USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 498 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 52 SER OG : rot 49:sc= 0.443 USER MOD Set 1.2: A 68 ASN : amide:sc= -7.36! C(o=-6.9!,f=-9.2!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0514 USER MOD Single : A 48 SER OG : rot 90:sc= -1.41! USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -3.04 K(o=-3,f=-3.8) USER MOD Single : A 55 THR OG1 : rot 180:sc=-0.00754 USER MOD Single : A 59 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 60 ASN : amide:sc= -0.0402 X(o=-0.04,f=0.34) USER MOD Single : A 61 LYS NZ :NH3+ -130:sc= -0.165 (180deg=-1.73!) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 MET CE :methyl -140:sc= 0 (180deg=-0.0537) USER MOD Single : B 78 SER OG : rot 180:sc= 0 USER MOD Single : B 82 SER OG : rot 180:sc= 0.0484 USER MOD Single : B 83 THR OG1 : rot -130:sc= -0.657 USER MOD Single : B 84 LYS NZ :NH3+ -174:sc= 0.391 (180deg=0.371) USER MOD ----------------------------------------------------------------- ATOM 50 N ARG A 19 -8.333 -5.432 2.832 1.00 0.00 N ATOM 51 CA ARG A 19 -7.552 -5.418 1.599 1.00 0.00 C ATOM 52 C ARG A 19 -7.608 -4.045 0.933 1.00 0.00 C ATOM 53 O ARG A 19 -7.932 -3.930 -0.249 1.00 0.00 O ATOM 54 CB ARG A 19 -8.065 -6.491 0.634 1.00 0.00 C ATOM 55 CG ARG A 19 -9.573 -6.682 0.677 1.00 0.00 C ATOM 56 CD ARG A 19 -9.985 -8.026 0.094 1.00 0.00 C ATOM 57 NE ARG A 19 -11.368 -8.366 0.426 1.00 0.00 N ATOM 58 CZ ARG A 19 -11.924 -9.544 0.158 1.00 0.00 C ATOM 59 NH1 ARG A 19 -11.223 -10.490 -0.454 1.00 0.00 N ATOM 60 NH2 ARG A 19 -13.183 -9.778 0.499 1.00 0.00 N ATOM 0 HA ARG A 19 -6.514 -5.634 1.852 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.770 -6.225 -0.381 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.581 -7.439 0.868 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.920 -6.610 1.708 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.058 -5.880 0.121 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.867 -8.003 -0.989 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.320 -8.804 0.470 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.939 -7.659 0.890 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.254 -10.315 -0.721 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.653 -11.392 -0.658 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.727 -9.054 0.968 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.608 -10.682 0.293 1.00 0.00 H new ATOM 74 N TRP A 20 -7.302 -3.003 1.704 1.00 0.00 N ATOM 75 CA TRP A 20 -7.325 -1.636 1.200 1.00 0.00 C ATOM 76 C TRP A 20 -6.177 -0.829 1.787 1.00 0.00 C ATOM 77 O TRP A 20 -5.643 -1.174 2.839 1.00 0.00 O ATOM 78 CB TRP A 20 -8.667 -0.983 1.528 1.00 0.00 C ATOM 79 CG TRP A 20 -9.793 -1.640 0.807 1.00 0.00 C ATOM 80 CD1 TRP A 20 -10.479 -2.747 1.206 1.00 0.00 C ATOM 81 CD2 TRP A 20 -10.343 -1.250 -0.452 1.00 0.00 C ATOM 82 NE1 TRP A 20 -11.425 -3.076 0.264 1.00 0.00 N ATOM 83 CE2 TRP A 20 -11.361 -2.166 -0.763 1.00 0.00 C ATOM 84 CE3 TRP A 20 -10.073 -0.210 -1.347 1.00 0.00 C ATOM 85 CZ2 TRP A 20 -12.108 -2.075 -1.936 1.00 0.00 C ATOM 86 CZ3 TRP A 20 -10.817 -0.119 -2.507 1.00 0.00 C ATOM 87 CH2 TRP A 20 -11.823 -1.049 -2.793 1.00 0.00 C ATOM 0 H TRP A 20 -7.034 -3.083 2.685 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.202 -1.659 0.117 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -8.844 -1.035 2.602 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.632 0.073 1.262 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -10.306 -3.286 2.126 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -12.068 -3.866 0.319 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.296 0.510 -1.135 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -12.885 -2.791 -2.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -10.619 0.682 -3.204 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -12.386 -0.954 -3.710 1.00 0.00 H new ATOM 98 N ALA A 21 -5.784 0.234 1.098 1.00 0.00 N ATOM 99 CA ALA A 21 -4.701 1.071 1.562 1.00 0.00 C ATOM 100 C ALA A 21 -5.096 2.537 1.488 1.00 0.00 C ATOM 101 O ALA A 21 -5.104 3.132 0.411 1.00 0.00 O ATOM 102 CB ALA A 21 -3.455 0.818 0.732 1.00 0.00 C ATOM 0 H ALA A 21 -6.203 0.532 0.217 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.487 0.823 2.602 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.645 1.453 1.089 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.163 -0.228 0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.662 1.047 -0.313 1.00 0.00 H new ATOM 108 N ARG A 22 -5.400 3.121 2.638 1.00 0.00 N ATOM 109 CA ARG A 22 -5.765 4.524 2.689 1.00 0.00 C ATOM 110 C ARG A 22 -4.639 5.309 3.330 1.00 0.00 C ATOM 111 O ARG A 22 -4.373 5.186 4.527 1.00 0.00 O ATOM 112 CB ARG A 22 -7.077 4.726 3.453 1.00 0.00 C ATOM 113 CG ARG A 22 -7.353 6.174 3.828 1.00 0.00 C ATOM 114 CD ARG A 22 -8.760 6.344 4.381 1.00 0.00 C ATOM 115 NE ARG A 22 -9.565 7.249 3.564 1.00 0.00 N ATOM 116 CZ ARG A 22 -9.438 8.574 3.585 1.00 0.00 C ATOM 117 NH1 ARG A 22 -8.540 9.145 4.376 1.00 0.00 N ATOM 118 NH2 ARG A 22 -10.211 9.327 2.813 1.00 0.00 N ATOM 0 H ARG A 22 -5.401 2.647 3.541 1.00 0.00 H new ATOM 0 HA ARG A 22 -5.923 4.887 1.674 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.902 4.355 2.845 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.054 4.123 4.361 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.626 6.504 4.570 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.225 6.809 2.952 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -9.249 5.371 4.433 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.705 6.728 5.400 1.00 0.00 H new ATOM 0 HE ARG A 22 -10.264 6.843 2.942 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -7.944 8.569 4.970 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.445 10.160 4.390 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.903 8.891 2.203 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.114 10.342 2.829 1.00 0.00 H new ATOM 132 N ALA A 23 -3.962 6.091 2.509 1.00 0.00 N ATOM 133 CA ALA A 23 -2.830 6.885 2.959 1.00 0.00 C ATOM 134 C ALA A 23 -3.257 8.130 3.721 1.00 0.00 C ATOM 135 O ALA A 23 -4.071 8.916 3.244 1.00 0.00 O ATOM 136 CB ALA A 23 -1.964 7.271 1.770 1.00 0.00 C ATOM 0 H ALA A 23 -4.178 6.194 1.518 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.256 6.268 3.651 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.118 7.866 2.114 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.598 6.370 1.278 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.555 7.855 1.064 1.00 0.00 H new ATOM 142 N LEU A 24 -2.665 8.314 4.896 1.00 0.00 N ATOM 143 CA LEU A 24 -2.936 9.482 5.723 1.00 0.00 C ATOM 144 C LEU A 24 -1.837 10.505 5.475 1.00 0.00 C ATOM 145 O LEU A 24 -1.977 11.692 5.771 1.00 0.00 O ATOM 146 CB LEU A 24 -2.988 9.097 7.204 1.00 0.00 C ATOM 147 CG LEU A 24 -3.483 7.676 7.488 1.00 0.00 C ATOM 148 CD1 LEU A 24 -3.257 7.312 8.946 1.00 0.00 C ATOM 149 CD2 LEU A 24 -4.956 7.542 7.128 1.00 0.00 C ATOM 0 H LEU A 24 -1.990 7.664 5.298 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.906 9.905 5.461 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.990 9.209 7.628 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.636 9.802 7.724 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.912 6.984 6.869 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.615 6.299 9.128 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.193 7.367 9.174 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.801 8.009 9.584 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.290 6.526 7.336 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.541 8.245 7.721 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.093 7.759 6.069 1.00 0.00 H new ATOM 161 N TYR A 25 -0.748 10.005 4.903 1.00 0.00 N ATOM 162 CA TYR A 25 0.415 10.808 4.557 1.00 0.00 C ATOM 163 C TYR A 25 0.922 10.383 3.184 1.00 0.00 C ATOM 164 O TYR A 25 0.354 9.482 2.566 1.00 0.00 O ATOM 165 CB TYR A 25 1.533 10.649 5.596 1.00 0.00 C ATOM 166 CG TYR A 25 1.087 10.040 6.907 1.00 0.00 C ATOM 167 CD1 TYR A 25 1.113 8.665 7.099 1.00 0.00 C ATOM 168 CD2 TYR A 25 0.646 10.841 7.953 1.00 0.00 C ATOM 169 CE1 TYR A 25 0.711 8.104 8.297 1.00 0.00 C ATOM 170 CE2 TYR A 25 0.244 10.288 9.155 1.00 0.00 C ATOM 171 CZ TYR A 25 0.279 8.920 9.321 1.00 0.00 C ATOM 172 OH TYR A 25 -0.120 8.365 10.516 1.00 0.00 O ATOM 0 H TYR A 25 -0.648 9.018 4.664 1.00 0.00 H new ATOM 0 HA TYR A 25 0.121 11.857 4.541 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.322 10.028 5.171 1.00 0.00 H new ATOM 0 HB3 TYR A 25 1.970 11.628 5.794 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.453 8.023 6.299 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.617 11.913 7.825 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.735 7.032 8.430 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -0.095 10.924 9.959 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.394 9.076 11.132 1.00 0.00 H new ATOM 182 N ASP A 26 1.977 11.035 2.707 1.00 0.00 N ATOM 183 CA ASP A 26 2.555 10.721 1.400 1.00 0.00 C ATOM 184 C ASP A 26 2.818 9.218 1.241 1.00 0.00 C ATOM 185 O ASP A 26 2.471 8.413 2.105 1.00 0.00 O ATOM 186 CB ASP A 26 3.855 11.500 1.197 1.00 0.00 C ATOM 187 CG ASP A 26 3.867 12.275 -0.105 1.00 0.00 C ATOM 188 OD1 ASP A 26 3.870 11.633 -1.177 1.00 0.00 O ATOM 189 OD2 ASP A 26 3.873 13.523 -0.054 1.00 0.00 O ATOM 0 H ASP A 26 2.452 11.787 3.206 1.00 0.00 H new ATOM 0 HA ASP A 26 1.831 11.016 0.641 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.995 12.190 2.029 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.697 10.807 1.212 1.00 0.00 H new ATOM 194 N PHE A 27 3.419 8.847 0.118 1.00 0.00 N ATOM 195 CA PHE A 27 3.709 7.445 -0.175 1.00 0.00 C ATOM 196 C PHE A 27 5.175 7.091 0.081 1.00 0.00 C ATOM 197 O PHE A 27 6.069 7.917 -0.106 1.00 0.00 O ATOM 198 CB PHE A 27 3.364 7.145 -1.630 1.00 0.00 C ATOM 199 CG PHE A 27 4.305 7.788 -2.607 1.00 0.00 C ATOM 200 CD1 PHE A 27 4.088 9.082 -3.052 1.00 0.00 C ATOM 201 CD2 PHE A 27 5.407 7.097 -3.077 1.00 0.00 C ATOM 202 CE1 PHE A 27 4.956 9.676 -3.948 1.00 0.00 C ATOM 203 CE2 PHE A 27 6.279 7.684 -3.974 1.00 0.00 C ATOM 204 CZ PHE A 27 6.052 8.976 -4.411 1.00 0.00 C ATOM 0 H PHE A 27 3.717 9.498 -0.609 1.00 0.00 H new ATOM 0 HA PHE A 27 3.099 6.838 0.495 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.373 6.066 -1.783 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.349 7.487 -1.834 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.231 9.633 -2.694 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.588 6.087 -2.739 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.777 10.686 -4.286 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.137 7.134 -4.333 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.731 9.437 -5.113 1.00 0.00 H new ATOM 214 N GLU A 28 5.406 5.849 0.508 1.00 0.00 N ATOM 215 CA GLU A 28 6.755 5.363 0.790 1.00 0.00 C ATOM 216 C GLU A 28 7.313 4.563 -0.382 1.00 0.00 C ATOM 217 O GLU A 28 8.335 3.891 -0.250 1.00 0.00 O ATOM 218 CB GLU A 28 6.749 4.476 2.031 1.00 0.00 C ATOM 219 CG GLU A 28 6.186 5.156 3.261 1.00 0.00 C ATOM 220 CD GLU A 28 7.213 5.306 4.365 1.00 0.00 C ATOM 221 OE1 GLU A 28 7.556 4.286 5.000 1.00 0.00 O ATOM 222 OE2 GLU A 28 7.675 6.443 4.596 1.00 0.00 O ATOM 0 H GLU A 28 4.672 5.159 0.666 1.00 0.00 H new ATOM 0 HA GLU A 28 7.387 6.235 0.957 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.166 3.579 1.823 1.00 0.00 H new ATOM 0 HB3 GLU A 28 7.768 4.152 2.240 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.807 6.140 2.986 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.338 4.581 3.634 1.00 0.00 H new ATOM 229 N ALA A 29 6.634 4.623 -1.520 1.00 0.00 N ATOM 230 CA ALA A 29 7.071 3.885 -2.700 1.00 0.00 C ATOM 231 C ALA A 29 8.349 4.474 -3.287 1.00 0.00 C ATOM 232 O ALA A 29 8.324 5.517 -3.940 1.00 0.00 O ATOM 233 CB ALA A 29 5.969 3.861 -3.748 1.00 0.00 C ATOM 0 H ALA A 29 5.784 5.171 -1.652 1.00 0.00 H new ATOM 0 HA ALA A 29 7.288 2.863 -2.391 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.310 3.307 -4.622 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.084 3.377 -3.334 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.722 4.882 -4.039 1.00 0.00 H new ATOM 239 N LEU A 30 9.469 3.792 -3.057 1.00 0.00 N ATOM 240 CA LEU A 30 10.758 4.242 -3.570 1.00 0.00 C ATOM 241 C LEU A 30 11.277 3.289 -4.641 1.00 0.00 C ATOM 242 O LEU A 30 12.286 3.561 -5.291 1.00 0.00 O ATOM 243 CB LEU A 30 11.784 4.353 -2.436 1.00 0.00 C ATOM 244 CG LEU A 30 11.196 4.486 -1.029 1.00 0.00 C ATOM 245 CD1 LEU A 30 12.227 4.096 0.020 1.00 0.00 C ATOM 246 CD2 LEU A 30 10.702 5.905 -0.790 1.00 0.00 C ATOM 0 H LEU A 30 9.508 2.926 -2.519 1.00 0.00 H new ATOM 0 HA LEU A 30 10.614 5.227 -4.015 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.425 3.472 -2.462 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.421 5.216 -2.628 1.00 0.00 H new ATOM 0 HG LEU A 30 10.347 3.807 -0.945 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.791 4.197 1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.534 3.062 -0.138 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.096 4.749 -0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.287 5.981 0.215 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.534 6.602 -0.893 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.931 6.150 -1.520 1.00 0.00 H new ATOM 258 N GLU A 31 10.584 2.166 -4.817 1.00 0.00 N ATOM 259 CA GLU A 31 10.985 1.172 -5.810 1.00 0.00 C ATOM 260 C GLU A 31 10.135 1.270 -7.074 1.00 0.00 C ATOM 261 O GLU A 31 9.077 1.901 -7.079 1.00 0.00 O ATOM 262 CB GLU A 31 10.887 -0.239 -5.227 1.00 0.00 C ATOM 263 CG GLU A 31 12.205 -0.996 -5.242 1.00 0.00 C ATOM 264 CD GLU A 31 12.149 -2.251 -6.092 1.00 0.00 C ATOM 265 OE1 GLU A 31 11.283 -3.110 -5.827 1.00 0.00 O ATOM 266 OE2 GLU A 31 12.974 -2.375 -7.021 1.00 0.00 O ATOM 0 H GLU A 31 9.747 1.922 -4.288 1.00 0.00 H new ATOM 0 HA GLU A 31 12.021 1.378 -6.079 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.526 -0.175 -4.201 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.146 -0.805 -5.791 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.991 -0.342 -5.619 1.00 0.00 H new ATOM 0 HG3 GLU A 31 12.476 -1.265 -4.221 1.00 0.00 H new ATOM 273 N GLU A 32 10.618 0.651 -8.146 1.00 0.00 N ATOM 274 CA GLU A 32 9.929 0.665 -9.426 1.00 0.00 C ATOM 275 C GLU A 32 8.733 -0.290 -9.438 1.00 0.00 C ATOM 276 O GLU A 32 7.728 -0.026 -10.098 1.00 0.00 O ATOM 277 CB GLU A 32 10.922 0.307 -10.538 1.00 0.00 C ATOM 278 CG GLU A 32 10.713 -1.069 -11.153 1.00 0.00 C ATOM 279 CD GLU A 32 11.415 -1.225 -12.487 1.00 0.00 C ATOM 280 OE1 GLU A 32 11.324 -0.297 -13.319 1.00 0.00 O ATOM 281 OE2 GLU A 32 12.056 -2.276 -12.701 1.00 0.00 O ATOM 0 H GLU A 32 11.494 0.129 -8.150 1.00 0.00 H new ATOM 0 HA GLU A 32 9.536 1.667 -9.596 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.852 1.057 -11.326 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.934 0.361 -10.135 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.078 -1.830 -10.463 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.646 -1.245 -11.286 1.00 0.00 H new ATOM 288 N ASP A 33 8.850 -1.401 -8.715 1.00 0.00 N ATOM 289 CA ASP A 33 7.776 -2.390 -8.659 1.00 0.00 C ATOM 290 C ASP A 33 6.746 -2.030 -7.596 1.00 0.00 C ATOM 291 O ASP A 33 5.942 -2.870 -7.192 1.00 0.00 O ATOM 292 CB ASP A 33 8.346 -3.780 -8.375 1.00 0.00 C ATOM 293 CG ASP A 33 8.120 -4.748 -9.521 1.00 0.00 C ATOM 294 OD1 ASP A 33 7.582 -4.319 -10.564 1.00 0.00 O ATOM 295 OD2 ASP A 33 8.482 -5.934 -9.377 1.00 0.00 O ATOM 0 H ASP A 33 9.674 -1.639 -8.162 1.00 0.00 H new ATOM 0 HA ASP A 33 7.280 -2.395 -9.630 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.415 -3.697 -8.179 1.00 0.00 H new ATOM 0 HB3 ASP A 33 7.887 -4.179 -7.471 1.00 0.00 H new ATOM 300 N GLU A 34 6.775 -0.782 -7.143 1.00 0.00 N ATOM 301 CA GLU A 34 5.843 -0.323 -6.121 1.00 0.00 C ATOM 302 C GLU A 34 4.883 0.723 -6.675 1.00 0.00 C ATOM 303 O GLU A 34 4.942 1.079 -7.852 1.00 0.00 O ATOM 304 CB GLU A 34 6.608 0.253 -4.930 1.00 0.00 C ATOM 305 CG GLU A 34 7.520 -0.754 -4.250 1.00 0.00 C ATOM 306 CD GLU A 34 8.435 -0.114 -3.224 1.00 0.00 C ATOM 307 OE1 GLU A 34 8.342 1.116 -3.029 1.00 0.00 O ATOM 308 OE2 GLU A 34 9.246 -0.844 -2.617 1.00 0.00 O ATOM 0 H GLU A 34 7.432 -0.072 -7.466 1.00 0.00 H new ATOM 0 HA GLU A 34 5.257 -1.182 -5.793 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.204 1.101 -5.267 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.894 0.635 -4.200 1.00 0.00 H new ATOM 0 HG2 GLU A 34 6.913 -1.518 -3.764 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.123 -1.259 -5.004 1.00 0.00 H new ATOM 315 N LEU A 35 4.000 1.210 -5.810 1.00 0.00 N ATOM 316 CA LEU A 35 3.021 2.219 -6.189 1.00 0.00 C ATOM 317 C LEU A 35 2.992 3.340 -5.156 1.00 0.00 C ATOM 318 O LEU A 35 3.069 3.088 -3.954 1.00 0.00 O ATOM 319 CB LEU A 35 1.633 1.580 -6.316 1.00 0.00 C ATOM 320 CG LEU A 35 0.451 2.544 -6.194 1.00 0.00 C ATOM 321 CD1 LEU A 35 -0.197 2.764 -7.551 1.00 0.00 C ATOM 322 CD2 LEU A 35 -0.565 2.010 -5.195 1.00 0.00 C ATOM 0 H LEU A 35 3.943 0.919 -4.834 1.00 0.00 H new ATOM 0 HA LEU A 35 3.305 2.641 -7.153 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.571 1.077 -7.281 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.534 0.812 -5.549 1.00 0.00 H new ATOM 0 HG LEU A 35 0.820 3.503 -5.831 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -1.036 3.452 -7.446 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.535 3.186 -8.240 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -0.555 1.812 -7.942 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.400 2.706 -5.118 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.931 1.040 -5.531 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.093 1.901 -4.219 1.00 0.00 H new ATOM 334 N GLY A 36 2.891 4.576 -5.631 1.00 0.00 N ATOM 335 CA GLY A 36 2.869 5.709 -4.730 1.00 0.00 C ATOM 336 C GLY A 36 1.542 6.442 -4.716 1.00 0.00 C ATOM 337 O GLY A 36 1.016 6.816 -5.763 1.00 0.00 O ATOM 0 H GLY A 36 2.824 4.812 -6.621 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.097 5.366 -3.721 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.657 6.406 -5.015 1.00 0.00 H new ATOM 341 N PHE A 37 1.011 6.655 -3.515 1.00 0.00 N ATOM 342 CA PHE A 37 -0.254 7.359 -3.341 1.00 0.00 C ATOM 343 C PHE A 37 -0.028 8.707 -2.665 1.00 0.00 C ATOM 344 O PHE A 37 1.110 9.124 -2.455 1.00 0.00 O ATOM 345 CB PHE A 37 -1.228 6.533 -2.498 1.00 0.00 C ATOM 346 CG PHE A 37 -0.567 5.551 -1.572 1.00 0.00 C ATOM 347 CD1 PHE A 37 0.318 5.984 -0.598 1.00 0.00 C ATOM 348 CD2 PHE A 37 -0.839 4.196 -1.669 1.00 0.00 C ATOM 349 CE1 PHE A 37 0.922 5.086 0.259 1.00 0.00 C ATOM 350 CE2 PHE A 37 -0.241 3.292 -0.813 1.00 0.00 C ATOM 351 CZ PHE A 37 0.641 3.737 0.153 1.00 0.00 C ATOM 0 H PHE A 37 1.442 6.347 -2.643 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.683 7.516 -4.331 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.845 7.211 -1.909 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.898 5.991 -3.165 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.538 7.037 -0.508 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -1.527 3.842 -2.423 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.613 5.437 1.011 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.463 2.238 -0.899 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.110 3.032 0.824 1.00 0.00 H new ATOM 361 N ARG A 38 -1.121 9.382 -2.323 1.00 0.00 N ATOM 362 CA ARG A 38 -1.038 10.681 -1.662 1.00 0.00 C ATOM 363 C ARG A 38 -1.919 10.723 -0.418 1.00 0.00 C ATOM 364 O ARG A 38 -2.715 9.815 -0.181 1.00 0.00 O ATOM 365 CB ARG A 38 -1.445 11.795 -2.625 1.00 0.00 C ATOM 366 CG ARG A 38 -0.789 11.684 -3.991 1.00 0.00 C ATOM 367 CD ARG A 38 -0.595 13.048 -4.630 1.00 0.00 C ATOM 368 NE ARG A 38 -1.519 13.265 -5.739 1.00 0.00 N ATOM 369 CZ ARG A 38 -2.149 14.413 -5.962 1.00 0.00 C ATOM 370 NH1 ARG A 38 -1.942 15.455 -5.169 1.00 0.00 N ATOM 371 NH2 ARG A 38 -2.988 14.520 -6.984 1.00 0.00 N ATOM 0 H ARG A 38 -2.072 9.053 -2.492 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.003 10.834 -1.355 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.528 11.780 -2.748 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.187 12.758 -2.184 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.176 11.187 -3.893 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.404 11.061 -4.641 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.740 13.825 -3.879 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.430 13.139 -4.989 1.00 0.00 H new ATOM 0 HE ARG A 38 -1.691 12.490 -6.380 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.296 15.378 -4.383 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -2.428 16.334 -5.345 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -3.149 13.721 -7.598 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.472 15.401 -7.156 1.00 0.00 H new ATOM 385 N SER A 39 -1.770 11.784 0.373 1.00 0.00 N ATOM 386 CA SER A 39 -2.555 11.948 1.593 1.00 0.00 C ATOM 387 C SER A 39 -4.048 11.835 1.298 1.00 0.00 C ATOM 388 O SER A 39 -4.531 12.338 0.283 1.00 0.00 O ATOM 389 CB SER A 39 -2.252 13.300 2.241 1.00 0.00 C ATOM 390 OG SER A 39 -1.920 14.272 1.265 1.00 0.00 O ATOM 0 H SER A 39 -1.113 12.542 0.190 1.00 0.00 H new ATOM 0 HA SER A 39 -2.278 11.152 2.284 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.118 13.635 2.812 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.428 13.192 2.946 1.00 0.00 H new ATOM 0 HG SER A 39 -1.733 15.127 1.705 1.00 0.00 H new ATOM 396 N GLY A 40 -4.771 11.171 2.195 1.00 0.00 N ATOM 397 CA GLY A 40 -6.201 10.996 2.025 1.00 0.00 C ATOM 398 C GLY A 40 -6.561 10.335 0.707 1.00 0.00 C ATOM 399 O GLY A 40 -7.315 10.897 -0.088 1.00 0.00 O ATOM 0 H GLY A 40 -4.388 10.749 3.041 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.589 10.393 2.846 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.691 11.968 2.084 1.00 0.00 H new ATOM 403 N GLU A 41 -6.024 9.140 0.473 1.00 0.00 N ATOM 404 CA GLU A 41 -6.300 8.408 -0.759 1.00 0.00 C ATOM 405 C GLU A 41 -6.566 6.934 -0.478 1.00 0.00 C ATOM 406 O GLU A 41 -5.816 6.286 0.250 1.00 0.00 O ATOM 407 CB GLU A 41 -5.130 8.544 -1.733 1.00 0.00 C ATOM 408 CG GLU A 41 -5.010 9.926 -2.354 1.00 0.00 C ATOM 409 CD GLU A 41 -5.988 10.139 -3.495 1.00 0.00 C ATOM 410 OE1 GLU A 41 -5.728 9.624 -4.603 1.00 0.00 O ATOM 411 OE2 GLU A 41 -7.014 10.818 -3.280 1.00 0.00 O ATOM 0 H GLU A 41 -5.397 8.660 1.119 1.00 0.00 H new ATOM 0 HA GLU A 41 -7.195 8.840 -1.208 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.203 8.309 -1.209 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -5.243 7.807 -2.528 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.182 10.681 -1.587 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.993 10.069 -2.720 1.00 0.00 H new ATOM 418 N VAL A 42 -7.638 6.410 -1.067 1.00 0.00 N ATOM 419 CA VAL A 42 -8.005 5.010 -0.887 1.00 0.00 C ATOM 420 C VAL A 42 -7.474 4.156 -2.031 1.00 0.00 C ATOM 421 O VAL A 42 -7.569 4.535 -3.199 1.00 0.00 O ATOM 422 CB VAL A 42 -9.533 4.834 -0.799 1.00 0.00 C ATOM 423 CG1 VAL A 42 -9.885 3.434 -0.318 1.00 0.00 C ATOM 424 CG2 VAL A 42 -10.140 5.889 0.112 1.00 0.00 C ATOM 0 H VAL A 42 -8.268 6.935 -1.673 1.00 0.00 H new ATOM 0 HA VAL A 42 -7.556 4.683 0.051 1.00 0.00 H new ATOM 0 HB VAL A 42 -9.953 4.964 -1.796 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -10.969 3.330 -0.263 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -9.485 2.698 -1.016 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -9.454 3.269 0.669 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -11.220 5.749 0.162 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -9.715 5.795 1.111 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -9.921 6.881 -0.283 1.00 0.00 H new ATOM 434 N VAL A 43 -6.916 2.999 -1.688 1.00 0.00 N ATOM 435 CA VAL A 43 -6.368 2.088 -2.684 1.00 0.00 C ATOM 436 C VAL A 43 -6.905 0.674 -2.480 1.00 0.00 C ATOM 437 O VAL A 43 -7.080 0.228 -1.348 1.00 0.00 O ATOM 438 CB VAL A 43 -4.824 2.059 -2.625 1.00 0.00 C ATOM 439 CG1 VAL A 43 -4.263 0.934 -3.484 1.00 0.00 C ATOM 440 CG2 VAL A 43 -4.251 3.399 -3.058 1.00 0.00 C ATOM 0 H VAL A 43 -6.832 2.671 -0.726 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.678 2.454 -3.663 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.529 1.871 -1.593 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.175 0.938 -3.423 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.643 -0.022 -3.125 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.569 1.080 -4.520 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.163 3.362 -3.011 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.563 3.615 -4.080 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.616 4.183 -2.394 1.00 0.00 H new ATOM 450 N GLU A 44 -7.157 -0.027 -3.578 1.00 0.00 N ATOM 451 CA GLU A 44 -7.663 -1.392 -3.505 1.00 0.00 C ATOM 452 C GLU A 44 -6.503 -2.379 -3.483 1.00 0.00 C ATOM 453 O GLU A 44 -5.802 -2.551 -4.480 1.00 0.00 O ATOM 454 CB GLU A 44 -8.588 -1.681 -4.687 1.00 0.00 C ATOM 455 CG GLU A 44 -9.317 -3.009 -4.580 1.00 0.00 C ATOM 456 CD GLU A 44 -9.993 -3.405 -5.877 1.00 0.00 C ATOM 457 OE1 GLU A 44 -11.155 -3.001 -6.088 1.00 0.00 O ATOM 458 OE2 GLU A 44 -9.359 -4.118 -6.682 1.00 0.00 O ATOM 0 H GLU A 44 -7.020 0.325 -4.526 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.236 -1.505 -2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -9.322 -0.879 -4.767 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -8.003 -1.671 -5.606 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -8.610 -3.786 -4.291 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -10.064 -2.947 -3.789 1.00 0.00 H new ATOM 465 N VAL A 45 -6.298 -3.020 -2.337 1.00 0.00 N ATOM 466 CA VAL A 45 -5.213 -3.981 -2.186 1.00 0.00 C ATOM 467 C VAL A 45 -5.588 -5.328 -2.784 1.00 0.00 C ATOM 468 O VAL A 45 -6.713 -5.802 -2.621 1.00 0.00 O ATOM 469 CB VAL A 45 -4.826 -4.167 -0.706 1.00 0.00 C ATOM 470 CG1 VAL A 45 -3.682 -5.159 -0.565 1.00 0.00 C ATOM 471 CG2 VAL A 45 -4.455 -2.831 -0.084 1.00 0.00 C ATOM 0 H VAL A 45 -6.868 -2.891 -1.501 1.00 0.00 H new ATOM 0 HA VAL A 45 -4.355 -3.578 -2.724 1.00 0.00 H new ATOM 0 HB VAL A 45 -5.689 -4.569 -0.175 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.427 -5.273 0.489 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -3.985 -6.124 -0.972 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.813 -4.792 -1.111 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.184 -2.979 0.961 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.609 -2.402 -0.621 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -5.306 -2.152 -0.146 1.00 0.00 H new ATOM 481 N LEU A 46 -4.640 -5.931 -3.491 1.00 0.00 N ATOM 482 CA LEU A 46 -4.866 -7.219 -4.132 1.00 0.00 C ATOM 483 C LEU A 46 -3.962 -8.297 -3.541 1.00 0.00 C ATOM 484 O LEU A 46 -3.971 -9.441 -3.994 1.00 0.00 O ATOM 485 CB LEU A 46 -4.624 -7.096 -5.637 1.00 0.00 C ATOM 486 CG LEU A 46 -5.889 -7.061 -6.493 1.00 0.00 C ATOM 487 CD1 LEU A 46 -5.569 -6.587 -7.903 1.00 0.00 C ATOM 488 CD2 LEU A 46 -6.548 -8.432 -6.526 1.00 0.00 C ATOM 0 H LEU A 46 -3.706 -5.547 -3.635 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.900 -7.514 -3.953 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -4.051 -6.188 -5.825 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -4.007 -7.935 -5.960 1.00 0.00 H new ATOM 0 HG LEU A 46 -6.587 -6.354 -6.045 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -6.483 -6.569 -8.497 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -5.143 -5.585 -7.862 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -4.852 -7.268 -8.362 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -7.447 -8.389 -7.140 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -5.855 -9.159 -6.949 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -6.815 -8.732 -5.513 1.00 0.00 H new ATOM 500 N ASP A 47 -3.182 -7.926 -2.529 1.00 0.00 N ATOM 501 CA ASP A 47 -2.274 -8.866 -1.882 1.00 0.00 C ATOM 502 C ASP A 47 -1.894 -8.397 -0.477 1.00 0.00 C ATOM 503 O ASP A 47 -0.730 -8.106 -0.205 1.00 0.00 O ATOM 504 CB ASP A 47 -1.014 -9.048 -2.731 1.00 0.00 C ATOM 505 CG ASP A 47 -0.833 -10.479 -3.197 1.00 0.00 C ATOM 506 OD1 ASP A 47 -1.845 -11.120 -3.554 1.00 0.00 O ATOM 507 OD2 ASP A 47 0.320 -10.958 -3.209 1.00 0.00 O ATOM 0 H ASP A 47 -3.161 -6.983 -2.141 1.00 0.00 H new ATOM 0 HA ASP A 47 -2.790 -9.822 -1.790 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.066 -8.390 -3.598 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.142 -8.744 -2.152 1.00 0.00 H new ATOM 512 N SER A 48 -2.882 -8.340 0.414 1.00 0.00 N ATOM 513 CA SER A 48 -2.644 -7.921 1.793 1.00 0.00 C ATOM 514 C SER A 48 -1.891 -8.985 2.554 1.00 0.00 C ATOM 515 O SER A 48 -1.435 -8.746 3.672 1.00 0.00 O ATOM 516 CB SER A 48 -3.964 -7.607 2.500 1.00 0.00 C ATOM 517 OG SER A 48 -4.914 -7.070 1.596 1.00 0.00 O ATOM 0 H SER A 48 -3.852 -8.578 0.206 1.00 0.00 H new ATOM 0 HA SER A 48 -2.038 -7.016 1.767 1.00 0.00 H new ATOM 0 HB2 SER A 48 -4.362 -8.515 2.953 1.00 0.00 H new ATOM 0 HB3 SER A 48 -3.787 -6.898 3.309 1.00 0.00 H new ATOM 0 HG SER A 48 -5.435 -7.798 1.198 1.00 0.00 H new ATOM 523 N SER A 49 -1.725 -10.156 1.953 1.00 0.00 N ATOM 524 CA SER A 49 -0.984 -11.194 2.627 1.00 0.00 C ATOM 525 C SER A 49 0.484 -10.810 2.624 1.00 0.00 C ATOM 526 O SER A 49 1.117 -10.752 1.571 1.00 0.00 O ATOM 527 CB SER A 49 -1.183 -12.542 1.932 1.00 0.00 C ATOM 528 OG SER A 49 -0.148 -13.448 2.271 1.00 0.00 O ATOM 0 H SER A 49 -2.083 -10.399 1.030 1.00 0.00 H new ATOM 0 HA SER A 49 -1.343 -11.295 3.651 1.00 0.00 H new ATOM 0 HB2 SER A 49 -2.147 -12.963 2.217 1.00 0.00 H new ATOM 0 HB3 SER A 49 -1.205 -12.398 0.852 1.00 0.00 H new ATOM 0 HG SER A 49 -0.299 -14.302 1.815 1.00 0.00 H new ATOM 534 N ASN A 50 0.993 -10.541 3.818 1.00 0.00 N ATOM 535 CA ASN A 50 2.378 -10.133 4.036 1.00 0.00 C ATOM 536 C ASN A 50 2.500 -9.506 5.422 1.00 0.00 C ATOM 537 O ASN A 50 1.489 -9.154 6.032 1.00 0.00 O ATOM 538 CB ASN A 50 2.806 -9.121 2.977 1.00 0.00 C ATOM 539 CG ASN A 50 3.649 -9.730 1.878 1.00 0.00 C ATOM 540 OD1 ASN A 50 4.611 -10.453 2.138 1.00 0.00 O ATOM 541 ND2 ASN A 50 3.285 -9.435 0.635 1.00 0.00 N ATOM 0 H ASN A 50 0.448 -10.600 4.678 1.00 0.00 H new ATOM 0 HA ASN A 50 3.025 -11.007 3.965 1.00 0.00 H new ATOM 0 HB2 ASN A 50 1.918 -8.668 2.536 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.368 -8.319 3.456 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.810 -9.813 -0.154 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.480 -8.831 0.469 1.00 0.00 H new ATOM 548 N PRO A 51 3.721 -9.371 5.963 1.00 0.00 N ATOM 549 CA PRO A 51 3.920 -8.808 7.289 1.00 0.00 C ATOM 550 C PRO A 51 4.170 -7.299 7.299 1.00 0.00 C ATOM 551 O PRO A 51 4.300 -6.705 8.371 1.00 0.00 O ATOM 552 CB PRO A 51 5.159 -9.556 7.766 1.00 0.00 C ATOM 553 CG PRO A 51 5.966 -9.781 6.525 1.00 0.00 C ATOM 554 CD PRO A 51 5.000 -9.781 5.359 1.00 0.00 C ATOM 0 HA PRO A 51 3.034 -8.922 7.914 1.00 0.00 H new ATOM 0 HB2 PRO A 51 5.715 -8.974 8.500 1.00 0.00 H new ATOM 0 HB3 PRO A 51 4.893 -10.500 8.243 1.00 0.00 H new ATOM 0 HG2 PRO A 51 6.714 -8.998 6.405 1.00 0.00 H new ATOM 0 HG3 PRO A 51 6.502 -10.728 6.581 1.00 0.00 H new ATOM 0 HD2 PRO A 51 5.315 -9.088 4.579 1.00 0.00 H new ATOM 0 HD3 PRO A 51 4.928 -10.767 4.899 1.00 0.00 H new ATOM 562 N SER A 52 4.240 -6.674 6.126 1.00 0.00 N ATOM 563 CA SER A 52 4.481 -5.233 6.066 1.00 0.00 C ATOM 564 C SER A 52 4.252 -4.660 4.670 1.00 0.00 C ATOM 565 O SER A 52 3.738 -3.553 4.529 1.00 0.00 O ATOM 566 CB SER A 52 5.906 -4.919 6.522 1.00 0.00 C ATOM 567 OG SER A 52 5.916 -4.398 7.841 1.00 0.00 O ATOM 0 H SER A 52 4.136 -7.131 5.220 1.00 0.00 H new ATOM 0 HA SER A 52 3.762 -4.762 6.736 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.512 -5.824 6.480 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.359 -4.200 5.840 1.00 0.00 H new ATOM 0 HG SER A 52 5.379 -4.974 8.424 1.00 0.00 H new ATOM 573 N TRP A 53 4.649 -5.400 3.643 1.00 0.00 N ATOM 574 CA TRP A 53 4.492 -4.932 2.270 1.00 0.00 C ATOM 575 C TRP A 53 3.380 -5.687 1.547 1.00 0.00 C ATOM 576 O TRP A 53 3.515 -6.875 1.267 1.00 0.00 O ATOM 577 CB TRP A 53 5.801 -5.121 1.504 1.00 0.00 C ATOM 578 CG TRP A 53 6.735 -3.956 1.597 1.00 0.00 C ATOM 579 CD1 TRP A 53 7.804 -3.825 2.438 1.00 0.00 C ATOM 580 CD2 TRP A 53 6.694 -2.761 0.812 1.00 0.00 C ATOM 581 NE1 TRP A 53 8.426 -2.619 2.224 1.00 0.00 N ATOM 582 CE2 TRP A 53 7.762 -1.948 1.231 1.00 0.00 C ATOM 583 CE3 TRP A 53 5.855 -2.302 -0.204 1.00 0.00 C ATOM 584 CZ2 TRP A 53 8.012 -0.700 0.666 1.00 0.00 C ATOM 585 CZ3 TRP A 53 6.105 -1.064 -0.763 1.00 0.00 C ATOM 586 CH2 TRP A 53 7.176 -0.275 -0.326 1.00 0.00 C ATOM 0 H TRP A 53 5.079 -6.321 3.732 1.00 0.00 H new ATOM 0 HA TRP A 53 4.227 -3.875 2.308 1.00 0.00 H new ATOM 0 HB2 TRP A 53 6.306 -6.010 1.882 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.572 -5.307 0.455 1.00 0.00 H new ATOM 0 HD1 TRP A 53 8.114 -4.562 3.164 1.00 0.00 H new ATOM 0 HE1 TRP A 53 9.248 -2.279 2.723 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.026 -2.903 -0.547 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 8.838 -0.090 1.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.463 -0.698 -1.551 1.00 0.00 H new ATOM 0 HH2 TRP A 53 7.344 0.689 -0.783 1.00 0.00 H new ATOM 597 N TRP A 54 2.297 -4.990 1.219 1.00 0.00 N ATOM 598 CA TRP A 54 1.191 -5.616 0.501 1.00 0.00 C ATOM 599 C TRP A 54 1.095 -5.065 -0.918 1.00 0.00 C ATOM 600 O TRP A 54 1.257 -3.865 -1.139 1.00 0.00 O ATOM 601 CB TRP A 54 -0.150 -5.400 1.210 1.00 0.00 C ATOM 602 CG TRP A 54 -0.165 -5.754 2.665 1.00 0.00 C ATOM 603 CD1 TRP A 54 0.694 -6.582 3.320 1.00 0.00 C ATOM 604 CD2 TRP A 54 -1.111 -5.305 3.642 1.00 0.00 C ATOM 605 NE1 TRP A 54 0.333 -6.692 4.638 1.00 0.00 N ATOM 606 CE2 TRP A 54 -0.767 -5.908 4.864 1.00 0.00 C ATOM 607 CE3 TRP A 54 -2.216 -4.451 3.601 1.00 0.00 C ATOM 608 CZ2 TRP A 54 -1.487 -5.687 6.034 1.00 0.00 C ATOM 609 CZ3 TRP A 54 -2.931 -4.229 4.764 1.00 0.00 C ATOM 610 CH2 TRP A 54 -2.564 -4.845 5.966 1.00 0.00 C ATOM 0 H TRP A 54 2.161 -4.003 1.436 1.00 0.00 H new ATOM 0 HA TRP A 54 1.398 -6.686 0.473 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.435 -4.353 1.104 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.912 -5.991 0.701 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.538 -7.080 2.867 1.00 0.00 H new ATOM 0 HE1 TRP A 54 0.807 -7.265 5.337 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -2.507 -3.973 2.677 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -1.206 -6.163 6.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -3.786 -3.570 4.744 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -3.142 -4.652 6.858 1.00 0.00 H new ATOM 621 N THR A 55 0.827 -5.947 -1.876 1.00 0.00 N ATOM 622 CA THR A 55 0.704 -5.541 -3.270 1.00 0.00 C ATOM 623 C THR A 55 -0.720 -5.093 -3.591 1.00 0.00 C ATOM 624 O THR A 55 -1.659 -5.887 -3.529 1.00 0.00 O ATOM 625 CB THR A 55 1.094 -6.684 -4.225 1.00 0.00 C ATOM 626 OG1 THR A 55 2.295 -7.317 -3.768 1.00 0.00 O ATOM 627 CG2 THR A 55 1.296 -6.167 -5.642 1.00 0.00 C ATOM 0 H THR A 55 0.691 -6.945 -1.712 1.00 0.00 H new ATOM 0 HA THR A 55 1.388 -4.705 -3.415 1.00 0.00 H new ATOM 0 HB THR A 55 0.281 -7.409 -4.234 1.00 0.00 H new ATOM 0 HG1 THR A 55 2.535 -8.044 -4.380 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.571 -6.995 -6.296 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.371 -5.714 -5.999 1.00 0.00 H new ATOM 0 HG23 THR A 55 2.091 -5.421 -5.647 1.00 0.00 H new ATOM 635 N GLY A 56 -0.869 -3.820 -3.943 1.00 0.00 N ATOM 636 CA GLY A 56 -2.177 -3.282 -4.280 1.00 0.00 C ATOM 637 C GLY A 56 -2.110 -2.366 -5.487 1.00 0.00 C ATOM 638 O GLY A 56 -1.053 -2.227 -6.097 1.00 0.00 O ATOM 0 H GLY A 56 -0.104 -3.148 -4.001 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -2.867 -4.101 -4.482 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -2.576 -2.733 -3.427 1.00 0.00 H new ATOM 642 N ARG A 57 -3.228 -1.741 -5.845 1.00 0.00 N ATOM 643 CA ARG A 57 -3.241 -0.847 -7.000 1.00 0.00 C ATOM 644 C ARG A 57 -4.102 0.391 -6.762 1.00 0.00 C ATOM 645 O ARG A 57 -5.235 0.298 -6.283 1.00 0.00 O ATOM 646 CB ARG A 57 -3.724 -1.590 -8.248 1.00 0.00 C ATOM 647 CG ARG A 57 -4.932 -2.478 -8.004 1.00 0.00 C ATOM 648 CD ARG A 57 -5.645 -2.809 -9.305 1.00 0.00 C ATOM 649 NE ARG A 57 -6.751 -3.741 -9.103 1.00 0.00 N ATOM 650 CZ ARG A 57 -7.559 -4.145 -10.077 1.00 0.00 C ATOM 651 NH1 ARG A 57 -7.389 -3.694 -11.313 1.00 0.00 N ATOM 652 NH2 ARG A 57 -8.540 -4.999 -9.818 1.00 0.00 N ATOM 0 H ARG A 57 -4.122 -1.834 -5.363 1.00 0.00 H new ATOM 0 HA ARG A 57 -2.216 -0.510 -7.155 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -3.970 -0.862 -9.020 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -2.908 -2.201 -8.634 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -4.616 -3.400 -7.515 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.623 -1.978 -7.325 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.023 -1.891 -9.755 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -4.933 -3.239 -10.009 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.912 -4.102 -8.163 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -6.637 -3.036 -11.517 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -8.010 -4.005 -12.059 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -8.676 -5.347 -8.869 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -9.159 -5.307 -10.568 1.00 0.00 H new ATOM 666 N LEU A 58 -3.549 1.552 -7.116 1.00 0.00 N ATOM 667 CA LEU A 58 -4.243 2.828 -6.966 1.00 0.00 C ATOM 668 C LEU A 58 -4.837 3.263 -8.301 1.00 0.00 C ATOM 669 O LEU A 58 -4.107 3.473 -9.270 1.00 0.00 O ATOM 670 CB LEU A 58 -3.275 3.900 -6.451 1.00 0.00 C ATOM 671 CG LEU A 58 -3.848 5.320 -6.365 1.00 0.00 C ATOM 672 CD1 LEU A 58 -3.324 6.035 -5.133 1.00 0.00 C ATOM 673 CD2 LEU A 58 -3.509 6.111 -7.621 1.00 0.00 C ATOM 0 H LEU A 58 -2.613 1.633 -7.512 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.049 2.704 -6.243 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -2.929 3.606 -5.460 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -2.401 3.918 -7.102 1.00 0.00 H new ATOM 0 HG LEU A 58 -4.933 5.245 -6.285 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -3.742 7.041 -5.090 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -3.616 5.482 -4.240 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.237 6.096 -5.183 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.924 7.116 -7.541 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.426 6.173 -7.731 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.934 5.611 -8.492 1.00 0.00 H new ATOM 685 N HIS A 59 -6.160 3.389 -8.346 1.00 0.00 N ATOM 686 CA HIS A 59 -6.856 3.791 -9.566 1.00 0.00 C ATOM 687 C HIS A 59 -6.694 2.731 -10.654 1.00 0.00 C ATOM 688 O HIS A 59 -7.545 1.854 -10.809 1.00 0.00 O ATOM 689 CB HIS A 59 -6.340 5.146 -10.063 1.00 0.00 C ATOM 690 CG HIS A 59 -7.171 6.305 -9.609 1.00 0.00 C ATOM 691 ND1 HIS A 59 -7.680 7.252 -10.475 1.00 0.00 N ATOM 692 CD2 HIS A 59 -7.583 6.670 -8.372 1.00 0.00 C ATOM 693 CE1 HIS A 59 -8.367 8.148 -9.788 1.00 0.00 C ATOM 694 NE2 HIS A 59 -8.324 7.816 -8.511 1.00 0.00 N ATOM 0 H HIS A 59 -6.774 3.218 -7.550 1.00 0.00 H new ATOM 0 HA HIS A 59 -7.916 3.889 -9.334 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -5.316 5.285 -9.716 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -6.309 5.136 -11.153 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -7.368 6.155 -7.448 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -8.877 9.006 -10.201 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -8.770 8.329 -7.750 1.00 0.00 H new ATOM 703 N ASN A 60 -5.598 2.812 -11.405 1.00 0.00 N ATOM 704 CA ASN A 60 -5.332 1.852 -12.472 1.00 0.00 C ATOM 705 C ASN A 60 -3.854 1.478 -12.520 1.00 0.00 C ATOM 706 O ASN A 60 -3.396 0.833 -13.461 1.00 0.00 O ATOM 707 CB ASN A 60 -5.770 2.422 -13.824 1.00 0.00 C ATOM 708 CG ASN A 60 -6.237 1.343 -14.781 1.00 0.00 C ATOM 709 OD1 ASN A 60 -5.715 0.229 -14.781 1.00 0.00 O ATOM 710 ND2 ASN A 60 -7.227 1.670 -15.604 1.00 0.00 N ATOM 0 H ASN A 60 -4.882 3.530 -11.295 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.907 0.950 -12.261 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -6.575 3.140 -13.669 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -4.939 2.967 -14.272 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -7.584 0.985 -16.270 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.631 2.606 -15.570 1.00 0.00 H new ATOM 717 N LYS A 61 -3.116 1.878 -11.491 1.00 0.00 N ATOM 718 CA LYS A 61 -1.695 1.577 -11.404 1.00 0.00 C ATOM 719 C LYS A 61 -1.447 0.512 -10.345 1.00 0.00 C ATOM 720 O LYS A 61 -1.965 0.605 -9.234 1.00 0.00 O ATOM 721 CB LYS A 61 -0.905 2.846 -11.076 1.00 0.00 C ATOM 722 CG LYS A 61 -0.957 3.891 -12.179 1.00 0.00 C ATOM 723 CD LYS A 61 -0.301 5.192 -11.748 1.00 0.00 C ATOM 724 CE LYS A 61 1.209 5.130 -11.905 1.00 0.00 C ATOM 725 NZ LYS A 61 1.863 4.493 -10.729 1.00 0.00 N ATOM 0 H LYS A 61 -3.481 2.413 -10.703 1.00 0.00 H new ATOM 0 HA LYS A 61 -1.358 1.196 -12.368 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.295 3.280 -10.155 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.135 2.579 -10.887 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -0.457 3.508 -13.068 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -1.995 4.080 -12.454 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -0.697 6.015 -12.343 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -0.552 5.401 -10.708 1.00 0.00 H new ATOM 0 HE2 LYS A 61 1.458 4.570 -12.806 1.00 0.00 H new ATOM 0 HE3 LYS A 61 1.602 6.138 -12.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 2.641 5.097 -10.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 1.166 4.373 -9.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 2.240 3.563 -11.003 1.00 0.00 H new ATOM 739 N LEU A 62 -0.666 -0.504 -10.693 1.00 0.00 N ATOM 740 CA LEU A 62 -0.374 -1.589 -9.763 1.00 0.00 C ATOM 741 C LEU A 62 1.020 -1.440 -9.168 1.00 0.00 C ATOM 742 O LEU A 62 1.963 -1.044 -9.855 1.00 0.00 O ATOM 743 CB LEU A 62 -0.499 -2.941 -10.470 1.00 0.00 C ATOM 744 CG LEU A 62 -1.629 -3.034 -11.497 1.00 0.00 C ATOM 745 CD1 LEU A 62 -1.067 -3.263 -12.891 1.00 0.00 C ATOM 746 CD2 LEU A 62 -2.597 -4.145 -11.122 1.00 0.00 C ATOM 0 H LEU A 62 -0.225 -0.600 -11.608 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.100 -1.541 -8.951 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.444 -3.161 -10.970 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.649 -3.715 -9.717 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.172 -2.089 -11.498 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.886 -3.326 -13.608 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.413 -2.434 -13.160 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.499 -4.193 -12.906 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.395 -4.198 -11.863 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.065 -5.096 -11.093 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.026 -3.939 -10.141 1.00 0.00 H new ATOM 758 N GLY A 63 1.139 -1.757 -7.882 1.00 0.00 N ATOM 759 CA GLY A 63 2.416 -1.650 -7.205 1.00 0.00 C ATOM 760 C GLY A 63 2.306 -1.893 -5.710 1.00 0.00 C ATOM 761 O GLY A 63 1.230 -1.756 -5.129 1.00 0.00 O ATOM 0 H GLY A 63 0.371 -2.087 -7.297 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.113 -2.369 -7.636 1.00 0.00 H new ATOM 0 HA3 GLY A 63 2.833 -0.658 -7.379 1.00 0.00 H new ATOM 765 N LEU A 64 3.422 -2.253 -5.087 1.00 0.00 N ATOM 766 CA LEU A 64 3.449 -2.518 -3.650 1.00 0.00 C ATOM 767 C LEU A 64 3.329 -1.220 -2.853 1.00 0.00 C ATOM 768 O LEU A 64 3.550 -0.133 -3.384 1.00 0.00 O ATOM 769 CB LEU A 64 4.738 -3.253 -3.270 1.00 0.00 C ATOM 770 CG LEU A 64 5.410 -4.028 -4.408 1.00 0.00 C ATOM 771 CD1 LEU A 64 6.868 -4.303 -4.078 1.00 0.00 C ATOM 772 CD2 LEU A 64 4.668 -5.328 -4.679 1.00 0.00 C ATOM 0 H LEU A 64 4.322 -2.369 -5.553 1.00 0.00 H new ATOM 0 HA LEU A 64 2.595 -3.150 -3.405 1.00 0.00 H new ATOM 0 HB2 LEU A 64 5.449 -2.526 -2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 64 4.515 -3.949 -2.461 1.00 0.00 H new ATOM 0 HG LEU A 64 5.372 -3.417 -5.310 1.00 0.00 H new ATOM 0 HD11 LEU A 64 7.329 -4.854 -4.898 1.00 0.00 H new ATOM 0 HD12 LEU A 64 7.393 -3.359 -3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 64 6.929 -4.894 -3.164 1.00 0.00 H new ATOM 0 HD21 LEU A 64 5.159 -5.865 -5.490 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.674 -5.944 -3.780 1.00 0.00 H new ATOM 0 HD23 LEU A 64 3.639 -5.107 -4.961 1.00 0.00 H new ATOM 784 N PHE A 65 2.973 -1.338 -1.576 1.00 0.00 N ATOM 785 CA PHE A 65 2.819 -0.169 -0.712 1.00 0.00 C ATOM 786 C PHE A 65 3.133 -0.519 0.744 1.00 0.00 C ATOM 787 O PHE A 65 3.107 -1.690 1.126 1.00 0.00 O ATOM 788 CB PHE A 65 1.391 0.385 -0.823 1.00 0.00 C ATOM 789 CG PHE A 65 0.417 -0.266 0.118 1.00 0.00 C ATOM 790 CD1 PHE A 65 0.294 0.187 1.420 1.00 0.00 C ATOM 791 CD2 PHE A 65 -0.361 -1.337 -0.290 1.00 0.00 C ATOM 792 CE1 PHE A 65 -0.577 -0.412 2.299 1.00 0.00 C ATOM 793 CE2 PHE A 65 -1.244 -1.942 0.585 1.00 0.00 C ATOM 794 CZ PHE A 65 -1.351 -1.479 1.884 1.00 0.00 C ATOM 0 H PHE A 65 2.786 -2.229 -1.117 1.00 0.00 H new ATOM 0 HA PHE A 65 3.526 0.593 -1.041 1.00 0.00 H new ATOM 0 HB2 PHE A 65 1.410 1.457 -0.628 1.00 0.00 H new ATOM 0 HB3 PHE A 65 1.038 0.254 -1.846 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.891 1.024 1.751 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -0.277 -1.703 -1.302 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.656 -0.049 3.313 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -1.849 -2.774 0.255 1.00 0.00 H new ATOM 0 HZ PHE A 65 -2.037 -1.950 2.572 1.00 0.00 H new ATOM 804 N PRO A 66 3.420 0.497 1.586 1.00 0.00 N ATOM 805 CA PRO A 66 3.722 0.284 3.004 1.00 0.00 C ATOM 806 C PRO A 66 2.460 0.091 3.841 1.00 0.00 C ATOM 807 O PRO A 66 1.679 1.025 4.028 1.00 0.00 O ATOM 808 CB PRO A 66 4.412 1.585 3.395 1.00 0.00 C ATOM 809 CG PRO A 66 3.757 2.610 2.545 1.00 0.00 C ATOM 810 CD PRO A 66 3.466 1.935 1.231 1.00 0.00 C ATOM 0 HA PRO A 66 4.318 -0.613 3.171 1.00 0.00 H new ATOM 0 HB2 PRO A 66 4.281 1.803 4.455 1.00 0.00 H new ATOM 0 HB3 PRO A 66 5.485 1.539 3.209 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.840 2.973 3.009 1.00 0.00 H new ATOM 0 HG3 PRO A 66 4.407 3.474 2.405 1.00 0.00 H new ATOM 0 HD2 PRO A 66 2.522 2.274 0.806 1.00 0.00 H new ATOM 0 HD3 PRO A 66 4.241 2.142 0.493 1.00 0.00 H new ATOM 818 N ALA A 67 2.259 -1.124 4.341 1.00 0.00 N ATOM 819 CA ALA A 67 1.085 -1.431 5.150 1.00 0.00 C ATOM 820 C ALA A 67 1.104 -0.685 6.482 1.00 0.00 C ATOM 821 O ALA A 67 0.067 -0.525 7.125 1.00 0.00 O ATOM 822 CB ALA A 67 0.986 -2.929 5.388 1.00 0.00 C ATOM 0 H ALA A 67 2.893 -1.911 4.201 1.00 0.00 H new ATOM 0 HA ALA A 67 0.207 -1.097 4.597 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.105 -3.144 5.993 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.904 -3.445 4.431 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.878 -3.274 5.910 1.00 0.00 H new ATOM 828 N ASN A 68 2.286 -0.235 6.898 1.00 0.00 N ATOM 829 CA ASN A 68 2.425 0.481 8.156 1.00 0.00 C ATOM 830 C ASN A 68 2.163 1.974 7.983 1.00 0.00 C ATOM 831 O ASN A 68 1.719 2.644 8.917 1.00 0.00 O ATOM 832 CB ASN A 68 3.822 0.263 8.733 1.00 0.00 C ATOM 833 CG ASN A 68 4.891 0.200 7.663 1.00 0.00 C ATOM 834 OD1 ASN A 68 5.376 -0.877 7.318 1.00 0.00 O ATOM 835 ND2 ASN A 68 5.264 1.360 7.133 1.00 0.00 N ATOM 0 H ASN A 68 3.157 -0.355 6.381 1.00 0.00 H new ATOM 0 HA ASN A 68 1.680 0.086 8.847 1.00 0.00 H new ATOM 0 HB2 ASN A 68 4.055 1.071 9.427 1.00 0.00 H new ATOM 0 HB3 ASN A 68 3.833 -0.663 9.307 1.00 0.00 H new ATOM 0 HD21 ASN A 68 5.981 1.382 6.408 1.00 0.00 H new ATOM 0 HD22 ASN A 68 4.833 2.228 7.451 1.00 0.00 H new ATOM 842 N TYR A 69 2.440 2.497 6.790 1.00 0.00 N ATOM 843 CA TYR A 69 2.230 3.915 6.520 1.00 0.00 C ATOM 844 C TYR A 69 0.748 4.225 6.362 1.00 0.00 C ATOM 845 O TYR A 69 0.266 5.250 6.845 1.00 0.00 O ATOM 846 CB TYR A 69 2.989 4.349 5.267 1.00 0.00 C ATOM 847 CG TYR A 69 3.655 5.700 5.405 1.00 0.00 C ATOM 848 CD1 TYR A 69 4.660 5.906 6.340 1.00 0.00 C ATOM 849 CD2 TYR A 69 3.280 6.768 4.600 1.00 0.00 C ATOM 850 CE1 TYR A 69 5.272 7.138 6.472 1.00 0.00 C ATOM 851 CE2 TYR A 69 3.887 8.003 4.726 1.00 0.00 C ATOM 852 CZ TYR A 69 4.882 8.182 5.663 1.00 0.00 C ATOM 853 OH TYR A 69 5.490 9.410 5.791 1.00 0.00 O ATOM 0 H TYR A 69 2.807 1.964 6.002 1.00 0.00 H new ATOM 0 HA TYR A 69 2.614 4.474 7.373 1.00 0.00 H new ATOM 0 HB2 TYR A 69 3.747 3.601 5.033 1.00 0.00 H new ATOM 0 HB3 TYR A 69 2.298 4.377 4.424 1.00 0.00 H new ATOM 0 HD1 TYR A 69 4.969 5.089 6.975 1.00 0.00 H new ATOM 0 HD2 TYR A 69 2.502 6.631 3.864 1.00 0.00 H new ATOM 0 HE1 TYR A 69 6.052 7.281 7.205 1.00 0.00 H new ATOM 0 HE2 TYR A 69 3.583 8.824 4.093 1.00 0.00 H new ATOM 0 HH TYR A 69 5.100 10.037 5.146 1.00 0.00 H new ATOM 863 N VAL A 70 0.028 3.340 5.679 1.00 0.00 N ATOM 864 CA VAL A 70 -1.400 3.541 5.462 1.00 0.00 C ATOM 865 C VAL A 70 -2.220 2.365 5.997 1.00 0.00 C ATOM 866 O VAL A 70 -1.755 1.226 6.015 1.00 0.00 O ATOM 867 CB VAL A 70 -1.708 3.755 3.964 1.00 0.00 C ATOM 868 CG1 VAL A 70 -0.554 4.476 3.283 1.00 0.00 C ATOM 869 CG2 VAL A 70 -1.992 2.435 3.268 1.00 0.00 C ATOM 0 H VAL A 70 0.405 2.485 5.270 1.00 0.00 H new ATOM 0 HA VAL A 70 -1.685 4.437 6.013 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.602 4.374 3.889 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -0.786 4.619 2.228 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -0.401 5.446 3.756 1.00 0.00 H new ATOM 0 HG13 VAL A 70 0.354 3.880 3.377 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.205 2.618 2.215 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -1.122 1.784 3.354 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -2.852 1.955 3.735 1.00 0.00 H new ATOM 879 N ALA A 71 -3.443 2.658 6.439 1.00 0.00 N ATOM 880 CA ALA A 71 -4.333 1.633 6.983 1.00 0.00 C ATOM 881 C ALA A 71 -5.477 1.334 6.016 1.00 0.00 C ATOM 882 O ALA A 71 -5.921 2.218 5.284 1.00 0.00 O ATOM 883 CB ALA A 71 -4.878 2.073 8.333 1.00 0.00 C ATOM 0 H ALA A 71 -3.840 3.598 6.431 1.00 0.00 H new ATOM 0 HA ALA A 71 -3.758 0.717 7.118 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -5.539 1.301 8.727 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -4.051 2.231 9.025 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -5.435 3.003 8.215 1.00 0.00 H new ATOM 889 N PRO A 72 -5.963 0.076 5.985 1.00 0.00 N ATOM 890 CA PRO A 72 -7.047 -0.330 5.082 1.00 0.00 C ATOM 891 C PRO A 72 -8.333 0.454 5.270 1.00 0.00 C ATOM 892 O PRO A 72 -8.425 1.353 6.106 1.00 0.00 O ATOM 893 CB PRO A 72 -7.277 -1.803 5.419 1.00 0.00 C ATOM 894 CG PRO A 72 -6.009 -2.251 6.046 1.00 0.00 C ATOM 895 CD PRO A 72 -5.489 -1.057 6.802 1.00 0.00 C ATOM 0 HA PRO A 72 -6.767 -0.146 4.045 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -8.120 -1.926 6.099 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -7.502 -2.383 4.524 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -6.179 -3.095 6.714 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -5.294 -2.580 5.292 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -5.884 -1.017 7.817 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -4.402 -1.071 6.883 1.00 0.00 H new ATOM 903 N MET A 73 -9.324 0.093 4.466 1.00 0.00 N ATOM 904 CA MET A 73 -10.626 0.732 4.495 1.00 0.00 C ATOM 905 C MET A 73 -11.716 -0.285 4.185 1.00 0.00 C ATOM 906 O MET A 73 -11.865 -0.714 3.041 1.00 0.00 O ATOM 907 CB MET A 73 -10.665 1.862 3.470 1.00 0.00 C ATOM 908 CG MET A 73 -11.594 3.003 3.851 1.00 0.00 C ATOM 909 SD MET A 73 -12.194 3.918 2.418 1.00 0.00 S ATOM 910 CE MET A 73 -13.442 2.795 1.794 1.00 0.00 C ATOM 0 H MET A 73 -9.244 -0.653 3.775 1.00 0.00 H new ATOM 0 HA MET A 73 -10.800 1.141 5.490 1.00 0.00 H new ATOM 0 HB2 MET A 73 -9.657 2.255 3.338 1.00 0.00 H new ATOM 0 HB3 MET A 73 -10.978 1.457 2.508 1.00 0.00 H new ATOM 0 HG2 MET A 73 -12.444 2.605 4.405 1.00 0.00 H new ATOM 0 HG3 MET A 73 -11.070 3.686 4.520 1.00 0.00 H new ATOM 0 HE1 MET A 73 -13.402 2.775 0.705 1.00 0.00 H new ATOM 0 HE2 MET A 73 -13.257 1.793 2.183 1.00 0.00 H new ATOM 0 HE3 MET A 73 -14.428 3.132 2.114 1.00 0.00 H new ATOM 975 N PRO B 77 5.622 5.989 10.280 1.00 0.00 N ATOM 976 CA PRO B 77 5.830 4.543 10.166 1.00 0.00 C ATOM 977 C PRO B 77 6.803 4.176 9.051 1.00 0.00 C ATOM 978 O PRO B 77 6.403 3.990 7.902 1.00 0.00 O ATOM 979 CB PRO B 77 4.439 3.982 9.845 1.00 0.00 C ATOM 980 CG PRO B 77 3.579 5.161 9.542 1.00 0.00 C ATOM 981 CD PRO B 77 4.195 6.335 10.247 1.00 0.00 C ATOM 0 HA PRO B 77 6.265 4.140 11.080 1.00 0.00 H new ATOM 0 HB2 PRO B 77 4.480 3.301 8.995 1.00 0.00 H new ATOM 0 HB3 PRO B 77 4.042 3.417 10.688 1.00 0.00 H new ATOM 0 HG2 PRO B 77 3.528 5.337 8.468 1.00 0.00 H new ATOM 0 HG3 PRO B 77 2.558 4.995 9.886 1.00 0.00 H new ATOM 0 HD2 PRO B 77 4.018 7.267 9.710 1.00 0.00 H new ATOM 0 HD3 PRO B 77 3.787 6.463 11.250 1.00 0.00 H new ATOM 989 N SER B 78 8.079 4.060 9.398 1.00 0.00 N ATOM 990 CA SER B 78 9.098 3.703 8.420 1.00 0.00 C ATOM 991 C SER B 78 8.899 2.282 7.951 1.00 0.00 C ATOM 992 O SER B 78 8.633 1.376 8.742 1.00 0.00 O ATOM 993 CB SER B 78 10.498 3.889 9.004 1.00 0.00 C ATOM 994 OG SER B 78 11.372 4.484 8.060 1.00 0.00 O ATOM 0 H SER B 78 8.431 4.207 10.344 1.00 0.00 H new ATOM 0 HA SER B 78 9.000 4.367 7.561 1.00 0.00 H new ATOM 0 HB2 SER B 78 10.443 4.513 9.896 1.00 0.00 H new ATOM 0 HB3 SER B 78 10.897 2.923 9.314 1.00 0.00 H new ATOM 0 HG SER B 78 12.260 4.593 8.460 1.00 0.00 H new ATOM 1000 N ILE B 79 8.999 2.107 6.647 1.00 0.00 N ATOM 1001 CA ILE B 79 8.802 0.815 6.039 1.00 0.00 C ATOM 1002 C ILE B 79 10.120 0.113 5.734 1.00 0.00 C ATOM 1003 O ILE B 79 11.097 0.737 5.317 1.00 0.00 O ATOM 1004 CB ILE B 79 7.955 0.954 4.757 1.00 0.00 C ATOM 1005 CG1 ILE B 79 6.776 -0.006 4.812 1.00 0.00 C ATOM 1006 CG2 ILE B 79 8.788 0.729 3.502 1.00 0.00 C ATOM 1007 CD1 ILE B 79 7.162 -1.466 4.860 1.00 0.00 C ATOM 0 H ILE B 79 9.218 2.854 5.988 1.00 0.00 H new ATOM 0 HA ILE B 79 8.268 0.194 6.758 1.00 0.00 H new ATOM 0 HB ILE B 79 7.578 1.975 4.706 1.00 0.00 H new ATOM 0 HG12 ILE B 79 6.174 0.227 5.690 1.00 0.00 H new ATOM 0 HG13 ILE B 79 6.145 0.162 3.939 1.00 0.00 H new ATOM 0 HG21 ILE B 79 8.155 0.836 2.621 1.00 0.00 H new ATOM 0 HG22 ILE B 79 9.592 1.464 3.462 1.00 0.00 H new ATOM 0 HG23 ILE B 79 9.214 -0.274 3.523 1.00 0.00 H new ATOM 0 HD11 ILE B 79 6.262 -2.079 4.898 1.00 0.00 H new ATOM 0 HD12 ILE B 79 7.737 -1.720 3.969 1.00 0.00 H new ATOM 0 HD13 ILE B 79 7.766 -1.654 5.748 1.00 0.00 H new ATOM 1019 N ASP B 80 10.124 -1.196 5.946 1.00 0.00 N ATOM 1020 CA ASP B 80 11.302 -2.017 5.694 1.00 0.00 C ATOM 1021 C ASP B 80 11.190 -2.701 4.335 1.00 0.00 C ATOM 1022 O ASP B 80 10.417 -3.644 4.164 1.00 0.00 O ATOM 1023 CB ASP B 80 11.465 -3.066 6.796 1.00 0.00 C ATOM 1024 CG ASP B 80 12.305 -2.564 7.954 1.00 0.00 C ATOM 1025 OD1 ASP B 80 13.253 -1.789 7.707 1.00 0.00 O ATOM 1026 OD2 ASP B 80 12.014 -2.944 9.106 1.00 0.00 O ATOM 0 H ASP B 80 9.319 -1.716 6.294 1.00 0.00 H new ATOM 0 HA ASP B 80 12.180 -1.371 5.691 1.00 0.00 H new ATOM 0 HB2 ASP B 80 10.481 -3.358 7.164 1.00 0.00 H new ATOM 0 HB3 ASP B 80 11.927 -3.960 6.377 1.00 0.00 H new ATOM 1031 N ARG B 81 11.962 -2.212 3.370 1.00 0.00 N ATOM 1032 CA ARG B 81 11.950 -2.761 2.017 1.00 0.00 C ATOM 1033 C ARG B 81 12.464 -4.200 1.990 1.00 0.00 C ATOM 1034 O ARG B 81 12.427 -4.859 0.951 1.00 0.00 O ATOM 1035 CB ARG B 81 12.797 -1.887 1.091 1.00 0.00 C ATOM 1036 CG ARG B 81 12.485 -0.404 1.205 1.00 0.00 C ATOM 1037 CD ARG B 81 12.205 0.212 -0.155 1.00 0.00 C ATOM 1038 NE ARG B 81 13.354 0.108 -1.051 1.00 0.00 N ATOM 1039 CZ ARG B 81 14.464 0.828 -0.915 1.00 0.00 C ATOM 1040 NH1 ARG B 81 14.573 1.706 0.074 1.00 0.00 N ATOM 1041 NH2 ARG B 81 15.465 0.669 -1.769 1.00 0.00 N ATOM 0 H ARG B 81 12.607 -1.433 3.500 1.00 0.00 H new ATOM 0 HA ARG B 81 10.917 -2.768 1.668 1.00 0.00 H new ATOM 0 HB2 ARG B 81 13.851 -2.047 1.317 1.00 0.00 H new ATOM 0 HB3 ARG B 81 12.640 -2.205 0.060 1.00 0.00 H new ATOM 0 HG2 ARG B 81 11.622 -0.262 1.855 1.00 0.00 H new ATOM 0 HG3 ARG B 81 13.324 0.111 1.673 1.00 0.00 H new ATOM 0 HD2 ARG B 81 11.346 -0.284 -0.608 1.00 0.00 H new ATOM 0 HD3 ARG B 81 11.937 1.261 -0.029 1.00 0.00 H new ATOM 0 HE ARG B 81 13.302 -0.554 -1.825 1.00 0.00 H new ATOM 0 HH11 ARG B 81 13.804 1.830 0.733 1.00 0.00 H new ATOM 0 HH12 ARG B 81 15.426 2.257 0.176 1.00 0.00 H new ATOM 0 HH21 ARG B 81 15.384 -0.005 -2.530 1.00 0.00 H new ATOM 0 HH22 ARG B 81 16.316 1.221 -1.665 1.00 0.00 H new ATOM 1055 N SER B 82 12.942 -4.680 3.133 1.00 0.00 N ATOM 1056 CA SER B 82 13.460 -6.039 3.233 1.00 0.00 C ATOM 1057 C SER B 82 12.338 -7.027 3.530 1.00 0.00 C ATOM 1058 O SER B 82 12.580 -8.220 3.712 1.00 0.00 O ATOM 1059 CB SER B 82 14.524 -6.121 4.331 1.00 0.00 C ATOM 1060 OG SER B 82 14.855 -4.832 4.818 1.00 0.00 O ATOM 0 H SER B 82 12.981 -4.148 4.003 1.00 0.00 H new ATOM 0 HA SER B 82 13.910 -6.301 2.275 1.00 0.00 H new ATOM 0 HB2 SER B 82 14.158 -6.740 5.150 1.00 0.00 H new ATOM 0 HB3 SER B 82 15.418 -6.606 3.940 1.00 0.00 H new ATOM 0 HG SER B 82 15.535 -4.912 5.519 1.00 0.00 H new ATOM 1066 N THR B 83 11.110 -6.519 3.585 1.00 0.00 N ATOM 1067 CA THR B 83 9.952 -7.357 3.871 1.00 0.00 C ATOM 1068 C THR B 83 8.945 -7.330 2.725 1.00 0.00 C ATOM 1069 O THR B 83 7.773 -7.661 2.911 1.00 0.00 O ATOM 1070 CB THR B 83 9.250 -6.912 5.167 1.00 0.00 C ATOM 1071 OG1 THR B 83 8.335 -5.847 4.888 1.00 0.00 O ATOM 1072 CG2 THR B 83 10.263 -6.455 6.207 1.00 0.00 C ATOM 0 H THR B 83 10.892 -5.534 3.436 1.00 0.00 H new ATOM 0 HA THR B 83 10.323 -8.375 3.993 1.00 0.00 H new ATOM 0 HB THR B 83 8.704 -7.767 5.567 1.00 0.00 H new ATOM 0 HG1 THR B 83 8.489 -5.110 5.516 1.00 0.00 H new ATOM 0 HG21 THR B 83 9.741 -6.146 7.112 1.00 0.00 H new ATOM 0 HG22 THR B 83 10.940 -7.277 6.441 1.00 0.00 H new ATOM 0 HG23 THR B 83 10.835 -5.615 5.813 1.00 0.00 H new ATOM 1080 N LYS B 84 9.406 -6.939 1.540 1.00 0.00 N ATOM 1081 CA LYS B 84 8.540 -6.877 0.367 1.00 0.00 C ATOM 1082 C LYS B 84 7.988 -8.262 0.029 1.00 0.00 C ATOM 1083 O LYS B 84 8.554 -9.274 0.443 1.00 0.00 O ATOM 1084 CB LYS B 84 9.308 -6.308 -0.828 1.00 0.00 C ATOM 1085 CG LYS B 84 9.115 -4.811 -1.013 1.00 0.00 C ATOM 1086 CD LYS B 84 10.433 -4.103 -1.283 1.00 0.00 C ATOM 1087 CE LYS B 84 10.613 -3.813 -2.764 1.00 0.00 C ATOM 1088 NZ LYS B 84 11.426 -4.862 -3.439 1.00 0.00 N ATOM 0 H LYS B 84 10.372 -6.661 1.367 1.00 0.00 H new ATOM 0 HA LYS B 84 7.701 -6.218 0.593 1.00 0.00 H new ATOM 0 HB2 LYS B 84 10.370 -6.517 -0.700 1.00 0.00 H new ATOM 0 HB3 LYS B 84 8.988 -6.823 -1.734 1.00 0.00 H new ATOM 0 HG2 LYS B 84 8.430 -4.632 -1.841 1.00 0.00 H new ATOM 0 HG3 LYS B 84 8.652 -4.391 -0.120 1.00 0.00 H new ATOM 0 HD2 LYS B 84 10.468 -3.170 -0.721 1.00 0.00 H new ATOM 0 HD3 LYS B 84 11.259 -4.720 -0.928 1.00 0.00 H new ATOM 0 HE2 LYS B 84 9.636 -3.747 -3.243 1.00 0.00 H new ATOM 0 HE3 LYS B 84 11.095 -2.843 -2.888 1.00 0.00 H new ATOM 0 HZ1 LYS B 84 11.612 -4.578 -4.422 1.00 0.00 H new ATOM 0 HZ2 LYS B 84 12.329 -4.979 -2.936 1.00 0.00 H new ATOM 0 HZ3 LYS B 84 10.906 -5.763 -3.431 1.00 0.00 H new ATOM 1102 N PRO B 85 6.869 -8.327 -0.724 1.00 0.00 N ATOM 1103 CA PRO B 85 6.248 -9.599 -1.109 1.00 0.00 C ATOM 1104 C PRO B 85 7.264 -10.621 -1.602 1.00 0.00 C ATOM 1105 O PRO B 85 7.726 -10.555 -2.741 1.00 0.00 O ATOM 1106 CB PRO B 85 5.309 -9.198 -2.243 1.00 0.00 C ATOM 1107 CG PRO B 85 4.924 -7.794 -1.928 1.00 0.00 C ATOM 1108 CD PRO B 85 6.120 -7.170 -1.257 1.00 0.00 C ATOM 0 HA PRO B 85 5.751 -10.080 -0.267 1.00 0.00 H new ATOM 0 HB2 PRO B 85 5.804 -9.266 -3.212 1.00 0.00 H new ATOM 0 HB3 PRO B 85 4.436 -9.849 -2.285 1.00 0.00 H new ATOM 0 HG2 PRO B 85 4.659 -7.250 -2.835 1.00 0.00 H new ATOM 0 HG3 PRO B 85 4.053 -7.767 -1.274 1.00 0.00 H new ATOM 0 HD2 PRO B 85 6.720 -6.596 -1.963 1.00 0.00 H new ATOM 0 HD3 PRO B 85 5.821 -6.486 -0.462 1.00 0.00 H new ATOM 1116 N ALA B 86 7.611 -11.565 -0.734 1.00 0.00 N ATOM 1117 CA ALA B 86 8.576 -12.601 -1.081 1.00 0.00 C ATOM 1118 C ALA B 86 8.309 -13.884 -0.303 1.00 0.00 C ATOM 1119 O ALA B 86 8.387 -13.846 0.944 1.00 0.00 O ATOM 1120 CB ALA B 86 9.991 -12.107 -0.824 1.00 0.00 C ATOM 1121 OXT ALA B 86 8.027 -14.918 -0.945 1.00 0.00 O ATOM 0 H ALA B 86 7.239 -11.634 0.213 1.00 0.00 H new ATOM 0 HA ALA B 86 8.468 -12.825 -2.142 1.00 0.00 H new ATOM 0 HB1 ALA B 86 10.703 -12.889 -1.087 1.00 0.00 H new ATOM 0 HB2 ALA B 86 10.183 -11.222 -1.431 1.00 0.00 H new ATOM 0 HB3 ALA B 86 10.102 -11.855 0.231 1.00 0.00 H new