USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 333 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -110:sc= 0.0616 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.113 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc=0.000974 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= -0.015 (180deg=-0.139) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.056) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -1.37 X(o=-1.4,f=-1.5!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 162:sc= -0.0192 (180deg=-0.183) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.574 -14.408 -10.975 1.00 0.00 N ATOM 2 CA GLY A 1 9.369 -15.203 -12.173 1.00 0.00 C ATOM 3 C GLY A 1 7.957 -15.085 -12.712 1.00 0.00 C ATOM 4 O GLY A 1 7.045 -14.672 -11.996 1.00 0.00 O ATOM 0 H1 GLY A 1 10.199 -13.606 -11.193 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.659 -14.051 -10.635 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.011 -14.997 -10.238 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.075 -14.887 -12.941 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.584 -16.249 -11.953 1.00 0.00 H new ATOM 8 N SER A 2 7.777 -15.447 -13.978 1.00 0.00 N ATOM 9 CA SER A 2 6.467 -15.374 -14.615 1.00 0.00 C ATOM 10 C SER A 2 5.365 -15.772 -13.637 1.00 0.00 C ATOM 11 O SER A 2 4.322 -15.123 -13.563 1.00 0.00 O ATOM 12 CB SER A 2 6.424 -16.282 -15.846 1.00 0.00 C ATOM 13 OG SER A 2 6.370 -17.647 -15.471 1.00 0.00 O ATOM 0 H SER A 2 8.521 -15.794 -14.583 1.00 0.00 H new ATOM 0 HA SER A 2 6.298 -14.343 -14.926 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.554 -16.034 -16.454 1.00 0.00 H new ATOM 0 HB3 SER A 2 7.305 -16.106 -16.463 1.00 0.00 H new ATOM 0 HG SER A 2 6.342 -18.206 -16.275 1.00 0.00 H new ATOM 19 N SER A 3 5.606 -16.843 -12.888 1.00 0.00 N ATOM 20 CA SER A 3 4.633 -17.331 -11.917 1.00 0.00 C ATOM 21 C SER A 3 3.216 -17.240 -12.475 1.00 0.00 C ATOM 22 O SER A 3 2.285 -16.847 -11.774 1.00 0.00 O ATOM 23 CB SER A 3 4.734 -16.531 -10.617 1.00 0.00 C ATOM 24 OG SER A 3 5.671 -17.116 -9.729 1.00 0.00 O ATOM 0 H SER A 3 6.466 -17.389 -12.935 1.00 0.00 H new ATOM 0 HA SER A 3 4.856 -18.378 -11.710 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.030 -15.506 -10.839 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.756 -16.484 -10.139 1.00 0.00 H new ATOM 0 HG SER A 3 5.718 -16.585 -8.907 1.00 0.00 H new ATOM 30 N GLY A 4 3.062 -17.608 -13.744 1.00 0.00 N ATOM 31 CA GLY A 4 1.756 -17.561 -14.376 1.00 0.00 C ATOM 32 C GLY A 4 1.287 -16.143 -14.633 1.00 0.00 C ATOM 33 O GLY A 4 2.078 -15.280 -15.014 1.00 0.00 O ATOM 0 H GLY A 4 3.818 -17.937 -14.345 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.793 -18.105 -15.320 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.031 -18.071 -13.742 1.00 0.00 H new ATOM 37 N SER A 5 -0.003 -15.901 -14.427 1.00 0.00 N ATOM 38 CA SER A 5 -0.578 -14.578 -14.645 1.00 0.00 C ATOM 39 C SER A 5 -1.199 -14.038 -13.361 1.00 0.00 C ATOM 40 O SER A 5 -2.310 -14.415 -12.988 1.00 0.00 O ATOM 41 CB SER A 5 -1.633 -14.633 -15.751 1.00 0.00 C ATOM 42 OG SER A 5 -1.044 -14.454 -17.027 1.00 0.00 O ATOM 0 H SER A 5 -0.671 -16.604 -14.109 1.00 0.00 H new ATOM 0 HA SER A 5 0.224 -13.906 -14.951 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.150 -15.592 -15.717 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.383 -13.860 -15.581 1.00 0.00 H new ATOM 0 HG SER A 5 -1.739 -14.495 -17.717 1.00 0.00 H new ATOM 48 N SER A 6 -0.473 -13.151 -12.687 1.00 0.00 N ATOM 49 CA SER A 6 -0.949 -12.560 -11.442 1.00 0.00 C ATOM 50 C SER A 6 -2.440 -12.248 -11.525 1.00 0.00 C ATOM 51 O SER A 6 -2.991 -12.077 -12.612 1.00 0.00 O ATOM 52 CB SER A 6 -0.166 -11.284 -11.126 1.00 0.00 C ATOM 53 OG SER A 6 1.230 -11.519 -11.168 1.00 0.00 O ATOM 0 H SER A 6 0.447 -12.826 -12.983 1.00 0.00 H new ATOM 0 HA SER A 6 -0.790 -13.282 -10.641 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.429 -10.506 -11.842 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.447 -10.916 -10.139 1.00 0.00 H new ATOM 0 HG SER A 6 1.708 -10.688 -10.964 1.00 0.00 H new ATOM 59 N GLY A 7 -3.089 -12.176 -10.366 1.00 0.00 N ATOM 60 CA GLY A 7 -4.510 -11.885 -10.328 1.00 0.00 C ATOM 61 C GLY A 7 -5.162 -12.348 -9.041 1.00 0.00 C ATOM 62 O GLY A 7 -5.970 -13.278 -9.043 1.00 0.00 O ATOM 0 H GLY A 7 -2.655 -12.314 -9.453 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.661 -10.812 -10.443 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.999 -12.368 -11.174 1.00 0.00 H new ATOM 66 N THR A 8 -4.811 -11.699 -7.934 1.00 0.00 N ATOM 67 CA THR A 8 -5.365 -12.051 -6.633 1.00 0.00 C ATOM 68 C THR A 8 -6.192 -10.906 -6.060 1.00 0.00 C ATOM 69 O THR A 8 -5.649 -9.892 -5.625 1.00 0.00 O ATOM 70 CB THR A 8 -4.255 -12.420 -5.631 1.00 0.00 C ATOM 71 OG1 THR A 8 -3.447 -13.477 -6.161 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.850 -12.849 -4.298 1.00 0.00 C ATOM 0 H THR A 8 -4.145 -10.927 -7.914 1.00 0.00 H new ATOM 0 HA THR A 8 -6.008 -12.918 -6.787 1.00 0.00 H new ATOM 0 HB THR A 8 -3.636 -11.538 -5.468 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.743 -13.704 -5.518 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.047 -13.105 -3.607 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.440 -12.032 -3.883 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.490 -13.718 -4.448 1.00 0.00 H new ATOM 80 N GLY A 9 -7.511 -11.076 -6.062 1.00 0.00 N ATOM 81 CA GLY A 9 -8.392 -10.048 -5.539 1.00 0.00 C ATOM 82 C GLY A 9 -8.601 -8.910 -6.518 1.00 0.00 C ATOM 83 O GLY A 9 -8.046 -8.919 -7.617 1.00 0.00 O ATOM 0 H GLY A 9 -7.985 -11.907 -6.416 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -9.356 -10.492 -5.291 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.975 -9.654 -4.612 1.00 0.00 H new ATOM 87 N GLU A 10 -9.404 -7.929 -6.120 1.00 0.00 N ATOM 88 CA GLU A 10 -9.686 -6.780 -6.973 1.00 0.00 C ATOM 89 C GLU A 10 -9.731 -5.493 -6.154 1.00 0.00 C ATOM 90 O GLU A 10 -10.496 -5.378 -5.197 1.00 0.00 O ATOM 91 CB GLU A 10 -11.013 -6.976 -7.708 1.00 0.00 C ATOM 92 CG GLU A 10 -11.030 -8.192 -8.619 1.00 0.00 C ATOM 93 CD GLU A 10 -11.106 -9.496 -7.849 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.644 -9.489 -6.722 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.628 -10.524 -8.373 1.00 0.00 O ATOM 0 H GLU A 10 -9.871 -7.906 -5.213 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.882 -6.697 -7.705 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.814 -7.070 -6.975 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.226 -6.086 -8.300 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.882 -8.123 -9.295 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.132 -8.191 -9.237 1.00 0.00 H new ATOM 102 N LYS A 11 -8.904 -4.525 -6.538 1.00 0.00 N ATOM 103 CA LYS A 11 -8.849 -3.246 -5.842 1.00 0.00 C ATOM 104 C LYS A 11 -9.078 -2.089 -6.810 1.00 0.00 C ATOM 105 O LYS A 11 -8.700 -2.144 -7.980 1.00 0.00 O ATOM 106 CB LYS A 11 -7.497 -3.080 -5.144 1.00 0.00 C ATOM 107 CG LYS A 11 -7.212 -4.153 -4.107 1.00 0.00 C ATOM 108 CD LYS A 11 -7.667 -3.725 -2.722 1.00 0.00 C ATOM 109 CE LYS A 11 -9.076 -4.213 -2.423 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.114 -5.682 -2.180 1.00 0.00 N ATOM 0 H LYS A 11 -8.263 -4.603 -7.328 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.642 -3.233 -5.094 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.706 -3.092 -5.894 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.464 -2.103 -4.662 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.719 -5.076 -4.388 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.144 -4.369 -4.089 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.978 -4.118 -1.974 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.633 -2.638 -2.647 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.464 -3.690 -1.549 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.731 -3.966 -3.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.013 -5.935 -1.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.034 -6.186 -3.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.322 -5.952 -1.562 1.00 0.00 H new ATOM 124 N PRO A 12 -9.711 -1.016 -6.312 1.00 0.00 N ATOM 125 CA PRO A 12 -10.003 0.174 -7.116 1.00 0.00 C ATOM 126 C PRO A 12 -8.743 0.958 -7.469 1.00 0.00 C ATOM 127 O PRO A 12 -8.661 1.574 -8.532 1.00 0.00 O ATOM 128 CB PRO A 12 -10.912 1.003 -6.206 1.00 0.00 C ATOM 129 CG PRO A 12 -10.559 0.571 -4.824 1.00 0.00 C ATOM 130 CD PRO A 12 -10.190 -0.883 -4.926 1.00 0.00 C ATOM 0 HA PRO A 12 -10.456 -0.082 -8.074 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.742 2.071 -6.343 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.964 0.818 -6.422 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.728 1.158 -4.432 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.399 0.714 -4.144 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.417 -1.153 -4.206 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.046 -1.530 -4.733 1.00 0.00 H new ATOM 138 N TYR A 13 -7.765 0.931 -6.571 1.00 0.00 N ATOM 139 CA TYR A 13 -6.510 1.642 -6.787 1.00 0.00 C ATOM 140 C TYR A 13 -5.326 0.823 -6.281 1.00 0.00 C ATOM 141 O TYR A 13 -5.375 0.247 -5.194 1.00 0.00 O ATOM 142 CB TYR A 13 -6.541 3.000 -6.085 1.00 0.00 C ATOM 143 CG TYR A 13 -7.801 3.792 -6.355 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.919 4.579 -7.494 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.872 3.752 -5.472 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.067 5.305 -7.744 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.025 4.474 -5.715 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.118 5.249 -6.852 1.00 0.00 C ATOM 149 OH TYR A 13 -11.264 5.969 -7.098 1.00 0.00 O ATOM 0 H TYR A 13 -7.817 0.425 -5.687 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.390 1.797 -7.859 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.441 2.847 -5.010 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.679 3.585 -6.405 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.099 4.624 -8.196 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.803 3.146 -4.580 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.142 5.913 -8.633 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.849 4.432 -5.018 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.907 5.819 -6.374 1.00 0.00 H new ATOM 159 N ILE A 14 -4.264 0.776 -7.078 1.00 0.00 N ATOM 160 CA ILE A 14 -3.067 0.030 -6.712 1.00 0.00 C ATOM 161 C ILE A 14 -1.804 0.774 -7.132 1.00 0.00 C ATOM 162 O ILE A 14 -1.676 1.204 -8.279 1.00 0.00 O ATOM 163 CB ILE A 14 -3.059 -1.372 -7.351 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.280 -2.172 -6.892 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.775 -2.107 -6.999 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.456 -3.481 -7.629 1.00 0.00 C ATOM 0 H ILE A 14 -4.208 1.246 -7.982 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.081 -0.074 -5.627 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.106 -1.262 -8.434 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.192 -2.374 -5.825 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.175 -1.564 -7.028 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.784 -3.096 -7.458 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.919 -1.543 -7.370 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.700 -2.210 -5.916 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.340 -3.995 -7.252 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.576 -3.285 -8.695 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.578 -4.108 -7.472 1.00 0.00 H new ATOM 178 N CYS A 15 -0.872 0.923 -6.196 1.00 0.00 N ATOM 179 CA CYS A 15 0.382 1.615 -6.468 1.00 0.00 C ATOM 180 C CYS A 15 1.352 0.707 -7.220 1.00 0.00 C ATOM 181 O CYS A 15 2.227 0.085 -6.619 1.00 0.00 O ATOM 182 CB CYS A 15 1.020 2.091 -5.162 1.00 0.00 C ATOM 183 SG CYS A 15 2.420 3.234 -5.391 1.00 0.00 S ATOM 0 H CYS A 15 -0.962 0.573 -5.242 1.00 0.00 H new ATOM 0 HA CYS A 15 0.162 2.480 -7.093 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.259 2.583 -4.556 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.362 1.222 -4.600 1.00 0.00 H new ATOM 188 N ALA A 16 1.188 0.637 -8.537 1.00 0.00 N ATOM 189 CA ALA A 16 2.050 -0.192 -9.370 1.00 0.00 C ATOM 190 C ALA A 16 3.515 -0.027 -8.980 1.00 0.00 C ATOM 191 O ALA A 16 4.270 -0.998 -8.943 1.00 0.00 O ATOM 192 CB ALA A 16 1.851 0.150 -10.839 1.00 0.00 C ATOM 0 H ALA A 16 0.467 1.144 -9.050 1.00 0.00 H new ATOM 0 HA ALA A 16 1.774 -1.234 -9.210 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.501 -0.477 -11.450 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.812 -0.027 -11.116 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.098 1.199 -11.005 1.00 0.00 H new ATOM 198 N GLU A 17 3.910 1.209 -8.692 1.00 0.00 N ATOM 199 CA GLU A 17 5.286 1.501 -8.307 1.00 0.00 C ATOM 200 C GLU A 17 5.834 0.416 -7.384 1.00 0.00 C ATOM 201 O GLU A 17 6.802 -0.268 -7.718 1.00 0.00 O ATOM 202 CB GLU A 17 5.367 2.863 -7.614 1.00 0.00 C ATOM 203 CG GLU A 17 5.451 4.033 -8.581 1.00 0.00 C ATOM 204 CD GLU A 17 6.795 4.118 -9.277 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.466 3.072 -9.401 1.00 0.00 O ATOM 206 OE2 GLU A 17 7.177 5.230 -9.698 1.00 0.00 O ATOM 0 H GLU A 17 3.297 2.024 -8.718 1.00 0.00 H new ATOM 0 HA GLU A 17 5.892 1.525 -9.212 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.491 2.990 -6.978 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.240 2.878 -6.962 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.664 3.939 -9.329 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.267 4.961 -8.040 1.00 0.00 H new ATOM 213 N CYS A 18 5.208 0.264 -6.222 1.00 0.00 N ATOM 214 CA CYS A 18 5.632 -0.736 -5.250 1.00 0.00 C ATOM 215 C CYS A 18 4.724 -1.961 -5.298 1.00 0.00 C ATOM 216 O CYS A 18 5.196 -3.096 -5.349 1.00 0.00 O ATOM 217 CB CYS A 18 5.629 -0.141 -3.840 1.00 0.00 C ATOM 218 SG CYS A 18 4.092 0.735 -3.406 1.00 0.00 S ATOM 0 H CYS A 18 4.405 0.821 -5.931 1.00 0.00 H new ATOM 0 HA CYS A 18 6.645 -1.046 -5.504 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.794 -0.942 -3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.467 0.550 -3.747 1.00 0.00 H new ATOM 223 N GLY A 19 3.416 -1.722 -5.281 1.00 0.00 N ATOM 224 CA GLY A 19 2.461 -2.815 -5.323 1.00 0.00 C ATOM 225 C GLY A 19 1.535 -2.823 -4.123 1.00 0.00 C ATOM 226 O GLY A 19 1.310 -3.867 -3.510 1.00 0.00 O ATOM 0 H GLY A 19 3.001 -0.791 -5.239 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.868 -2.741 -6.235 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.999 -3.762 -5.369 1.00 0.00 H new ATOM 230 N LYS A 20 0.998 -1.656 -3.785 1.00 0.00 N ATOM 231 CA LYS A 20 0.092 -1.531 -2.650 1.00 0.00 C ATOM 232 C LYS A 20 -1.352 -1.382 -3.120 1.00 0.00 C ATOM 233 O LYS A 20 -1.609 -1.148 -4.300 1.00 0.00 O ATOM 234 CB LYS A 20 0.484 -0.330 -1.787 1.00 0.00 C ATOM 235 CG LYS A 20 1.476 -0.669 -0.687 1.00 0.00 C ATOM 236 CD LYS A 20 2.041 0.585 -0.041 1.00 0.00 C ATOM 237 CE LYS A 20 3.315 0.285 0.735 1.00 0.00 C ATOM 238 NZ LYS A 20 3.553 1.281 1.816 1.00 0.00 N ATOM 0 H LYS A 20 1.175 -0.783 -4.281 1.00 0.00 H new ATOM 0 HA LYS A 20 0.170 -2.440 -2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.913 0.442 -2.426 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.415 0.092 -1.337 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.986 -1.281 0.071 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.290 -1.265 -1.100 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.248 1.330 -0.809 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.298 1.017 0.630 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.250 -0.713 1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.164 0.281 0.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.574 1.358 1.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.183 2.207 1.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.069 0.974 2.684 1.00 0.00 H new ATOM 252 N ALA A 21 -2.290 -1.520 -2.188 1.00 0.00 N ATOM 253 CA ALA A 21 -3.707 -1.397 -2.507 1.00 0.00 C ATOM 254 C ALA A 21 -4.390 -0.384 -1.594 1.00 0.00 C ATOM 255 O ALA A 21 -4.315 -0.488 -0.370 1.00 0.00 O ATOM 256 CB ALA A 21 -4.391 -2.752 -2.400 1.00 0.00 C ATOM 0 H ALA A 21 -2.094 -1.717 -1.207 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.793 -1.038 -3.533 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.449 -2.646 -2.641 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.928 -3.449 -3.098 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.287 -3.133 -1.384 1.00 0.00 H new ATOM 262 N PHE A 22 -5.055 0.595 -2.198 1.00 0.00 N ATOM 263 CA PHE A 22 -5.749 1.629 -1.438 1.00 0.00 C ATOM 264 C PHE A 22 -7.245 1.614 -1.742 1.00 0.00 C ATOM 265 O PHE A 22 -7.698 0.926 -2.658 1.00 0.00 O ATOM 266 CB PHE A 22 -5.166 3.006 -1.759 1.00 0.00 C ATOM 267 CG PHE A 22 -3.741 3.172 -1.316 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.723 2.462 -1.932 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.418 4.037 -0.283 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.411 2.611 -1.526 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.107 4.192 0.127 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.102 3.478 -0.496 1.00 0.00 C ATOM 0 H PHE A 22 -5.128 0.694 -3.210 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.609 1.422 -0.377 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.226 3.175 -2.834 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.778 3.771 -1.281 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.958 1.784 -2.739 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.200 4.597 0.208 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.627 2.050 -2.014 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.869 4.870 0.933 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.077 3.597 -0.178 1.00 0.00 H new ATOM 282 N THR A 23 -8.008 2.377 -0.965 1.00 0.00 N ATOM 283 CA THR A 23 -9.452 2.451 -1.149 1.00 0.00 C ATOM 284 C THR A 23 -9.860 3.782 -1.770 1.00 0.00 C ATOM 285 O THR A 23 -10.544 3.815 -2.794 1.00 0.00 O ATOM 286 CB THR A 23 -10.198 2.272 0.187 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.783 1.056 0.820 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.703 2.247 -0.032 1.00 0.00 C ATOM 0 H THR A 23 -7.650 2.952 -0.203 1.00 0.00 H new ATOM 0 HA THR A 23 -9.727 1.639 -1.823 1.00 0.00 H new ATOM 0 HB THR A 23 -9.955 3.118 0.830 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.260 0.950 1.669 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.208 2.120 0.926 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.020 3.185 -0.488 1.00 0.00 H new ATOM 0 HG23 THR A 23 -11.961 1.418 -0.691 1.00 0.00 H new ATOM 296 N ILE A 24 -9.435 4.875 -1.147 1.00 0.00 N ATOM 297 CA ILE A 24 -9.755 6.209 -1.641 1.00 0.00 C ATOM 298 C ILE A 24 -8.635 6.753 -2.521 1.00 0.00 C ATOM 299 O ILE A 24 -7.500 6.910 -2.072 1.00 0.00 O ATOM 300 CB ILE A 24 -10.007 7.193 -0.484 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.905 6.550 0.575 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.632 8.478 -1.007 1.00 0.00 C ATOM 303 CD1 ILE A 24 -11.006 7.355 1.852 1.00 0.00 C ATOM 0 H ILE A 24 -8.868 4.864 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.666 6.116 -2.232 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.051 7.439 -0.022 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.904 6.416 0.160 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.522 5.557 0.810 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.804 9.163 -0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.959 8.943 -1.728 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.581 8.250 -1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.658 6.839 2.557 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -10.015 7.467 2.291 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.418 8.339 1.630 1.00 0.00 H new ATOM 315 N ARG A 25 -8.962 7.039 -3.777 1.00 0.00 N ATOM 316 CA ARG A 25 -7.984 7.566 -4.720 1.00 0.00 C ATOM 317 C ARG A 25 -6.986 8.480 -4.015 1.00 0.00 C ATOM 318 O ARG A 25 -5.778 8.375 -4.224 1.00 0.00 O ATOM 319 CB ARG A 25 -8.687 8.330 -5.843 1.00 0.00 C ATOM 320 CG ARG A 25 -7.753 9.210 -6.659 1.00 0.00 C ATOM 321 CD ARG A 25 -8.286 9.435 -8.065 1.00 0.00 C ATOM 322 NE ARG A 25 -7.344 10.182 -8.894 1.00 0.00 N ATOM 323 CZ ARG A 25 -6.336 9.619 -9.551 1.00 0.00 C ATOM 324 NH1 ARG A 25 -6.139 8.310 -9.475 1.00 0.00 N ATOM 325 NH2 ARG A 25 -5.521 10.367 -10.285 1.00 0.00 N ATOM 0 H ARG A 25 -9.897 6.914 -4.165 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.439 6.724 -5.148 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.173 7.616 -6.508 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.473 8.950 -5.412 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.627 10.170 -6.159 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.768 8.746 -6.712 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.495 8.472 -8.532 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.231 9.976 -8.012 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.467 11.192 -8.973 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.762 7.732 -8.911 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.364 7.881 -9.981 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.669 11.374 -10.345 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.747 9.934 -10.789 1.00 0.00 H new ATOM 339 N SER A 26 -7.501 9.376 -3.180 1.00 0.00 N ATOM 340 CA SER A 26 -6.656 10.312 -2.447 1.00 0.00 C ATOM 341 C SER A 26 -5.706 9.569 -1.513 1.00 0.00 C ATOM 342 O SER A 26 -4.500 9.811 -1.515 1.00 0.00 O ATOM 343 CB SER A 26 -7.517 11.290 -1.645 1.00 0.00 C ATOM 344 OG SER A 26 -8.192 12.196 -2.501 1.00 0.00 O ATOM 0 H SER A 26 -8.499 9.474 -2.994 1.00 0.00 H new ATOM 0 HA SER A 26 -6.063 10.871 -3.171 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.244 10.736 -1.051 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.889 11.844 -0.947 1.00 0.00 H new ATOM 0 HG SER A 26 -8.737 12.809 -1.964 1.00 0.00 H new ATOM 350 N ASN A 27 -6.260 8.662 -0.714 1.00 0.00 N ATOM 351 CA ASN A 27 -5.463 7.883 0.226 1.00 0.00 C ATOM 352 C ASN A 27 -4.231 7.299 -0.458 1.00 0.00 C ATOM 353 O ASN A 27 -3.245 6.961 0.198 1.00 0.00 O ATOM 354 CB ASN A 27 -6.306 6.759 0.831 1.00 0.00 C ATOM 355 CG ASN A 27 -5.624 6.098 2.014 1.00 0.00 C ATOM 356 OD1 ASN A 27 -4.413 6.224 2.197 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.402 5.389 2.825 1.00 0.00 N ATOM 0 H ASN A 27 -7.257 8.449 -0.699 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.132 8.549 1.023 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.269 7.160 1.148 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -6.509 6.009 0.067 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.000 4.922 3.638 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.401 5.312 2.635 1.00 0.00 H new ATOM 364 N LEU A 28 -4.294 7.184 -1.780 1.00 0.00 N ATOM 365 CA LEU A 28 -3.183 6.642 -2.555 1.00 0.00 C ATOM 366 C LEU A 28 -2.207 7.744 -2.952 1.00 0.00 C ATOM 367 O LEU A 28 -0.992 7.541 -2.948 1.00 0.00 O ATOM 368 CB LEU A 28 -3.706 5.933 -3.805 1.00 0.00 C ATOM 369 CG LEU A 28 -2.665 5.608 -4.877 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.726 4.513 -4.395 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.346 5.196 -6.174 1.00 0.00 C ATOM 0 H LEU A 28 -5.103 7.459 -2.338 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.654 5.922 -1.931 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.184 5.003 -3.498 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.479 6.556 -4.255 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.076 6.505 -5.068 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.992 4.295 -5.171 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.212 4.845 -3.493 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.300 3.613 -4.175 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.590 4.968 -6.926 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.960 4.313 -5.998 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.976 6.011 -6.529 1.00 0.00 H new ATOM 383 N ILE A 29 -2.745 8.910 -3.292 1.00 0.00 N ATOM 384 CA ILE A 29 -1.921 10.045 -3.688 1.00 0.00 C ATOM 385 C ILE A 29 -0.917 10.402 -2.598 1.00 0.00 C ATOM 386 O ILE A 29 0.274 10.564 -2.864 1.00 0.00 O ATOM 387 CB ILE A 29 -2.782 11.283 -4.004 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.859 10.934 -5.033 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.907 12.421 -4.509 1.00 0.00 C ATOM 390 CD1 ILE A 29 -3.308 10.309 -6.296 1.00 0.00 C ATOM 0 H ILE A 29 -3.748 9.094 -3.301 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.385 9.747 -4.589 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.275 11.608 -3.088 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.574 10.248 -4.580 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.407 11.839 -5.294 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.529 13.289 -4.728 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.175 12.683 -3.746 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.390 12.107 -5.416 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.127 10.088 -6.980 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.615 11.002 -6.772 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.784 9.386 -6.047 1.00 0.00 H new ATOM 402 N LYS A 30 -1.405 10.522 -1.368 1.00 0.00 N ATOM 403 CA LYS A 30 -0.551 10.857 -0.235 1.00 0.00 C ATOM 404 C LYS A 30 0.562 9.826 -0.068 1.00 0.00 C ATOM 405 O LYS A 30 1.554 10.074 0.618 1.00 0.00 O ATOM 406 CB LYS A 30 -1.380 10.939 1.049 1.00 0.00 C ATOM 407 CG LYS A 30 -0.819 11.910 2.074 1.00 0.00 C ATOM 408 CD LYS A 30 -1.162 11.482 3.491 1.00 0.00 C ATOM 409 CE LYS A 30 -0.314 10.301 3.938 1.00 0.00 C ATOM 410 NZ LYS A 30 1.029 10.732 4.417 1.00 0.00 N ATOM 0 H LYS A 30 -2.388 10.392 -1.130 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.097 11.828 -0.430 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.397 11.238 0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.441 9.947 1.496 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.264 11.972 1.963 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.217 12.908 1.888 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.009 12.319 4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.217 11.215 3.546 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.829 9.765 4.735 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.197 9.603 3.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.576 9.898 4.713 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 1.531 11.221 3.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.919 11.378 5.225 1.00 0.00 H new ATOM 424 N HIS A 31 0.390 8.670 -0.701 1.00 0.00 N ATOM 425 CA HIS A 31 1.381 7.602 -0.624 1.00 0.00 C ATOM 426 C HIS A 31 2.353 7.677 -1.798 1.00 0.00 C ATOM 427 O HIS A 31 3.554 7.867 -1.609 1.00 0.00 O ATOM 428 CB HIS A 31 0.691 6.238 -0.605 1.00 0.00 C ATOM 429 CG HIS A 31 1.579 5.111 -1.035 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.439 4.461 -0.176 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.737 4.519 -2.242 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.088 3.518 -0.836 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.680 3.533 -2.092 1.00 0.00 N ATOM 0 H HIS A 31 -0.425 8.449 -1.272 1.00 0.00 H new ATOM 0 HA HIS A 31 1.945 7.729 0.300 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.327 6.038 0.403 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.181 6.272 -1.258 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.556 4.675 0.814 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.218 4.775 -3.154 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.826 2.849 -0.419 1.00 0.00 H new ATOM 441 N GLN A 32 1.824 7.527 -3.008 1.00 0.00 N ATOM 442 CA GLN A 32 2.646 7.577 -4.212 1.00 0.00 C ATOM 443 C GLN A 32 3.694 8.680 -4.110 1.00 0.00 C ATOM 444 O GLN A 32 4.755 8.603 -4.730 1.00 0.00 O ATOM 445 CB GLN A 32 1.769 7.802 -5.445 1.00 0.00 C ATOM 446 CG GLN A 32 0.891 6.611 -5.793 1.00 0.00 C ATOM 447 CD GLN A 32 0.226 6.752 -7.148 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.402 5.910 -8.029 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.543 7.820 -7.322 1.00 0.00 N ATOM 0 H GLN A 32 0.831 7.370 -3.181 1.00 0.00 H new ATOM 0 HA GLN A 32 3.160 6.621 -4.311 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.135 8.673 -5.276 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.408 8.033 -6.297 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.495 5.704 -5.782 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.125 6.493 -5.027 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.661 8.493 -6.564 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.016 7.968 -8.213 1.00 0.00 H new ATOM 458 N LYS A 33 3.389 9.708 -3.325 1.00 0.00 N ATOM 459 CA LYS A 33 4.305 10.828 -3.140 1.00 0.00 C ATOM 460 C LYS A 33 5.688 10.338 -2.724 1.00 0.00 C ATOM 461 O LYS A 33 6.703 10.799 -3.246 1.00 0.00 O ATOM 462 CB LYS A 33 3.756 11.794 -2.088 1.00 0.00 C ATOM 463 CG LYS A 33 3.903 11.288 -0.663 1.00 0.00 C ATOM 464 CD LYS A 33 3.321 12.270 0.340 1.00 0.00 C ATOM 465 CE LYS A 33 3.884 12.041 1.735 1.00 0.00 C ATOM 466 NZ LYS A 33 5.307 12.465 1.835 1.00 0.00 N ATOM 0 H LYS A 33 2.514 9.789 -2.807 1.00 0.00 H new ATOM 0 HA LYS A 33 4.396 11.351 -4.092 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.271 12.750 -2.180 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.701 11.979 -2.292 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.401 10.325 -0.564 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.957 11.122 -0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.539 13.289 0.021 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.236 12.168 0.363 1.00 0.00 H new ATOM 0 HE2 LYS A 33 3.289 12.593 2.462 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.801 10.985 1.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.564 12.584 2.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.916 11.740 1.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.436 13.367 1.335 1.00 0.00 H new ATOM 480 N ILE A 34 5.720 9.400 -1.783 1.00 0.00 N ATOM 481 CA ILE A 34 6.978 8.846 -1.300 1.00 0.00 C ATOM 482 C ILE A 34 7.898 8.478 -2.459 1.00 0.00 C ATOM 483 O ILE A 34 9.122 8.552 -2.342 1.00 0.00 O ATOM 484 CB ILE A 34 6.746 7.599 -0.427 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.330 6.411 -1.298 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.690 7.881 0.631 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.338 5.090 -0.561 1.00 0.00 C ATOM 0 H ILE A 34 4.889 9.008 -1.340 1.00 0.00 H new ATOM 0 HA ILE A 34 7.451 9.619 -0.695 1.00 0.00 H new ATOM 0 HB ILE A 34 7.679 7.348 0.077 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.330 6.592 -1.692 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.002 6.345 -2.153 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.538 6.990 1.240 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.022 8.702 1.267 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.753 8.154 0.146 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.033 4.293 -1.239 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.343 4.886 -0.190 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.644 5.137 0.278 1.00 0.00 H new ATOM 499 N HIS A 35 7.301 8.084 -3.579 1.00 0.00 N ATOM 500 CA HIS A 35 8.067 7.706 -4.762 1.00 0.00 C ATOM 501 C HIS A 35 8.544 8.943 -5.517 1.00 0.00 C ATOM 502 O HIS A 35 9.617 8.940 -6.121 1.00 0.00 O ATOM 503 CB HIS A 35 7.222 6.826 -5.683 1.00 0.00 C ATOM 504 CG HIS A 35 6.764 5.553 -5.040 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.402 4.345 -5.225 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.724 5.305 -4.210 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.774 3.408 -4.537 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.752 3.965 -3.911 1.00 0.00 N ATOM 0 H HIS A 35 6.290 8.018 -3.693 1.00 0.00 H new ATOM 0 HA HIS A 35 8.940 7.142 -4.435 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.350 7.391 -6.013 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.801 6.585 -6.574 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.230 4.198 -5.803 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.006 6.027 -3.850 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.049 2.365 -4.494 1.00 0.00 H new ATOM 516 N THR A 36 7.739 10.001 -5.480 1.00 0.00 N ATOM 517 CA THR A 36 8.078 11.243 -6.163 1.00 0.00 C ATOM 518 C THR A 36 9.215 11.968 -5.452 1.00 0.00 C ATOM 519 O THR A 36 10.009 12.667 -6.082 1.00 0.00 O ATOM 520 CB THR A 36 6.861 12.184 -6.253 1.00 0.00 C ATOM 521 OG1 THR A 36 5.739 11.482 -6.799 1.00 0.00 O ATOM 522 CG2 THR A 36 7.177 13.395 -7.117 1.00 0.00 C ATOM 0 H THR A 36 6.848 10.022 -4.984 1.00 0.00 H new ATOM 0 HA THR A 36 8.396 10.974 -7.170 1.00 0.00 H new ATOM 0 HB THR A 36 6.620 12.528 -5.247 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.969 12.086 -6.851 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.303 14.045 -7.166 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.013 13.943 -6.683 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.441 13.066 -8.122 1.00 0.00 H new ATOM 530 N LYS A 37 9.289 11.797 -4.137 1.00 0.00 N ATOM 531 CA LYS A 37 10.331 12.433 -3.339 1.00 0.00 C ATOM 532 C LYS A 37 11.608 11.599 -3.347 1.00 0.00 C ATOM 533 O LYS A 37 12.246 11.417 -2.311 1.00 0.00 O ATOM 534 CB LYS A 37 9.849 12.635 -1.901 1.00 0.00 C ATOM 535 CG LYS A 37 9.156 13.967 -1.672 1.00 0.00 C ATOM 536 CD LYS A 37 10.158 15.082 -1.424 1.00 0.00 C ATOM 537 CE LYS A 37 9.517 16.257 -0.703 1.00 0.00 C ATOM 538 NZ LYS A 37 10.243 17.531 -0.963 1.00 0.00 N ATOM 0 H LYS A 37 8.639 11.223 -3.600 1.00 0.00 H new ATOM 0 HA LYS A 37 10.551 13.405 -3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.163 11.829 -1.640 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.702 12.558 -1.227 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.544 14.213 -2.539 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.482 13.886 -0.819 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.990 14.700 -0.832 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.572 15.419 -2.374 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.480 16.358 -1.024 1.00 0.00 H new ATOM 0 HE3 LYS A 37 9.501 16.060 0.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.775 18.308 -0.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.226 17.444 -0.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.236 17.732 -1.983 1.00 0.00 H new ATOM 552 N GLN A 38 11.974 11.097 -4.522 1.00 0.00 N ATOM 553 CA GLN A 38 13.176 10.283 -4.663 1.00 0.00 C ATOM 554 C GLN A 38 14.279 11.059 -5.374 1.00 0.00 C ATOM 555 O GLN A 38 15.440 11.025 -4.965 1.00 0.00 O ATOM 556 CB GLN A 38 12.860 9.000 -5.434 1.00 0.00 C ATOM 557 CG GLN A 38 13.892 7.902 -5.236 1.00 0.00 C ATOM 558 CD GLN A 38 13.817 6.829 -6.305 1.00 0.00 C ATOM 559 OE1 GLN A 38 12.902 6.005 -6.309 1.00 0.00 O ATOM 560 NE2 GLN A 38 14.780 6.835 -7.219 1.00 0.00 N ATOM 0 H GLN A 38 11.456 11.239 -5.389 1.00 0.00 H new ATOM 0 HA GLN A 38 13.527 10.022 -3.665 1.00 0.00 H new ATOM 0 HB2 GLN A 38 11.883 8.630 -5.122 1.00 0.00 H new ATOM 0 HB3 GLN A 38 12.788 9.233 -6.496 1.00 0.00 H new ATOM 0 HG2 GLN A 38 14.889 8.342 -5.238 1.00 0.00 H new ATOM 0 HG3 GLN A 38 13.747 7.445 -4.257 1.00 0.00 H new ATOM 0 HE21 GLN A 38 15.519 7.537 -7.177 1.00 0.00 H new ATOM 0 HE22 GLN A 38 14.781 6.138 -7.963 1.00 0.00 H new ATOM 569 N LYS A 39 13.909 11.760 -6.441 1.00 0.00 N ATOM 570 CA LYS A 39 14.866 12.546 -7.210 1.00 0.00 C ATOM 571 C LYS A 39 14.980 13.962 -6.653 1.00 0.00 C ATOM 572 O LYS A 39 13.992 14.576 -6.248 1.00 0.00 O ATOM 573 CB LYS A 39 14.450 12.598 -8.682 1.00 0.00 C ATOM 574 CG LYS A 39 13.083 13.222 -8.905 1.00 0.00 C ATOM 575 CD LYS A 39 12.397 12.638 -10.129 1.00 0.00 C ATOM 576 CE LYS A 39 11.760 11.291 -9.821 1.00 0.00 C ATOM 577 NZ LYS A 39 10.696 10.944 -10.803 1.00 0.00 N ATOM 0 H LYS A 39 12.952 11.799 -6.793 1.00 0.00 H new ATOM 0 HA LYS A 39 15.840 12.063 -7.131 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.194 13.164 -9.242 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.449 11.586 -9.087 1.00 0.00 H new ATOM 0 HG2 LYS A 39 12.460 13.060 -8.025 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.189 14.300 -9.026 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.634 13.330 -10.484 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.123 12.523 -10.934 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.527 10.516 -9.827 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.336 11.311 -8.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.287 10.020 -10.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.951 11.670 -10.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.106 10.900 -11.758 1.00 0.00 H new ATOM 591 N PRO A 40 16.211 14.493 -6.631 1.00 0.00 N ATOM 592 CA PRO A 40 16.481 15.843 -6.128 1.00 0.00 C ATOM 593 C PRO A 40 15.923 16.926 -7.044 1.00 0.00 C ATOM 594 O PRO A 40 15.216 17.829 -6.596 1.00 0.00 O ATOM 595 CB PRO A 40 18.010 15.909 -6.092 1.00 0.00 C ATOM 596 CG PRO A 40 18.456 14.921 -7.114 1.00 0.00 C ATOM 597 CD PRO A 40 17.433 13.818 -7.097 1.00 0.00 C ATOM 0 HA PRO A 40 16.010 16.019 -5.161 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.369 16.911 -6.327 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.394 15.657 -5.104 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.518 15.381 -8.100 1.00 0.00 H new ATOM 0 HG3 PRO A 40 19.448 14.537 -6.878 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.298 13.380 -8.086 1.00 0.00 H new ATOM 0 HD3 PRO A 40 17.725 13.009 -6.427 1.00 0.00 H new ATOM 605 N SER A 41 16.245 16.831 -8.330 1.00 0.00 N ATOM 606 CA SER A 41 15.778 17.805 -9.310 1.00 0.00 C ATOM 607 C SER A 41 15.249 17.108 -10.560 1.00 0.00 C ATOM 608 O SER A 41 15.636 17.440 -11.679 1.00 0.00 O ATOM 609 CB SER A 41 16.910 18.763 -9.687 1.00 0.00 C ATOM 610 OG SER A 41 16.398 19.977 -10.210 1.00 0.00 O ATOM 0 H SER A 41 16.828 16.089 -8.718 1.00 0.00 H new ATOM 0 HA SER A 41 14.964 18.374 -8.861 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.522 18.971 -8.809 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.560 18.291 -10.424 1.00 0.00 H new ATOM 0 HG SER A 41 17.141 20.573 -10.442 1.00 0.00 H new ATOM 616 N GLY A 42 14.361 16.139 -10.358 1.00 0.00 N ATOM 617 CA GLY A 42 13.793 15.410 -11.477 1.00 0.00 C ATOM 618 C GLY A 42 12.360 15.813 -11.764 1.00 0.00 C ATOM 619 O GLY A 42 11.787 16.670 -11.091 1.00 0.00 O ATOM 0 H GLY A 42 14.025 15.846 -9.440 1.00 0.00 H new ATOM 0 HA2 GLY A 42 14.401 15.583 -12.365 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.832 14.341 -11.267 1.00 0.00 H new ATOM 623 N PRO A 43 11.759 15.187 -12.787 1.00 0.00 N ATOM 624 CA PRO A 43 10.377 15.471 -13.186 1.00 0.00 C ATOM 625 C PRO A 43 9.364 14.975 -12.160 1.00 0.00 C ATOM 626 O PRO A 43 9.736 14.463 -11.104 1.00 0.00 O ATOM 627 CB PRO A 43 10.224 14.704 -14.502 1.00 0.00 C ATOM 628 CG PRO A 43 11.225 13.604 -14.418 1.00 0.00 C ATOM 629 CD PRO A 43 12.382 14.155 -13.633 1.00 0.00 C ATOM 0 HA PRO A 43 10.190 16.541 -13.276 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.213 14.312 -14.616 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.415 15.348 -15.360 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.802 12.728 -13.926 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.543 13.289 -15.412 1.00 0.00 H new ATOM 0 HD2 PRO A 43 12.866 13.383 -13.035 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.146 14.578 -14.286 1.00 0.00 H new ATOM 637 N SER A 44 8.083 15.130 -12.477 1.00 0.00 N ATOM 638 CA SER A 44 7.016 14.701 -11.581 1.00 0.00 C ATOM 639 C SER A 44 6.934 13.178 -11.523 1.00 0.00 C ATOM 640 O SER A 44 6.847 12.590 -10.445 1.00 0.00 O ATOM 641 CB SER A 44 5.675 15.278 -12.037 1.00 0.00 C ATOM 642 OG SER A 44 4.788 15.432 -10.942 1.00 0.00 O ATOM 0 H SER A 44 7.759 15.550 -13.348 1.00 0.00 H new ATOM 0 HA SER A 44 7.243 15.074 -10.582 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.835 16.243 -12.518 1.00 0.00 H new ATOM 0 HB3 SER A 44 5.227 14.621 -12.782 1.00 0.00 H new ATOM 0 HG SER A 44 3.939 15.804 -11.259 1.00 0.00 H new ATOM 648 N SER A 45 6.962 12.546 -12.692 1.00 0.00 N ATOM 649 CA SER A 45 6.887 11.092 -12.777 1.00 0.00 C ATOM 650 C SER A 45 7.263 10.609 -14.175 1.00 0.00 C ATOM 651 O SER A 45 7.135 11.344 -15.153 1.00 0.00 O ATOM 652 CB SER A 45 5.479 10.611 -12.420 1.00 0.00 C ATOM 653 OG SER A 45 4.499 11.294 -13.183 1.00 0.00 O ATOM 0 H SER A 45 7.036 13.018 -13.593 1.00 0.00 H new ATOM 0 HA SER A 45 7.598 10.674 -12.064 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.401 9.539 -12.599 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.295 10.772 -11.358 1.00 0.00 H new ATOM 0 HG SER A 45 3.608 10.968 -12.938 1.00 0.00 H new ATOM 659 N GLY A 46 7.729 9.367 -14.259 1.00 0.00 N ATOM 660 CA GLY A 46 8.117 8.806 -15.540 1.00 0.00 C ATOM 661 C GLY A 46 7.111 9.107 -16.634 1.00 0.00 C ATOM 662 O GLY A 46 5.919 9.198 -16.343 1.00 0.00 O ATOM 0 H GLY A 46 7.845 8.739 -13.463 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.091 9.203 -15.827 1.00 0.00 H new ATOM 0 HA3 GLY A 46 8.229 7.726 -15.441 1.00 0.00 H new TER 666 GLY A 46 HETATM 667 ZN ZN A 201 3.950 2.920 -3.648 1.00 0.00 ZN