USER MOD reduce.3.24.130724 H: found=0, std=0, add=519, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 521 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: B 29 LYS NZ :NH3+ -156:sc=-0.00693 (180deg=-0.106) USER MOD Set 1.2: B 30 LYS NZ :NH3+ -105:sc= -0.0416 (180deg=-0.349) USER MOD Set 2.1: A 6 LYS NZ :NH3+ -175:sc= 0.0484 (180deg=-0.238) USER MOD Set 2.2: A 10 THR OG1 : rot 73:sc= 0.409 USER MOD Single : A 5 LYS NZ :NH3+ 131:sc= 0.0526 (180deg=-0.0887) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 167:sc= -0.0179 (180deg=-0.237) USER MOD Single : A 21 LYS NZ :NH3+ -169:sc= -0.0115 (180deg=-0.162) USER MOD Single : A 23 SER OG : rot 91:sc= 0.173 USER MOD Single : A 28 THR OG1 : rot 78:sc= 0.307 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.483) USER MOD Single : A 36 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00628) USER MOD Single : B 6 LYS NZ :NH3+ 171:sc= 0.249 (180deg=0.0623) USER MOD Single : B 8 THR OG1 : rot 180:sc= 0 USER MOD Single : B 12 THR OG1 : rot -130:sc= 0 USER MOD Single : B 14 LYS NZ :NH3+ 140:sc= -2.15 (180deg=-3.04!) USER MOD Single : B 15 SER OG : rot 84:sc= 0.443 USER MOD Single : B 16 MET CE :methyl 177:sc= -0.685 (180deg=-0.714) USER MOD Single : B 18 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.114) USER MOD Single : B 19 LYS NZ :NH3+ -169:sc= -0.0208 (180deg=-0.16) USER MOD Single : B 23 SER OG : rot 180:sc= 0 USER MOD Single : B 26 THR OG1 : rot 180:sc= 0 USER MOD Single : B 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : B 31 LYS NZ :NH3+ -168:sc= -0.0234 (180deg=-0.257) USER MOD ----------------------------------------------------------------- ATOM 26 N ILE A 3 0.291 -12.599 2.267 1.00 0.00 N ATOM 27 CA ILE A 3 -1.074 -12.148 2.596 1.00 0.00 C ATOM 28 C ILE A 3 -2.089 -12.953 1.765 1.00 0.00 C ATOM 29 O ILE A 3 -1.882 -13.199 0.575 1.00 0.00 O ATOM 30 CB ILE A 3 -1.189 -10.631 2.277 1.00 0.00 C ATOM 31 CG1 ILE A 3 -0.290 -9.792 3.221 1.00 0.00 C ATOM 32 CG2 ILE A 3 -2.648 -10.121 2.266 1.00 0.00 C ATOM 33 CD1 ILE A 3 -0.369 -8.265 3.001 1.00 0.00 C ATOM 0 HA ILE A 3 -1.284 -12.309 3.653 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.823 -10.499 1.259 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -0.566 -10.011 4.252 1.00 0.00 H new ATOM 0 HG13 ILE A 3 0.745 -10.111 3.093 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.659 -9.055 2.037 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -3.216 -10.661 1.509 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -3.099 -10.287 3.244 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.293 -7.761 3.706 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.063 -8.028 1.982 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.393 -7.927 3.160 1.00 0.00 H new ATOM 45 N PRO A 4 -3.214 -13.380 2.357 1.00 0.00 N ATOM 46 CA PRO A 4 -4.229 -14.200 1.672 1.00 0.00 C ATOM 47 C PRO A 4 -5.145 -13.400 0.737 1.00 0.00 C ATOM 48 O PRO A 4 -5.163 -12.170 0.679 1.00 0.00 O ATOM 49 CB PRO A 4 -5.034 -14.784 2.844 1.00 0.00 C ATOM 50 CG PRO A 4 -5.025 -13.642 3.847 1.00 0.00 C ATOM 51 CD PRO A 4 -3.578 -13.135 3.765 1.00 0.00 C ATOM 0 HA PRO A 4 -3.771 -14.941 1.017 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -6.047 -15.055 2.546 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.569 -15.683 3.248 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -5.742 -12.865 3.583 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -5.279 -13.982 4.851 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -3.507 -12.078 4.021 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -2.923 -13.674 4.450 1.00 0.00 H new ATOM 59 N LYS A 5 -5.951 -14.171 0.001 1.00 0.00 N ATOM 60 CA LYS A 5 -6.914 -13.626 -0.973 1.00 0.00 C ATOM 61 C LYS A 5 -7.900 -12.644 -0.325 1.00 0.00 C ATOM 62 O LYS A 5 -8.154 -11.539 -0.806 1.00 0.00 O ATOM 63 CB LYS A 5 -7.695 -14.806 -1.592 1.00 0.00 C ATOM 64 CG LYS A 5 -8.674 -14.372 -2.705 1.00 0.00 C ATOM 65 CD LYS A 5 -9.523 -15.539 -3.257 1.00 0.00 C ATOM 66 CE LYS A 5 -10.417 -16.215 -2.196 1.00 0.00 C ATOM 67 NZ LYS A 5 -11.350 -15.234 -1.622 1.00 0.00 N ATOM 0 H LYS A 5 -5.958 -15.189 0.060 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.362 -13.075 -1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.987 -15.527 -2.001 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -8.252 -15.317 -0.806 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -9.338 -13.600 -2.315 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -8.109 -13.924 -3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -10.152 -15.167 -4.066 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -8.858 -16.287 -3.689 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -10.973 -17.036 -2.648 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.798 -16.644 -1.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -12.314 -15.625 -1.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -11.072 -15.022 -0.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -11.326 -14.360 -2.186 1.00 0.00 H new ATOM 81 N LYS A 6 -8.466 -13.086 0.802 1.00 0.00 N ATOM 82 CA LYS A 6 -9.445 -12.288 1.562 1.00 0.00 C ATOM 83 C LYS A 6 -8.912 -10.888 1.886 1.00 0.00 C ATOM 84 O LYS A 6 -9.520 -9.863 1.585 1.00 0.00 O ATOM 85 CB LYS A 6 -9.817 -13.048 2.860 1.00 0.00 C ATOM 86 CG LYS A 6 -10.913 -12.376 3.721 1.00 0.00 C ATOM 87 CD LYS A 6 -10.426 -11.183 4.578 1.00 0.00 C ATOM 88 CE LYS A 6 -11.556 -10.543 5.408 1.00 0.00 C ATOM 89 NZ LYS A 6 -12.575 -9.979 4.509 1.00 0.00 N ATOM 0 H LYS A 6 -8.264 -13.997 1.214 1.00 0.00 H new ATOM 0 HA LYS A 6 -10.335 -12.152 0.947 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.150 -14.051 2.593 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.919 -13.162 3.467 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -11.711 -12.031 3.063 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -11.347 -13.126 4.382 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.636 -11.522 5.248 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.988 -10.428 3.925 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.007 -11.289 6.062 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.150 -9.761 6.050 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.292 -9.475 5.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.125 -9.316 3.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.030 -10.747 3.975 1.00 0.00 H new ATOM 103 N ILE A 7 -7.732 -10.858 2.512 1.00 0.00 N ATOM 104 CA ILE A 7 -7.101 -9.588 2.916 1.00 0.00 C ATOM 105 C ILE A 7 -6.835 -8.658 1.720 1.00 0.00 C ATOM 106 O ILE A 7 -7.022 -7.447 1.791 1.00 0.00 O ATOM 107 CB ILE A 7 -5.807 -9.865 3.723 1.00 0.00 C ATOM 108 CG1 ILE A 7 -6.105 -10.625 5.041 1.00 0.00 C ATOM 109 CG2 ILE A 7 -4.990 -8.579 4.002 1.00 0.00 C ATOM 110 CD1 ILE A 7 -6.991 -9.844 6.036 1.00 0.00 C ATOM 0 H ILE A 7 -7.193 -11.690 2.751 1.00 0.00 H new ATOM 0 HA ILE A 7 -7.804 -9.060 3.560 1.00 0.00 H new ATOM 0 HB ILE A 7 -5.190 -10.506 3.093 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -6.594 -11.569 4.800 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -5.161 -10.870 5.527 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -4.095 -8.833 4.570 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -4.702 -8.119 3.057 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.598 -7.879 4.576 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -7.151 -10.446 6.930 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -6.496 -8.912 6.310 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -7.952 -9.622 5.571 1.00 0.00 H new ATOM 122 N TRP A 8 -6.378 -9.241 0.606 1.00 0.00 N ATOM 123 CA TRP A 8 -6.171 -8.469 -0.639 1.00 0.00 C ATOM 124 C TRP A 8 -7.435 -7.720 -1.092 1.00 0.00 C ATOM 125 O TRP A 8 -7.410 -6.573 -1.537 1.00 0.00 O ATOM 126 CB TRP A 8 -5.672 -9.398 -1.770 1.00 0.00 C ATOM 127 CG TRP A 8 -4.223 -9.851 -1.542 1.00 0.00 C ATOM 128 CD1 TRP A 8 -3.730 -11.148 -1.759 1.00 0.00 C ATOM 129 CD2 TRP A 8 -3.094 -9.084 -1.176 1.00 0.00 C ATOM 130 NE1 TRP A 8 -2.390 -11.211 -1.547 1.00 0.00 N ATOM 131 CE2 TRP A 8 -1.977 -9.961 -1.191 1.00 0.00 C ATOM 132 CE3 TRP A 8 -2.903 -7.732 -0.870 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -0.707 -9.465 -0.890 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -1.628 -7.252 -0.564 1.00 0.00 C ATOM 135 CH2 TRP A 8 -0.532 -8.116 -0.573 1.00 0.00 C ATOM 0 H TRP A 8 -6.145 -10.231 0.534 1.00 0.00 H new ATOM 0 HA TRP A 8 -5.414 -7.716 -0.420 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -6.320 -10.272 -1.834 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -5.744 -8.878 -2.725 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.339 -11.989 -2.057 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -1.802 -12.039 -1.637 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -3.746 -7.057 -0.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.145 -10.128 -0.902 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.490 -6.209 -0.320 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.452 -7.741 -0.335 1.00 0.00 H new ATOM 146 N GLU A 9 -8.573 -8.413 -0.988 1.00 0.00 N ATOM 147 CA GLU A 9 -9.889 -7.809 -1.283 1.00 0.00 C ATOM 148 C GLU A 9 -10.223 -6.656 -0.324 1.00 0.00 C ATOM 149 O GLU A 9 -10.689 -5.582 -0.701 1.00 0.00 O ATOM 150 CB GLU A 9 -10.986 -8.891 -1.184 1.00 0.00 C ATOM 151 CG GLU A 9 -10.786 -10.034 -2.201 1.00 0.00 C ATOM 152 CD GLU A 9 -11.738 -11.192 -1.889 1.00 0.00 C ATOM 153 OE1 GLU A 9 -12.944 -11.042 -2.088 1.00 0.00 O ATOM 154 OE2 GLU A 9 -11.265 -12.234 -1.437 1.00 0.00 O ATOM 0 H GLU A 9 -8.616 -9.391 -0.703 1.00 0.00 H new ATOM 0 HA GLU A 9 -9.847 -7.401 -2.293 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -10.993 -9.304 -0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -11.961 -8.431 -1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.967 -9.667 -3.211 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.754 -10.383 -2.168 1.00 0.00 H new ATOM 161 N THR A 10 -9.975 -6.914 0.964 1.00 0.00 N ATOM 162 CA THR A 10 -10.257 -5.943 2.041 1.00 0.00 C ATOM 163 C THR A 10 -9.510 -4.615 1.839 1.00 0.00 C ATOM 164 O THR A 10 -10.051 -3.514 1.952 1.00 0.00 O ATOM 165 CB THR A 10 -9.857 -6.573 3.400 1.00 0.00 C ATOM 166 OG1 THR A 10 -10.602 -7.775 3.605 1.00 0.00 O ATOM 167 CG2 THR A 10 -10.099 -5.634 4.602 1.00 0.00 C ATOM 0 H THR A 10 -9.576 -7.793 1.294 1.00 0.00 H new ATOM 0 HA THR A 10 -11.323 -5.715 2.023 1.00 0.00 H new ATOM 0 HB THR A 10 -8.786 -6.771 3.348 1.00 0.00 H new ATOM 0 HG1 THR A 10 -10.258 -8.478 3.015 1.00 0.00 H new ATOM 0 HG21 THR A 10 -9.798 -6.136 5.522 1.00 0.00 H new ATOM 0 HG22 THR A 10 -9.512 -4.724 4.477 1.00 0.00 H new ATOM 0 HG23 THR A 10 -11.157 -5.379 4.657 1.00 0.00 H new ATOM 175 N VAL A 11 -8.218 -4.748 1.533 1.00 0.00 N ATOM 176 CA VAL A 11 -7.328 -3.584 1.373 1.00 0.00 C ATOM 177 C VAL A 11 -7.636 -2.750 0.121 1.00 0.00 C ATOM 178 O VAL A 11 -7.553 -1.524 0.143 1.00 0.00 O ATOM 179 CB VAL A 11 -5.839 -4.006 1.423 1.00 0.00 C ATOM 180 CG1 VAL A 11 -5.486 -4.640 2.788 1.00 0.00 C ATOM 181 CG2 VAL A 11 -5.417 -4.921 0.254 1.00 0.00 C ATOM 0 H VAL A 11 -7.760 -5.648 1.390 1.00 0.00 H new ATOM 0 HA VAL A 11 -7.526 -2.930 2.222 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.262 -3.089 1.306 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.434 -4.927 2.795 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.670 -3.918 3.583 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.104 -5.523 2.950 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.362 -5.176 0.354 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -6.014 -5.833 0.272 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.576 -4.401 -0.691 1.00 0.00 H new ATOM 191 N CYS A 12 -8.019 -3.445 -0.964 1.00 0.00 N ATOM 192 CA CYS A 12 -8.287 -2.850 -2.297 1.00 0.00 C ATOM 193 C CYS A 12 -8.598 -1.337 -2.336 1.00 0.00 C ATOM 194 O CYS A 12 -7.826 -0.568 -2.910 1.00 0.00 O ATOM 195 CB CYS A 12 -9.453 -3.606 -2.980 1.00 0.00 C ATOM 196 SG CYS A 12 -9.001 -5.130 -3.844 1.00 0.00 S ATOM 0 H CYS A 12 -8.155 -4.456 -0.945 1.00 0.00 H new ATOM 0 HA CYS A 12 -7.340 -2.960 -2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.199 -3.847 -2.222 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.929 -2.933 -3.693 1.00 0.00 H new ATOM 201 N PRO A 13 -9.702 -0.857 -1.741 1.00 0.00 N ATOM 202 CA PRO A 13 -10.098 0.564 -1.799 1.00 0.00 C ATOM 203 C PRO A 13 -9.125 1.509 -1.077 1.00 0.00 C ATOM 204 O PRO A 13 -8.686 2.537 -1.589 1.00 0.00 O ATOM 205 CB PRO A 13 -11.490 0.578 -1.142 1.00 0.00 C ATOM 206 CG PRO A 13 -11.434 -0.587 -0.164 1.00 0.00 C ATOM 207 CD PRO A 13 -10.662 -1.651 -0.957 1.00 0.00 C ATOM 0 HA PRO A 13 -10.095 0.935 -2.824 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -11.683 1.521 -0.631 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -12.283 0.446 -1.878 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -10.921 -0.317 0.759 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.430 -0.932 0.114 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -10.157 -2.357 -0.298 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.323 -2.232 -1.600 1.00 0.00 H new ATOM 215 N THR A 14 -8.791 1.128 0.158 1.00 0.00 N ATOM 216 CA THR A 14 -7.899 1.924 1.024 1.00 0.00 C ATOM 217 C THR A 14 -6.505 2.127 0.406 1.00 0.00 C ATOM 218 O THR A 14 -5.935 3.217 0.390 1.00 0.00 O ATOM 219 CB THR A 14 -7.773 1.204 2.389 1.00 0.00 C ATOM 220 OG1 THR A 14 -9.073 1.017 2.957 1.00 0.00 O ATOM 221 CG2 THR A 14 -6.895 1.965 3.403 1.00 0.00 C ATOM 0 H THR A 14 -9.125 0.266 0.590 1.00 0.00 H new ATOM 0 HA THR A 14 -8.335 2.916 1.145 1.00 0.00 H new ATOM 0 HB THR A 14 -7.288 0.249 2.189 1.00 0.00 H new ATOM 0 HG1 THR A 14 -8.990 0.560 3.820 1.00 0.00 H new ATOM 0 HG21 THR A 14 -6.849 1.405 4.337 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.889 2.080 2.999 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.325 2.949 3.590 1.00 0.00 H new ATOM 229 N VAL A 15 -5.944 1.022 -0.096 1.00 0.00 N ATOM 230 CA VAL A 15 -4.606 1.030 -0.716 1.00 0.00 C ATOM 231 C VAL A 15 -4.560 1.764 -2.064 1.00 0.00 C ATOM 232 O VAL A 15 -3.563 2.385 -2.429 1.00 0.00 O ATOM 233 CB VAL A 15 -4.045 -0.405 -0.870 1.00 0.00 C ATOM 234 CG1 VAL A 15 -3.921 -1.089 0.506 1.00 0.00 C ATOM 235 CG2 VAL A 15 -4.850 -1.275 -1.862 1.00 0.00 C ATOM 0 H VAL A 15 -6.394 0.106 -0.087 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.971 1.590 -0.029 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.050 -0.306 -1.304 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.525 -2.096 0.377 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.247 -0.512 1.139 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.903 -1.142 0.976 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.403 -2.267 -1.922 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.880 -1.362 -1.517 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.836 -0.810 -2.848 1.00 0.00 H new ATOM 245 N GLU A 16 -5.674 1.675 -2.805 1.00 0.00 N ATOM 246 CA GLU A 16 -5.788 2.224 -4.173 1.00 0.00 C ATOM 247 C GLU A 16 -5.127 3.604 -4.355 1.00 0.00 C ATOM 248 O GLU A 16 -4.215 3.739 -5.170 1.00 0.00 O ATOM 249 CB GLU A 16 -7.285 2.270 -4.577 1.00 0.00 C ATOM 250 CG GLU A 16 -7.585 2.771 -6.013 1.00 0.00 C ATOM 251 CD GLU A 16 -7.331 4.283 -6.161 1.00 0.00 C ATOM 252 OE1 GLU A 16 -7.994 5.066 -5.482 1.00 0.00 O ATOM 253 OE2 GLU A 16 -6.475 4.662 -6.958 1.00 0.00 O ATOM 0 H GLU A 16 -6.526 1.220 -2.476 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.234 1.556 -4.833 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.701 1.269 -4.468 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -7.812 2.913 -3.872 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -6.963 2.227 -6.724 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.623 2.551 -6.264 1.00 0.00 H new ATOM 260 N PRO A 17 -5.518 4.649 -3.609 1.00 0.00 N ATOM 261 CA PRO A 17 -4.992 6.016 -3.792 1.00 0.00 C ATOM 262 C PRO A 17 -3.460 6.080 -3.779 1.00 0.00 C ATOM 263 O PRO A 17 -2.815 6.716 -4.611 1.00 0.00 O ATOM 264 CB PRO A 17 -5.606 6.819 -2.630 1.00 0.00 C ATOM 265 CG PRO A 17 -5.971 5.756 -1.603 1.00 0.00 C ATOM 266 CD PRO A 17 -6.463 4.603 -2.483 1.00 0.00 C ATOM 0 HA PRO A 17 -5.261 6.416 -4.770 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -4.897 7.540 -2.224 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.483 7.381 -2.952 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.113 5.466 -0.996 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -6.744 6.102 -0.917 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -6.427 3.647 -1.960 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.493 4.750 -2.809 1.00 0.00 H new ATOM 274 N TRP A 18 -2.872 5.382 -2.802 1.00 0.00 N ATOM 275 CA TRP A 18 -1.404 5.321 -2.684 1.00 0.00 C ATOM 276 C TRP A 18 -0.763 4.579 -3.866 1.00 0.00 C ATOM 277 O TRP A 18 0.082 5.097 -4.591 1.00 0.00 O ATOM 278 CB TRP A 18 -0.982 4.630 -1.367 1.00 0.00 C ATOM 279 CG TRP A 18 -1.661 5.281 -0.159 1.00 0.00 C ATOM 280 CD1 TRP A 18 -1.720 6.647 0.165 1.00 0.00 C ATOM 281 CD2 TRP A 18 -2.353 4.623 0.872 1.00 0.00 C ATOM 282 NE1 TRP A 18 -2.411 6.844 1.318 1.00 0.00 N ATOM 283 CE2 TRP A 18 -2.809 5.621 1.771 1.00 0.00 C ATOM 284 CE3 TRP A 18 -2.620 3.277 1.123 1.00 0.00 C ATOM 285 CZ2 TRP A 18 -3.544 5.237 2.893 1.00 0.00 C ATOM 286 CZ3 TRP A 18 -3.354 2.909 2.252 1.00 0.00 C ATOM 287 CH2 TRP A 18 -3.818 3.889 3.133 1.00 0.00 C ATOM 0 H TRP A 18 -3.378 4.857 -2.089 1.00 0.00 H new ATOM 0 HA TRP A 18 -1.050 6.352 -2.687 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -1.243 3.572 -1.408 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.101 4.687 -1.254 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -1.275 7.435 -0.424 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.598 7.742 1.763 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -2.259 2.519 0.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.904 5.988 3.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.563 1.867 2.444 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.391 3.603 4.003 1.00 0.00 H new ATOM 298 N ALA A 19 -1.211 3.333 -4.061 1.00 0.00 N ATOM 299 CA ALA A 19 -0.635 2.414 -5.064 1.00 0.00 C ATOM 300 C ALA A 19 -0.549 3.023 -6.471 1.00 0.00 C ATOM 301 O ALA A 19 0.489 3.030 -7.134 1.00 0.00 O ATOM 302 CB ALA A 19 -1.484 1.126 -5.108 1.00 0.00 C ATOM 0 H ALA A 19 -1.983 2.929 -3.531 1.00 0.00 H new ATOM 0 HA ALA A 19 0.389 2.201 -4.756 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.067 0.440 -5.846 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.476 0.652 -4.127 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.509 1.375 -5.383 1.00 0.00 H new ATOM 308 N LYS A 20 -1.693 3.535 -6.929 1.00 0.00 N ATOM 309 CA LYS A 20 -1.769 4.244 -8.220 1.00 0.00 C ATOM 310 C LYS A 20 -0.816 5.448 -8.270 1.00 0.00 C ATOM 311 O LYS A 20 -0.077 5.672 -9.230 1.00 0.00 O ATOM 312 CB LYS A 20 -3.223 4.687 -8.504 1.00 0.00 C ATOM 313 CG LYS A 20 -4.119 3.546 -9.045 1.00 0.00 C ATOM 314 CD LYS A 20 -4.274 2.336 -8.097 1.00 0.00 C ATOM 315 CE LYS A 20 -5.171 1.227 -8.682 1.00 0.00 C ATOM 316 NZ LYS A 20 -4.555 0.676 -9.898 1.00 0.00 N ATOM 0 H LYS A 20 -2.581 3.475 -6.431 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.452 3.549 -8.997 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.661 5.079 -7.586 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.212 5.504 -9.226 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -5.108 3.951 -9.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.706 3.197 -9.991 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.289 1.923 -7.879 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.694 2.674 -7.150 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.314 0.436 -7.946 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.157 1.629 -8.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.039 -0.206 -10.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.640 1.364 -10.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.550 0.479 -9.719 1.00 0.00 H new ATOM 330 N LYS A 21 -0.854 6.245 -7.197 1.00 0.00 N ATOM 331 CA LYS A 21 0.067 7.389 -7.045 1.00 0.00 C ATOM 332 C LYS A 21 1.417 6.954 -6.435 1.00 0.00 C ATOM 333 O LYS A 21 1.949 7.518 -5.479 1.00 0.00 O ATOM 334 CB LYS A 21 -0.610 8.452 -6.147 1.00 0.00 C ATOM 335 CG LYS A 21 -1.947 8.969 -6.719 1.00 0.00 C ATOM 336 CD LYS A 21 -2.633 9.976 -5.772 1.00 0.00 C ATOM 337 CE LYS A 21 -3.987 10.481 -6.310 1.00 0.00 C ATOM 338 NZ LYS A 21 -3.787 11.197 -7.580 1.00 0.00 N ATOM 0 H LYS A 21 -1.506 6.125 -6.422 1.00 0.00 H new ATOM 0 HA LYS A 21 0.278 7.806 -8.030 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.786 8.025 -5.159 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.071 9.293 -6.015 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -1.769 9.443 -7.684 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.615 8.126 -6.897 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.786 9.506 -4.800 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.971 10.827 -5.614 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.665 9.641 -6.459 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.454 11.142 -5.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.664 11.692 -7.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -3.018 11.889 -7.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.537 10.517 -8.326 1.00 0.00 H new ATOM 352 N CYS A 22 1.992 5.912 -7.039 1.00 0.00 N ATOM 353 CA CYS A 22 3.270 5.346 -6.563 1.00 0.00 C ATOM 354 C CYS A 22 3.963 4.556 -7.684 1.00 0.00 C ATOM 355 O CYS A 22 3.433 4.312 -8.768 1.00 0.00 O ATOM 356 CB CYS A 22 2.992 4.414 -5.357 1.00 0.00 C ATOM 357 SG CYS A 22 4.498 3.880 -4.514 1.00 0.00 S ATOM 0 H CYS A 22 1.601 5.440 -7.855 1.00 0.00 H new ATOM 0 HA CYS A 22 3.929 6.159 -6.259 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.348 4.932 -4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.445 3.537 -5.702 1.00 0.00 H new ATOM 362 N SER A 23 5.199 4.145 -7.388 1.00 0.00 N ATOM 363 CA SER A 23 6.029 3.400 -8.354 1.00 0.00 C ATOM 364 C SER A 23 6.917 2.356 -7.657 1.00 0.00 C ATOM 365 O SER A 23 6.914 2.156 -6.441 1.00 0.00 O ATOM 366 CB SER A 23 6.914 4.401 -9.133 1.00 0.00 C ATOM 367 OG SER A 23 6.092 5.294 -9.891 1.00 0.00 O ATOM 0 H SER A 23 5.652 4.313 -6.489 1.00 0.00 H new ATOM 0 HA SER A 23 5.367 2.866 -9.036 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.535 4.967 -8.439 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.589 3.862 -9.798 1.00 0.00 H new ATOM 0 HG SER A 23 5.893 6.090 -9.355 1.00 0.00 H new ATOM 373 N GLY A 24 7.704 1.669 -8.490 1.00 0.00 N ATOM 374 CA GLY A 24 8.604 0.599 -8.024 1.00 0.00 C ATOM 375 C GLY A 24 7.939 -0.782 -8.056 1.00 0.00 C ATOM 376 O GLY A 24 6.752 -0.971 -8.330 1.00 0.00 O ATOM 0 H GLY A 24 7.739 1.833 -9.496 1.00 0.00 H new ATOM 0 HA2 GLY A 24 9.498 0.583 -8.648 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.929 0.819 -7.007 1.00 0.00 H new ATOM 380 N ASP A 25 8.769 -1.779 -7.745 1.00 0.00 N ATOM 381 CA ASP A 25 8.367 -3.199 -7.783 1.00 0.00 C ATOM 382 C ASP A 25 7.198 -3.514 -6.843 1.00 0.00 C ATOM 383 O ASP A 25 6.240 -4.208 -7.178 1.00 0.00 O ATOM 384 CB ASP A 25 9.578 -4.079 -7.400 1.00 0.00 C ATOM 385 CG ASP A 25 10.740 -3.846 -8.376 1.00 0.00 C ATOM 386 OD1 ASP A 25 10.611 -4.204 -9.548 1.00 0.00 O ATOM 387 OD2 ASP A 25 11.758 -3.298 -7.958 1.00 0.00 O ATOM 0 H ASP A 25 9.737 -1.633 -7.460 1.00 0.00 H new ATOM 0 HA ASP A 25 8.031 -3.413 -8.798 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.897 -3.848 -6.384 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.290 -5.130 -7.412 1.00 0.00 H new ATOM 392 N ILE A 26 7.311 -2.990 -5.619 1.00 0.00 N ATOM 393 CA ILE A 26 6.296 -3.222 -4.574 1.00 0.00 C ATOM 394 C ILE A 26 4.917 -2.693 -4.996 1.00 0.00 C ATOM 395 O ILE A 26 3.887 -3.348 -4.852 1.00 0.00 O ATOM 396 CB ILE A 26 6.734 -2.552 -3.248 1.00 0.00 C ATOM 397 CG1 ILE A 26 8.176 -2.935 -2.833 1.00 0.00 C ATOM 398 CG2 ILE A 26 5.730 -2.866 -2.116 1.00 0.00 C ATOM 399 CD1 ILE A 26 8.378 -4.445 -2.582 1.00 0.00 C ATOM 0 H ILE A 26 8.091 -2.403 -5.323 1.00 0.00 H new ATOM 0 HA ILE A 26 6.212 -4.299 -4.428 1.00 0.00 H new ATOM 0 HB ILE A 26 6.736 -1.476 -3.424 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.865 -2.612 -3.613 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.440 -2.388 -1.928 1.00 0.00 H new ATOM 0 HG21 ILE A 26 6.058 -2.385 -1.195 1.00 0.00 H new ATOM 0 HG22 ILE A 26 4.744 -2.491 -2.390 1.00 0.00 H new ATOM 0 HG23 ILE A 26 5.679 -3.944 -1.964 1.00 0.00 H new ATOM 0 HD11 ILE A 26 9.413 -4.631 -2.296 1.00 0.00 H new ATOM 0 HD12 ILE A 26 7.716 -4.772 -1.781 1.00 0.00 H new ATOM 0 HD13 ILE A 26 8.148 -4.999 -3.492 1.00 0.00 H new ATOM 411 N ALA A 27 4.913 -1.462 -5.519 1.00 0.00 N ATOM 412 CA ALA A 27 3.676 -0.835 -6.029 1.00 0.00 C ATOM 413 C ALA A 27 2.973 -1.721 -7.071 1.00 0.00 C ATOM 414 O ALA A 27 1.762 -1.945 -7.053 1.00 0.00 O ATOM 415 CB ALA A 27 4.013 0.534 -6.657 1.00 0.00 C ATOM 0 H ALA A 27 5.745 -0.878 -5.603 1.00 0.00 H new ATOM 0 HA ALA A 27 2.995 -0.706 -5.188 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.100 0.996 -7.033 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.463 1.180 -5.903 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.714 0.394 -7.479 1.00 0.00 H new ATOM 421 N THR A 28 3.786 -2.234 -7.999 1.00 0.00 N ATOM 422 CA THR A 28 3.304 -3.140 -9.060 1.00 0.00 C ATOM 423 C THR A 28 2.662 -4.414 -8.484 1.00 0.00 C ATOM 424 O THR A 28 1.613 -4.888 -8.921 1.00 0.00 O ATOM 425 CB THR A 28 4.486 -3.519 -9.987 1.00 0.00 C ATOM 426 OG1 THR A 28 5.071 -2.325 -10.518 1.00 0.00 O ATOM 427 CG2 THR A 28 4.060 -4.422 -11.165 1.00 0.00 C ATOM 0 H THR A 28 4.786 -2.040 -8.042 1.00 0.00 H new ATOM 0 HA THR A 28 2.535 -2.615 -9.626 1.00 0.00 H new ATOM 0 HB THR A 28 5.199 -4.078 -9.381 1.00 0.00 H new ATOM 0 HG1 THR A 28 5.646 -1.913 -9.840 1.00 0.00 H new ATOM 0 HG21 THR A 28 4.930 -4.654 -11.779 1.00 0.00 H new ATOM 0 HG22 THR A 28 3.632 -5.347 -10.778 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.317 -3.904 -11.771 1.00 0.00 H new ATOM 435 N TYR A 29 3.335 -4.981 -7.476 1.00 0.00 N ATOM 436 CA TYR A 29 2.864 -6.214 -6.817 1.00 0.00 C ATOM 437 C TYR A 29 1.480 -6.031 -6.184 1.00 0.00 C ATOM 438 O TYR A 29 0.527 -6.754 -6.467 1.00 0.00 O ATOM 439 CB TYR A 29 3.909 -6.670 -5.767 1.00 0.00 C ATOM 440 CG TYR A 29 3.484 -7.872 -4.945 1.00 0.00 C ATOM 441 CD1 TYR A 29 2.547 -7.729 -3.916 1.00 0.00 C ATOM 442 CD2 TYR A 29 4.009 -9.134 -5.231 1.00 0.00 C ATOM 443 CE1 TYR A 29 2.134 -8.843 -3.182 1.00 0.00 C ATOM 444 CE2 TYR A 29 3.595 -10.250 -4.497 1.00 0.00 C ATOM 445 CZ TYR A 29 2.654 -10.104 -3.475 1.00 0.00 C ATOM 446 OH TYR A 29 2.229 -11.206 -2.762 1.00 0.00 O ATOM 0 H TYR A 29 4.206 -4.610 -7.096 1.00 0.00 H new ATOM 0 HA TYR A 29 2.758 -6.991 -7.574 1.00 0.00 H new ATOM 0 HB2 TYR A 29 4.842 -6.906 -6.279 1.00 0.00 H new ATOM 0 HB3 TYR A 29 4.116 -5.839 -5.093 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.142 -6.754 -3.689 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.737 -9.248 -6.021 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.412 -8.728 -2.387 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.003 -11.225 -4.720 1.00 0.00 H new ATOM 0 HH TYR A 29 2.688 -12.006 -3.092 1.00 0.00 H new ATOM 456 N ILE A 30 1.379 -5.022 -5.316 1.00 0.00 N ATOM 457 CA ILE A 30 0.131 -4.713 -4.586 1.00 0.00 C ATOM 458 C ILE A 30 -1.061 -4.536 -5.539 1.00 0.00 C ATOM 459 O ILE A 30 -2.158 -5.062 -5.347 1.00 0.00 O ATOM 460 CB ILE A 30 0.364 -3.432 -3.741 1.00 0.00 C ATOM 461 CG1 ILE A 30 1.461 -3.682 -2.679 1.00 0.00 C ATOM 462 CG2 ILE A 30 -0.942 -2.924 -3.083 1.00 0.00 C ATOM 463 CD1 ILE A 30 1.949 -2.395 -1.985 1.00 0.00 C ATOM 0 H ILE A 30 2.152 -4.394 -5.095 1.00 0.00 H new ATOM 0 HA ILE A 30 -0.119 -5.550 -3.934 1.00 0.00 H new ATOM 0 HB ILE A 30 0.703 -2.647 -4.417 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.076 -4.368 -1.925 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.310 -4.174 -3.154 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -0.731 -2.026 -2.502 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -1.673 -2.692 -3.857 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -1.342 -3.696 -2.426 1.00 0.00 H new ATOM 0 HD11 ILE A 30 2.717 -2.645 -1.253 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.364 -1.715 -2.729 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.111 -1.913 -1.481 1.00 0.00 H new ATOM 475 N LYS A 31 -0.808 -3.756 -6.595 1.00 0.00 N ATOM 476 CA LYS A 31 -1.778 -3.557 -7.687 1.00 0.00 C ATOM 477 C LYS A 31 -2.280 -4.900 -8.239 1.00 0.00 C ATOM 478 O LYS A 31 -3.473 -5.151 -8.404 1.00 0.00 O ATOM 479 CB LYS A 31 -1.082 -2.714 -8.789 1.00 0.00 C ATOM 480 CG LYS A 31 -1.910 -2.406 -10.063 1.00 0.00 C ATOM 481 CD LYS A 31 -2.162 -3.609 -11.006 1.00 0.00 C ATOM 482 CE LYS A 31 -0.869 -4.328 -11.446 1.00 0.00 C ATOM 483 NZ LYS A 31 -1.212 -5.496 -12.270 1.00 0.00 N ATOM 0 H LYS A 31 0.067 -3.247 -6.721 1.00 0.00 H new ATOM 0 HA LYS A 31 -2.658 -3.031 -7.316 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.774 -1.766 -8.347 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.174 -3.235 -9.092 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.874 -1.998 -9.758 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.398 -1.626 -10.627 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.813 -4.324 -10.503 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.694 -3.261 -11.891 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.235 -3.645 -12.011 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -0.299 -4.642 -10.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.437 -6.189 -12.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.085 -5.931 -11.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.357 -5.195 -13.255 1.00 0.00 H new ATOM 497 N ARG A 32 -1.317 -5.783 -8.512 1.00 0.00 N ATOM 498 CA ARG A 32 -1.601 -7.122 -9.061 1.00 0.00 C ATOM 499 C ARG A 32 -2.536 -7.946 -8.157 1.00 0.00 C ATOM 500 O ARG A 32 -3.437 -8.650 -8.610 1.00 0.00 O ATOM 501 CB ARG A 32 -0.269 -7.881 -9.245 1.00 0.00 C ATOM 502 CG ARG A 32 -0.421 -9.200 -10.029 1.00 0.00 C ATOM 503 CD ARG A 32 0.862 -10.051 -10.000 1.00 0.00 C ATOM 504 NE ARG A 32 1.138 -10.455 -8.608 1.00 0.00 N ATOM 505 CZ ARG A 32 2.217 -11.164 -8.278 1.00 0.00 C ATOM 506 NH1 ARG A 32 3.115 -11.530 -9.190 1.00 0.00 N ATOM 507 NH2 ARG A 32 2.402 -11.505 -7.007 1.00 0.00 N ATOM 0 H ARG A 32 -0.325 -5.598 -8.362 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.110 -6.987 -10.015 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.439 -7.237 -9.766 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.157 -8.096 -8.265 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.246 -9.776 -9.609 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.682 -8.977 -11.063 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.744 -10.932 -10.631 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.701 -9.482 -10.400 1.00 0.00 H new ATOM 0 HE ARG A 32 0.482 -10.183 -7.875 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.985 -11.268 -10.167 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.933 -12.073 -8.912 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.723 -11.224 -6.300 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.223 -12.048 -6.739 1.00 0.00 H new ATOM 521 N GLU A 33 -2.296 -7.855 -6.843 1.00 0.00 N ATOM 522 CA GLU A 33 -3.061 -8.648 -5.860 1.00 0.00 C ATOM 523 C GLU A 33 -4.566 -8.353 -5.933 1.00 0.00 C ATOM 524 O GLU A 33 -5.411 -9.219 -6.167 1.00 0.00 O ATOM 525 CB GLU A 33 -2.579 -8.351 -4.417 1.00 0.00 C ATOM 526 CG GLU A 33 -1.050 -8.407 -4.219 1.00 0.00 C ATOM 527 CD GLU A 33 -0.468 -9.728 -4.740 1.00 0.00 C ATOM 528 OE1 GLU A 33 -0.743 -10.772 -4.154 1.00 0.00 O ATOM 529 OE2 GLU A 33 0.259 -9.693 -5.733 1.00 0.00 O ATOM 0 H GLU A 33 -1.586 -7.248 -6.434 1.00 0.00 H new ATOM 0 HA GLU A 33 -2.889 -9.695 -6.108 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.932 -7.361 -4.128 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.045 -9.066 -3.739 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -0.583 -7.571 -4.740 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.814 -8.295 -3.161 1.00 0.00 H new ATOM 536 N CYS A 34 -4.886 -7.072 -5.727 1.00 0.00 N ATOM 537 CA CYS A 34 -6.282 -6.601 -5.756 1.00 0.00 C ATOM 538 C CYS A 34 -6.910 -6.754 -7.149 1.00 0.00 C ATOM 539 O CYS A 34 -7.924 -7.420 -7.361 1.00 0.00 O ATOM 540 CB CYS A 34 -6.331 -5.115 -5.333 1.00 0.00 C ATOM 541 SG CYS A 34 -8.012 -4.459 -5.472 1.00 0.00 S ATOM 0 H CYS A 34 -4.201 -6.340 -5.538 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.856 -7.215 -5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.980 -5.013 -4.306 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.656 -4.532 -5.959 1.00 0.00 H new ATOM 546 N GLY A 35 -6.265 -6.102 -8.121 1.00 0.00 N ATOM 547 CA GLY A 35 -6.758 -6.053 -9.509 1.00 0.00 C ATOM 548 C GLY A 35 -6.842 -7.438 -10.157 1.00 0.00 C ATOM 549 O GLY A 35 -7.911 -7.960 -10.473 1.00 0.00 O ATOM 0 H GLY A 35 -5.392 -5.595 -7.974 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.744 -5.590 -9.523 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.099 -5.419 -10.102 1.00 0.00 H new ATOM 553 N LYS A 36 -5.663 -8.036 -10.362 1.00 0.00 N ATOM 554 CA LYS A 36 -5.581 -9.385 -10.952 1.00 0.00 C ATOM 555 C LYS A 36 -5.656 -10.468 -9.860 1.00 0.00 C ATOM 556 O LYS A 36 -4.751 -11.271 -9.623 1.00 0.00 O ATOM 557 CB LYS A 36 -4.273 -9.516 -11.770 1.00 0.00 C ATOM 558 CG LYS A 36 -4.273 -10.771 -12.677 1.00 0.00 C ATOM 559 CD LYS A 36 -2.927 -11.009 -13.394 1.00 0.00 C ATOM 560 CE LYS A 36 -1.807 -11.425 -12.420 1.00 0.00 C ATOM 561 NZ LYS A 36 -0.543 -11.574 -13.156 1.00 0.00 N ATOM 0 H LYS A 36 -4.761 -7.617 -10.133 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.431 -9.531 -11.619 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.140 -8.626 -12.385 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.424 -9.562 -11.089 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.515 -11.646 -12.074 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.061 -10.671 -13.423 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -3.053 -11.784 -14.150 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -2.631 -10.099 -13.916 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.697 -10.676 -11.636 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -2.067 -12.363 -11.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.204 -11.888 -12.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -0.662 -12.279 -13.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -0.275 -10.660 -13.575 1.00 0.00 H new ATOM 666 N VAL B 5 -5.171 -6.904 11.098 1.00 0.00 N ATOM 667 CA VAL B 5 -5.104 -6.562 9.660 1.00 0.00 C ATOM 668 C VAL B 5 -4.091 -5.446 9.359 1.00 0.00 C ATOM 669 O VAL B 5 -3.327 -5.496 8.397 1.00 0.00 O ATOM 670 CB VAL B 5 -6.510 -6.160 9.149 1.00 0.00 C ATOM 671 CG1 VAL B 5 -6.506 -5.782 7.648 1.00 0.00 C ATOM 672 CG2 VAL B 5 -7.547 -7.277 9.402 1.00 0.00 C ATOM 0 HA VAL B 5 -4.758 -7.452 9.134 1.00 0.00 H new ATOM 0 HB VAL B 5 -6.796 -5.276 9.719 1.00 0.00 H new ATOM 0 HG11 VAL B 5 -7.515 -5.508 7.339 1.00 0.00 H new ATOM 0 HG12 VAL B 5 -5.835 -4.938 7.487 1.00 0.00 H new ATOM 0 HG13 VAL B 5 -6.165 -6.634 7.059 1.00 0.00 H new ATOM 0 HG21 VAL B 5 -8.521 -6.960 9.031 1.00 0.00 H new ATOM 0 HG22 VAL B 5 -7.239 -8.184 8.883 1.00 0.00 H new ATOM 0 HG23 VAL B 5 -7.614 -7.476 10.472 1.00 0.00 H new ATOM 682 N LYS B 6 -4.106 -4.412 10.205 1.00 0.00 N ATOM 683 CA LYS B 6 -3.180 -3.267 10.070 1.00 0.00 C ATOM 684 C LYS B 6 -1.713 -3.713 10.062 1.00 0.00 C ATOM 685 O LYS B 6 -0.896 -3.313 9.232 1.00 0.00 O ATOM 686 CB LYS B 6 -3.416 -2.284 11.235 1.00 0.00 C ATOM 687 CG LYS B 6 -2.530 -1.019 11.170 1.00 0.00 C ATOM 688 CD LYS B 6 -2.701 -0.117 12.411 1.00 0.00 C ATOM 689 CE LYS B 6 -2.243 -0.787 13.727 1.00 0.00 C ATOM 690 NZ LYS B 6 -0.829 -1.180 13.628 1.00 0.00 N ATOM 0 H LYS B 6 -4.748 -4.338 10.994 1.00 0.00 H new ATOM 0 HA LYS B 6 -3.381 -2.781 9.115 1.00 0.00 H new ATOM 0 HB2 LYS B 6 -4.464 -1.983 11.238 1.00 0.00 H new ATOM 0 HB3 LYS B 6 -3.229 -2.799 12.177 1.00 0.00 H new ATOM 0 HG2 LYS B 6 -1.485 -1.315 11.080 1.00 0.00 H new ATOM 0 HG3 LYS B 6 -2.778 -0.450 10.274 1.00 0.00 H new ATOM 0 HD2 LYS B 6 -2.134 0.802 12.264 1.00 0.00 H new ATOM 0 HD3 LYS B 6 -3.749 0.167 12.503 1.00 0.00 H new ATOM 0 HE2 LYS B 6 -2.380 -0.099 14.561 1.00 0.00 H new ATOM 0 HE3 LYS B 6 -2.859 -1.663 13.932 1.00 0.00 H new ATOM 0 HZ1 LYS B 6 -0.488 -1.488 14.561 1.00 0.00 H new ATOM 0 HZ2 LYS B 6 -0.733 -1.962 12.949 1.00 0.00 H new ATOM 0 HZ3 LYS B 6 -0.265 -0.368 13.304 1.00 0.00 H new ATOM 704 N LEU B 7 -1.379 -4.559 11.039 1.00 0.00 N ATOM 705 CA LEU B 7 -0.023 -5.125 11.161 1.00 0.00 C ATOM 706 C LEU B 7 0.390 -5.940 9.925 1.00 0.00 C ATOM 707 O LEU B 7 1.539 -5.953 9.484 1.00 0.00 O ATOM 708 CB LEU B 7 0.049 -6.013 12.423 1.00 0.00 C ATOM 709 CG LEU B 7 -0.256 -5.242 13.730 1.00 0.00 C ATOM 710 CD1 LEU B 7 -0.320 -6.201 14.937 1.00 0.00 C ATOM 711 CD2 LEU B 7 0.758 -4.106 13.986 1.00 0.00 C ATOM 0 H LEU B 7 -2.027 -4.871 11.762 1.00 0.00 H new ATOM 0 HA LEU B 7 0.675 -4.292 11.242 1.00 0.00 H new ATOM 0 HB2 LEU B 7 -0.658 -6.836 12.321 1.00 0.00 H new ATOM 0 HB3 LEU B 7 1.043 -6.454 12.493 1.00 0.00 H new ATOM 0 HG LEU B 7 -1.235 -4.779 13.605 1.00 0.00 H new ATOM 0 HD11 LEU B 7 -0.536 -5.633 15.842 1.00 0.00 H new ATOM 0 HD12 LEU B 7 -1.107 -6.938 14.775 1.00 0.00 H new ATOM 0 HD13 LEU B 7 0.637 -6.711 15.048 1.00 0.00 H new ATOM 0 HD21 LEU B 7 0.504 -3.593 14.914 1.00 0.00 H new ATOM 0 HD22 LEU B 7 1.761 -4.525 14.066 1.00 0.00 H new ATOM 0 HD23 LEU B 7 0.726 -3.397 13.159 1.00 0.00 H new ATOM 723 N THR B 8 -0.590 -6.659 9.368 1.00 0.00 N ATOM 724 CA THR B 8 -0.372 -7.472 8.154 1.00 0.00 C ATOM 725 C THR B 8 0.015 -6.601 6.946 1.00 0.00 C ATOM 726 O THR B 8 0.976 -6.850 6.218 1.00 0.00 O ATOM 727 CB THR B 8 -1.659 -8.275 7.838 1.00 0.00 C ATOM 728 OG1 THR B 8 -2.006 -9.079 8.968 1.00 0.00 O ATOM 729 CG2 THR B 8 -1.513 -9.190 6.606 1.00 0.00 C ATOM 0 H THR B 8 -1.542 -6.698 9.733 1.00 0.00 H new ATOM 0 HA THR B 8 0.457 -8.154 8.345 1.00 0.00 H new ATOM 0 HB THR B 8 -2.439 -7.547 7.615 1.00 0.00 H new ATOM 0 HG1 THR B 8 -2.821 -9.586 8.771 1.00 0.00 H new ATOM 0 HG21 THR B 8 -2.448 -9.725 6.437 1.00 0.00 H new ATOM 0 HG22 THR B 8 -1.277 -8.586 5.730 1.00 0.00 H new ATOM 0 HG23 THR B 8 -0.711 -9.907 6.778 1.00 0.00 H new ATOM 737 N ILE B 9 -0.784 -5.550 6.739 1.00 0.00 N ATOM 738 CA ILE B 9 -0.606 -4.634 5.595 1.00 0.00 C ATOM 739 C ILE B 9 0.554 -3.635 5.785 1.00 0.00 C ATOM 740 O ILE B 9 1.074 -3.052 4.834 1.00 0.00 O ATOM 741 CB ILE B 9 -1.948 -3.901 5.313 1.00 0.00 C ATOM 742 CG1 ILE B 9 -1.934 -3.089 3.997 1.00 0.00 C ATOM 743 CG2 ILE B 9 -2.370 -2.985 6.480 1.00 0.00 C ATOM 744 CD1 ILE B 9 -1.631 -3.933 2.741 1.00 0.00 C ATOM 0 H ILE B 9 -1.565 -5.307 7.348 1.00 0.00 H new ATOM 0 HA ILE B 9 -0.326 -5.236 4.730 1.00 0.00 H new ATOM 0 HB ILE B 9 -2.684 -4.698 5.206 1.00 0.00 H new ATOM 0 HG12 ILE B 9 -2.902 -2.604 3.871 1.00 0.00 H new ATOM 0 HG13 ILE B 9 -1.189 -2.297 4.079 1.00 0.00 H new ATOM 0 HG21 ILE B 9 -3.313 -2.495 6.236 1.00 0.00 H new ATOM 0 HG22 ILE B 9 -2.494 -3.581 7.384 1.00 0.00 H new ATOM 0 HG23 ILE B 9 -1.601 -2.230 6.646 1.00 0.00 H new ATOM 0 HD11 ILE B 9 -1.639 -3.291 1.860 1.00 0.00 H new ATOM 0 HD12 ILE B 9 -0.650 -4.397 2.842 1.00 0.00 H new ATOM 0 HD13 ILE B 9 -2.389 -4.708 2.632 1.00 0.00 H new ATOM 756 N CYS B 10 0.958 -3.438 7.049 1.00 0.00 N ATOM 757 CA CYS B 10 2.059 -2.514 7.404 1.00 0.00 C ATOM 758 C CYS B 10 3.302 -2.674 6.509 1.00 0.00 C ATOM 759 O CYS B 10 3.654 -1.752 5.776 1.00 0.00 O ATOM 760 CB CYS B 10 2.469 -2.712 8.883 1.00 0.00 C ATOM 761 SG CYS B 10 1.534 -1.729 10.083 1.00 0.00 S ATOM 0 H CYS B 10 0.538 -3.908 7.851 1.00 0.00 H new ATOM 0 HA CYS B 10 1.673 -1.507 7.245 1.00 0.00 H new ATOM 0 HB2 CYS B 10 2.357 -3.766 9.136 1.00 0.00 H new ATOM 0 HB3 CYS B 10 3.527 -2.470 8.985 1.00 0.00 H new ATOM 766 N PRO B 11 3.983 -3.831 6.504 1.00 0.00 N ATOM 767 CA PRO B 11 5.223 -4.040 5.732 1.00 0.00 C ATOM 768 C PRO B 11 5.040 -3.839 4.224 1.00 0.00 C ATOM 769 O PRO B 11 5.878 -3.278 3.519 1.00 0.00 O ATOM 770 CB PRO B 11 5.624 -5.491 6.059 1.00 0.00 C ATOM 771 CG PRO B 11 4.302 -6.155 6.418 1.00 0.00 C ATOM 772 CD PRO B 11 3.583 -5.058 7.211 1.00 0.00 C ATOM 0 HA PRO B 11 5.986 -3.310 6.003 1.00 0.00 H new ATOM 0 HB2 PRO B 11 6.099 -5.978 5.207 1.00 0.00 H new ATOM 0 HB3 PRO B 11 6.332 -5.535 6.886 1.00 0.00 H new ATOM 0 HG2 PRO B 11 3.741 -6.448 5.530 1.00 0.00 H new ATOM 0 HG3 PRO B 11 4.449 -7.056 7.014 1.00 0.00 H new ATOM 0 HD2 PRO B 11 2.502 -5.195 7.203 1.00 0.00 H new ATOM 0 HD3 PRO B 11 3.895 -5.043 8.255 1.00 0.00 H new ATOM 780 N THR B 12 3.896 -4.322 3.729 1.00 0.00 N ATOM 781 CA THR B 12 3.553 -4.233 2.298 1.00 0.00 C ATOM 782 C THR B 12 3.581 -2.783 1.786 1.00 0.00 C ATOM 783 O THR B 12 4.299 -2.413 0.856 1.00 0.00 O ATOM 784 CB THR B 12 2.144 -4.851 2.098 1.00 0.00 C ATOM 785 OG1 THR B 12 2.155 -6.210 2.544 1.00 0.00 O ATOM 786 CG2 THR B 12 1.655 -4.813 0.637 1.00 0.00 C ATOM 0 H THR B 12 3.186 -4.782 4.298 1.00 0.00 H new ATOM 0 HA THR B 12 4.298 -4.782 1.721 1.00 0.00 H new ATOM 0 HB THR B 12 1.454 -4.243 2.683 1.00 0.00 H new ATOM 0 HG1 THR B 12 1.768 -6.785 1.851 1.00 0.00 H new ATOM 0 HG21 THR B 12 0.664 -5.262 0.573 1.00 0.00 H new ATOM 0 HG22 THR B 12 1.608 -3.779 0.296 1.00 0.00 H new ATOM 0 HG23 THR B 12 2.347 -5.372 0.007 1.00 0.00 H new ATOM 794 N LEU B 13 2.769 -1.944 2.437 1.00 0.00 N ATOM 795 CA LEU B 13 2.638 -0.526 2.051 1.00 0.00 C ATOM 796 C LEU B 13 3.902 0.299 2.327 1.00 0.00 C ATOM 797 O LEU B 13 4.260 1.210 1.585 1.00 0.00 O ATOM 798 CB LEU B 13 1.433 0.116 2.769 1.00 0.00 C ATOM 799 CG LEU B 13 0.079 -0.547 2.435 1.00 0.00 C ATOM 800 CD1 LEU B 13 -1.062 0.130 3.224 1.00 0.00 C ATOM 801 CD2 LEU B 13 -0.223 -0.535 0.920 1.00 0.00 C ATOM 0 H LEU B 13 2.192 -2.217 3.233 1.00 0.00 H new ATOM 0 HA LEU B 13 2.482 -0.517 0.972 1.00 0.00 H new ATOM 0 HB2 LEU B 13 1.595 0.066 3.846 1.00 0.00 H new ATOM 0 HB3 LEU B 13 1.385 1.172 2.503 1.00 0.00 H new ATOM 0 HG LEU B 13 0.148 -1.592 2.737 1.00 0.00 H new ATOM 0 HD11 LEU B 13 -2.009 -0.349 2.977 1.00 0.00 H new ATOM 0 HD12 LEU B 13 -0.873 0.032 4.293 1.00 0.00 H new ATOM 0 HD13 LEU B 13 -1.110 1.186 2.960 1.00 0.00 H new ATOM 0 HD21 LEU B 13 -1.186 -1.012 0.737 1.00 0.00 H new ATOM 0 HD22 LEU B 13 -0.255 0.495 0.564 1.00 0.00 H new ATOM 0 HD23 LEU B 13 0.558 -1.079 0.389 1.00 0.00 H new ATOM 813 N LYS B 14 4.568 -0.005 3.446 1.00 0.00 N ATOM 814 CA LYS B 14 5.840 0.656 3.808 1.00 0.00 C ATOM 815 C LYS B 14 6.903 0.510 2.709 1.00 0.00 C ATOM 816 O LYS B 14 7.581 1.452 2.297 1.00 0.00 O ATOM 817 CB LYS B 14 6.375 0.051 5.127 1.00 0.00 C ATOM 818 CG LYS B 14 5.555 0.460 6.370 1.00 0.00 C ATOM 819 CD LYS B 14 5.840 1.895 6.853 1.00 0.00 C ATOM 820 CE LYS B 14 4.986 2.260 8.085 1.00 0.00 C ATOM 821 NZ LYS B 14 5.398 3.570 8.605 1.00 0.00 N ATOM 0 H LYS B 14 4.253 -0.703 4.120 1.00 0.00 H new ATOM 0 HA LYS B 14 5.637 1.720 3.931 1.00 0.00 H new ATOM 0 HB2 LYS B 14 6.377 -1.036 5.044 1.00 0.00 H new ATOM 0 HB3 LYS B 14 7.410 0.362 5.266 1.00 0.00 H new ATOM 0 HG2 LYS B 14 4.493 0.367 6.141 1.00 0.00 H new ATOM 0 HG3 LYS B 14 5.769 -0.236 7.181 1.00 0.00 H new ATOM 0 HD2 LYS B 14 6.897 1.993 7.100 1.00 0.00 H new ATOM 0 HD3 LYS B 14 5.635 2.599 6.046 1.00 0.00 H new ATOM 0 HE2 LYS B 14 3.930 2.282 7.814 1.00 0.00 H new ATOM 0 HE3 LYS B 14 5.101 1.499 8.857 1.00 0.00 H new ATOM 0 HZ1 LYS B 14 4.557 4.109 8.894 1.00 0.00 H new ATOM 0 HZ2 LYS B 14 6.023 3.437 9.425 1.00 0.00 H new ATOM 0 HZ3 LYS B 14 5.906 4.093 7.864 1.00 0.00 H new ATOM 835 N SER B 15 7.046 -0.729 2.237 1.00 0.00 N ATOM 836 CA SER B 15 7.967 -1.047 1.129 1.00 0.00 C ATOM 837 C SER B 15 7.612 -0.281 -0.155 1.00 0.00 C ATOM 838 O SER B 15 8.462 0.172 -0.921 1.00 0.00 O ATOM 839 CB SER B 15 7.949 -2.568 0.867 1.00 0.00 C ATOM 840 OG SER B 15 8.447 -3.259 2.017 1.00 0.00 O ATOM 0 H SER B 15 6.538 -1.535 2.601 1.00 0.00 H new ATOM 0 HA SER B 15 8.969 -0.733 1.423 1.00 0.00 H new ATOM 0 HB2 SER B 15 6.934 -2.897 0.644 1.00 0.00 H new ATOM 0 HB3 SER B 15 8.559 -2.804 -0.005 1.00 0.00 H new ATOM 0 HG SER B 15 7.724 -3.373 2.669 1.00 0.00 H new ATOM 846 N MET B 16 6.303 -0.154 -0.393 1.00 0.00 N ATOM 847 CA MET B 16 5.786 0.625 -1.537 1.00 0.00 C ATOM 848 C MET B 16 6.152 2.115 -1.414 1.00 0.00 C ATOM 849 O MET B 16 6.583 2.781 -2.356 1.00 0.00 O ATOM 850 CB MET B 16 4.253 0.447 -1.616 1.00 0.00 C ATOM 851 CG MET B 16 3.639 1.086 -2.878 1.00 0.00 C ATOM 852 SD MET B 16 1.858 0.795 -3.031 1.00 0.00 S ATOM 853 CE MET B 16 1.238 1.749 -1.622 1.00 0.00 C ATOM 0 H MET B 16 5.578 -0.577 0.186 1.00 0.00 H new ATOM 0 HA MET B 16 6.247 0.254 -2.452 1.00 0.00 H new ATOM 0 HB2 MET B 16 4.015 -0.616 -1.601 1.00 0.00 H new ATOM 0 HB3 MET B 16 3.795 0.889 -0.731 1.00 0.00 H new ATOM 0 HG2 MET B 16 3.825 2.160 -2.861 1.00 0.00 H new ATOM 0 HG3 MET B 16 4.142 0.689 -3.760 1.00 0.00 H new ATOM 0 HE1 MET B 16 0.149 1.714 -1.610 1.00 0.00 H new ATOM 0 HE2 MET B 16 1.625 1.324 -0.696 1.00 0.00 H new ATOM 0 HE3 MET B 16 1.567 2.784 -1.711 1.00 0.00 H new ATOM 863 N ALA B 17 5.987 2.620 -0.189 1.00 0.00 N ATOM 864 CA ALA B 17 6.215 4.039 0.151 1.00 0.00 C ATOM 865 C ALA B 17 7.630 4.522 -0.198 1.00 0.00 C ATOM 866 O ALA B 17 7.877 5.694 -0.484 1.00 0.00 O ATOM 867 CB ALA B 17 5.960 4.243 1.659 1.00 0.00 C ATOM 0 H ALA B 17 5.689 2.056 0.607 1.00 0.00 H new ATOM 0 HA ALA B 17 5.522 4.631 -0.447 1.00 0.00 H new ATOM 0 HB1 ALA B 17 6.126 5.289 1.918 1.00 0.00 H new ATOM 0 HB2 ALA B 17 4.931 3.970 1.894 1.00 0.00 H new ATOM 0 HB3 ALA B 17 6.642 3.614 2.232 1.00 0.00 H new ATOM 873 N LYS B 18 8.575 3.578 -0.152 1.00 0.00 N ATOM 874 CA LYS B 18 9.991 3.835 -0.487 1.00 0.00 C ATOM 875 C LYS B 18 10.173 4.676 -1.761 1.00 0.00 C ATOM 876 O LYS B 18 11.043 5.543 -1.860 1.00 0.00 O ATOM 877 CB LYS B 18 10.730 2.490 -0.665 1.00 0.00 C ATOM 878 CG LYS B 18 10.748 1.617 0.613 1.00 0.00 C ATOM 879 CD LYS B 18 11.463 2.276 1.815 1.00 0.00 C ATOM 880 CE LYS B 18 12.943 2.626 1.542 1.00 0.00 C ATOM 881 NZ LYS B 18 13.692 1.407 1.201 1.00 0.00 N ATOM 0 H LYS B 18 8.386 2.613 0.118 1.00 0.00 H new ATOM 0 HA LYS B 18 10.408 4.409 0.340 1.00 0.00 H new ATOM 0 HB2 LYS B 18 10.257 1.929 -1.471 1.00 0.00 H new ATOM 0 HB3 LYS B 18 11.756 2.687 -0.974 1.00 0.00 H new ATOM 0 HG2 LYS B 18 9.721 1.385 0.897 1.00 0.00 H new ATOM 0 HG3 LYS B 18 11.238 0.670 0.387 1.00 0.00 H new ATOM 0 HD2 LYS B 18 10.929 3.185 2.090 1.00 0.00 H new ATOM 0 HD3 LYS B 18 11.410 1.604 2.671 1.00 0.00 H new ATOM 0 HE2 LYS B 18 13.011 3.345 0.726 1.00 0.00 H new ATOM 0 HE3 LYS B 18 13.382 3.099 2.421 1.00 0.00 H new ATOM 0 HZ1 LYS B 18 14.708 1.626 1.152 1.00 0.00 H new ATOM 0 HZ2 LYS B 18 13.529 0.684 1.930 1.00 0.00 H new ATOM 0 HZ3 LYS B 18 13.370 1.048 0.279 1.00 0.00 H new ATOM 895 N LYS B 19 9.325 4.402 -2.758 1.00 0.00 N ATOM 896 CA LYS B 19 9.351 5.161 -4.021 1.00 0.00 C ATOM 897 C LYS B 19 7.930 5.434 -4.543 1.00 0.00 C ATOM 898 O LYS B 19 7.509 5.039 -5.632 1.00 0.00 O ATOM 899 CB LYS B 19 10.195 4.378 -5.057 1.00 0.00 C ATOM 900 CG LYS B 19 10.473 5.175 -6.353 1.00 0.00 C ATOM 901 CD LYS B 19 11.331 4.396 -7.374 1.00 0.00 C ATOM 902 CE LYS B 19 12.745 4.047 -6.859 1.00 0.00 C ATOM 903 NZ LYS B 19 13.476 5.277 -6.522 1.00 0.00 N ATOM 0 H LYS B 19 8.617 3.668 -2.720 1.00 0.00 H new ATOM 0 HA LYS B 19 9.809 6.135 -3.846 1.00 0.00 H new ATOM 0 HB2 LYS B 19 11.145 4.096 -4.602 1.00 0.00 H new ATOM 0 HB3 LYS B 19 9.677 3.454 -5.312 1.00 0.00 H new ATOM 0 HG2 LYS B 19 9.524 5.445 -6.816 1.00 0.00 H new ATOM 0 HG3 LYS B 19 10.979 6.106 -6.098 1.00 0.00 H new ATOM 0 HD2 LYS B 19 10.814 3.475 -7.642 1.00 0.00 H new ATOM 0 HD3 LYS B 19 11.422 4.987 -8.285 1.00 0.00 H new ATOM 0 HE2 LYS B 19 12.673 3.405 -5.981 1.00 0.00 H new ATOM 0 HE3 LYS B 19 13.290 3.487 -7.619 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 14.478 5.051 -6.356 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 13.399 5.953 -7.308 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 13.069 5.698 -5.662 1.00 0.00 H new ATOM 917 N CYS B 20 7.157 6.125 -3.698 1.00 0.00 N ATOM 918 CA CYS B 20 5.850 6.665 -4.124 1.00 0.00 C ATOM 919 C CYS B 20 5.946 8.136 -4.544 1.00 0.00 C ATOM 920 O CYS B 20 6.919 8.852 -4.305 1.00 0.00 O ATOM 921 CB CYS B 20 4.790 6.500 -3.018 1.00 0.00 C ATOM 922 SG CYS B 20 4.385 4.766 -2.702 1.00 0.00 S ATOM 0 H CYS B 20 7.404 6.324 -2.729 1.00 0.00 H new ATOM 0 HA CYS B 20 5.541 6.086 -4.994 1.00 0.00 H new ATOM 0 HB2 CYS B 20 5.154 6.958 -2.099 1.00 0.00 H new ATOM 0 HB3 CYS B 20 3.885 7.035 -3.304 1.00 0.00 H new ATOM 927 N GLU B 21 4.868 8.589 -5.191 1.00 0.00 N ATOM 928 CA GLU B 21 4.837 9.937 -5.788 1.00 0.00 C ATOM 929 C GLU B 21 4.254 10.974 -4.818 1.00 0.00 C ATOM 930 O GLU B 21 3.515 10.678 -3.879 1.00 0.00 O ATOM 931 CB GLU B 21 3.980 9.900 -7.079 1.00 0.00 C ATOM 932 CG GLU B 21 4.215 8.654 -7.973 1.00 0.00 C ATOM 933 CD GLU B 21 5.712 8.358 -8.152 1.00 0.00 C ATOM 934 OE1 GLU B 21 6.408 9.162 -8.769 1.00 0.00 O ATOM 935 OE2 GLU B 21 6.165 7.323 -7.662 1.00 0.00 O ATOM 0 H GLU B 21 4.010 8.051 -5.317 1.00 0.00 H new ATOM 0 HA GLU B 21 5.861 10.232 -6.017 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.927 9.939 -6.802 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.189 10.796 -7.664 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.724 7.789 -7.528 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.756 8.814 -8.949 1.00 0.00 H new ATOM 942 N GLY B 22 4.596 12.238 -5.093 1.00 0.00 N ATOM 943 CA GLY B 22 4.121 13.394 -4.303 1.00 0.00 C ATOM 944 C GLY B 22 4.502 13.303 -2.819 1.00 0.00 C ATOM 945 O GLY B 22 5.621 13.591 -2.393 1.00 0.00 O ATOM 0 H GLY B 22 5.209 12.495 -5.867 1.00 0.00 H new ATOM 0 HA2 GLY B 22 4.536 14.310 -4.724 1.00 0.00 H new ATOM 0 HA3 GLY B 22 3.037 13.466 -4.390 1.00 0.00 H new ATOM 949 N SER B 23 3.520 12.869 -2.024 1.00 0.00 N ATOM 950 CA SER B 23 3.704 12.648 -0.574 1.00 0.00 C ATOM 951 C SER B 23 2.773 11.528 -0.082 1.00 0.00 C ATOM 952 O SER B 23 2.164 11.542 0.989 1.00 0.00 O ATOM 953 CB SER B 23 3.408 13.956 0.198 1.00 0.00 C ATOM 954 OG SER B 23 4.318 14.985 -0.199 1.00 0.00 O ATOM 0 H SER B 23 2.579 12.660 -2.357 1.00 0.00 H new ATOM 0 HA SER B 23 4.737 12.350 -0.393 1.00 0.00 H new ATOM 0 HB2 SER B 23 2.383 14.274 0.007 1.00 0.00 H new ATOM 0 HB3 SER B 23 3.493 13.780 1.270 1.00 0.00 H new ATOM 0 HG SER B 23 4.118 15.807 0.296 1.00 0.00 H new ATOM 960 N ILE B 24 2.695 10.501 -0.929 1.00 0.00 N ATOM 961 CA ILE B 24 1.900 9.289 -0.660 1.00 0.00 C ATOM 962 C ILE B 24 2.537 8.432 0.437 1.00 0.00 C ATOM 963 O ILE B 24 1.880 7.876 1.317 1.00 0.00 O ATOM 964 CB ILE B 24 1.749 8.512 -1.993 1.00 0.00 C ATOM 965 CG1 ILE B 24 0.787 9.242 -2.963 1.00 0.00 C ATOM 966 CG2 ILE B 24 1.387 7.022 -1.818 1.00 0.00 C ATOM 967 CD1 ILE B 24 -0.664 9.379 -2.451 1.00 0.00 C ATOM 0 H ILE B 24 3.181 10.480 -1.826 1.00 0.00 H new ATOM 0 HA ILE B 24 0.914 9.564 -0.286 1.00 0.00 H new ATOM 0 HB ILE B 24 2.740 8.503 -2.447 1.00 0.00 H new ATOM 0 HG12 ILE B 24 1.182 10.238 -3.164 1.00 0.00 H new ATOM 0 HG13 ILE B 24 0.774 8.706 -3.912 1.00 0.00 H new ATOM 0 HG21 ILE B 24 1.300 6.551 -2.797 1.00 0.00 H new ATOM 0 HG22 ILE B 24 2.167 6.523 -1.244 1.00 0.00 H new ATOM 0 HG23 ILE B 24 0.437 6.938 -1.289 1.00 0.00 H new ATOM 0 HD11 ILE B 24 -1.264 9.902 -3.195 1.00 0.00 H new ATOM 0 HD12 ILE B 24 -1.084 8.388 -2.278 1.00 0.00 H new ATOM 0 HD13 ILE B 24 -0.669 9.943 -1.519 1.00 0.00 H new ATOM 979 N ALA B 25 3.865 8.320 0.350 1.00 0.00 N ATOM 980 CA ALA B 25 4.672 7.619 1.368 1.00 0.00 C ATOM 981 C ALA B 25 4.326 8.063 2.796 1.00 0.00 C ATOM 982 O ALA B 25 4.213 7.276 3.736 1.00 0.00 O ATOM 983 CB ALA B 25 6.160 7.912 1.093 1.00 0.00 C ATOM 0 H ALA B 25 4.413 8.707 -0.419 1.00 0.00 H new ATOM 0 HA ALA B 25 4.456 6.553 1.298 1.00 0.00 H new ATOM 0 HB1 ALA B 25 6.774 7.402 1.835 1.00 0.00 H new ATOM 0 HB2 ALA B 25 6.423 7.555 0.097 1.00 0.00 H new ATOM 0 HB3 ALA B 25 6.336 8.986 1.152 1.00 0.00 H new ATOM 989 N THR B 26 4.161 9.382 2.941 1.00 0.00 N ATOM 990 CA THR B 26 3.786 9.995 4.230 1.00 0.00 C ATOM 991 C THR B 26 2.446 9.447 4.747 1.00 0.00 C ATOM 992 O THR B 26 2.311 8.988 5.881 1.00 0.00 O ATOM 993 CB THR B 26 3.692 11.531 4.063 1.00 0.00 C ATOM 994 OG1 THR B 26 4.933 12.030 3.552 1.00 0.00 O ATOM 995 CG2 THR B 26 3.376 12.258 5.388 1.00 0.00 C ATOM 0 H THR B 26 4.281 10.052 2.181 1.00 0.00 H new ATOM 0 HA THR B 26 4.555 9.745 4.961 1.00 0.00 H new ATOM 0 HB THR B 26 2.872 11.727 3.372 1.00 0.00 H new ATOM 0 HG1 THR B 26 4.875 13.002 3.444 1.00 0.00 H new ATOM 0 HG21 THR B 26 3.322 13.332 5.210 1.00 0.00 H new ATOM 0 HG22 THR B 26 2.420 11.906 5.777 1.00 0.00 H new ATOM 0 HG23 THR B 26 4.162 12.050 6.114 1.00 0.00 H new ATOM 1003 N MET B 27 1.437 9.502 3.871 1.00 0.00 N ATOM 1004 CA MET B 27 0.075 9.033 4.203 1.00 0.00 C ATOM 1005 C MET B 27 0.083 7.595 4.736 1.00 0.00 C ATOM 1006 O MET B 27 -0.437 7.269 5.803 1.00 0.00 O ATOM 1007 CB MET B 27 -0.817 9.090 2.943 1.00 0.00 C ATOM 1008 CG MET B 27 -0.919 10.496 2.324 1.00 0.00 C ATOM 1009 SD MET B 27 -1.938 10.493 0.827 1.00 0.00 S ATOM 1010 CE MET B 27 -1.721 12.215 0.314 1.00 0.00 C ATOM 0 H MET B 27 1.532 9.866 2.923 1.00 0.00 H new ATOM 0 HA MET B 27 -0.317 9.688 4.981 1.00 0.00 H new ATOM 0 HB2 MET B 27 -0.422 8.401 2.197 1.00 0.00 H new ATOM 0 HB3 MET B 27 -1.817 8.742 3.200 1.00 0.00 H new ATOM 0 HG2 MET B 27 -1.345 11.185 3.053 1.00 0.00 H new ATOM 0 HG3 MET B 27 0.079 10.862 2.085 1.00 0.00 H new ATOM 0 HE1 MET B 27 -2.284 12.396 -0.602 1.00 0.00 H new ATOM 0 HE2 MET B 27 -2.084 12.877 1.100 1.00 0.00 H new ATOM 0 HE3 MET B 27 -0.664 12.411 0.134 1.00 0.00 H new ATOM 1020 N ILE B 28 0.720 6.728 3.944 1.00 0.00 N ATOM 1021 CA ILE B 28 0.911 5.305 4.284 1.00 0.00 C ATOM 1022 C ILE B 28 1.485 5.117 5.696 1.00 0.00 C ATOM 1023 O ILE B 28 1.045 4.282 6.487 1.00 0.00 O ATOM 1024 CB ILE B 28 1.876 4.675 3.243 1.00 0.00 C ATOM 1025 CG1 ILE B 28 1.254 4.653 1.826 1.00 0.00 C ATOM 1026 CG2 ILE B 28 2.362 3.273 3.679 1.00 0.00 C ATOM 1027 CD1 ILE B 28 2.257 4.238 0.730 1.00 0.00 C ATOM 0 H ILE B 28 1.122 6.989 3.044 1.00 0.00 H new ATOM 0 HA ILE B 28 -0.062 4.814 4.263 1.00 0.00 H new ATOM 0 HB ILE B 28 2.757 5.315 3.197 1.00 0.00 H new ATOM 0 HG12 ILE B 28 0.410 3.964 1.817 1.00 0.00 H new ATOM 0 HG13 ILE B 28 0.860 5.642 1.593 1.00 0.00 H new ATOM 0 HG21 ILE B 28 3.035 2.869 2.922 1.00 0.00 H new ATOM 0 HG22 ILE B 28 2.890 3.350 4.629 1.00 0.00 H new ATOM 0 HG23 ILE B 28 1.504 2.610 3.793 1.00 0.00 H new ATOM 0 HD11 ILE B 28 1.759 4.242 -0.240 1.00 0.00 H new ATOM 0 HD12 ILE B 28 3.090 4.941 0.713 1.00 0.00 H new ATOM 0 HD13 ILE B 28 2.632 3.237 0.941 1.00 0.00 H new ATOM 1039 N LYS B 29 2.503 5.934 5.994 1.00 0.00 N ATOM 1040 CA LYS B 29 3.244 5.842 7.265 1.00 0.00 C ATOM 1041 C LYS B 29 2.280 5.879 8.461 1.00 0.00 C ATOM 1042 O LYS B 29 2.206 4.959 9.275 1.00 0.00 O ATOM 1043 CB LYS B 29 4.255 7.016 7.343 1.00 0.00 C ATOM 1044 CG LYS B 29 5.432 6.813 8.328 1.00 0.00 C ATOM 1045 CD LYS B 29 5.054 6.612 9.814 1.00 0.00 C ATOM 1046 CE LYS B 29 4.313 7.807 10.451 1.00 0.00 C ATOM 1047 NZ LYS B 29 5.141 9.018 10.369 1.00 0.00 N ATOM 0 H LYS B 29 2.836 6.670 5.371 1.00 0.00 H new ATOM 0 HA LYS B 29 3.781 4.894 7.303 1.00 0.00 H new ATOM 0 HB2 LYS B 29 4.662 7.189 6.347 1.00 0.00 H new ATOM 0 HB3 LYS B 29 3.716 7.919 7.628 1.00 0.00 H new ATOM 0 HG2 LYS B 29 6.007 5.946 8.001 1.00 0.00 H new ATOM 0 HG3 LYS B 29 6.091 7.678 8.257 1.00 0.00 H new ATOM 0 HD2 LYS B 29 4.428 5.724 9.900 1.00 0.00 H new ATOM 0 HD3 LYS B 29 5.962 6.418 10.384 1.00 0.00 H new ATOM 0 HE2 LYS B 29 3.364 7.971 9.940 1.00 0.00 H new ATOM 0 HE3 LYS B 29 4.080 7.587 11.493 1.00 0.00 H new ATOM 0 HZ1 LYS B 29 4.856 9.684 11.115 1.00 0.00 H new ATOM 0 HZ2 LYS B 29 6.141 8.764 10.495 1.00 0.00 H new ATOM 0 HZ3 LYS B 29 5.012 9.464 9.439 1.00 0.00 H new ATOM 1061 N LYS B 30 1.489 6.957 8.510 1.00 0.00 N ATOM 1062 CA LYS B 30 0.509 7.184 9.592 1.00 0.00 C ATOM 1063 C LYS B 30 -0.446 6.002 9.818 1.00 0.00 C ATOM 1064 O LYS B 30 -0.751 5.608 10.944 1.00 0.00 O ATOM 1065 CB LYS B 30 -0.317 8.464 9.317 1.00 0.00 C ATOM 1066 CG LYS B 30 0.442 9.774 9.624 1.00 0.00 C ATOM 1067 CD LYS B 30 1.616 10.072 8.669 1.00 0.00 C ATOM 1068 CE LYS B 30 2.380 11.357 9.045 1.00 0.00 C ATOM 1069 NZ LYS B 30 2.946 11.224 10.397 1.00 0.00 N ATOM 0 H LYS B 30 1.505 7.696 7.807 1.00 0.00 H new ATOM 0 HA LYS B 30 1.096 7.299 10.503 1.00 0.00 H new ATOM 0 HB2 LYS B 30 -0.624 8.469 8.271 1.00 0.00 H new ATOM 0 HB3 LYS B 30 -1.227 8.433 9.916 1.00 0.00 H new ATOM 0 HG2 LYS B 30 -0.262 10.605 9.584 1.00 0.00 H new ATOM 0 HG3 LYS B 30 0.823 9.728 10.644 1.00 0.00 H new ATOM 0 HD2 LYS B 30 2.307 9.229 8.676 1.00 0.00 H new ATOM 0 HD3 LYS B 30 1.236 10.165 7.652 1.00 0.00 H new ATOM 0 HE2 LYS B 30 3.176 11.541 8.324 1.00 0.00 H new ATOM 0 HE3 LYS B 30 1.709 12.215 9.005 1.00 0.00 H new ATOM 0 HZ1 LYS B 30 2.385 11.790 11.065 1.00 0.00 H new ATOM 0 HZ2 LYS B 30 2.925 10.225 10.686 1.00 0.00 H new ATOM 0 HZ3 LYS B 30 3.929 11.563 10.397 1.00 0.00 H new ATOM 1083 N LYS B 31 -0.927 5.434 8.707 1.00 0.00 N ATOM 1084 CA LYS B 31 -1.899 4.320 8.761 1.00 0.00 C ATOM 1085 C LYS B 31 -1.395 3.132 9.588 1.00 0.00 C ATOM 1086 O LYS B 31 -2.077 2.604 10.467 1.00 0.00 O ATOM 1087 CB LYS B 31 -2.257 3.841 7.336 1.00 0.00 C ATOM 1088 CG LYS B 31 -2.847 4.955 6.448 1.00 0.00 C ATOM 1089 CD LYS B 31 -4.092 5.636 7.060 1.00 0.00 C ATOM 1090 CE LYS B 31 -4.695 6.722 6.147 1.00 0.00 C ATOM 1091 NZ LYS B 31 -3.684 7.751 5.851 1.00 0.00 N ATOM 0 H LYS B 31 -0.666 5.719 7.763 1.00 0.00 H new ATOM 0 HA LYS B 31 -2.788 4.711 9.255 1.00 0.00 H new ATOM 0 HB2 LYS B 31 -1.362 3.442 6.859 1.00 0.00 H new ATOM 0 HB3 LYS B 31 -2.974 3.023 7.405 1.00 0.00 H new ATOM 0 HG2 LYS B 31 -2.081 5.710 6.268 1.00 0.00 H new ATOM 0 HG3 LYS B 31 -3.113 4.534 5.479 1.00 0.00 H new ATOM 0 HD2 LYS B 31 -4.850 4.879 7.264 1.00 0.00 H new ATOM 0 HD3 LYS B 31 -3.821 6.083 8.017 1.00 0.00 H new ATOM 0 HE2 LYS B 31 -5.050 6.273 5.220 1.00 0.00 H new ATOM 0 HE3 LYS B 31 -5.558 7.178 6.632 1.00 0.00 H new ATOM 0 HZ1 LYS B 31 -4.144 8.574 5.411 1.00 0.00 H new ATOM 0 HZ2 LYS B 31 -3.219 8.045 6.734 1.00 0.00 H new ATOM 0 HZ3 LYS B 31 -2.974 7.362 5.199 1.00 0.00 H new ATOM 1105 N CYS B 32 -0.168 2.695 9.280 1.00 0.00 N ATOM 1106 CA CYS B 32 0.477 1.620 10.057 1.00 0.00 C ATOM 1107 C CYS B 32 0.682 2.058 11.516 1.00 0.00 C ATOM 1108 O CYS B 32 0.197 1.452 12.472 1.00 0.00 O ATOM 1109 CB CYS B 32 1.826 1.245 9.410 1.00 0.00 C ATOM 1110 SG CYS B 32 2.668 -0.071 10.320 1.00 0.00 S ATOM 0 H CYS B 32 0.394 3.060 8.511 1.00 0.00 H new ATOM 0 HA CYS B 32 -0.172 0.744 10.054 1.00 0.00 H new ATOM 0 HB2 CYS B 32 1.659 0.925 8.381 1.00 0.00 H new ATOM 0 HB3 CYS B 32 2.467 2.126 9.370 1.00 0.00 H new