USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 424 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 ASN : amide:sc= -0.657 K(o=-0.93,f=-17!) USER MOD Set 1.2: A 39 THR OG1 : rot 180:sc= -0.272 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -108:sc= -2.03! USER MOD Single : A 23 CYS SG : rot -170:sc= -1.07 USER MOD Single : A 27 THR OG1 : rot -26:sc= 0.766 USER MOD Single : A 35 TYR OH : rot 180:sc= -0.572 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 23:sc= 0.261 USER MOD Single : A 43 MET CE :methyl -166:sc= -2.42! (180deg=-4.31!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 HIS : no HD1:sc= -0.184 K(o=-0.18,f=-0.72) USER MOD ----------------------------------------------------------------- ATOM 120 N PRO A 11 -5.438 -10.098 -6.212 1.00 0.00 N ATOM 121 CA PRO A 11 -6.603 -9.702 -5.415 1.00 0.00 C ATOM 122 C PRO A 11 -7.731 -10.725 -5.489 1.00 0.00 C ATOM 123 O PRO A 11 -7.825 -11.492 -6.448 1.00 0.00 O ATOM 124 CB PRO A 11 -7.037 -8.381 -6.054 1.00 0.00 C ATOM 125 CG PRO A 11 -6.538 -8.456 -7.456 1.00 0.00 C ATOM 126 CD PRO A 11 -5.259 -9.245 -7.399 1.00 0.00 C ATOM 0 HA PRO A 11 -6.363 -9.620 -4.355 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.120 -8.264 -6.025 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.610 -7.527 -5.527 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.267 -8.942 -8.104 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.364 -7.460 -7.862 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.112 -9.838 -8.302 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.390 -8.595 -7.300 1.00 0.00 H new ATOM 134 N VAL A 12 -8.585 -10.732 -4.470 1.00 0.00 N ATOM 135 CA VAL A 12 -9.708 -11.661 -4.421 1.00 0.00 C ATOM 136 C VAL A 12 -11.031 -10.936 -4.642 1.00 0.00 C ATOM 137 O VAL A 12 -11.977 -11.502 -5.189 1.00 0.00 O ATOM 138 CB VAL A 12 -9.762 -12.405 -3.073 1.00 0.00 C ATOM 139 CG1 VAL A 12 -8.545 -13.303 -2.910 1.00 0.00 C ATOM 140 CG2 VAL A 12 -9.863 -11.415 -1.923 1.00 0.00 C ATOM 0 H VAL A 12 -8.521 -10.105 -3.668 1.00 0.00 H new ATOM 0 HA VAL A 12 -9.555 -12.385 -5.222 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.652 -13.034 -3.060 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -8.600 -13.820 -1.952 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.522 -14.035 -3.717 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -7.639 -12.698 -2.944 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.900 -11.957 -0.978 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -8.993 -10.759 -1.931 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.768 -10.819 -2.035 1.00 0.00 H new ATOM 150 N ALA A 13 -11.089 -9.679 -4.214 1.00 0.00 N ATOM 151 CA ALA A 13 -12.295 -8.875 -4.367 1.00 0.00 C ATOM 152 C ALA A 13 -11.952 -7.401 -4.556 1.00 0.00 C ATOM 153 O ALA A 13 -10.924 -6.925 -4.072 1.00 0.00 O ATOM 154 CB ALA A 13 -13.207 -9.057 -3.163 1.00 0.00 C ATOM 0 H ALA A 13 -10.315 -9.196 -3.759 1.00 0.00 H new ATOM 0 HA ALA A 13 -12.819 -9.216 -5.260 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -14.104 -8.451 -3.291 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -13.488 -10.106 -3.075 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -12.684 -8.744 -2.259 1.00 0.00 H new ATOM 160 N THR A 14 -12.819 -6.682 -5.262 1.00 0.00 N ATOM 161 CA THR A 14 -12.606 -5.263 -5.516 1.00 0.00 C ATOM 162 C THR A 14 -13.923 -4.495 -5.484 1.00 0.00 C ATOM 163 O THR A 14 -14.912 -4.915 -6.085 1.00 0.00 O ATOM 164 CB THR A 14 -11.924 -5.032 -6.878 1.00 0.00 C ATOM 165 OG1 THR A 14 -10.778 -5.882 -7.002 1.00 0.00 O ATOM 166 CG2 THR A 14 -11.502 -3.578 -7.032 1.00 0.00 C ATOM 0 H THR A 14 -13.675 -7.059 -5.668 1.00 0.00 H new ATOM 0 HA THR A 14 -11.954 -4.895 -4.724 1.00 0.00 H new ATOM 0 HB THR A 14 -12.640 -5.271 -7.664 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.351 -5.730 -7.871 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.023 -3.439 -8.001 1.00 0.00 H new ATOM 0 HG22 THR A 14 -12.380 -2.935 -6.966 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.801 -3.317 -6.240 1.00 0.00 H new ATOM 174 N ALA A 15 -13.929 -3.369 -4.779 1.00 0.00 N ATOM 175 CA ALA A 15 -15.124 -2.541 -4.671 1.00 0.00 C ATOM 176 C ALA A 15 -14.767 -1.059 -4.674 1.00 0.00 C ATOM 177 O ALA A 15 -13.943 -0.592 -3.888 1.00 0.00 O ATOM 178 CB ALA A 15 -15.900 -2.897 -3.412 1.00 0.00 C ATOM 0 H ALA A 15 -13.119 -3.009 -4.274 1.00 0.00 H new ATOM 0 HA ALA A 15 -15.752 -2.738 -5.540 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -16.790 -2.271 -3.344 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -16.196 -3.945 -3.451 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -15.271 -2.730 -2.538 1.00 0.00 H new ATOM 184 N PRO A 16 -15.401 -0.298 -5.579 1.00 0.00 N ATOM 185 CA PRO A 16 -15.167 1.143 -5.706 1.00 0.00 C ATOM 186 C PRO A 16 -15.716 1.927 -4.519 1.00 0.00 C ATOM 187 O PRO A 16 -16.890 1.802 -4.171 1.00 0.00 O ATOM 188 CB PRO A 16 -15.920 1.514 -6.986 1.00 0.00 C ATOM 189 CG PRO A 16 -16.982 0.477 -7.114 1.00 0.00 C ATOM 190 CD PRO A 16 -16.397 -0.787 -6.548 1.00 0.00 C ATOM 0 HA PRO A 16 -14.104 1.381 -5.736 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -16.349 2.514 -6.917 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -15.257 1.510 -7.851 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -17.880 0.769 -6.570 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -17.271 0.341 -8.156 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -17.158 -1.402 -6.067 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.936 -1.399 -7.323 1.00 0.00 H new ATOM 198 N ILE A 17 -14.859 2.734 -3.901 1.00 0.00 N ATOM 199 CA ILE A 17 -15.260 3.538 -2.754 1.00 0.00 C ATOM 200 C ILE A 17 -16.121 4.721 -3.186 1.00 0.00 C ATOM 201 O ILE A 17 -15.831 5.406 -4.167 1.00 0.00 O ATOM 202 CB ILE A 17 -14.037 4.064 -1.980 1.00 0.00 C ATOM 203 CG1 ILE A 17 -13.185 2.897 -1.477 1.00 0.00 C ATOM 204 CG2 ILE A 17 -14.481 4.941 -0.819 1.00 0.00 C ATOM 205 CD1 ILE A 17 -12.297 3.257 -0.306 1.00 0.00 C ATOM 0 H ILE A 17 -13.883 2.848 -4.176 1.00 0.00 H new ATOM 0 HA ILE A 17 -15.841 2.887 -2.100 1.00 0.00 H new ATOM 0 HB ILE A 17 -13.431 4.668 -2.655 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.842 2.077 -1.186 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.564 2.532 -2.295 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -13.605 5.305 -0.282 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -15.051 5.788 -1.200 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -15.106 4.359 -0.142 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -11.722 2.382 -0.003 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -11.615 4.055 -0.598 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -12.913 3.593 0.528 1.00 0.00 H new ATOM 217 N PRO A 18 -17.205 4.969 -2.435 1.00 0.00 N ATOM 218 CA PRO A 18 -18.129 6.070 -2.720 1.00 0.00 C ATOM 219 C PRO A 18 -17.506 7.435 -2.445 1.00 0.00 C ATOM 220 O PRO A 18 -16.948 7.669 -1.374 1.00 0.00 O ATOM 221 CB PRO A 18 -19.294 5.812 -1.761 1.00 0.00 C ATOM 222 CG PRO A 18 -18.697 5.034 -0.640 1.00 0.00 C ATOM 223 CD PRO A 18 -17.611 4.193 -1.252 1.00 0.00 C ATOM 0 HA PRO A 18 -18.420 6.096 -3.770 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -19.729 6.746 -1.407 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -20.092 5.253 -2.249 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -18.293 5.698 0.124 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -19.447 4.410 -0.155 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -16.779 4.047 -0.563 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -17.976 3.203 -1.526 1.00 0.00 H new ATOM 231 N GLY A 19 -17.606 8.333 -3.421 1.00 0.00 N ATOM 232 CA GLY A 19 -17.048 9.664 -3.264 1.00 0.00 C ATOM 233 C GLY A 19 -15.625 9.759 -3.777 1.00 0.00 C ATOM 234 O GLY A 19 -15.305 10.631 -4.586 1.00 0.00 O ATOM 0 H GLY A 19 -18.063 8.163 -4.317 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -17.672 10.382 -3.797 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -17.071 9.942 -2.210 1.00 0.00 H new ATOM 238 N THR A 20 -14.765 8.862 -3.304 1.00 0.00 N ATOM 239 CA THR A 20 -13.368 8.851 -3.717 1.00 0.00 C ATOM 240 C THR A 20 -13.134 7.847 -4.840 1.00 0.00 C ATOM 241 O THR A 20 -13.785 6.805 -4.918 1.00 0.00 O ATOM 242 CB THR A 20 -12.436 8.511 -2.538 1.00 0.00 C ATOM 243 OG1 THR A 20 -12.227 7.096 -2.471 1.00 0.00 O ATOM 244 CG2 THR A 20 -13.024 9.005 -1.225 1.00 0.00 C ATOM 0 H THR A 20 -15.012 8.134 -2.634 1.00 0.00 H new ATOM 0 HA THR A 20 -13.137 9.854 -4.076 1.00 0.00 H new ATOM 0 HB THR A 20 -11.481 9.011 -2.702 1.00 0.00 H new ATOM 0 HG1 THR A 20 -12.707 6.731 -1.698 1.00 0.00 H new ATOM 0 HG21 THR A 20 -12.349 8.754 -0.407 1.00 0.00 H new ATOM 0 HG22 THR A 20 -13.155 10.086 -1.269 1.00 0.00 H new ATOM 0 HG23 THR A 20 -13.990 8.529 -1.057 1.00 0.00 H new ATOM 252 N PRO A 21 -12.184 8.165 -5.731 1.00 0.00 N ATOM 253 CA PRO A 21 -11.842 7.302 -6.866 1.00 0.00 C ATOM 254 C PRO A 21 -11.141 6.020 -6.429 1.00 0.00 C ATOM 255 O PRO A 21 -10.817 5.167 -7.255 1.00 0.00 O ATOM 256 CB PRO A 21 -10.897 8.171 -7.700 1.00 0.00 C ATOM 257 CG PRO A 21 -10.302 9.127 -6.725 1.00 0.00 C ATOM 258 CD PRO A 21 -11.369 9.391 -5.699 1.00 0.00 C ATOM 0 HA PRO A 21 -12.728 6.971 -7.408 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -10.128 7.568 -8.183 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -11.435 8.695 -8.490 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.410 8.706 -6.261 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -9.999 10.050 -7.219 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -10.942 9.564 -4.711 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -11.959 10.272 -5.950 1.00 0.00 H new ATOM 266 N TRP A 22 -10.912 5.892 -5.127 1.00 0.00 N ATOM 267 CA TRP A 22 -10.249 4.712 -4.581 1.00 0.00 C ATOM 268 C TRP A 22 -11.173 3.500 -4.624 1.00 0.00 C ATOM 269 O TRP A 22 -12.397 3.640 -4.593 1.00 0.00 O ATOM 270 CB TRP A 22 -9.799 4.975 -3.144 1.00 0.00 C ATOM 271 CG TRP A 22 -8.639 5.920 -3.048 1.00 0.00 C ATOM 272 CD1 TRP A 22 -8.695 7.270 -2.849 1.00 0.00 C ATOM 273 CD2 TRP A 22 -7.250 5.585 -3.150 1.00 0.00 C ATOM 274 NE1 TRP A 22 -7.426 7.794 -2.820 1.00 0.00 N ATOM 275 CE2 TRP A 22 -6.521 6.781 -3.002 1.00 0.00 C ATOM 276 CE3 TRP A 22 -6.552 4.391 -3.350 1.00 0.00 C ATOM 277 CZ2 TRP A 22 -5.130 6.816 -3.050 1.00 0.00 C ATOM 278 CZ3 TRP A 22 -5.171 4.427 -3.397 1.00 0.00 C ATOM 279 CH2 TRP A 22 -4.472 5.632 -3.247 1.00 0.00 C ATOM 0 H TRP A 22 -11.175 6.589 -4.430 1.00 0.00 H new ATOM 0 HA TRP A 22 -9.374 4.500 -5.195 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -10.637 5.381 -2.577 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -9.527 4.028 -2.677 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -9.604 7.842 -2.732 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -7.194 8.778 -2.685 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -7.082 3.457 -3.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -4.590 7.744 -2.936 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -4.621 3.510 -3.552 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -3.393 5.627 -3.288 1.00 0.00 H new ATOM 290 N CYS A 23 -10.582 2.313 -4.695 1.00 0.00 N ATOM 291 CA CYS A 23 -11.353 1.076 -4.742 1.00 0.00 C ATOM 292 C CYS A 23 -10.757 0.027 -3.809 1.00 0.00 C ATOM 293 O CYS A 23 -9.627 -0.422 -4.003 1.00 0.00 O ATOM 294 CB CYS A 23 -11.402 0.535 -6.172 1.00 0.00 C ATOM 295 SG CYS A 23 -12.054 1.709 -7.383 1.00 0.00 S ATOM 0 H CYS A 23 -9.571 2.181 -4.721 1.00 0.00 H new ATOM 0 HA CYS A 23 -12.367 1.297 -4.410 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -10.396 0.240 -6.472 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -12.016 -0.365 -6.188 1.00 0.00 H new ATOM 0 HG CYS A 23 -12.253 1.100 -8.514 1.00 0.00 H new ATOM 301 N VAL A 24 -11.523 -0.358 -2.793 1.00 0.00 N ATOM 302 CA VAL A 24 -11.071 -1.353 -1.829 1.00 0.00 C ATOM 303 C VAL A 24 -10.857 -2.707 -2.496 1.00 0.00 C ATOM 304 O VAL A 24 -11.772 -3.262 -3.105 1.00 0.00 O ATOM 305 CB VAL A 24 -12.078 -1.515 -0.674 1.00 0.00 C ATOM 306 CG1 VAL A 24 -11.623 -2.606 0.283 1.00 0.00 C ATOM 307 CG2 VAL A 24 -12.264 -0.195 0.059 1.00 0.00 C ATOM 0 H VAL A 24 -12.460 0.005 -2.617 1.00 0.00 H new ATOM 0 HA VAL A 24 -10.123 -0.996 -1.427 1.00 0.00 H new ATOM 0 HB VAL A 24 -13.040 -1.811 -1.093 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -12.347 -2.706 1.092 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -11.546 -3.552 -0.254 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -10.650 -2.344 0.697 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -12.978 -0.328 0.872 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -11.308 0.133 0.466 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -12.639 0.557 -0.635 1.00 0.00 H new ATOM 317 N VAL A 25 -9.643 -3.236 -2.375 1.00 0.00 N ATOM 318 CA VAL A 25 -9.309 -4.527 -2.965 1.00 0.00 C ATOM 319 C VAL A 25 -8.790 -5.496 -1.909 1.00 0.00 C ATOM 320 O VAL A 25 -7.848 -5.188 -1.179 1.00 0.00 O ATOM 321 CB VAL A 25 -8.252 -4.379 -4.075 1.00 0.00 C ATOM 322 CG1 VAL A 25 -7.938 -5.732 -4.697 1.00 0.00 C ATOM 323 CG2 VAL A 25 -8.724 -3.394 -5.133 1.00 0.00 C ATOM 0 H VAL A 25 -8.875 -2.790 -1.874 1.00 0.00 H new ATOM 0 HA VAL A 25 -10.227 -4.925 -3.398 1.00 0.00 H new ATOM 0 HB VAL A 25 -7.337 -3.988 -3.631 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -7.189 -5.608 -5.479 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -7.554 -6.405 -3.930 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -8.846 -6.154 -5.128 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -7.964 -3.302 -5.909 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -9.653 -3.753 -5.575 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -8.893 -2.420 -4.674 1.00 0.00 H new ATOM 333 N TRP A 26 -9.411 -6.667 -1.833 1.00 0.00 N ATOM 334 CA TRP A 26 -9.011 -7.683 -0.866 1.00 0.00 C ATOM 335 C TRP A 26 -8.024 -8.666 -1.485 1.00 0.00 C ATOM 336 O TRP A 26 -7.883 -8.734 -2.707 1.00 0.00 O ATOM 337 CB TRP A 26 -10.239 -8.432 -0.346 1.00 0.00 C ATOM 338 CG TRP A 26 -11.091 -7.611 0.574 1.00 0.00 C ATOM 339 CD1 TRP A 26 -11.047 -7.598 1.939 1.00 0.00 C ATOM 340 CD2 TRP A 26 -12.115 -6.684 0.195 1.00 0.00 C ATOM 341 NE1 TRP A 26 -11.982 -6.719 2.431 1.00 0.00 N ATOM 342 CE2 TRP A 26 -12.649 -6.145 1.381 1.00 0.00 C ATOM 343 CE3 TRP A 26 -12.630 -6.256 -1.032 1.00 0.00 C ATOM 344 CZ2 TRP A 26 -13.674 -5.203 1.375 1.00 0.00 C ATOM 345 CZ3 TRP A 26 -13.647 -5.321 -1.036 1.00 0.00 C ATOM 346 CH2 TRP A 26 -14.160 -4.802 0.160 1.00 0.00 C ATOM 0 H TRP A 26 -10.193 -6.937 -2.429 1.00 0.00 H new ATOM 0 HA TRP A 26 -8.520 -7.182 -0.032 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -10.842 -8.758 -1.193 1.00 0.00 H new ATOM 0 HB3 TRP A 26 -9.913 -9.330 0.178 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -10.376 -8.191 2.543 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -12.152 -6.525 3.418 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -12.240 -6.649 -1.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -14.071 -4.803 2.296 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -14.054 -4.984 -1.978 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -14.954 -4.071 0.122 1.00 0.00 H new ATOM 357 N THR A 27 -7.343 -9.429 -0.636 1.00 0.00 N ATOM 358 CA THR A 27 -6.369 -10.408 -1.100 1.00 0.00 C ATOM 359 C THR A 27 -6.599 -11.766 -0.446 1.00 0.00 C ATOM 360 O THR A 27 -7.479 -11.917 0.401 1.00 0.00 O ATOM 361 CB THR A 27 -4.928 -9.949 -0.810 1.00 0.00 C ATOM 362 OG1 THR A 27 -4.808 -9.550 0.561 1.00 0.00 O ATOM 363 CG2 THR A 27 -4.536 -8.792 -1.716 1.00 0.00 C ATOM 0 H THR A 27 -7.449 -9.387 0.378 1.00 0.00 H new ATOM 0 HA THR A 27 -6.503 -10.499 -2.178 1.00 0.00 H new ATOM 0 HB THR A 27 -4.257 -10.786 -1.005 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.683 -9.262 0.896 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.514 -8.485 -1.493 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.601 -9.107 -2.757 1.00 0.00 H new ATOM 0 HG23 THR A 27 -5.212 -7.953 -1.548 1.00 0.00 H new ATOM 371 N GLY A 28 -5.802 -12.753 -0.844 1.00 0.00 N ATOM 372 CA GLY A 28 -5.935 -14.085 -0.285 1.00 0.00 C ATOM 373 C GLY A 28 -5.282 -14.211 1.077 1.00 0.00 C ATOM 374 O GLY A 28 -5.530 -15.171 1.806 1.00 0.00 O ATOM 0 H GLY A 28 -5.067 -12.653 -1.544 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.992 -14.337 -0.202 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -5.488 -14.808 -0.967 1.00 0.00 H new ATOM 378 N ASP A 29 -4.443 -13.239 1.420 1.00 0.00 N ATOM 379 CA ASP A 29 -3.751 -13.245 2.704 1.00 0.00 C ATOM 380 C ASP A 29 -4.499 -12.397 3.728 1.00 0.00 C ATOM 381 O ASP A 29 -3.902 -11.572 4.418 1.00 0.00 O ATOM 382 CB ASP A 29 -2.322 -12.726 2.539 1.00 0.00 C ATOM 383 CG ASP A 29 -1.369 -13.321 3.558 1.00 0.00 C ATOM 384 OD1 ASP A 29 -1.442 -14.545 3.793 1.00 0.00 O ATOM 385 OD2 ASP A 29 -0.551 -12.563 4.120 1.00 0.00 O ATOM 0 H ASP A 29 -4.226 -12.438 0.827 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.716 -14.273 3.066 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -1.968 -12.959 1.535 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -2.320 -11.640 2.634 1.00 0.00 H new ATOM 390 N GLU A 30 -5.808 -12.606 3.820 1.00 0.00 N ATOM 391 CA GLU A 30 -6.637 -11.859 4.758 1.00 0.00 C ATOM 392 C GLU A 30 -6.166 -10.411 4.866 1.00 0.00 C ATOM 393 O GLU A 30 -6.057 -9.863 5.963 1.00 0.00 O ATOM 394 CB GLU A 30 -6.607 -12.520 6.138 1.00 0.00 C ATOM 395 CG GLU A 30 -7.068 -13.968 6.128 1.00 0.00 C ATOM 396 CD GLU A 30 -7.470 -14.461 7.505 1.00 0.00 C ATOM 397 OE1 GLU A 30 -8.160 -13.712 8.227 1.00 0.00 O ATOM 398 OE2 GLU A 30 -7.093 -15.598 7.860 1.00 0.00 O ATOM 0 H GLU A 30 -6.317 -13.287 3.256 1.00 0.00 H new ATOM 0 HA GLU A 30 -7.660 -11.864 4.383 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.592 -12.473 6.532 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -7.240 -11.950 6.819 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -7.913 -14.072 5.448 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.267 -14.598 5.740 1.00 0.00 H new ATOM 405 N ARG A 31 -5.889 -9.798 3.720 1.00 0.00 N ATOM 406 CA ARG A 31 -5.429 -8.415 3.685 1.00 0.00 C ATOM 407 C ARG A 31 -6.182 -7.619 2.623 1.00 0.00 C ATOM 408 O ARG A 31 -6.715 -8.185 1.669 1.00 0.00 O ATOM 409 CB ARG A 31 -3.926 -8.363 3.406 1.00 0.00 C ATOM 410 CG ARG A 31 -3.071 -8.415 4.662 1.00 0.00 C ATOM 411 CD ARG A 31 -2.879 -7.032 5.263 1.00 0.00 C ATOM 412 NE ARG A 31 -2.313 -7.093 6.608 1.00 0.00 N ATOM 413 CZ ARG A 31 -2.998 -7.485 7.677 1.00 0.00 C ATOM 414 NH1 ARG A 31 -4.267 -7.849 7.558 1.00 0.00 N ATOM 415 NH2 ARG A 31 -2.412 -7.514 8.867 1.00 0.00 N ATOM 0 H ARG A 31 -5.975 -10.237 2.803 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.627 -7.967 4.659 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.656 -9.197 2.758 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.698 -7.448 2.859 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.540 -9.070 5.396 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.099 -8.848 4.424 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.223 -6.445 4.620 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.838 -6.515 5.296 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.338 -6.820 6.734 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.720 -7.829 6.644 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.791 -8.150 8.380 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -1.435 -7.235 8.961 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -2.938 -7.815 9.687 1.00 0.00 H new ATOM 429 N VAL A 32 -6.222 -6.301 2.797 1.00 0.00 N ATOM 430 CA VAL A 32 -6.908 -5.426 1.855 1.00 0.00 C ATOM 431 C VAL A 32 -6.103 -4.158 1.594 1.00 0.00 C ATOM 432 O VAL A 32 -5.545 -3.564 2.517 1.00 0.00 O ATOM 433 CB VAL A 32 -8.307 -5.036 2.367 1.00 0.00 C ATOM 434 CG1 VAL A 32 -8.212 -4.392 3.742 1.00 0.00 C ATOM 435 CG2 VAL A 32 -8.996 -4.106 1.381 1.00 0.00 C ATOM 0 H VAL A 32 -5.787 -5.817 3.582 1.00 0.00 H new ATOM 0 HA VAL A 32 -7.012 -5.984 0.925 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.907 -5.942 2.456 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.210 -4.123 4.088 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.763 -5.095 4.443 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -7.595 -3.495 3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.983 -3.841 1.760 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.400 -3.202 1.257 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -9.099 -4.608 0.419 1.00 0.00 H new ATOM 445 N PHE A 33 -6.047 -3.748 0.332 1.00 0.00 N ATOM 446 CA PHE A 33 -5.309 -2.550 -0.051 1.00 0.00 C ATOM 447 C PHE A 33 -6.189 -1.604 -0.862 1.00 0.00 C ATOM 448 O PHE A 33 -7.245 -1.995 -1.360 1.00 0.00 O ATOM 449 CB PHE A 33 -4.066 -2.927 -0.860 1.00 0.00 C ATOM 450 CG PHE A 33 -4.383 -3.583 -2.174 1.00 0.00 C ATOM 451 CD1 PHE A 33 -4.689 -4.933 -2.234 1.00 0.00 C ATOM 452 CD2 PHE A 33 -4.374 -2.849 -3.349 1.00 0.00 C ATOM 453 CE1 PHE A 33 -4.981 -5.539 -3.441 1.00 0.00 C ATOM 454 CE2 PHE A 33 -4.666 -3.450 -4.559 1.00 0.00 C ATOM 455 CZ PHE A 33 -4.968 -4.797 -4.605 1.00 0.00 C ATOM 0 H PHE A 33 -6.504 -4.228 -0.444 1.00 0.00 H new ATOM 0 HA PHE A 33 -5.000 -2.038 0.860 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -3.476 -2.029 -1.044 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -3.446 -3.600 -0.267 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -4.699 -5.519 -1.327 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -4.136 -1.796 -3.319 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -5.219 -6.592 -3.474 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -4.658 -2.867 -5.468 1.00 0.00 H new ATOM 0 HZ PHE A 33 -5.194 -5.269 -5.550 1.00 0.00 H new ATOM 465 N PHE A 34 -5.748 -0.357 -0.989 1.00 0.00 N ATOM 466 CA PHE A 34 -6.496 0.646 -1.738 1.00 0.00 C ATOM 467 C PHE A 34 -5.920 0.820 -3.140 1.00 0.00 C ATOM 468 O PHE A 34 -4.708 0.954 -3.313 1.00 0.00 O ATOM 469 CB PHE A 34 -6.477 1.985 -0.997 1.00 0.00 C ATOM 470 CG PHE A 34 -6.820 1.868 0.461 1.00 0.00 C ATOM 471 CD1 PHE A 34 -5.856 1.502 1.385 1.00 0.00 C ATOM 472 CD2 PHE A 34 -8.106 2.126 0.906 1.00 0.00 C ATOM 473 CE1 PHE A 34 -6.169 1.393 2.727 1.00 0.00 C ATOM 474 CE2 PHE A 34 -8.425 2.020 2.247 1.00 0.00 C ATOM 475 CZ PHE A 34 -7.455 1.654 3.159 1.00 0.00 C ATOM 0 H PHE A 34 -4.876 -0.017 -0.583 1.00 0.00 H new ATOM 0 HA PHE A 34 -7.526 0.302 -1.828 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -5.487 2.431 -1.095 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -7.182 2.666 -1.474 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -4.848 1.299 1.054 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -8.868 2.413 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.409 1.104 3.437 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -9.432 2.223 2.581 1.00 0.00 H new ATOM 0 HZ PHE A 34 -7.701 1.572 4.207 1.00 0.00 H new ATOM 485 N TYR A 35 -6.797 0.815 -4.138 1.00 0.00 N ATOM 486 CA TYR A 35 -6.377 0.969 -5.525 1.00 0.00 C ATOM 487 C TYR A 35 -7.061 2.169 -6.172 1.00 0.00 C ATOM 488 O TYR A 35 -8.151 2.569 -5.766 1.00 0.00 O ATOM 489 CB TYR A 35 -6.692 -0.300 -6.319 1.00 0.00 C ATOM 490 CG TYR A 35 -6.578 -0.122 -7.816 1.00 0.00 C ATOM 491 CD1 TYR A 35 -5.366 0.218 -8.405 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.682 -0.293 -8.642 1.00 0.00 C ATOM 493 CE1 TYR A 35 -5.257 0.383 -9.772 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.582 -0.132 -10.011 1.00 0.00 C ATOM 495 CZ TYR A 35 -6.368 0.206 -10.571 1.00 0.00 C ATOM 496 OH TYR A 35 -6.264 0.369 -11.933 1.00 0.00 O ATOM 0 H TYR A 35 -7.803 0.706 -4.012 1.00 0.00 H new ATOM 0 HA TYR A 35 -5.300 1.139 -5.535 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.015 -1.093 -6.003 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -7.703 -0.629 -6.077 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -4.494 0.356 -7.783 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.635 -0.556 -8.207 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -4.308 0.649 -10.213 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.450 -0.270 -10.639 1.00 0.00 H new ATOM 0 HH TYR A 35 -7.136 0.207 -12.349 1.00 0.00 H new ATOM 506 N ASN A 36 -6.411 2.740 -7.181 1.00 0.00 N ATOM 507 CA ASN A 36 -6.955 3.895 -7.886 1.00 0.00 C ATOM 508 C ASN A 36 -6.882 3.695 -9.396 1.00 0.00 C ATOM 509 O ASN A 36 -5.850 3.921 -10.028 1.00 0.00 O ATOM 510 CB ASN A 36 -6.196 5.163 -7.491 1.00 0.00 C ATOM 511 CG ASN A 36 -6.892 6.425 -7.964 1.00 0.00 C ATOM 512 OD1 ASN A 36 -7.220 6.560 -9.143 1.00 0.00 O ATOM 513 ND2 ASN A 36 -7.120 7.355 -7.045 1.00 0.00 N ATOM 0 H ASN A 36 -5.507 2.422 -7.529 1.00 0.00 H new ATOM 0 HA ASN A 36 -8.002 4.003 -7.602 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.088 5.196 -6.407 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -5.191 5.127 -7.911 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -7.585 8.225 -7.304 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.830 7.200 -6.079 1.00 0.00 H new ATOM 520 N PRO A 37 -8.003 3.261 -9.991 1.00 0.00 N ATOM 521 CA PRO A 37 -8.093 3.022 -11.434 1.00 0.00 C ATOM 522 C PRO A 37 -8.050 4.316 -12.240 1.00 0.00 C ATOM 523 O PRO A 37 -8.069 4.295 -13.471 1.00 0.00 O ATOM 524 CB PRO A 37 -9.451 2.336 -11.597 1.00 0.00 C ATOM 525 CG PRO A 37 -10.250 2.795 -10.426 1.00 0.00 C ATOM 526 CD PRO A 37 -9.271 2.970 -9.299 1.00 0.00 C ATOM 0 HA PRO A 37 -7.255 2.430 -11.801 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -9.927 2.618 -12.536 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -9.348 1.251 -11.605 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -10.763 3.731 -10.646 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -11.017 2.065 -10.167 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -9.563 3.784 -8.636 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -9.198 2.071 -8.687 1.00 0.00 H new ATOM 534 N THR A 38 -7.992 5.443 -11.537 1.00 0.00 N ATOM 535 CA THR A 38 -7.947 6.747 -12.187 1.00 0.00 C ATOM 536 C THR A 38 -6.519 7.274 -12.266 1.00 0.00 C ATOM 537 O THR A 38 -6.149 7.957 -13.221 1.00 0.00 O ATOM 538 CB THR A 38 -8.821 7.775 -11.444 1.00 0.00 C ATOM 539 OG1 THR A 38 -10.174 7.310 -11.375 1.00 0.00 O ATOM 540 CG2 THR A 38 -8.779 9.126 -12.142 1.00 0.00 C ATOM 0 H THR A 38 -7.975 5.479 -10.518 1.00 0.00 H new ATOM 0 HA THR A 38 -8.337 6.611 -13.196 1.00 0.00 H new ATOM 0 HB THR A 38 -8.426 7.892 -10.435 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.722 7.969 -10.900 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.404 9.836 -11.599 1.00 0.00 H new ATOM 0 HG22 THR A 38 -7.752 9.491 -12.167 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.151 9.021 -13.161 1.00 0.00 H new ATOM 548 N THR A 39 -5.717 6.951 -11.255 1.00 0.00 N ATOM 549 CA THR A 39 -4.329 7.392 -11.210 1.00 0.00 C ATOM 550 C THR A 39 -3.376 6.203 -11.153 1.00 0.00 C ATOM 551 O THR A 39 -2.201 6.353 -10.820 1.00 0.00 O ATOM 552 CB THR A 39 -4.068 8.303 -9.996 1.00 0.00 C ATOM 553 OG1 THR A 39 -4.311 7.583 -8.782 1.00 0.00 O ATOM 554 CG2 THR A 39 -4.956 9.537 -10.045 1.00 0.00 C ATOM 0 H THR A 39 -6.006 6.385 -10.457 1.00 0.00 H new ATOM 0 HA THR A 39 -4.147 7.957 -12.124 1.00 0.00 H new ATOM 0 HB THR A 39 -3.026 8.622 -10.027 1.00 0.00 H new ATOM 0 HG1 THR A 39 -4.142 8.169 -8.015 1.00 0.00 H new ATOM 0 HG21 THR A 39 -4.754 10.165 -9.178 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.749 10.098 -10.956 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.003 9.233 -10.037 1.00 0.00 H new ATOM 562 N ARG A 40 -3.891 5.022 -11.479 1.00 0.00 N ATOM 563 CA ARG A 40 -3.085 3.807 -11.464 1.00 0.00 C ATOM 564 C ARG A 40 -2.173 3.775 -10.241 1.00 0.00 C ATOM 565 O ARG A 40 -1.017 3.357 -10.326 1.00 0.00 O ATOM 566 CB ARG A 40 -2.248 3.709 -12.741 1.00 0.00 C ATOM 567 CG ARG A 40 -3.055 3.897 -14.015 1.00 0.00 C ATOM 568 CD ARG A 40 -2.235 3.560 -15.250 1.00 0.00 C ATOM 569 NE ARG A 40 -1.493 4.715 -15.747 1.00 0.00 N ATOM 570 CZ ARG A 40 -0.320 5.102 -15.256 1.00 0.00 C ATOM 571 NH1 ARG A 40 0.241 4.429 -14.261 1.00 0.00 N ATOM 572 NH2 ARG A 40 0.293 6.165 -15.762 1.00 0.00 N ATOM 0 H ARG A 40 -4.862 4.881 -11.757 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.761 2.953 -11.414 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.459 4.460 -12.707 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -1.759 2.735 -12.771 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -3.942 3.264 -13.982 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.402 4.928 -14.078 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -1.538 2.756 -15.014 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -2.896 3.189 -16.034 1.00 0.00 H new ATOM 0 HE ARG A 40 -1.897 5.254 -16.513 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -0.228 3.612 -13.870 1.00 0.00 H new ATOM 0 HH12 ARG A 40 1.141 4.729 -13.886 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.136 6.685 -16.528 1.00 0.00 H new ATOM 0 HH22 ARG A 40 1.193 6.462 -15.385 1.00 0.00 H new ATOM 586 N LEU A 41 -2.700 4.218 -9.105 1.00 0.00 N ATOM 587 CA LEU A 41 -1.933 4.240 -7.864 1.00 0.00 C ATOM 588 C LEU A 41 -2.444 3.184 -6.890 1.00 0.00 C ATOM 589 O LEU A 41 -3.641 3.107 -6.613 1.00 0.00 O ATOM 590 CB LEU A 41 -2.010 5.625 -7.219 1.00 0.00 C ATOM 591 CG LEU A 41 -0.870 5.986 -6.266 1.00 0.00 C ATOM 592 CD1 LEU A 41 -0.816 5.007 -5.104 1.00 0.00 C ATOM 593 CD2 LEU A 41 0.458 6.010 -7.008 1.00 0.00 C ATOM 0 H LEU A 41 -3.655 4.567 -9.017 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.894 4.014 -8.103 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.044 6.372 -8.012 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.950 5.698 -6.673 1.00 0.00 H new ATOM 0 HG LEU A 41 -1.058 6.983 -5.866 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.001 5.280 -4.436 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.758 5.040 -4.557 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -0.652 3.999 -5.485 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.258 6.269 -6.314 1.00 0.00 H new ATOM 0 HD22 LEU A 41 0.653 5.027 -7.437 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.416 6.752 -7.806 1.00 0.00 H new ATOM 605 N SER A 42 -1.528 2.372 -6.371 1.00 0.00 N ATOM 606 CA SER A 42 -1.885 1.319 -5.428 1.00 0.00 C ATOM 607 C SER A 42 -0.978 1.356 -4.202 1.00 0.00 C ATOM 608 O SER A 42 0.246 1.326 -4.322 1.00 0.00 O ATOM 609 CB SER A 42 -1.794 -0.051 -6.103 1.00 0.00 C ATOM 610 OG SER A 42 -0.486 -0.294 -6.590 1.00 0.00 O ATOM 0 H SER A 42 -0.533 2.424 -6.588 1.00 0.00 H new ATOM 0 HA SER A 42 -2.912 1.489 -5.103 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.071 -0.829 -5.392 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.507 -0.103 -6.926 1.00 0.00 H new ATOM 0 HG SER A 42 0.154 0.266 -6.103 1.00 0.00 H new ATOM 616 N MET A 43 -1.589 1.422 -3.024 1.00 0.00 N ATOM 617 CA MET A 43 -0.836 1.462 -1.775 1.00 0.00 C ATOM 618 C MET A 43 -1.296 0.358 -0.828 1.00 0.00 C ATOM 619 O MET A 43 -2.434 -0.105 -0.906 1.00 0.00 O ATOM 620 CB MET A 43 -0.996 2.827 -1.102 1.00 0.00 C ATOM 621 CG MET A 43 -1.016 3.989 -2.082 1.00 0.00 C ATOM 622 SD MET A 43 -0.496 5.542 -1.329 1.00 0.00 S ATOM 623 CE MET A 43 -1.087 5.320 0.347 1.00 0.00 C ATOM 0 H MET A 43 -2.602 1.449 -2.908 1.00 0.00 H new ATOM 0 HA MET A 43 0.217 1.301 -2.008 1.00 0.00 H new ATOM 0 HB2 MET A 43 -1.921 2.833 -0.526 1.00 0.00 H new ATOM 0 HB3 MET A 43 -0.179 2.972 -0.395 1.00 0.00 H new ATOM 0 HG2 MET A 43 -0.362 3.761 -2.923 1.00 0.00 H new ATOM 0 HG3 MET A 43 -2.023 4.104 -2.483 1.00 0.00 H new ATOM 0 HE1 MET A 43 -1.068 6.277 0.869 1.00 0.00 H new ATOM 0 HE2 MET A 43 -2.108 4.938 0.325 1.00 0.00 H new ATOM 0 HE3 MET A 43 -0.445 4.610 0.868 1.00 0.00 H new ATOM 633 N TRP A 44 -0.405 -0.058 0.065 1.00 0.00 N ATOM 634 CA TRP A 44 -0.721 -1.108 1.027 1.00 0.00 C ATOM 635 C TRP A 44 -1.347 -0.521 2.287 1.00 0.00 C ATOM 636 O TRP A 44 -1.876 -1.251 3.126 1.00 0.00 O ATOM 637 CB TRP A 44 0.542 -1.893 1.388 1.00 0.00 C ATOM 638 CG TRP A 44 0.828 -3.023 0.446 1.00 0.00 C ATOM 639 CD1 TRP A 44 1.806 -3.068 -0.507 1.00 0.00 C ATOM 640 CD2 TRP A 44 0.129 -4.269 0.364 1.00 0.00 C ATOM 641 NE1 TRP A 44 1.757 -4.267 -1.175 1.00 0.00 N ATOM 642 CE2 TRP A 44 0.737 -5.022 -0.659 1.00 0.00 C ATOM 643 CE3 TRP A 44 -0.951 -4.824 1.057 1.00 0.00 C ATOM 644 CZ2 TRP A 44 0.300 -6.298 -1.005 1.00 0.00 C ATOM 645 CZ3 TRP A 44 -1.384 -6.090 0.713 1.00 0.00 C ATOM 646 CH2 TRP A 44 -0.759 -6.816 -0.310 1.00 0.00 C ATOM 0 H TRP A 44 0.541 0.315 0.143 1.00 0.00 H new ATOM 0 HA TRP A 44 -1.442 -1.784 0.567 1.00 0.00 H new ATOM 0 HB2 TRP A 44 1.394 -1.213 1.397 1.00 0.00 H new ATOM 0 HB3 TRP A 44 0.439 -2.289 2.398 1.00 0.00 H new ATOM 0 HD1 TRP A 44 2.514 -2.277 -0.706 1.00 0.00 H new ATOM 0 HE1 TRP A 44 2.379 -4.549 -1.932 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -1.438 -4.273 1.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 0.780 -6.859 -1.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -2.218 -6.528 1.241 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -1.120 -7.804 -0.555 1.00 0.00 H new ATOM 657 N ASP A 45 -1.285 0.799 2.413 1.00 0.00 N ATOM 658 CA ASP A 45 -1.848 1.484 3.571 1.00 0.00 C ATOM 659 C ASP A 45 -2.935 2.466 3.147 1.00 0.00 C ATOM 660 O ASP A 45 -3.157 2.685 1.956 1.00 0.00 O ATOM 661 CB ASP A 45 -0.749 2.221 4.339 1.00 0.00 C ATOM 662 CG ASP A 45 0.089 1.287 5.190 1.00 0.00 C ATOM 663 OD1 ASP A 45 0.621 0.301 4.639 1.00 0.00 O ATOM 664 OD2 ASP A 45 0.211 1.541 6.407 1.00 0.00 O ATOM 0 H ASP A 45 -0.851 1.417 1.728 1.00 0.00 H new ATOM 0 HA ASP A 45 -2.296 0.734 4.223 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -0.103 2.742 3.632 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -1.202 2.980 4.976 1.00 0.00 H new ATOM 669 N ARG A 46 -3.611 3.054 4.128 1.00 0.00 N ATOM 670 CA ARG A 46 -4.676 4.011 3.856 1.00 0.00 C ATOM 671 C ARG A 46 -4.105 5.402 3.595 1.00 0.00 C ATOM 672 O ARG A 46 -3.578 6.062 4.492 1.00 0.00 O ATOM 673 CB ARG A 46 -5.656 4.063 5.029 1.00 0.00 C ATOM 674 CG ARG A 46 -7.044 4.547 4.643 1.00 0.00 C ATOM 675 CD ARG A 46 -7.161 6.058 4.765 1.00 0.00 C ATOM 676 NE ARG A 46 -8.521 6.477 5.094 1.00 0.00 N ATOM 677 CZ ARG A 46 -9.103 6.232 6.262 1.00 0.00 C ATOM 678 NH1 ARG A 46 -8.447 5.574 7.208 1.00 0.00 N ATOM 679 NH2 ARG A 46 -10.344 6.646 6.487 1.00 0.00 N ATOM 0 H ARG A 46 -3.440 2.884 5.119 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.206 3.681 2.962 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.736 3.069 5.468 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.253 4.720 5.799 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -7.264 4.245 3.619 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -7.787 4.071 5.282 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.476 6.414 5.535 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.856 6.522 3.827 1.00 0.00 H new ATOM 0 HE ARG A 46 -9.053 6.986 4.388 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -7.493 5.255 7.039 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.896 5.387 8.104 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -10.852 7.153 5.762 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -10.790 6.457 7.385 1.00 0.00 H new ATOM 693 N PRO A 47 -4.209 5.859 2.339 1.00 0.00 N ATOM 694 CA PRO A 47 -3.709 7.175 1.931 1.00 0.00 C ATOM 695 C PRO A 47 -4.532 8.316 2.519 1.00 0.00 C ATOM 696 O PRO A 47 -5.671 8.119 2.940 1.00 0.00 O ATOM 697 CB PRO A 47 -3.843 7.149 0.406 1.00 0.00 C ATOM 698 CG PRO A 47 -4.932 6.167 0.139 1.00 0.00 C ATOM 699 CD PRO A 47 -4.825 5.127 1.220 1.00 0.00 C ATOM 0 HA PRO A 47 -2.691 7.350 2.280 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -4.093 8.135 0.014 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.910 6.845 -0.068 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.908 6.652 0.159 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.819 5.718 -0.848 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.802 4.727 1.491 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.211 4.283 0.906 1.00 0.00 H new ATOM 707 N ASP A 48 -3.948 9.509 2.543 1.00 0.00 N ATOM 708 CA ASP A 48 -4.628 10.683 3.078 1.00 0.00 C ATOM 709 C ASP A 48 -5.922 10.955 2.317 1.00 0.00 C ATOM 710 O ASP A 48 -6.972 11.182 2.919 1.00 0.00 O ATOM 711 CB ASP A 48 -3.713 11.906 3.006 1.00 0.00 C ATOM 712 CG ASP A 48 -2.805 11.880 1.793 1.00 0.00 C ATOM 713 OD1 ASP A 48 -3.329 11.808 0.662 1.00 0.00 O ATOM 714 OD2 ASP A 48 -1.570 11.929 1.974 1.00 0.00 O ATOM 0 H ASP A 48 -3.005 9.689 2.198 1.00 0.00 H new ATOM 0 HA ASP A 48 -4.875 10.485 4.121 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.321 12.810 2.981 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -3.106 11.955 3.910 1.00 0.00 H new ATOM 719 N ASP A 49 -5.839 10.931 0.992 1.00 0.00 N ATOM 720 CA ASP A 49 -7.003 11.175 0.148 1.00 0.00 C ATOM 721 C ASP A 49 -8.253 10.542 0.751 1.00 0.00 C ATOM 722 O ASP A 49 -9.368 11.020 0.537 1.00 0.00 O ATOM 723 CB ASP A 49 -6.765 10.623 -1.259 1.00 0.00 C ATOM 724 CG ASP A 49 -5.952 11.568 -2.121 1.00 0.00 C ATOM 725 OD1 ASP A 49 -6.142 12.796 -1.999 1.00 0.00 O ATOM 726 OD2 ASP A 49 -5.124 11.079 -2.918 1.00 0.00 O ATOM 0 H ASP A 49 -4.978 10.745 0.479 1.00 0.00 H new ATOM 0 HA ASP A 49 -7.156 12.252 0.086 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.249 9.666 -1.188 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.725 10.433 -1.739 1.00 0.00 H new ATOM 731 N LEU A 50 -8.061 9.465 1.504 1.00 0.00 N ATOM 732 CA LEU A 50 -9.173 8.766 2.138 1.00 0.00 C ATOM 733 C LEU A 50 -9.264 9.117 3.620 1.00 0.00 C ATOM 734 O LEU A 50 -10.350 9.130 4.199 1.00 0.00 O ATOM 735 CB LEU A 50 -9.013 7.254 1.970 1.00 0.00 C ATOM 736 CG LEU A 50 -9.264 6.705 0.565 1.00 0.00 C ATOM 737 CD1 LEU A 50 -9.084 5.195 0.542 1.00 0.00 C ATOM 738 CD2 LEU A 50 -10.658 7.085 0.085 1.00 0.00 C ATOM 0 H LEU A 50 -7.145 9.056 1.691 1.00 0.00 H new ATOM 0 HA LEU A 50 -10.095 9.085 1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -8.002 6.980 2.270 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -9.696 6.758 2.660 1.00 0.00 H new ATOM 0 HG LEU A 50 -8.534 7.148 -0.113 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -9.267 4.822 -0.466 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -8.066 4.945 0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -9.790 4.734 1.233 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -10.819 6.686 -0.916 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -11.402 6.671 0.765 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -10.752 8.171 0.062 1.00 0.00 H new ATOM 750 N ILE A 51 -8.117 9.403 4.226 1.00 0.00 N ATOM 751 CA ILE A 51 -8.068 9.758 5.639 1.00 0.00 C ATOM 752 C ILE A 51 -9.127 10.800 5.981 1.00 0.00 C ATOM 753 O ILE A 51 -9.097 11.921 5.475 1.00 0.00 O ATOM 754 CB ILE A 51 -6.682 10.302 6.035 1.00 0.00 C ATOM 755 CG1 ILE A 51 -5.649 9.173 6.038 1.00 0.00 C ATOM 756 CG2 ILE A 51 -6.747 10.972 7.399 1.00 0.00 C ATOM 757 CD1 ILE A 51 -4.256 9.630 6.413 1.00 0.00 C ATOM 0 H ILE A 51 -7.209 9.396 3.761 1.00 0.00 H new ATOM 0 HA ILE A 51 -8.265 8.845 6.201 1.00 0.00 H new ATOM 0 HB ILE A 51 -6.376 11.047 5.300 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -5.969 8.400 6.736 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -5.619 8.716 5.049 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -5.760 11.351 7.665 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -7.457 11.799 7.365 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -7.071 10.247 8.146 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -3.576 8.778 6.395 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -3.915 10.381 5.701 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -4.271 10.060 7.414 1.00 0.00 H new ATOM 769 N GLY A 52 -10.064 10.422 6.846 1.00 0.00 N ATOM 770 CA GLY A 52 -11.119 11.336 7.243 1.00 0.00 C ATOM 771 C GLY A 52 -12.498 10.824 6.875 1.00 0.00 C ATOM 772 O GLY A 52 -13.478 11.114 7.560 1.00 0.00 O ATOM 0 H GLY A 52 -10.111 9.499 7.279 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -11.070 11.497 8.320 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -10.955 12.303 6.768 1.00 0.00 H new ATOM 776 N ARG A 53 -12.574 10.062 5.789 1.00 0.00 N ATOM 777 CA ARG A 53 -13.843 9.511 5.329 1.00 0.00 C ATOM 778 C ARG A 53 -14.164 8.207 6.054 1.00 0.00 C ATOM 779 O ARG A 53 -13.299 7.349 6.220 1.00 0.00 O ATOM 780 CB ARG A 53 -13.802 9.271 3.819 1.00 0.00 C ATOM 781 CG ARG A 53 -13.566 10.535 3.008 1.00 0.00 C ATOM 782 CD ARG A 53 -13.893 10.322 1.538 1.00 0.00 C ATOM 783 NE ARG A 53 -14.189 11.579 0.855 1.00 0.00 N ATOM 784 CZ ARG A 53 -15.324 12.251 1.013 1.00 0.00 C ATOM 785 NH1 ARG A 53 -16.264 11.789 1.826 1.00 0.00 N ATOM 786 NH2 ARG A 53 -15.520 13.388 0.358 1.00 0.00 N ATOM 0 H ARG A 53 -11.772 9.812 5.211 1.00 0.00 H new ATOM 0 HA ARG A 53 -14.627 10.234 5.554 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -13.013 8.553 3.595 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -14.743 8.819 3.506 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -14.180 11.343 3.405 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -12.526 10.845 3.109 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.052 9.832 1.047 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -14.748 9.652 1.450 1.00 0.00 H new ATOM 0 HE ARG A 53 -13.486 11.961 0.223 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -16.117 10.916 2.332 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -17.135 12.307 1.946 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -14.799 13.747 -0.268 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -16.392 13.903 0.480 1.00 0.00 H new ATOM 800 N ALA A 54 -15.414 8.067 6.483 1.00 0.00 N ATOM 801 CA ALA A 54 -15.850 6.868 7.188 1.00 0.00 C ATOM 802 C ALA A 54 -16.223 5.761 6.209 1.00 0.00 C ATOM 803 O ALA A 54 -16.003 4.580 6.479 1.00 0.00 O ATOM 804 CB ALA A 54 -17.027 7.189 8.097 1.00 0.00 C ATOM 0 H ALA A 54 -16.143 8.769 6.355 1.00 0.00 H new ATOM 0 HA ALA A 54 -15.019 6.513 7.798 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -17.342 6.285 8.617 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -16.729 7.942 8.827 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -17.855 7.571 7.499 1.00 0.00 H new ATOM 810 N ASP A 55 -16.789 6.149 5.071 1.00 0.00 N ATOM 811 CA ASP A 55 -17.192 5.188 4.051 1.00 0.00 C ATOM 812 C ASP A 55 -16.073 4.189 3.772 1.00 0.00 C ATOM 813 O ASP A 55 -16.281 2.977 3.829 1.00 0.00 O ATOM 814 CB ASP A 55 -17.578 5.913 2.761 1.00 0.00 C ATOM 815 CG ASP A 55 -18.302 7.219 3.025 1.00 0.00 C ATOM 816 OD1 ASP A 55 -18.975 7.323 4.071 1.00 0.00 O ATOM 817 OD2 ASP A 55 -18.196 8.137 2.185 1.00 0.00 O ATOM 0 H ASP A 55 -16.979 7.122 4.832 1.00 0.00 H new ATOM 0 HA ASP A 55 -18.058 4.641 4.425 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -16.680 6.111 2.176 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -18.214 5.264 2.159 1.00 0.00 H new ATOM 822 N VAL A 56 -14.886 4.706 3.471 1.00 0.00 N ATOM 823 CA VAL A 56 -13.734 3.860 3.184 1.00 0.00 C ATOM 824 C VAL A 56 -13.574 2.773 4.240 1.00 0.00 C ATOM 825 O VAL A 56 -13.183 1.647 3.932 1.00 0.00 O ATOM 826 CB VAL A 56 -12.436 4.686 3.111 1.00 0.00 C ATOM 827 CG1 VAL A 56 -12.271 5.533 4.363 1.00 0.00 C ATOM 828 CG2 VAL A 56 -11.235 3.773 2.913 1.00 0.00 C ATOM 0 H VAL A 56 -14.697 5.707 3.420 1.00 0.00 H new ATOM 0 HA VAL A 56 -13.915 3.396 2.215 1.00 0.00 H new ATOM 0 HB VAL A 56 -12.500 5.356 2.254 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.349 6.109 4.293 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -13.118 6.213 4.456 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -12.228 4.884 5.238 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.326 4.373 2.864 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -11.165 3.077 3.749 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -11.352 3.214 1.984 1.00 0.00 H new ATOM 838 N ASP A 57 -13.878 3.118 5.486 1.00 0.00 N ATOM 839 CA ASP A 57 -13.770 2.170 6.590 1.00 0.00 C ATOM 840 C ASP A 57 -14.856 1.103 6.499 1.00 0.00 C ATOM 841 O ASP A 57 -14.564 -0.089 6.395 1.00 0.00 O ATOM 842 CB ASP A 57 -13.867 2.902 7.930 1.00 0.00 C ATOM 843 CG ASP A 57 -13.151 2.166 9.045 1.00 0.00 C ATOM 844 OD1 ASP A 57 -11.938 1.905 8.899 1.00 0.00 O ATOM 845 OD2 ASP A 57 -13.803 1.849 10.062 1.00 0.00 O ATOM 0 H ASP A 57 -14.201 4.047 5.757 1.00 0.00 H new ATOM 0 HA ASP A 57 -12.799 1.680 6.522 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -13.443 3.901 7.827 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -14.916 3.028 8.197 1.00 0.00 H new ATOM 850 N LYS A 58 -16.111 1.538 6.540 1.00 0.00 N ATOM 851 CA LYS A 58 -17.242 0.621 6.462 1.00 0.00 C ATOM 852 C LYS A 58 -16.947 -0.526 5.500 1.00 0.00 C ATOM 853 O LYS A 58 -17.076 -1.697 5.859 1.00 0.00 O ATOM 854 CB LYS A 58 -18.499 1.368 6.011 1.00 0.00 C ATOM 855 CG LYS A 58 -19.677 0.454 5.719 1.00 0.00 C ATOM 856 CD LYS A 58 -20.878 1.236 5.216 1.00 0.00 C ATOM 857 CE LYS A 58 -22.030 0.313 4.846 1.00 0.00 C ATOM 858 NZ LYS A 58 -23.242 1.075 4.437 1.00 0.00 N ATOM 0 H LYS A 58 -16.370 2.521 6.627 1.00 0.00 H new ATOM 0 HA LYS A 58 -17.410 0.205 7.455 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -18.786 2.080 6.785 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -18.267 1.945 5.116 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -19.387 -0.288 4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -19.949 -0.091 6.623 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -21.205 1.937 5.984 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -20.590 1.827 4.346 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -21.722 -0.344 4.032 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -22.272 -0.325 5.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -24.004 0.411 4.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -23.551 1.683 5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -23.019 1.665 3.610 1.00 0.00 H new ATOM 872 N ILE A 59 -16.549 -0.182 4.280 1.00 0.00 N ATOM 873 CA ILE A 59 -16.234 -1.184 3.269 1.00 0.00 C ATOM 874 C ILE A 59 -15.260 -2.224 3.812 1.00 0.00 C ATOM 875 O ILE A 59 -15.585 -3.410 3.894 1.00 0.00 O ATOM 876 CB ILE A 59 -15.629 -0.540 2.008 1.00 0.00 C ATOM 877 CG1 ILE A 59 -16.595 0.493 1.423 1.00 0.00 C ATOM 878 CG2 ILE A 59 -15.297 -1.607 0.976 1.00 0.00 C ATOM 879 CD1 ILE A 59 -15.938 1.457 0.460 1.00 0.00 C ATOM 0 H ILE A 59 -16.437 0.783 3.968 1.00 0.00 H new ATOM 0 HA ILE A 59 -17.172 -1.671 3.004 1.00 0.00 H new ATOM 0 HB ILE A 59 -14.706 -0.031 2.285 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -17.403 -0.027 0.909 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -17.047 1.058 2.238 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -14.870 -1.136 0.090 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -14.577 -2.309 1.397 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -16.206 -2.142 0.700 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -16.682 2.160 0.085 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -15.148 2.004 0.975 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -15.510 0.902 -0.375 1.00 0.00 H new ATOM 891 N ILE A 60 -14.067 -1.773 4.183 1.00 0.00 N ATOM 892 CA ILE A 60 -13.047 -2.665 4.721 1.00 0.00 C ATOM 893 C ILE A 60 -13.596 -3.495 5.876 1.00 0.00 C ATOM 894 O ILE A 60 -13.274 -4.675 6.012 1.00 0.00 O ATOM 895 CB ILE A 60 -11.814 -1.881 5.207 1.00 0.00 C ATOM 896 CG1 ILE A 60 -11.127 -1.185 4.030 1.00 0.00 C ATOM 897 CG2 ILE A 60 -10.842 -2.811 5.920 1.00 0.00 C ATOM 898 CD1 ILE A 60 -10.184 -0.079 4.449 1.00 0.00 C ATOM 0 H ILE A 60 -13.783 -0.795 4.121 1.00 0.00 H new ATOM 0 HA ILE A 60 -12.749 -3.329 3.910 1.00 0.00 H new ATOM 0 HB ILE A 60 -12.142 -1.119 5.913 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -10.572 -1.926 3.454 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -11.888 -0.771 3.368 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -9.976 -2.242 6.258 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -11.336 -3.264 6.779 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -10.517 -3.593 5.234 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -9.733 0.369 3.564 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -10.737 0.682 4.999 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -9.401 -0.490 5.086 1.00 0.00 H new ATOM 910 N GLN A 61 -14.428 -2.871 6.703 1.00 0.00 N ATOM 911 CA GLN A 61 -15.023 -3.553 7.846 1.00 0.00 C ATOM 912 C GLN A 61 -15.910 -4.707 7.390 1.00 0.00 C ATOM 913 O GLN A 61 -15.709 -5.852 7.792 1.00 0.00 O ATOM 914 CB GLN A 61 -15.838 -2.568 8.687 1.00 0.00 C ATOM 915 CG GLN A 61 -15.007 -1.443 9.282 1.00 0.00 C ATOM 916 CD GLN A 61 -15.607 -0.885 10.557 1.00 0.00 C ATOM 917 OE1 GLN A 61 -16.703 -0.323 10.547 1.00 0.00 O ATOM 918 NE2 GLN A 61 -14.891 -1.039 11.665 1.00 0.00 N ATOM 0 H GLN A 61 -14.705 -1.895 6.603 1.00 0.00 H new ATOM 0 HA GLN A 61 -14.216 -3.959 8.456 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -16.625 -2.138 8.067 1.00 0.00 H new ATOM 0 HB3 GLN A 61 -16.329 -3.112 9.494 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -14.001 -1.809 9.488 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -14.910 -0.642 8.550 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -13.988 -1.511 11.627 1.00 0.00 H new ATOM 0 HE22 GLN A 61 -15.244 -0.685 12.554 1.00 0.00 H new ATOM 927 N GLU A 62 -16.891 -4.395 6.549 1.00 0.00 N ATOM 928 CA GLU A 62 -17.809 -5.407 6.040 1.00 0.00 C ATOM 929 C GLU A 62 -17.520 -5.716 4.574 1.00 0.00 C ATOM 930 O GLU A 62 -18.108 -5.132 3.663 1.00 0.00 O ATOM 931 CB GLU A 62 -19.258 -4.939 6.198 1.00 0.00 C ATOM 932 CG GLU A 62 -20.268 -5.849 5.520 1.00 0.00 C ATOM 933 CD GLU A 62 -21.697 -5.529 5.914 1.00 0.00 C ATOM 934 OE1 GLU A 62 -22.305 -4.646 5.274 1.00 0.00 O ATOM 935 OE2 GLU A 62 -22.207 -6.161 6.863 1.00 0.00 O ATOM 0 H GLU A 62 -17.070 -3.451 6.206 1.00 0.00 H new ATOM 0 HA GLU A 62 -17.663 -6.318 6.621 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -19.496 -4.873 7.260 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -19.353 -3.934 5.787 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -20.164 -5.759 4.439 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -20.048 -6.885 5.776 1.00 0.00 H new ATOM 942 N PRO A 63 -16.592 -6.655 4.339 1.00 0.00 N ATOM 943 CA PRO A 63 -16.203 -7.063 2.986 1.00 0.00 C ATOM 944 C PRO A 63 -17.307 -7.837 2.274 1.00 0.00 C ATOM 945 O PRO A 63 -18.014 -8.649 2.872 1.00 0.00 O ATOM 946 CB PRO A 63 -14.987 -7.962 3.222 1.00 0.00 C ATOM 947 CG PRO A 63 -15.166 -8.486 4.605 1.00 0.00 C ATOM 948 CD PRO A 63 -15.851 -7.392 5.377 1.00 0.00 C ATOM 0 HA PRO A 63 -15.998 -6.205 2.345 1.00 0.00 H new ATOM 0 HB2 PRO A 63 -14.946 -8.772 2.494 1.00 0.00 H new ATOM 0 HB3 PRO A 63 -14.057 -7.402 3.128 1.00 0.00 H new ATOM 0 HG2 PRO A 63 -15.766 -9.396 4.603 1.00 0.00 H new ATOM 0 HG3 PRO A 63 -14.205 -8.738 5.054 1.00 0.00 H new ATOM 0 HD2 PRO A 63 -16.519 -7.795 6.138 1.00 0.00 H new ATOM 0 HD3 PRO A 63 -15.133 -6.752 5.890 1.00 0.00 H new ATOM 956 N PRO A 64 -17.461 -7.582 0.966 1.00 0.00 N ATOM 957 CA PRO A 64 -18.477 -8.246 0.144 1.00 0.00 C ATOM 958 C PRO A 64 -18.168 -9.722 -0.080 1.00 0.00 C ATOM 959 O PRO A 64 -19.009 -10.587 0.165 1.00 0.00 O ATOM 960 CB PRO A 64 -18.419 -7.480 -1.180 1.00 0.00 C ATOM 961 CG PRO A 64 -17.038 -6.924 -1.234 1.00 0.00 C ATOM 962 CD PRO A 64 -16.654 -6.626 0.189 1.00 0.00 C ATOM 0 HA PRO A 64 -19.458 -8.230 0.618 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -18.615 -8.138 -2.027 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -19.167 -6.688 -1.212 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -16.347 -7.638 -1.683 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -17.005 -6.021 -1.844 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -15.587 -6.771 0.356 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -16.881 -5.595 0.459 1.00 0.00 H new ATOM 970 N HIS A 65 -16.956 -10.004 -0.547 1.00 0.00 N ATOM 971 CA HIS A 65 -16.535 -11.377 -0.803 1.00 0.00 C ATOM 972 C HIS A 65 -16.841 -12.271 0.394 1.00 0.00 C ATOM 973 O HIS A 65 -17.443 -13.335 0.251 1.00 0.00 O ATOM 974 CB HIS A 65 -15.041 -11.423 -1.121 1.00 0.00 C ATOM 975 CG HIS A 65 -14.171 -11.500 0.096 1.00 0.00 C ATOM 976 ND1 HIS A 65 -13.792 -10.390 0.821 1.00 0.00 N ATOM 977 CD2 HIS A 65 -13.608 -12.563 0.716 1.00 0.00 C ATOM 978 CE1 HIS A 65 -13.031 -10.766 1.833 1.00 0.00 C ATOM 979 NE2 HIS A 65 -12.905 -12.080 1.792 1.00 0.00 N ATOM 0 H HIS A 65 -16.248 -9.300 -0.756 1.00 0.00 H new ATOM 0 HA HIS A 65 -17.093 -11.748 -1.663 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -14.840 -12.285 -1.756 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -14.772 -10.535 -1.694 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -13.695 -13.598 0.420 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -12.588 -10.111 2.568 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -12.372 -12.645 2.453 1.00 0.00 H new