.473 12.072 8.180 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -13.776 12.239 9.340 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -12.160 11.981 11.206 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -10.852 11.790 10.055 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -11.258 14.055 9.167 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.638 14.249 10.230 1.00 0.00 H new ATOM 0 HE ARG A 58 -9.841 14.582 10.928 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -13.008 13.644 12.186 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -12.602 14.083 13.849 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -9.338 15.144 13.065 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -10.539 14.926 14.342 1.00 0.00 H new ATOM 931 N GLN A 59 -15.340 10.485 9.739 1.00 0.00 N ATOM 932 CA GLN A 59 -16.770 10.235 9.608 1.00 0.00 C ATOM 933 C GLN A 59 -17.580 11.475 9.976 1.00 0.00 C ATOM 934 O GLN A 59 -17.350 12.090 11.019 1.00 0.00 O ATOM 935 CB GLN A 59 -17.190 9.060 10.494 1.00 0.00 C ATOM 936 CG GLN A 59 -18.350 8.251 9.930 1.00 0.00 C ATOM 937 CD GLN A 59 -18.310 6.801 10.368 1.00 0.00 C ATOM 938 OE1 GLN A 59 -17.270 6.153 10.327 1.00 0.00 O ATOM 939 NE2 GLN A 59 -19.460 6.281 10.788 1.00 0.00 N ATOM 0 H GLN A 59 -15.091 11.138 10.481 1.00 0.00 H new ATOM 0 HA GLN A 59 -16.971 9.987 8.566 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -16.334 8.400 10.637 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -17.468 9.439 11.477 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -19.291 8.699 10.250 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -18.328 8.300 8.841 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -20.303 6.855 10.806 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -19.499 5.308 11.092 1.00 0.00 H new ATOM 948 N ALA A 60 -18.520 11.840 9.115 1.00 0.00 N ATOM 949 CA ALA A 60 -19.370 13.007 9.349 1.00 0.00 C ATOM 950 C ALA A 60 -18.520 14.274 9.469 1.00 0.00 C ATOM 951 O ALA A 60 -17.300 14.220 9.443 1.00 0.00 O ATOM 952 CB ALA A 60 -20.210 12.808 10.600 1.00 0.00 C ATOM 0 H ALA A 60 -18.716 11.345 8.245 1.00 0.00 H new ATOM 0 HA ALA A 60 -20.041 13.123 8.498 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -20.837 13.685 10.761 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -20.841 11.928 10.478 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -19.555 12.668 11.460 1.00 0.00 H new ATOM 958 N ALA A 61 -19.200 15.413 9.603 1.00 0.00 N ATOM 959 CA ALA A 61 -18.510 16.694 9.730 1.00 0.00 C ATOM 960 C ALA A 61 -19.300 17.656 10.605 1.00 0.00 C ATOM 961 O ALA A 61 -20.510 17.399 10.827 1.00 0.00 O ATOM 962 CB ALA A 61 -18.270 17.300 8.355 1.00 0.00 C ATOM 963 OXT ALA A 61 -18.720 18.659 11.063 1.00 0.00 O ATOM 0 H ALA A 61 -20.218 15.474 9.626 1.00 0.00 H new ATOM 0 HA ALA A 61 -17.547 16.517 10.210 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -17.755 18.255 8.463 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -17.657 16.622 7.761 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -19.226 17.458 7.855 1.00 0.00 H new TER 969 ALA A 61