USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 316 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 NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 47 ZNZN :(H bumps) USER MOD Set 1.1: A 3 MET CE :methyl 178:sc= 0 (180deg=0) USER MOD Set 1.2: A 32 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 24 THR OG1 : rot 180:sc= 0.558 USER MOD Set 2.2: A 26 ASN : amide:sc= 0.604 X(o=1.2,f=1.2) USER MOD Set 3.1: A 14 THR OG1 : rot 125:sc= -0.403! USER MOD Set 3.2: A 40 LYS NZ :NH3+ -174:sc= 1.26 (180deg=0.0424) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.106 USER MOD Single : A 6 HIS : no HD1:sc= -1.72 K(o=-1.7,f=-4!) USER MOD Single : A 7 SER OG : rot -71:sc= 0.182 USER MOD Single : A 11 LYS NZ :NH3+ -163:sc= 0.863 (180deg=0.664) USER MOD Single : A 20 SER OG : rot 121:sc= 1.23 USER MOD Single : A 22 HIS : no HE2:sc= -7.5! C(o=-7.5!,f=-7.7!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0328 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 92:sc= 0.107 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.172 13.763 -6.662 1.00 0.00 N ATOM 2 CA GLY A 1 3.336 12.551 -6.491 1.00 0.00 C ATOM 3 C GLY A 1 3.771 11.712 -5.310 1.00 0.00 C ATOM 4 O GLY A 1 2.942 11.284 -4.506 1.00 0.00 O ATOM 0 H1 GLY A 1 3.835 14.304 -7.483 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.107 14.353 -5.808 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.162 13.483 -6.815 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.295 12.847 -6.359 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.384 11.949 -7.398 1.00 0.00 H new ATOM 10 N SER A 2 5.071 11.475 -5.205 1.00 0.00 N ATOM 11 CA SER A 2 5.625 10.690 -4.113 1.00 0.00 C ATOM 12 C SER A 2 5.306 11.335 -2.764 1.00 0.00 C ATOM 13 O SER A 2 5.422 12.555 -2.602 1.00 0.00 O ATOM 14 CB SER A 2 7.135 10.548 -4.302 1.00 0.00 C ATOM 15 OG SER A 2 7.497 10.749 -5.664 1.00 0.00 O ATOM 0 H SER A 2 5.765 11.818 -5.869 1.00 0.00 H new ATOM 0 HA SER A 2 5.171 9.699 -4.122 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.654 11.271 -3.673 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.455 9.557 -3.979 1.00 0.00 H new ATOM 0 HG SER A 2 8.468 10.655 -5.762 1.00 0.00 H new ATOM 21 N MET A 3 4.864 10.523 -1.813 1.00 0.00 N ATOM 22 CA MET A 3 4.490 11.021 -0.497 1.00 0.00 C ATOM 23 C MET A 3 5.729 11.192 0.371 1.00 0.00 C ATOM 24 O MET A 3 5.958 12.260 0.940 1.00 0.00 O ATOM 25 CB MET A 3 3.492 10.067 0.171 1.00 0.00 C ATOM 26 CG MET A 3 3.052 10.508 1.558 1.00 0.00 C ATOM 27 SD MET A 3 1.310 10.161 1.880 1.00 0.00 S ATOM 28 CE MET A 3 1.432 9.210 3.394 1.00 0.00 C ATOM 0 H MET A 3 4.756 9.515 -1.929 1.00 0.00 H new ATOM 0 HA MET A 3 4.011 11.993 -0.613 1.00 0.00 H new ATOM 0 HB2 MET A 3 2.612 9.973 -0.466 1.00 0.00 H new ATOM 0 HB3 MET A 3 3.942 9.077 0.241 1.00 0.00 H new ATOM 0 HG2 MET A 3 3.663 10.003 2.306 1.00 0.00 H new ATOM 0 HG3 MET A 3 3.232 11.577 1.669 1.00 0.00 H new ATOM 0 HE1 MET A 3 0.432 8.950 3.742 1.00 0.00 H new ATOM 0 HE2 MET A 3 1.999 8.298 3.206 1.00 0.00 H new ATOM 0 HE3 MET A 3 1.939 9.802 4.156 1.00 0.00 H new ATOM 38 N ALA A 4 6.557 10.161 0.411 1.00 0.00 N ATOM 39 CA ALA A 4 7.809 10.214 1.150 1.00 0.00 C ATOM 40 C ALA A 4 8.931 10.746 0.264 1.00 0.00 C ATOM 41 O ALA A 4 8.782 10.836 -0.956 1.00 0.00 O ATOM 42 CB ALA A 4 8.163 8.840 1.696 1.00 0.00 C ATOM 0 H ALA A 4 6.384 9.274 -0.061 1.00 0.00 H new ATOM 0 HA ALA A 4 7.685 10.896 1.991 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.102 8.898 2.246 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.372 8.499 2.364 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.269 8.137 0.870 1.00 0.00 H new ATOM 48 N ALA A 5 10.034 11.140 0.883 1.00 0.00 N ATOM 49 CA ALA A 5 11.151 11.734 0.155 1.00 0.00 C ATOM 50 C ALA A 5 12.056 10.672 -0.472 1.00 0.00 C ATOM 51 O ALA A 5 13.272 10.669 -0.261 1.00 0.00 O ATOM 52 CB ALA A 5 11.952 12.643 1.074 1.00 0.00 C ATOM 0 H ALA A 5 10.182 11.060 1.889 1.00 0.00 H new ATOM 0 HA ALA A 5 10.736 12.326 -0.660 1.00 0.00 H new ATOM 0 HB1 ALA A 5 12.782 13.080 0.520 1.00 0.00 H new ATOM 0 HB2 ALA A 5 11.308 13.438 1.451 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.340 12.063 1.911 1.00 0.00 H new ATOM 58 N HIS A 6 11.481 9.860 -1.350 1.00 0.00 N ATOM 59 CA HIS A 6 12.255 8.905 -2.133 1.00 0.00 C ATOM 60 C HIS A 6 11.518 8.588 -3.430 1.00 0.00 C ATOM 61 O HIS A 6 10.290 8.583 -3.463 1.00 0.00 O ATOM 62 CB HIS A 6 12.580 7.633 -1.324 1.00 0.00 C ATOM 63 CG HIS A 6 11.418 6.731 -1.035 1.00 0.00 C ATOM 64 ND1 HIS A 6 11.286 5.477 -1.584 1.00 0.00 N ATOM 65 CD2 HIS A 6 10.350 6.894 -0.220 1.00 0.00 C ATOM 66 CE1 HIS A 6 10.187 4.908 -1.121 1.00 0.00 C ATOM 67 NE2 HIS A 6 9.600 5.747 -0.291 1.00 0.00 N ATOM 0 H HIS A 6 10.479 9.844 -1.538 1.00 0.00 H new ATOM 0 HA HIS A 6 13.215 9.356 -2.385 1.00 0.00 H new ATOM 0 HB2 HIS A 6 13.333 7.062 -1.867 1.00 0.00 H new ATOM 0 HB3 HIS A 6 13.028 7.932 -0.377 1.00 0.00 H new ATOM 0 HD2 HIS A 6 10.129 7.767 0.377 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.830 3.922 -1.379 1.00 0.00 H new ATOM 0 HE2 HIS A 6 8.732 5.573 0.215 1.00 0.00 H new ATOM 76 N SER A 7 12.267 8.536 -4.521 1.00 0.00 N ATOM 77 CA SER A 7 11.688 8.449 -5.860 1.00 0.00 C ATOM 78 C SER A 7 10.768 7.238 -6.037 1.00 0.00 C ATOM 79 O SER A 7 9.811 7.288 -6.811 1.00 0.00 O ATOM 80 CB SER A 7 12.817 8.410 -6.884 1.00 0.00 C ATOM 81 OG SER A 7 14.077 8.516 -6.242 1.00 0.00 O ATOM 0 H SER A 7 13.287 8.553 -4.508 1.00 0.00 H new ATOM 0 HA SER A 7 11.064 9.330 -6.010 1.00 0.00 H new ATOM 0 HB2 SER A 7 12.769 7.480 -7.451 1.00 0.00 H new ATOM 0 HB3 SER A 7 12.697 9.225 -7.597 1.00 0.00 H new ATOM 0 HG SER A 7 14.195 9.427 -5.901 1.00 0.00 H new ATOM 87 N ALA A 8 11.054 6.153 -5.326 1.00 0.00 N ATOM 88 CA ALA A 8 10.262 4.932 -5.454 1.00 0.00 C ATOM 89 C ALA A 8 8.938 5.027 -4.696 1.00 0.00 C ATOM 90 O ALA A 8 8.149 4.083 -4.694 1.00 0.00 O ATOM 91 CB ALA A 8 11.060 3.732 -4.972 1.00 0.00 C ATOM 0 H ALA A 8 11.823 6.092 -4.659 1.00 0.00 H new ATOM 0 HA ALA A 8 10.026 4.805 -6.511 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.457 2.830 -5.073 1.00 0.00 H new ATOM 0 HB2 ALA A 8 11.965 3.633 -5.571 1.00 0.00 H new ATOM 0 HB3 ALA A 8 11.331 3.872 -3.925 1.00 0.00 H new ATOM 97 N ASP A 9 8.665 6.185 -4.101 1.00 0.00 N ATOM 98 CA ASP A 9 7.414 6.394 -3.375 1.00 0.00 C ATOM 99 C ASP A 9 6.301 6.822 -4.323 1.00 0.00 C ATOM 100 O ASP A 9 5.526 7.727 -4.031 1.00 0.00 O ATOM 101 CB ASP A 9 7.587 7.439 -2.272 1.00 0.00 C ATOM 102 CG ASP A 9 6.680 7.183 -1.082 1.00 0.00 C ATOM 103 OD1 ASP A 9 6.957 6.236 -0.312 1.00 0.00 O ATOM 104 OD2 ASP A 9 5.709 7.939 -0.898 1.00 0.00 O ATOM 0 H ASP A 9 9.290 6.991 -4.107 1.00 0.00 H new ATOM 0 HA ASP A 9 7.138 5.445 -2.915 1.00 0.00 H new ATOM 0 HB2 ASP A 9 8.625 7.443 -1.939 1.00 0.00 H new ATOM 0 HB3 ASP A 9 7.378 8.429 -2.678 1.00 0.00 H new ATOM 109 N LEU A 10 6.186 6.111 -5.437 1.00 0.00 N ATOM 110 CA LEU A 10 5.108 6.347 -6.394 1.00 0.00 C ATOM 111 C LEU A 10 3.894 5.518 -6.001 1.00 0.00 C ATOM 112 O LEU A 10 2.898 5.439 -6.725 1.00 0.00 O ATOM 113 CB LEU A 10 5.560 5.983 -7.811 1.00 0.00 C ATOM 114 CG LEU A 10 5.912 4.508 -8.020 1.00 0.00 C ATOM 115 CD1 LEU A 10 5.170 3.945 -9.225 1.00 0.00 C ATOM 116 CD2 LEU A 10 7.414 4.337 -8.186 1.00 0.00 C ATOM 0 H LEU A 10 6.827 5.363 -5.703 1.00 0.00 H new ATOM 0 HA LEU A 10 4.844 7.405 -6.381 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.768 6.254 -8.509 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.430 6.588 -8.065 1.00 0.00 H new ATOM 0 HG LEU A 10 5.599 3.951 -7.137 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.434 2.896 -9.357 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.095 4.032 -9.064 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.449 4.504 -10.118 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.646 3.282 -8.334 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.752 4.907 -9.051 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.922 4.699 -7.292 1.00 0.00 H new ATOM 128 N LYS A 11 4.011 4.897 -4.843 1.00 0.00 N ATOM 129 CA LYS A 11 2.983 4.052 -4.289 1.00 0.00 C ATOM 130 C LYS A 11 2.969 4.242 -2.777 1.00 0.00 C ATOM 131 O LYS A 11 3.442 5.262 -2.279 1.00 0.00 O ATOM 132 CB LYS A 11 3.260 2.593 -4.678 1.00 0.00 C ATOM 133 CG LYS A 11 4.603 2.075 -4.195 1.00 0.00 C ATOM 134 CD LYS A 11 4.503 0.642 -3.706 1.00 0.00 C ATOM 135 CE LYS A 11 5.746 -0.148 -4.062 1.00 0.00 C ATOM 136 NZ LYS A 11 5.936 -1.312 -3.160 1.00 0.00 N ATOM 0 H LYS A 11 4.840 4.970 -4.254 1.00 0.00 H new ATOM 0 HA LYS A 11 2.002 4.318 -4.682 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.470 1.962 -4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.214 2.501 -5.763 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.330 2.134 -5.005 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.971 2.711 -3.390 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.361 0.633 -2.625 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.628 0.165 -4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.674 -0.495 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.619 0.502 -4.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.915 -1.654 -3.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.744 -1.026 -2.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.282 -2.073 -3.433 1.00 0.00 H new ATOM 150 N CYS A 12 2.474 3.265 -2.052 1.00 0.00 N ATOM 151 CA CYS A 12 2.455 3.335 -0.609 1.00 0.00 C ATOM 152 C CYS A 12 3.806 2.919 -0.029 1.00 0.00 C ATOM 153 O CYS A 12 4.653 2.357 -0.730 1.00 0.00 O ATOM 154 CB CYS A 12 1.361 2.420 -0.082 1.00 0.00 C ATOM 155 SG CYS A 12 1.516 0.704 -0.653 1.00 0.00 S ATOM 0 H CYS A 12 2.078 2.409 -2.440 1.00 0.00 H new ATOM 0 HA CYS A 12 2.257 4.363 -0.305 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.379 2.435 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.391 2.811 -0.390 1.00 0.00 H new ATOM 160 N PRO A 13 4.027 3.192 1.265 1.00 0.00 N ATOM 161 CA PRO A 13 5.261 2.824 1.971 1.00 0.00 C ATOM 162 C PRO A 13 5.495 1.311 2.010 1.00 0.00 C ATOM 163 O PRO A 13 6.560 0.842 2.419 1.00 0.00 O ATOM 164 CB PRO A 13 5.007 3.339 3.391 1.00 0.00 C ATOM 165 CG PRO A 13 4.005 4.417 3.229 1.00 0.00 C ATOM 166 CD PRO A 13 3.108 3.939 2.135 1.00 0.00 C ATOM 0 HA PRO A 13 6.143 3.239 1.483 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.633 2.546 4.038 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.924 3.716 3.845 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.450 4.584 4.152 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.480 5.363 2.967 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.307 3.306 2.516 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.636 4.768 1.608 1.00 0.00 H new ATOM 174 N THR A 14 4.453 0.563 1.690 1.00 0.00 N ATOM 175 CA THR A 14 4.478 -0.893 1.766 1.00 0.00 C ATOM 176 C THR A 14 5.124 -1.528 0.527 1.00 0.00 C ATOM 177 O THR A 14 4.727 -1.263 -0.605 1.00 0.00 O ATOM 178 CB THR A 14 3.048 -1.437 1.938 1.00 0.00 C ATOM 179 OG1 THR A 14 2.314 -0.588 2.832 1.00 0.00 O ATOM 180 CG2 THR A 14 3.054 -2.861 2.478 1.00 0.00 C ATOM 0 H THR A 14 3.563 0.946 1.369 1.00 0.00 H new ATOM 0 HA THR A 14 5.085 -1.161 2.631 1.00 0.00 H new ATOM 0 HB THR A 14 2.571 -1.448 0.958 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.491 -0.285 2.394 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.028 -3.213 2.587 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.589 -3.511 1.785 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.549 -2.880 3.449 1.00 0.00 H new ATOM 188 N PRO A 15 6.187 -2.326 0.731 1.00 0.00 N ATOM 189 CA PRO A 15 6.936 -2.963 -0.361 1.00 0.00 C ATOM 190 C PRO A 15 6.183 -4.136 -0.991 1.00 0.00 C ATOM 191 O PRO A 15 6.280 -4.373 -2.197 1.00 0.00 O ATOM 192 CB PRO A 15 8.214 -3.467 0.323 1.00 0.00 C ATOM 193 CG PRO A 15 8.261 -2.746 1.618 1.00 0.00 C ATOM 194 CD PRO A 15 6.832 -2.563 2.021 1.00 0.00 C ATOM 0 HA PRO A 15 7.114 -2.266 -1.180 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.183 -4.546 0.472 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.096 -3.254 -0.281 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.810 -3.317 2.366 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.767 -1.786 1.515 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.432 -3.444 2.522 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.704 -1.723 2.703 1.00 0.00 H new ATOM 202 N GLY A 16 5.454 -4.888 -0.167 1.00 0.00 N ATOM 203 CA GLY A 16 4.735 -6.047 -0.662 1.00 0.00 C ATOM 204 C GLY A 16 3.445 -5.665 -1.356 1.00 0.00 C ATOM 205 O GLY A 16 2.867 -6.453 -2.103 1.00 0.00 O ATOM 0 H GLY A 16 5.350 -4.714 0.833 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.370 -6.597 -1.356 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.514 -6.718 0.168 1.00 0.00 H new ATOM 209 N CYS A 17 3.022 -4.437 -1.130 1.00 0.00 N ATOM 210 CA CYS A 17 1.832 -3.894 -1.743 1.00 0.00 C ATOM 211 C CYS A 17 2.231 -2.971 -2.898 1.00 0.00 C ATOM 212 O CYS A 17 3.380 -2.529 -2.969 1.00 0.00 O ATOM 213 CB CYS A 17 1.061 -3.161 -0.652 1.00 0.00 C ATOM 214 SG CYS A 17 -0.487 -2.348 -1.144 1.00 0.00 S ATOM 0 H CYS A 17 3.501 -3.784 -0.510 1.00 0.00 H new ATOM 0 HA CYS A 17 1.197 -4.672 -2.167 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.833 -3.875 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.718 -2.406 -0.221 1.00 0.00 H new ATOM 219 N ASP A 18 1.352 -2.813 -3.880 1.00 0.00 N ATOM 220 CA ASP A 18 1.708 -2.078 -5.094 1.00 0.00 C ATOM 221 C ASP A 18 1.187 -0.645 -5.053 1.00 0.00 C ATOM 222 O ASP A 18 1.565 0.183 -5.882 1.00 0.00 O ATOM 223 CB ASP A 18 1.180 -2.795 -6.342 1.00 0.00 C ATOM 224 CG ASP A 18 -0.196 -2.318 -6.772 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.153 -2.432 -5.981 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.325 -1.830 -7.916 1.00 0.00 O ATOM 0 H ASP A 18 0.399 -3.177 -3.864 1.00 0.00 H new ATOM 0 HA ASP A 18 2.796 -2.042 -5.144 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.882 -2.645 -7.163 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.141 -3.867 -6.148 1.00 0.00 H new ATOM 231 N GLY A 19 0.350 -0.349 -4.069 1.00 0.00 N ATOM 232 CA GLY A 19 -0.158 1.002 -3.907 1.00 0.00 C ATOM 233 C GLY A 19 -1.558 1.182 -4.463 1.00 0.00 C ATOM 234 O GLY A 19 -2.239 2.161 -4.152 1.00 0.00 O ATOM 0 H GLY A 19 0.012 -1.019 -3.378 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.158 1.259 -2.848 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.516 1.699 -4.404 1.00 0.00 H new ATOM 238 N SER A 20 -2.007 0.233 -5.267 1.00 0.00 N ATOM 239 CA SER A 20 -3.342 0.297 -5.838 1.00 0.00 C ATOM 240 C SER A 20 -4.319 -0.535 -5.012 1.00 0.00 C ATOM 241 O SER A 20 -3.952 -1.574 -4.452 1.00 0.00 O ATOM 242 CB SER A 20 -3.320 -0.184 -7.290 1.00 0.00 C ATOM 243 OG SER A 20 -2.080 0.128 -7.909 1.00 0.00 O ATOM 0 H SER A 20 -1.468 -0.589 -5.539 1.00 0.00 H new ATOM 0 HA SER A 20 -3.678 1.334 -5.821 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.487 -1.261 -7.323 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.135 0.282 -7.844 1.00 0.00 H new ATOM 0 HG SER A 20 -1.649 -0.698 -8.212 1.00 0.00 H new ATOM 249 N GLY A 21 -5.547 -0.047 -4.901 1.00 0.00 N ATOM 250 CA GLY A 21 -6.566 -0.740 -4.140 1.00 0.00 C ATOM 251 C GLY A 21 -6.629 -0.261 -2.711 1.00 0.00 C ATOM 252 O GLY A 21 -5.936 0.677 -2.347 1.00 0.00 O ATOM 0 H GLY A 21 -5.857 0.825 -5.329 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.536 -0.592 -4.615 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.364 -1.811 -4.155 1.00 0.00 H new ATOM 256 N HIS A 22 -7.441 -0.921 -1.903 1.00 0.00 N ATOM 257 CA HIS A 22 -7.562 -0.627 -0.474 1.00 0.00 C ATOM 258 C HIS A 22 -8.084 -1.855 0.249 1.00 0.00 C ATOM 259 O HIS A 22 -8.886 -2.603 -0.306 1.00 0.00 O ATOM 260 CB HIS A 22 -8.517 0.547 -0.201 1.00 0.00 C ATOM 261 CG HIS A 22 -7.871 1.895 -0.055 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.785 2.548 1.155 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.342 2.744 -0.967 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.237 3.734 0.979 1.00 0.00 C ATOM 265 NE2 HIS A 22 -6.958 3.882 -0.300 1.00 0.00 N ATOM 0 H HIS A 22 -8.042 -1.683 -2.217 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.572 -0.350 -0.112 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.241 0.598 -1.014 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.075 0.332 0.710 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.097 2.171 2.050 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.240 2.560 -2.026 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.048 4.462 1.754 1.00 0.00 H new ATOM 274 N ILE A 23 -7.707 -2.014 1.509 1.00 0.00 N ATOM 275 CA ILE A 23 -8.221 -3.108 2.320 1.00 0.00 C ATOM 276 C ILE A 23 -9.711 -2.890 2.604 1.00 0.00 C ATOM 277 O ILE A 23 -10.467 -3.841 2.818 1.00 0.00 O ATOM 278 CB ILE A 23 -7.409 -3.262 3.635 1.00 0.00 C ATOM 279 CG1 ILE A 23 -7.012 -4.729 3.841 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.164 -2.724 4.845 1.00 0.00 C ATOM 281 CD1 ILE A 23 -8.106 -5.594 4.433 1.00 0.00 C ATOM 0 H ILE A 23 -7.049 -1.402 1.991 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.108 -4.039 1.764 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.505 -2.661 3.538 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.711 -5.150 2.882 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.140 -4.769 4.494 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.556 -2.854 5.740 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.375 -1.665 4.700 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.101 -3.268 4.961 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.742 -6.615 4.545 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.392 -5.202 5.409 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.972 -5.588 3.771 1.00 0.00 H new ATOM 293 N THR A 24 -10.135 -1.632 2.504 1.00 0.00 N ATOM 294 CA THR A 24 -11.532 -1.267 2.684 1.00 0.00 C ATOM 295 C THR A 24 -12.338 -1.499 1.401 1.00 0.00 C ATOM 296 O THR A 24 -13.553 -1.679 1.446 1.00 0.00 O ATOM 297 CB THR A 24 -11.667 0.209 3.130 1.00 0.00 C ATOM 298 OG1 THR A 24 -12.977 0.452 3.653 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.398 1.164 1.978 1.00 0.00 C ATOM 0 H THR A 24 -9.522 -0.844 2.297 1.00 0.00 H new ATOM 0 HA THR A 24 -11.936 -1.909 3.467 1.00 0.00 H new ATOM 0 HB THR A 24 -10.924 0.387 3.907 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.049 1.388 3.933 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.501 2.192 2.326 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.386 1.007 1.604 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.114 0.978 1.177 1.00 0.00 H new ATOM 307 N GLY A 25 -11.647 -1.542 0.264 1.00 0.00 N ATOM 308 CA GLY A 25 -12.309 -1.801 -1.006 1.00 0.00 C ATOM 309 C GLY A 25 -13.206 -0.659 -1.458 1.00 0.00 C ATOM 310 O GLY A 25 -14.159 -0.872 -2.204 1.00 0.00 O ATOM 0 H GLY A 25 -10.639 -1.402 0.199 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.554 -1.986 -1.771 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.905 -2.710 -0.919 1.00 0.00 H new ATOM 314 N ASN A 26 -12.970 0.530 -0.917 1.00 0.00 N ATOM 315 CA ASN A 26 -13.828 1.677 -1.191 1.00 0.00 C ATOM 316 C ASN A 26 -13.125 2.726 -2.051 1.00 0.00 C ATOM 317 O ASN A 26 -13.661 3.811 -2.269 1.00 0.00 O ATOM 318 CB ASN A 26 -14.274 2.319 0.124 1.00 0.00 C ATOM 319 CG ASN A 26 -15.455 1.608 0.746 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.577 1.684 0.247 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.212 0.918 1.849 1.00 0.00 N ATOM 0 H ASN A 26 -12.192 0.725 -0.286 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.693 1.312 -1.745 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.441 2.315 0.827 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.535 3.362 -0.055 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -15.970 0.423 2.318 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.266 0.881 2.230 1.00 0.00 H new ATOM 328 N TYR A 27 -11.889 2.455 -2.455 1.00 0.00 N ATOM 329 CA TYR A 27 -11.102 3.436 -3.191 1.00 0.00 C ATOM 330 C TYR A 27 -10.445 2.813 -4.422 1.00 0.00 C ATOM 331 O TYR A 27 -10.690 1.651 -4.749 1.00 0.00 O ATOM 332 CB TYR A 27 -10.029 4.022 -2.279 1.00 0.00 C ATOM 333 CG TYR A 27 -10.572 4.830 -1.120 1.00 0.00 C ATOM 334 CD1 TYR A 27 -10.946 4.214 0.069 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.710 6.208 -1.216 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.440 4.949 1.127 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.202 6.951 -0.159 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.568 6.317 1.008 1.00 0.00 C ATOM 339 OH TYR A 27 -12.059 7.051 2.065 1.00 0.00 O ATOM 0 H TYR A 27 -11.413 1.569 -2.286 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.774 4.225 -3.528 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.419 3.209 -1.886 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.371 4.656 -2.873 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.848 3.143 0.166 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.428 6.708 -2.131 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.725 4.455 2.044 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -11.299 8.023 -0.248 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.085 8.000 1.820 1.00 0.00 H new ATOM 349 N ALA A 28 -9.589 3.586 -5.082 1.00 0.00 N ATOM 350 CA ALA A 28 -8.883 3.114 -6.267 1.00 0.00 C ATOM 351 C ALA A 28 -7.412 2.843 -5.957 1.00 0.00 C ATOM 352 O ALA A 28 -6.861 1.821 -6.369 1.00 0.00 O ATOM 353 CB ALA A 28 -9.008 4.124 -7.398 1.00 0.00 C ATOM 0 H ALA A 28 -9.367 4.545 -4.815 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.342 2.177 -6.582 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.475 3.756 -8.275 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.060 4.265 -7.645 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.578 5.076 -7.085 1.00 0.00 H new ATOM 359 N SER A 29 -6.786 3.746 -5.208 1.00 0.00 N ATOM 360 CA SER A 29 -5.382 3.597 -4.835 1.00 0.00 C ATOM 361 C SER A 29 -5.084 4.355 -3.545 1.00 0.00 C ATOM 362 O SER A 29 -5.961 5.027 -3.001 1.00 0.00 O ATOM 363 CB SER A 29 -4.474 4.103 -5.961 1.00 0.00 C ATOM 364 OG SER A 29 -5.207 4.862 -6.912 1.00 0.00 O ATOM 0 H SER A 29 -7.229 4.590 -4.847 1.00 0.00 H new ATOM 0 HA SER A 29 -5.184 2.538 -4.670 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.676 4.715 -5.541 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.999 3.256 -6.456 1.00 0.00 H new ATOM 0 HG SER A 29 -4.603 5.173 -7.618 1.00 0.00 H new ATOM 370 N HIS A 30 -3.865 4.202 -3.038 1.00 0.00 N ATOM 371 CA HIS A 30 -3.451 4.852 -1.798 1.00 0.00 C ATOM 372 C HIS A 30 -1.958 5.186 -1.828 1.00 0.00 C ATOM 373 O HIS A 30 -1.244 4.787 -2.750 1.00 0.00 O ATOM 374 CB HIS A 30 -3.758 3.950 -0.600 1.00 0.00 C ATOM 375 CG HIS A 30 -3.155 2.585 -0.704 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.691 1.559 -1.458 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.022 2.092 -0.157 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.879 0.501 -1.349 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.869 0.787 -0.575 1.00 0.00 N ATOM 0 H HIS A 30 -3.141 3.629 -3.471 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.011 5.782 -1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.393 4.430 0.308 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.839 3.853 -0.497 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.553 1.601 -2.002 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.350 2.629 0.497 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.037 -0.452 -1.832 1.00 0.00 H new ATOM 387 N ARG A 31 -1.496 5.923 -0.818 1.00 0.00 N ATOM 388 CA ARG A 31 -0.092 6.317 -0.726 1.00 0.00 C ATOM 389 C ARG A 31 0.447 6.099 0.690 1.00 0.00 C ATOM 390 O ARG A 31 1.530 6.574 1.029 1.00 0.00 O ATOM 391 CB ARG A 31 0.085 7.794 -1.105 1.00 0.00 C ATOM 392 CG ARG A 31 -0.337 8.130 -2.526 1.00 0.00 C ATOM 393 CD ARG A 31 0.739 7.766 -3.533 1.00 0.00 C ATOM 394 NE ARG A 31 0.232 6.859 -4.560 1.00 0.00 N ATOM 395 CZ ARG A 31 -0.405 7.253 -5.664 1.00 0.00 C ATOM 396 NH1 ARG A 31 -0.566 8.548 -5.930 1.00 0.00 N ATOM 397 NH2 ARG A 31 -0.860 6.343 -6.513 1.00 0.00 N ATOM 0 H ARG A 31 -2.077 6.260 -0.050 1.00 0.00 H new ATOM 0 HA ARG A 31 0.467 5.693 -1.423 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.493 8.406 -0.413 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.132 8.067 -0.975 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.257 7.597 -2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.557 9.195 -2.598 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.119 8.673 -4.004 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.578 7.299 -3.017 1.00 0.00 H new ATOM 0 HE ARG A 31 0.374 5.858 -4.424 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.201 9.250 -5.287 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.055 8.838 -6.777 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.722 5.351 -6.320 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.348 6.635 -7.360 1.00 0.00 H new ATOM 411 N SER A 32 -0.331 5.427 1.534 1.00 0.00 N ATOM 412 CA SER A 32 0.064 5.200 2.922 1.00 0.00 C ATOM 413 C SER A 32 -0.100 3.731 3.307 1.00 0.00 C ATOM 414 O SER A 32 -0.660 2.944 2.547 1.00 0.00 O ATOM 415 CB SER A 32 -0.769 6.083 3.848 1.00 0.00 C ATOM 416 OG SER A 32 -1.327 7.179 3.139 1.00 0.00 O ATOM 0 H SER A 32 -1.237 5.031 1.283 1.00 0.00 H new ATOM 0 HA SER A 32 1.117 5.460 3.026 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.567 5.493 4.299 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.146 6.452 4.663 1.00 0.00 H new ATOM 0 HG SER A 32 -1.858 7.729 3.752 1.00 0.00 H new ATOM 422 N LEU A 33 0.423 3.360 4.477 1.00 0.00 N ATOM 423 CA LEU A 33 0.386 1.971 4.935 1.00 0.00 C ATOM 424 C LEU A 33 -0.991 1.587 5.479 1.00 0.00 C ATOM 425 O LEU A 33 -1.174 0.476 5.989 1.00 0.00 O ATOM 426 CB LEU A 33 1.423 1.746 6.042 1.00 0.00 C ATOM 427 CG LEU A 33 2.881 1.995 5.655 1.00 0.00 C ATOM 428 CD1 LEU A 33 3.584 2.798 6.737 1.00 0.00 C ATOM 429 CD2 LEU A 33 3.598 0.679 5.419 1.00 0.00 C ATOM 0 H LEU A 33 0.878 4.003 5.125 1.00 0.00 H new ATOM 0 HA LEU A 33 0.611 1.347 4.070 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.175 2.395 6.882 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.332 0.719 6.395 1.00 0.00 H new ATOM 0 HG LEU A 33 2.902 2.569 4.729 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.621 2.968 6.448 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.081 3.757 6.863 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.555 2.246 7.677 1.00 0.00 H new ATOM 0 HD21 LEU A 33 4.635 0.874 5.144 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.570 0.081 6.330 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.105 0.136 4.613 1.00 0.00 H new ATOM 441 N SER A 34 -1.926 2.524 5.449 1.00 0.00 N ATOM 442 CA SER A 34 -3.246 2.309 6.021 1.00 0.00 C ATOM 443 C SER A 34 -4.162 1.533 5.074 1.00 0.00 C ATOM 444 O SER A 34 -4.787 0.548 5.471 1.00 0.00 O ATOM 445 CB SER A 34 -3.878 3.655 6.367 1.00 0.00 C ATOM 446 OG SER A 34 -2.924 4.703 6.278 1.00 0.00 O ATOM 0 H SER A 34 -1.794 3.446 5.032 1.00 0.00 H new ATOM 0 HA SER A 34 -3.125 1.710 6.923 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.708 3.856 5.690 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.291 3.619 7.375 1.00 0.00 H new ATOM 0 HG SER A 34 -3.352 5.555 6.502 1.00 0.00 H new ATOM 452 N GLY A 35 -4.295 2.020 3.847 1.00 0.00 N ATOM 453 CA GLY A 35 -5.235 1.429 2.910 1.00 0.00 C ATOM 454 C GLY A 35 -4.639 0.318 2.068 1.00 0.00 C ATOM 455 O GLY A 35 -5.061 0.108 0.933 1.00 0.00 O ATOM 0 H GLY A 35 -3.769 2.814 3.482 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -6.088 1.036 3.464 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.616 2.209 2.250 1.00 0.00 H new ATOM 459 N CYS A 36 -3.692 -0.416 2.632 1.00 0.00 N ATOM 460 CA CYS A 36 -3.057 -1.520 1.932 1.00 0.00 C ATOM 461 C CYS A 36 -3.939 -2.765 1.926 1.00 0.00 C ATOM 462 O CYS A 36 -4.151 -3.384 2.967 1.00 0.00 O ATOM 463 CB CYS A 36 -1.718 -1.848 2.592 1.00 0.00 C ATOM 464 SG CYS A 36 -0.410 -0.638 2.237 1.00 0.00 S ATOM 0 H CYS A 36 -3.345 -0.265 3.579 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.899 -1.212 0.898 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.861 -1.909 3.671 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.390 -2.832 2.258 1.00 0.00 H new ATOM 469 N PRO A 37 -4.380 -3.205 0.736 1.00 0.00 N ATOM 470 CA PRO A 37 -5.118 -4.459 0.593 1.00 0.00 C ATOM 471 C PRO A 37 -4.200 -5.656 0.817 1.00 0.00 C ATOM 472 O PRO A 37 -4.636 -6.715 1.266 1.00 0.00 O ATOM 473 CB PRO A 37 -5.621 -4.419 -0.848 1.00 0.00 C ATOM 474 CG PRO A 37 -4.656 -3.544 -1.571 1.00 0.00 C ATOM 475 CD PRO A 37 -4.132 -2.555 -0.562 1.00 0.00 C ATOM 0 HA PRO A 37 -5.925 -4.562 1.319 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.650 -5.418 -1.283 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.633 -4.018 -0.901 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.842 -4.132 -1.995 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.144 -3.031 -2.399 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.071 -2.356 -0.712 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.649 -1.598 -0.635 1.00 0.00 H new ATOM 483 N ARG A 38 -2.903 -5.408 0.675 1.00 0.00 N ATOM 484 CA ARG A 38 -1.886 -6.391 1.011 1.00 0.00 C ATOM 485 C ARG A 38 -1.316 -6.062 2.383 1.00 0.00 C ATOM 486 O ARG A 38 -0.097 -5.961 2.555 1.00 0.00 O ATOM 487 CB ARG A 38 -0.766 -6.393 -0.031 1.00 0.00 C ATOM 488 CG ARG A 38 -1.152 -7.047 -1.339 1.00 0.00 C ATOM 489 CD ARG A 38 -0.894 -6.113 -2.502 1.00 0.00 C ATOM 490 NE ARG A 38 -2.070 -5.970 -3.356 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.480 -4.816 -3.879 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.938 -3.668 -3.484 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.475 -4.803 -4.758 1.00 0.00 N ATOM 0 H ARG A 38 -2.531 -4.525 0.326 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.339 -7.382 1.023 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.461 -5.365 -0.225 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.101 -6.910 0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.584 -7.967 -1.473 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.206 -7.324 -1.316 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.599 -5.134 -2.123 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.060 -6.491 -3.093 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.612 -6.808 -3.565 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.203 -3.668 -2.776 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.257 -2.788 -3.889 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.925 -5.676 -5.032 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.790 -3.920 -5.159 1.00 0.00 H new ATOM 507 N ALA A 39 -2.220 -5.714 3.291 1.00 0.00 N ATOM 508 CA ALA A 39 -1.864 -5.224 4.617 1.00 0.00 C ATOM 509 C ALA A 39 -0.751 -6.043 5.254 1.00 0.00 C ATOM 510 O ALA A 39 -0.893 -7.247 5.481 1.00 0.00 O ATOM 511 CB ALA A 39 -3.086 -5.201 5.516 1.00 0.00 C ATOM 0 H ALA A 39 -3.226 -5.764 3.127 1.00 0.00 H new ATOM 0 HA ALA A 39 -1.488 -4.208 4.497 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -2.805 -4.833 6.503 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -3.842 -4.544 5.086 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -3.490 -6.209 5.606 1.00 0.00 H new ATOM 517 N LYS A 40 0.360 -5.363 5.493 1.00 0.00 N ATOM 518 CA LYS A 40 1.553 -5.951 6.084 1.00 0.00 C ATOM 519 C LYS A 40 1.220 -6.760 7.335 1.00 0.00 C ATOM 520 O LYS A 40 0.378 -6.364 8.143 1.00 0.00 O ATOM 521 CB LYS A 40 2.557 -4.841 6.423 1.00 0.00 C ATOM 522 CG LYS A 40 2.081 -3.867 7.501 1.00 0.00 C ATOM 523 CD LYS A 40 1.103 -2.824 6.962 1.00 0.00 C ATOM 524 CE LYS A 40 1.627 -2.147 5.705 1.00 0.00 C ATOM 525 NZ LYS A 40 0.544 -1.475 4.929 1.00 0.00 N ATOM 0 H LYS A 40 0.460 -4.371 5.278 1.00 0.00 H new ATOM 0 HA LYS A 40 1.992 -6.635 5.358 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.490 -5.299 6.751 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.779 -4.279 5.516 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.603 -4.426 8.305 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.944 -3.361 7.934 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.147 -3.301 6.745 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.917 -2.071 7.728 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.384 -1.412 5.980 1.00 0.00 H new ATOM 0 HE3 LYS A 40 2.117 -2.888 5.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 0.931 -1.116 4.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.215 -2.157 4.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 0.161 -0.682 5.483 1.00 0.00 H new ATOM 539 N LYS A 41 1.862 -7.908 7.472 1.00 0.00 N ATOM 540 CA LYS A 41 1.616 -8.790 8.604 1.00 0.00 C ATOM 541 C LYS A 41 2.928 -9.356 9.130 1.00 0.00 C ATOM 542 O LYS A 41 3.341 -9.061 10.251 1.00 0.00 O ATOM 543 CB LYS A 41 0.680 -9.934 8.202 1.00 0.00 C ATOM 544 CG LYS A 41 -0.796 -9.605 8.360 1.00 0.00 C ATOM 545 CD LYS A 41 -1.532 -10.701 9.111 1.00 0.00 C ATOM 546 CE LYS A 41 -3.004 -10.366 9.271 1.00 0.00 C ATOM 547 NZ LYS A 41 -3.315 -9.872 10.636 1.00 0.00 N ATOM 0 H LYS A 41 2.559 -8.253 6.812 1.00 0.00 H new ATOM 0 HA LYS A 41 1.140 -8.208 9.393 1.00 0.00 H new ATOM 0 HB2 LYS A 41 0.874 -10.201 7.163 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.914 -10.811 8.806 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.905 -8.661 8.893 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.247 -9.470 7.377 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.428 -11.645 8.576 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.079 -10.839 10.093 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -3.286 -9.610 8.538 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.603 -11.252 9.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.330 -9.655 10.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -3.070 -10.603 11.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.763 -9.012 10.828 1.00 0.00 H new ATOM 561 N SER A 42 3.594 -10.143 8.294 1.00 0.00 N ATOM 562 CA SER A 42 4.865 -10.753 8.651 1.00 0.00 C ATOM 563 C SER A 42 5.988 -9.718 8.649 1.00 0.00 C ATOM 564 O SER A 42 7.019 -9.901 9.300 1.00 0.00 O ATOM 565 CB SER A 42 5.172 -11.877 7.666 1.00 0.00 C ATOM 566 OG SER A 42 4.019 -12.192 6.897 1.00 0.00 O ATOM 0 H SER A 42 3.269 -10.374 7.355 1.00 0.00 H new ATOM 0 HA SER A 42 4.794 -11.160 9.660 1.00 0.00 H new ATOM 0 HB2 SER A 42 5.986 -11.578 7.006 1.00 0.00 H new ATOM 0 HB3 SER A 42 5.508 -12.761 8.207 1.00 0.00 H new ATOM 0 HG SER A 42 4.021 -11.663 6.072 1.00 0.00 H new ATOM 572 N GLY A 43 5.768 -8.621 7.940 1.00 0.00 N ATOM 573 CA GLY A 43 6.744 -7.553 7.883 1.00 0.00 C ATOM 574 C GLY A 43 6.173 -6.318 7.223 1.00 0.00 C ATOM 575 O GLY A 43 5.499 -6.419 6.196 1.00 0.00 O ATOM 0 H GLY A 43 4.921 -8.451 7.398 1.00 0.00 H new ATOM 0 HA2 GLY A 43 7.076 -7.308 8.892 1.00 0.00 H new ATOM 0 HA3 GLY A 43 7.622 -7.889 7.331 1.00 0.00 H new ATOM 579 N LEU A 44 6.382 -5.160 7.837 1.00 0.00 N ATOM 580 CA LEU A 44 5.830 -3.922 7.306 1.00 0.00 C ATOM 581 C LEU A 44 6.614 -3.464 6.082 1.00 0.00 C ATOM 582 O LEU A 44 6.076 -3.427 4.974 1.00 0.00 O ATOM 583 CB LEU A 44 5.804 -2.809 8.364 1.00 0.00 C ATOM 584 CG LEU A 44 6.626 -3.067 9.627 1.00 0.00 C ATOM 585 CD1 LEU A 44 7.446 -1.836 9.983 1.00 0.00 C ATOM 586 CD2 LEU A 44 5.717 -3.454 10.785 1.00 0.00 C ATOM 0 H LEU A 44 6.924 -5.053 8.694 1.00 0.00 H new ATOM 0 HA LEU A 44 4.801 -4.127 7.012 1.00 0.00 H new ATOM 0 HB2 LEU A 44 6.162 -1.888 7.903 1.00 0.00 H new ATOM 0 HB3 LEU A 44 4.768 -2.637 8.657 1.00 0.00 H new ATOM 0 HG LEU A 44 7.308 -3.895 9.434 1.00 0.00 H new ATOM 0 HD11 LEU A 44 8.026 -2.034 10.884 1.00 0.00 H new ATOM 0 HD12 LEU A 44 8.121 -1.599 9.161 1.00 0.00 H new ATOM 0 HD13 LEU A 44 6.778 -0.993 10.159 1.00 0.00 H new ATOM 0 HD21 LEU A 44 6.319 -3.634 11.676 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.012 -2.646 10.980 1.00 0.00 H new ATOM 0 HD23 LEU A 44 5.168 -4.360 10.529 1.00 0.00 H new ATOM 598 N ARG A 45 7.902 -3.191 6.267 1.00 0.00 N ATOM 599 CA ARG A 45 8.768 -2.804 5.160 1.00 0.00 C ATOM 600 C ARG A 45 10.217 -3.151 5.465 1.00 0.00 C ATOM 601 O ARG A 45 11.019 -2.285 5.815 1.00 0.00 O ATOM 602 CB ARG A 45 8.650 -1.305 4.847 1.00 0.00 C ATOM 603 CG ARG A 45 8.308 -0.431 6.041 1.00 0.00 C ATOM 604 CD ARG A 45 7.364 0.688 5.639 1.00 0.00 C ATOM 605 NE ARG A 45 7.863 2.004 6.035 1.00 0.00 N ATOM 606 CZ ARG A 45 8.144 2.988 5.175 1.00 0.00 C ATOM 607 NH1 ARG A 45 8.096 2.770 3.863 1.00 0.00 N ATOM 608 NH2 ARG A 45 8.491 4.183 5.630 1.00 0.00 N ATOM 0 H ARG A 45 8.368 -3.231 7.173 1.00 0.00 H new ATOM 0 HA ARG A 45 8.441 -3.363 4.283 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.593 -0.962 4.421 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.886 -1.167 4.082 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.848 -1.038 6.821 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.221 -0.009 6.462 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.218 0.667 4.559 1.00 0.00 H new ATOM 0 HD3 ARG A 45 6.389 0.519 6.096 1.00 0.00 H new ATOM 0 HE ARG A 45 8.006 2.182 7.029 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.844 1.848 3.508 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.312 3.525 3.212 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.543 4.351 6.635 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.706 4.935 4.976 1.00 0.00 H new ATOM 622 N VAL A 46 10.557 -4.417 5.295 1.00 0.00 N ATOM 623 CA VAL A 46 11.923 -4.865 5.505 1.00 0.00 C ATOM 624 C VAL A 46 12.719 -4.746 4.213 1.00 0.00 C ATOM 625 O VAL A 46 12.094 -4.615 3.135 1.00 0.00 O ATOM 626 CB VAL A 46 11.989 -6.320 6.021 1.00 0.00 C ATOM 627 CG1 VAL A 46 12.006 -6.348 7.544 1.00 0.00 C ATOM 628 CG2 VAL A 46 10.832 -7.151 5.480 1.00 0.00 C ATOM 629 OXT VAL A 46 13.964 -4.760 4.273 1.00 0.00 O ATOM 0 H VAL A 46 9.908 -5.151 5.013 1.00 0.00 H new ATOM 0 HA VAL A 46 12.357 -4.221 6.270 1.00 0.00 H new ATOM 0 HB VAL A 46 12.916 -6.763 5.657 1.00 0.00 H new ATOM 0 HG11 VAL A 46 12.053 -7.381 7.888 1.00 0.00 H new ATOM 0 HG12 VAL A 46 12.878 -5.804 7.908 1.00 0.00 H new ATOM 0 HG13 VAL A 46 11.100 -5.879 7.927 1.00 0.00 H new ATOM 0 HG21 VAL A 46 10.906 -8.170 5.861 1.00 0.00 H new ATOM 0 HG22 VAL A 46 9.887 -6.712 5.801 1.00 0.00 H new ATOM 0 HG23 VAL A 46 10.874 -7.167 4.391 1.00 0.00 H new TER 639 VAL A 46 HETATM 640 ZN ZN A 47 -0.384 -0.333 -0.060 1.00 0.00 ZN