USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 435 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 11 LYS NZ :NH3+ 169:sc= -0.382 (180deg=-0.537) USER MOD Set 1.2: A 28 LYS NZ :NH3+ 168:sc= -1.17 (180deg=-1.47!) USER MOD Single : A 14 CYS SG : rot 180:sc= 0.023 USER MOD Single : A 15 ASN : amide:sc= -0.219 X(o=-0.22,f=-0.22) USER MOD Single : A 16 TYR OH : rot 150:sc= -0.985 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.207 X(o=-0.21,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 154:sc= -0.11 (180deg=-0.565) USER MOD Single : A 27 ASN : amide:sc= -0.0158 X(o=-0.016,f=-0.26) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 41 ASN :FLIP amide:sc= -0.0566 F(o=-0.89,f=-0.057) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.531 K(o=-0.53,f=-2.4) USER MOD Single : A 48 ASN : amide:sc= -0.0842 X(o=-0.084,f=-0.0079) USER MOD Single : A 51 SER OG : rot 28:sc= 0.128 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot -170:sc= 0.403 USER MOD ----------------------------------------------------------------- ATOM 66 N PRO A 8 -6.564 -8.364 1.286 1.00 0.00 N ATOM 67 CA PRO A 8 -5.122 -8.359 1.018 1.00 0.00 C ATOM 68 C PRO A 8 -4.427 -7.137 1.607 1.00 0.00 C ATOM 69 O PRO A 8 -5.044 -6.087 1.788 1.00 0.00 O ATOM 70 CB PRO A 8 -5.046 -8.333 -0.511 1.00 0.00 C ATOM 71 CG PRO A 8 -6.327 -7.708 -0.943 1.00 0.00 C ATOM 72 CD PRO A 8 -7.357 -8.132 0.067 1.00 0.00 C ATOM 0 HA PRO A 8 -4.620 -9.215 1.469 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.188 -7.756 -0.855 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.938 -9.338 -0.919 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.239 -6.622 -0.978 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.604 -8.038 -1.944 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.112 -7.361 0.219 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.882 -9.034 -0.249 1.00 0.00 H new ATOM 80 N ARG A 9 -3.139 -7.279 1.903 1.00 0.00 N ATOM 81 CA ARG A 9 -2.360 -6.186 2.472 1.00 0.00 C ATOM 82 C ARG A 9 -0.997 -6.081 1.796 1.00 0.00 C ATOM 83 O ARG A 9 -0.598 -6.965 1.039 1.00 0.00 O ATOM 84 CB ARG A 9 -2.181 -6.390 3.978 1.00 0.00 C ATOM 85 CG ARG A 9 -3.485 -6.359 4.757 1.00 0.00 C ATOM 86 CD ARG A 9 -3.407 -7.217 6.010 1.00 0.00 C ATOM 87 NE ARG A 9 -2.517 -6.640 7.014 1.00 0.00 N ATOM 88 CZ ARG A 9 -2.610 -6.898 8.313 1.00 0.00 C ATOM 89 NH1 ARG A 9 -3.549 -7.719 8.764 1.00 0.00 N ATOM 90 NH2 ARG A 9 -1.763 -6.334 9.165 1.00 0.00 N ATOM 0 H ARG A 9 -2.613 -8.141 1.758 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.904 -5.257 2.300 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.688 -7.347 4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.518 -5.616 4.365 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.721 -5.331 5.033 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.297 -6.713 4.122 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -4.405 -7.332 6.433 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -3.056 -8.214 5.745 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.784 -6.004 6.700 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -4.202 -8.154 8.112 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.618 -7.915 9.763 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -1.040 -5.702 8.822 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.835 -6.533 10.163 1.00 0.00 H new ATOM 104 N ALA A 10 -0.287 -4.992 2.074 1.00 0.00 N ATOM 105 CA ALA A 10 1.032 -4.771 1.494 1.00 0.00 C ATOM 106 C ALA A 10 1.969 -4.107 2.498 1.00 0.00 C ATOM 107 O ALA A 10 1.537 -3.318 3.338 1.00 0.00 O ATOM 108 CB ALA A 10 0.920 -3.925 0.234 1.00 0.00 C ATOM 0 H ALA A 10 -0.603 -4.249 2.697 1.00 0.00 H new ATOM 0 HA ALA A 10 1.453 -5.741 1.230 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.913 -3.768 -0.188 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.293 -4.439 -0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.474 -2.961 0.481 1.00 0.00 H new ATOM 114 N LYS A 11 3.254 -4.433 2.406 1.00 0.00 N ATOM 115 CA LYS A 11 4.253 -3.868 3.305 1.00 0.00 C ATOM 116 C LYS A 11 5.177 -2.911 2.559 1.00 0.00 C ATOM 117 O LYS A 11 5.730 -3.255 1.515 1.00 0.00 O ATOM 118 CB LYS A 11 5.074 -4.985 3.954 1.00 0.00 C ATOM 119 CG LYS A 11 6.289 -4.483 4.714 1.00 0.00 C ATOM 120 CD LYS A 11 6.824 -5.537 5.669 1.00 0.00 C ATOM 121 CE LYS A 11 7.863 -6.422 4.998 1.00 0.00 C ATOM 122 NZ LYS A 11 9.086 -5.658 4.627 1.00 0.00 N ATOM 0 H LYS A 11 3.628 -5.086 1.717 1.00 0.00 H new ATOM 0 HA LYS A 11 3.732 -3.309 4.082 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.435 -5.545 4.637 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.401 -5.680 3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.070 -4.201 4.008 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.024 -3.585 5.273 1.00 0.00 H new ATOM 0 HD2 LYS A 11 7.266 -5.051 6.539 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.001 -6.152 6.032 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.134 -7.237 5.669 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.432 -6.874 4.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.837 -6.320 4.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.870 -5.022 3.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.406 -5.097 5.442 1.00 0.00 H new ATOM 136 N ALA A 12 5.340 -1.709 3.102 1.00 0.00 N ATOM 137 CA ALA A 12 6.200 -0.704 2.490 1.00 0.00 C ATOM 138 C ALA A 12 7.655 -1.159 2.480 1.00 0.00 C ATOM 139 O ALA A 12 8.165 -1.667 3.479 1.00 0.00 O ATOM 140 CB ALA A 12 6.065 0.623 3.222 1.00 0.00 C ATOM 0 H ALA A 12 4.887 -1.408 3.965 1.00 0.00 H new ATOM 0 HA ALA A 12 5.881 -0.570 1.456 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.713 1.364 2.754 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.030 0.962 3.172 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.355 0.494 4.265 1.00 0.00 H new ATOM 146 N LEU A 13 8.320 -0.975 1.344 1.00 0.00 N ATOM 147 CA LEU A 13 9.718 -1.368 1.203 1.00 0.00 C ATOM 148 C LEU A 13 10.647 -0.221 1.588 1.00 0.00 C ATOM 149 O LEU A 13 11.715 -0.440 2.161 1.00 0.00 O ATOM 150 CB LEU A 13 10.002 -1.810 -0.234 1.00 0.00 C ATOM 151 CG LEU A 13 9.232 -3.037 -0.723 1.00 0.00 C ATOM 152 CD1 LEU A 13 9.420 -3.222 -2.221 1.00 0.00 C ATOM 153 CD2 LEU A 13 9.677 -4.281 0.031 1.00 0.00 C ATOM 0 H LEU A 13 7.913 -0.556 0.507 1.00 0.00 H new ATOM 0 HA LEU A 13 9.905 -2.204 1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.779 -0.977 -0.900 1.00 0.00 H new ATOM 0 HB3 LEU A 13 11.069 -2.015 -0.326 1.00 0.00 H new ATOM 0 HG LEU A 13 8.171 -2.879 -0.528 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.865 -4.100 -2.552 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.051 -2.341 -2.746 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.479 -3.358 -2.441 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.118 -5.145 -0.330 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.742 -4.444 -0.132 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.489 -4.147 1.096 1.00 0.00 H new ATOM 165 N CYS A 14 10.232 1.001 1.271 1.00 0.00 N ATOM 166 CA CYS A 14 11.027 2.183 1.585 1.00 0.00 C ATOM 167 C CYS A 14 10.137 3.324 2.067 1.00 0.00 C ATOM 168 O CYS A 14 8.915 3.268 1.937 1.00 0.00 O ATOM 169 CB CYS A 14 11.826 2.626 0.358 1.00 0.00 C ATOM 170 SG CYS A 14 13.347 3.521 0.752 1.00 0.00 S ATOM 0 H CYS A 14 9.351 1.199 0.797 1.00 0.00 H new ATOM 0 HA CYS A 14 11.719 1.923 2.386 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.078 1.747 -0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 14 11.194 3.260 -0.264 1.00 0.00 H new ATOM 0 HG CYS A 14 13.954 3.851 -0.349 1.00 0.00 H new ATOM 176 N ASN A 15 10.759 4.357 2.626 1.00 0.00 N ATOM 177 CA ASN A 15 10.023 5.510 3.131 1.00 0.00 C ATOM 178 C ASN A 15 9.283 6.220 2.001 1.00 0.00 C ATOM 179 O ASN A 15 9.889 6.636 1.013 1.00 0.00 O ATOM 180 CB ASN A 15 10.976 6.487 3.823 1.00 0.00 C ATOM 181 CG ASN A 15 12.048 5.776 4.627 1.00 0.00 C ATOM 182 OD1 ASN A 15 11.750 5.061 5.583 1.00 0.00 O ATOM 183 ND2 ASN A 15 13.304 5.972 4.242 1.00 0.00 N ATOM 0 H ASN A 15 11.771 4.419 2.741 1.00 0.00 H new ATOM 0 HA ASN A 15 9.290 5.153 3.855 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.449 7.122 3.074 1.00 0.00 H new ATOM 0 HB3 ASN A 15 10.406 7.142 4.482 1.00 0.00 H new ATOM 0 HD21 ASN A 15 14.068 5.521 4.745 1.00 0.00 H new ATOM 0 HD22 ASN A 15 13.505 6.573 3.443 1.00 0.00 H new ATOM 190 N TYR A 16 7.970 6.355 2.154 1.00 0.00 N ATOM 191 CA TYR A 16 7.147 7.012 1.146 1.00 0.00 C ATOM 192 C TYR A 16 6.361 8.169 1.755 1.00 0.00 C ATOM 193 O TYR A 16 5.481 8.743 1.113 1.00 0.00 O ATOM 194 CB TYR A 16 6.185 6.008 0.509 1.00 0.00 C ATOM 195 CG TYR A 16 5.881 6.299 -0.944 1.00 0.00 C ATOM 196 CD1 TYR A 16 4.876 7.190 -1.298 1.00 0.00 C ATOM 197 CD2 TYR A 16 6.598 5.682 -1.961 1.00 0.00 C ATOM 198 CE1 TYR A 16 4.594 7.459 -2.623 1.00 0.00 C ATOM 199 CE2 TYR A 16 6.324 5.945 -3.289 1.00 0.00 C ATOM 200 CZ TYR A 16 5.321 6.834 -3.615 1.00 0.00 C ATOM 201 OH TYR A 16 5.044 7.099 -4.937 1.00 0.00 O ATOM 0 H TYR A 16 7.453 6.018 2.966 1.00 0.00 H new ATOM 0 HA TYR A 16 7.809 7.410 0.377 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.611 5.008 0.589 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.252 6.003 1.073 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.305 7.681 -0.524 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.383 4.985 -1.709 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.809 8.154 -2.881 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.892 5.457 -4.068 1.00 0.00 H new ATOM 0 HH TYR A 16 5.862 7.003 -5.468 1.00 0.00 H new ATOM 211 N ARG A 17 6.686 8.507 2.999 1.00 0.00 N ATOM 212 CA ARG A 17 6.011 9.595 3.696 1.00 0.00 C ATOM 213 C ARG A 17 6.582 10.946 3.277 1.00 0.00 C ATOM 214 O ARG A 17 6.613 11.890 4.066 1.00 0.00 O ATOM 215 CB ARG A 17 6.145 9.420 5.210 1.00 0.00 C ATOM 216 CG ARG A 17 5.117 10.205 6.008 1.00 0.00 C ATOM 217 CD ARG A 17 3.876 9.373 6.288 1.00 0.00 C ATOM 218 NE ARG A 17 2.878 10.118 7.052 1.00 0.00 N ATOM 219 CZ ARG A 17 3.039 10.471 8.322 1.00 0.00 C ATOM 220 NH1 ARG A 17 4.152 10.150 8.967 1.00 0.00 N ATOM 221 NH2 ARG A 17 2.086 11.148 8.949 1.00 0.00 N ATOM 0 H ARG A 17 7.412 8.043 3.544 1.00 0.00 H new ATOM 0 HA ARG A 17 4.955 9.567 3.426 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.051 8.362 5.454 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.144 9.730 5.516 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.558 10.531 6.950 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.837 11.104 5.459 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.439 9.045 5.345 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.158 8.475 6.838 1.00 0.00 H new ATOM 0 HE ARG A 17 2.011 10.381 6.584 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.887 9.631 8.488 1.00 0.00 H new ATOM 0 HH12 ARG A 17 4.273 10.423 9.942 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.229 11.398 8.456 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.210 11.419 9.925 1.00 0.00 H new ATOM 235 N GLY A 18 7.034 11.031 2.030 1.00 0.00 N ATOM 236 CA GLY A 18 7.599 12.270 1.528 1.00 0.00 C ATOM 237 C GLY A 18 6.537 13.237 1.042 1.00 0.00 C ATOM 238 O GLY A 18 5.456 13.327 1.625 1.00 0.00 O ATOM 0 H GLY A 18 7.019 10.264 1.358 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.184 12.744 2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.285 12.048 0.711 1.00 0.00 H new ATOM 242 N LYS A 19 6.844 13.963 -0.027 1.00 0.00 N ATOM 243 CA LYS A 19 5.908 14.928 -0.591 1.00 0.00 C ATOM 244 C LYS A 19 5.537 14.554 -2.023 1.00 0.00 C ATOM 245 O LYS A 19 6.341 14.703 -2.941 1.00 0.00 O ATOM 246 CB LYS A 19 6.514 16.334 -0.561 1.00 0.00 C ATOM 247 CG LYS A 19 6.366 17.031 0.780 1.00 0.00 C ATOM 248 CD LYS A 19 7.330 16.468 1.811 1.00 0.00 C ATOM 249 CE LYS A 19 8.730 17.035 1.633 1.00 0.00 C ATOM 250 NZ LYS A 19 8.913 18.306 2.388 1.00 0.00 N ATOM 0 H LYS A 19 7.734 13.901 -0.521 1.00 0.00 H new ATOM 0 HA LYS A 19 5.002 14.915 0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.573 16.270 -0.813 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.039 16.942 -1.331 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.546 18.099 0.658 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.343 16.919 1.138 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.968 16.698 2.813 1.00 0.00 H new ATOM 0 HD3 LYS A 19 7.363 15.382 1.725 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.464 16.303 1.970 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.919 17.211 0.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.880 18.661 2.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.230 19.013 2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.758 18.133 3.402 1.00 0.00 H new ATOM 264 N ASN A 20 4.313 14.068 -2.204 1.00 0.00 N ATOM 265 CA ASN A 20 3.835 13.674 -3.524 1.00 0.00 C ATOM 266 C ASN A 20 2.453 14.258 -3.800 1.00 0.00 C ATOM 267 O ASN A 20 1.645 14.459 -2.893 1.00 0.00 O ATOM 268 CB ASN A 20 3.788 12.148 -3.637 1.00 0.00 C ATOM 269 CG ASN A 20 5.127 11.556 -4.033 1.00 0.00 C ATOM 270 OD1 ASN A 20 5.294 11.060 -5.147 1.00 0.00 O ATOM 271 ND2 ASN A 20 6.089 11.606 -3.119 1.00 0.00 N ATOM 0 H ASN A 20 3.635 13.938 -1.453 1.00 0.00 H new ATOM 0 HA ASN A 20 4.530 14.066 -4.266 1.00 0.00 H new ATOM 0 HB2 ASN A 20 3.475 11.725 -2.682 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.036 11.864 -4.373 1.00 0.00 H new ATOM 0 HD21 ASN A 20 7.011 11.224 -3.328 1.00 0.00 H new ATOM 0 HD22 ASN A 20 5.906 12.027 -2.208 1.00 0.00 H new ATOM 278 N PRO A 21 2.174 14.538 -5.081 1.00 0.00 N ATOM 279 CA PRO A 21 0.890 15.102 -5.507 1.00 0.00 C ATOM 280 C PRO A 21 -0.255 14.104 -5.373 1.00 0.00 C ATOM 281 O PRO A 21 -0.203 13.007 -5.929 1.00 0.00 O ATOM 282 CB PRO A 21 1.126 15.451 -6.978 1.00 0.00 C ATOM 283 CG PRO A 21 2.212 14.531 -7.417 1.00 0.00 C ATOM 284 CD PRO A 21 3.091 14.324 -6.214 1.00 0.00 C ATOM 0 HA PRO A 21 0.596 15.955 -4.895 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.222 15.306 -7.569 1.00 0.00 H new ATOM 0 HB3 PRO A 21 1.420 16.494 -7.095 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.803 13.584 -7.769 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.777 14.961 -8.244 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.522 13.323 -6.199 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.922 15.029 -6.197 1.00 0.00 H new ATOM 292 N GLY A 22 -1.289 14.491 -4.633 1.00 0.00 N ATOM 293 CA GLY A 22 -2.432 13.618 -4.440 1.00 0.00 C ATOM 294 C GLY A 22 -2.029 12.168 -4.256 1.00 0.00 C ATOM 295 O GLY A 22 -2.682 11.264 -4.777 1.00 0.00 O ATOM 0 H GLY A 22 -1.356 15.394 -4.163 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.995 13.949 -3.567 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.098 13.701 -5.299 1.00 0.00 H new ATOM 299 N ASP A 23 -0.951 11.945 -3.513 1.00 0.00 N ATOM 300 CA ASP A 23 -0.461 10.595 -3.261 1.00 0.00 C ATOM 301 C ASP A 23 -0.651 10.212 -1.797 1.00 0.00 C ATOM 302 O ASP A 23 -1.139 11.009 -0.994 1.00 0.00 O ATOM 303 CB ASP A 23 1.016 10.485 -3.643 1.00 0.00 C ATOM 304 CG ASP A 23 1.415 9.071 -4.014 1.00 0.00 C ATOM 305 OD1 ASP A 23 1.632 8.254 -3.093 1.00 0.00 O ATOM 306 OD2 ASP A 23 1.509 8.779 -5.224 1.00 0.00 O ATOM 0 H ASP A 23 -0.399 12.682 -3.074 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.039 9.905 -3.876 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.221 11.149 -4.482 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.630 10.826 -2.809 1.00 0.00 H new ATOM 311 N LEU A 24 -0.263 8.988 -1.455 1.00 0.00 N ATOM 312 CA LEU A 24 -0.391 8.499 -0.087 1.00 0.00 C ATOM 313 C LEU A 24 0.968 8.451 0.604 1.00 0.00 C ATOM 314 O LEU A 24 1.897 7.801 0.125 1.00 0.00 O ATOM 315 CB LEU A 24 -1.029 7.109 -0.079 1.00 0.00 C ATOM 316 CG LEU A 24 -1.639 6.658 1.249 1.00 0.00 C ATOM 317 CD1 LEU A 24 -2.718 5.612 1.012 1.00 0.00 C ATOM 318 CD2 LEU A 24 -0.560 6.114 2.173 1.00 0.00 C ATOM 0 H LEU A 24 0.143 8.316 -2.107 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.032 9.190 0.461 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.808 7.084 -0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.272 6.382 -0.374 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.098 7.522 1.729 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.141 5.303 1.968 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.504 6.036 0.387 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.283 4.747 0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.012 5.798 3.113 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.072 5.262 1.700 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.178 6.892 2.369 1.00 0.00 H new ATOM 330 N LYS A 25 1.077 9.143 1.733 1.00 0.00 N ATOM 331 CA LYS A 25 2.321 9.178 2.493 1.00 0.00 C ATOM 332 C LYS A 25 2.354 8.063 3.533 1.00 0.00 C ATOM 333 O LYS A 25 1.463 7.960 4.376 1.00 0.00 O ATOM 334 CB LYS A 25 2.485 10.536 3.180 1.00 0.00 C ATOM 335 CG LYS A 25 2.850 11.660 2.226 1.00 0.00 C ATOM 336 CD LYS A 25 2.431 13.014 2.774 1.00 0.00 C ATOM 337 CE LYS A 25 2.189 14.017 1.656 1.00 0.00 C ATOM 338 NZ LYS A 25 1.035 13.626 0.800 1.00 0.00 N ATOM 0 H LYS A 25 0.318 9.688 2.142 1.00 0.00 H new ATOM 0 HA LYS A 25 3.147 9.027 1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.556 10.791 3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.257 10.456 3.946 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.926 11.655 2.050 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.369 11.492 1.263 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.523 12.903 3.367 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.204 13.392 3.443 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.005 15.002 2.085 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.086 14.099 1.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.624 14.475 0.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.359 12.975 0.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.314 13.154 1.383 1.00 0.00 H new ATOM 352 N PHE A 26 3.388 7.230 3.468 1.00 0.00 N ATOM 353 CA PHE A 26 3.537 6.122 4.404 1.00 0.00 C ATOM 354 C PHE A 26 5.005 5.906 4.760 1.00 0.00 C ATOM 355 O PHE A 26 5.898 6.464 4.124 1.00 0.00 O ATOM 356 CB PHE A 26 2.951 4.841 3.809 1.00 0.00 C ATOM 357 CG PHE A 26 3.567 4.453 2.495 1.00 0.00 C ATOM 358 CD1 PHE A 26 3.061 4.949 1.304 1.00 0.00 C ATOM 359 CD2 PHE A 26 4.653 3.593 2.451 1.00 0.00 C ATOM 360 CE1 PHE A 26 3.626 4.593 0.094 1.00 0.00 C ATOM 361 CE2 PHE A 26 5.222 3.234 1.244 1.00 0.00 C ATOM 362 CZ PHE A 26 4.708 3.736 0.064 1.00 0.00 C ATOM 0 H PHE A 26 4.135 7.302 2.777 1.00 0.00 H new ATOM 0 HA PHE A 26 2.993 6.372 5.315 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.086 4.025 4.519 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.877 4.971 3.673 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.216 5.621 1.322 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.059 3.199 3.371 1.00 0.00 H new ATOM 0 HE1 PHE A 26 3.221 4.985 -0.827 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.067 2.562 1.223 1.00 0.00 H new ATOM 0 HZ PHE A 26 5.152 3.458 -0.881 1.00 0.00 H new ATOM 372 N ASN A 27 5.246 5.091 5.783 1.00 0.00 N ATOM 373 CA ASN A 27 6.605 4.801 6.225 1.00 0.00 C ATOM 374 C ASN A 27 6.995 3.367 5.880 1.00 0.00 C ATOM 375 O ASN A 27 6.141 2.485 5.784 1.00 0.00 O ATOM 376 CB ASN A 27 6.732 5.028 7.733 1.00 0.00 C ATOM 377 CG ASN A 27 6.997 6.480 8.079 1.00 0.00 C ATOM 378 OD1 ASN A 27 7.889 7.112 7.513 1.00 0.00 O ATOM 379 ND2 ASN A 27 6.221 7.017 9.014 1.00 0.00 N ATOM 0 H ASN A 27 4.518 4.620 6.321 1.00 0.00 H new ATOM 0 HA ASN A 27 7.282 5.478 5.704 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.816 4.702 8.225 1.00 0.00 H new ATOM 0 HB3 ASN A 27 7.541 4.411 8.124 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.353 7.990 9.289 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.493 6.456 9.457 1.00 0.00 H new ATOM 386 N LYS A 28 8.291 3.140 5.696 1.00 0.00 N ATOM 387 CA LYS A 28 8.796 1.813 5.364 1.00 0.00 C ATOM 388 C LYS A 28 8.383 0.794 6.420 1.00 0.00 C ATOM 389 O LYS A 28 8.547 1.024 7.617 1.00 0.00 O ATOM 390 CB LYS A 28 10.321 1.843 5.237 1.00 0.00 C ATOM 391 CG LYS A 28 10.921 0.516 4.805 1.00 0.00 C ATOM 392 CD LYS A 28 11.261 -0.358 6.000 1.00 0.00 C ATOM 393 CE LYS A 28 11.307 -1.830 5.619 1.00 0.00 C ATOM 394 NZ LYS A 28 9.943 -2.407 5.466 1.00 0.00 N ATOM 0 H LYS A 28 9.011 3.858 5.771 1.00 0.00 H new ATOM 0 HA LYS A 28 8.364 1.515 4.409 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.602 2.611 4.517 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.752 2.132 6.196 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.218 -0.009 4.158 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.821 0.697 4.218 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.225 -0.057 6.410 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.520 -0.207 6.785 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.857 -1.946 4.685 1.00 0.00 H new ATOM 0 HE3 LYS A 28 11.853 -2.386 6.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.010 -3.341 5.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.501 -2.506 6.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.364 -1.777 4.875 1.00 0.00 H new ATOM 408 N GLY A 29 7.846 -0.336 5.968 1.00 0.00 N ATOM 409 CA GLY A 29 7.419 -1.374 6.888 1.00 0.00 C ATOM 410 C GLY A 29 5.927 -1.337 7.153 1.00 0.00 C ATOM 411 O GLY A 29 5.297 -2.377 7.344 1.00 0.00 O ATOM 0 H GLY A 29 7.699 -0.551 4.982 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.688 -2.349 6.481 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.955 -1.263 7.831 1.00 0.00 H new ATOM 415 N ASP A 30 5.361 -0.135 7.167 1.00 0.00 N ATOM 416 CA ASP A 30 3.933 0.034 7.411 1.00 0.00 C ATOM 417 C ASP A 30 3.116 -0.901 6.526 1.00 0.00 C ATOM 418 O ASP A 30 3.529 -1.243 5.417 1.00 0.00 O ATOM 419 CB ASP A 30 3.520 1.485 7.161 1.00 0.00 C ATOM 420 CG ASP A 30 3.887 2.399 8.314 1.00 0.00 C ATOM 421 OD1 ASP A 30 4.944 2.171 8.939 1.00 0.00 O ATOM 422 OD2 ASP A 30 3.117 3.342 8.590 1.00 0.00 O ATOM 0 H ASP A 30 5.869 0.736 7.012 1.00 0.00 H new ATOM 0 HA ASP A 30 3.735 -0.217 8.453 1.00 0.00 H new ATOM 0 HB2 ASP A 30 3.999 1.844 6.250 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.444 1.530 6.994 1.00 0.00 H new ATOM 427 N VAL A 31 1.953 -1.312 7.022 1.00 0.00 N ATOM 428 CA VAL A 31 1.077 -2.207 6.276 1.00 0.00 C ATOM 429 C VAL A 31 -0.200 -1.494 5.846 1.00 0.00 C ATOM 430 O VAL A 31 -1.063 -1.192 6.671 1.00 0.00 O ATOM 431 CB VAL A 31 0.703 -3.448 7.108 1.00 0.00 C ATOM 432 CG1 VAL A 31 -0.369 -4.263 6.400 1.00 0.00 C ATOM 433 CG2 VAL A 31 1.936 -4.297 7.381 1.00 0.00 C ATOM 0 H VAL A 31 1.596 -1.039 7.938 1.00 0.00 H new ATOM 0 HA VAL A 31 1.628 -2.524 5.391 1.00 0.00 H new ATOM 0 HB VAL A 31 0.300 -3.115 8.064 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.620 -5.136 7.003 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.259 -3.650 6.260 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.003 -4.588 5.429 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.654 -5.170 7.970 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.370 -4.622 6.436 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.668 -3.708 7.933 1.00 0.00 H new ATOM 443 N ILE A 32 -0.314 -1.228 4.549 1.00 0.00 N ATOM 444 CA ILE A 32 -1.487 -0.552 4.009 1.00 0.00 C ATOM 445 C ILE A 32 -2.542 -1.557 3.559 1.00 0.00 C ATOM 446 O ILE A 32 -2.223 -2.580 2.952 1.00 0.00 O ATOM 447 CB ILE A 32 -1.117 0.354 2.819 1.00 0.00 C ATOM 448 CG1 ILE A 32 -0.002 1.324 3.217 1.00 0.00 C ATOM 449 CG2 ILE A 32 -2.340 1.115 2.332 1.00 0.00 C ATOM 450 CD1 ILE A 32 0.870 1.750 2.057 1.00 0.00 C ATOM 0 H ILE A 32 0.391 -1.470 3.853 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.894 0.064 4.811 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.755 -0.272 2.003 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.447 2.209 3.671 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.622 0.855 3.977 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.062 1.751 1.491 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.106 0.408 2.015 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.730 1.733 3.141 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.638 2.437 2.412 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.343 0.873 1.616 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.258 2.248 1.305 1.00 0.00 H new ATOM 462 N LEU A 33 -3.801 -1.258 3.859 1.00 0.00 N ATOM 463 CA LEU A 33 -4.906 -2.134 3.484 1.00 0.00 C ATOM 464 C LEU A 33 -5.434 -1.781 2.097 1.00 0.00 C ATOM 465 O LEU A 33 -5.954 -0.686 1.878 1.00 0.00 O ATOM 466 CB LEU A 33 -6.034 -2.034 4.512 1.00 0.00 C ATOM 467 CG LEU A 33 -5.926 -2.965 5.720 1.00 0.00 C ATOM 468 CD1 LEU A 33 -5.147 -2.296 6.841 1.00 0.00 C ATOM 469 CD2 LEU A 33 -7.310 -3.376 6.201 1.00 0.00 C ATOM 0 H LEU A 33 -4.082 -0.416 4.361 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.533 -3.158 3.461 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.079 -1.007 4.873 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.978 -2.236 4.006 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.387 -3.863 5.416 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -5.080 -2.973 7.692 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.144 -2.052 6.492 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.658 -1.382 7.144 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.214 -4.039 7.061 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.874 -2.488 6.487 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.834 -3.896 5.399 1.00 0.00 H new ATOM 481 N LEU A 34 -5.298 -2.716 1.163 1.00 0.00 N ATOM 482 CA LEU A 34 -5.764 -2.506 -0.204 1.00 0.00 C ATOM 483 C LEU A 34 -7.260 -2.211 -0.230 1.00 0.00 C ATOM 484 O LEU A 34 -8.078 -3.068 0.103 1.00 0.00 O ATOM 485 CB LEU A 34 -5.460 -3.735 -1.062 1.00 0.00 C ATOM 486 CG LEU A 34 -4.002 -3.912 -1.488 1.00 0.00 C ATOM 487 CD1 LEU A 34 -3.795 -5.275 -2.130 1.00 0.00 C ATOM 488 CD2 LEU A 34 -3.587 -2.803 -2.443 1.00 0.00 C ATOM 0 H LEU A 34 -4.869 -3.627 1.327 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.236 -1.645 -0.613 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.767 -4.624 -0.510 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.077 -3.688 -1.959 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.374 -3.853 -0.599 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.752 -5.383 -2.427 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.052 -6.057 -1.415 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.433 -5.364 -3.009 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.547 -2.945 -2.736 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.220 -2.831 -3.330 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.696 -1.838 -1.949 1.00 0.00 H new ATOM 500 N ARG A 35 -7.610 -0.993 -0.631 1.00 0.00 N ATOM 501 CA ARG A 35 -9.008 -0.585 -0.702 1.00 0.00 C ATOM 502 C ARG A 35 -9.551 -0.748 -2.119 1.00 0.00 C ATOM 503 O ARG A 35 -10.723 -1.070 -2.312 1.00 0.00 O ATOM 504 CB ARG A 35 -9.161 0.869 -0.250 1.00 0.00 C ATOM 505 CG ARG A 35 -10.544 1.444 -0.507 1.00 0.00 C ATOM 506 CD ARG A 35 -11.513 1.085 0.609 1.00 0.00 C ATOM 507 NE ARG A 35 -12.902 1.318 0.223 1.00 0.00 N ATOM 508 CZ ARG A 35 -13.600 0.491 -0.548 1.00 0.00 C ATOM 509 NH1 ARG A 35 -13.040 -0.618 -1.012 1.00 0.00 N ATOM 510 NH2 ARG A 35 -14.860 0.772 -0.855 1.00 0.00 N ATOM 0 H ARG A 35 -6.945 -0.272 -0.911 1.00 0.00 H new ATOM 0 HA ARG A 35 -9.582 -1.228 -0.035 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -8.942 0.934 0.816 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.421 1.481 -0.766 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.477 2.528 -0.598 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.925 1.068 -1.456 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -11.383 0.037 0.879 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.279 1.674 1.496 1.00 0.00 H new ATOM 0 HE ARG A 35 -13.362 2.162 0.564 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -12.072 -0.837 -0.777 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -13.577 -1.252 -1.604 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -15.294 1.624 -0.499 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.395 0.136 -1.447 1.00 0.00 H new ATOM 524 N ARG A 36 -8.690 -0.523 -3.106 1.00 0.00 N ATOM 525 CA ARG A 36 -9.083 -0.643 -4.504 1.00 0.00 C ATOM 526 C ARG A 36 -7.864 -0.867 -5.395 1.00 0.00 C ATOM 527 O ARG A 36 -6.922 -0.075 -5.383 1.00 0.00 O ATOM 528 CB ARG A 36 -9.834 0.612 -4.955 1.00 0.00 C ATOM 529 CG ARG A 36 -10.336 0.540 -6.388 1.00 0.00 C ATOM 530 CD ARG A 36 -10.636 1.923 -6.943 1.00 0.00 C ATOM 531 NE ARG A 36 -10.701 1.925 -8.402 1.00 0.00 N ATOM 532 CZ ARG A 36 -10.757 3.032 -9.134 1.00 0.00 C ATOM 533 NH1 ARG A 36 -10.755 4.220 -8.546 1.00 0.00 N ATOM 534 NH2 ARG A 36 -10.814 2.952 -10.457 1.00 0.00 N ATOM 0 H ARG A 36 -7.716 -0.257 -2.963 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.743 -1.506 -4.597 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.682 0.776 -4.290 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.176 1.475 -4.852 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.589 0.050 -7.012 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.236 -0.073 -6.429 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -11.583 2.279 -6.537 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -9.866 2.621 -6.613 1.00 0.00 H new ATOM 0 HE ARG A 36 -10.704 1.027 -8.886 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -10.710 4.286 -7.529 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.798 5.068 -9.110 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.815 2.040 -10.913 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.857 3.803 -11.018 1.00 0.00 H new ATOM 548 N GLN A 37 -7.891 -1.950 -6.164 1.00 0.00 N ATOM 549 CA GLN A 37 -6.788 -2.278 -7.059 1.00 0.00 C ATOM 550 C GLN A 37 -6.965 -1.600 -8.413 1.00 0.00 C ATOM 551 O GLN A 37 -7.635 -2.128 -9.301 1.00 0.00 O ATOM 552 CB GLN A 37 -6.687 -3.794 -7.244 1.00 0.00 C ATOM 553 CG GLN A 37 -5.370 -4.245 -7.854 1.00 0.00 C ATOM 554 CD GLN A 37 -5.497 -5.549 -8.617 1.00 0.00 C ATOM 555 OE1 GLN A 37 -6.331 -6.394 -8.290 1.00 0.00 O ATOM 556 NE2 GLN A 37 -4.668 -5.720 -9.640 1.00 0.00 N ATOM 0 H GLN A 37 -8.664 -2.615 -6.185 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.866 -1.911 -6.608 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.815 -4.279 -6.276 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.506 -4.130 -7.880 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.001 -3.470 -8.526 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.629 -4.362 -7.063 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -3.992 -4.993 -9.876 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.707 -6.578 -10.190 1.00 0.00 H new ATOM 565 N LEU A 38 -6.361 -0.426 -8.564 1.00 0.00 N ATOM 566 CA LEU A 38 -6.452 0.326 -9.811 1.00 0.00 C ATOM 567 C LEU A 38 -5.847 -0.463 -10.968 1.00 0.00 C ATOM 568 O LEU A 38 -6.381 -0.464 -12.077 1.00 0.00 O ATOM 569 CB LEU A 38 -5.740 1.673 -9.670 1.00 0.00 C ATOM 570 CG LEU A 38 -6.228 2.574 -8.535 1.00 0.00 C ATOM 571 CD1 LEU A 38 -5.145 3.565 -8.138 1.00 0.00 C ATOM 572 CD2 LEU A 38 -7.498 3.305 -8.944 1.00 0.00 C ATOM 0 H LEU A 38 -5.803 0.025 -7.839 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.506 0.500 -10.026 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.676 1.486 -9.526 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -5.844 2.217 -10.609 1.00 0.00 H new ATOM 0 HG LEU A 38 -6.454 1.949 -7.671 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -5.510 4.198 -7.329 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.260 3.023 -7.804 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.887 4.186 -8.996 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -7.831 3.942 -8.124 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.298 3.919 -9.822 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.276 2.579 -9.179 1.00 0.00 H new ATOM 584 N ASP A 39 -4.732 -1.134 -10.701 1.00 0.00 N ATOM 585 CA ASP A 39 -4.057 -1.930 -11.720 1.00 0.00 C ATOM 586 C ASP A 39 -2.946 -2.773 -11.101 1.00 0.00 C ATOM 587 O ASP A 39 -2.775 -2.794 -9.883 1.00 0.00 O ATOM 588 CB ASP A 39 -3.480 -1.022 -12.807 1.00 0.00 C ATOM 589 CG ASP A 39 -3.414 -1.707 -14.158 1.00 0.00 C ATOM 590 OD1 ASP A 39 -3.585 -2.943 -14.205 1.00 0.00 O ATOM 591 OD2 ASP A 39 -3.191 -1.007 -15.168 1.00 0.00 O ATOM 0 H ASP A 39 -4.277 -1.143 -9.788 1.00 0.00 H new ATOM 0 HA ASP A 39 -4.790 -2.600 -12.169 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -4.091 -0.123 -12.888 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.480 -0.702 -12.516 1.00 0.00 H new ATOM 596 N GLU A 40 -2.194 -3.467 -11.951 1.00 0.00 N ATOM 597 CA GLU A 40 -1.101 -4.313 -11.487 1.00 0.00 C ATOM 598 C GLU A 40 0.196 -3.516 -11.380 1.00 0.00 C ATOM 599 O GLU A 40 1.289 -4.080 -11.427 1.00 0.00 O ATOM 600 CB GLU A 40 -0.907 -5.499 -12.434 1.00 0.00 C ATOM 601 CG GLU A 40 -0.577 -5.092 -13.860 1.00 0.00 C ATOM 602 CD GLU A 40 -0.991 -6.138 -14.876 1.00 0.00 C ATOM 603 OE1 GLU A 40 -2.210 -6.317 -15.081 1.00 0.00 O ATOM 604 OE2 GLU A 40 -0.096 -6.777 -15.467 1.00 0.00 O ATOM 0 H GLU A 40 -2.322 -3.460 -12.963 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.360 -4.687 -10.497 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.106 -6.131 -12.051 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.815 -6.102 -12.438 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.076 -4.150 -14.090 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.495 -4.914 -13.944 1.00 0.00 H new ATOM 611 N ASN A 41 0.066 -2.201 -11.236 1.00 0.00 N ATOM 612 CA ASN A 41 1.227 -1.326 -11.123 1.00 0.00 C ATOM 613 C ASN A 41 1.104 -0.412 -9.908 1.00 0.00 C ATOM 614 O ASN A 41 2.105 -0.030 -9.302 1.00 0.00 O ATOM 615 CB ASN A 41 1.384 -0.487 -12.393 1.00 0.00 C ATOM 616 CG ASN A 41 1.518 -1.343 -13.638 1.00 0.00 C ATOM 617 OD1 ASN A 41 0.414 -1.948 -14.061 1.00 0.00 O flip ATOM 618 ND2 ASN A 41 2.601 -1.457 -14.213 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.832 -1.718 -11.195 1.00 0.00 H new ATOM 0 HA ASN A 41 2.111 -1.951 -10.996 1.00 0.00 H new ATOM 0 HB2 ASN A 41 0.522 0.172 -12.499 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.263 0.151 -12.298 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.423 -0.974 -13.852 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.676 -2.035 -15.050 1.00 0.00 H new ATOM 625 N TRP A 42 -0.130 -0.066 -9.558 1.00 0.00 N ATOM 626 CA TRP A 42 -0.385 0.803 -8.415 1.00 0.00 C ATOM 627 C TRP A 42 -1.399 0.173 -7.467 1.00 0.00 C ATOM 628 O TRP A 42 -2.053 -0.812 -7.810 1.00 0.00 O ATOM 629 CB TRP A 42 -0.889 2.167 -8.888 1.00 0.00 C ATOM 630 CG TRP A 42 0.160 2.980 -9.585 1.00 0.00 C ATOM 631 CD1 TRP A 42 0.853 2.632 -10.709 1.00 0.00 C ATOM 632 CD2 TRP A 42 0.635 4.275 -9.203 1.00 0.00 C ATOM 633 NE1 TRP A 42 1.731 3.633 -11.049 1.00 0.00 N ATOM 634 CE2 TRP A 42 1.616 4.652 -10.141 1.00 0.00 C ATOM 635 CE3 TRP A 42 0.327 5.153 -8.161 1.00 0.00 C ATOM 636 CZ2 TRP A 42 2.289 5.869 -10.065 1.00 0.00 C ATOM 637 CZ3 TRP A 42 0.996 6.360 -8.087 1.00 0.00 C ATOM 638 CH2 TRP A 42 1.967 6.709 -9.034 1.00 0.00 C ATOM 0 H TRP A 42 -0.969 -0.374 -10.049 1.00 0.00 H new ATOM 0 HA TRP A 42 0.553 0.937 -7.876 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -1.732 2.020 -9.563 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.261 2.726 -8.030 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.729 1.706 -11.251 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.365 3.619 -11.848 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.421 4.893 -7.426 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.038 6.140 -10.794 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.766 7.046 -7.285 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.472 7.660 -8.949 1.00 0.00 H new ATOM 649 N TYR A 43 -1.525 0.746 -6.276 1.00 0.00 N ATOM 650 CA TYR A 43 -2.458 0.238 -5.278 1.00 0.00 C ATOM 651 C TYR A 43 -3.069 1.380 -4.472 1.00 0.00 C ATOM 652 O TYR A 43 -2.366 2.290 -4.033 1.00 0.00 O ATOM 653 CB TYR A 43 -1.751 -0.742 -4.339 1.00 0.00 C ATOM 654 CG TYR A 43 -1.376 -2.049 -5.000 1.00 0.00 C ATOM 655 CD1 TYR A 43 -2.269 -2.711 -5.833 1.00 0.00 C ATOM 656 CD2 TYR A 43 -0.127 -2.621 -4.792 1.00 0.00 C ATOM 657 CE1 TYR A 43 -1.930 -3.906 -6.437 1.00 0.00 C ATOM 658 CE2 TYR A 43 0.222 -3.815 -5.394 1.00 0.00 C ATOM 659 CZ TYR A 43 -0.684 -4.454 -6.215 1.00 0.00 C ATOM 660 OH TYR A 43 -0.342 -5.643 -6.817 1.00 0.00 O ATOM 0 H TYR A 43 -0.992 1.563 -5.978 1.00 0.00 H new ATOM 0 HA TYR A 43 -3.260 -0.284 -5.800 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.850 -0.271 -3.947 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -2.399 -0.948 -3.487 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -3.245 -2.284 -6.011 1.00 0.00 H new ATOM 0 HD2 TYR A 43 0.584 -2.124 -4.149 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.637 -4.409 -7.080 1.00 0.00 H new ATOM 0 HE2 TYR A 43 1.198 -4.245 -5.223 1.00 0.00 H new ATOM 0 HH TYR A 43 0.570 -5.890 -6.558 1.00 0.00 H new ATOM 670 N GLN A 44 -4.384 1.325 -4.282 1.00 0.00 N ATOM 671 CA GLN A 44 -5.090 2.354 -3.530 1.00 0.00 C ATOM 672 C GLN A 44 -5.599 1.805 -2.201 1.00 0.00 C ATOM 673 O GLN A 44 -6.475 0.942 -2.169 1.00 0.00 O ATOM 674 CB GLN A 44 -6.260 2.903 -4.349 1.00 0.00 C ATOM 675 CG GLN A 44 -6.925 4.118 -3.723 1.00 0.00 C ATOM 676 CD GLN A 44 -8.056 4.666 -4.570 1.00 0.00 C ATOM 677 OE1 GLN A 44 -8.380 4.117 -5.624 1.00 0.00 O ATOM 678 NE2 GLN A 44 -8.665 5.754 -4.113 1.00 0.00 N ATOM 0 H GLN A 44 -4.981 0.579 -4.639 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.388 3.162 -3.324 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.903 3.167 -5.344 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -7.004 2.117 -4.476 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.310 3.850 -2.739 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.179 4.898 -3.572 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.364 6.176 -3.235 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.434 6.168 -4.640 1.00 0.00 H new ATOM 687 N GLY A 45 -5.043 2.311 -1.105 1.00 0.00 N ATOM 688 CA GLY A 45 -5.453 1.859 0.212 1.00 0.00 C ATOM 689 C GLY A 45 -5.717 3.008 1.164 1.00 0.00 C ATOM 690 O GLY A 45 -6.108 4.096 0.740 1.00 0.00 O ATOM 0 H GLY A 45 -4.316 3.026 -1.105 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.354 1.253 0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.678 1.216 0.630 1.00 0.00 H new ATOM 694 N GLU A 46 -5.505 2.767 2.454 1.00 0.00 N ATOM 695 CA GLU A 46 -5.725 3.791 3.468 1.00 0.00 C ATOM 696 C GLU A 46 -4.954 3.468 4.745 1.00 0.00 C ATOM 697 O GLU A 46 -4.887 2.313 5.167 1.00 0.00 O ATOM 698 CB GLU A 46 -7.218 3.919 3.780 1.00 0.00 C ATOM 699 CG GLU A 46 -7.505 4.515 5.148 1.00 0.00 C ATOM 700 CD GLU A 46 -8.990 4.642 5.428 1.00 0.00 C ATOM 701 OE1 GLU A 46 -9.652 5.459 4.754 1.00 0.00 O ATOM 702 OE2 GLU A 46 -9.490 3.926 6.321 1.00 0.00 O ATOM 0 H GLU A 46 -5.181 1.872 2.821 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.360 4.740 3.074 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.688 4.539 3.017 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.679 2.933 3.718 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.046 3.892 5.915 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -7.041 5.499 5.217 1.00 0.00 H new ATOM 709 N ILE A 47 -4.372 4.496 5.353 1.00 0.00 N ATOM 710 CA ILE A 47 -3.606 4.322 6.581 1.00 0.00 C ATOM 711 C ILE A 47 -3.926 5.421 7.589 1.00 0.00 C ATOM 712 O ILE A 47 -3.949 6.603 7.248 1.00 0.00 O ATOM 713 CB ILE A 47 -2.091 4.321 6.304 1.00 0.00 C ATOM 714 CG1 ILE A 47 -1.330 3.771 7.512 1.00 0.00 C ATOM 715 CG2 ILE A 47 -1.613 5.724 5.963 1.00 0.00 C ATOM 716 CD1 ILE A 47 0.004 3.152 7.156 1.00 0.00 C ATOM 0 H ILE A 47 -4.416 5.458 5.016 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.892 3.356 6.997 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.894 3.674 5.449 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.168 4.578 8.227 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.947 3.023 8.010 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.540 5.706 5.770 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.135 6.081 5.075 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -1.820 6.392 6.799 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.487 2.784 8.061 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.152 2.324 6.465 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.639 3.902 6.685 1.00 0.00 H new ATOM 728 N ASN A 48 -4.170 5.022 8.833 1.00 0.00 N ATOM 729 CA ASN A 48 -4.488 5.973 9.892 1.00 0.00 C ATOM 730 C ASN A 48 -5.577 6.943 9.444 1.00 0.00 C ATOM 731 O ASN A 48 -5.455 8.154 9.620 1.00 0.00 O ATOM 732 CB ASN A 48 -3.234 6.750 10.301 1.00 0.00 C ATOM 733 CG ASN A 48 -2.309 5.933 11.181 1.00 0.00 C ATOM 734 OD1 ASN A 48 -2.662 5.569 12.303 1.00 0.00 O ATOM 735 ND2 ASN A 48 -1.116 5.641 10.675 1.00 0.00 N ATOM 0 H ASN A 48 -4.154 4.047 9.132 1.00 0.00 H new ATOM 0 HA ASN A 48 -4.857 5.412 10.751 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -2.696 7.064 9.406 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -3.528 7.656 10.830 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -0.450 5.094 11.221 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -0.866 5.964 9.740 1.00 0.00 H new ATOM 742 N GLY A 49 -6.644 6.399 8.865 1.00 0.00 N ATOM 743 CA GLY A 49 -7.740 7.230 8.401 1.00 0.00 C ATOM 744 C GLY A 49 -7.332 8.148 7.266 1.00 0.00 C ATOM 745 O GLY A 49 -7.927 9.207 7.070 1.00 0.00 O ATOM 0 H GLY A 49 -6.769 5.399 8.709 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.561 6.593 8.072 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -8.115 7.829 9.231 1.00 0.00 H new ATOM 749 N VAL A 50 -6.312 7.742 6.516 1.00 0.00 N ATOM 750 CA VAL A 50 -5.824 8.535 5.395 1.00 0.00 C ATOM 751 C VAL A 50 -5.835 7.726 4.103 1.00 0.00 C ATOM 752 O VAL A 50 -5.004 6.839 3.907 1.00 0.00 O ATOM 753 CB VAL A 50 -4.396 9.053 5.652 1.00 0.00 C ATOM 754 CG1 VAL A 50 -3.969 10.012 4.552 1.00 0.00 C ATOM 755 CG2 VAL A 50 -4.310 9.720 7.016 1.00 0.00 C ATOM 0 H VAL A 50 -5.808 6.868 6.665 1.00 0.00 H new ATOM 0 HA VAL A 50 -6.498 9.386 5.293 1.00 0.00 H new ATOM 0 HB VAL A 50 -3.713 8.204 5.644 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -2.958 10.367 4.751 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -3.990 9.497 3.592 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -4.653 10.861 4.524 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -3.295 10.080 7.182 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -5.004 10.560 7.055 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -4.570 8.999 7.791 1.00 0.00 H new ATOM 765 N SER A 51 -6.781 8.038 3.223 1.00 0.00 N ATOM 766 CA SER A 51 -6.902 7.338 1.950 1.00 0.00 C ATOM 767 C SER A 51 -6.046 8.006 0.878 1.00 0.00 C ATOM 768 O SER A 51 -6.077 9.225 0.714 1.00 0.00 O ATOM 769 CB SER A 51 -8.364 7.301 1.501 1.00 0.00 C ATOM 770 OG SER A 51 -8.876 8.610 1.321 1.00 0.00 O ATOM 0 H SER A 51 -7.475 8.771 3.369 1.00 0.00 H new ATOM 0 HA SER A 51 -6.546 6.317 2.090 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.447 6.743 0.568 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.962 6.772 2.243 1.00 0.00 H new ATOM 0 HG SER A 51 -8.144 9.219 1.089 1.00 0.00 H new ATOM 776 N GLY A 52 -5.282 7.197 0.151 1.00 0.00 N ATOM 777 CA GLY A 52 -4.427 7.727 -0.896 1.00 0.00 C ATOM 778 C GLY A 52 -3.944 6.652 -1.849 1.00 0.00 C ATOM 779 O GLY A 52 -4.408 5.513 -1.797 1.00 0.00 O ATOM 0 H GLY A 52 -5.239 6.185 0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.972 8.487 -1.456 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.567 8.220 -0.444 1.00 0.00 H new ATOM 783 N ILE A 53 -3.010 7.014 -2.722 1.00 0.00 N ATOM 784 CA ILE A 53 -2.464 6.072 -3.691 1.00 0.00 C ATOM 785 C ILE A 53 -0.957 5.917 -3.519 1.00 0.00 C ATOM 786 O ILE A 53 -0.284 6.815 -3.012 1.00 0.00 O ATOM 787 CB ILE A 53 -2.762 6.515 -5.136 1.00 0.00 C ATOM 788 CG1 ILE A 53 -2.191 7.911 -5.393 1.00 0.00 C ATOM 789 CG2 ILE A 53 -4.260 6.492 -5.399 1.00 0.00 C ATOM 790 CD1 ILE A 53 -2.183 8.301 -6.854 1.00 0.00 C ATOM 0 H ILE A 53 -2.616 7.953 -2.778 1.00 0.00 H new ATOM 0 HA ILE A 53 -2.948 5.113 -3.506 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.282 5.816 -5.821 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -2.775 8.642 -4.833 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.172 7.954 -5.008 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -4.454 6.808 -6.424 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -4.640 5.481 -5.252 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -4.761 7.171 -4.709 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -1.765 9.302 -6.961 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.575 7.592 -7.417 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -3.203 8.290 -7.239 1.00 0.00 H new ATOM 802 N PHE A 54 -0.433 4.774 -3.946 1.00 0.00 N ATOM 803 CA PHE A 54 0.996 4.501 -3.840 1.00 0.00 C ATOM 804 C PHE A 54 1.424 3.442 -4.852 1.00 0.00 C ATOM 805 O PHE A 54 0.649 2.567 -5.239 1.00 0.00 O ATOM 806 CB PHE A 54 1.345 4.039 -2.423 1.00 0.00 C ATOM 807 CG PHE A 54 0.409 2.995 -1.885 1.00 0.00 C ATOM 808 CD1 PHE A 54 -0.785 3.360 -1.284 1.00 0.00 C ATOM 809 CD2 PHE A 54 0.722 1.649 -1.982 1.00 0.00 C ATOM 810 CE1 PHE A 54 -1.648 2.402 -0.788 1.00 0.00 C ATOM 811 CE2 PHE A 54 -0.138 0.686 -1.487 1.00 0.00 C ATOM 812 CZ PHE A 54 -1.325 1.063 -0.890 1.00 0.00 C ATOM 0 H PHE A 54 -0.976 4.021 -4.369 1.00 0.00 H new ATOM 0 HA PHE A 54 1.534 5.424 -4.057 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.360 3.642 -2.419 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.337 4.901 -1.756 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.044 4.405 -1.202 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.648 1.348 -2.449 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.575 2.700 -0.321 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.118 -0.360 -1.567 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.999 0.313 -0.504 1.00 0.00 H new ATOM 822 N PRO A 55 2.689 3.523 -5.292 1.00 0.00 N ATOM 823 CA PRO A 55 3.250 2.581 -6.265 1.00 0.00 C ATOM 824 C PRO A 55 3.440 1.186 -5.678 1.00 0.00 C ATOM 825 O PRO A 55 4.083 1.021 -4.642 1.00 0.00 O ATOM 826 CB PRO A 55 4.604 3.201 -6.619 1.00 0.00 C ATOM 827 CG PRO A 55 4.966 4.024 -5.431 1.00 0.00 C ATOM 828 CD PRO A 55 3.668 4.540 -4.874 1.00 0.00 C ATOM 0 HA PRO A 55 2.592 2.441 -7.123 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.353 2.433 -6.812 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.536 3.813 -7.519 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.499 3.427 -4.691 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.625 4.846 -5.712 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.707 4.638 -3.789 1.00 0.00 H new ATOM 0 HD3 PRO A 55 3.422 5.523 -5.274 1.00 0.00 H new ATOM 836 N ALA A 56 2.876 0.186 -6.347 1.00 0.00 N ATOM 837 CA ALA A 56 2.985 -1.195 -5.893 1.00 0.00 C ATOM 838 C ALA A 56 4.443 -1.591 -5.688 1.00 0.00 C ATOM 839 O ALA A 56 4.776 -2.304 -4.741 1.00 0.00 O ATOM 840 CB ALA A 56 2.316 -2.132 -6.887 1.00 0.00 C ATOM 0 H ALA A 56 2.339 0.306 -7.206 1.00 0.00 H new ATOM 0 HA ALA A 56 2.475 -1.278 -4.933 1.00 0.00 H new ATOM 0 HB1 ALA A 56 2.405 -3.160 -6.535 1.00 0.00 H new ATOM 0 HB2 ALA A 56 1.262 -1.871 -6.981 1.00 0.00 H new ATOM 0 HB3 ALA A 56 2.801 -2.038 -7.859 1.00 0.00 H new ATOM 846 N SER A 57 5.310 -1.125 -6.582 1.00 0.00 N ATOM 847 CA SER A 57 6.732 -1.435 -6.501 1.00 0.00 C ATOM 848 C SER A 57 7.293 -1.062 -5.132 1.00 0.00 C ATOM 849 O SER A 57 8.105 -1.791 -4.562 1.00 0.00 O ATOM 850 CB SER A 57 7.500 -0.694 -7.598 1.00 0.00 C ATOM 851 OG SER A 57 8.712 -1.359 -7.909 1.00 0.00 O ATOM 0 H SER A 57 5.052 -0.532 -7.370 1.00 0.00 H new ATOM 0 HA SER A 57 6.853 -2.509 -6.643 1.00 0.00 H new ATOM 0 HB2 SER A 57 6.882 -0.620 -8.493 1.00 0.00 H new ATOM 0 HB3 SER A 57 7.713 0.324 -7.273 1.00 0.00 H new ATOM 0 HG SER A 57 9.183 -0.867 -8.613 1.00 0.00 H new ATOM 857 N SER A 58 6.853 0.078 -4.610 1.00 0.00 N ATOM 858 CA SER A 58 7.312 0.550 -3.309 1.00 0.00 C ATOM 859 C SER A 58 6.927 -0.432 -2.207 1.00 0.00 C ATOM 860 O SER A 58 7.625 -0.559 -1.201 1.00 0.00 O ATOM 861 CB SER A 58 6.724 1.930 -3.007 1.00 0.00 C ATOM 862 OG SER A 58 7.458 2.951 -3.659 1.00 0.00 O ATOM 0 H SER A 58 6.179 0.692 -5.068 1.00 0.00 H new ATOM 0 HA SER A 58 8.399 0.625 -3.340 1.00 0.00 H new ATOM 0 HB2 SER A 58 5.683 1.964 -3.329 1.00 0.00 H new ATOM 0 HB3 SER A 58 6.730 2.104 -1.931 1.00 0.00 H new ATOM 0 HG SER A 58 7.166 3.826 -3.328 1.00 0.00 H new ATOM 868 N VAL A 59 5.810 -1.125 -2.404 1.00 0.00 N ATOM 869 CA VAL A 59 5.331 -2.097 -1.429 1.00 0.00 C ATOM 870 C VAL A 59 5.440 -3.518 -1.970 1.00 0.00 C ATOM 871 O VAL A 59 5.826 -3.727 -3.119 1.00 0.00 O ATOM 872 CB VAL A 59 3.868 -1.821 -1.033 1.00 0.00 C ATOM 873 CG1 VAL A 59 3.706 -0.386 -0.554 1.00 0.00 C ATOM 874 CG2 VAL A 59 2.937 -2.110 -2.201 1.00 0.00 C ATOM 0 H VAL A 59 5.220 -1.031 -3.231 1.00 0.00 H new ATOM 0 HA VAL A 59 5.963 -1.998 -0.547 1.00 0.00 H new ATOM 0 HB VAL A 59 3.600 -2.485 -0.211 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.666 -0.210 -0.279 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.345 -0.218 0.313 1.00 0.00 H new ATOM 0 HG13 VAL A 59 3.991 0.299 -1.353 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.908 -1.910 -1.904 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.202 -1.472 -3.044 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.033 -3.156 -2.493 1.00 0.00 H new ATOM 884 N GLU A 60 5.096 -4.492 -1.133 1.00 0.00 N ATOM 885 CA GLU A 60 5.155 -5.894 -1.529 1.00 0.00 C ATOM 886 C GLU A 60 3.971 -6.671 -0.961 1.00 0.00 C ATOM 887 O GLU A 60 3.664 -6.575 0.228 1.00 0.00 O ATOM 888 CB GLU A 60 6.467 -6.525 -1.056 1.00 0.00 C ATOM 889 CG GLU A 60 7.596 -6.412 -2.067 1.00 0.00 C ATOM 890 CD GLU A 60 7.602 -7.555 -3.064 1.00 0.00 C ATOM 891 OE1 GLU A 60 6.508 -8.048 -3.410 1.00 0.00 O ATOM 892 OE2 GLU A 60 8.703 -7.956 -3.498 1.00 0.00 O ATOM 0 H GLU A 60 4.774 -4.336 -0.178 1.00 0.00 H new ATOM 0 HA GLU A 60 5.109 -5.940 -2.617 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.775 -6.048 -0.125 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.294 -7.578 -0.833 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.505 -5.467 -2.603 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.550 -6.389 -1.540 1.00 0.00 H new ATOM 899 N VAL A 61 3.308 -7.440 -1.819 1.00 0.00 N ATOM 900 CA VAL A 61 2.158 -8.233 -1.404 1.00 0.00 C ATOM 901 C VAL A 61 2.598 -9.521 -0.718 1.00 0.00 C ATOM 902 O VAL A 61 1.796 -10.435 -0.517 1.00 0.00 O ATOM 903 CB VAL A 61 1.256 -8.585 -2.602 1.00 0.00 C ATOM 904 CG1 VAL A 61 -0.149 -8.925 -2.132 1.00 0.00 C ATOM 905 CG2 VAL A 61 1.230 -7.439 -3.602 1.00 0.00 C ATOM 0 H VAL A 61 3.548 -7.530 -2.806 1.00 0.00 H new ATOM 0 HA VAL A 61 1.592 -7.624 -0.699 1.00 0.00 H new ATOM 0 HB VAL A 61 1.668 -9.463 -3.099 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.771 -9.171 -2.993 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.110 -9.780 -1.457 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.575 -8.069 -1.609 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.588 -7.704 -4.442 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.843 -6.542 -3.118 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.241 -7.248 -3.963 1.00 0.00 H new ATOM 915 N ILE A 62 3.876 -9.588 -0.360 1.00 0.00 N ATOM 916 CA ILE A 62 4.422 -10.764 0.306 1.00 0.00 C ATOM 917 C ILE A 62 3.942 -10.850 1.751 1.00 0.00 C ATOM 918 O ILE A 62 3.825 -11.939 2.313 1.00 0.00 O ATOM 919 CB ILE A 62 5.962 -10.757 0.287 1.00 0.00 C ATOM 920 CG1 ILE A 62 6.497 -9.544 1.050 1.00 0.00 C ATOM 921 CG2 ILE A 62 6.474 -10.757 -1.145 1.00 0.00 C ATOM 922 CD1 ILE A 62 6.699 -9.800 2.528 1.00 0.00 C ATOM 0 H ILE A 62 4.553 -8.842 -0.520 1.00 0.00 H new ATOM 0 HA ILE A 62 4.064 -11.634 -0.245 1.00 0.00 H new ATOM 0 HB ILE A 62 6.321 -11.660 0.780 1.00 0.00 H new ATOM 0 HG12 ILE A 62 7.446 -9.238 0.610 1.00 0.00 H new ATOM 0 HG13 ILE A 62 5.804 -8.712 0.925 1.00 0.00 H new ATOM 0 HG21 ILE A 62 7.564 -10.752 -1.142 1.00 0.00 H new ATOM 0 HG22 ILE A 62 6.117 -11.649 -1.659 1.00 0.00 H new ATOM 0 HG23 ILE A 62 6.109 -9.870 -1.662 1.00 0.00 H new ATOM 0 HD11 ILE A 62 7.080 -8.897 3.005 1.00 0.00 H new ATOM 0 HD12 ILE A 62 5.748 -10.077 2.983 1.00 0.00 H new ATOM 0 HD13 ILE A 62 7.415 -10.611 2.662 1.00 0.00 H new