USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 485 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 51 THR OG1 : rot -21:sc= 1.2 USER MOD Set 1.2: A 53 ASN : amide:sc= -0.917 K(o=0.11,f=3.7) USER MOD Set 1.3: A 58 SER OG : rot 57:sc= -0.171 USER MOD Set 2.1: A 30 HIS : no HD1:sc= 0.885 K(o=2,f=-4.7) USER MOD Set 2.2: A 33 LYS NZ :NH3+ -178:sc= 1.14 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.457 K(o=-0.46,f=-2.5!) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0922 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.0234 K(o=-0.023,f=-1.2) USER MOD Single : A 26 ASN : amide:sc= -0.0145 X(o=-0.015,f=0) USER MOD Single : A 28 TYR OH : rot 43:sc= 0.0291 USER MOD Single : A 36 ASN : amide:sc=-0.00461 X(o=-0.0046,f=-0.0046) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -0.0196 K(o=-0.02,f=-1.3!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N ASN A 4 0.244 2.565 10.713 1.00 0.00 N ATOM 48 CA ASN A 4 -0.184 1.316 10.097 1.00 0.00 C ATOM 49 C ASN A 4 -1.121 1.581 8.921 1.00 0.00 C ATOM 50 O ASN A 4 -1.541 2.714 8.693 1.00 0.00 O ATOM 51 CB ASN A 4 -0.850 0.398 11.106 1.00 0.00 C ATOM 52 CG ASN A 4 -2.068 0.995 11.755 1.00 0.00 C ATOM 53 OD1 ASN A 4 -3.002 1.440 11.077 1.00 0.00 O ATOM 54 ND2 ASN A 4 -2.028 1.082 13.060 1.00 0.00 N ATOM 0 HA ASN A 4 0.709 0.815 9.724 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -1.132 -0.530 10.609 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.128 0.138 11.880 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.791 1.533 13.565 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.234 0.698 13.573 1.00 0.00 H new ATOM 61 N GLY A 5 -1.442 0.526 8.178 1.00 0.00 N ATOM 62 CA GLY A 5 -2.348 0.661 7.052 1.00 0.00 C ATOM 63 C GLY A 5 -3.130 -0.610 6.782 1.00 0.00 C ATOM 64 O GLY A 5 -2.897 -1.638 7.418 1.00 0.00 O ATOM 0 H GLY A 5 -1.091 -0.419 8.335 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -3.043 1.478 7.245 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.779 0.930 6.162 1.00 0.00 H new ATOM 68 N THR A 6 -4.062 -0.539 5.836 1.00 0.00 N ATOM 69 CA THR A 6 -4.907 -1.680 5.509 1.00 0.00 C ATOM 70 C THR A 6 -4.943 -1.925 4.006 1.00 0.00 C ATOM 71 O THR A 6 -5.171 -1.003 3.222 1.00 0.00 O ATOM 72 CB THR A 6 -6.345 -1.484 6.023 1.00 0.00 C ATOM 73 OG1 THR A 6 -6.330 -1.338 7.449 1.00 0.00 O ATOM 74 CG2 THR A 6 -7.213 -2.675 5.648 1.00 0.00 C ATOM 0 H THR A 6 -4.250 0.297 5.283 1.00 0.00 H new ATOM 0 HA THR A 6 -4.470 -2.547 6.005 1.00 0.00 H new ATOM 0 HB THR A 6 -6.760 -0.587 5.563 1.00 0.00 H new ATOM 0 HG1 THR A 6 -7.246 -1.212 7.775 1.00 0.00 H new ATOM 0 HG21 THR A 6 -8.226 -2.519 6.020 1.00 0.00 H new ATOM 0 HG22 THR A 6 -7.237 -2.781 4.563 1.00 0.00 H new ATOM 0 HG23 THR A 6 -6.800 -3.581 6.092 1.00 0.00 H new ATOM 82 N ILE A 7 -4.719 -3.173 3.608 1.00 0.00 N ATOM 83 CA ILE A 7 -4.893 -3.575 2.218 1.00 0.00 C ATOM 84 C ILE A 7 -6.292 -4.129 1.976 1.00 0.00 C ATOM 85 O ILE A 7 -6.755 -5.013 2.699 1.00 0.00 O ATOM 86 CB ILE A 7 -3.853 -4.631 1.801 1.00 0.00 C ATOM 87 CG1 ILE A 7 -2.438 -4.051 1.893 1.00 0.00 C ATOM 88 CG2 ILE A 7 -4.136 -5.129 0.392 1.00 0.00 C ATOM 89 CD1 ILE A 7 -1.345 -5.083 1.732 1.00 0.00 C ATOM 0 H ILE A 7 -4.416 -3.923 4.229 1.00 0.00 H new ATOM 0 HA ILE A 7 -4.751 -2.680 1.612 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.924 -5.477 2.485 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -2.318 -3.286 1.126 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -2.320 -3.557 2.857 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -3.391 -5.875 0.113 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -5.129 -5.577 0.357 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -4.091 -4.293 -0.306 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -0.372 -4.598 1.809 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.438 -5.836 2.515 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.436 -5.560 0.756 1.00 0.00 H new ATOM 101 N THR A 8 -6.964 -3.605 0.956 1.00 0.00 N ATOM 102 CA THR A 8 -8.340 -3.986 0.669 1.00 0.00 C ATOM 103 C THR A 8 -8.394 -5.186 -0.270 1.00 0.00 C ATOM 104 O THR A 8 -9.121 -6.149 -0.023 1.00 0.00 O ATOM 105 CB THR A 8 -9.132 -2.822 0.045 1.00 0.00 C ATOM 106 OG1 THR A 8 -8.526 -2.440 -1.196 1.00 0.00 O ATOM 107 CG2 THR A 8 -9.150 -1.627 0.985 1.00 0.00 C ATOM 0 H THR A 8 -6.576 -2.914 0.314 1.00 0.00 H new ATOM 0 HA THR A 8 -8.797 -4.252 1.622 1.00 0.00 H new ATOM 0 HB THR A 8 -10.157 -3.150 -0.129 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.032 -1.700 -1.593 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.714 -0.813 0.528 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.621 -1.911 1.926 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.128 -1.298 1.175 1.00 0.00 H new ATOM 115 N THR A 9 -7.620 -5.124 -1.350 1.00 0.00 N ATOM 116 CA THR A 9 -7.459 -6.263 -2.242 1.00 0.00 C ATOM 117 C THR A 9 -5.999 -6.451 -2.636 1.00 0.00 C ATOM 118 O THR A 9 -5.249 -5.482 -2.754 1.00 0.00 O ATOM 119 CB THR A 9 -8.310 -6.108 -3.516 1.00 0.00 C ATOM 120 OG1 THR A 9 -7.881 -4.948 -4.241 1.00 0.00 O ATOM 121 CG2 THR A 9 -9.782 -5.962 -3.160 1.00 0.00 C ATOM 0 H THR A 9 -7.095 -4.295 -1.627 1.00 0.00 H new ATOM 0 HA THR A 9 -7.800 -7.142 -1.695 1.00 0.00 H new ATOM 0 HB THR A 9 -8.182 -6.999 -4.131 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.422 -4.851 -5.052 1.00 0.00 H new ATOM 0 HG21 THR A 9 -10.368 -5.854 -4.073 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.115 -6.847 -2.618 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.919 -5.080 -2.534 1.00 0.00 H new ATOM 129 N TRP A 10 -5.603 -7.703 -2.839 1.00 0.00 N ATOM 130 CA TRP A 10 -4.226 -8.018 -3.205 1.00 0.00 C ATOM 131 C TRP A 10 -4.163 -9.296 -4.035 1.00 0.00 C ATOM 132 O TRP A 10 -4.628 -10.351 -3.604 1.00 0.00 O ATOM 133 CB TRP A 10 -3.359 -8.159 -1.953 1.00 0.00 C ATOM 134 CG TRP A 10 -1.916 -8.437 -2.252 1.00 0.00 C ATOM 135 CD1 TRP A 10 -0.994 -7.547 -2.715 1.00 0.00 C ATOM 136 CD2 TRP A 10 -1.233 -9.688 -2.109 1.00 0.00 C ATOM 137 NE1 TRP A 10 0.223 -8.165 -2.871 1.00 0.00 N ATOM 138 CE2 TRP A 10 0.101 -9.481 -2.503 1.00 0.00 C ATOM 139 CE3 TRP A 10 -1.621 -10.964 -1.684 1.00 0.00 C ATOM 140 CZ2 TRP A 10 1.046 -10.495 -2.488 1.00 0.00 C ATOM 141 CZ3 TRP A 10 -0.673 -11.980 -1.668 1.00 0.00 C ATOM 142 CH2 TRP A 10 0.623 -11.753 -2.058 1.00 0.00 C ATOM 0 H TRP A 10 -6.215 -8.515 -2.757 1.00 0.00 H new ATOM 0 HA TRP A 10 -3.840 -7.197 -3.809 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.430 -7.243 -1.367 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -3.755 -8.965 -1.335 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.191 -6.507 -2.928 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.077 -7.719 -3.205 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.638 -11.155 -1.374 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 2.066 -10.319 -2.796 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -0.962 -12.968 -1.342 1.00 0.00 H new ATOM 0 HH2 TRP A 10 1.332 -12.567 -2.031 1.00 0.00 H new ATOM 153 N PHE A 11 -3.583 -9.195 -5.226 1.00 0.00 N ATOM 154 CA PHE A 11 -3.501 -10.332 -6.134 1.00 0.00 C ATOM 155 C PHE A 11 -2.045 -10.696 -6.419 1.00 0.00 C ATOM 156 O PHE A 11 -1.346 -9.986 -7.143 1.00 0.00 O ATOM 157 CB PHE A 11 -4.235 -10.029 -7.442 1.00 0.00 C ATOM 158 CG PHE A 11 -5.693 -9.716 -7.258 1.00 0.00 C ATOM 159 CD1 PHE A 11 -6.111 -8.418 -7.006 1.00 0.00 C ATOM 160 CD2 PHE A 11 -6.648 -10.718 -7.337 1.00 0.00 C ATOM 161 CE1 PHE A 11 -7.453 -8.128 -6.837 1.00 0.00 C ATOM 162 CE2 PHE A 11 -7.989 -10.432 -7.169 1.00 0.00 C ATOM 163 CZ PHE A 11 -8.391 -9.135 -6.919 1.00 0.00 C ATOM 0 H PHE A 11 -3.163 -8.337 -5.585 1.00 0.00 H new ATOM 0 HA PHE A 11 -3.981 -11.184 -5.652 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.750 -9.185 -7.933 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.138 -10.885 -8.110 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.381 -7.625 -6.941 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.340 -11.734 -7.532 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.766 -7.113 -6.641 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -8.722 -11.222 -7.233 1.00 0.00 H new ATOM 0 HZ PHE A 11 -9.439 -8.910 -6.788 1.00 0.00 H new ATOM 173 N LYS A 12 -1.595 -11.805 -5.844 1.00 0.00 N ATOM 174 CA LYS A 12 -0.201 -12.214 -5.957 1.00 0.00 C ATOM 175 C LYS A 12 0.169 -12.495 -7.410 1.00 0.00 C ATOM 176 O LYS A 12 1.170 -11.989 -7.915 1.00 0.00 O ATOM 177 CB LYS A 12 0.068 -13.449 -5.094 1.00 0.00 C ATOM 178 CG LYS A 12 1.520 -13.905 -5.083 1.00 0.00 C ATOM 179 CD LYS A 12 1.716 -15.108 -4.172 1.00 0.00 C ATOM 180 CE LYS A 12 3.159 -15.589 -4.192 1.00 0.00 C ATOM 181 NZ LYS A 12 3.353 -16.802 -3.353 1.00 0.00 N ATOM 0 H LYS A 12 -2.176 -12.438 -5.294 1.00 0.00 H new ATOM 0 HA LYS A 12 0.421 -11.394 -5.598 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.241 -13.236 -4.071 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.555 -14.269 -5.451 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.831 -14.159 -6.096 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.158 -13.086 -4.750 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.433 -14.845 -3.153 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.057 -15.917 -4.487 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.454 -15.807 -5.218 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.812 -14.793 -3.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 4.349 -17.097 -3.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 3.096 -16.588 -2.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.750 -17.571 -3.709 1.00 0.00 H new ATOM 195 N ASP A 13 -0.647 -13.305 -8.076 1.00 0.00 N ATOM 196 CA ASP A 13 -0.325 -13.780 -9.416 1.00 0.00 C ATOM 197 C ASP A 13 -0.420 -12.644 -10.432 1.00 0.00 C ATOM 198 O ASP A 13 0.265 -12.653 -11.454 1.00 0.00 O ATOM 199 CB ASP A 13 -1.255 -14.927 -9.818 1.00 0.00 C ATOM 200 CG ASP A 13 -0.973 -16.244 -9.107 1.00 0.00 C ATOM 201 OD1 ASP A 13 0.062 -16.355 -8.494 1.00 0.00 O ATOM 202 OD2 ASP A 13 -1.856 -17.066 -9.049 1.00 0.00 O ATOM 0 H ASP A 13 -1.536 -13.646 -7.710 1.00 0.00 H new ATOM 0 HA ASP A 13 0.701 -14.149 -9.406 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.285 -14.632 -9.615 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -1.174 -15.084 -10.894 1.00 0.00 H new ATOM 207 N LYS A 14 -1.274 -11.669 -10.143 1.00 0.00 N ATOM 208 CA LYS A 14 -1.531 -10.576 -11.073 1.00 0.00 C ATOM 209 C LYS A 14 -0.694 -9.351 -10.716 1.00 0.00 C ATOM 210 O LYS A 14 -0.508 -8.453 -11.536 1.00 0.00 O ATOM 211 CB LYS A 14 -3.017 -10.216 -11.082 1.00 0.00 C ATOM 212 CG LYS A 14 -3.932 -11.340 -11.550 1.00 0.00 C ATOM 213 CD LYS A 14 -5.383 -10.884 -11.607 1.00 0.00 C ATOM 214 CE LYS A 14 -6.293 -11.994 -12.112 1.00 0.00 C ATOM 215 NZ LYS A 14 -7.711 -11.554 -12.200 1.00 0.00 N ATOM 0 H LYS A 14 -1.801 -11.613 -9.271 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.246 -10.909 -12.071 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.313 -9.918 -10.076 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.165 -9.350 -11.728 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.617 -11.682 -12.536 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.842 -12.190 -10.874 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.706 -10.569 -10.615 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.468 -10.016 -12.261 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.954 -12.323 -13.094 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -6.221 -12.854 -11.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.297 -12.339 -12.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.044 -11.264 -11.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.785 -10.750 -12.856 1.00 0.00 H new ATOM 229 N GLY A 15 -0.191 -9.322 -9.485 1.00 0.00 N ATOM 230 CA GLY A 15 0.712 -8.261 -9.078 1.00 0.00 C ATOM 231 C GLY A 15 -0.007 -6.951 -8.829 1.00 0.00 C ATOM 232 O GLY A 15 0.471 -5.887 -9.225 1.00 0.00 O ATOM 0 H GLY A 15 -0.393 -10.014 -8.763 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.236 -8.562 -8.171 1.00 0.00 H new ATOM 0 HA3 GLY A 15 1.468 -8.116 -9.850 1.00 0.00 H new ATOM 236 N PHE A 16 -1.161 -7.025 -8.173 1.00 0.00 N ATOM 237 CA PHE A 16 -1.900 -5.830 -7.786 1.00 0.00 C ATOM 238 C PHE A 16 -2.085 -5.769 -6.274 1.00 0.00 C ATOM 239 O PHE A 16 -2.276 -6.793 -5.619 1.00 0.00 O ATOM 240 CB PHE A 16 -3.259 -5.789 -8.487 1.00 0.00 C ATOM 241 CG PHE A 16 -3.169 -5.615 -9.976 1.00 0.00 C ATOM 242 CD1 PHE A 16 -3.139 -4.350 -10.542 1.00 0.00 C ATOM 243 CD2 PHE A 16 -3.111 -6.719 -10.815 1.00 0.00 C ATOM 244 CE1 PHE A 16 -3.057 -4.189 -11.911 1.00 0.00 C ATOM 245 CE2 PHE A 16 -3.027 -6.561 -12.186 1.00 0.00 C ATOM 246 CZ PHE A 16 -3.000 -5.296 -12.734 1.00 0.00 C ATOM 0 H PHE A 16 -1.604 -7.902 -7.898 1.00 0.00 H new ATOM 0 HA PHE A 16 -1.320 -4.961 -8.095 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.797 -6.712 -8.270 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -3.848 -4.972 -8.070 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -3.180 -3.479 -9.904 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.132 -7.713 -10.392 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -3.037 -3.197 -12.338 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.983 -7.429 -12.828 1.00 0.00 H new ATOM 0 HZ PHE A 16 -2.934 -5.171 -13.805 1.00 0.00 H new ATOM 256 N GLY A 17 -2.025 -4.560 -5.723 1.00 0.00 N ATOM 257 CA GLY A 17 -2.454 -4.347 -4.353 1.00 0.00 C ATOM 258 C GLY A 17 -3.006 -2.953 -4.130 1.00 0.00 C ATOM 259 O GLY A 17 -2.566 -1.993 -4.762 1.00 0.00 O ATOM 0 H GLY A 17 -1.687 -3.725 -6.201 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.216 -5.082 -4.096 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.612 -4.513 -3.681 1.00 0.00 H new ATOM 263 N PHE A 18 -3.977 -2.841 -3.230 1.00 0.00 N ATOM 264 CA PHE A 18 -4.622 -1.561 -2.955 1.00 0.00 C ATOM 265 C PHE A 18 -4.713 -1.309 -1.452 1.00 0.00 C ATOM 266 O PHE A 18 -4.952 -2.230 -0.671 1.00 0.00 O ATOM 267 CB PHE A 18 -6.016 -1.518 -3.584 1.00 0.00 C ATOM 268 CG PHE A 18 -6.004 -1.571 -5.086 1.00 0.00 C ATOM 269 CD1 PHE A 18 -5.973 -2.788 -5.751 1.00 0.00 C ATOM 270 CD2 PHE A 18 -6.026 -0.405 -5.835 1.00 0.00 C ATOM 271 CE1 PHE A 18 -5.963 -2.837 -7.132 1.00 0.00 C ATOM 272 CE2 PHE A 18 -6.018 -0.452 -7.216 1.00 0.00 C ATOM 273 CZ PHE A 18 -5.986 -1.669 -7.864 1.00 0.00 C ATOM 0 H PHE A 18 -4.335 -3.621 -2.678 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.013 -0.773 -3.398 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -6.602 -2.355 -3.205 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -6.520 -0.606 -3.266 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.957 -3.707 -5.184 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -6.050 0.551 -5.334 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.937 -3.791 -7.638 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.037 0.464 -7.788 1.00 0.00 H new ATOM 0 HZ PHE A 18 -5.979 -1.707 -8.943 1.00 0.00 H new ATOM 283 N ILE A 19 -4.519 -0.056 -1.057 1.00 0.00 N ATOM 284 CA ILE A 19 -4.480 0.302 0.354 1.00 0.00 C ATOM 285 C ILE A 19 -5.503 1.387 0.678 1.00 0.00 C ATOM 286 O ILE A 19 -5.651 2.356 -0.067 1.00 0.00 O ATOM 287 CB ILE A 19 -3.080 0.786 0.775 1.00 0.00 C ATOM 288 CG1 ILE A 19 -2.051 -0.331 0.588 1.00 0.00 C ATOM 289 CG2 ILE A 19 -3.094 1.265 2.218 1.00 0.00 C ATOM 290 CD1 ILE A 19 -0.618 0.124 0.752 1.00 0.00 C ATOM 0 H ILE A 19 -4.386 0.729 -1.695 1.00 0.00 H new ATOM 0 HA ILE A 19 -4.725 -0.601 0.914 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.797 1.625 0.139 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.255 -1.124 1.307 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -2.174 -0.763 -0.405 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -2.097 1.603 2.499 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.799 2.090 2.321 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -3.396 0.446 2.870 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.052 -0.723 0.605 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.395 0.895 0.015 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.477 0.528 1.754 1.00 0.00 H new ATOM 302 N LYS A 20 -6.204 1.219 1.793 1.00 0.00 N ATOM 303 CA LYS A 20 -7.151 2.224 2.261 1.00 0.00 C ATOM 304 C LYS A 20 -6.556 3.042 3.403 1.00 0.00 C ATOM 305 O LYS A 20 -6.191 2.496 4.443 1.00 0.00 O ATOM 306 CB LYS A 20 -8.458 1.565 2.707 1.00 0.00 C ATOM 307 CG LYS A 20 -9.548 2.546 3.117 1.00 0.00 C ATOM 308 CD LYS A 20 -10.801 1.817 3.580 1.00 0.00 C ATOM 309 CE LYS A 20 -11.894 2.796 3.985 1.00 0.00 C ATOM 310 NZ LYS A 20 -13.130 2.098 4.430 1.00 0.00 N ATOM 0 H LYS A 20 -6.134 0.395 2.391 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.365 2.898 1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -8.833 0.943 1.894 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.249 0.902 3.546 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.181 3.187 3.918 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.792 3.195 2.276 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.166 1.172 2.780 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.558 1.171 4.424 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.529 3.435 4.789 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -12.128 3.447 3.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -13.849 2.801 4.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.494 1.508 3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.913 1.497 5.250 1.00 0.00 H new ATOM 324 N ASP A 21 -6.465 4.351 3.201 1.00 0.00 N ATOM 325 CA ASP A 21 -5.797 5.227 4.157 1.00 0.00 C ATOM 326 C ASP A 21 -6.756 5.653 5.264 1.00 0.00 C ATOM 327 O ASP A 21 -7.965 5.444 5.167 1.00 0.00 O ATOM 328 CB ASP A 21 -5.224 6.457 3.451 1.00 0.00 C ATOM 329 CG ASP A 21 -4.087 7.140 4.198 1.00 0.00 C ATOM 330 OD1 ASP A 21 -3.748 6.687 5.267 1.00 0.00 O ATOM 331 OD2 ASP A 21 -3.463 8.003 3.631 1.00 0.00 O ATOM 0 H ASP A 21 -6.845 4.830 2.384 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.976 4.670 4.608 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -4.868 6.161 2.464 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.026 7.179 3.297 1.00 0.00 H new ATOM 336 N GLU A 22 -6.207 6.250 6.318 1.00 0.00 N ATOM 337 CA GLU A 22 -7.024 6.848 7.368 1.00 0.00 C ATOM 338 C GLU A 22 -7.888 7.976 6.809 1.00 0.00 C ATOM 339 O GLU A 22 -8.890 8.359 7.409 1.00 0.00 O ATOM 340 CB GLU A 22 -6.141 7.370 8.504 1.00 0.00 C ATOM 341 CG GLU A 22 -5.485 6.282 9.342 1.00 0.00 C ATOM 342 CD GLU A 22 -4.570 6.869 10.380 1.00 0.00 C ATOM 343 OE1 GLU A 22 -4.401 8.064 10.388 1.00 0.00 O ATOM 344 OE2 GLU A 22 -4.127 6.138 11.234 1.00 0.00 O ATOM 0 H GLU A 22 -5.201 6.332 6.467 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.683 6.075 7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.362 8.004 8.080 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.745 8.000 9.157 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.254 5.682 9.829 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -4.921 5.612 8.694 1.00 0.00 H new ATOM 351 N ASN A 23 -7.490 8.502 5.656 1.00 0.00 N ATOM 352 CA ASN A 23 -8.283 9.511 4.962 1.00 0.00 C ATOM 353 C ASN A 23 -9.368 8.857 4.112 1.00 0.00 C ATOM 354 O ASN A 23 -10.285 9.526 3.638 1.00 0.00 O ATOM 355 CB ASN A 23 -7.412 10.412 4.106 1.00 0.00 C ATOM 356 CG ASN A 23 -6.543 11.347 4.902 1.00 0.00 C ATOM 357 OD1 ASN A 23 -6.842 11.675 6.055 1.00 0.00 O ATOM 358 ND2 ASN A 23 -5.514 11.842 4.262 1.00 0.00 N ATOM 0 H ASN A 23 -6.624 8.247 5.182 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.761 10.130 5.721 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.778 9.793 3.471 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.050 10.998 3.445 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.916 12.533 4.715 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.311 11.537 3.310 1.00 0.00 H new ATOM 365 N GLY A 24 -9.256 7.546 3.924 1.00 0.00 N ATOM 366 CA GLY A 24 -10.305 6.800 3.252 1.00 0.00 C ATOM 367 C GLY A 24 -10.047 6.647 1.767 1.00 0.00 C ATOM 368 O GLY A 24 -10.884 6.118 1.036 1.00 0.00 O ATOM 0 H GLY A 24 -8.458 6.987 4.225 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -10.393 5.813 3.706 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -11.259 7.305 3.402 1.00 0.00 H new ATOM 372 N ASP A 25 -8.886 7.112 1.318 1.00 0.00 N ATOM 373 CA ASP A 25 -8.512 7.009 -0.088 1.00 0.00 C ATOM 374 C ASP A 25 -7.964 5.621 -0.405 1.00 0.00 C ATOM 375 O ASP A 25 -7.179 5.065 0.360 1.00 0.00 O ATOM 376 CB ASP A 25 -7.480 8.081 -0.451 1.00 0.00 C ATOM 377 CG ASP A 25 -8.041 9.494 -0.524 1.00 0.00 C ATOM 378 OD1 ASP A 25 -9.240 9.638 -0.516 1.00 0.00 O ATOM 379 OD2 ASP A 25 -7.272 10.421 -0.429 1.00 0.00 O ATOM 0 H ASP A 25 -8.187 7.564 1.908 1.00 0.00 H new ATOM 0 HA ASP A 25 -9.408 7.170 -0.687 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -6.677 8.059 0.286 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -7.036 7.829 -1.414 1.00 0.00 H new ATOM 384 N ASN A 26 -8.386 5.069 -1.538 1.00 0.00 N ATOM 385 CA ASN A 26 -7.877 3.781 -1.994 1.00 0.00 C ATOM 386 C ASN A 26 -6.766 3.968 -3.023 1.00 0.00 C ATOM 387 O ASN A 26 -7.010 4.419 -4.141 1.00 0.00 O ATOM 388 CB ASN A 26 -8.986 2.916 -2.567 1.00 0.00 C ATOM 389 CG ASN A 26 -10.021 2.512 -1.555 1.00 0.00 C ATOM 390 OD1 ASN A 26 -9.723 1.818 -0.576 1.00 0.00 O ATOM 391 ND2 ASN A 26 -11.249 2.871 -1.830 1.00 0.00 N ATOM 0 H ASN A 26 -9.078 5.493 -2.156 1.00 0.00 H new ATOM 0 HA ASN A 26 -7.464 3.268 -1.125 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.475 3.457 -3.377 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.547 2.019 -3.002 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.014 2.577 -1.223 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.441 3.445 -2.651 1.00 0.00 H new ATOM 398 N ARG A 27 -5.543 3.616 -2.635 1.00 0.00 N ATOM 399 CA ARG A 27 -4.371 3.898 -3.455 1.00 0.00 C ATOM 400 C ARG A 27 -3.712 2.603 -3.923 1.00 0.00 C ATOM 401 O ARG A 27 -3.697 1.607 -3.201 1.00 0.00 O ATOM 402 CB ARG A 27 -3.378 4.807 -2.748 1.00 0.00 C ATOM 403 CG ARG A 27 -3.944 6.145 -2.298 1.00 0.00 C ATOM 404 CD ARG A 27 -2.916 7.154 -1.935 1.00 0.00 C ATOM 405 NE ARG A 27 -3.455 8.423 -1.473 1.00 0.00 N ATOM 406 CZ ARG A 27 -3.650 8.746 -0.179 1.00 0.00 C ATOM 407 NH1 ARG A 27 -3.390 7.886 0.780 1.00 0.00 N ATOM 408 NH2 ARG A 27 -4.135 9.944 0.099 1.00 0.00 N ATOM 0 H ARG A 27 -5.339 3.136 -1.759 1.00 0.00 H new ATOM 0 HA ARG A 27 -4.714 4.441 -4.336 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.985 4.284 -1.877 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.536 4.991 -3.416 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -4.567 6.549 -3.096 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.594 5.981 -1.439 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.277 6.739 -1.155 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.282 7.337 -2.803 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.703 9.118 -2.178 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.035 6.958 0.550 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.543 8.147 1.754 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -4.351 10.595 -0.656 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.294 10.218 1.069 1.00 0.00 H new ATOM 422 N TYR A 28 -3.169 2.627 -5.135 1.00 0.00 N ATOM 423 CA TYR A 28 -2.486 1.464 -5.688 1.00 0.00 C ATOM 424 C TYR A 28 -0.984 1.538 -5.425 1.00 0.00 C ATOM 425 O TYR A 28 -0.373 2.600 -5.541 1.00 0.00 O ATOM 426 CB TYR A 28 -2.753 1.351 -7.190 1.00 0.00 C ATOM 427 CG TYR A 28 -2.016 0.211 -7.860 1.00 0.00 C ATOM 428 CD1 TYR A 28 -2.433 -1.102 -7.693 1.00 0.00 C ATOM 429 CD2 TYR A 28 -0.908 0.452 -8.658 1.00 0.00 C ATOM 430 CE1 TYR A 28 -1.764 -2.146 -8.302 1.00 0.00 C ATOM 431 CE2 TYR A 28 -0.232 -0.584 -9.272 1.00 0.00 C ATOM 432 CZ TYR A 28 -0.663 -1.882 -9.092 1.00 0.00 C ATOM 433 OH TYR A 28 0.006 -2.918 -9.702 1.00 0.00 O ATOM 0 H TYR A 28 -3.189 3.438 -5.753 1.00 0.00 H new ATOM 0 HA TYR A 28 -2.878 0.575 -5.193 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.823 1.223 -7.350 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -2.469 2.287 -7.671 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -3.295 -1.311 -7.077 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -0.568 1.467 -8.802 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.100 -3.163 -8.161 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.630 -0.379 -9.890 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.642 -3.552 -10.073 1.00 0.00 H new ATOM 443 N PHE A 29 -0.396 0.399 -5.070 1.00 0.00 N ATOM 444 CA PHE A 29 1.027 0.338 -4.761 1.00 0.00 C ATOM 445 C PHE A 29 1.691 -0.831 -5.483 1.00 0.00 C ATOM 446 O PHE A 29 1.020 -1.769 -5.917 1.00 0.00 O ATOM 447 CB PHE A 29 1.244 0.220 -3.252 1.00 0.00 C ATOM 448 CG PHE A 29 0.847 -1.114 -2.686 1.00 0.00 C ATOM 449 CD1 PHE A 29 -0.453 -1.348 -2.266 1.00 0.00 C ATOM 450 CD2 PHE A 29 1.775 -2.140 -2.573 1.00 0.00 C ATOM 451 CE1 PHE A 29 -0.819 -2.574 -1.744 1.00 0.00 C ATOM 452 CE2 PHE A 29 1.412 -3.368 -2.054 1.00 0.00 C ATOM 453 CZ PHE A 29 0.115 -3.584 -1.638 1.00 0.00 C ATOM 0 H PHE A 29 -0.884 -0.493 -4.990 1.00 0.00 H new ATOM 0 HA PHE A 29 1.488 1.262 -5.109 1.00 0.00 H new ATOM 0 HB2 PHE A 29 2.296 0.400 -3.030 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.674 1.002 -2.750 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.189 -0.562 -2.348 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.793 -1.977 -2.895 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.835 -2.741 -1.419 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.144 -4.158 -1.974 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.169 -4.543 -1.230 1.00 0.00 H new ATOM 463 N HIS A 30 3.014 -0.768 -5.609 1.00 0.00 N ATOM 464 CA HIS A 30 3.785 -1.886 -6.139 1.00 0.00 C ATOM 465 C HIS A 30 4.561 -2.586 -5.029 1.00 0.00 C ATOM 466 O HIS A 30 5.075 -1.941 -4.115 1.00 0.00 O ATOM 467 CB HIS A 30 4.746 -1.412 -7.235 1.00 0.00 C ATOM 468 CG HIS A 30 4.055 -0.843 -8.436 1.00 0.00 C ATOM 469 ND1 HIS A 30 3.691 0.485 -8.525 1.00 0.00 N ATOM 470 CD2 HIS A 30 3.660 -1.420 -9.595 1.00 0.00 C ATOM 471 CE1 HIS A 30 3.103 0.699 -9.689 1.00 0.00 C ATOM 472 NE2 HIS A 30 3.072 -0.440 -10.356 1.00 0.00 N ATOM 0 H HIS A 30 3.573 0.045 -5.351 1.00 0.00 H new ATOM 0 HA HIS A 30 3.084 -2.598 -6.574 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.414 -0.657 -6.819 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.368 -2.250 -7.548 1.00 0.00 H new ATOM 0 HD2 HIS A 30 3.784 -2.457 -9.870 1.00 0.00 H new ATOM 0 HE1 HIS A 30 2.714 1.645 -10.036 1.00 0.00 H new ATOM 0 HE2 HIS A 30 2.675 -0.571 -11.287 1.00 0.00 H new ATOM 479 N VAL A 31 4.642 -3.910 -5.113 1.00 0.00 N ATOM 480 CA VAL A 31 5.384 -4.695 -4.134 1.00 0.00 C ATOM 481 C VAL A 31 6.872 -4.365 -4.180 1.00 0.00 C ATOM 482 O VAL A 31 7.597 -4.593 -3.211 1.00 0.00 O ATOM 483 CB VAL A 31 5.196 -6.206 -4.361 1.00 0.00 C ATOM 484 CG1 VAL A 31 3.728 -6.585 -4.235 1.00 0.00 C ATOM 485 CG2 VAL A 31 5.734 -6.612 -5.724 1.00 0.00 C ATOM 0 H VAL A 31 4.202 -4.462 -5.850 1.00 0.00 H new ATOM 0 HA VAL A 31 4.986 -4.433 -3.154 1.00 0.00 H new ATOM 0 HB VAL A 31 5.758 -6.741 -3.595 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.614 -7.657 -4.398 1.00 0.00 H new ATOM 0 HG12 VAL A 31 3.371 -6.330 -3.237 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.146 -6.040 -4.979 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.592 -7.683 -5.867 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.199 -6.068 -6.503 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.797 -6.376 -5.781 1.00 0.00 H new ATOM 495 N ILE A 32 7.319 -3.829 -5.310 1.00 0.00 N ATOM 496 CA ILE A 32 8.710 -3.420 -5.464 1.00 0.00 C ATOM 497 C ILE A 32 8.984 -2.114 -4.725 1.00 0.00 C ATOM 498 O ILE A 32 10.135 -1.764 -4.464 1.00 0.00 O ATOM 499 CB ILE A 32 9.088 -3.251 -6.946 1.00 0.00 C ATOM 500 CG1 ILE A 32 8.274 -2.121 -7.580 1.00 0.00 C ATOM 501 CG2 ILE A 32 8.876 -4.555 -7.701 1.00 0.00 C ATOM 502 CD1 ILE A 32 8.728 -1.748 -8.972 1.00 0.00 C ATOM 0 H ILE A 32 6.738 -3.668 -6.133 1.00 0.00 H new ATOM 0 HA ILE A 32 9.321 -4.213 -5.033 1.00 0.00 H new ATOM 0 HB ILE A 32 10.144 -2.988 -7.007 1.00 0.00 H new ATOM 0 HG12 ILE A 32 7.226 -2.418 -7.617 1.00 0.00 H new ATOM 0 HG13 ILE A 32 8.333 -1.240 -6.941 1.00 0.00 H new ATOM 0 HG21 ILE A 32 9.148 -4.418 -8.748 1.00 0.00 H new ATOM 0 HG22 ILE A 32 9.499 -5.334 -7.263 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.828 -4.848 -7.634 1.00 0.00 H new ATOM 0 HD11 ILE A 32 8.103 -0.941 -9.354 1.00 0.00 H new ATOM 0 HD12 ILE A 32 9.767 -1.419 -8.940 1.00 0.00 H new ATOM 0 HD13 ILE A 32 8.642 -2.615 -9.627 1.00 0.00 H new ATOM 514 N LYS A 33 7.917 -1.396 -4.389 1.00 0.00 N ATOM 515 CA LYS A 33 8.040 -0.136 -3.667 1.00 0.00 C ATOM 516 C LYS A 33 7.910 -0.353 -2.163 1.00 0.00 C ATOM 517 O LYS A 33 7.667 0.587 -1.408 1.00 0.00 O ATOM 518 CB LYS A 33 6.986 0.863 -4.150 1.00 0.00 C ATOM 519 CG LYS A 33 7.199 1.365 -5.572 1.00 0.00 C ATOM 520 CD LYS A 33 5.961 2.074 -6.099 1.00 0.00 C ATOM 521 CE LYS A 33 6.200 2.649 -7.488 1.00 0.00 C ATOM 522 NZ LYS A 33 4.939 3.121 -8.119 1.00 0.00 N ATOM 0 H LYS A 33 6.957 -1.666 -4.606 1.00 0.00 H new ATOM 0 HA LYS A 33 9.030 0.272 -3.869 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.004 0.395 -4.086 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.976 1.718 -3.474 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.049 2.047 -5.596 1.00 0.00 H new ATOM 0 HG3 LYS A 33 7.445 0.526 -6.223 1.00 0.00 H new ATOM 0 HD2 LYS A 33 5.126 1.375 -6.132 1.00 0.00 H new ATOM 0 HD3 LYS A 33 5.680 2.875 -5.415 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.905 3.478 -7.421 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.660 1.890 -8.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.141 3.474 -9.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.263 2.333 -8.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.530 3.887 -7.547 1.00 0.00 H new ATOM 536 N VAL A 34 8.081 -1.600 -1.734 1.00 0.00 N ATOM 537 CA VAL A 34 7.944 -1.950 -0.326 1.00 0.00 C ATOM 538 C VAL A 34 9.289 -2.338 0.278 1.00 0.00 C ATOM 539 O VAL A 34 10.069 -3.066 -0.337 1.00 0.00 O ATOM 540 CB VAL A 34 6.947 -3.107 -0.123 1.00 0.00 C ATOM 541 CG1 VAL A 34 6.834 -3.462 1.351 1.00 0.00 C ATOM 542 CG2 VAL A 34 5.583 -2.740 -0.687 1.00 0.00 C ATOM 0 H VAL A 34 8.315 -2.385 -2.342 1.00 0.00 H new ATOM 0 HA VAL A 34 7.563 -1.064 0.181 1.00 0.00 H new ATOM 0 HB VAL A 34 7.320 -3.979 -0.660 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.125 -4.281 1.475 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.810 -3.767 1.728 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.485 -2.593 1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.891 -3.569 -0.535 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.205 -1.854 -0.177 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.674 -2.534 -1.754 1.00 0.00 H new ATOM 552 N ALA A 35 9.555 -1.848 1.484 1.00 0.00 N ATOM 553 CA ALA A 35 10.826 -2.105 2.150 1.00 0.00 C ATOM 554 C ALA A 35 10.957 -3.576 2.533 1.00 0.00 C ATOM 555 O ALA A 35 12.001 -4.191 2.320 1.00 0.00 O ATOM 556 CB ALA A 35 10.964 -1.223 3.382 1.00 0.00 C ATOM 0 H ALA A 35 8.907 -1.271 2.020 1.00 0.00 H new ATOM 0 HA ALA A 35 11.629 -1.865 1.453 1.00 0.00 H new ATOM 0 HB1 ALA A 35 11.918 -1.425 3.869 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.923 -0.175 3.086 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.150 -1.436 4.075 1.00 0.00 H new ATOM 562 N ASN A 36 9.892 -4.132 3.101 1.00 0.00 N ATOM 563 CA ASN A 36 9.858 -5.551 3.434 1.00 0.00 C ATOM 564 C ASN A 36 8.501 -6.158 3.094 1.00 0.00 C ATOM 565 O ASN A 36 7.627 -6.306 3.949 1.00 0.00 O ATOM 566 CB ASN A 36 10.190 -5.787 4.896 1.00 0.00 C ATOM 567 CG ASN A 36 11.619 -5.485 5.249 1.00 0.00 C ATOM 568 OD1 ASN A 36 12.530 -6.268 4.957 1.00 0.00 O ATOM 569 ND2 ASN A 36 11.811 -4.394 5.947 1.00 0.00 N ATOM 0 H ASN A 36 9.042 -3.622 3.340 1.00 0.00 H new ATOM 0 HA ASN A 36 10.620 -6.045 2.832 1.00 0.00 H new ATOM 0 HB2 ASN A 36 9.535 -5.171 5.512 1.00 0.00 H new ATOM 0 HB3 ASN A 36 9.976 -6.826 5.145 1.00 0.00 H new ATOM 0 HD21 ASN A 36 12.747 -4.157 6.276 1.00 0.00 H new ATOM 0 HD22 ASN A 36 11.025 -3.781 6.161 1.00 0.00 H new ATOM 576 N PRO A 37 8.317 -6.519 1.815 1.00 0.00 N ATOM 577 CA PRO A 37 7.052 -7.070 1.321 1.00 0.00 C ATOM 578 C PRO A 37 6.732 -8.428 1.936 1.00 0.00 C ATOM 579 O PRO A 37 5.603 -8.912 1.843 1.00 0.00 O ATOM 580 CB PRO A 37 7.257 -7.165 -0.194 1.00 0.00 C ATOM 581 CG PRO A 37 8.738 -7.204 -0.365 1.00 0.00 C ATOM 582 CD PRO A 37 9.289 -6.321 0.722 1.00 0.00 C ATOM 0 HA PRO A 37 6.200 -6.446 1.590 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.786 -8.058 -0.604 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.820 -6.309 -0.709 1.00 0.00 H new ATOM 0 HG2 PRO A 37 9.117 -8.222 -0.274 1.00 0.00 H new ATOM 0 HG3 PRO A 37 9.029 -6.842 -1.351 1.00 0.00 H new ATOM 0 HD2 PRO A 37 10.296 -6.618 1.015 1.00 0.00 H new ATOM 0 HD3 PRO A 37 9.342 -5.278 0.410 1.00 0.00 H new ATOM 590 N ASP A 38 7.731 -9.040 2.563 1.00 0.00 N ATOM 591 CA ASP A 38 7.539 -10.312 3.247 1.00 0.00 C ATOM 592 C ASP A 38 6.701 -10.131 4.508 1.00 0.00 C ATOM 593 O ASP A 38 5.996 -11.046 4.934 1.00 0.00 O ATOM 594 CB ASP A 38 8.890 -10.944 3.595 1.00 0.00 C ATOM 595 CG ASP A 38 9.645 -11.511 2.401 1.00 0.00 C ATOM 596 OD1 ASP A 38 9.053 -11.642 1.355 1.00 0.00 O ATOM 597 OD2 ASP A 38 10.840 -11.661 2.496 1.00 0.00 O ATOM 0 H ASP A 38 8.682 -8.675 2.611 1.00 0.00 H new ATOM 0 HA ASP A 38 7.003 -10.980 2.572 1.00 0.00 H new ATOM 0 HB2 ASP A 38 9.514 -10.194 4.081 1.00 0.00 H new ATOM 0 HB3 ASP A 38 8.728 -11.742 4.320 1.00 0.00 H new ATOM 602 N LEU A 39 6.786 -8.946 5.104 1.00 0.00 N ATOM 603 CA LEU A 39 6.151 -8.690 6.391 1.00 0.00 C ATOM 604 C LEU A 39 4.782 -8.043 6.205 1.00 0.00 C ATOM 605 O LEU A 39 4.037 -7.857 7.166 1.00 0.00 O ATOM 606 CB LEU A 39 7.049 -7.800 7.260 1.00 0.00 C ATOM 607 CG LEU A 39 8.410 -8.406 7.626 1.00 0.00 C ATOM 608 CD1 LEU A 39 9.242 -7.392 8.400 1.00 0.00 C ATOM 609 CD2 LEU A 39 8.200 -9.670 8.446 1.00 0.00 C ATOM 0 H LEU A 39 7.289 -8.148 4.716 1.00 0.00 H new ATOM 0 HA LEU A 39 6.009 -9.645 6.896 1.00 0.00 H new ATOM 0 HB2 LEU A 39 7.217 -6.859 6.736 1.00 0.00 H new ATOM 0 HB3 LEU A 39 6.516 -7.562 8.180 1.00 0.00 H new ATOM 0 HG LEU A 39 8.950 -8.665 6.715 1.00 0.00 H new ATOM 0 HD11 LEU A 39 10.206 -7.832 8.655 1.00 0.00 H new ATOM 0 HD12 LEU A 39 9.399 -6.505 7.786 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.717 -7.112 9.314 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.167 -10.100 8.706 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.655 -9.426 9.358 1.00 0.00 H new ATOM 0 HD23 LEU A 39 7.627 -10.391 7.863 1.00 0.00 H new ATOM 621 N ILE A 40 4.458 -7.704 4.961 1.00 0.00 N ATOM 622 CA ILE A 40 3.159 -7.126 4.639 1.00 0.00 C ATOM 623 C ILE A 40 2.031 -8.102 4.953 1.00 0.00 C ATOM 624 O ILE A 40 2.113 -9.287 4.628 1.00 0.00 O ATOM 625 CB ILE A 40 3.076 -6.714 3.158 1.00 0.00 C ATOM 626 CG1 ILE A 40 4.089 -5.609 2.852 1.00 0.00 C ATOM 627 CG2 ILE A 40 1.666 -6.259 2.812 1.00 0.00 C ATOM 628 CD1 ILE A 40 3.816 -4.312 3.579 1.00 0.00 C ATOM 0 H ILE A 40 5.078 -7.820 4.159 1.00 0.00 H new ATOM 0 HA ILE A 40 3.047 -6.236 5.258 1.00 0.00 H new ATOM 0 HB ILE A 40 3.318 -7.581 2.543 1.00 0.00 H new ATOM 0 HG12 ILE A 40 5.086 -5.960 3.117 1.00 0.00 H new ATOM 0 HG13 ILE A 40 4.092 -5.419 1.779 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.624 -5.971 1.762 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.966 -7.075 2.993 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.397 -5.405 3.433 1.00 0.00 H new ATOM 0 HD11 ILE A 40 4.576 -3.578 3.311 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.833 -3.936 3.296 1.00 0.00 H new ATOM 0 HD13 ILE A 40 3.842 -4.485 4.655 1.00 0.00 H new ATOM 640 N LYS A 41 0.976 -7.595 5.581 1.00 0.00 N ATOM 641 CA LYS A 41 -0.213 -8.397 5.848 1.00 0.00 C ATOM 642 C LYS A 41 -1.469 -7.688 5.349 1.00 0.00 C ATOM 643 O LYS A 41 -1.500 -6.463 5.234 1.00 0.00 O ATOM 644 CB LYS A 41 -0.334 -8.698 7.343 1.00 0.00 C ATOM 645 CG LYS A 41 0.772 -9.586 7.897 1.00 0.00 C ATOM 646 CD LYS A 41 0.561 -9.875 9.376 1.00 0.00 C ATOM 647 CE LYS A 41 1.672 -10.752 9.934 1.00 0.00 C ATOM 648 NZ LYS A 41 1.472 -11.053 11.376 1.00 0.00 N ATOM 0 H LYS A 41 0.919 -6.633 5.915 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.113 -9.339 5.309 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.336 -7.756 7.892 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.295 -9.177 7.528 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.801 -10.523 7.342 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.737 -9.101 7.753 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.523 -8.937 9.930 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -0.400 -10.368 9.518 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.715 -11.685 9.371 1.00 0.00 H new ATOM 0 HE3 LYS A 41 2.631 -10.253 9.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.250 -11.653 11.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.457 -10.165 11.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.569 -11.552 11.504 1.00 0.00 H new ATOM 662 N LYS A 42 -2.505 -8.467 5.056 1.00 0.00 N ATOM 663 CA LYS A 42 -3.720 -7.931 4.454 1.00 0.00 C ATOM 664 C LYS A 42 -4.246 -6.744 5.254 1.00 0.00 C ATOM 665 O LYS A 42 -4.143 -5.596 4.820 1.00 0.00 O ATOM 666 CB LYS A 42 -4.793 -9.016 4.351 1.00 0.00 C ATOM 667 CG LYS A 42 -6.055 -8.586 3.614 1.00 0.00 C ATOM 668 CD LYS A 42 -7.020 -9.748 3.445 1.00 0.00 C ATOM 669 CE LYS A 42 -8.315 -9.301 2.783 1.00 0.00 C ATOM 670 NZ LYS A 42 -9.237 -10.443 2.538 1.00 0.00 N ATOM 0 H LYS A 42 -2.527 -9.472 5.226 1.00 0.00 H new ATOM 0 HA LYS A 42 -3.474 -7.586 3.450 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -4.368 -9.883 3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.066 -9.337 5.356 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -6.544 -7.782 4.164 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -5.789 -8.187 2.635 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -6.552 -10.527 2.843 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -7.239 -10.186 4.419 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -8.810 -8.564 3.415 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -8.088 -8.809 1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.107 -10.096 2.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -8.775 -11.135 1.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -9.475 -10.898 3.443 1.00 0.00 H new ATOM 684 N ASP A 43 -4.806 -7.026 6.424 1.00 0.00 N ATOM 685 CA ASP A 43 -5.422 -5.992 7.247 1.00 0.00 C ATOM 686 C ASP A 43 -4.379 -5.297 8.117 1.00 0.00 C ATOM 687 O ASP A 43 -4.523 -4.124 8.460 1.00 0.00 O ATOM 688 CB ASP A 43 -6.529 -6.586 8.120 1.00 0.00 C ATOM 689 CG ASP A 43 -7.717 -7.137 7.343 1.00 0.00 C ATOM 690 OD1 ASP A 43 -8.261 -6.416 6.541 1.00 0.00 O ATOM 691 OD2 ASP A 43 -7.972 -8.313 7.440 1.00 0.00 O ATOM 0 H ASP A 43 -4.846 -7.963 6.825 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.864 -5.251 6.581 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.106 -7.386 8.728 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -6.885 -5.818 8.807 1.00 0.00 H new ATOM 696 N ALA A 44 -3.329 -6.032 8.472 1.00 0.00 N ATOM 697 CA ALA A 44 -2.345 -5.543 9.430 1.00 0.00 C ATOM 698 C ALA A 44 -1.187 -4.849 8.722 1.00 0.00 C ATOM 699 O ALA A 44 -0.089 -4.738 9.267 1.00 0.00 O ATOM 700 CB ALA A 44 -1.830 -6.689 10.287 1.00 0.00 C ATOM 0 H ALA A 44 -3.139 -6.967 8.111 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.833 -4.812 10.074 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.096 -6.310 10.998 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -2.661 -7.140 10.829 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.363 -7.439 9.649 1.00 0.00 H new ATOM 706 N ALA A 45 -1.440 -4.380 7.504 1.00 0.00 N ATOM 707 CA ALA A 45 -0.380 -3.860 6.649 1.00 0.00 C ATOM 708 C ALA A 45 0.235 -2.598 7.244 1.00 0.00 C ATOM 709 O ALA A 45 -0.282 -2.041 8.213 1.00 0.00 O ATOM 710 CB ALA A 45 -0.916 -3.582 5.254 1.00 0.00 C ATOM 0 H ALA A 45 -2.371 -4.350 7.087 1.00 0.00 H new ATOM 0 HA ALA A 45 0.402 -4.616 6.581 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.114 -3.194 4.626 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -1.301 -4.505 4.821 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.719 -2.847 5.312 1.00 0.00 H new ATOM 716 N VAL A 46 1.341 -2.151 6.658 1.00 0.00 N ATOM 717 CA VAL A 46 2.101 -1.036 7.210 1.00 0.00 C ATOM 718 C VAL A 46 1.908 0.227 6.378 1.00 0.00 C ATOM 719 O VAL A 46 0.897 0.385 5.693 1.00 0.00 O ATOM 720 CB VAL A 46 3.604 -1.364 7.292 1.00 0.00 C ATOM 721 CG1 VAL A 46 3.843 -2.537 8.229 1.00 0.00 C ATOM 722 CG2 VAL A 46 4.159 -1.667 5.908 1.00 0.00 C ATOM 0 H VAL A 46 1.731 -2.544 5.801 1.00 0.00 H new ATOM 0 HA VAL A 46 1.722 -0.863 8.217 1.00 0.00 H new ATOM 0 HB VAL A 46 4.125 -0.493 7.690 1.00 0.00 H new ATOM 0 HG11 VAL A 46 4.910 -2.755 8.275 1.00 0.00 H new ATOM 0 HG12 VAL A 46 3.481 -2.286 9.226 1.00 0.00 H new ATOM 0 HG13 VAL A 46 3.310 -3.413 7.859 1.00 0.00 H new ATOM 0 HG21 VAL A 46 5.222 -1.897 5.984 1.00 0.00 H new ATOM 0 HG22 VAL A 46 3.633 -2.522 5.484 1.00 0.00 H new ATOM 0 HG23 VAL A 46 4.021 -0.800 5.263 1.00 0.00 H new ATOM 732 N THR A 47 2.886 1.125 6.441 1.00 0.00 N ATOM 733 CA THR A 47 2.650 2.533 6.149 1.00 0.00 C ATOM 734 C THR A 47 3.389 2.965 4.887 1.00 0.00 C ATOM 735 O THR A 47 4.306 2.282 4.428 1.00 0.00 O ATOM 736 CB THR A 47 3.083 3.434 7.320 1.00 0.00 C ATOM 737 OG1 THR A 47 2.722 4.793 7.042 1.00 0.00 O ATOM 738 CG2 THR A 47 4.587 3.346 7.534 1.00 0.00 C ATOM 0 H THR A 47 3.849 0.902 6.692 1.00 0.00 H new ATOM 0 HA THR A 47 1.577 2.646 5.995 1.00 0.00 H new ATOM 0 HB THR A 47 2.577 3.095 8.224 1.00 0.00 H new ATOM 0 HG1 THR A 47 2.997 5.364 7.789 1.00 0.00 H new ATOM 0 HG21 THR A 47 4.874 3.989 8.366 1.00 0.00 H new ATOM 0 HG22 THR A 47 4.863 2.316 7.760 1.00 0.00 H new ATOM 0 HG23 THR A 47 5.103 3.670 6.630 1.00 0.00 H new ATOM 746 N PHE A 48 2.988 4.103 4.331 1.00 0.00 N ATOM 747 CA PHE A 48 3.435 4.504 3.003 1.00 0.00 C ATOM 748 C PHE A 48 3.425 6.024 2.862 1.00 0.00 C ATOM 749 O PHE A 48 2.837 6.729 3.680 1.00 0.00 O ATOM 750 CB PHE A 48 2.556 3.866 1.927 1.00 0.00 C ATOM 751 CG PHE A 48 1.123 4.317 1.969 1.00 0.00 C ATOM 752 CD1 PHE A 48 0.201 3.673 2.778 1.00 0.00 C ATOM 753 CD2 PHE A 48 0.696 5.389 1.198 1.00 0.00 C ATOM 754 CE1 PHE A 48 -1.117 4.087 2.817 1.00 0.00 C ATOM 755 CE2 PHE A 48 -0.621 5.805 1.236 1.00 0.00 C ATOM 756 CZ PHE A 48 -1.528 5.154 2.045 1.00 0.00 C ATOM 0 H PHE A 48 2.354 4.764 4.780 1.00 0.00 H new ATOM 0 HA PHE A 48 4.459 4.154 2.870 1.00 0.00 H new ATOM 0 HB2 PHE A 48 2.972 4.098 0.947 1.00 0.00 H new ATOM 0 HB3 PHE A 48 2.590 2.782 2.039 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.516 2.837 3.385 1.00 0.00 H new ATOM 0 HD2 PHE A 48 1.401 5.904 0.562 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -1.825 3.575 3.452 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -0.940 6.641 0.631 1.00 0.00 H new ATOM 0 HZ PHE A 48 -2.558 5.479 2.074 1.00 0.00 H new ATOM 766 N GLU A 49 4.081 6.520 1.817 1.00 0.00 N ATOM 767 CA GLU A 49 3.965 7.922 1.439 1.00 0.00 C ATOM 768 C GLU A 49 2.962 8.098 0.301 1.00 0.00 C ATOM 769 O GLU A 49 3.042 7.444 -0.738 1.00 0.00 O ATOM 770 CB GLU A 49 5.329 8.484 1.031 1.00 0.00 C ATOM 771 CG GLU A 49 5.307 9.946 0.611 1.00 0.00 C ATOM 772 CD GLU A 49 6.678 10.422 0.218 1.00 0.00 C ATOM 773 OE1 GLU A 49 7.599 9.643 0.286 1.00 0.00 O ATOM 774 OE2 GLU A 49 6.788 11.527 -0.258 1.00 0.00 O ATOM 0 H GLU A 49 4.698 5.971 1.218 1.00 0.00 H new ATOM 0 HA GLU A 49 3.603 8.475 2.306 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.020 8.369 1.866 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.722 7.888 0.207 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.621 10.076 -0.226 1.00 0.00 H new ATOM 0 HG3 GLU A 49 4.929 10.557 1.431 1.00 0.00 H new ATOM 781 N PRO A 50 1.992 9.004 0.504 1.00 0.00 N ATOM 782 CA PRO A 50 0.920 9.246 -0.467 1.00 0.00 C ATOM 783 C PRO A 50 1.430 9.913 -1.740 1.00 0.00 C ATOM 784 O PRO A 50 2.195 10.875 -1.685 1.00 0.00 O ATOM 785 CB PRO A 50 -0.067 10.142 0.288 1.00 0.00 C ATOM 786 CG PRO A 50 0.761 10.803 1.337 1.00 0.00 C ATOM 787 CD PRO A 50 1.785 9.777 1.744 1.00 0.00 C ATOM 0 HA PRO A 50 0.464 8.318 -0.813 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -0.527 10.874 -0.376 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -0.876 9.559 0.729 1.00 0.00 H new ATOM 0 HG2 PRO A 50 1.239 11.703 0.951 1.00 0.00 H new ATOM 0 HG3 PRO A 50 0.150 11.106 2.187 1.00 0.00 H new ATOM 0 HD2 PRO A 50 2.708 10.243 2.088 1.00 0.00 H new ATOM 0 HD3 PRO A 50 1.424 9.147 2.557 1.00 0.00 H new ATOM 795 N THR A 51 1.000 9.395 -2.886 1.00 0.00 N ATOM 796 CA THR A 51 1.413 9.940 -4.174 1.00 0.00 C ATOM 797 C THR A 51 0.252 9.961 -5.161 1.00 0.00 C ATOM 798 O THR A 51 -0.743 9.257 -4.981 1.00 0.00 O ATOM 799 CB THR A 51 2.576 9.135 -4.780 1.00 0.00 C ATOM 800 OG1 THR A 51 2.162 7.779 -4.994 1.00 0.00 O ATOM 801 CG2 THR A 51 3.779 9.153 -3.850 1.00 0.00 C ATOM 0 H THR A 51 0.366 8.599 -2.949 1.00 0.00 H new ATOM 0 HA THR A 51 1.747 10.961 -3.991 1.00 0.00 H new ATOM 0 HB THR A 51 2.857 9.591 -5.730 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.393 7.577 -4.421 1.00 0.00 H new ATOM 0 HG21 THR A 51 4.592 8.579 -4.295 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.104 10.182 -3.695 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.505 8.711 -2.892 1.00 0.00 H new ATOM 809 N THR A 52 0.383 10.773 -6.206 1.00 0.00 N ATOM 810 CA THR A 52 -0.704 10.981 -7.153 1.00 0.00 C ATOM 811 C THR A 52 -0.209 10.867 -8.591 1.00 0.00 C ATOM 812 O THR A 52 0.836 11.412 -8.943 1.00 0.00 O ATOM 813 CB THR A 52 -1.370 12.354 -6.957 1.00 0.00 C ATOM 814 OG1 THR A 52 -1.891 12.450 -5.625 1.00 0.00 O ATOM 815 CG2 THR A 52 -2.503 12.545 -7.954 1.00 0.00 C ATOM 0 H THR A 52 1.232 11.297 -6.417 1.00 0.00 H new ATOM 0 HA THR A 52 -1.441 10.201 -6.962 1.00 0.00 H new ATOM 0 HB THR A 52 -0.622 13.130 -7.119 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.313 13.326 -5.501 1.00 0.00 H new ATOM 0 HG21 THR A 52 -2.962 13.522 -7.800 1.00 0.00 H new ATOM 0 HG22 THR A 52 -2.109 12.485 -8.968 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.251 11.765 -7.809 1.00 0.00 H new ATOM 823 N ASN A 53 -0.967 10.156 -9.419 1.00 0.00 N ATOM 824 CA ASN A 53 -0.640 10.025 -10.834 1.00 0.00 C ATOM 825 C ASN A 53 -1.833 10.405 -11.705 1.00 0.00 C ATOM 826 O ASN A 53 -2.947 10.581 -11.209 1.00 0.00 O ATOM 827 CB ASN A 53 -0.168 8.623 -11.170 1.00 0.00 C ATOM 828 CG ASN A 53 1.071 8.207 -10.426 1.00 0.00 C ATOM 829 OD1 ASN A 53 2.148 8.786 -10.602 1.00 0.00 O ATOM 830 ND2 ASN A 53 0.943 7.154 -9.660 1.00 0.00 N ATOM 0 H ASN A 53 -1.812 9.661 -9.134 1.00 0.00 H new ATOM 0 HA ASN A 53 0.178 10.714 -11.043 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -0.968 7.917 -10.948 1.00 0.00 H new ATOM 0 HB3 ASN A 53 0.024 8.561 -12.241 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.756 6.775 -9.175 1.00 0.00 H new ATOM 0 HD22 ASN A 53 0.030 6.713 -9.548 1.00 0.00 H new ATOM 837 N ASN A 54 -1.593 10.532 -13.006 1.00 0.00 N ATOM 838 CA ASN A 54 -2.668 10.782 -13.960 1.00 0.00 C ATOM 839 C ASN A 54 -3.567 9.557 -14.102 1.00 0.00 C ATOM 840 O ASN A 54 -4.672 9.644 -14.638 1.00 0.00 O ATOM 841 CB ASN A 54 -2.123 11.196 -15.315 1.00 0.00 C ATOM 842 CG ASN A 54 -1.546 12.584 -15.337 1.00 0.00 C ATOM 843 OD1 ASN A 54 -1.850 13.417 -14.476 1.00 0.00 O ATOM 844 ND2 ASN A 54 -0.780 12.860 -16.362 1.00 0.00 N ATOM 0 H ASN A 54 -0.665 10.466 -13.424 1.00 0.00 H new ATOM 0 HA ASN A 54 -3.264 11.607 -13.570 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -1.353 10.487 -15.619 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -2.923 11.133 -16.053 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -0.403 13.801 -16.478 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.560 12.134 -17.044 1.00 0.00 H new ATOM 851 N LYS A 55 -3.085 8.418 -13.616 1.00 0.00 N ATOM 852 CA LYS A 55 -3.845 7.175 -13.684 1.00 0.00 C ATOM 853 C LYS A 55 -4.628 6.945 -12.396 1.00 0.00 C ATOM 854 O LYS A 55 -5.435 6.020 -12.306 1.00 0.00 O ATOM 855 CB LYS A 55 -2.915 5.992 -13.956 1.00 0.00 C ATOM 856 CG LYS A 55 -2.217 6.038 -15.309 1.00 0.00 C ATOM 857 CD LYS A 55 -1.290 4.846 -15.496 1.00 0.00 C ATOM 858 CE LYS A 55 -0.587 4.896 -16.844 1.00 0.00 C ATOM 859 NZ LYS A 55 0.281 3.706 -17.063 1.00 0.00 N ATOM 0 H LYS A 55 -2.172 8.330 -13.171 1.00 0.00 H new ATOM 0 HA LYS A 55 -4.555 7.258 -14.507 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.159 5.952 -13.172 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.492 5.069 -13.890 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -2.962 6.050 -16.104 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.645 6.962 -15.394 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.548 4.831 -14.697 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.863 3.922 -15.417 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.330 4.954 -17.639 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.017 5.802 -16.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.742 3.779 -17.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 1.007 3.664 -16.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.298 2.843 -17.030 1.00 0.00 H new ATOM 873 N GLY A 56 -4.384 7.791 -11.401 1.00 0.00 N ATOM 874 CA GLY A 56 -5.094 7.678 -10.140 1.00 0.00 C ATOM 875 C GLY A 56 -4.175 7.820 -8.943 1.00 0.00 C ATOM 876 O GLY A 56 -2.985 8.103 -9.093 1.00 0.00 O ATOM 0 H GLY A 56 -3.707 8.553 -11.445 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -5.868 8.444 -10.093 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -5.597 6.712 -10.095 1.00 0.00 H new ATOM 880 N LEU A 57 -4.727 7.625 -7.751 1.00 0.00 N ATOM 881 CA LEU A 57 -3.950 7.743 -6.521 1.00 0.00 C ATOM 882 C LEU A 57 -3.127 6.483 -6.272 1.00 0.00 C ATOM 883 O LEU A 57 -3.587 5.371 -6.522 1.00 0.00 O ATOM 884 CB LEU A 57 -4.877 8.020 -5.331 1.00 0.00 C ATOM 885 CG LEU A 57 -5.667 9.333 -5.410 1.00 0.00 C ATOM 886 CD1 LEU A 57 -6.617 9.443 -4.226 1.00 0.00 C ATOM 887 CD2 LEU A 57 -4.700 10.507 -5.438 1.00 0.00 C ATOM 0 H LEU A 57 -5.708 7.385 -7.609 1.00 0.00 H new ATOM 0 HA LEU A 57 -3.261 8.580 -6.632 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -5.583 7.195 -5.241 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -4.279 8.029 -4.420 1.00 0.00 H new ATOM 0 HG LEU A 57 -6.260 9.346 -6.324 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -7.173 10.378 -4.291 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -7.314 8.605 -4.240 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -6.045 9.425 -3.298 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -5.261 11.440 -5.494 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.095 10.502 -4.531 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.050 10.422 -6.309 1.00 0.00 H new ATOM 899 N SER A 58 -1.907 6.669 -5.779 1.00 0.00 N ATOM 900 CA SER A 58 -0.962 5.565 -5.642 1.00 0.00 C ATOM 901 C SER A 58 -0.108 5.733 -4.389 1.00 0.00 C ATOM 902 O SER A 58 -0.132 6.781 -3.746 1.00 0.00 O ATOM 903 CB SER A 58 -0.085 5.472 -6.876 1.00 0.00 C ATOM 904 OG SER A 58 0.680 6.629 -7.066 1.00 0.00 O ATOM 0 H SER A 58 -1.549 7.572 -5.468 1.00 0.00 H new ATOM 0 HA SER A 58 -1.527 4.638 -5.543 1.00 0.00 H new ATOM 0 HB2 SER A 58 0.577 4.611 -6.786 1.00 0.00 H new ATOM 0 HB3 SER A 58 -0.710 5.303 -7.753 1.00 0.00 H new ATOM 0 HG SER A 58 1.219 6.800 -6.266 1.00 0.00 H new ATOM 910 N ALA A 59 0.645 4.692 -4.051 1.00 0.00 N ATOM 911 CA ALA A 59 1.450 4.696 -2.835 1.00 0.00 C ATOM 912 C ALA A 59 2.917 4.420 -3.149 1.00 0.00 C ATOM 913 O ALA A 59 3.235 3.622 -4.031 1.00 0.00 O ATOM 914 CB ALA A 59 0.917 3.669 -1.847 1.00 0.00 C ATOM 0 H ALA A 59 0.715 3.836 -4.601 1.00 0.00 H new ATOM 0 HA ALA A 59 1.381 5.686 -2.385 1.00 0.00 H new ATOM 0 HB1 ALA A 59 1.527 3.682 -0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.115 3.911 -1.592 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.956 2.677 -2.297 1.00 0.00 H new ATOM 920 N TYR A 60 3.808 5.084 -2.420 1.00 0.00 N ATOM 921 CA TYR A 60 5.239 4.969 -2.672 1.00 0.00 C ATOM 922 C TYR A 60 6.023 4.962 -1.362 1.00 0.00 C ATOM 923 O TYR A 60 5.570 5.502 -0.353 1.00 0.00 O ATOM 924 CB TYR A 60 5.721 6.113 -3.569 1.00 0.00 C ATOM 925 CG TYR A 60 7.205 6.082 -3.857 1.00 0.00 C ATOM 926 CD1 TYR A 60 7.746 5.130 -4.708 1.00 0.00 C ATOM 927 CD2 TYR A 60 8.060 7.008 -3.278 1.00 0.00 C ATOM 928 CE1 TYR A 60 9.102 5.097 -4.974 1.00 0.00 C ATOM 929 CE2 TYR A 60 9.417 6.986 -3.539 1.00 0.00 C ATOM 930 CZ TYR A 60 9.934 6.029 -4.387 1.00 0.00 C ATOM 931 OH TYR A 60 11.284 6.003 -4.650 1.00 0.00 O ATOM 0 H TYR A 60 3.564 5.707 -1.650 1.00 0.00 H new ATOM 0 HA TYR A 60 5.416 4.023 -3.185 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.177 6.076 -4.513 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.473 7.063 -3.095 1.00 0.00 H new ATOM 0 HD1 TYR A 60 7.097 4.402 -5.171 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.659 7.758 -2.613 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.508 4.347 -5.637 1.00 0.00 H new ATOM 0 HE2 TYR A 60 10.069 7.715 -3.081 1.00 0.00 H new ATOM 0 HH TYR A 60 11.727 6.727 -4.159 1.00 0.00 H new ATOM 941 N ALA A 61 7.201 4.349 -1.390 1.00 0.00 N ATOM 942 CA ALA A 61 8.058 4.290 -0.213 1.00 0.00 C ATOM 943 C ALA A 61 7.338 3.637 0.961 1.00 0.00 C ATOM 944 O ALA A 61 7.171 4.246 2.018 1.00 0.00 O ATOM 945 CB ALA A 61 8.530 5.688 0.167 1.00 0.00 C ATOM 0 H ALA A 61 7.584 3.886 -2.215 1.00 0.00 H new ATOM 0 HA ALA A 61 8.926 3.678 -0.458 1.00 0.00 H new ATOM 0 HB1 ALA A 61 9.169 5.629 1.048 1.00 0.00 H new ATOM 0 HB2 ALA A 61 9.092 6.120 -0.661 1.00 0.00 H new ATOM 0 HB3 ALA A 61 7.667 6.316 0.386 1.00 0.00 H new ATOM 951 N VAL A 62 6.912 2.392 0.770 1.00 0.00 N ATOM 952 CA VAL A 62 6.207 1.657 1.812 1.00 0.00 C ATOM 953 C VAL A 62 7.179 1.108 2.851 1.00 0.00 C ATOM 954 O VAL A 62 8.123 0.392 2.517 1.00 0.00 O ATOM 955 CB VAL A 62 5.387 0.494 1.225 1.00 0.00 C ATOM 956 CG1 VAL A 62 4.719 -0.302 2.337 1.00 0.00 C ATOM 957 CG2 VAL A 62 4.345 1.016 0.247 1.00 0.00 C ATOM 0 H VAL A 62 7.043 1.872 -0.097 1.00 0.00 H new ATOM 0 HA VAL A 62 5.528 2.362 2.291 1.00 0.00 H new ATOM 0 HB VAL A 62 6.066 -0.167 0.686 1.00 0.00 H new ATOM 0 HG11 VAL A 62 4.144 -1.120 1.904 1.00 0.00 H new ATOM 0 HG12 VAL A 62 5.481 -0.707 3.003 1.00 0.00 H new ATOM 0 HG13 VAL A 62 4.053 0.350 2.902 1.00 0.00 H new ATOM 0 HG21 VAL A 62 3.775 0.180 -0.158 1.00 0.00 H new ATOM 0 HG22 VAL A 62 3.670 1.699 0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 62 4.842 1.544 -0.567 1.00 0.00 H new ATOM 967 N LYS A 63 6.941 1.451 4.113 1.00 0.00 N ATOM 968 CA LYS A 63 7.894 1.158 5.177 1.00 0.00 C ATOM 969 C LYS A 63 7.262 0.268 6.243 1.00 0.00 C ATOM 970 O LYS A 63 6.189 0.571 6.762 1.00 0.00 O ATOM 971 CB LYS A 63 8.410 2.452 5.806 1.00 0.00 C ATOM 972 CG LYS A 63 9.227 3.327 4.865 1.00 0.00 C ATOM 973 CD LYS A 63 9.751 4.566 5.576 1.00 0.00 C ATOM 974 CE LYS A 63 10.494 5.483 4.616 1.00 0.00 C ATOM 975 NZ LYS A 63 11.016 6.699 5.298 1.00 0.00 N ATOM 0 H LYS A 63 6.097 1.932 4.423 1.00 0.00 H new ATOM 0 HA LYS A 63 8.736 0.623 4.738 1.00 0.00 H new ATOM 0 HB2 LYS A 63 7.560 3.028 6.172 1.00 0.00 H new ATOM 0 HB3 LYS A 63 9.022 2.202 6.673 1.00 0.00 H new ATOM 0 HG2 LYS A 63 10.063 2.753 4.466 1.00 0.00 H new ATOM 0 HG3 LYS A 63 8.611 3.625 4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 63 8.920 5.107 6.029 1.00 0.00 H new ATOM 0 HD3 LYS A 63 10.417 4.268 6.386 1.00 0.00 H new ATOM 0 HE2 LYS A 63 11.322 4.938 4.162 1.00 0.00 H new ATOM 0 HE3 LYS A 63 9.826 5.779 3.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 11.515 7.296 4.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 10.224 7.233 5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 11.674 6.418 6.053 1.00 0.00 H new ATOM 989 N VAL A 64 7.938 -0.830 6.567 1.00 0.00 N ATOM 990 CA VAL A 64 7.438 -1.769 7.564 1.00 0.00 C ATOM 991 C VAL A 64 7.910 -1.391 8.963 1.00 0.00 C ATOM 992 O VAL A 64 9.110 -1.291 9.219 1.00 0.00 O ATOM 993 CB VAL A 64 7.882 -3.211 7.255 1.00 0.00 C ATOM 994 CG1 VAL A 64 7.411 -4.160 8.348 1.00 0.00 C ATOM 995 CG2 VAL A 64 7.350 -3.655 5.902 1.00 0.00 C ATOM 0 H VAL A 64 8.833 -1.091 6.153 1.00 0.00 H new ATOM 0 HA VAL A 64 6.350 -1.718 7.525 1.00 0.00 H new ATOM 0 HB VAL A 64 8.971 -3.235 7.222 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.734 -5.174 8.113 1.00 0.00 H new ATOM 0 HG12 VAL A 64 7.838 -3.855 9.303 1.00 0.00 H new ATOM 0 HG13 VAL A 64 6.323 -4.131 8.411 1.00 0.00 H new ATOM 0 HG21 VAL A 64 7.674 -4.676 5.701 1.00 0.00 H new ATOM 0 HG22 VAL A 64 6.261 -3.614 5.908 1.00 0.00 H new ATOM 0 HG23 VAL A 64 7.733 -2.993 5.125 1.00 0.00 H new ATOM 1005 N VAL A 65 6.958 -1.179 9.867 1.00 0.00 N ATOM 1006 CA VAL A 65 7.277 -0.887 11.260 1.00 0.00 C ATOM 1007 C VAL A 65 7.220 -2.149 12.113 1.00 0.00 C ATOM 1008 O VAL A 65 6.253 -2.910 12.077 1.00 0.00 O ATOM 1009 CB VAL A 65 6.320 0.164 11.850 1.00 0.00 C ATOM 1010 CG1 VAL A 65 6.621 0.390 13.325 1.00 0.00 C ATOM 1011 CG2 VAL A 65 6.424 1.471 11.080 1.00 0.00 C ATOM 0 H VAL A 65 5.960 -1.204 9.659 1.00 0.00 H new ATOM 0 HA VAL A 65 8.291 -0.488 11.274 1.00 0.00 H new ATOM 0 HB VAL A 65 5.300 -0.209 11.759 1.00 0.00 H new ATOM 0 HG11 VAL A 65 5.935 1.136 13.726 1.00 0.00 H new ATOM 0 HG12 VAL A 65 6.497 -0.546 13.869 1.00 0.00 H new ATOM 0 HG13 VAL A 65 7.646 0.742 13.437 1.00 0.00 H new ATOM 0 HG21 VAL A 65 5.740 2.203 11.511 1.00 0.00 H new ATOM 0 HG22 VAL A 65 7.445 1.849 11.140 1.00 0.00 H new ATOM 0 HG23 VAL A 65 6.161 1.300 10.036 1.00 0.00 H new