USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 340 hydrogens (4 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: B 206 SEP H2 : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD NoAdj-H: B 206 SEP H : B 206 SEP N : B 205 HIS C :(H bumps) USER MOD Set 1.1: A 191 ASN : amide:sc= -0.2 K(o=-0.2,f=0.8) USER MOD Set 1.2: A 198 THR OG1 : rot -150:sc=-0.000506 USER MOD Single : A 179 MET CE :methyl -152:sc= -1.22 (180deg=-1.81) USER MOD Single : A 181 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00767) USER MOD Single : A 182 THR OG1 : rot -55:sc= -0.262 USER MOD Single : A 183 SER OG : rot -39:sc= 0.0772 USER MOD Single : A 184 SER OG : rot 180:sc= 0.0182 USER MOD Single : A 186 GLN : amide:sc= -0.95 K(o=-0.95,f=0) USER MOD Single : A 188 TYR OH : rot 7:sc= -0.385! USER MOD Single : A 192 HIS : no HE2:sc= -0.575 K(o=-0.58,f=-4.4!) USER MOD Single : A 195 GLN : amide:sc= -0.182 X(o=-0.18,f=-0.53) USER MOD Single : A 196 THR OG1 : rot 180:sc= 0 USER MOD Single : A 197 THR OG1 : rot 180:sc= 0.0929 USER MOD Single : A 200 GLN : amide:sc= -4.38! K(o=-4.4!,f=-0.47) USER MOD Single : A 204 LYS NZ :NH3+ -163:sc= -0.14 (180deg=-0.456) USER MOD Single : B 201 SER OG : rot -24:sc= 0.597 USER MOD Single : B 202 THR OG1 : rot 180:sc=-0.00826 USER MOD Single : B 203 TYR OH : rot 27:sc= 1.2 USER MOD Single : B 205 HIS : no HD1:sc= -0.143 X(o=-0.14,f=-0.0045) USER MOD Single : B 208 THR OG1 : rot 180:sc= 0 USER MOD Single : B 209 SER OG : rot 43:sc= 0.507 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 170 17.049 4.512 -3.344 1.00 15.00 N ATOM 2 CA ASP A 170 15.733 4.085 -3.877 1.00 15.00 C ATOM 3 C ASP A 170 14.843 3.544 -2.756 1.00 15.00 C ATOM 4 O ASP A 170 13.648 3.319 -2.951 1.00 15.00 O ATOM 5 CB ASP A 170 15.918 3.032 -4.973 1.00 15.00 C ATOM 6 CG ASP A 170 14.651 2.787 -5.772 1.00 15.00 C ATOM 7 OD1 ASP A 170 14.224 3.700 -6.513 1.00 15.00 O1- ATOM 8 OD2 ASP A 170 14.075 1.687 -5.664 1.00 15.00 O ATOM 0 HA ASP A 170 15.240 4.955 -4.311 1.00 15.00 H new ATOM 0 HB2 ASP A 170 16.712 3.352 -5.648 1.00 15.00 H new ATOM 0 HB3 ASP A 170 16.243 2.096 -4.520 1.00 15.00 H new ATOM 15 N VAL A 171 15.433 3.353 -1.568 1.00 15.00 N ATOM 16 CA VAL A 171 14.725 2.763 -0.426 1.00 15.00 C ATOM 17 C VAL A 171 13.529 3.589 0.115 1.00 15.00 C ATOM 18 O VAL A 171 12.708 3.020 0.835 1.00 15.00 O ATOM 19 CB VAL A 171 15.681 2.439 0.747 1.00 15.00 C ATOM 20 CG1 VAL A 171 16.743 1.447 0.313 1.00 15.00 C ATOM 21 CG2 VAL A 171 16.320 3.697 1.312 1.00 15.00 C ATOM 0 H VAL A 171 16.403 3.600 -1.374 1.00 15.00 H new ATOM 0 HA VAL A 171 14.309 1.845 -0.842 1.00 15.00 H new ATOM 0 HB VAL A 171 15.087 1.987 1.541 1.00 15.00 H new ATOM 0 HG11 VAL A 171 17.405 1.232 1.152 1.00 15.00 H new ATOM 0 HG12 VAL A 171 16.266 0.525 -0.018 1.00 15.00 H new ATOM 0 HG13 VAL A 171 17.323 1.870 -0.507 1.00 15.00 H new ATOM 0 HG21 VAL A 171 16.985 3.430 2.134 1.00 15.00 H new ATOM 0 HG22 VAL A 171 16.892 4.197 0.530 1.00 15.00 H new ATOM 0 HG23 VAL A 171 15.542 4.367 1.678 1.00 15.00 H new ATOM 31 N PRO A 172 13.384 4.922 -0.164 1.00 15.00 N ATOM 32 CA PRO A 172 12.159 5.654 0.217 1.00 15.00 C ATOM 33 C PRO A 172 10.874 5.026 -0.336 1.00 15.00 C ATOM 34 O PRO A 172 9.770 5.437 0.031 1.00 15.00 O ATOM 35 CB PRO A 172 12.362 7.044 -0.384 1.00 15.00 C ATOM 36 CG PRO A 172 13.836 7.206 -0.450 1.00 15.00 C ATOM 37 CD PRO A 172 14.378 5.841 -0.764 1.00 15.00 C ATOM 0 HA PRO A 172 12.026 5.649 1.299 1.00 15.00 H new ATOM 0 HB2 PRO A 172 11.909 7.119 -1.373 1.00 15.00 H new ATOM 0 HB3 PRO A 172 11.905 7.815 0.236 1.00 15.00 H new ATOM 0 HG2 PRO A 172 14.117 7.926 -1.219 1.00 15.00 H new ATOM 0 HG3 PRO A 172 14.232 7.577 0.495 1.00 15.00 H new ATOM 0 HD2 PRO A 172 14.471 5.684 -1.839 1.00 15.00 H new ATOM 0 HD3 PRO A 172 15.369 5.695 -0.334 1.00 15.00 H new ATOM 45 N LEU A 173 11.021 4.058 -1.234 1.00 15.00 N ATOM 46 CA LEU A 173 9.885 3.324 -1.764 1.00 15.00 C ATOM 47 C LEU A 173 10.234 1.835 -1.833 1.00 15.00 C ATOM 48 O LEU A 173 11.031 1.420 -2.678 1.00 15.00 O ATOM 49 CB LEU A 173 9.506 3.862 -3.150 1.00 15.00 C ATOM 50 CG LEU A 173 8.036 3.689 -3.563 1.00 15.00 C ATOM 51 CD1 LEU A 173 7.691 2.225 -3.803 1.00 15.00 C ATOM 52 CD2 LEU A 173 7.119 4.288 -2.503 1.00 15.00 C ATOM 0 H LEU A 173 11.923 3.765 -1.610 1.00 15.00 H new ATOM 0 HA LEU A 173 9.026 3.455 -1.107 1.00 15.00 H new ATOM 0 HB2 LEU A 173 9.749 4.924 -3.184 1.00 15.00 H new ATOM 0 HB3 LEU A 173 10.132 3.367 -3.893 1.00 15.00 H new ATOM 0 HG LEU A 173 7.886 4.220 -4.503 1.00 15.00 H new ATOM 0 HD11 LEU A 173 6.644 2.141 -4.093 1.00 15.00 H new ATOM 0 HD12 LEU A 173 8.321 1.828 -4.599 1.00 15.00 H new ATOM 0 HD13 LEU A 173 7.861 1.657 -2.889 1.00 15.00 H new ATOM 0 HD21 LEU A 173 6.080 4.160 -2.806 1.00 15.00 H new ATOM 0 HD22 LEU A 173 7.284 3.783 -1.551 1.00 15.00 H new ATOM 0 HD23 LEU A 173 7.336 5.350 -2.392 1.00 15.00 H new ATOM 64 N PRO A 174 9.687 1.026 -0.906 1.00 15.00 N ATOM 65 CA PRO A 174 9.933 -0.424 -0.867 1.00 15.00 C ATOM 66 C PRO A 174 9.472 -1.118 -2.154 1.00 15.00 C ATOM 67 O PRO A 174 8.363 -0.887 -2.637 1.00 15.00 O ATOM 68 CB PRO A 174 9.127 -0.897 0.353 1.00 15.00 C ATOM 69 CG PRO A 174 8.883 0.328 1.162 1.00 15.00 C ATOM 70 CD PRO A 174 8.800 1.460 0.183 1.00 15.00 C ATOM 0 HA PRO A 174 10.993 -0.665 -0.790 1.00 15.00 H new ATOM 0 HB2 PRO A 174 8.189 -1.361 0.049 1.00 15.00 H new ATOM 0 HB3 PRO A 174 9.680 -1.642 0.925 1.00 15.00 H new ATOM 0 HG2 PRO A 174 7.960 0.240 1.735 1.00 15.00 H new ATOM 0 HG3 PRO A 174 9.689 0.490 1.878 1.00 15.00 H new ATOM 0 HD2 PRO A 174 7.779 1.616 -0.167 1.00 15.00 H new ATOM 0 HD3 PRO A 174 9.133 2.399 0.624 1.00 15.00 H new ATOM 78 N ALA A 175 10.312 -2.004 -2.675 1.00 15.00 N ATOM 79 CA ALA A 175 10.142 -2.524 -4.033 1.00 15.00 C ATOM 80 C ALA A 175 9.277 -3.785 -4.089 1.00 15.00 C ATOM 81 O ALA A 175 9.082 -4.358 -5.158 1.00 15.00 O ATOM 82 CB ALA A 175 11.504 -2.799 -4.651 1.00 15.00 C ATOM 0 H ALA A 175 11.120 -2.380 -2.179 1.00 15.00 H new ATOM 0 HA ALA A 175 9.616 -1.759 -4.604 1.00 15.00 H new ATOM 0 HB1 ALA A 175 11.374 -3.186 -5.662 1.00 15.00 H new ATOM 0 HB2 ALA A 175 12.080 -1.874 -4.688 1.00 15.00 H new ATOM 0 HB3 ALA A 175 12.036 -3.534 -4.047 1.00 15.00 H new ATOM 88 N GLY A 176 8.767 -4.223 -2.949 1.00 15.00 N ATOM 89 CA GLY A 176 7.881 -5.376 -2.940 1.00 15.00 C ATOM 90 C GLY A 176 6.458 -4.978 -2.615 1.00 15.00 C ATOM 91 O GLY A 176 5.625 -5.817 -2.263 1.00 15.00 O ATOM 0 H GLY A 176 8.946 -3.808 -2.035 1.00 15.00 H new ATOM 0 HA2 GLY A 176 7.910 -5.866 -3.913 1.00 15.00 H new ATOM 0 HA3 GLY A 176 8.234 -6.102 -2.207 1.00 15.00 H new ATOM 95 N TRP A 177 6.178 -3.691 -2.750 1.00 15.00 N ATOM 96 CA TRP A 177 4.914 -3.132 -2.302 1.00 15.00 C ATOM 97 C TRP A 177 4.172 -2.447 -3.447 1.00 15.00 C ATOM 98 O TRP A 177 4.782 -1.817 -4.312 1.00 15.00 O ATOM 99 CB TRP A 177 5.165 -2.134 -1.167 1.00 15.00 C ATOM 100 CG TRP A 177 5.850 -2.741 0.027 1.00 15.00 C ATOM 101 CD1 TRP A 177 7.102 -3.284 0.066 1.00 15.00 C ATOM 102 CD2 TRP A 177 5.328 -2.856 1.355 1.00 15.00 C ATOM 103 NE1 TRP A 177 7.389 -3.729 1.330 1.00 15.00 N ATOM 104 CE2 TRP A 177 6.318 -3.477 2.140 1.00 15.00 C ATOM 105 CE3 TRP A 177 4.121 -2.496 1.958 1.00 15.00 C ATOM 106 CZ2 TRP A 177 6.138 -3.746 3.492 1.00 15.00 C ATOM 107 CZ3 TRP A 177 3.945 -2.761 3.303 1.00 15.00 C ATOM 108 CH2 TRP A 177 4.951 -3.380 4.055 1.00 15.00 C ATOM 0 H TRP A 177 6.813 -3.012 -3.169 1.00 15.00 H new ATOM 0 HA TRP A 177 4.289 -3.948 -1.940 1.00 15.00 H new ATOM 0 HB2 TRP A 177 5.772 -1.312 -1.545 1.00 15.00 H new ATOM 0 HB3 TRP A 177 4.213 -1.708 -0.852 1.00 15.00 H new ATOM 0 HD1 TRP A 177 7.771 -3.353 -0.779 1.00 15.00 H new ATOM 0 HE1 TRP A 177 8.260 -4.175 1.619 1.00 15.00 H new ATOM 0 HE3 TRP A 177 3.340 -2.020 1.384 1.00 15.00 H new ATOM 0 HZ2 TRP A 177 6.910 -4.227 4.075 1.00 15.00 H new ATOM 0 HZ3 TRP A 177 3.017 -2.486 3.782 1.00 15.00 H new ATOM 0 HH2 TRP A 177 4.783 -3.572 5.104 1.00 15.00 H new ATOM 119 N GLU A 178 2.853 -2.571 -3.434 1.00 15.00 N ATOM 120 CA GLU A 178 2.007 -1.942 -4.438 1.00 15.00 C ATOM 121 C GLU A 178 1.512 -0.597 -3.917 1.00 15.00 C ATOM 122 O GLU A 178 1.028 -0.509 -2.785 1.00 15.00 O ATOM 123 CB GLU A 178 0.809 -2.841 -4.747 1.00 15.00 C ATOM 124 CG GLU A 178 0.025 -2.426 -5.980 1.00 15.00 C ATOM 125 CD GLU A 178 0.731 -2.809 -7.260 1.00 15.00 C ATOM 126 OE1 GLU A 178 1.655 -2.094 -7.674 1.00 15.00 O1- ATOM 127 OE2 GLU A 178 0.375 -3.855 -7.844 1.00 15.00 O ATOM 0 H GLU A 178 2.342 -3.107 -2.733 1.00 15.00 H new ATOM 0 HA GLU A 178 2.586 -1.790 -5.349 1.00 15.00 H new ATOM 0 HB2 GLU A 178 1.161 -3.864 -4.880 1.00 15.00 H new ATOM 0 HB3 GLU A 178 0.139 -2.844 -3.887 1.00 15.00 H new ATOM 0 HG2 GLU A 178 -0.960 -2.893 -5.956 1.00 15.00 H new ATOM 0 HG3 GLU A 178 -0.133 -1.348 -5.962 1.00 15.00 H new ATOM 134 N MET A 179 1.602 0.438 -4.740 1.00 15.00 N ATOM 135 CA MET A 179 1.171 1.766 -4.324 1.00 15.00 C ATOM 136 C MET A 179 -0.294 1.982 -4.654 1.00 15.00 C ATOM 137 O MET A 179 -0.665 2.084 -5.823 1.00 15.00 O ATOM 138 CB MET A 179 1.980 2.866 -5.010 1.00 15.00 C ATOM 139 CG MET A 179 3.465 2.842 -4.716 1.00 15.00 C ATOM 140 SD MET A 179 3.848 3.180 -2.989 1.00 15.00 S ATOM 141 CE MET A 179 3.541 4.944 -2.923 1.00 15.00 C ATOM 0 H MET A 179 1.966 0.386 -5.691 1.00 15.00 H new ATOM 0 HA MET A 179 1.330 1.822 -3.247 1.00 15.00 H new ATOM 0 HB2 MET A 179 1.836 2.785 -6.087 1.00 15.00 H new ATOM 0 HB3 MET A 179 1.580 3.834 -4.707 1.00 15.00 H new ATOM 0 HG2 MET A 179 3.867 1.866 -4.987 1.00 15.00 H new ATOM 0 HG3 MET A 179 3.966 3.579 -5.344 1.00 15.00 H new ATOM 0 HE1 MET A 179 4.164 5.393 -2.149 1.00 15.00 H new ATOM 0 HE2 MET A 179 3.781 5.391 -3.887 1.00 15.00 H new ATOM 0 HE3 MET A 179 2.491 5.122 -2.692 1.00 15.00 H new ATOM 151 N ALA A 180 -1.127 2.032 -3.632 1.00 15.00 N ATOM 152 CA ALA A 180 -2.514 2.402 -3.816 1.00 15.00 C ATOM 153 C ALA A 180 -2.782 3.735 -3.139 1.00 15.00 C ATOM 154 O ALA A 180 -3.071 3.797 -1.944 1.00 15.00 O ATOM 155 CB ALA A 180 -3.440 1.326 -3.287 1.00 15.00 C ATOM 0 H ALA A 180 -0.867 1.821 -2.669 1.00 15.00 H new ATOM 0 HA ALA A 180 -2.712 2.504 -4.883 1.00 15.00 H new ATOM 0 HB1 ALA A 180 -4.476 1.631 -3.438 1.00 15.00 H new ATOM 0 HB2 ALA A 180 -3.255 0.393 -3.819 1.00 15.00 H new ATOM 0 HB3 ALA A 180 -3.257 1.179 -2.223 1.00 15.00 H new ATOM 161 N LYS A 181 -2.636 4.803 -3.904 1.00 15.00 N ATOM 162 CA LYS A 181 -2.818 6.144 -3.380 1.00 15.00 C ATOM 163 C LYS A 181 -4.088 6.761 -3.951 1.00 15.00 C ATOM 164 O LYS A 181 -4.126 7.132 -5.126 1.00 15.00 O ATOM 165 CB LYS A 181 -1.617 7.031 -3.734 1.00 15.00 C ATOM 166 CG LYS A 181 -0.251 6.413 -3.436 1.00 15.00 C ATOM 167 CD LYS A 181 0.862 7.443 -3.578 1.00 15.00 C ATOM 168 CE LYS A 181 0.844 8.116 -4.943 1.00 15.00 C ATOM 169 NZ LYS A 181 1.102 7.157 -6.050 1.00 15.00 N1+ ATOM 0 H LYS A 181 -2.391 4.766 -4.893 1.00 15.00 H new ATOM 0 HA LYS A 181 -2.901 6.078 -2.295 1.00 15.00 H new ATOM 0 HB2 LYS A 181 -1.665 7.276 -4.795 1.00 15.00 H new ATOM 0 HB3 LYS A 181 -1.703 7.969 -3.186 1.00 15.00 H new ATOM 0 HG2 LYS A 181 -0.246 6.005 -2.425 1.00 15.00 H new ATOM 0 HG3 LYS A 181 -0.069 5.581 -4.116 1.00 15.00 H new ATOM 0 HD2 LYS A 181 0.758 8.199 -2.800 1.00 15.00 H new ATOM 0 HD3 LYS A 181 1.826 6.958 -3.425 1.00 15.00 H new ATOM 0 HE2 LYS A 181 -0.124 8.593 -5.097 1.00 15.00 H new ATOM 0 HE3 LYS A 181 1.596 8.905 -4.966 1.00 15.00 H new ATOM 0 HZ1 LYS A 181 1.113 7.668 -6.956 1.00 15.00 H new ATOM 0 HZ2 LYS A 181 2.022 6.695 -5.901 1.00 15.00 H new ATOM 0 HZ3 LYS A 181 0.352 6.437 -6.068 1.00 15.00 H new ATOM 183 N THR A 182 -5.131 6.849 -3.141 1.00 15.00 N ATOM 184 CA THR A 182 -6.380 7.430 -3.600 1.00 15.00 C ATOM 185 C THR A 182 -6.570 8.829 -3.024 1.00 15.00 C ATOM 186 O THR A 182 -6.266 9.079 -1.851 1.00 15.00 O ATOM 187 CB THR A 182 -7.592 6.544 -3.239 1.00 15.00 C ATOM 188 OG1 THR A 182 -7.719 6.421 -1.819 1.00 15.00 O ATOM 189 CG2 THR A 182 -7.447 5.160 -3.855 1.00 15.00 C ATOM 0 H THR A 182 -5.138 6.529 -2.173 1.00 15.00 H new ATOM 0 HA THR A 182 -6.322 7.496 -4.686 1.00 15.00 H new ATOM 0 HB THR A 182 -8.487 7.021 -3.639 1.00 15.00 H new ATOM 0 HG1 THR A 182 -6.878 6.086 -1.443 1.00 15.00 H new ATOM 0 HG21 THR A 182 -8.311 4.551 -3.589 1.00 15.00 H new ATOM 0 HG22 THR A 182 -7.386 5.249 -4.940 1.00 15.00 H new ATOM 0 HG23 THR A 182 -6.540 4.687 -3.478 1.00 15.00 H new ATOM 197 N SER A 183 -7.081 9.738 -3.851 1.00 15.00 N ATOM 198 CA SER A 183 -7.282 11.128 -3.462 1.00 15.00 C ATOM 199 C SER A 183 -8.309 11.232 -2.340 1.00 15.00 C ATOM 200 O SER A 183 -8.441 12.276 -1.699 1.00 15.00 O ATOM 201 CB SER A 183 -7.715 11.964 -4.669 1.00 15.00 C ATOM 202 OG SER A 183 -7.707 13.353 -4.375 1.00 15.00 O ATOM 0 H SER A 183 -7.366 9.530 -4.808 1.00 15.00 H new ATOM 0 HA SER A 183 -6.335 11.521 -3.092 1.00 15.00 H new ATOM 0 HB2 SER A 183 -7.048 11.766 -5.508 1.00 15.00 H new ATOM 0 HB3 SER A 183 -8.716 11.663 -4.980 1.00 15.00 H new ATOM 0 HG SER A 183 -8.044 13.497 -3.466 1.00 15.00 H new ATOM 208 N SER A 184 -9.054 10.147 -2.133 1.00 15.00 N ATOM 209 CA SER A 184 -10.034 10.060 -1.062 1.00 15.00 C ATOM 210 C SER A 184 -9.373 10.242 0.308 1.00 15.00 C ATOM 211 O SER A 184 -10.046 10.470 1.316 1.00 15.00 O ATOM 212 CB SER A 184 -10.723 8.692 -1.120 1.00 15.00 C ATOM 213 OG SER A 184 -10.975 8.298 -2.463 1.00 15.00 O ATOM 0 H SER A 184 -8.992 9.305 -2.706 1.00 15.00 H new ATOM 0 HA SER A 184 -10.766 10.857 -1.196 1.00 15.00 H new ATOM 0 HB2 SER A 184 -10.097 7.946 -0.631 1.00 15.00 H new ATOM 0 HB3 SER A 184 -11.662 8.731 -0.568 1.00 15.00 H new ATOM 0 HG SER A 184 -11.413 7.421 -2.470 1.00 15.00 H new ATOM 219 N GLY A 185 -8.050 10.132 0.340 1.00 15.00 N ATOM 220 CA GLY A 185 -7.327 10.213 1.590 1.00 15.00 C ATOM 221 C GLY A 185 -7.012 8.839 2.123 1.00 15.00 C ATOM 222 O GLY A 185 -6.802 8.652 3.322 1.00 15.00 O ATOM 0 H GLY A 185 -7.465 9.988 -0.483 1.00 15.00 H new ATOM 0 HA2 GLY A 185 -6.402 10.771 1.443 1.00 15.00 H new ATOM 0 HA3 GLY A 185 -7.919 10.764 2.321 1.00 15.00 H new ATOM 226 N GLN A 186 -6.988 7.868 1.225 1.00 15.00 N ATOM 227 CA GLN A 186 -6.718 6.496 1.602 1.00 15.00 C ATOM 228 C GLN A 186 -5.464 6.000 0.903 1.00 15.00 C ATOM 229 O GLN A 186 -5.464 5.740 -0.298 1.00 15.00 O ATOM 230 CB GLN A 186 -7.914 5.600 1.271 1.00 15.00 C ATOM 231 CG GLN A 186 -9.164 5.940 2.070 1.00 15.00 C ATOM 232 CD GLN A 186 -10.373 5.113 1.671 1.00 15.00 C ATOM 233 OE1 GLN A 186 -11.512 5.565 1.783 1.00 15.00 O ATOM 234 NE2 GLN A 186 -10.138 3.902 1.195 1.00 15.00 N ATOM 0 H GLN A 186 -7.153 8.008 0.228 1.00 15.00 H new ATOM 0 HA GLN A 186 -6.554 6.455 2.679 1.00 15.00 H new ATOM 0 HB2 GLN A 186 -8.138 5.684 0.207 1.00 15.00 H new ATOM 0 HB3 GLN A 186 -7.643 4.561 1.459 1.00 15.00 H new ATOM 0 HG2 GLN A 186 -8.962 5.788 3.130 1.00 15.00 H new ATOM 0 HG3 GLN A 186 -9.395 6.997 1.938 1.00 15.00 H new ATOM 0 HE21 GLN A 186 -9.180 3.562 1.117 1.00 15.00 H new ATOM 0 HE22 GLN A 186 -10.915 3.308 0.906 1.00 15.00 H new ATOM 243 N ARG A 187 -4.380 5.923 1.652 1.00 15.00 N ATOM 244 CA ARG A 187 -3.124 5.441 1.117 1.00 15.00 C ATOM 245 C ARG A 187 -2.753 4.114 1.776 1.00 15.00 C ATOM 246 O ARG A 187 -2.341 4.085 2.935 1.00 15.00 O ATOM 247 CB ARG A 187 -2.010 6.478 1.319 1.00 15.00 C ATOM 248 CG ARG A 187 -1.940 7.049 2.729 1.00 15.00 C ATOM 249 CD ARG A 187 -0.666 7.846 2.949 1.00 15.00 C ATOM 250 NE ARG A 187 0.523 7.004 2.815 1.00 15.00 N ATOM 251 CZ ARG A 187 1.576 7.058 3.633 1.00 15.00 C ATOM 252 NH1 ARG A 187 1.619 7.944 4.624 1.00 15.00 N1+ ATOM 253 NH2 ARG A 187 2.593 6.227 3.451 1.00 15.00 N ATOM 0 H ARG A 187 -4.346 6.189 2.636 1.00 15.00 H new ATOM 0 HA ARG A 187 -3.240 5.281 0.045 1.00 15.00 H new ATOM 0 HB2 ARG A 187 -1.052 6.018 1.077 1.00 15.00 H new ATOM 0 HB3 ARG A 187 -2.158 7.296 0.614 1.00 15.00 H new ATOM 0 HG2 ARG A 187 -2.805 7.689 2.906 1.00 15.00 H new ATOM 0 HG3 ARG A 187 -1.991 6.236 3.454 1.00 15.00 H new ATOM 0 HD2 ARG A 187 -0.618 8.663 2.229 1.00 15.00 H new ATOM 0 HD3 ARG A 187 -0.684 8.297 3.941 1.00 15.00 H new ATOM 0 HE ARG A 187 0.549 6.333 2.047 1.00 15.00 H new ATOM 0 HH11 ARG A 187 0.842 8.590 4.764 1.00 15.00 H new ATOM 0 HH12 ARG A 187 2.428 7.977 5.244 1.00 15.00 H new ATOM 0 HH21 ARG A 187 2.568 5.550 2.688 1.00 15.00 H new ATOM 0 HH22 ARG A 187 3.400 6.265 4.074 1.00 15.00 H new ATOM 267 N TYR A 188 -2.936 3.014 1.061 1.00 15.00 N ATOM 268 CA TYR A 188 -2.605 1.711 1.600 1.00 15.00 C ATOM 269 C TYR A 188 -1.636 1.009 0.662 1.00 15.00 C ATOM 270 O TYR A 188 -1.796 1.052 -0.559 1.00 15.00 O ATOM 271 CB TYR A 188 -3.875 0.867 1.829 1.00 15.00 C ATOM 272 CG TYR A 188 -4.687 0.578 0.583 1.00 15.00 C ATOM 273 CD1 TYR A 188 -5.678 1.454 0.146 1.00 15.00 C ATOM 274 CD2 TYR A 188 -4.470 -0.581 -0.149 1.00 15.00 C ATOM 275 CE1 TYR A 188 -6.418 1.180 -0.985 1.00 15.00 C ATOM 276 CE2 TYR A 188 -5.210 -0.860 -1.279 1.00 15.00 C ATOM 277 CZ TYR A 188 -6.180 0.024 -1.695 1.00 15.00 C ATOM 278 OH TYR A 188 -6.931 -0.267 -2.810 1.00 15.00 O ATOM 0 H TYR A 188 -3.310 3.001 0.112 1.00 15.00 H new ATOM 0 HA TYR A 188 -2.126 1.837 2.571 1.00 15.00 H new ATOM 0 HB2 TYR A 188 -3.586 -0.081 2.284 1.00 15.00 H new ATOM 0 HB3 TYR A 188 -4.512 1.384 2.547 1.00 15.00 H new ATOM 0 HD1 TYR A 188 -5.870 2.361 0.701 1.00 15.00 H new ATOM 0 HD2 TYR A 188 -3.709 -1.276 0.172 1.00 15.00 H new ATOM 0 HE1 TYR A 188 -7.182 1.870 -1.313 1.00 15.00 H new ATOM 0 HE2 TYR A 188 -5.029 -1.768 -1.835 1.00 15.00 H new ATOM 0 HH TYR A 188 -7.509 0.495 -3.023 1.00 15.00 H new ATOM 288 N PHE A 189 -0.631 0.375 1.230 1.00 15.00 N ATOM 289 CA PHE A 189 0.378 -0.297 0.434 1.00 15.00 C ATOM 290 C PHE A 189 0.183 -1.805 0.509 1.00 15.00 C ATOM 291 O PHE A 189 -0.043 -2.362 1.586 1.00 15.00 O ATOM 292 CB PHE A 189 1.791 0.097 0.897 1.00 15.00 C ATOM 293 CG PHE A 189 2.077 1.572 0.766 1.00 15.00 C ATOM 294 CD1 PHE A 189 1.519 2.304 -0.271 1.00 15.00 C ATOM 295 CD2 PHE A 189 2.897 2.230 1.679 1.00 15.00 C ATOM 296 CE1 PHE A 189 1.771 3.656 -0.399 1.00 15.00 C ATOM 297 CE2 PHE A 189 3.147 3.581 1.553 1.00 15.00 C ATOM 298 CZ PHE A 189 2.585 4.295 0.514 1.00 15.00 C ATOM 0 H PHE A 189 -0.490 0.310 2.238 1.00 15.00 H new ATOM 0 HA PHE A 189 0.269 0.016 -0.604 1.00 15.00 H new ATOM 0 HB2 PHE A 189 1.919 -0.199 1.938 1.00 15.00 H new ATOM 0 HB3 PHE A 189 2.524 -0.460 0.314 1.00 15.00 H new ATOM 0 HD1 PHE A 189 0.879 1.811 -0.988 1.00 15.00 H new ATOM 0 HD2 PHE A 189 3.342 1.678 2.494 1.00 15.00 H new ATOM 0 HE1 PHE A 189 1.331 4.213 -1.213 1.00 15.00 H new ATOM 0 HE2 PHE A 189 3.783 4.081 2.268 1.00 15.00 H new ATOM 0 HZ PHE A 189 2.782 5.352 0.416 1.00 15.00 H new ATOM 308 N LEU A 190 0.270 -2.459 -0.638 1.00 15.00 N ATOM 309 CA LEU A 190 0.132 -3.905 -0.698 1.00 15.00 C ATOM 310 C LEU A 190 1.483 -4.578 -0.528 1.00 15.00 C ATOM 311 O LEU A 190 2.468 -4.136 -1.109 1.00 15.00 O ATOM 312 CB LEU A 190 -0.412 -4.359 -2.057 1.00 15.00 C ATOM 313 CG LEU A 190 -1.927 -4.471 -2.213 1.00 15.00 C ATOM 314 CD1 LEU A 190 -2.228 -5.373 -3.403 1.00 15.00 C ATOM 315 CD2 LEU A 190 -2.566 -5.023 -0.950 1.00 15.00 C ATOM 0 H LEU A 190 0.435 -2.012 -1.540 1.00 15.00 H new ATOM 0 HA LEU A 190 -0.554 -4.183 0.102 1.00 15.00 H new ATOM 0 HB2 LEU A 190 -0.047 -3.664 -2.813 1.00 15.00 H new ATOM 0 HB3 LEU A 190 0.022 -5.333 -2.283 1.00 15.00 H new ATOM 0 HG LEU A 190 -2.347 -3.480 -2.384 1.00 15.00 H new ATOM 0 HD11 LEU A 190 -3.307 -5.463 -3.528 1.00 15.00 H new ATOM 0 HD12 LEU A 190 -1.793 -4.942 -4.305 1.00 15.00 H new ATOM 0 HD13 LEU A 190 -1.799 -6.360 -3.229 1.00 15.00 H new ATOM 0 HD21 LEU A 190 -3.645 -5.092 -1.089 1.00 15.00 H new ATOM 0 HD22 LEU A 190 -2.163 -6.014 -0.741 1.00 15.00 H new ATOM 0 HD23 LEU A 190 -2.350 -4.359 -0.113 1.00 15.00 H new ATOM 327 N ASN A 191 1.530 -5.674 0.212 1.00 15.00 N ATOM 328 CA ASN A 191 2.700 -6.524 0.181 1.00 15.00 C ATOM 329 C ASN A 191 2.498 -7.545 -0.910 1.00 15.00 C ATOM 330 O ASN A 191 1.645 -8.415 -0.780 1.00 15.00 O ATOM 331 CB ASN A 191 2.919 -7.252 1.507 1.00 15.00 C ATOM 332 CG ASN A 191 3.550 -6.383 2.569 1.00 15.00 C ATOM 333 OD1 ASN A 191 4.768 -6.347 2.700 1.00 15.00 O ATOM 334 ND2 ASN A 191 2.732 -5.682 3.335 1.00 15.00 N ATOM 0 H ASN A 191 0.783 -5.989 0.831 1.00 15.00 H new ATOM 0 HA ASN A 191 3.577 -5.903 -0.000 1.00 15.00 H new ATOM 0 HB2 ASN A 191 1.961 -7.623 1.872 1.00 15.00 H new ATOM 0 HB3 ASN A 191 3.553 -8.122 1.335 1.00 15.00 H new ATOM 0 HD21 ASN A 191 3.109 -5.082 4.069 1.00 15.00 H new ATOM 0 HD22 ASN A 191 1.724 -5.741 3.192 1.00 15.00 H new ATOM 341 N HIS A 192 3.254 -7.424 -1.995 1.00 15.00 N ATOM 342 CA HIS A 192 3.119 -8.350 -3.117 1.00 15.00 C ATOM 343 C HIS A 192 3.628 -9.734 -2.733 1.00 15.00 C ATOM 344 O HIS A 192 3.350 -10.721 -3.411 1.00 15.00 O ATOM 345 CB HIS A 192 3.886 -7.858 -4.347 1.00 15.00 C ATOM 346 CG HIS A 192 3.054 -7.081 -5.320 1.00 15.00 C ATOM 347 ND1 HIS A 192 2.056 -7.653 -6.077 1.00 15.00 N ATOM 348 CD2 HIS A 192 3.089 -5.774 -5.675 1.00 15.00 C ATOM 349 CE1 HIS A 192 1.516 -6.738 -6.856 1.00 15.00 C ATOM 350 NE2 HIS A 192 2.122 -5.589 -6.632 1.00 15.00 N ATOM 0 H HIS A 192 3.962 -6.701 -2.123 1.00 15.00 H new ATOM 0 HA HIS A 192 2.059 -8.404 -3.364 1.00 15.00 H new ATOM 0 HB2 HIS A 192 4.717 -7.234 -4.017 1.00 15.00 H new ATOM 0 HB3 HIS A 192 4.317 -8.718 -4.860 1.00 15.00 H new ATOM 0 HD1 HIS A 192 1.778 -8.634 -6.040 1.00 15.00 H new ATOM 0 HD2 HIS A 192 3.753 -5.019 -5.280 1.00 15.00 H new ATOM 0 HE1 HIS A 192 0.713 -6.902 -7.559 1.00 15.00 H new ATOM 359 N ILE A 193 4.377 -9.790 -1.642 1.00 15.00 N ATOM 360 CA ILE A 193 4.992 -11.030 -1.192 1.00 15.00 C ATOM 361 C ILE A 193 4.058 -11.777 -0.251 1.00 15.00 C ATOM 362 O ILE A 193 3.999 -13.008 -0.255 1.00 15.00 O ATOM 363 CB ILE A 193 6.328 -10.767 -0.455 1.00 15.00 C ATOM 364 CG1 ILE A 193 6.778 -9.311 -0.640 1.00 15.00 C ATOM 365 CG2 ILE A 193 7.400 -11.727 -0.940 1.00 15.00 C ATOM 366 CD1 ILE A 193 6.445 -8.419 0.537 1.00 15.00 C ATOM 0 H ILE A 193 4.575 -8.985 -1.048 1.00 15.00 H new ATOM 0 HA ILE A 193 5.188 -11.631 -2.080 1.00 15.00 H new ATOM 0 HB ILE A 193 6.170 -10.937 0.610 1.00 15.00 H new ATOM 0 HG12 ILE A 193 7.855 -9.291 -0.807 1.00 15.00 H new ATOM 0 HG13 ILE A 193 6.309 -8.906 -1.536 1.00 15.00 H new ATOM 0 HG21 ILE A 193 8.332 -11.528 -0.412 1.00 15.00 H new ATOM 0 HG22 ILE A 193 7.085 -12.752 -0.747 1.00 15.00 H new ATOM 0 HG23 ILE A 193 7.553 -11.590 -2.010 1.00 15.00 H new ATOM 0 HD11 ILE A 193 6.793 -7.406 0.335 1.00 15.00 H new ATOM 0 HD12 ILE A 193 5.366 -8.409 0.692 1.00 15.00 H new ATOM 0 HD13 ILE A 193 6.936 -8.800 1.432 1.00 15.00 H new ATOM 378 N ASP A 194 3.331 -11.023 0.556 1.00 15.00 N ATOM 379 CA ASP A 194 2.413 -11.604 1.525 1.00 15.00 C ATOM 380 C ASP A 194 0.978 -11.559 1.000 1.00 15.00 C ATOM 381 O ASP A 194 0.100 -12.253 1.505 1.00 15.00 O ATOM 382 CB ASP A 194 2.526 -10.852 2.856 1.00 15.00 C ATOM 383 CG ASP A 194 1.835 -11.556 4.009 1.00 15.00 C ATOM 384 OD1 ASP A 194 0.637 -11.312 4.232 1.00 15.00 O1- ATOM 385 OD2 ASP A 194 2.505 -12.336 4.719 1.00 15.00 O ATOM 0 H ASP A 194 3.358 -10.003 0.560 1.00 15.00 H new ATOM 0 HA ASP A 194 2.679 -12.649 1.685 1.00 15.00 H new ATOM 0 HB2 ASP A 194 3.580 -10.719 3.101 1.00 15.00 H new ATOM 0 HB3 ASP A 194 2.098 -9.856 2.739 1.00 15.00 H new ATOM 390 N GLN A 195 0.761 -10.736 -0.033 1.00 15.00 N ATOM 391 CA GLN A 195 -0.573 -10.492 -0.593 1.00 15.00 C ATOM 392 C GLN A 195 -1.468 -9.890 0.485 1.00 15.00 C ATOM 393 O GLN A 195 -2.675 -10.140 0.542 1.00 15.00 O ATOM 394 CB GLN A 195 -1.171 -11.794 -1.144 1.00 15.00 C ATOM 395 CG GLN A 195 -2.386 -11.588 -2.038 1.00 15.00 C ATOM 396 CD GLN A 195 -2.069 -10.759 -3.267 1.00 15.00 C ATOM 397 OE1 GLN A 195 -2.192 -9.536 -3.257 1.00 15.00 O ATOM 398 NE2 GLN A 195 -1.658 -11.424 -4.335 1.00 15.00 N ATOM 0 H GLN A 195 1.505 -10.221 -0.504 1.00 15.00 H new ATOM 0 HA GLN A 195 -0.497 -9.788 -1.422 1.00 15.00 H new ATOM 0 HB2 GLN A 195 -0.404 -12.324 -1.708 1.00 15.00 H new ATOM 0 HB3 GLN A 195 -1.452 -12.435 -0.308 1.00 15.00 H new ATOM 0 HG2 GLN A 195 -2.773 -12.558 -2.348 1.00 15.00 H new ATOM 0 HG3 GLN A 195 -3.174 -11.098 -1.467 1.00 15.00 H new ATOM 0 HE21 GLN A 195 -1.570 -12.440 -4.301 1.00 15.00 H new ATOM 0 HE22 GLN A 195 -1.430 -10.921 -5.192 1.00 15.00 H new ATOM 407 N THR A 196 -0.874 -9.049 1.316 1.00 15.00 N ATOM 408 CA THR A 196 -1.590 -8.499 2.450 1.00 15.00 C ATOM 409 C THR A 196 -1.862 -7.012 2.262 1.00 15.00 C ATOM 410 O THR A 196 -1.079 -6.291 1.631 1.00 15.00 O ATOM 411 CB THR A 196 -0.839 -8.735 3.781 1.00 15.00 C ATOM 412 OG1 THR A 196 -1.722 -8.518 4.886 1.00 15.00 O ATOM 413 CG2 THR A 196 0.362 -7.814 3.919 1.00 15.00 C ATOM 0 H THR A 196 0.093 -8.736 1.227 1.00 15.00 H new ATOM 0 HA THR A 196 -2.542 -9.027 2.504 1.00 15.00 H new ATOM 0 HB THR A 196 -0.485 -9.766 3.778 1.00 15.00 H new ATOM 0 HG1 THR A 196 -1.240 -8.671 5.725 1.00 15.00 H new ATOM 0 HG21 THR A 196 0.864 -8.010 4.867 1.00 15.00 H new ATOM 0 HG22 THR A 196 1.055 -7.994 3.097 1.00 15.00 H new ATOM 0 HG23 THR A 196 0.030 -6.776 3.892 1.00 15.00 H new ATOM 421 N THR A 197 -2.985 -6.573 2.806 1.00 15.00 N ATOM 422 CA THR A 197 -3.414 -5.192 2.724 1.00 15.00 C ATOM 423 C THR A 197 -2.978 -4.420 3.968 1.00 15.00 C ATOM 424 O THR A 197 -3.521 -4.620 5.058 1.00 15.00 O ATOM 425 CB THR A 197 -4.946 -5.140 2.571 1.00 15.00 C ATOM 426 OG1 THR A 197 -5.519 -6.362 3.064 1.00 15.00 O ATOM 427 CG2 THR A 197 -5.345 -4.941 1.118 1.00 15.00 C ATOM 0 H THR A 197 -3.629 -7.173 3.321 1.00 15.00 H new ATOM 0 HA THR A 197 -2.949 -4.726 1.855 1.00 15.00 H new ATOM 0 HB THR A 197 -5.320 -4.294 3.148 1.00 15.00 H new ATOM 0 HG1 THR A 197 -6.494 -6.328 2.968 1.00 15.00 H new ATOM 0 HG21 THR A 197 -6.432 -4.908 1.040 1.00 15.00 H new ATOM 0 HG22 THR A 197 -4.926 -4.004 0.751 1.00 15.00 H new ATOM 0 HG23 THR A 197 -4.963 -5.768 0.519 1.00 15.00 H new ATOM 435 N THR A 198 -1.987 -3.551 3.808 1.00 15.00 N ATOM 436 CA THR A 198 -1.385 -2.865 4.940 1.00 15.00 C ATOM 437 C THR A 198 -1.730 -1.364 4.954 1.00 15.00 C ATOM 438 O THR A 198 -1.518 -0.663 3.962 1.00 15.00 O ATOM 439 CB THR A 198 0.147 -3.047 4.906 1.00 15.00 C ATOM 440 OG1 THR A 198 0.460 -4.445 4.856 1.00 15.00 O ATOM 441 CG2 THR A 198 0.803 -2.430 6.130 1.00 15.00 C ATOM 0 H THR A 198 -1.584 -3.306 2.903 1.00 15.00 H new ATOM 0 HA THR A 198 -1.793 -3.307 5.849 1.00 15.00 H new ATOM 0 HB THR A 198 0.530 -2.542 4.019 1.00 15.00 H new ATOM 0 HG1 THR A 198 1.321 -4.603 5.296 1.00 15.00 H new ATOM 0 HG21 THR A 198 1.882 -2.575 6.076 1.00 15.00 H new ATOM 0 HG22 THR A 198 0.581 -1.363 6.163 1.00 15.00 H new ATOM 0 HG23 THR A 198 0.417 -2.909 7.030 1.00 15.00 H new ATOM 449 N TRP A 199 -2.273 -0.873 6.076 1.00 15.00 N ATOM 450 CA TRP A 199 -2.547 0.555 6.237 1.00 15.00 C ATOM 451 C TRP A 199 -1.397 1.246 6.963 1.00 15.00 C ATOM 452 O TRP A 199 -1.358 2.474 7.071 1.00 15.00 O ATOM 453 CB TRP A 199 -3.836 0.783 7.032 1.00 15.00 C ATOM 454 CG TRP A 199 -5.097 0.513 6.271 1.00 15.00 C ATOM 455 CD1 TRP A 199 -5.912 -0.575 6.390 1.00 15.00 C ATOM 456 CD2 TRP A 199 -5.696 1.359 5.283 1.00 15.00 C ATOM 457 NE1 TRP A 199 -6.985 -0.451 5.546 1.00 15.00 N ATOM 458 CE2 TRP A 199 -6.872 0.722 4.850 1.00 15.00 C ATOM 459 CE3 TRP A 199 -5.352 2.592 4.721 1.00 15.00 C ATOM 460 CZ2 TRP A 199 -7.706 1.274 3.882 1.00 15.00 C ATOM 461 CZ3 TRP A 199 -6.181 3.139 3.759 1.00 15.00 C ATOM 462 CH2 TRP A 199 -7.347 2.481 3.349 1.00 15.00 C ATOM 0 H TRP A 199 -2.529 -1.444 6.881 1.00 15.00 H new ATOM 0 HA TRP A 199 -2.659 0.977 5.238 1.00 15.00 H new ATOM 0 HB2 TRP A 199 -3.818 0.147 7.917 1.00 15.00 H new ATOM 0 HB3 TRP A 199 -3.853 1.815 7.382 1.00 15.00 H new ATOM 0 HD1 TRP A 199 -5.737 -1.411 7.052 1.00 15.00 H new ATOM 0 HE1 TRP A 199 -7.745 -1.124 5.452 1.00 15.00 H new ATOM 0 HE3 TRP A 199 -4.456 3.108 5.032 1.00 15.00 H new ATOM 0 HZ2 TRP A 199 -8.605 0.767 3.563 1.00 15.00 H new ATOM 0 HZ3 TRP A 199 -5.925 4.090 3.316 1.00 15.00 H new ATOM 0 HH2 TRP A 199 -7.975 2.936 2.597 1.00 15.00 H new ATOM 473 N GLN A 200 -0.475 0.450 7.481 1.00 15.00 N ATOM 474 CA GLN A 200 0.642 0.968 8.256 1.00 15.00 C ATOM 475 C GLN A 200 1.823 1.273 7.345 1.00 15.00 C ATOM 476 O GLN A 200 2.253 0.414 6.574 1.00 15.00 O ATOM 477 CB GLN A 200 1.050 -0.053 9.325 1.00 15.00 C ATOM 478 CG GLN A 200 2.199 0.396 10.225 1.00 15.00 C ATOM 479 CD GLN A 200 1.791 1.395 11.301 1.00 15.00 C ATOM 480 OE1 GLN A 200 2.380 1.426 12.384 1.00 15.00 O ATOM 481 NE2 GLN A 200 0.788 2.216 11.023 1.00 15.00 N ATOM 0 H GLN A 200 -0.479 -0.565 7.378 1.00 15.00 H new ATOM 0 HA GLN A 200 0.334 1.892 8.744 1.00 15.00 H new ATOM 0 HB2 GLN A 200 0.183 -0.274 9.947 1.00 15.00 H new ATOM 0 HB3 GLN A 200 1.334 -0.983 8.832 1.00 15.00 H new ATOM 0 HG2 GLN A 200 2.635 -0.480 10.704 1.00 15.00 H new ATOM 0 HG3 GLN A 200 2.978 0.842 9.607 1.00 15.00 H new ATOM 0 HE21 GLN A 200 0.322 2.164 10.117 1.00 15.00 H new ATOM 0 HE22 GLN A 200 0.482 2.900 11.715 1.00 15.00 H new ATOM 490 N ASP A 201 2.338 2.493 7.441 1.00 15.00 N ATOM 491 CA ASP A 201 3.495 2.909 6.654 1.00 15.00 C ATOM 492 C ASP A 201 4.709 2.053 7.013 1.00 15.00 C ATOM 493 O ASP A 201 5.188 2.083 8.148 1.00 15.00 O ATOM 494 CB ASP A 201 3.796 4.391 6.904 1.00 15.00 C ATOM 495 CG ASP A 201 4.858 4.944 5.973 1.00 15.00 C ATOM 496 OD1 ASP A 201 6.032 4.546 6.096 1.00 15.00 O ATOM 497 OD2 ASP A 201 4.522 5.792 5.121 1.00 15.00 O1- ATOM 0 H ASP A 201 1.971 3.216 8.060 1.00 15.00 H new ATOM 0 HA ASP A 201 3.271 2.772 5.596 1.00 15.00 H new ATOM 0 HB2 ASP A 201 2.879 4.968 6.784 1.00 15.00 H new ATOM 0 HB3 ASP A 201 4.122 4.521 7.936 1.00 15.00 H new ATOM 502 N PRO A 202 5.212 1.265 6.047 1.00 15.00 N ATOM 503 CA PRO A 202 6.322 0.334 6.279 1.00 15.00 C ATOM 504 C PRO A 202 7.668 1.036 6.361 1.00 15.00 C ATOM 505 O PRO A 202 8.665 0.452 6.790 1.00 15.00 O ATOM 506 CB PRO A 202 6.283 -0.568 5.052 1.00 15.00 C ATOM 507 CG PRO A 202 5.705 0.285 3.975 1.00 15.00 C ATOM 508 CD PRO A 202 4.730 1.211 4.652 1.00 15.00 C ATOM 0 HA PRO A 202 6.214 -0.192 7.228 1.00 15.00 H new ATOM 0 HB2 PRO A 202 7.280 -0.919 4.787 1.00 15.00 H new ATOM 0 HB3 PRO A 202 5.670 -1.452 5.229 1.00 15.00 H new ATOM 0 HG2 PRO A 202 6.485 0.848 3.463 1.00 15.00 H new ATOM 0 HG3 PRO A 202 5.205 -0.324 3.222 1.00 15.00 H new ATOM 0 HD2 PRO A 202 4.728 2.198 4.190 1.00 15.00 H new ATOM 0 HD3 PRO A 202 3.710 0.831 4.595 1.00 15.00 H new ATOM 516 N ARG A 203 7.688 2.279 5.922 1.00 15.00 N ATOM 517 CA ARG A 203 8.900 3.071 5.888 1.00 15.00 C ATOM 518 C ARG A 203 9.055 3.811 7.213 1.00 15.00 C ATOM 519 O ARG A 203 10.125 4.320 7.547 1.00 15.00 O ATOM 520 CB ARG A 203 8.820 4.029 4.696 1.00 15.00 C ATOM 521 CG ARG A 203 9.956 5.022 4.586 1.00 15.00 C ATOM 522 CD ARG A 203 9.819 5.840 3.317 1.00 15.00 C ATOM 523 NE ARG A 203 10.402 7.172 3.463 1.00 15.00 N ATOM 524 CZ ARG A 203 10.213 8.169 2.601 1.00 15.00 C ATOM 525 NH1 ARG A 203 9.557 7.963 1.465 1.00 15.00 N1+ ATOM 526 NH2 ARG A 203 10.709 9.368 2.861 1.00 15.00 N ATOM 0 H ARG A 203 6.862 2.769 5.578 1.00 15.00 H new ATOM 0 HA ARG A 203 9.780 2.441 5.761 1.00 15.00 H new ATOM 0 HB2 ARG A 203 8.784 3.440 3.780 1.00 15.00 H new ATOM 0 HB3 ARG A 203 7.882 4.581 4.757 1.00 15.00 H new ATOM 0 HG2 ARG A 203 9.957 5.682 5.454 1.00 15.00 H new ATOM 0 HG3 ARG A 203 10.910 4.495 4.586 1.00 15.00 H new ATOM 0 HD2 ARG A 203 10.307 5.318 2.494 1.00 15.00 H new ATOM 0 HD3 ARG A 203 8.765 5.932 3.056 1.00 15.00 H new ATOM 0 HE ARG A 203 10.991 7.349 4.277 1.00 15.00 H new ATOM 0 HH11 ARG A 203 9.193 7.035 1.247 1.00 15.00 H new ATOM 0 HH12 ARG A 203 9.417 8.732 0.810 1.00 15.00 H new ATOM 0 HH21 ARG A 203 11.235 9.527 3.720 1.00 15.00 H new ATOM 0 HH22 ARG A 203 10.565 10.133 2.202 1.00 15.00 H new ATOM 540 N LYS A 204 7.962 3.846 7.963 1.00 15.00 N ATOM 541 CA LYS A 204 7.943 4.396 9.310 1.00 15.00 C ATOM 542 C LYS A 204 8.722 3.489 10.264 1.00 15.00 C ATOM 543 O LYS A 204 9.091 3.889 11.369 1.00 15.00 O ATOM 544 CB LYS A 204 6.492 4.535 9.780 1.00 15.00 C ATOM 545 CG LYS A 204 6.328 5.054 11.195 1.00 15.00 C ATOM 546 CD LYS A 204 4.929 4.776 11.712 1.00 15.00 C ATOM 547 CE LYS A 204 4.763 5.215 13.156 1.00 15.00 C ATOM 548 NZ LYS A 204 5.830 4.663 14.033 1.00 15.00 N1+ ATOM 0 H LYS A 204 7.058 3.491 7.651 1.00 15.00 H new ATOM 0 HA LYS A 204 8.417 5.378 9.305 1.00 15.00 H new ATOM 0 HB2 LYS A 204 5.967 5.205 9.099 1.00 15.00 H new ATOM 0 HB3 LYS A 204 6.006 3.562 9.707 1.00 15.00 H new ATOM 0 HG2 LYS A 204 7.062 4.582 11.848 1.00 15.00 H new ATOM 0 HG3 LYS A 204 6.523 6.126 11.219 1.00 15.00 H new ATOM 0 HD2 LYS A 204 4.201 5.295 11.088 1.00 15.00 H new ATOM 0 HD3 LYS A 204 4.716 3.710 11.630 1.00 15.00 H new ATOM 0 HE2 LYS A 204 4.778 6.304 13.208 1.00 15.00 H new ATOM 0 HE3 LYS A 204 3.789 4.892 13.523 1.00 15.00 H new ATOM 0 HZ1 LYS A 204 5.535 4.736 15.027 1.00 15.00 H new ATOM 0 HZ2 LYS A 204 5.994 3.664 13.793 1.00 15.00 H new ATOM 0 HZ3 LYS A 204 6.708 5.202 13.892 1.00 15.00 H new ATOM 562 N ALA A 205 8.948 2.259 9.832 1.00 15.00 N ATOM 563 CA ALA A 205 9.673 1.289 10.632 1.00 15.00 C ATOM 564 C ALA A 205 11.118 1.192 10.165 1.00 15.00 C ATOM 565 O ALA A 205 11.376 0.527 9.141 1.00 15.00 O ATOM 566 CB ALA A 205 8.992 -0.070 10.568 1.00 15.00 C ATOM 567 OXT ALA A 205 11.993 1.794 10.819 1.00 15.00 O ATOM 0 H ALA A 205 8.637 1.909 8.926 1.00 15.00 H new ATOM 0 HA ALA A 205 9.670 1.622 11.670 1.00 15.00 H new ATOM 0 HB1 ALA A 205 9.549 -0.785 11.173 1.00 15.00 H new ATOM 0 HB2 ALA A 205 7.975 0.014 10.950 1.00 15.00 H new ATOM 0 HB3 ALA A 205 8.964 -0.414 9.534 1.00 15.00 H new TER 573 ALA A 205 ATOM 574 N SER B 201 -1.690 -4.920 -8.992 1.00 15.00 N ATOM 575 CA SER B 201 -1.920 -4.420 -10.360 1.00 15.00 C ATOM 576 C SER B 201 -1.801 -2.897 -10.386 1.00 15.00 C ATOM 577 O SER B 201 -0.749 -2.354 -10.722 1.00 15.00 O ATOM 578 CB SER B 201 -3.303 -4.873 -10.834 1.00 15.00 C ATOM 579 OG SER B 201 -4.280 -4.656 -9.827 1.00 15.00 O ATOM 0 HA SER B 201 -1.167 -4.827 -11.035 1.00 15.00 H new ATOM 0 HB2 SER B 201 -3.579 -4.328 -11.737 1.00 15.00 H new ATOM 0 HB3 SER B 201 -3.274 -5.931 -11.096 1.00 15.00 H new ATOM 0 HG SER B 201 -3.846 -4.636 -8.949 1.00 15.00 H new ATOM 587 N THR B 202 -2.875 -2.211 -10.022 1.00 15.00 N ATOM 588 CA THR B 202 -2.846 -0.764 -9.878 1.00 15.00 C ATOM 589 C THR B 202 -3.843 -0.310 -8.816 1.00 15.00 C ATOM 590 O THR B 202 -3.529 0.524 -7.968 1.00 15.00 O ATOM 591 CB THR B 202 -3.150 -0.054 -11.215 1.00 15.00 C ATOM 592 OG1 THR B 202 -2.197 -0.456 -12.209 1.00 15.00 O ATOM 593 CG2 THR B 202 -3.103 1.460 -11.056 1.00 15.00 C ATOM 0 H THR B 202 -3.780 -2.636 -9.821 1.00 15.00 H new ATOM 0 HA THR B 202 -1.838 -0.489 -9.567 1.00 15.00 H new ATOM 0 HB THR B 202 -4.154 -0.340 -11.527 1.00 15.00 H new ATOM 0 HG1 THR B 202 -2.396 -0.003 -13.055 1.00 15.00 H new ATOM 0 HG21 THR B 202 -3.321 1.933 -12.013 1.00 15.00 H new ATOM 0 HG22 THR B 202 -3.844 1.772 -10.320 1.00 15.00 H new ATOM 0 HG23 THR B 202 -2.110 1.760 -10.721 1.00 15.00 H new ATOM 601 N TYR B 203 -5.041 -0.877 -8.861 1.00 15.00 N ATOM 602 CA TYR B 203 -6.101 -0.489 -7.945 1.00 15.00 C ATOM 603 C TYR B 203 -6.838 -1.726 -7.423 1.00 15.00 C ATOM 604 O TYR B 203 -7.709 -2.263 -8.111 1.00 15.00 O ATOM 605 CB TYR B 203 -7.076 0.439 -8.682 1.00 15.00 C ATOM 606 CG TYR B 203 -7.969 1.278 -7.794 1.00 15.00 C ATOM 607 CD1 TYR B 203 -9.134 0.761 -7.243 1.00 15.00 C ATOM 608 CD2 TYR B 203 -7.658 2.606 -7.538 1.00 15.00 C ATOM 609 CE1 TYR B 203 -9.964 1.543 -6.461 1.00 15.00 C ATOM 610 CE2 TYR B 203 -8.476 3.393 -6.753 1.00 15.00 C ATOM 611 CZ TYR B 203 -9.629 2.858 -6.218 1.00 15.00 C ATOM 612 OH TYR B 203 -10.457 3.644 -5.448 1.00 15.00 O ATOM 0 H TYR B 203 -5.302 -1.608 -9.523 1.00 15.00 H new ATOM 0 HA TYR B 203 -5.671 0.033 -7.090 1.00 15.00 H new ATOM 0 HB2 TYR B 203 -6.501 1.106 -9.325 1.00 15.00 H new ATOM 0 HB3 TYR B 203 -7.706 -0.167 -9.334 1.00 15.00 H new ATOM 0 HD1 TYR B 203 -9.396 -0.270 -7.429 1.00 15.00 H new ATOM 0 HD2 TYR B 203 -6.760 3.031 -7.961 1.00 15.00 H new ATOM 0 HE1 TYR B 203 -10.869 1.126 -6.043 1.00 15.00 H new ATOM 0 HE2 TYR B 203 -8.214 4.423 -6.559 1.00 15.00 H new ATOM 0 HH TYR B 203 -10.964 3.077 -4.830 1.00 15.00 H new ATOM 622 N PRO B 204 -6.438 -2.249 -6.244 1.00 15.00 N ATOM 623 CA PRO B 204 -7.142 -3.362 -5.604 1.00 15.00 C ATOM 624 C PRO B 204 -8.591 -3.017 -5.234 1.00 15.00 C ATOM 625 O PRO B 204 -9.437 -2.852 -6.114 1.00 15.00 O ATOM 626 CB PRO B 204 -6.312 -3.686 -4.354 1.00 15.00 C ATOM 627 CG PRO B 204 -5.333 -2.573 -4.185 1.00 15.00 C ATOM 628 CD PRO B 204 -5.236 -1.841 -5.496 1.00 15.00 C ATOM 0 HA PRO B 204 -7.227 -4.211 -6.282 1.00 15.00 H new ATOM 0 HB2 PRO B 204 -6.953 -3.773 -3.477 1.00 15.00 H new ATOM 0 HB3 PRO B 204 -5.797 -4.640 -4.469 1.00 15.00 H new ATOM 0 HG2 PRO B 204 -5.656 -1.897 -3.393 1.00 15.00 H new ATOM 0 HG3 PRO B 204 -4.358 -2.963 -3.893 1.00 15.00 H new ATOM 0 HD2 PRO B 204 -5.211 -0.762 -5.346 1.00 15.00 H new ATOM 0 HD3 PRO B 204 -4.326 -2.109 -6.033 1.00 15.00 H new ATOM 636 N HIS B 205 -8.890 -2.905 -3.943 1.00 15.00 N ATOM 637 CA HIS B 205 -10.273 -2.679 -3.523 1.00 15.00 C ATOM 638 C HIS B 205 -10.347 -1.881 -2.218 1.00 15.00 C ATOM 639 O HIS B 205 -11.440 -1.598 -1.734 1.00 15.00 O ATOM 640 CB HIS B 205 -10.985 -4.031 -3.359 1.00 15.00 C ATOM 641 CG HIS B 205 -12.483 -3.953 -3.424 1.00 15.00 C ATOM 642 ND1 HIS B 205 -13.190 -4.133 -4.591 1.00 15.00 N ATOM 643 CD2 HIS B 205 -13.406 -3.730 -2.460 1.00 15.00 C ATOM 644 CE1 HIS B 205 -14.482 -4.021 -4.345 1.00 15.00 C ATOM 645 NE2 HIS B 205 -14.640 -3.776 -3.059 1.00 15.00 N ATOM 0 H HIS B 205 -8.212 -2.965 -3.183 1.00 15.00 H new ATOM 0 HA HIS B 205 -10.771 -2.090 -4.294 1.00 15.00 H new ATOM 0 HB2 HIS B 205 -10.634 -4.710 -4.137 1.00 15.00 H new ATOM 0 HB3 HIS B 205 -10.697 -4.466 -2.402 1.00 15.00 H new ATOM 0 HD2 HIS B 205 -13.208 -3.549 -1.414 1.00 15.00 H new ATOM 0 HE1 HIS B 205 -15.274 -4.114 -5.073 1.00 15.00 H new ATOM 0 HE2 HIS B 205 -15.534 -3.642 -2.586 1.00 15.00 H new HETATM 654 N SEP B 206 -9.183 -1.467 -1.710 1.00 15.00 N HETATM 655 CA SEP B 206 -9.036 -0.898 -0.359 1.00 15.00 C HETATM 656 CB SEP B 206 -9.552 0.552 -0.262 1.00 15.00 C HETATM 657 OG SEP B 206 -10.347 0.923 -1.371 1.00 15.00 O HETATM 658 C SEP B 206 -9.673 -1.783 0.720 1.00 15.00 C HETATM 659 O SEP B 206 -10.884 -2.001 0.745 1.00 15.00 O HETATM 660 P SEP B 206 -9.907 2.052 -2.453 1.00 15.00 P HETATM 661 O1P SEP B 206 -8.774 1.543 -3.231 1.00 15.00 O HETATM 662 O2P SEP B 206 -9.540 3.279 -1.739 1.00 15.00 O HETATM 663 O3P SEP B 206 -11.057 2.306 -3.330 1.00 15.00 O HETATM 0 HB3 SEP B 206 -10.135 0.666 0.652 1.00 15.00 H new HETATM 0 HB2 SEP B 206 -8.703 1.231 -0.185 1.00 15.00 H new HETATM 0 HA SEP B 206 -7.963 -0.869 -0.169 1.00 15.00 H new ATOM 668 N PRO B 207 -8.841 -2.292 1.648 1.00 15.00 N ATOM 669 CA PRO B 207 -9.284 -3.211 2.704 1.00 15.00 C ATOM 670 C PRO B 207 -10.453 -2.660 3.524 1.00 15.00 C ATOM 671 O PRO B 207 -11.252 -3.423 4.072 1.00 15.00 O ATOM 672 CB PRO B 207 -8.042 -3.406 3.586 1.00 15.00 C ATOM 673 CG PRO B 207 -7.056 -2.373 3.145 1.00 15.00 C ATOM 674 CD PRO B 207 -7.404 -2.007 1.732 1.00 15.00 C ATOM 0 HA PRO B 207 -9.660 -4.142 2.280 1.00 15.00 H new ATOM 0 HB2 PRO B 207 -8.289 -3.284 4.640 1.00 15.00 H new ATOM 0 HB3 PRO B 207 -7.634 -4.410 3.469 1.00 15.00 H new ATOM 0 HG2 PRO B 207 -7.100 -1.497 3.792 1.00 15.00 H new ATOM 0 HG3 PRO B 207 -6.039 -2.761 3.203 1.00 15.00 H new ATOM 0 HD2 PRO B 207 -7.190 -0.958 1.525 1.00 15.00 H new ATOM 0 HD3 PRO B 207 -6.835 -2.597 1.013 1.00 15.00 H new ATOM 682 N THR B 208 -10.533 -1.339 3.626 1.00 15.00 N ATOM 683 CA THR B 208 -11.660 -0.694 4.271 1.00 15.00 C ATOM 684 C THR B 208 -11.902 0.681 3.652 1.00 15.00 C ATOM 685 O THR B 208 -10.964 1.330 3.182 1.00 15.00 O ATOM 686 CB THR B 208 -11.447 -0.560 5.799 1.00 15.00 C ATOM 687 OG1 THR B 208 -12.659 -0.130 6.435 1.00 15.00 O ATOM 688 CG2 THR B 208 -10.335 0.425 6.127 1.00 15.00 C ATOM 0 H THR B 208 -9.827 -0.696 3.268 1.00 15.00 H new ATOM 0 HA THR B 208 -12.537 -1.322 4.113 1.00 15.00 H new ATOM 0 HB THR B 208 -11.160 -1.543 6.173 1.00 15.00 H new ATOM 0 HG1 THR B 208 -12.511 -0.051 7.401 1.00 15.00 H new ATOM 0 HG21 THR B 208 -10.215 0.492 7.208 1.00 15.00 H new ATOM 0 HG22 THR B 208 -9.402 0.083 5.679 1.00 15.00 H new ATOM 0 HG23 THR B 208 -10.590 1.407 5.729 1.00 15.00 H new ATOM 696 N SER B 209 -13.157 1.103 3.622 1.00 15.00 N ATOM 697 CA SER B 209 -13.506 2.440 3.172 1.00 15.00 C ATOM 698 C SER B 209 -14.778 2.908 3.875 1.00 15.00 C ATOM 699 O SER B 209 -15.884 2.591 3.388 1.00 15.00 O ATOM 700 CB SER B 209 -13.672 2.475 1.646 1.00 15.00 C ATOM 701 OG SER B 209 -14.598 1.499 1.201 1.00 15.00 O ATOM 702 OXT SER B 209 -14.666 3.551 4.938 1.00 15.00 O ATOM 0 H SER B 209 -13.954 0.534 3.906 1.00 15.00 H new ATOM 0 HA SER B 209 -12.696 3.122 3.430 1.00 15.00 H new ATOM 0 HB2 SER B 209 -14.009 3.465 1.338 1.00 15.00 H new ATOM 0 HB3 SER B 209 -12.706 2.305 1.170 1.00 15.00 H new ATOM 0 HG SER B 209 -15.379 1.494 1.794 1.00 15.00 H new TER 708 SER B 209