USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=8 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 Single : A 11 LYS NZ :NH3+ 180:sc=-0.000669 (180deg=-0.000669) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc=-0.00721 X(o=-0.0072,f=-0.0072) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN :FLIP amide:sc= -2.66! C(o=-3.6!,f=-2.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.0528 K(o=-0.053,f=-1.1) USER MOD Single : A 41 ASN :FLIP amide:sc= -0.433 F(o=-1.8,f=-0.43) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 48 ASN : amide:sc= -1.02 K(o=-1,f=-4.2!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N PRO A 8 -6.347 -9.002 1.267 1.00 0.00 N ATOM 67 CA PRO A 8 -4.932 -8.802 0.940 1.00 0.00 C ATOM 68 C PRO A 8 -4.342 -7.583 1.641 1.00 0.00 C ATOM 69 O PRO A 8 -5.072 -6.694 2.080 1.00 0.00 O ATOM 70 CB PRO A 8 -4.945 -8.593 -0.576 1.00 0.00 C ATOM 71 CG PRO A 8 -6.308 -8.074 -0.876 1.00 0.00 C ATOM 72 CD PRO A 8 -7.228 -8.726 0.120 1.00 0.00 C ATOM 0 HA PRO A 8 -4.316 -9.641 1.263 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -4.175 -7.885 -0.884 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -4.751 -9.526 -1.106 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.341 -6.988 -0.785 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -6.602 -8.318 -1.897 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -8.053 -8.069 0.396 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -7.668 -9.640 -0.278 1.00 0.00 H new ATOM 80 N ARG A 9 -3.017 -7.548 1.743 1.00 0.00 N ATOM 81 CA ARG A 9 -2.330 -6.438 2.391 1.00 0.00 C ATOM 82 C ARG A 9 -0.993 -6.155 1.711 1.00 0.00 C ATOM 83 O ARG A 9 -0.543 -6.923 0.862 1.00 0.00 O ATOM 84 CB ARG A 9 -2.105 -6.745 3.873 1.00 0.00 C ATOM 85 CG ARG A 9 -3.284 -6.374 4.757 1.00 0.00 C ATOM 86 CD ARG A 9 -2.986 -6.640 6.224 1.00 0.00 C ATOM 87 NE ARG A 9 -4.076 -6.204 7.093 1.00 0.00 N ATOM 88 CZ ARG A 9 -4.034 -6.277 8.418 1.00 0.00 C ATOM 89 NH1 ARG A 9 -2.961 -6.765 9.025 1.00 0.00 N ATOM 90 NH2 ARG A 9 -5.066 -5.859 9.140 1.00 0.00 N ATOM 0 H ARG A 9 -2.398 -8.276 1.385 1.00 0.00 H new ATOM 0 HA ARG A 9 -2.959 -5.552 2.302 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.896 -7.809 3.987 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -1.221 -6.208 4.217 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.526 -5.320 4.619 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -4.161 -6.945 4.454 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -2.810 -7.706 6.370 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.069 -6.124 6.507 1.00 0.00 H new ATOM 0 HE ARG A 9 -4.916 -5.822 6.658 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.165 -7.086 8.474 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.932 -6.820 10.043 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.893 -5.481 8.677 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.033 -5.916 10.158 1.00 0.00 H new ATOM 104 N ALA A 10 -0.365 -5.047 2.091 1.00 0.00 N ATOM 105 CA ALA A 10 0.920 -4.663 1.520 1.00 0.00 C ATOM 106 C ALA A 10 1.828 -4.044 2.577 1.00 0.00 C ATOM 107 O ALA A 10 1.364 -3.337 3.472 1.00 0.00 O ATOM 108 CB ALA A 10 0.715 -3.694 0.365 1.00 0.00 C ATOM 0 H ALA A 10 -0.725 -4.400 2.792 1.00 0.00 H new ATOM 0 HA ALA A 10 1.406 -5.563 1.144 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.683 -3.415 -0.052 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.111 -4.171 -0.407 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.205 -2.801 0.726 1.00 0.00 H new ATOM 114 N LYS A 11 3.124 -4.315 2.469 1.00 0.00 N ATOM 115 CA LYS A 11 4.099 -3.784 3.415 1.00 0.00 C ATOM 116 C LYS A 11 5.027 -2.782 2.735 1.00 0.00 C ATOM 117 O LYS A 11 5.520 -3.027 1.635 1.00 0.00 O ATOM 118 CB LYS A 11 4.919 -4.923 4.026 1.00 0.00 C ATOM 119 CG LYS A 11 6.056 -4.445 4.912 1.00 0.00 C ATOM 120 CD LYS A 11 6.456 -5.504 5.925 1.00 0.00 C ATOM 121 CE LYS A 11 7.348 -6.565 5.300 1.00 0.00 C ATOM 122 NZ LYS A 11 7.281 -7.855 6.042 1.00 0.00 N ATOM 0 H LYS A 11 3.524 -4.900 1.735 1.00 0.00 H new ATOM 0 HA LYS A 11 3.557 -3.269 4.208 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.258 -5.563 4.611 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.328 -5.536 3.223 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.916 -4.188 4.294 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.755 -3.536 5.434 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.978 -5.033 6.758 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.562 -5.974 6.334 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.049 -6.726 4.264 1.00 0.00 H new ATOM 0 HE3 LYS A 11 8.378 -6.209 5.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 7.903 -8.552 5.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.590 -7.707 7.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.303 -8.208 6.037 1.00 0.00 H new ATOM 136 N ALA A 12 5.261 -1.655 3.400 1.00 0.00 N ATOM 137 CA ALA A 12 6.133 -0.619 2.861 1.00 0.00 C ATOM 138 C ALA A 12 7.579 -1.098 2.794 1.00 0.00 C ATOM 139 O ALA A 12 8.075 -1.741 3.720 1.00 0.00 O ATOM 140 CB ALA A 12 6.033 0.645 3.703 1.00 0.00 C ATOM 0 H ALA A 12 4.859 -1.437 4.312 1.00 0.00 H new ATOM 0 HA ALA A 12 5.805 -0.394 1.846 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.689 1.411 3.289 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.005 1.006 3.696 1.00 0.00 H new ATOM 0 HB3 ALA A 12 6.333 0.425 4.727 1.00 0.00 H new ATOM 146 N LEU A 13 8.252 -0.782 1.693 1.00 0.00 N ATOM 147 CA LEU A 13 9.642 -1.181 1.504 1.00 0.00 C ATOM 148 C LEU A 13 10.585 -0.010 1.760 1.00 0.00 C ATOM 149 O LEU A 13 11.719 -0.197 2.200 1.00 0.00 O ATOM 150 CB LEU A 13 9.851 -1.719 0.087 1.00 0.00 C ATOM 151 CG LEU A 13 8.873 -2.801 -0.371 1.00 0.00 C ATOM 152 CD1 LEU A 13 8.884 -2.923 -1.887 1.00 0.00 C ATOM 153 CD2 LEU A 13 9.214 -4.136 0.275 1.00 0.00 C ATOM 0 H LEU A 13 7.857 -0.250 0.917 1.00 0.00 H new ATOM 0 HA LEU A 13 9.868 -1.969 2.222 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.790 -0.883 -0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.863 -2.119 0.017 1.00 0.00 H new ATOM 0 HG LEU A 13 7.870 -2.513 -0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.182 -3.698 -2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.592 -1.971 -2.331 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.887 -3.187 -2.223 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.508 -4.894 -0.062 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.225 -4.430 -0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.154 -4.041 1.359 1.00 0.00 H new ATOM 165 N CYS A 14 10.107 1.198 1.482 1.00 0.00 N ATOM 166 CA CYS A 14 10.906 2.402 1.684 1.00 0.00 C ATOM 167 C CYS A 14 10.049 3.539 2.230 1.00 0.00 C ATOM 168 O CYS A 14 8.827 3.425 2.309 1.00 0.00 O ATOM 169 CB CYS A 14 11.564 2.828 0.370 1.00 0.00 C ATOM 170 SG CYS A 14 10.391 3.213 -0.951 1.00 0.00 S ATOM 0 H CYS A 14 9.170 1.370 1.116 1.00 0.00 H new ATOM 0 HA CYS A 14 11.683 2.175 2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 14 12.187 3.703 0.555 1.00 0.00 H new ATOM 0 HB3 CYS A 14 12.226 2.031 0.032 1.00 0.00 H new ATOM 0 HG CYS A 14 11.042 3.565 -2.020 1.00 0.00 H new ATOM 176 N ASN A 15 10.700 4.634 2.609 1.00 0.00 N ATOM 177 CA ASN A 15 9.998 5.792 3.150 1.00 0.00 C ATOM 178 C ASN A 15 9.192 6.497 2.063 1.00 0.00 C ATOM 179 O ASN A 15 9.754 7.016 1.098 1.00 0.00 O ATOM 180 CB ASN A 15 10.992 6.769 3.780 1.00 0.00 C ATOM 181 CG ASN A 15 11.946 6.086 4.740 1.00 0.00 C ATOM 182 OD1 ASN A 15 11.522 5.443 5.701 1.00 0.00 O ATOM 183 ND2 ASN A 15 13.242 6.222 4.484 1.00 0.00 N ATOM 0 H ASN A 15 11.712 4.744 2.551 1.00 0.00 H new ATOM 0 HA ASN A 15 9.308 5.441 3.918 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.563 7.260 2.992 1.00 0.00 H new ATOM 0 HB3 ASN A 15 10.445 7.549 4.310 1.00 0.00 H new ATOM 0 HD21 ASN A 15 13.931 5.784 5.095 1.00 0.00 H new ATOM 0 HD22 ASN A 15 13.548 6.764 3.676 1.00 0.00 H new ATOM 190 N TYR A 16 7.874 6.513 2.228 1.00 0.00 N ATOM 191 CA TYR A 16 6.991 7.154 1.260 1.00 0.00 C ATOM 192 C TYR A 16 6.114 8.204 1.934 1.00 0.00 C ATOM 193 O TYR A 16 5.190 8.741 1.324 1.00 0.00 O ATOM 194 CB TYR A 16 6.115 6.108 0.568 1.00 0.00 C ATOM 195 CG TYR A 16 5.745 6.472 -0.852 1.00 0.00 C ATOM 196 CD1 TYR A 16 6.673 6.370 -1.881 1.00 0.00 C ATOM 197 CD2 TYR A 16 4.466 6.917 -1.165 1.00 0.00 C ATOM 198 CE1 TYR A 16 6.339 6.702 -3.179 1.00 0.00 C ATOM 199 CE2 TYR A 16 4.123 7.250 -2.461 1.00 0.00 C ATOM 200 CZ TYR A 16 5.063 7.142 -3.465 1.00 0.00 C ATOM 201 OH TYR A 16 4.726 7.472 -4.757 1.00 0.00 O ATOM 0 H TYR A 16 7.394 6.090 3.022 1.00 0.00 H new ATOM 0 HA TYR A 16 7.611 7.651 0.514 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.639 5.152 0.564 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.203 5.969 1.148 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.673 6.025 -1.662 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.728 7.004 -0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.073 6.618 -3.967 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.124 7.593 -2.687 1.00 0.00 H new ATOM 0 HH TYR A 16 3.790 7.762 -4.787 1.00 0.00 H new ATOM 211 N ARG A 17 6.411 8.490 3.198 1.00 0.00 N ATOM 212 CA ARG A 17 5.650 9.475 3.957 1.00 0.00 C ATOM 213 C ARG A 17 6.129 10.890 3.646 1.00 0.00 C ATOM 214 O ARG A 17 6.081 11.775 4.500 1.00 0.00 O ATOM 215 CB ARG A 17 5.773 9.201 5.457 1.00 0.00 C ATOM 216 CG ARG A 17 4.517 9.538 6.243 1.00 0.00 C ATOM 217 CD ARG A 17 4.306 11.041 6.339 1.00 0.00 C ATOM 218 NE ARG A 17 5.482 11.726 6.870 1.00 0.00 N ATOM 219 CZ ARG A 17 5.828 11.704 8.152 1.00 0.00 C ATOM 220 NH1 ARG A 17 5.093 11.035 9.030 1.00 0.00 N ATOM 221 NH2 ARG A 17 6.913 12.351 8.559 1.00 0.00 N ATOM 0 H ARG A 17 7.173 8.054 3.717 1.00 0.00 H new ATOM 0 HA ARG A 17 4.603 9.392 3.664 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.014 8.148 5.607 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.607 9.779 5.856 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.653 9.078 5.764 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.589 9.115 7.245 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.070 11.438 5.351 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.447 11.246 6.978 1.00 0.00 H new ATOM 0 HE ARG A 17 6.069 12.250 6.221 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.259 10.535 8.721 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.362 11.020 10.014 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.482 12.866 7.887 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.178 12.333 9.544 1.00 0.00 H new ATOM 235 N GLY A 18 6.594 11.096 2.417 1.00 0.00 N ATOM 236 CA GLY A 18 7.076 12.405 2.016 1.00 0.00 C ATOM 237 C GLY A 18 5.958 13.320 1.558 1.00 0.00 C ATOM 238 O GLY A 18 4.861 13.300 2.117 1.00 0.00 O ATOM 0 H GLY A 18 6.645 10.380 1.692 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.600 12.868 2.852 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.801 12.290 1.210 1.00 0.00 H new ATOM 242 N LYS A 19 6.235 14.125 0.538 1.00 0.00 N ATOM 243 CA LYS A 19 5.245 15.053 0.004 1.00 0.00 C ATOM 244 C LYS A 19 4.927 14.730 -1.452 1.00 0.00 C ATOM 245 O LYS A 19 5.738 14.980 -2.344 1.00 0.00 O ATOM 246 CB LYS A 19 5.749 16.493 0.121 1.00 0.00 C ATOM 247 CG LYS A 19 5.645 17.062 1.525 1.00 0.00 C ATOM 248 CD LYS A 19 6.745 16.526 2.427 1.00 0.00 C ATOM 249 CE LYS A 19 8.071 17.223 2.163 1.00 0.00 C ATOM 250 NZ LYS A 19 8.224 18.454 2.987 1.00 0.00 N ATOM 0 H LYS A 19 7.138 14.154 0.064 1.00 0.00 H new ATOM 0 HA LYS A 19 4.331 14.947 0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.789 16.532 -0.202 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.180 17.125 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.705 18.150 1.483 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.672 16.813 1.949 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.461 16.664 3.470 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.858 15.454 2.267 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.891 16.538 2.378 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.141 17.482 1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.140 18.900 2.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.456 19.119 2.763 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.183 18.204 3.996 1.00 0.00 H new ATOM 264 N ASN A 20 3.743 14.176 -1.686 1.00 0.00 N ATOM 265 CA ASN A 20 3.318 13.820 -3.036 1.00 0.00 C ATOM 266 C ASN A 20 1.909 14.335 -3.316 1.00 0.00 C ATOM 267 O ASN A 20 1.065 14.423 -2.424 1.00 0.00 O ATOM 268 CB ASN A 20 3.366 12.303 -3.225 1.00 0.00 C ATOM 269 CG ASN A 20 4.729 11.820 -3.682 1.00 0.00 C ATOM 270 OD1 ASN A 20 5.020 11.789 -4.878 1.00 0.00 O ATOM 271 ND2 ASN A 20 5.572 11.439 -2.729 1.00 0.00 N ATOM 0 H ASN A 20 3.060 13.963 -0.959 1.00 0.00 H new ATOM 0 HA ASN A 20 4.004 14.289 -3.742 1.00 0.00 H new ATOM 0 HB2 ASN A 20 3.106 11.814 -2.286 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.614 12.007 -3.957 1.00 0.00 H new ATOM 0 HD21 ASN A 20 6.503 11.104 -2.976 1.00 0.00 H new ATOM 0 HD22 ASN A 20 5.288 11.482 -1.750 1.00 0.00 H new ATOM 278 N PRO A 21 1.648 14.682 -4.585 1.00 0.00 N ATOM 279 CA PRO A 21 0.342 15.193 -5.013 1.00 0.00 C ATOM 280 C PRO A 21 -0.739 14.118 -4.981 1.00 0.00 C ATOM 281 O PRO A 21 -0.644 13.107 -5.675 1.00 0.00 O ATOM 282 CB PRO A 21 0.595 15.654 -6.450 1.00 0.00 C ATOM 283 CG PRO A 21 1.750 14.834 -6.913 1.00 0.00 C ATOM 284 CD PRO A 21 2.607 14.603 -5.699 1.00 0.00 C ATOM 0 HA PRO A 21 -0.022 15.983 -4.356 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -0.282 15.493 -7.078 1.00 0.00 H new ATOM 0 HB3 PRO A 21 0.824 16.719 -6.490 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.412 13.889 -7.338 1.00 0.00 H new ATOM 0 HG3 PRO A 21 2.309 15.352 -7.692 1.00 0.00 H new ATOM 0 HD2 PRO A 21 3.102 13.633 -5.735 1.00 0.00 H new ATOM 0 HD3 PRO A 21 3.389 15.357 -5.610 1.00 0.00 H new ATOM 292 N GLY A 22 -1.769 14.344 -4.170 1.00 0.00 N ATOM 293 CA GLY A 22 -2.853 13.386 -4.063 1.00 0.00 C ATOM 294 C GLY A 22 -2.358 11.956 -3.980 1.00 0.00 C ATOM 295 O GLY A 22 -2.837 11.083 -4.703 1.00 0.00 O ATOM 0 H GLY A 22 -1.871 15.174 -3.586 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -3.448 13.613 -3.178 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.512 13.490 -4.925 1.00 0.00 H new ATOM 299 N ASP A 23 -1.395 11.716 -3.097 1.00 0.00 N ATOM 300 CA ASP A 23 -0.833 10.381 -2.923 1.00 0.00 C ATOM 301 C ASP A 23 -0.993 9.909 -1.481 1.00 0.00 C ATOM 302 O ASP A 23 -1.548 10.619 -0.642 1.00 0.00 O ATOM 303 CB ASP A 23 0.645 10.372 -3.315 1.00 0.00 C ATOM 304 CG ASP A 23 0.846 10.394 -4.817 1.00 0.00 C ATOM 305 OD1 ASP A 23 -0.102 10.772 -5.537 1.00 0.00 O ATOM 306 OD2 ASP A 23 1.951 10.032 -5.274 1.00 0.00 O ATOM 0 H ASP A 23 -0.987 12.428 -2.491 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.377 9.696 -3.573 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.140 11.236 -2.872 1.00 0.00 H new ATOM 0 HB3 ASP A 23 1.122 9.484 -2.901 1.00 0.00 H new ATOM 311 N LEU A 24 -0.503 8.707 -1.200 1.00 0.00 N ATOM 312 CA LEU A 24 -0.592 8.138 0.141 1.00 0.00 C ATOM 313 C LEU A 24 0.765 8.170 0.837 1.00 0.00 C ATOM 314 O LEU A 24 1.752 7.643 0.322 1.00 0.00 O ATOM 315 CB LEU A 24 -1.110 6.700 0.073 1.00 0.00 C ATOM 316 CG LEU A 24 -1.881 6.206 1.297 1.00 0.00 C ATOM 317 CD1 LEU A 24 -2.875 5.125 0.902 1.00 0.00 C ATOM 318 CD2 LEU A 24 -0.922 5.689 2.359 1.00 0.00 C ATOM 0 H LEU A 24 -0.040 8.107 -1.883 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.291 8.742 0.720 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.756 6.609 -0.800 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.261 6.036 -0.089 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.436 7.046 1.715 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.414 4.786 1.786 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.583 5.529 0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.341 4.285 0.458 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.489 5.342 3.223 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.339 4.863 1.952 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.250 6.491 2.664 1.00 0.00 H new ATOM 330 N LYS A 25 0.807 8.790 2.011 1.00 0.00 N ATOM 331 CA LYS A 25 2.042 8.888 2.781 1.00 0.00 C ATOM 332 C LYS A 25 2.162 7.730 3.767 1.00 0.00 C ATOM 333 O LYS A 25 1.281 7.518 4.601 1.00 0.00 O ATOM 334 CB LYS A 25 2.093 10.219 3.533 1.00 0.00 C ATOM 335 CG LYS A 25 2.341 11.417 2.633 1.00 0.00 C ATOM 336 CD LYS A 25 1.054 11.908 1.992 1.00 0.00 C ATOM 337 CE LYS A 25 0.229 12.740 2.963 1.00 0.00 C ATOM 338 NZ LYS A 25 0.628 14.174 2.942 1.00 0.00 N ATOM 0 H LYS A 25 -0.000 9.232 2.451 1.00 0.00 H new ATOM 0 HA LYS A 25 2.880 8.838 2.085 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.152 10.363 4.064 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.880 10.172 4.286 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.790 12.223 3.214 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.056 11.148 1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.290 12.504 1.110 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.467 11.055 1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.827 12.653 2.709 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.348 12.345 3.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.043 14.707 3.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.629 14.260 3.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.491 14.559 1.986 1.00 0.00 H new ATOM 352 N PHE A 26 3.257 6.984 3.666 1.00 0.00 N ATOM 353 CA PHE A 26 3.492 5.848 4.549 1.00 0.00 C ATOM 354 C PHE A 26 4.972 5.726 4.897 1.00 0.00 C ATOM 355 O PHE A 26 5.818 6.390 4.298 1.00 0.00 O ATOM 356 CB PHE A 26 3.002 4.555 3.893 1.00 0.00 C ATOM 357 CG PHE A 26 3.529 4.352 2.501 1.00 0.00 C ATOM 358 CD1 PHE A 26 2.886 4.920 1.413 1.00 0.00 C ATOM 359 CD2 PHE A 26 4.669 3.595 2.281 1.00 0.00 C ATOM 360 CE1 PHE A 26 3.368 4.734 0.131 1.00 0.00 C ATOM 361 CE2 PHE A 26 5.156 3.406 1.001 1.00 0.00 C ATOM 362 CZ PHE A 26 4.505 3.977 -0.075 1.00 0.00 C ATOM 0 H PHE A 26 3.996 7.146 2.981 1.00 0.00 H new ATOM 0 HA PHE A 26 2.933 6.014 5.470 1.00 0.00 H new ATOM 0 HB2 PHE A 26 3.298 3.708 4.512 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.912 4.562 3.863 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.998 5.515 1.568 1.00 0.00 H new ATOM 0 HD2 PHE A 26 5.183 3.148 3.119 1.00 0.00 H new ATOM 0 HE1 PHE A 26 2.856 5.180 -0.709 1.00 0.00 H new ATOM 0 HE2 PHE A 26 6.044 2.813 0.843 1.00 0.00 H new ATOM 0 HZ PHE A 26 4.884 3.832 -1.076 1.00 0.00 H new ATOM 372 N ASN A 27 5.278 4.873 5.869 1.00 0.00 N ATOM 373 CA ASN A 27 6.656 4.665 6.298 1.00 0.00 C ATOM 374 C ASN A 27 7.118 3.247 5.976 1.00 0.00 C ATOM 375 O ASN A 27 6.303 2.361 5.714 1.00 0.00 O ATOM 376 CB ASN A 27 6.790 4.928 7.800 1.00 0.00 C ATOM 377 CG ASN A 27 7.853 4.060 8.446 1.00 0.00 C ATOM 378 OD1 ASN A 27 7.505 2.811 8.730 1.00 0.00 O flip ATOM 379 ND2 ASN A 27 8.974 4.509 8.686 1.00 0.00 N flip ATOM 0 H ASN A 27 4.590 4.315 6.374 1.00 0.00 H new ATOM 0 HA ASN A 27 7.289 5.367 5.755 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.034 5.978 7.962 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.831 4.745 8.285 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.197 5.476 8.450 1.00 0.00 H new ATOM 0 HD22 ASN A 27 9.679 3.914 9.121 1.00 0.00 H new ATOM 386 N LYS A 28 8.430 3.038 5.998 1.00 0.00 N ATOM 387 CA LYS A 28 9.002 1.728 5.710 1.00 0.00 C ATOM 388 C LYS A 28 8.562 0.702 6.749 1.00 0.00 C ATOM 389 O LYS A 28 8.789 0.880 7.945 1.00 0.00 O ATOM 390 CB LYS A 28 10.529 1.812 5.676 1.00 0.00 C ATOM 391 CG LYS A 28 11.216 0.470 5.857 1.00 0.00 C ATOM 392 CD LYS A 28 12.706 0.563 5.572 1.00 0.00 C ATOM 393 CE LYS A 28 13.387 -0.789 5.715 1.00 0.00 C ATOM 394 NZ LYS A 28 14.863 -0.655 5.858 1.00 0.00 N ATOM 0 H LYS A 28 9.118 3.760 6.213 1.00 0.00 H new ATOM 0 HA LYS A 28 8.640 1.408 4.733 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.840 2.244 4.725 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.865 2.491 6.460 1.00 0.00 H new ATOM 0 HG2 LYS A 28 11.061 0.115 6.876 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.763 -0.265 5.192 1.00 0.00 H new ATOM 0 HD2 LYS A 28 12.861 0.945 4.563 1.00 0.00 H new ATOM 0 HD3 LYS A 28 13.164 1.277 6.257 1.00 0.00 H new ATOM 0 HE2 LYS A 28 12.984 -1.308 6.584 1.00 0.00 H new ATOM 0 HE3 LYS A 28 13.161 -1.403 4.843 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 15.290 -1.599 5.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 15.252 -0.182 5.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 15.080 -0.090 6.704 1.00 0.00 H new ATOM 408 N GLY A 29 7.932 -0.372 6.284 1.00 0.00 N ATOM 409 CA GLY A 29 7.471 -1.411 7.187 1.00 0.00 C ATOM 410 C GLY A 29 5.978 -1.341 7.439 1.00 0.00 C ATOM 411 O GLY A 29 5.319 -2.369 7.595 1.00 0.00 O ATOM 0 H GLY A 29 7.732 -0.542 5.298 1.00 0.00 H new ATOM 0 HA2 GLY A 29 7.720 -2.387 6.770 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.001 -1.325 8.136 1.00 0.00 H new ATOM 415 N ASP A 30 5.444 -0.125 7.480 1.00 0.00 N ATOM 416 CA ASP A 30 4.019 0.076 7.716 1.00 0.00 C ATOM 417 C ASP A 30 3.185 -0.781 6.768 1.00 0.00 C ATOM 418 O ASP A 30 3.512 -0.918 5.589 1.00 0.00 O ATOM 419 CB ASP A 30 3.655 1.551 7.543 1.00 0.00 C ATOM 420 CG ASP A 30 3.798 2.337 8.832 1.00 0.00 C ATOM 421 OD1 ASP A 30 3.667 1.730 9.915 1.00 0.00 O ATOM 422 OD2 ASP A 30 4.042 3.559 8.757 1.00 0.00 O ATOM 0 H ASP A 30 5.976 0.736 7.353 1.00 0.00 H new ATOM 0 HA ASP A 30 3.799 -0.227 8.740 1.00 0.00 H new ATOM 0 HB2 ASP A 30 4.294 1.993 6.778 1.00 0.00 H new ATOM 0 HB3 ASP A 30 2.629 1.629 7.185 1.00 0.00 H new ATOM 427 N VAL A 31 2.108 -1.357 7.292 1.00 0.00 N ATOM 428 CA VAL A 31 1.227 -2.200 6.493 1.00 0.00 C ATOM 429 C VAL A 31 -0.015 -1.434 6.050 1.00 0.00 C ATOM 430 O VAL A 31 -0.698 -0.815 6.865 1.00 0.00 O ATOM 431 CB VAL A 31 0.791 -3.455 7.273 1.00 0.00 C ATOM 432 CG1 VAL A 31 -0.136 -4.315 6.428 1.00 0.00 C ATOM 433 CG2 VAL A 31 2.007 -4.250 7.724 1.00 0.00 C ATOM 0 H VAL A 31 1.825 -1.255 8.267 1.00 0.00 H new ATOM 0 HA VAL A 31 1.794 -2.506 5.614 1.00 0.00 H new ATOM 0 HB VAL A 31 0.243 -3.138 8.160 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -0.433 -5.197 6.996 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.023 -3.740 6.161 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.382 -4.626 5.521 1.00 0.00 H new ATOM 0 HG21 VAL A 31 1.681 -5.133 8.273 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.584 -4.558 6.852 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.628 -3.630 8.370 1.00 0.00 H new ATOM 443 N ILE A 32 -0.300 -1.481 4.753 1.00 0.00 N ATOM 444 CA ILE A 32 -1.461 -0.793 4.201 1.00 0.00 C ATOM 445 C ILE A 32 -2.520 -1.787 3.736 1.00 0.00 C ATOM 446 O ILE A 32 -2.200 -2.824 3.153 1.00 0.00 O ATOM 447 CB ILE A 32 -1.069 0.113 3.020 1.00 0.00 C ATOM 448 CG1 ILE A 32 0.031 1.090 3.441 1.00 0.00 C ATOM 449 CG2 ILE A 32 -2.286 0.867 2.504 1.00 0.00 C ATOM 450 CD1 ILE A 32 0.874 1.585 2.287 1.00 0.00 C ATOM 0 H ILE A 32 0.257 -1.988 4.065 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.872 -0.176 5.000 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.684 -0.512 2.214 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.425 1.945 3.940 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.678 0.603 4.171 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.993 1.503 1.669 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -3.041 0.155 2.170 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -2.698 1.484 3.303 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.633 2.273 2.660 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.359 0.738 1.801 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.238 2.101 1.567 1.00 0.00 H new ATOM 462 N LEU A 33 -3.782 -1.463 3.996 1.00 0.00 N ATOM 463 CA LEU A 33 -4.890 -2.326 3.602 1.00 0.00 C ATOM 464 C LEU A 33 -5.400 -1.958 2.212 1.00 0.00 C ATOM 465 O LEU A 33 -5.847 -0.834 1.981 1.00 0.00 O ATOM 466 CB LEU A 33 -6.028 -2.225 4.619 1.00 0.00 C ATOM 467 CG LEU A 33 -5.946 -3.174 5.815 1.00 0.00 C ATOM 468 CD1 LEU A 33 -5.145 -2.542 6.943 1.00 0.00 C ATOM 469 CD2 LEU A 33 -7.340 -3.551 6.293 1.00 0.00 C ATOM 0 H LEU A 33 -4.063 -0.609 4.478 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.526 -3.353 3.575 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -6.063 -1.202 4.994 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -6.969 -2.407 4.100 1.00 0.00 H new ATOM 0 HG LEU A 33 -5.435 -4.083 5.499 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -5.097 -3.231 7.786 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.135 -2.324 6.595 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -5.628 -1.617 7.258 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -7.262 -4.227 7.145 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -7.878 -2.651 6.592 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -7.880 -4.045 5.486 1.00 0.00 H new ATOM 481 N LEU A 34 -5.332 -2.912 1.290 1.00 0.00 N ATOM 482 CA LEU A 34 -5.789 -2.689 -0.077 1.00 0.00 C ATOM 483 C LEU A 34 -7.287 -2.404 -0.111 1.00 0.00 C ATOM 484 O LEU A 34 -8.090 -3.193 0.385 1.00 0.00 O ATOM 485 CB LEU A 34 -5.470 -3.906 -0.947 1.00 0.00 C ATOM 486 CG LEU A 34 -4.020 -4.036 -1.414 1.00 0.00 C ATOM 487 CD1 LEU A 34 -3.783 -5.400 -2.045 1.00 0.00 C ATOM 488 CD2 LEU A 34 -3.674 -2.925 -2.395 1.00 0.00 C ATOM 0 H LEU A 34 -4.965 -3.847 1.464 1.00 0.00 H new ATOM 0 HA LEU A 34 -5.264 -1.820 -0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -5.733 -4.805 -0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -6.113 -3.877 -1.827 1.00 0.00 H new ATOM 0 HG LEU A 34 -3.368 -3.942 -0.545 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -2.746 -5.475 -2.371 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -3.990 -6.181 -1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.443 -5.523 -2.903 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.638 -3.033 -2.717 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -4.332 -2.987 -3.262 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.804 -1.958 -1.910 1.00 0.00 H new ATOM 500 N ARG A 35 -7.655 -1.271 -0.700 1.00 0.00 N ATOM 501 CA ARG A 35 -9.056 -0.882 -0.799 1.00 0.00 C ATOM 502 C ARG A 35 -9.527 -0.912 -2.250 1.00 0.00 C ATOM 503 O ARG A 35 -10.603 -1.428 -2.554 1.00 0.00 O ATOM 504 CB ARG A 35 -9.262 0.517 -0.214 1.00 0.00 C ATOM 505 CG ARG A 35 -10.643 1.093 -0.484 1.00 0.00 C ATOM 506 CD ARG A 35 -11.688 0.493 0.444 1.00 0.00 C ATOM 507 NE ARG A 35 -12.836 1.378 0.620 1.00 0.00 N ATOM 508 CZ ARG A 35 -13.873 1.091 1.399 1.00 0.00 C ATOM 509 NH1 ARG A 35 -13.906 -0.052 2.070 1.00 0.00 N ATOM 510 NH2 ARG A 35 -14.880 1.948 1.507 1.00 0.00 N ATOM 0 H ARG A 35 -7.002 -0.607 -1.116 1.00 0.00 H new ATOM 0 HA ARG A 35 -9.647 -1.598 -0.228 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -9.098 0.479 0.863 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -8.510 1.189 -0.628 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -10.619 2.175 -0.355 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -10.922 0.902 -1.520 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -12.025 -0.462 0.041 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -11.236 0.288 1.415 1.00 0.00 H new ATOM 0 HE ARG A 35 -12.842 2.265 0.117 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -13.134 -0.714 1.989 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -14.704 -0.270 2.667 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -14.858 2.828 0.992 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -15.676 1.727 2.105 1.00 0.00 H new ATOM 524 N ARG A 36 -8.715 -0.355 -3.143 1.00 0.00 N ATOM 525 CA ARG A 36 -9.049 -0.316 -4.561 1.00 0.00 C ATOM 526 C ARG A 36 -7.800 -0.498 -5.419 1.00 0.00 C ATOM 527 O ARG A 36 -6.845 0.270 -5.310 1.00 0.00 O ATOM 528 CB ARG A 36 -9.732 1.007 -4.910 1.00 0.00 C ATOM 529 CG ARG A 36 -10.270 1.059 -6.331 1.00 0.00 C ATOM 530 CD ARG A 36 -9.212 1.548 -7.309 1.00 0.00 C ATOM 531 NE ARG A 36 -9.738 1.672 -8.666 1.00 0.00 N ATOM 532 CZ ARG A 36 -10.062 0.632 -9.426 1.00 0.00 C ATOM 533 NH1 ARG A 36 -9.915 -0.602 -8.964 1.00 0.00 N ATOM 534 NH2 ARG A 36 -10.533 0.825 -10.651 1.00 0.00 N ATOM 0 H ARG A 36 -7.821 0.076 -2.909 1.00 0.00 H new ATOM 0 HA ARG A 36 -9.735 -1.137 -4.769 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.553 1.177 -4.213 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -9.021 1.821 -4.770 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.612 0.068 -6.628 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -11.136 1.720 -6.370 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -8.831 2.514 -6.978 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.370 0.856 -7.308 1.00 0.00 H new ATOM 0 HE ARG A 36 -9.863 2.608 -9.051 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -9.552 -0.754 -8.023 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -10.165 -1.399 -9.550 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -10.647 1.773 -11.010 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.781 0.026 -11.234 1.00 0.00 H new ATOM 548 N GLN A 37 -7.817 -1.518 -6.270 1.00 0.00 N ATOM 549 CA GLN A 37 -6.685 -1.801 -7.145 1.00 0.00 C ATOM 550 C GLN A 37 -6.912 -1.215 -8.535 1.00 0.00 C ATOM 551 O GLN A 37 -7.562 -1.830 -9.381 1.00 0.00 O ATOM 552 CB GLN A 37 -6.456 -3.310 -7.247 1.00 0.00 C ATOM 553 CG GLN A 37 -5.383 -3.696 -8.251 1.00 0.00 C ATOM 554 CD GLN A 37 -5.107 -5.187 -8.266 1.00 0.00 C ATOM 555 OE1 GLN A 37 -5.442 -5.902 -7.321 1.00 0.00 O ATOM 556 NE2 GLN A 37 -4.492 -5.665 -9.342 1.00 0.00 N ATOM 0 H GLN A 37 -8.601 -2.162 -6.373 1.00 0.00 H new ATOM 0 HA GLN A 37 -5.799 -1.335 -6.713 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -6.178 -3.694 -6.265 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -7.393 -3.793 -7.525 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -5.691 -3.377 -9.247 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -4.462 -3.162 -8.016 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -4.232 -5.037 -10.102 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -4.280 -6.660 -9.408 1.00 0.00 H new ATOM 565 N LEU A 38 -6.373 -0.022 -8.763 1.00 0.00 N ATOM 566 CA LEU A 38 -6.516 0.648 -10.051 1.00 0.00 C ATOM 567 C LEU A 38 -5.901 -0.185 -11.171 1.00 0.00 C ATOM 568 O LEU A 38 -6.565 -0.505 -12.157 1.00 0.00 O ATOM 569 CB LEU A 38 -5.858 2.028 -10.006 1.00 0.00 C ATOM 570 CG LEU A 38 -6.343 2.967 -8.901 1.00 0.00 C ATOM 571 CD1 LEU A 38 -5.247 3.949 -8.515 1.00 0.00 C ATOM 572 CD2 LEU A 38 -7.595 3.711 -9.344 1.00 0.00 C ATOM 0 H LEU A 38 -5.833 0.501 -8.073 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.580 0.766 -10.254 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.782 1.892 -9.894 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -6.019 2.517 -10.967 1.00 0.00 H new ATOM 0 HG LEU A 38 -6.591 2.368 -8.025 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -5.611 4.609 -7.727 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -4.377 3.400 -8.155 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -4.967 4.543 -9.385 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -7.926 4.375 -8.545 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.373 4.298 -10.235 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.384 2.994 -9.570 1.00 0.00 H new ATOM 584 N ASP A 39 -4.630 -0.535 -11.010 1.00 0.00 N ATOM 585 CA ASP A 39 -3.925 -1.334 -12.005 1.00 0.00 C ATOM 586 C ASP A 39 -2.892 -2.240 -11.343 1.00 0.00 C ATOM 587 O ASP A 39 -2.778 -2.274 -10.118 1.00 0.00 O ATOM 588 CB ASP A 39 -3.243 -0.427 -13.030 1.00 0.00 C ATOM 589 CG ASP A 39 -4.236 0.398 -13.825 1.00 0.00 C ATOM 590 OD1 ASP A 39 -5.095 -0.202 -14.505 1.00 0.00 O ATOM 591 OD2 ASP A 39 -4.155 1.643 -13.768 1.00 0.00 O ATOM 0 H ASP A 39 -4.067 -0.278 -10.200 1.00 0.00 H new ATOM 0 HA ASP A 39 -4.657 -1.960 -12.516 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.550 0.240 -12.517 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.652 -1.036 -13.714 1.00 0.00 H new ATOM 596 N GLU A 40 -2.143 -2.973 -12.161 1.00 0.00 N ATOM 597 CA GLU A 40 -1.121 -3.881 -11.653 1.00 0.00 C ATOM 598 C GLU A 40 0.196 -3.144 -11.424 1.00 0.00 C ATOM 599 O GLU A 40 1.252 -3.763 -11.305 1.00 0.00 O ATOM 600 CB GLU A 40 -0.907 -5.040 -12.628 1.00 0.00 C ATOM 601 CG GLU A 40 -0.679 -4.595 -14.063 1.00 0.00 C ATOM 602 CD GLU A 40 -0.141 -5.707 -14.941 1.00 0.00 C ATOM 603 OE1 GLU A 40 -0.954 -6.490 -15.475 1.00 0.00 O ATOM 604 OE2 GLU A 40 1.096 -5.795 -15.094 1.00 0.00 O ATOM 0 H GLU A 40 -2.225 -2.956 -13.178 1.00 0.00 H new ATOM 0 HA GLU A 40 -1.466 -4.278 -10.698 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -0.050 -5.627 -12.298 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -1.776 -5.697 -12.594 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -1.618 -4.230 -14.480 1.00 0.00 H new ATOM 0 HG3 GLU A 40 0.020 -3.759 -14.073 1.00 0.00 H new ATOM 611 N ASN A 41 0.123 -1.818 -11.364 1.00 0.00 N ATOM 612 CA ASN A 41 1.308 -0.996 -11.151 1.00 0.00 C ATOM 613 C ASN A 41 1.157 -0.139 -9.898 1.00 0.00 C ATOM 614 O ASN A 41 2.146 0.254 -9.280 1.00 0.00 O ATOM 615 CB ASN A 41 1.561 -0.103 -12.367 1.00 0.00 C ATOM 616 CG ASN A 41 1.688 -0.899 -13.652 1.00 0.00 C ATOM 617 OD1 ASN A 41 0.572 -1.440 -14.126 1.00 0.00 O flip ATOM 618 ND2 ASN A 41 2.777 -1.024 -14.212 1.00 0.00 N flip ATOM 0 H ASN A 41 -0.745 -1.290 -11.460 1.00 0.00 H new ATOM 0 HA ASN A 41 2.161 -1.661 -11.014 1.00 0.00 H new ATOM 0 HB2 ASN A 41 0.745 0.613 -12.465 1.00 0.00 H new ATOM 0 HB3 ASN A 41 2.473 0.473 -12.208 1.00 0.00 H new ATOM 0 HD21 ASN A 41 3.609 -0.591 -13.812 1.00 0.00 H new ATOM 0 HD22 ASN A 41 2.847 -1.561 -15.076 1.00 0.00 H new ATOM 625 N TRP A 42 -0.086 0.148 -9.531 1.00 0.00 N ATOM 626 CA TRP A 42 -0.367 0.959 -8.351 1.00 0.00 C ATOM 627 C TRP A 42 -1.427 0.298 -7.476 1.00 0.00 C ATOM 628 O TRP A 42 -2.140 -0.601 -7.921 1.00 0.00 O ATOM 629 CB TRP A 42 -0.830 2.356 -8.767 1.00 0.00 C ATOM 630 CG TRP A 42 0.268 3.199 -9.343 1.00 0.00 C ATOM 631 CD1 TRP A 42 0.988 2.944 -10.475 1.00 0.00 C ATOM 632 CD2 TRP A 42 0.771 4.430 -8.813 1.00 0.00 C ATOM 633 NE1 TRP A 42 1.908 3.943 -10.681 1.00 0.00 N ATOM 634 CE2 TRP A 42 1.795 4.867 -9.676 1.00 0.00 C ATOM 635 CE3 TRP A 42 0.455 5.207 -7.696 1.00 0.00 C ATOM 636 CZ2 TRP A 42 2.504 6.045 -9.454 1.00 0.00 C ATOM 637 CZ3 TRP A 42 1.160 6.375 -7.476 1.00 0.00 C ATOM 638 CH2 TRP A 42 2.173 6.786 -8.352 1.00 0.00 C ATOM 0 H TRP A 42 -0.916 -0.168 -10.033 1.00 0.00 H new ATOM 0 HA TRP A 42 0.552 1.046 -7.772 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -1.630 2.262 -9.502 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.252 2.864 -7.900 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.854 2.084 -11.114 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.569 3.989 -11.457 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.326 4.900 -7.016 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 3.287 6.362 -10.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.926 6.982 -6.614 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.703 7.706 -8.154 1.00 0.00 H new ATOM 649 N TYR A 43 -1.524 0.750 -6.231 1.00 0.00 N ATOM 650 CA TYR A 43 -2.496 0.200 -5.293 1.00 0.00 C ATOM 651 C TYR A 43 -3.055 1.292 -4.386 1.00 0.00 C ATOM 652 O TYR A 43 -2.304 2.019 -3.736 1.00 0.00 O ATOM 653 CB TYR A 43 -1.853 -0.900 -4.447 1.00 0.00 C ATOM 654 CG TYR A 43 -1.503 -2.143 -5.235 1.00 0.00 C ATOM 655 CD1 TYR A 43 -2.384 -2.666 -6.173 1.00 0.00 C ATOM 656 CD2 TYR A 43 -0.290 -2.792 -5.042 1.00 0.00 C ATOM 657 CE1 TYR A 43 -2.069 -3.801 -6.894 1.00 0.00 C ATOM 658 CE2 TYR A 43 0.034 -3.927 -5.760 1.00 0.00 C ATOM 659 CZ TYR A 43 -0.858 -4.428 -6.684 1.00 0.00 C ATOM 660 OH TYR A 43 -0.540 -5.558 -7.402 1.00 0.00 O ATOM 0 H TYR A 43 -0.942 1.495 -5.848 1.00 0.00 H new ATOM 0 HA TYR A 43 -3.318 -0.226 -5.868 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -0.948 -0.508 -3.982 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -2.534 -1.171 -3.640 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -3.332 -2.176 -6.341 1.00 0.00 H new ATOM 0 HD2 TYR A 43 0.411 -2.403 -4.319 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -2.767 -4.196 -7.618 1.00 0.00 H new ATOM 0 HE2 TYR A 43 0.982 -4.419 -5.598 1.00 0.00 H new ATOM 0 HH TYR A 43 0.348 -5.876 -7.136 1.00 0.00 H new ATOM 670 N GLN A 44 -4.379 1.400 -4.349 1.00 0.00 N ATOM 671 CA GLN A 44 -5.041 2.403 -3.522 1.00 0.00 C ATOM 672 C GLN A 44 -5.587 1.780 -2.242 1.00 0.00 C ATOM 673 O GLN A 44 -6.309 0.785 -2.283 1.00 0.00 O ATOM 674 CB GLN A 44 -6.175 3.071 -4.302 1.00 0.00 C ATOM 675 CG GLN A 44 -6.779 4.271 -3.591 1.00 0.00 C ATOM 676 CD GLN A 44 -7.847 4.962 -4.415 1.00 0.00 C ATOM 677 OE1 GLN A 44 -8.027 4.661 -5.596 1.00 0.00 O ATOM 678 NE2 GLN A 44 -8.562 5.893 -3.797 1.00 0.00 N ATOM 0 H GLN A 44 -5.015 0.806 -4.882 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.303 3.157 -3.251 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.798 3.387 -5.275 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.959 2.337 -4.487 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -7.209 3.948 -2.643 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.989 4.984 -3.356 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.379 6.110 -2.817 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -9.295 6.392 -4.301 1.00 0.00 H new ATOM 687 N GLY A 45 -5.235 2.372 -1.104 1.00 0.00 N ATOM 688 CA GLY A 45 -5.699 1.860 0.172 1.00 0.00 C ATOM 689 C GLY A 45 -5.869 2.954 1.208 1.00 0.00 C ATOM 690 O GLY A 45 -6.116 4.109 0.864 1.00 0.00 O ATOM 0 H GLY A 45 -4.637 3.196 -1.044 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -6.650 1.347 0.030 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.990 1.120 0.543 1.00 0.00 H new ATOM 694 N GLU A 46 -5.738 2.589 2.479 1.00 0.00 N ATOM 695 CA GLU A 46 -5.881 3.548 3.568 1.00 0.00 C ATOM 696 C GLU A 46 -5.103 3.094 4.800 1.00 0.00 C ATOM 697 O GLU A 46 -5.300 1.984 5.296 1.00 0.00 O ATOM 698 CB GLU A 46 -7.358 3.732 3.923 1.00 0.00 C ATOM 699 CG GLU A 46 -7.582 4.374 5.282 1.00 0.00 C ATOM 700 CD GLU A 46 -8.991 4.907 5.451 1.00 0.00 C ATOM 701 OE1 GLU A 46 -9.946 4.183 5.099 1.00 0.00 O ATOM 702 OE2 GLU A 46 -9.139 6.049 5.935 1.00 0.00 O ATOM 0 H GLU A 46 -5.533 1.636 2.780 1.00 0.00 H new ATOM 0 HA GLU A 46 -5.473 4.502 3.234 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -7.833 4.346 3.158 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -7.851 2.760 3.904 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -7.379 3.642 6.063 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -6.871 5.189 5.416 1.00 0.00 H new ATOM 709 N ILE A 47 -4.220 3.959 5.287 1.00 0.00 N ATOM 710 CA ILE A 47 -3.413 3.648 6.460 1.00 0.00 C ATOM 711 C ILE A 47 -3.567 4.720 7.533 1.00 0.00 C ATOM 712 O ILE A 47 -3.318 5.899 7.287 1.00 0.00 O ATOM 713 CB ILE A 47 -1.923 3.510 6.098 1.00 0.00 C ATOM 714 CG1 ILE A 47 -1.125 3.015 7.306 1.00 0.00 C ATOM 715 CG2 ILE A 47 -1.373 4.839 5.602 1.00 0.00 C ATOM 716 CD1 ILE A 47 0.243 2.478 6.948 1.00 0.00 C ATOM 0 H ILE A 47 -4.045 4.881 4.887 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.774 2.695 6.847 1.00 0.00 H new ATOM 0 HB ILE A 47 -1.826 2.777 5.297 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -1.010 3.834 8.016 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.693 2.233 7.811 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.319 4.725 5.350 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -1.926 5.154 4.717 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -1.480 5.591 6.383 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.751 2.145 7.853 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.136 1.638 6.262 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.829 3.264 6.471 1.00 0.00 H new ATOM 728 N ASN A 48 -3.978 4.301 8.726 1.00 0.00 N ATOM 729 CA ASN A 48 -4.164 5.225 9.838 1.00 0.00 C ATOM 730 C ASN A 48 -5.115 6.355 9.454 1.00 0.00 C ATOM 731 O ASN A 48 -4.835 7.527 9.699 1.00 0.00 O ATOM 732 CB ASN A 48 -2.818 5.805 10.278 1.00 0.00 C ATOM 733 CG ASN A 48 -1.755 4.735 10.446 1.00 0.00 C ATOM 734 OD1 ASN A 48 -2.025 3.545 10.282 1.00 0.00 O ATOM 735 ND2 ASN A 48 -0.540 5.156 10.775 1.00 0.00 N ATOM 0 H ASN A 48 -4.188 3.328 8.947 1.00 0.00 H new ATOM 0 HA ASN A 48 -4.602 4.671 10.668 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -2.482 6.535 9.542 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -2.945 6.338 11.220 1.00 0.00 H new ATOM 0 HD21 ASN A 48 0.216 4.483 10.902 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -0.362 6.152 10.901 1.00 0.00 H new ATOM 742 N GLY A 49 -6.243 5.992 8.850 1.00 0.00 N ATOM 743 CA GLY A 49 -7.219 6.985 8.442 1.00 0.00 C ATOM 744 C GLY A 49 -6.687 7.913 7.367 1.00 0.00 C ATOM 745 O GLY A 49 -7.109 9.065 7.266 1.00 0.00 O ATOM 0 H GLY A 49 -6.498 5.028 8.636 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.113 6.482 8.073 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -7.519 7.573 9.309 1.00 0.00 H new ATOM 749 N VAL A 50 -5.757 7.411 6.561 1.00 0.00 N ATOM 750 CA VAL A 50 -5.166 8.202 5.489 1.00 0.00 C ATOM 751 C VAL A 50 -5.315 7.502 4.143 1.00 0.00 C ATOM 752 O VAL A 50 -4.624 6.523 3.861 1.00 0.00 O ATOM 753 CB VAL A 50 -3.673 8.476 5.750 1.00 0.00 C ATOM 754 CG1 VAL A 50 -3.100 9.384 4.673 1.00 0.00 C ATOM 755 CG2 VAL A 50 -3.476 9.083 7.131 1.00 0.00 C ATOM 0 H VAL A 50 -5.397 6.459 6.630 1.00 0.00 H new ATOM 0 HA VAL A 50 -5.703 9.150 5.464 1.00 0.00 H new ATOM 0 HB VAL A 50 -3.136 7.528 5.715 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -2.044 9.566 4.874 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -3.206 8.906 3.699 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -3.638 10.332 4.672 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -2.415 9.270 7.298 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -4.025 10.022 7.197 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -3.846 8.392 7.888 1.00 0.00 H new ATOM 765 N SER A 51 -6.222 8.010 3.315 1.00 0.00 N ATOM 766 CA SER A 51 -6.465 7.431 1.999 1.00 0.00 C ATOM 767 C SER A 51 -5.600 8.108 0.940 1.00 0.00 C ATOM 768 O SER A 51 -5.471 9.331 0.916 1.00 0.00 O ATOM 769 CB SER A 51 -7.943 7.562 1.626 1.00 0.00 C ATOM 770 OG SER A 51 -8.772 6.981 2.617 1.00 0.00 O ATOM 0 H SER A 51 -6.801 8.821 3.532 1.00 0.00 H new ATOM 0 HA SER A 51 -6.200 6.375 2.039 1.00 0.00 H new ATOM 0 HB2 SER A 51 -8.199 8.615 1.505 1.00 0.00 H new ATOM 0 HB3 SER A 51 -8.124 7.077 0.666 1.00 0.00 H new ATOM 0 HG SER A 51 -9.712 7.079 2.356 1.00 0.00 H new ATOM 776 N GLY A 52 -5.008 7.302 0.064 1.00 0.00 N ATOM 777 CA GLY A 52 -4.163 7.839 -0.986 1.00 0.00 C ATOM 778 C GLY A 52 -3.772 6.791 -2.009 1.00 0.00 C ATOM 779 O GLY A 52 -4.302 5.680 -2.003 1.00 0.00 O ATOM 0 H GLY A 52 -5.099 6.286 0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -4.685 8.654 -1.487 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.262 8.263 -0.542 1.00 0.00 H new ATOM 783 N ILE A 53 -2.843 7.145 -2.892 1.00 0.00 N ATOM 784 CA ILE A 53 -2.383 6.227 -3.926 1.00 0.00 C ATOM 785 C ILE A 53 -0.876 6.012 -3.839 1.00 0.00 C ATOM 786 O ILE A 53 -0.135 6.901 -3.419 1.00 0.00 O ATOM 787 CB ILE A 53 -2.737 6.742 -5.334 1.00 0.00 C ATOM 788 CG1 ILE A 53 -2.136 8.131 -5.559 1.00 0.00 C ATOM 789 CG2 ILE A 53 -4.246 6.774 -5.522 1.00 0.00 C ATOM 790 CD1 ILE A 53 -2.089 8.540 -7.014 1.00 0.00 C ATOM 0 H ILE A 53 -2.395 8.061 -2.911 1.00 0.00 H new ATOM 0 HA ILE A 53 -2.893 5.279 -3.756 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.313 6.060 -6.072 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -2.719 8.865 -5.002 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.125 8.151 -5.151 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -4.480 7.140 -6.522 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -4.649 5.769 -5.400 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -4.691 7.436 -4.779 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -1.651 9.535 -7.098 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.482 7.828 -7.573 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -3.100 8.553 -7.421 1.00 0.00 H new ATOM 802 N PHE A 54 -0.429 4.827 -4.241 1.00 0.00 N ATOM 803 CA PHE A 54 0.991 4.495 -4.209 1.00 0.00 C ATOM 804 C PHE A 54 1.306 3.363 -5.182 1.00 0.00 C ATOM 805 O PHE A 54 0.463 2.519 -5.486 1.00 0.00 O ATOM 806 CB PHE A 54 1.413 4.099 -2.793 1.00 0.00 C ATOM 807 CG PHE A 54 0.549 3.029 -2.188 1.00 0.00 C ATOM 808 CD1 PHE A 54 -0.604 3.360 -1.496 1.00 0.00 C ATOM 809 CD2 PHE A 54 0.891 1.692 -2.312 1.00 0.00 C ATOM 810 CE1 PHE A 54 -1.400 2.377 -0.937 1.00 0.00 C ATOM 811 CE2 PHE A 54 0.099 0.705 -1.756 1.00 0.00 C ATOM 812 CZ PHE A 54 -1.049 1.048 -1.069 1.00 0.00 C ATOM 0 H PHE A 54 -1.029 4.081 -4.593 1.00 0.00 H new ATOM 0 HA PHE A 54 1.552 5.379 -4.513 1.00 0.00 H new ATOM 0 HB2 PHE A 54 2.446 3.752 -2.814 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.386 4.982 -2.154 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.885 4.398 -1.392 1.00 0.00 H new ATOM 0 HD2 PHE A 54 1.787 1.418 -2.849 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.295 2.648 -0.398 1.00 0.00 H new ATOM 0 HE2 PHE A 54 0.378 -0.333 -1.859 1.00 0.00 H new ATOM 0 HZ PHE A 54 -1.671 0.278 -0.636 1.00 0.00 H new ATOM 822 N PRO A 55 2.550 3.343 -5.683 1.00 0.00 N ATOM 823 CA PRO A 55 3.007 2.320 -6.628 1.00 0.00 C ATOM 824 C PRO A 55 3.142 0.947 -5.977 1.00 0.00 C ATOM 825 O PRO A 55 3.100 0.824 -4.753 1.00 0.00 O ATOM 826 CB PRO A 55 4.376 2.836 -7.076 1.00 0.00 C ATOM 827 CG PRO A 55 4.844 3.694 -5.951 1.00 0.00 C ATOM 828 CD PRO A 55 3.608 4.317 -5.364 1.00 0.00 C ATOM 0 HA PRO A 55 2.301 2.178 -7.446 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.068 2.014 -7.261 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.301 3.405 -8.003 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.376 3.103 -5.205 1.00 0.00 H new ATOM 0 HG3 PRO A 55 5.536 4.458 -6.305 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.705 4.467 -4.289 1.00 0.00 H new ATOM 0 HD3 PRO A 55 3.402 5.293 -5.804 1.00 0.00 H new ATOM 836 N ALA A 56 3.304 -0.081 -6.803 1.00 0.00 N ATOM 837 CA ALA A 56 3.447 -1.444 -6.307 1.00 0.00 C ATOM 838 C ALA A 56 4.916 -1.805 -6.111 1.00 0.00 C ATOM 839 O ALA A 56 5.238 -2.834 -5.517 1.00 0.00 O ATOM 840 CB ALA A 56 2.783 -2.426 -7.261 1.00 0.00 C ATOM 0 H ALA A 56 3.339 0.004 -7.819 1.00 0.00 H new ATOM 0 HA ALA A 56 2.952 -1.505 -5.338 1.00 0.00 H new ATOM 0 HB1 ALA A 56 2.898 -3.440 -6.878 1.00 0.00 H new ATOM 0 HB2 ALA A 56 1.723 -2.189 -7.348 1.00 0.00 H new ATOM 0 HB3 ALA A 56 3.252 -2.354 -8.242 1.00 0.00 H new ATOM 846 N SER A 57 5.802 -0.953 -6.616 1.00 0.00 N ATOM 847 CA SER A 57 7.238 -1.185 -6.500 1.00 0.00 C ATOM 848 C SER A 57 7.739 -0.806 -5.110 1.00 0.00 C ATOM 849 O SER A 57 8.617 -1.466 -4.554 1.00 0.00 O ATOM 850 CB SER A 57 7.992 -0.384 -7.563 1.00 0.00 C ATOM 851 OG SER A 57 9.348 -0.789 -7.640 1.00 0.00 O ATOM 0 H SER A 57 5.552 -0.096 -7.109 1.00 0.00 H new ATOM 0 HA SER A 57 7.424 -2.248 -6.656 1.00 0.00 H new ATOM 0 HB2 SER A 57 7.513 -0.520 -8.533 1.00 0.00 H new ATOM 0 HB3 SER A 57 7.939 0.679 -7.327 1.00 0.00 H new ATOM 0 HG SER A 57 9.808 -0.263 -8.327 1.00 0.00 H new ATOM 857 N SER A 58 7.174 0.261 -4.555 1.00 0.00 N ATOM 858 CA SER A 58 7.565 0.731 -3.231 1.00 0.00 C ATOM 859 C SER A 58 7.037 -0.202 -2.145 1.00 0.00 C ATOM 860 O SER A 58 7.619 -0.309 -1.065 1.00 0.00 O ATOM 861 CB SER A 58 7.046 2.151 -2.996 1.00 0.00 C ATOM 862 OG SER A 58 7.777 3.094 -3.761 1.00 0.00 O ATOM 0 H SER A 58 6.444 0.816 -5.001 1.00 0.00 H new ATOM 0 HA SER A 58 8.654 0.737 -3.182 1.00 0.00 H new ATOM 0 HB2 SER A 58 5.990 2.204 -3.260 1.00 0.00 H new ATOM 0 HB3 SER A 58 7.123 2.399 -1.937 1.00 0.00 H new ATOM 0 HG SER A 58 7.425 3.993 -3.595 1.00 0.00 H new ATOM 868 N VAL A 59 5.930 -0.876 -2.440 1.00 0.00 N ATOM 869 CA VAL A 59 5.323 -1.801 -1.490 1.00 0.00 C ATOM 870 C VAL A 59 5.414 -3.238 -1.989 1.00 0.00 C ATOM 871 O VAL A 59 5.869 -3.491 -3.104 1.00 0.00 O ATOM 872 CB VAL A 59 3.845 -1.451 -1.233 1.00 0.00 C ATOM 873 CG1 VAL A 59 3.710 -0.010 -0.766 1.00 0.00 C ATOM 874 CG2 VAL A 59 3.015 -1.694 -2.485 1.00 0.00 C ATOM 0 H VAL A 59 5.435 -0.799 -3.329 1.00 0.00 H new ATOM 0 HA VAL A 59 5.879 -1.707 -0.557 1.00 0.00 H new ATOM 0 HB VAL A 59 3.468 -2.100 -0.443 1.00 0.00 H new ATOM 0 HG11 VAL A 59 2.659 0.218 -0.590 1.00 0.00 H new ATOM 0 HG12 VAL A 59 4.271 0.127 0.158 1.00 0.00 H new ATOM 0 HG13 VAL A 59 4.103 0.659 -1.532 1.00 0.00 H new ATOM 0 HG21 VAL A 59 1.973 -1.442 -2.286 1.00 0.00 H new ATOM 0 HG22 VAL A 59 3.390 -1.071 -3.297 1.00 0.00 H new ATOM 0 HG23 VAL A 59 3.086 -2.744 -2.770 1.00 0.00 H new ATOM 884 N GLU A 60 4.978 -4.177 -1.154 1.00 0.00 N ATOM 885 CA GLU A 60 5.012 -5.591 -1.511 1.00 0.00 C ATOM 886 C GLU A 60 3.802 -6.325 -0.940 1.00 0.00 C ATOM 887 O GLU A 60 3.356 -6.039 0.171 1.00 0.00 O ATOM 888 CB GLU A 60 6.302 -6.238 -1.002 1.00 0.00 C ATOM 889 CG GLU A 60 7.461 -6.133 -1.978 1.00 0.00 C ATOM 890 CD GLU A 60 7.221 -6.914 -3.256 1.00 0.00 C ATOM 891 OE1 GLU A 60 7.033 -8.146 -3.171 1.00 0.00 O ATOM 892 OE2 GLU A 60 7.221 -6.294 -4.339 1.00 0.00 O ATOM 0 H GLU A 60 4.598 -3.984 -0.227 1.00 0.00 H new ATOM 0 HA GLU A 60 4.981 -5.666 -2.598 1.00 0.00 H new ATOM 0 HB2 GLU A 60 6.587 -5.769 -0.060 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.112 -7.290 -0.789 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.630 -5.085 -2.224 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.369 -6.499 -1.498 1.00 0.00 H new ATOM 899 N VAL A 61 3.275 -7.273 -1.709 1.00 0.00 N ATOM 900 CA VAL A 61 2.117 -8.049 -1.280 1.00 0.00 C ATOM 901 C VAL A 61 2.543 -9.277 -0.485 1.00 0.00 C ATOM 902 O VAL A 61 1.746 -10.186 -0.253 1.00 0.00 O ATOM 903 CB VAL A 61 1.267 -8.499 -2.483 1.00 0.00 C ATOM 904 CG1 VAL A 61 -0.068 -9.056 -2.015 1.00 0.00 C ATOM 905 CG2 VAL A 61 1.062 -7.344 -3.452 1.00 0.00 C ATOM 0 H VAL A 61 3.631 -7.522 -2.632 1.00 0.00 H new ATOM 0 HA VAL A 61 1.517 -7.398 -0.644 1.00 0.00 H new ATOM 0 HB VAL A 61 1.801 -9.292 -3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -0.655 -9.369 -2.879 1.00 0.00 H new ATOM 0 HG12 VAL A 61 0.104 -9.913 -1.363 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.611 -8.286 -1.467 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.459 -7.680 -4.296 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.550 -6.528 -2.942 1.00 0.00 H new ATOM 0 HG23 VAL A 61 2.030 -6.996 -3.813 1.00 0.00 H new ATOM 915 N ILE A 62 3.805 -9.298 -0.069 1.00 0.00 N ATOM 916 CA ILE A 62 4.337 -10.415 0.702 1.00 0.00 C ATOM 917 C ILE A 62 3.785 -10.413 2.124 1.00 0.00 C ATOM 918 O ILE A 62 3.627 -11.466 2.741 1.00 0.00 O ATOM 919 CB ILE A 62 5.875 -10.377 0.761 1.00 0.00 C ATOM 920 CG1 ILE A 62 6.349 -9.110 1.476 1.00 0.00 C ATOM 921 CG2 ILE A 62 6.460 -10.451 -0.642 1.00 0.00 C ATOM 922 CD1 ILE A 62 6.494 -9.279 2.972 1.00 0.00 C ATOM 0 H ILE A 62 4.478 -8.554 -0.253 1.00 0.00 H new ATOM 0 HA ILE A 62 4.024 -11.327 0.194 1.00 0.00 H new ATOM 0 HB ILE A 62 6.224 -11.242 1.326 1.00 0.00 H new ATOM 0 HG12 ILE A 62 7.308 -8.804 1.058 1.00 0.00 H new ATOM 0 HG13 ILE A 62 5.643 -8.304 1.276 1.00 0.00 H new ATOM 0 HG21 ILE A 62 7.548 -10.423 -0.584 1.00 0.00 H new ATOM 0 HG22 ILE A 62 6.146 -11.379 -1.119 1.00 0.00 H new ATOM 0 HG23 ILE A 62 6.106 -9.604 -1.229 1.00 0.00 H new ATOM 0 HD11 ILE A 62 6.833 -8.342 3.413 1.00 0.00 H new ATOM 0 HD12 ILE A 62 5.531 -9.555 3.402 1.00 0.00 H new ATOM 0 HD13 ILE A 62 7.222 -10.063 3.181 1.00 0.00 H new