USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 484 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 18 CYS SG : rot -111:sc= -3.32! USER MOD Single : A 21 LYS NZ :NH3+ -167:sc= -0.0616 (180deg=-0.271) USER MOD Single : A 22 ASN : amide:sc= -0.0237 X(o=-0.024,f=0) USER MOD Single : A 25 MET CE :methyl 149:sc= -0.65 (180deg=-1.66!) USER MOD Single : A 27 SER OG : rot 160:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 33:sc= 0.059 USER MOD Single : A 32 LYS NZ :NH3+ -166:sc= -0.0184 (180deg=-0.199) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.128 K(o=-0.13,f=-1.7) USER MOD Single : A 50 THR OG1 : rot -59:sc= 1.18 USER MOD Single : A 51 SER OG : rot 180:sc= 0.538 USER MOD Single : A 56 THR OG1 : rot 180:sc= 0.573 USER MOD Single : A 59 CYS SG : rot 27:sc= 0.23 USER MOD Single : A 64 MET CE :methyl -157:sc= -1.03 (180deg=-1.44) USER MOD Single : A 66 SER OG : rot -21:sc= 0.655 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 71 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.03) USER MOD Single : A 73 SER OG : rot 180:sc= 0 USER MOD Single : A 83 ASN : amide:sc= -0.0358 X(o=-0.036,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 29 N ILE A 17 -9.933 6.737 3.633 1.00 0.70 N ATOM 30 CA ILE A 17 -10.613 6.195 2.457 1.00 0.64 C ATOM 31 C ILE A 17 -11.124 4.785 2.739 1.00 0.57 C ATOM 32 O ILE A 17 -12.253 4.432 2.396 1.00 0.57 O ATOM 33 CB ILE A 17 -9.689 6.168 1.212 1.00 0.65 C ATOM 34 CG1 ILE A 17 -9.423 7.586 0.699 1.00 0.74 C ATOM 35 CG2 ILE A 17 -10.294 5.319 0.100 1.00 0.65 C ATOM 36 CD1 ILE A 17 -8.548 8.420 1.603 1.00 0.80 C ATOM 0 HA ILE A 17 -11.453 6.855 2.242 1.00 0.64 H new ATOM 0 HB ILE A 17 -8.742 5.721 1.515 1.00 0.65 H new ATOM 0 HG12 ILE A 17 -8.954 7.522 -0.283 1.00 0.74 H new ATOM 0 HG13 ILE A 17 -10.377 8.096 0.565 1.00 0.74 H new ATOM 0 HG21 ILE A 17 -9.626 5.317 -0.761 1.00 0.65 H new ATOM 0 HG22 ILE A 17 -10.431 4.298 0.455 1.00 0.65 H new ATOM 0 HG23 ILE A 17 -11.259 5.734 -0.191 1.00 0.65 H new ATOM 0 HD11 ILE A 17 -8.410 9.409 1.165 1.00 0.80 H new ATOM 0 HD12 ILE A 17 -9.023 8.518 2.579 1.00 0.80 H new ATOM 0 HD13 ILE A 17 -7.578 7.936 1.718 1.00 0.80 H new ATOM 48 N CYS A 18 -10.293 4.004 3.406 1.00 0.55 N ATOM 49 CA CYS A 18 -10.629 2.630 3.738 1.00 0.51 C ATOM 50 C CYS A 18 -11.634 2.609 4.887 1.00 0.53 C ATOM 51 O CYS A 18 -12.570 1.808 4.906 1.00 0.51 O ATOM 52 CB CYS A 18 -9.354 1.873 4.119 1.00 0.52 C ATOM 53 SG CYS A 18 -9.553 0.085 4.254 1.00 1.35 S ATOM 0 H CYS A 18 -9.373 4.301 3.731 1.00 0.55 H new ATOM 0 HA CYS A 18 -11.082 2.142 2.875 1.00 0.51 H new ATOM 0 HB2 CYS A 18 -8.586 2.085 3.375 1.00 0.52 H new ATOM 0 HB3 CYS A 18 -8.990 2.258 5.072 1.00 0.52 H new ATOM 0 HG CYS A 18 -9.429 -0.273 5.498 1.00 1.35 H new ATOM 59 N LEU A 19 -11.433 3.523 5.829 1.00 0.58 N ATOM 60 CA LEU A 19 -12.300 3.653 6.995 1.00 0.63 C ATOM 61 C LEU A 19 -13.728 3.956 6.569 1.00 0.63 C ATOM 62 O LEU A 19 -14.675 3.276 6.977 1.00 0.63 O ATOM 63 CB LEU A 19 -11.793 4.785 7.883 1.00 0.72 C ATOM 64 CG LEU A 19 -12.481 4.916 9.242 1.00 0.83 C ATOM 65 CD1 LEU A 19 -12.151 3.725 10.127 1.00 1.14 C ATOM 66 CD2 LEU A 19 -12.076 6.218 9.918 1.00 1.16 C ATOM 0 H LEU A 19 -10.665 4.194 5.807 1.00 0.58 H new ATOM 0 HA LEU A 19 -12.286 2.712 7.544 1.00 0.63 H new ATOM 0 HB2 LEU A 19 -10.725 4.643 8.049 1.00 0.72 H new ATOM 0 HB3 LEU A 19 -11.910 5.725 7.344 1.00 0.72 H new ATOM 0 HG LEU A 19 -13.559 4.932 9.083 1.00 0.83 H new ATOM 0 HD11 LEU A 19 -12.650 3.837 11.089 1.00 1.14 H new ATOM 0 HD12 LEU A 19 -12.493 2.809 9.646 1.00 1.14 H new ATOM 0 HD13 LEU A 19 -11.073 3.674 10.281 1.00 1.14 H new ATOM 0 HD21 LEU A 19 -12.574 6.297 10.884 1.00 1.16 H new ATOM 0 HD22 LEU A 19 -10.996 6.231 10.064 1.00 1.16 H new ATOM 0 HD23 LEU A 19 -12.368 7.060 9.290 1.00 1.16 H new ATOM 78 N ARG A 20 -13.863 4.993 5.756 1.00 0.64 N ATOM 79 CA ARG A 20 -15.153 5.437 5.241 1.00 0.65 C ATOM 80 C ARG A 20 -15.879 4.321 4.503 1.00 0.58 C ATOM 81 O ARG A 20 -17.100 4.189 4.602 1.00 0.60 O ATOM 82 CB ARG A 20 -14.941 6.609 4.287 1.00 0.69 C ATOM 83 CG ARG A 20 -16.224 7.148 3.682 1.00 0.82 C ATOM 84 CD ARG A 20 -15.932 8.187 2.619 1.00 1.37 C ATOM 85 NE ARG A 20 -17.145 8.670 1.966 1.00 2.06 N ATOM 86 CZ ARG A 20 -17.148 9.297 0.794 1.00 2.90 C ATOM 87 NH1 ARG A 20 -16.006 9.496 0.147 1.00 3.23 N ATOM 88 NH2 ARG A 20 -18.288 9.722 0.267 1.00 3.84 N ATOM 0 H ARG A 20 -13.076 5.555 5.432 1.00 0.64 H new ATOM 0 HA ARG A 20 -15.766 5.739 6.090 1.00 0.65 H new ATOM 0 HB2 ARG A 20 -14.437 7.414 4.822 1.00 0.69 H new ATOM 0 HB3 ARG A 20 -14.275 6.295 3.483 1.00 0.69 H new ATOM 0 HG2 ARG A 20 -16.796 6.329 3.247 1.00 0.82 H new ATOM 0 HG3 ARG A 20 -16.842 7.588 4.465 1.00 0.82 H new ATOM 0 HD2 ARG A 20 -15.406 9.028 3.071 1.00 1.37 H new ATOM 0 HD3 ARG A 20 -15.265 7.760 1.870 1.00 1.37 H new ATOM 0 HE ARG A 20 -18.038 8.518 2.434 1.00 2.06 H new ATOM 0 HH11 ARG A 20 -15.128 9.168 0.549 1.00 3.23 H new ATOM 0 HH12 ARG A 20 -16.007 9.977 -0.752 1.00 3.23 H new ATOM 0 HH21 ARG A 20 -19.167 9.568 0.761 1.00 3.84 H new ATOM 0 HH22 ARG A 20 -18.286 10.203 -0.633 1.00 3.84 H new ATOM 102 N LYS A 21 -15.119 3.518 3.771 1.00 0.51 N ATOM 103 CA LYS A 21 -15.677 2.434 2.968 1.00 0.46 C ATOM 104 C LYS A 21 -16.130 1.263 3.830 1.00 0.45 C ATOM 105 O LYS A 21 -16.535 0.221 3.315 1.00 0.44 O ATOM 106 CB LYS A 21 -14.640 1.954 1.958 1.00 0.41 C ATOM 107 CG LYS A 21 -14.869 2.485 0.559 1.00 0.52 C ATOM 108 CD LYS A 21 -16.181 1.972 0.002 1.00 0.72 C ATOM 109 CE LYS A 21 -16.427 2.477 -1.405 1.00 0.72 C ATOM 110 NZ LYS A 21 -16.419 3.962 -1.475 1.00 1.10 N ATOM 0 H LYS A 21 -14.104 3.597 3.716 1.00 0.51 H new ATOM 0 HA LYS A 21 -16.552 2.824 2.449 1.00 0.46 H new ATOM 0 HB2 LYS A 21 -13.649 2.257 2.295 1.00 0.41 H new ATOM 0 HB3 LYS A 21 -14.648 0.864 1.930 1.00 0.41 H new ATOM 0 HG2 LYS A 21 -14.876 3.575 0.574 1.00 0.52 H new ATOM 0 HG3 LYS A 21 -14.048 2.180 -0.090 1.00 0.52 H new ATOM 0 HD2 LYS A 21 -16.175 0.882 0.002 1.00 0.72 H new ATOM 0 HD3 LYS A 21 -16.999 2.286 0.650 1.00 0.72 H new ATOM 0 HE2 LYS A 21 -15.662 2.079 -2.072 1.00 0.72 H new ATOM 0 HE3 LYS A 21 -17.387 2.103 -1.762 1.00 0.72 H new ATOM 0 HZ1 LYS A 21 -16.804 4.268 -2.391 1.00 1.10 H new ATOM 0 HZ2 LYS A 21 -17.004 4.349 -0.707 1.00 1.10 H new ATOM 0 HZ3 LYS A 21 -15.444 4.309 -1.376 1.00 1.10 H new ATOM 124 N ASN A 22 -16.059 1.455 5.141 1.00 0.48 N ATOM 125 CA ASN A 22 -16.448 0.461 6.115 1.00 0.50 C ATOM 126 C ASN A 22 -15.517 -0.742 6.066 1.00 0.42 C ATOM 127 O ASN A 22 -15.899 -1.865 6.403 1.00 0.49 O ATOM 128 CB ASN A 22 -17.894 0.035 5.912 1.00 0.59 C ATOM 129 CG ASN A 22 -18.875 1.185 6.027 1.00 1.08 C ATOM 130 OD1 ASN A 22 -19.363 1.496 7.114 1.00 1.55 O ATOM 131 ND2 ASN A 22 -19.185 1.819 4.907 1.00 1.92 N ATOM 0 H ASN A 22 -15.723 2.323 5.558 1.00 0.48 H new ATOM 0 HA ASN A 22 -16.366 0.912 7.104 1.00 0.50 H new ATOM 0 HB2 ASN A 22 -17.996 -0.425 4.929 1.00 0.59 H new ATOM 0 HB3 ASN A 22 -18.149 -0.727 6.649 1.00 0.59 H new ATOM 0 HD21 ASN A 22 -19.848 2.593 4.926 1.00 1.92 H new ATOM 0 HD22 ASN A 22 -18.760 1.533 4.025 1.00 1.92 H new ATOM 138 N TRP A 23 -14.292 -0.497 5.640 1.00 0.35 N ATOM 139 CA TRP A 23 -13.271 -1.521 5.631 1.00 0.29 C ATOM 140 C TRP A 23 -12.359 -1.323 6.835 1.00 0.34 C ATOM 141 O TRP A 23 -12.245 -0.210 7.357 1.00 0.40 O ATOM 142 CB TRP A 23 -12.435 -1.451 4.348 1.00 0.26 C ATOM 143 CG TRP A 23 -13.214 -1.556 3.071 1.00 0.24 C ATOM 144 CD1 TRP A 23 -14.385 -2.222 2.858 1.00 0.25 C ATOM 145 CD2 TRP A 23 -12.841 -0.988 1.814 1.00 0.24 C ATOM 146 NE1 TRP A 23 -14.770 -2.090 1.539 1.00 0.25 N ATOM 147 CE2 TRP A 23 -13.831 -1.340 0.879 1.00 0.25 C ATOM 148 CE3 TRP A 23 -11.763 -0.211 1.394 1.00 0.27 C ATOM 149 CZ2 TRP A 23 -13.766 -0.940 -0.454 1.00 0.29 C ATOM 150 CZ3 TRP A 23 -11.699 0.185 0.077 1.00 0.31 C ATOM 151 CH2 TRP A 23 -12.693 -0.179 -0.836 1.00 0.31 C ATOM 0 H TRP A 23 -13.981 0.411 5.294 1.00 0.35 H new ATOM 0 HA TRP A 23 -13.755 -2.497 5.676 1.00 0.29 H new ATOM 0 HB2 TRP A 23 -11.885 -0.510 4.343 1.00 0.26 H new ATOM 0 HB3 TRP A 23 -11.696 -2.252 4.371 1.00 0.26 H new ATOM 0 HD1 TRP A 23 -14.931 -2.772 3.611 1.00 0.25 H new ATOM 0 HE1 TRP A 23 -15.614 -2.485 1.124 1.00 0.25 H new ATOM 0 HE3 TRP A 23 -10.990 0.076 2.091 1.00 0.27 H new ATOM 0 HZ2 TRP A 23 -14.534 -1.220 -1.160 1.00 0.29 H new ATOM 0 HZ3 TRP A 23 -10.867 0.787 -0.256 1.00 0.31 H new ATOM 0 HH2 TRP A 23 -12.613 0.146 -1.863 1.00 0.31 H new ATOM 162 N PRO A 24 -11.718 -2.394 7.310 1.00 0.34 N ATOM 163 CA PRO A 24 -10.736 -2.300 8.388 1.00 0.40 C ATOM 164 C PRO A 24 -9.418 -1.733 7.867 1.00 0.39 C ATOM 165 O PRO A 24 -9.264 -1.537 6.661 1.00 0.41 O ATOM 166 CB PRO A 24 -10.578 -3.748 8.841 1.00 0.43 C ATOM 167 CG PRO A 24 -10.880 -4.556 7.628 1.00 0.44 C ATOM 168 CD PRO A 24 -11.893 -3.776 6.834 1.00 0.34 C ATOM 0 HA PRO A 24 -11.041 -1.636 9.197 1.00 0.40 H new ATOM 0 HB2 PRO A 24 -9.569 -3.942 9.205 1.00 0.43 H new ATOM 0 HB3 PRO A 24 -11.262 -3.985 9.656 1.00 0.43 H new ATOM 0 HG2 PRO A 24 -9.977 -4.728 7.042 1.00 0.44 H new ATOM 0 HG3 PRO A 24 -11.273 -5.535 7.902 1.00 0.44 H new ATOM 0 HD2 PRO A 24 -11.711 -3.857 5.762 1.00 0.34 H new ATOM 0 HD3 PRO A 24 -12.906 -4.136 7.013 1.00 0.34 H new ATOM 176 N MET A 25 -8.470 -1.468 8.758 1.00 0.47 N ATOM 177 CA MET A 25 -7.195 -0.881 8.367 1.00 0.47 C ATOM 178 C MET A 25 -6.437 -1.806 7.421 1.00 0.38 C ATOM 179 O MET A 25 -6.261 -2.992 7.705 1.00 0.44 O ATOM 180 CB MET A 25 -6.360 -0.593 9.609 1.00 0.61 C ATOM 181 CG MET A 25 -7.029 0.360 10.592 1.00 0.70 C ATOM 182 SD MET A 25 -7.186 2.053 9.971 1.00 0.90 S ATOM 183 CE MET A 25 -8.790 1.992 9.167 1.00 1.00 C ATOM 0 H MET A 25 -8.561 -1.651 9.757 1.00 0.47 H new ATOM 0 HA MET A 25 -7.389 0.053 7.840 1.00 0.47 H new ATOM 0 HB2 MET A 25 -6.146 -1.533 10.117 1.00 0.61 H new ATOM 0 HB3 MET A 25 -5.403 -0.171 9.302 1.00 0.61 H new ATOM 0 HG2 MET A 25 -8.020 -0.021 10.837 1.00 0.70 H new ATOM 0 HG3 MET A 25 -6.455 0.374 11.519 1.00 0.70 H new ATOM 0 HE1 MET A 25 -9.265 2.971 9.229 1.00 1.00 H new ATOM 0 HE2 MET A 25 -8.662 1.716 8.120 1.00 1.00 H new ATOM 0 HE3 MET A 25 -9.418 1.252 9.663 1.00 1.00 H new ATOM 193 N PRO A 26 -6.014 -1.269 6.263 1.00 0.32 N ATOM 194 CA PRO A 26 -5.264 -2.020 5.244 1.00 0.25 C ATOM 195 C PRO A 26 -4.004 -2.685 5.779 1.00 0.23 C ATOM 196 O PRO A 26 -3.512 -2.360 6.862 1.00 0.27 O ATOM 197 CB PRO A 26 -4.870 -0.945 4.233 1.00 0.30 C ATOM 198 CG PRO A 26 -5.906 0.108 4.380 1.00 0.46 C ATOM 199 CD PRO A 26 -6.259 0.122 5.839 1.00 0.44 C ATOM 0 HA PRO A 26 -5.868 -2.834 4.844 1.00 0.25 H new ATOM 0 HB2 PRO A 26 -3.874 -0.553 4.440 1.00 0.30 H new ATOM 0 HB3 PRO A 26 -4.851 -1.343 3.219 1.00 0.30 H new ATOM 0 HG2 PRO A 26 -5.528 1.078 4.058 1.00 0.46 H new ATOM 0 HG3 PRO A 26 -6.780 -0.113 3.767 1.00 0.46 H new ATOM 0 HD2 PRO A 26 -5.641 0.826 6.395 1.00 0.44 H new ATOM 0 HD3 PRO A 26 -7.297 0.414 5.999 1.00 0.44 H new ATOM 207 N SER A 27 -3.482 -3.605 4.991 1.00 0.20 N ATOM 208 CA SER A 27 -2.253 -4.293 5.324 1.00 0.20 C ATOM 209 C SER A 27 -1.073 -3.516 4.766 1.00 0.17 C ATOM 210 O SER A 27 -1.158 -2.965 3.667 1.00 0.17 O ATOM 211 CB SER A 27 -2.272 -5.701 4.738 1.00 0.25 C ATOM 212 OG SER A 27 -1.148 -6.458 5.153 1.00 0.30 O ATOM 0 H SER A 27 -3.897 -3.895 4.106 1.00 0.20 H new ATOM 0 HA SER A 27 -2.159 -4.363 6.408 1.00 0.20 H new ATOM 0 HB2 SER A 27 -3.186 -6.210 5.044 1.00 0.25 H new ATOM 0 HB3 SER A 27 -2.289 -5.642 3.650 1.00 0.25 H new ATOM 0 HG SER A 27 -1.337 -7.413 5.041 1.00 0.30 H new ATOM 218 N TYR A 28 0.021 -3.475 5.509 1.00 0.17 N ATOM 219 CA TYR A 28 1.206 -2.758 5.078 1.00 0.17 C ATOM 220 C TYR A 28 2.431 -3.580 5.468 1.00 0.20 C ATOM 221 O TYR A 28 2.769 -3.676 6.648 1.00 0.25 O ATOM 222 CB TYR A 28 1.274 -1.355 5.714 1.00 0.20 C ATOM 223 CG TYR A 28 0.187 -0.400 5.249 1.00 0.19 C ATOM 224 CD1 TYR A 28 -1.033 -0.328 5.909 1.00 0.20 C ATOM 225 CD2 TYR A 28 0.376 0.425 4.143 1.00 0.22 C ATOM 226 CE1 TYR A 28 -2.026 0.534 5.483 1.00 0.23 C ATOM 227 CE2 TYR A 28 -0.611 1.285 3.711 1.00 0.25 C ATOM 228 CZ TYR A 28 -1.809 1.338 4.384 1.00 0.25 C ATOM 229 OH TYR A 28 -2.800 2.194 3.954 1.00 0.30 O ATOM 0 H TYR A 28 0.111 -3.932 6.416 1.00 0.17 H new ATOM 0 HA TYR A 28 1.172 -2.620 3.997 1.00 0.17 H new ATOM 0 HB2 TYR A 28 1.211 -1.457 6.797 1.00 0.20 H new ATOM 0 HB3 TYR A 28 2.246 -0.915 5.491 1.00 0.20 H new ATOM 0 HD1 TYR A 28 -1.209 -0.956 6.770 1.00 0.20 H new ATOM 0 HD2 TYR A 28 1.316 0.390 3.612 1.00 0.22 H new ATOM 0 HE1 TYR A 28 -2.968 0.578 6.009 1.00 0.23 H new ATOM 0 HE2 TYR A 28 -0.444 1.914 2.849 1.00 0.25 H new ATOM 0 HH TYR A 28 -2.486 2.690 3.169 1.00 0.30 H new ATOM 239 N ARG A 29 3.098 -4.166 4.476 1.00 0.23 N ATOM 240 CA ARG A 29 4.197 -5.097 4.708 1.00 0.33 C ATOM 241 C ARG A 29 5.211 -4.974 3.574 1.00 0.24 C ATOM 242 O ARG A 29 4.876 -5.213 2.413 1.00 0.22 O ATOM 243 CB ARG A 29 3.679 -6.543 4.763 1.00 0.50 C ATOM 244 CG ARG A 29 2.689 -6.825 5.884 1.00 1.34 C ATOM 245 CD ARG A 29 3.331 -6.658 7.250 1.00 1.55 C ATOM 246 NE ARG A 29 2.414 -7.000 8.335 1.00 2.13 N ATOM 247 CZ ARG A 29 2.021 -6.143 9.278 1.00 2.75 C ATOM 248 NH1 ARG A 29 2.348 -4.858 9.193 1.00 2.84 N ATOM 249 NH2 ARG A 29 1.267 -6.565 10.283 1.00 3.69 N ATOM 0 H ARG A 29 2.891 -4.008 3.490 1.00 0.23 H new ATOM 0 HA ARG A 29 4.666 -4.853 5.661 1.00 0.33 H new ATOM 0 HB2 ARG A 29 3.205 -6.781 3.811 1.00 0.50 H new ATOM 0 HB3 ARG A 29 4.530 -7.215 4.872 1.00 0.50 H new ATOM 0 HG2 ARG A 29 1.837 -6.151 5.796 1.00 1.34 H new ATOM 0 HG3 ARG A 29 2.304 -7.840 5.784 1.00 1.34 H new ATOM 0 HD2 ARG A 29 4.217 -7.289 7.313 1.00 1.55 H new ATOM 0 HD3 ARG A 29 3.665 -5.627 7.369 1.00 1.55 H new ATOM 0 HE ARG A 29 2.052 -7.953 8.373 1.00 2.13 H new ATOM 0 HH11 ARG A 29 2.902 -4.524 8.404 1.00 2.84 H new ATOM 0 HH12 ARG A 29 2.045 -4.206 9.916 1.00 2.84 H new ATOM 0 HH21 ARG A 29 0.988 -7.545 10.335 1.00 3.69 H new ATOM 0 HH22 ARG A 29 0.966 -5.910 11.005 1.00 3.69 H new ATOM 263 N CYS A 30 6.437 -4.591 3.899 1.00 0.31 N ATOM 264 CA CYS A 30 7.462 -4.401 2.880 1.00 0.31 C ATOM 265 C CYS A 30 7.882 -5.735 2.274 1.00 0.27 C ATOM 266 O CYS A 30 8.181 -6.692 2.990 1.00 0.30 O ATOM 267 CB CYS A 30 8.672 -3.662 3.462 1.00 0.45 C ATOM 268 SG CYS A 30 9.364 -4.420 4.948 1.00 1.53 S ATOM 0 H CYS A 30 6.746 -4.406 4.853 1.00 0.31 H new ATOM 0 HA CYS A 30 7.039 -3.789 2.083 1.00 0.31 H new ATOM 0 HB2 CYS A 30 9.450 -3.607 2.701 1.00 0.45 H new ATOM 0 HB3 CYS A 30 8.380 -2.638 3.693 1.00 0.45 H new ATOM 0 HG CYS A 30 9.222 -5.711 4.883 1.00 1.53 H new ATOM 274 N VAL A 31 7.870 -5.797 0.949 1.00 0.26 N ATOM 275 CA VAL A 31 8.221 -7.018 0.241 1.00 0.28 C ATOM 276 C VAL A 31 9.721 -7.119 0.034 1.00 0.27 C ATOM 277 O VAL A 31 10.288 -8.213 0.021 1.00 0.32 O ATOM 278 CB VAL A 31 7.509 -7.120 -1.121 1.00 0.34 C ATOM 279 CG1 VAL A 31 6.008 -7.208 -0.922 1.00 1.15 C ATOM 280 CG2 VAL A 31 7.850 -5.948 -2.030 1.00 1.15 C ATOM 0 H VAL A 31 7.621 -5.015 0.344 1.00 0.26 H new ATOM 0 HA VAL A 31 7.887 -7.846 0.866 1.00 0.28 H new ATOM 0 HB VAL A 31 7.863 -8.028 -1.609 1.00 0.34 H new ATOM 0 HG11 VAL A 31 5.516 -7.280 -1.892 1.00 1.15 H new ATOM 0 HG12 VAL A 31 5.771 -8.091 -0.329 1.00 1.15 H new ATOM 0 HG13 VAL A 31 5.657 -6.317 -0.402 1.00 1.15 H new ATOM 0 HG21 VAL A 31 7.327 -6.060 -2.980 1.00 1.15 H new ATOM 0 HG22 VAL A 31 7.543 -5.017 -1.554 1.00 1.15 H new ATOM 0 HG23 VAL A 31 8.925 -5.927 -2.208 1.00 1.15 H new ATOM 290 N LYS A 32 10.361 -5.978 -0.138 1.00 0.24 N ATOM 291 CA LYS A 32 11.806 -5.924 -0.287 1.00 0.26 C ATOM 292 C LYS A 32 12.379 -4.776 0.539 1.00 0.31 C ATOM 293 O LYS A 32 11.967 -3.623 0.386 1.00 0.31 O ATOM 294 CB LYS A 32 12.173 -5.723 -1.757 1.00 0.30 C ATOM 295 CG LYS A 32 13.660 -5.841 -2.040 1.00 0.61 C ATOM 296 CD LYS A 32 13.951 -5.761 -3.528 1.00 1.14 C ATOM 297 CE LYS A 32 15.445 -5.780 -3.809 1.00 1.37 C ATOM 298 NZ LYS A 32 16.127 -4.569 -3.281 1.00 2.25 N ATOM 0 H LYS A 32 9.900 -5.069 -0.178 1.00 0.24 H new ATOM 0 HA LYS A 32 12.227 -6.865 0.067 1.00 0.26 H new ATOM 0 HB2 LYS A 32 11.639 -6.458 -2.359 1.00 0.30 H new ATOM 0 HB3 LYS A 32 11.829 -4.739 -2.076 1.00 0.30 H new ATOM 0 HG2 LYS A 32 14.195 -5.046 -1.520 1.00 0.61 H new ATOM 0 HG3 LYS A 32 14.033 -6.786 -1.646 1.00 0.61 H new ATOM 0 HD2 LYS A 32 13.474 -6.598 -4.038 1.00 1.14 H new ATOM 0 HD3 LYS A 32 13.515 -4.849 -3.936 1.00 1.14 H new ATOM 0 HE2 LYS A 32 15.887 -6.670 -3.360 1.00 1.37 H new ATOM 0 HE3 LYS A 32 15.611 -5.850 -4.884 1.00 1.37 H new ATOM 0 HZ1 LYS A 32 17.081 -4.501 -3.690 1.00 2.25 H new ATOM 0 HZ2 LYS A 32 15.579 -3.723 -3.537 1.00 2.25 H new ATOM 0 HZ3 LYS A 32 16.199 -4.635 -2.246 1.00 2.25 H new ATOM 415 N ARG A 41 16.786 1.042 0.082 1.00 0.39 N ATOM 416 CA ARG A 41 15.508 1.436 -0.473 1.00 0.33 C ATOM 417 C ARG A 41 14.470 0.370 -0.172 1.00 0.28 C ATOM 418 O ARG A 41 14.770 -0.825 -0.152 1.00 0.36 O ATOM 419 CB ARG A 41 15.615 1.644 -1.984 1.00 0.39 C ATOM 420 CG ARG A 41 16.349 0.518 -2.696 1.00 1.16 C ATOM 421 CD ARG A 41 16.295 0.675 -4.204 1.00 1.48 C ATOM 422 NE ARG A 41 16.818 1.964 -4.646 1.00 2.15 N ATOM 423 CZ ARG A 41 16.650 2.449 -5.874 1.00 2.71 C ATOM 424 NH1 ARG A 41 16.005 1.735 -6.789 1.00 2.69 N ATOM 425 NH2 ARG A 41 17.136 3.643 -6.185 1.00 3.64 N ATOM 0 HA ARG A 41 15.206 2.378 -0.016 1.00 0.33 H new ATOM 0 HB2 ARG A 41 14.613 1.737 -2.403 1.00 0.39 H new ATOM 0 HB3 ARG A 41 16.130 2.585 -2.179 1.00 0.39 H new ATOM 0 HG2 ARG A 41 17.389 0.499 -2.370 1.00 1.16 H new ATOM 0 HG3 ARG A 41 15.908 -0.438 -2.414 1.00 1.16 H new ATOM 0 HD2 ARG A 41 16.867 -0.126 -4.671 1.00 1.48 H new ATOM 0 HD3 ARG A 41 15.264 0.569 -4.541 1.00 1.48 H new ATOM 0 HE ARG A 41 17.342 2.525 -3.975 1.00 2.15 H new ATOM 0 HH11 ARG A 41 15.638 0.814 -6.551 1.00 2.69 H new ATOM 0 HH12 ARG A 41 15.877 2.108 -7.730 1.00 2.69 H new ATOM 0 HH21 ARG A 41 17.638 4.188 -5.484 1.00 3.64 H new ATOM 0 HH22 ARG A 41 17.008 4.016 -7.126 1.00 3.64 H new ATOM 439 N PHE A 42 13.257 0.815 0.073 1.00 0.23 N ATOM 440 CA PHE A 42 12.188 -0.071 0.465 1.00 0.24 C ATOM 441 C PHE A 42 11.153 -0.161 -0.637 1.00 0.19 C ATOM 442 O PHE A 42 10.724 0.852 -1.190 1.00 0.20 O ATOM 443 CB PHE A 42 11.539 0.407 1.766 1.00 0.32 C ATOM 444 CG PHE A 42 12.516 0.519 2.897 1.00 0.33 C ATOM 445 CD1 PHE A 42 13.303 1.646 3.049 1.00 0.37 C ATOM 446 CD2 PHE A 42 12.630 -0.501 3.818 1.00 0.71 C ATOM 447 CE1 PHE A 42 14.189 1.748 4.104 1.00 0.37 C ATOM 448 CE2 PHE A 42 13.514 -0.407 4.876 1.00 0.79 C ATOM 449 CZ PHE A 42 14.355 0.729 4.964 1.00 0.46 C ATOM 0 H PHE A 42 12.987 1.796 0.006 1.00 0.23 H new ATOM 0 HA PHE A 42 12.607 -1.063 0.636 1.00 0.24 H new ATOM 0 HB2 PHE A 42 11.072 1.378 1.598 1.00 0.32 H new ATOM 0 HB3 PHE A 42 10.745 -0.285 2.046 1.00 0.32 H new ATOM 0 HD1 PHE A 42 13.224 2.454 2.336 1.00 0.37 H new ATOM 0 HD2 PHE A 42 12.020 -1.386 3.711 1.00 0.71 H new ATOM 0 HE1 PHE A 42 14.755 2.658 4.239 1.00 0.37 H new ATOM 0 HE2 PHE A 42 13.563 -1.186 5.622 1.00 0.79 H new ATOM 0 HZ PHE A 42 15.126 0.776 5.719 1.00 0.46 H new ATOM 459 N THR A 43 10.785 -1.378 -0.965 1.00 0.17 N ATOM 460 CA THR A 43 9.753 -1.637 -1.940 1.00 0.17 C ATOM 461 C THR A 43 8.655 -2.420 -1.244 1.00 0.17 C ATOM 462 O THR A 43 8.919 -3.480 -0.676 1.00 0.24 O ATOM 463 CB THR A 43 10.315 -2.438 -3.132 1.00 0.20 C ATOM 464 OG1 THR A 43 11.533 -1.829 -3.583 1.00 0.26 O ATOM 465 CG2 THR A 43 9.317 -2.481 -4.277 1.00 0.25 C ATOM 0 H THR A 43 11.196 -2.220 -0.561 1.00 0.17 H new ATOM 0 HA THR A 43 9.363 -0.699 -2.336 1.00 0.17 H new ATOM 0 HB THR A 43 10.507 -3.459 -2.803 1.00 0.20 H new ATOM 0 HG1 THR A 43 11.893 -2.338 -4.339 1.00 0.26 H new ATOM 0 HG21 THR A 43 9.738 -3.052 -5.105 1.00 0.25 H new ATOM 0 HG22 THR A 43 8.396 -2.956 -3.939 1.00 0.25 H new ATOM 0 HG23 THR A 43 9.100 -1.466 -4.609 1.00 0.25 H new ATOM 473 N PHE A 44 7.438 -1.902 -1.235 1.00 0.14 N ATOM 474 CA PHE A 44 6.387 -2.473 -0.420 1.00 0.12 C ATOM 475 C PHE A 44 5.086 -2.535 -1.227 1.00 0.13 C ATOM 476 O PHE A 44 4.876 -1.715 -2.123 1.00 0.16 O ATOM 477 CB PHE A 44 6.232 -1.605 0.846 1.00 0.14 C ATOM 478 CG PHE A 44 4.817 -1.367 1.270 1.00 0.13 C ATOM 479 CD1 PHE A 44 4.079 -2.392 1.824 1.00 0.14 C ATOM 480 CD2 PHE A 44 4.237 -0.122 1.144 1.00 0.15 C ATOM 481 CE1 PHE A 44 2.786 -2.177 2.241 1.00 0.16 C ATOM 482 CE2 PHE A 44 2.947 0.097 1.566 1.00 0.17 C ATOM 483 CZ PHE A 44 2.187 -0.926 1.992 1.00 0.15 C ATOM 0 H PHE A 44 7.157 -1.089 -1.783 1.00 0.14 H new ATOM 0 HA PHE A 44 6.635 -3.491 -0.121 1.00 0.12 H new ATOM 0 HB2 PHE A 44 6.767 -2.083 1.666 1.00 0.14 H new ATOM 0 HB3 PHE A 44 6.712 -0.642 0.671 1.00 0.14 H new ATOM 0 HD1 PHE A 44 4.520 -3.372 1.931 1.00 0.14 H new ATOM 0 HD2 PHE A 44 4.802 0.689 0.709 1.00 0.15 H new ATOM 0 HE1 PHE A 44 2.238 -2.955 2.752 1.00 0.16 H new ATOM 0 HE2 PHE A 44 2.542 1.098 1.555 1.00 0.17 H new ATOM 0 HZ PHE A 44 1.126 -0.791 2.142 1.00 0.15 H new ATOM 493 N GLY A 45 4.227 -3.502 -0.911 1.00 0.13 N ATOM 494 CA GLY A 45 2.956 -3.633 -1.599 1.00 0.17 C ATOM 495 C GLY A 45 1.787 -3.601 -0.638 1.00 0.15 C ATOM 496 O GLY A 45 1.831 -4.246 0.407 1.00 0.15 O ATOM 0 H GLY A 45 4.392 -4.200 -0.186 1.00 0.13 H new ATOM 0 HA2 GLY A 45 2.851 -2.826 -2.325 1.00 0.17 H new ATOM 0 HA3 GLY A 45 2.941 -4.569 -2.158 1.00 0.17 H new ATOM 500 N VAL A 46 0.722 -2.893 -1.003 1.00 0.15 N ATOM 501 CA VAL A 46 -0.411 -2.701 -0.103 1.00 0.15 C ATOM 502 C VAL A 46 -1.579 -3.540 -0.567 1.00 0.14 C ATOM 503 O VAL A 46 -1.677 -3.874 -1.750 1.00 0.19 O ATOM 504 CB VAL A 46 -0.906 -1.240 -0.077 1.00 0.23 C ATOM 505 CG1 VAL A 46 -1.455 -0.893 1.295 1.00 0.80 C ATOM 506 CG2 VAL A 46 0.179 -0.270 -0.496 1.00 0.76 C ATOM 0 H VAL A 46 0.620 -2.444 -1.913 1.00 0.15 H new ATOM 0 HA VAL A 46 -0.063 -2.986 0.890 1.00 0.15 H new ATOM 0 HB VAL A 46 -1.712 -1.147 -0.805 1.00 0.23 H new ATOM 0 HG11 VAL A 46 -1.800 0.141 1.298 1.00 0.80 H new ATOM 0 HG12 VAL A 46 -2.288 -1.555 1.531 1.00 0.80 H new ATOM 0 HG13 VAL A 46 -0.671 -1.016 2.042 1.00 0.80 H new ATOM 0 HG21 VAL A 46 -0.210 0.748 -0.464 1.00 0.76 H new ATOM 0 HG22 VAL A 46 1.026 -0.356 0.184 1.00 0.76 H new ATOM 0 HG23 VAL A 46 0.503 -0.503 -1.510 1.00 0.76 H new ATOM 516 N ARG A 47 -2.470 -3.876 0.351 1.00 0.15 N ATOM 517 CA ARG A 47 -3.667 -4.611 0.017 1.00 0.18 C ATOM 518 C ARG A 47 -4.787 -4.177 0.964 1.00 0.15 C ATOM 519 O ARG A 47 -4.536 -3.893 2.140 1.00 0.19 O ATOM 520 CB ARG A 47 -3.405 -6.121 0.121 1.00 0.33 C ATOM 521 CG ARG A 47 -2.932 -6.562 1.495 1.00 0.66 C ATOM 522 CD ARG A 47 -2.385 -7.978 1.488 1.00 1.02 C ATOM 523 NE ARG A 47 -1.077 -8.051 0.843 1.00 1.43 N ATOM 524 CZ ARG A 47 0.061 -8.309 1.487 1.00 1.85 C ATOM 525 NH1 ARG A 47 0.058 -8.525 2.799 1.00 1.99 N ATOM 526 NH2 ARG A 47 1.208 -8.351 0.818 1.00 2.62 N ATOM 0 H ARG A 47 -2.380 -3.646 1.341 1.00 0.15 H new ATOM 0 HA ARG A 47 -3.966 -4.398 -1.009 1.00 0.18 H new ATOM 0 HB2 ARG A 47 -4.320 -6.658 -0.129 1.00 0.33 H new ATOM 0 HB3 ARG A 47 -2.657 -6.404 -0.620 1.00 0.33 H new ATOM 0 HG2 ARG A 47 -2.160 -5.878 1.848 1.00 0.66 H new ATOM 0 HG3 ARG A 47 -3.761 -6.498 2.200 1.00 0.66 H new ATOM 0 HD2 ARG A 47 -2.306 -8.342 2.512 1.00 1.02 H new ATOM 0 HD3 ARG A 47 -3.083 -8.635 0.969 1.00 1.02 H new ATOM 0 HE ARG A 47 -1.031 -7.895 -0.164 1.00 1.43 H new ATOM 0 HH11 ARG A 47 -0.819 -8.494 3.319 1.00 1.99 H new ATOM 0 HH12 ARG A 47 0.933 -8.722 3.285 1.00 1.99 H new ATOM 0 HH21 ARG A 47 1.218 -8.186 -0.188 1.00 2.62 H new ATOM 0 HH22 ARG A 47 2.079 -8.548 1.311 1.00 2.62 H new ATOM 540 N VAL A 48 -5.996 -4.082 0.438 1.00 0.13 N ATOM 541 CA VAL A 48 -7.159 -3.693 1.236 1.00 0.13 C ATOM 542 C VAL A 48 -8.254 -4.746 1.126 1.00 0.12 C ATOM 543 O VAL A 48 -8.327 -5.461 0.129 1.00 0.13 O ATOM 544 CB VAL A 48 -7.710 -2.325 0.778 1.00 0.15 C ATOM 545 CG1 VAL A 48 -8.937 -1.922 1.574 1.00 0.24 C ATOM 546 CG2 VAL A 48 -6.638 -1.262 0.899 1.00 0.22 C ATOM 0 H VAL A 48 -6.204 -4.269 -0.543 1.00 0.13 H new ATOM 0 HA VAL A 48 -6.840 -3.612 2.275 1.00 0.13 H new ATOM 0 HB VAL A 48 -8.007 -2.420 -0.267 1.00 0.15 H new ATOM 0 HG11 VAL A 48 -9.296 -0.954 1.224 1.00 0.24 H new ATOM 0 HG12 VAL A 48 -9.719 -2.670 1.441 1.00 0.24 H new ATOM 0 HG13 VAL A 48 -8.678 -1.852 2.631 1.00 0.24 H new ATOM 0 HG21 VAL A 48 -7.039 -0.302 0.573 1.00 0.22 H new ATOM 0 HG22 VAL A 48 -6.316 -1.187 1.938 1.00 0.22 H new ATOM 0 HG23 VAL A 48 -5.787 -1.531 0.274 1.00 0.22 H new ATOM 556 N ASN A 49 -9.100 -4.849 2.147 1.00 0.13 N ATOM 557 CA ASN A 49 -10.185 -5.815 2.131 1.00 0.15 C ATOM 558 C ASN A 49 -11.446 -5.180 1.561 1.00 0.16 C ATOM 559 O ASN A 49 -12.326 -4.717 2.291 1.00 0.18 O ATOM 560 CB ASN A 49 -10.458 -6.364 3.531 1.00 0.20 C ATOM 561 CG ASN A 49 -11.504 -7.464 3.519 1.00 0.66 C ATOM 562 OD1 ASN A 49 -11.639 -8.201 2.540 1.00 1.59 O ATOM 563 ND2 ASN A 49 -12.248 -7.586 4.604 1.00 1.21 N ATOM 0 H ASN A 49 -9.053 -4.277 2.990 1.00 0.13 H new ATOM 0 HA ASN A 49 -9.886 -6.648 1.494 1.00 0.15 H new ATOM 0 HB2 ASN A 49 -9.531 -6.750 3.956 1.00 0.20 H new ATOM 0 HB3 ASN A 49 -10.792 -5.554 4.179 1.00 0.20 H new ATOM 0 HD21 ASN A 49 -12.965 -8.310 4.652 1.00 1.21 H new ATOM 0 HD22 ASN A 49 -12.105 -6.956 5.394 1.00 1.21 H new ATOM 570 N THR A 50 -11.502 -5.166 0.247 1.00 0.17 N ATOM 571 CA THR A 50 -12.656 -4.631 -0.454 1.00 0.21 C ATOM 572 C THR A 50 -13.861 -5.518 -0.227 1.00 0.25 C ATOM 573 O THR A 50 -13.875 -6.689 -0.585 1.00 0.33 O ATOM 574 CB THR A 50 -12.410 -4.431 -1.960 1.00 0.27 C ATOM 575 OG1 THR A 50 -11.910 -5.636 -2.557 1.00 0.31 O ATOM 576 CG2 THR A 50 -11.432 -3.292 -2.193 1.00 0.29 C ATOM 0 H THR A 50 -10.763 -5.519 -0.361 1.00 0.17 H new ATOM 0 HA THR A 50 -12.846 -3.641 -0.039 1.00 0.21 H new ATOM 0 HB THR A 50 -13.362 -4.179 -2.428 1.00 0.27 H new ATOM 0 HG1 THR A 50 -11.071 -5.893 -2.121 1.00 0.31 H new ATOM 0 HG21 THR A 50 -11.270 -3.165 -3.263 1.00 0.29 H new ATOM 0 HG22 THR A 50 -11.840 -2.371 -1.776 1.00 0.29 H new ATOM 0 HG23 THR A 50 -10.484 -3.522 -1.707 1.00 0.29 H new ATOM 584 N SER A 51 -14.850 -4.938 0.409 1.00 0.25 N ATOM 585 CA SER A 51 -16.061 -5.631 0.802 1.00 0.30 C ATOM 586 C SER A 51 -16.723 -6.385 -0.357 1.00 0.33 C ATOM 587 O SER A 51 -17.424 -7.374 -0.139 1.00 0.42 O ATOM 588 CB SER A 51 -17.007 -4.597 1.387 1.00 0.35 C ATOM 589 OG SER A 51 -17.182 -3.511 0.489 1.00 1.32 O ATOM 0 H SER A 51 -14.839 -3.953 0.674 1.00 0.25 H new ATOM 0 HA SER A 51 -15.810 -6.395 1.537 1.00 0.30 H new ATOM 0 HB2 SER A 51 -17.971 -5.058 1.600 1.00 0.35 H new ATOM 0 HB3 SER A 51 -16.613 -4.231 2.335 1.00 0.35 H new ATOM 0 HG SER A 51 -17.796 -2.856 0.883 1.00 1.32 H new ATOM 595 N ASP A 52 -16.499 -5.921 -1.579 1.00 0.33 N ATOM 596 CA ASP A 52 -17.099 -6.541 -2.755 1.00 0.41 C ATOM 597 C ASP A 52 -16.241 -7.662 -3.344 1.00 0.31 C ATOM 598 O ASP A 52 -16.747 -8.472 -4.118 1.00 0.37 O ATOM 599 CB ASP A 52 -17.361 -5.484 -3.827 1.00 0.64 C ATOM 600 CG ASP A 52 -16.102 -4.751 -4.248 1.00 0.82 C ATOM 601 OD1 ASP A 52 -15.540 -4.009 -3.412 1.00 0.85 O ATOM 602 OD2 ASP A 52 -15.675 -4.899 -5.417 1.00 1.30 O ATOM 0 H ASP A 52 -15.906 -5.117 -1.783 1.00 0.33 H new ATOM 0 HA ASP A 52 -18.036 -6.990 -2.427 1.00 0.41 H new ATOM 0 HB2 ASP A 52 -17.808 -5.961 -4.700 1.00 0.64 H new ATOM 0 HB3 ASP A 52 -18.087 -4.763 -3.451 1.00 0.64 H new ATOM 607 N ARG A 53 -14.958 -7.727 -2.999 1.00 0.28 N ATOM 608 CA ARG A 53 -14.077 -8.722 -3.612 1.00 0.28 C ATOM 609 C ARG A 53 -13.119 -9.353 -2.602 1.00 0.24 C ATOM 610 O ARG A 53 -12.935 -10.570 -2.584 1.00 0.29 O ATOM 611 CB ARG A 53 -13.274 -8.083 -4.744 1.00 0.42 C ATOM 612 CG ARG A 53 -12.331 -9.047 -5.437 1.00 1.14 C ATOM 613 CD ARG A 53 -11.576 -8.363 -6.556 1.00 1.45 C ATOM 614 NE ARG A 53 -10.669 -9.277 -7.239 1.00 2.15 N ATOM 615 CZ ARG A 53 -10.217 -9.088 -8.473 1.00 2.81 C ATOM 616 NH1 ARG A 53 -10.600 -8.023 -9.168 1.00 3.05 N ATOM 617 NH2 ARG A 53 -9.382 -9.965 -9.015 1.00 3.68 N ATOM 0 H ARG A 53 -14.511 -7.118 -2.314 1.00 0.28 H new ATOM 0 HA ARG A 53 -14.714 -9.515 -4.004 1.00 0.28 H new ATOM 0 HB2 ARG A 53 -13.964 -7.670 -5.480 1.00 0.42 H new ATOM 0 HB3 ARG A 53 -12.698 -7.249 -4.344 1.00 0.42 H new ATOM 0 HG2 ARG A 53 -11.625 -9.453 -4.713 1.00 1.14 H new ATOM 0 HG3 ARG A 53 -12.896 -9.889 -5.837 1.00 1.14 H new ATOM 0 HD2 ARG A 53 -12.286 -7.952 -7.274 1.00 1.45 H new ATOM 0 HD3 ARG A 53 -11.009 -7.524 -6.152 1.00 1.45 H new ATOM 0 HE ARG A 53 -10.363 -10.112 -6.739 1.00 2.15 H new ATOM 0 HH11 ARG A 53 -11.243 -7.348 -8.754 1.00 3.05 H new ATOM 0 HH12 ARG A 53 -10.251 -7.880 -10.116 1.00 3.05 H new ATOM 0 HH21 ARG A 53 -9.087 -10.784 -8.484 1.00 3.68 H new ATOM 0 HH22 ARG A 53 -9.035 -9.820 -9.963 1.00 3.68 H new ATOM 631 N GLY A 54 -12.520 -8.526 -1.763 1.00 0.18 N ATOM 632 CA GLY A 54 -11.564 -9.013 -0.797 1.00 0.19 C ATOM 633 C GLY A 54 -10.234 -8.311 -0.903 1.00 0.17 C ATOM 634 O GLY A 54 -10.177 -7.141 -1.286 1.00 0.17 O ATOM 0 H GLY A 54 -12.681 -7.519 -1.735 1.00 0.18 H new ATOM 0 HA2 GLY A 54 -11.965 -8.877 0.208 1.00 0.19 H new ATOM 0 HA3 GLY A 54 -11.419 -10.084 -0.940 1.00 0.19 H new ATOM 638 N TRP A 55 -9.175 -9.021 -0.546 1.00 0.18 N ATOM 639 CA TRP A 55 -7.825 -8.490 -0.664 1.00 0.18 C ATOM 640 C TRP A 55 -7.560 -7.995 -2.084 1.00 0.19 C ATOM 641 O TRP A 55 -7.631 -8.761 -3.048 1.00 0.24 O ATOM 642 CB TRP A 55 -6.783 -9.541 -0.273 1.00 0.24 C ATOM 643 CG TRP A 55 -6.509 -9.624 1.204 1.00 0.26 C ATOM 644 CD1 TRP A 55 -6.449 -10.755 1.964 1.00 0.35 C ATOM 645 CD2 TRP A 55 -6.247 -8.531 2.095 1.00 0.24 C ATOM 646 NE1 TRP A 55 -6.152 -10.435 3.267 1.00 0.39 N ATOM 647 CE2 TRP A 55 -6.026 -9.075 3.372 1.00 0.32 C ATOM 648 CE3 TRP A 55 -6.173 -7.149 1.938 1.00 0.18 C ATOM 649 CZ2 TRP A 55 -5.733 -8.280 4.479 1.00 0.34 C ATOM 650 CZ3 TRP A 55 -5.885 -6.366 3.037 1.00 0.19 C ATOM 651 CH2 TRP A 55 -5.666 -6.929 4.290 1.00 0.27 C ATOM 0 H TRP A 55 -9.224 -9.968 -0.171 1.00 0.18 H new ATOM 0 HA TRP A 55 -7.740 -7.648 0.023 1.00 0.18 H new ATOM 0 HB2 TRP A 55 -7.120 -10.517 -0.623 1.00 0.24 H new ATOM 0 HB3 TRP A 55 -5.850 -9.321 -0.792 1.00 0.24 H new ATOM 0 HD1 TRP A 55 -6.611 -11.757 1.595 1.00 0.35 H new ATOM 0 HE1 TRP A 55 -6.043 -11.102 4.031 1.00 0.39 H new ATOM 0 HE3 TRP A 55 -6.338 -6.697 0.971 1.00 0.18 H new ATOM 0 HZ2 TRP A 55 -5.565 -8.717 5.452 1.00 0.34 H new ATOM 0 HZ3 TRP A 55 -5.828 -5.294 2.922 1.00 0.19 H new ATOM 0 HH2 TRP A 55 -5.439 -6.287 5.128 1.00 0.27 H new ATOM 662 N THR A 56 -7.291 -6.703 -2.198 1.00 0.18 N ATOM 663 CA THR A 56 -7.003 -6.077 -3.481 1.00 0.22 C ATOM 664 C THR A 56 -5.704 -6.602 -4.075 1.00 0.26 C ATOM 665 O THR A 56 -4.906 -7.233 -3.378 1.00 0.36 O ATOM 666 CB THR A 56 -6.892 -4.551 -3.331 1.00 0.22 C ATOM 667 OG1 THR A 56 -5.937 -4.228 -2.309 1.00 0.22 O ATOM 668 CG2 THR A 56 -8.234 -3.935 -2.985 1.00 0.24 C ATOM 0 H THR A 56 -7.266 -6.060 -1.407 1.00 0.18 H new ATOM 0 HA THR A 56 -7.829 -6.324 -4.148 1.00 0.22 H new ATOM 0 HB THR A 56 -6.561 -4.141 -4.286 1.00 0.22 H new ATOM 0 HG1 THR A 56 -5.870 -3.254 -2.220 1.00 0.22 H new ATOM 0 HG21 THR A 56 -8.124 -2.855 -2.885 1.00 0.24 H new ATOM 0 HG22 THR A 56 -8.950 -4.155 -3.777 1.00 0.24 H new ATOM 0 HG23 THR A 56 -8.594 -4.351 -2.044 1.00 0.24 H new ATOM 676 N ASP A 57 -5.493 -6.343 -5.362 1.00 0.30 N ATOM 677 CA ASP A 57 -4.221 -6.664 -5.993 1.00 0.34 C ATOM 678 C ASP A 57 -3.118 -5.878 -5.311 1.00 0.23 C ATOM 679 O ASP A 57 -3.276 -4.685 -5.034 1.00 0.35 O ATOM 680 CB ASP A 57 -4.234 -6.337 -7.491 1.00 0.49 C ATOM 681 CG ASP A 57 -5.152 -7.238 -8.296 1.00 0.93 C ATOM 682 OD1 ASP A 57 -4.836 -8.435 -8.451 1.00 1.84 O ATOM 683 OD2 ASP A 57 -6.178 -6.743 -8.808 1.00 0.98 O ATOM 0 H ASP A 57 -6.181 -5.916 -5.982 1.00 0.30 H new ATOM 0 HA ASP A 57 -4.047 -7.735 -5.888 1.00 0.34 H new ATOM 0 HB2 ASP A 57 -4.544 -5.301 -7.627 1.00 0.49 H new ATOM 0 HB3 ASP A 57 -3.220 -6.421 -7.882 1.00 0.49 H new ATOM 688 N GLU A 58 -2.021 -6.557 -5.029 1.00 0.27 N ATOM 689 CA GLU A 58 -0.915 -5.973 -4.293 1.00 0.27 C ATOM 690 C GLU A 58 -0.371 -4.753 -5.012 1.00 0.23 C ATOM 691 O GLU A 58 0.199 -4.849 -6.103 1.00 0.28 O ATOM 692 CB GLU A 58 0.184 -7.003 -4.114 1.00 0.42 C ATOM 693 CG GLU A 58 1.266 -6.604 -3.128 1.00 0.44 C ATOM 694 CD GLU A 58 2.201 -7.754 -2.821 1.00 0.67 C ATOM 695 OE1 GLU A 58 3.110 -8.016 -3.636 1.00 0.83 O ATOM 696 OE2 GLU A 58 2.043 -8.391 -1.759 1.00 1.00 O ATOM 0 H GLU A 58 -1.872 -7.528 -5.304 1.00 0.27 H new ATOM 0 HA GLU A 58 -1.279 -5.659 -3.315 1.00 0.27 H new ATOM 0 HB2 GLU A 58 -0.264 -7.940 -3.783 1.00 0.42 H new ATOM 0 HB3 GLU A 58 0.646 -7.195 -5.083 1.00 0.42 H new ATOM 0 HG2 GLU A 58 1.838 -5.770 -3.534 1.00 0.44 H new ATOM 0 HG3 GLU A 58 0.805 -6.255 -2.204 1.00 0.44 H new ATOM 703 N CYS A 59 -0.552 -3.614 -4.389 1.00 0.19 N ATOM 704 CA CYS A 59 -0.120 -2.353 -4.963 1.00 0.20 C ATOM 705 C CYS A 59 1.289 -2.035 -4.504 1.00 0.17 C ATOM 706 O CYS A 59 1.494 -1.519 -3.405 1.00 0.17 O ATOM 707 CB CYS A 59 -1.076 -1.227 -4.560 1.00 0.27 C ATOM 708 SG CYS A 59 -2.801 -1.549 -4.991 1.00 0.36 S ATOM 0 H CYS A 59 -0.999 -3.530 -3.476 1.00 0.19 H new ATOM 0 HA CYS A 59 -0.129 -2.439 -6.050 1.00 0.20 H new ATOM 0 HB2 CYS A 59 -1.003 -1.068 -3.484 1.00 0.27 H new ATOM 0 HB3 CYS A 59 -0.757 -0.302 -5.041 1.00 0.27 H new ATOM 0 HG CYS A 59 -3.005 -2.832 -5.036 1.00 0.36 H new ATOM 714 N ILE A 60 2.256 -2.360 -5.345 1.00 0.18 N ATOM 715 CA ILE A 60 3.645 -2.119 -5.035 1.00 0.16 C ATOM 716 C ILE A 60 4.009 -0.675 -5.339 1.00 0.16 C ATOM 717 O ILE A 60 3.790 -0.190 -6.454 1.00 0.18 O ATOM 718 CB ILE A 60 4.564 -3.048 -5.848 1.00 0.21 C ATOM 719 CG1 ILE A 60 4.161 -4.512 -5.675 1.00 0.44 C ATOM 720 CG2 ILE A 60 6.004 -2.841 -5.420 1.00 0.27 C ATOM 721 CD1 ILE A 60 4.546 -5.085 -4.337 1.00 0.74 C ATOM 0 H ILE A 60 2.097 -2.795 -6.254 1.00 0.18 H new ATOM 0 HA ILE A 60 3.786 -2.321 -3.973 1.00 0.16 H new ATOM 0 HB ILE A 60 4.463 -2.799 -6.904 1.00 0.21 H new ATOM 0 HG12 ILE A 60 3.082 -4.602 -5.803 1.00 0.44 H new ATOM 0 HG13 ILE A 60 4.626 -5.105 -6.463 1.00 0.44 H new ATOM 0 HG21 ILE A 60 6.653 -3.500 -5.997 1.00 0.27 H new ATOM 0 HG22 ILE A 60 6.290 -1.804 -5.596 1.00 0.27 H new ATOM 0 HG23 ILE A 60 6.105 -3.070 -4.359 1.00 0.27 H new ATOM 0 HD11 ILE A 60 4.230 -6.127 -4.283 1.00 0.74 H new ATOM 0 HD12 ILE A 60 5.627 -5.027 -4.214 1.00 0.74 H new ATOM 0 HD13 ILE A 60 4.060 -4.517 -3.544 1.00 0.74 H new ATOM 733 N GLY A 61 4.559 0.005 -4.349 1.00 0.16 N ATOM 734 CA GLY A 61 4.979 1.375 -4.533 1.00 0.20 C ATOM 735 C GLY A 61 6.356 1.466 -5.146 1.00 0.21 C ATOM 736 O GLY A 61 6.922 0.459 -5.578 1.00 0.23 O ATOM 0 H GLY A 61 4.723 -0.370 -3.415 1.00 0.16 H new ATOM 0 HA2 GLY A 61 4.263 1.891 -5.172 1.00 0.20 H new ATOM 0 HA3 GLY A 61 4.976 1.888 -3.571 1.00 0.20 H new ATOM 740 N GLU A 62 6.903 2.666 -5.181 1.00 0.27 N ATOM 741 CA GLU A 62 8.222 2.877 -5.741 1.00 0.31 C ATOM 742 C GLU A 62 9.266 2.685 -4.650 1.00 0.25 C ATOM 743 O GLU A 62 9.003 2.982 -3.486 1.00 0.29 O ATOM 744 CB GLU A 62 8.322 4.284 -6.338 1.00 0.47 C ATOM 745 CG GLU A 62 7.227 4.588 -7.350 1.00 0.79 C ATOM 746 CD GLU A 62 7.426 5.915 -8.052 1.00 1.07 C ATOM 747 OE1 GLU A 62 7.320 6.964 -7.384 1.00 1.32 O ATOM 748 OE2 GLU A 62 7.697 5.917 -9.273 1.00 1.37 O ATOM 0 H GLU A 62 6.453 3.510 -4.827 1.00 0.27 H new ATOM 0 HA GLU A 62 8.400 2.155 -6.538 1.00 0.31 H new ATOM 0 HB2 GLU A 62 8.276 5.017 -5.533 1.00 0.47 H new ATOM 0 HB3 GLU A 62 9.293 4.399 -6.819 1.00 0.47 H new ATOM 0 HG2 GLU A 62 7.194 3.791 -8.093 1.00 0.79 H new ATOM 0 HG3 GLU A 62 6.262 4.592 -6.844 1.00 0.79 H new ATOM 755 N PRO A 63 10.441 2.138 -5.000 1.00 0.24 N ATOM 756 CA PRO A 63 11.547 1.974 -4.055 1.00 0.24 C ATOM 757 C PRO A 63 11.938 3.297 -3.408 1.00 0.21 C ATOM 758 O PRO A 63 12.502 4.178 -4.062 1.00 0.24 O ATOM 759 CB PRO A 63 12.692 1.446 -4.924 1.00 0.32 C ATOM 760 CG PRO A 63 12.028 0.833 -6.106 1.00 0.51 C ATOM 761 CD PRO A 63 10.775 1.627 -6.338 1.00 0.30 C ATOM 0 HA PRO A 63 11.287 1.310 -3.231 1.00 0.24 H new ATOM 0 HB2 PRO A 63 13.364 2.250 -5.222 1.00 0.32 H new ATOM 0 HB3 PRO A 63 13.292 0.713 -4.384 1.00 0.32 H new ATOM 0 HG2 PRO A 63 12.679 0.867 -6.980 1.00 0.51 H new ATOM 0 HG3 PRO A 63 11.796 -0.216 -5.922 1.00 0.51 H new ATOM 0 HD2 PRO A 63 10.939 2.438 -7.048 1.00 0.30 H new ATOM 0 HD3 PRO A 63 9.975 1.006 -6.742 1.00 0.30 H new ATOM 769 N MET A 64 11.655 3.426 -2.122 1.00 0.19 N ATOM 770 CA MET A 64 11.873 4.677 -1.411 1.00 0.20 C ATOM 771 C MET A 64 12.992 4.500 -0.397 1.00 0.21 C ATOM 772 O MET A 64 13.075 3.464 0.254 1.00 0.26 O ATOM 773 CB MET A 64 10.595 5.125 -0.705 1.00 0.24 C ATOM 774 CG MET A 64 9.431 5.356 -1.652 1.00 0.32 C ATOM 775 SD MET A 64 9.767 6.619 -2.895 1.00 0.62 S ATOM 776 CE MET A 64 9.837 8.085 -1.873 1.00 0.67 C ATOM 0 H MET A 64 11.272 2.676 -1.546 1.00 0.19 H new ATOM 0 HA MET A 64 12.155 5.445 -2.132 1.00 0.20 H new ATOM 0 HB2 MET A 64 10.312 4.371 0.030 1.00 0.24 H new ATOM 0 HB3 MET A 64 10.795 6.045 -0.157 1.00 0.24 H new ATOM 0 HG2 MET A 64 9.186 4.419 -2.152 1.00 0.32 H new ATOM 0 HG3 MET A 64 8.554 5.648 -1.075 1.00 0.32 H new ATOM 0 HE1 MET A 64 9.629 8.964 -2.483 1.00 0.67 H new ATOM 0 HE2 MET A 64 9.094 8.011 -1.079 1.00 0.67 H new ATOM 0 HE3 MET A 64 10.830 8.175 -1.434 1.00 0.67 H new ATOM 786 N PRO A 65 13.860 5.503 -0.240 1.00 0.23 N ATOM 787 CA PRO A 65 15.035 5.403 0.632 1.00 0.26 C ATOM 788 C PRO A 65 14.714 5.579 2.118 1.00 0.25 C ATOM 789 O PRO A 65 15.608 5.858 2.920 1.00 0.27 O ATOM 790 CB PRO A 65 15.918 6.548 0.140 1.00 0.31 C ATOM 791 CG PRO A 65 14.958 7.573 -0.358 1.00 0.32 C ATOM 792 CD PRO A 65 13.780 6.816 -0.910 1.00 0.29 C ATOM 0 HA PRO A 65 15.493 4.416 0.575 1.00 0.26 H new ATOM 0 HB2 PRO A 65 16.539 6.943 0.944 1.00 0.31 H new ATOM 0 HB3 PRO A 65 16.592 6.218 -0.651 1.00 0.31 H new ATOM 0 HG2 PRO A 65 14.649 8.240 0.447 1.00 0.32 H new ATOM 0 HG3 PRO A 65 15.417 8.194 -1.128 1.00 0.32 H new ATOM 0 HD2 PRO A 65 12.840 7.322 -0.688 1.00 0.29 H new ATOM 0 HD3 PRO A 65 13.841 6.716 -1.994 1.00 0.29 H new ATOM 800 N SER A 66 13.449 5.419 2.488 1.00 0.23 N ATOM 801 CA SER A 66 13.023 5.555 3.874 1.00 0.24 C ATOM 802 C SER A 66 11.712 4.797 4.074 1.00 0.22 C ATOM 803 O SER A 66 10.822 4.834 3.222 1.00 0.20 O ATOM 804 CB SER A 66 12.846 7.034 4.234 1.00 0.29 C ATOM 805 OG SER A 66 14.033 7.774 3.982 1.00 1.30 O ATOM 0 H SER A 66 12.695 5.193 1.840 1.00 0.23 H new ATOM 0 HA SER A 66 13.786 5.135 4.530 1.00 0.24 H new ATOM 0 HB2 SER A 66 12.023 7.455 3.656 1.00 0.29 H new ATOM 0 HB3 SER A 66 12.575 7.124 5.286 1.00 0.29 H new ATOM 0 HG SER A 66 14.800 7.164 3.959 1.00 1.30 H new ATOM 811 N VAL A 67 11.618 4.113 5.210 1.00 0.25 N ATOM 812 CA VAL A 67 10.560 3.132 5.453 1.00 0.26 C ATOM 813 C VAL A 67 9.187 3.779 5.557 1.00 0.25 C ATOM 814 O VAL A 67 8.194 3.229 5.076 1.00 0.29 O ATOM 815 CB VAL A 67 10.807 2.332 6.750 1.00 0.37 C ATOM 816 CG1 VAL A 67 10.223 0.936 6.627 1.00 1.14 C ATOM 817 CG2 VAL A 67 12.287 2.273 7.099 1.00 1.08 C ATOM 0 H VAL A 67 12.270 4.221 5.987 1.00 0.25 H new ATOM 0 HA VAL A 67 10.582 2.463 4.593 1.00 0.26 H new ATOM 0 HB VAL A 67 10.303 2.851 7.565 1.00 0.37 H new ATOM 0 HG11 VAL A 67 10.405 0.383 7.549 1.00 1.14 H new ATOM 0 HG12 VAL A 67 9.150 1.005 6.451 1.00 1.14 H new ATOM 0 HG13 VAL A 67 10.695 0.416 5.793 1.00 1.14 H new ATOM 0 HG21 VAL A 67 12.422 1.702 8.018 1.00 1.08 H new ATOM 0 HG22 VAL A 67 12.833 1.790 6.288 1.00 1.08 H new ATOM 0 HG23 VAL A 67 12.668 3.284 7.241 1.00 1.08 H new ATOM 827 N LYS A 68 9.129 4.941 6.187 1.00 0.29 N ATOM 828 CA LYS A 68 7.860 5.607 6.433 1.00 0.32 C ATOM 829 C LYS A 68 7.271 6.158 5.143 1.00 0.30 C ATOM 830 O LYS A 68 6.068 6.062 4.913 1.00 0.33 O ATOM 831 CB LYS A 68 8.034 6.721 7.462 1.00 0.41 C ATOM 832 CG LYS A 68 8.507 6.221 8.817 1.00 1.12 C ATOM 833 CD LYS A 68 8.703 7.364 9.795 1.00 1.56 C ATOM 834 CE LYS A 68 9.168 6.857 11.149 1.00 2.37 C ATOM 835 NZ LYS A 68 9.312 7.958 12.134 1.00 2.82 N ATOM 0 H LYS A 68 9.945 5.442 6.537 1.00 0.29 H new ATOM 0 HA LYS A 68 7.163 4.870 6.832 1.00 0.32 H new ATOM 0 HB2 LYS A 68 8.750 7.449 7.081 1.00 0.41 H new ATOM 0 HB3 LYS A 68 7.085 7.243 7.586 1.00 0.41 H new ATOM 0 HG2 LYS A 68 7.779 5.517 9.220 1.00 1.12 H new ATOM 0 HG3 LYS A 68 9.444 5.678 8.698 1.00 1.12 H new ATOM 0 HD2 LYS A 68 9.435 8.066 9.396 1.00 1.56 H new ATOM 0 HD3 LYS A 68 7.767 7.911 9.911 1.00 1.56 H new ATOM 0 HE2 LYS A 68 8.455 6.124 11.526 1.00 2.37 H new ATOM 0 HE3 LYS A 68 10.123 6.344 11.036 1.00 2.37 H new ATOM 0 HZ1 LYS A 68 9.631 7.570 13.045 1.00 2.82 H new ATOM 0 HZ2 LYS A 68 10.011 8.645 11.787 1.00 2.82 H new ATOM 0 HZ3 LYS A 68 8.395 8.432 12.262 1.00 2.82 H new ATOM 849 N LYS A 69 8.123 6.708 4.286 1.00 0.29 N ATOM 850 CA LYS A 69 7.665 7.281 3.029 1.00 0.32 C ATOM 851 C LYS A 69 7.458 6.180 1.993 1.00 0.24 C ATOM 852 O LYS A 69 6.767 6.375 0.993 1.00 0.24 O ATOM 853 CB LYS A 69 8.644 8.342 2.520 1.00 0.47 C ATOM 854 CG LYS A 69 9.966 7.784 2.036 1.00 0.57 C ATOM 855 CD LYS A 69 11.029 8.870 1.921 1.00 0.45 C ATOM 856 CE LYS A 69 10.570 10.038 1.060 1.00 0.90 C ATOM 857 NZ LYS A 69 11.604 11.103 0.971 1.00 1.36 N ATOM 0 H LYS A 69 9.130 6.769 4.439 1.00 0.29 H new ATOM 0 HA LYS A 69 6.708 7.774 3.202 1.00 0.32 H new ATOM 0 HB2 LYS A 69 8.174 8.893 1.705 1.00 0.47 H new ATOM 0 HB3 LYS A 69 8.835 9.058 3.320 1.00 0.47 H new ATOM 0 HG2 LYS A 69 10.308 7.011 2.724 1.00 0.57 H new ATOM 0 HG3 LYS A 69 9.826 7.308 1.066 1.00 0.57 H new ATOM 0 HD2 LYS A 69 11.283 9.233 2.917 1.00 0.45 H new ATOM 0 HD3 LYS A 69 11.937 8.443 1.496 1.00 0.45 H new ATOM 0 HE2 LYS A 69 10.332 9.679 0.059 1.00 0.90 H new ATOM 0 HE3 LYS A 69 9.653 10.456 1.475 1.00 0.90 H new ATOM 0 HZ1 LYS A 69 11.252 11.880 0.376 1.00 1.36 H new ATOM 0 HZ2 LYS A 69 11.813 11.464 1.924 1.00 1.36 H new ATOM 0 HZ3 LYS A 69 12.471 10.711 0.551 1.00 1.36 H new ATOM 871 N ALA A 70 8.062 5.021 2.242 1.00 0.21 N ATOM 872 CA ALA A 70 7.852 3.855 1.397 1.00 0.19 C ATOM 873 C ALA A 70 6.390 3.436 1.415 1.00 0.16 C ATOM 874 O ALA A 70 5.754 3.339 0.363 1.00 0.17 O ATOM 875 CB ALA A 70 8.738 2.702 1.845 1.00 0.21 C ATOM 0 H ALA A 70 8.700 4.867 3.023 1.00 0.21 H new ATOM 0 HA ALA A 70 8.122 4.122 0.375 1.00 0.19 H new ATOM 0 HB1 ALA A 70 8.566 1.840 1.201 1.00 0.21 H new ATOM 0 HB2 ALA A 70 9.784 3.001 1.780 1.00 0.21 H new ATOM 0 HB3 ALA A 70 8.499 2.439 2.875 1.00 0.21 H new ATOM 881 N LYS A 71 5.854 3.183 2.615 1.00 0.15 N ATOM 882 CA LYS A 71 4.455 2.803 2.764 1.00 0.17 C ATOM 883 C LYS A 71 3.538 3.880 2.192 1.00 0.16 C ATOM 884 O LYS A 71 2.567 3.570 1.502 1.00 0.17 O ATOM 885 CB LYS A 71 4.115 2.506 4.230 1.00 0.29 C ATOM 886 CG LYS A 71 3.825 3.732 5.067 1.00 0.92 C ATOM 887 CD LYS A 71 3.016 3.391 6.313 1.00 1.29 C ATOM 888 CE LYS A 71 3.769 2.463 7.258 1.00 1.99 C ATOM 889 NZ LYS A 71 4.941 3.129 7.887 1.00 2.42 N ATOM 0 H LYS A 71 6.372 3.236 3.492 1.00 0.15 H new ATOM 0 HA LYS A 71 4.292 1.887 2.197 1.00 0.17 H new ATOM 0 HB2 LYS A 71 3.248 1.846 4.262 1.00 0.29 H new ATOM 0 HB3 LYS A 71 4.946 1.963 4.680 1.00 0.29 H new ATOM 0 HG2 LYS A 71 4.764 4.201 5.361 1.00 0.92 H new ATOM 0 HG3 LYS A 71 3.279 4.460 4.467 1.00 0.92 H new ATOM 0 HD2 LYS A 71 2.759 4.310 6.839 1.00 1.29 H new ATOM 0 HD3 LYS A 71 2.078 2.921 6.017 1.00 1.29 H new ATOM 0 HE2 LYS A 71 3.091 2.113 8.037 1.00 1.99 H new ATOM 0 HE3 LYS A 71 4.105 1.583 6.709 1.00 1.99 H new ATOM 0 HZ1 LYS A 71 5.372 2.488 8.584 1.00 2.42 H new ATOM 0 HZ2 LYS A 71 5.641 3.365 7.155 1.00 2.42 H new ATOM 0 HZ3 LYS A 71 4.631 4.000 8.363 1.00 2.42 H new ATOM 903 N ASP A 72 3.857 5.137 2.481 1.00 0.19 N ATOM 904 CA ASP A 72 3.102 6.267 1.938 1.00 0.24 C ATOM 905 C ASP A 72 3.025 6.223 0.416 1.00 0.22 C ATOM 906 O ASP A 72 1.945 6.378 -0.152 1.00 0.23 O ATOM 907 CB ASP A 72 3.701 7.607 2.381 1.00 0.32 C ATOM 908 CG ASP A 72 3.165 8.081 3.717 1.00 1.06 C ATOM 909 OD1 ASP A 72 1.930 8.206 3.860 1.00 0.99 O ATOM 910 OD2 ASP A 72 3.973 8.342 4.633 1.00 2.01 O ATOM 0 H ASP A 72 4.633 5.402 3.088 1.00 0.19 H new ATOM 0 HA ASP A 72 2.091 6.181 2.337 1.00 0.24 H new ATOM 0 HB2 ASP A 72 4.785 7.511 2.444 1.00 0.32 H new ATOM 0 HB3 ASP A 72 3.491 8.361 1.623 1.00 0.32 H new ATOM 915 N SER A 73 4.156 5.989 -0.242 1.00 0.21 N ATOM 916 CA SER A 73 4.209 5.983 -1.700 1.00 0.24 C ATOM 917 C SER A 73 3.255 4.941 -2.287 1.00 0.20 C ATOM 918 O SER A 73 2.499 5.229 -3.220 1.00 0.24 O ATOM 919 CB SER A 73 5.644 5.713 -2.171 1.00 0.30 C ATOM 920 OG SER A 73 5.745 5.743 -3.586 1.00 1.14 O ATOM 0 H SER A 73 5.050 5.801 0.212 1.00 0.21 H new ATOM 0 HA SER A 73 3.892 6.964 -2.055 1.00 0.24 H new ATOM 0 HB2 SER A 73 6.314 6.458 -1.742 1.00 0.30 H new ATOM 0 HB3 SER A 73 5.971 4.741 -1.803 1.00 0.30 H new ATOM 0 HG SER A 73 6.672 5.569 -3.852 1.00 1.14 H new ATOM 926 N ALA A 74 3.282 3.740 -1.733 1.00 0.16 N ATOM 927 CA ALA A 74 2.437 2.664 -2.227 1.00 0.17 C ATOM 928 C ALA A 74 0.971 2.951 -1.923 1.00 0.16 C ATOM 929 O ALA A 74 0.096 2.741 -2.763 1.00 0.17 O ATOM 930 CB ALA A 74 2.853 1.348 -1.605 1.00 0.18 C ATOM 0 H ALA A 74 3.877 3.486 -0.944 1.00 0.16 H new ATOM 0 HA ALA A 74 2.558 2.597 -3.308 1.00 0.17 H new ATOM 0 HB1 ALA A 74 2.214 0.549 -1.982 1.00 0.18 H new ATOM 0 HB2 ALA A 74 3.890 1.135 -1.864 1.00 0.18 H new ATOM 0 HB3 ALA A 74 2.755 1.411 -0.521 1.00 0.18 H new ATOM 936 N ALA A 75 0.723 3.431 -0.709 1.00 0.18 N ATOM 937 CA ALA A 75 -0.613 3.801 -0.271 1.00 0.21 C ATOM 938 C ALA A 75 -1.246 4.832 -1.209 1.00 0.21 C ATOM 939 O ALA A 75 -2.450 4.800 -1.440 1.00 0.24 O ATOM 940 CB ALA A 75 -0.569 4.318 1.160 1.00 0.26 C ATOM 0 H ALA A 75 1.445 3.574 -0.002 1.00 0.18 H new ATOM 0 HA ALA A 75 -1.240 2.910 -0.302 1.00 0.21 H new ATOM 0 HB1 ALA A 75 -1.575 4.593 1.479 1.00 0.26 H new ATOM 0 HB2 ALA A 75 -0.180 3.539 1.816 1.00 0.26 H new ATOM 0 HB3 ALA A 75 0.079 5.193 1.211 1.00 0.26 H new ATOM 946 N VAL A 76 -0.435 5.735 -1.776 1.00 0.21 N ATOM 947 CA VAL A 76 -0.933 6.727 -2.729 1.00 0.25 C ATOM 948 C VAL A 76 -1.476 6.043 -3.983 1.00 0.20 C ATOM 949 O VAL A 76 -2.490 6.462 -4.544 1.00 0.21 O ATOM 950 CB VAL A 76 0.166 7.738 -3.132 1.00 0.36 C ATOM 951 CG1 VAL A 76 -0.336 8.700 -4.201 1.00 0.77 C ATOM 952 CG2 VAL A 76 0.647 8.513 -1.916 1.00 0.83 C ATOM 0 H VAL A 76 0.566 5.796 -1.590 1.00 0.21 H new ATOM 0 HA VAL A 76 -1.736 7.272 -2.233 1.00 0.25 H new ATOM 0 HB VAL A 76 1.002 7.175 -3.546 1.00 0.36 H new ATOM 0 HG11 VAL A 76 0.458 9.399 -4.464 1.00 0.77 H new ATOM 0 HG12 VAL A 76 -0.632 8.138 -5.086 1.00 0.77 H new ATOM 0 HG13 VAL A 76 -1.194 9.253 -3.819 1.00 0.77 H new ATOM 0 HG21 VAL A 76 1.420 9.220 -2.217 1.00 0.83 H new ATOM 0 HG22 VAL A 76 -0.190 9.056 -1.476 1.00 0.83 H new ATOM 0 HG23 VAL A 76 1.056 7.820 -1.181 1.00 0.83 H new ATOM 962 N LEU A 77 -0.817 4.962 -4.388 1.00 0.19 N ATOM 963 CA LEU A 77 -1.234 4.199 -5.558 1.00 0.21 C ATOM 964 C LEU A 77 -2.480 3.399 -5.217 1.00 0.22 C ATOM 965 O LEU A 77 -3.368 3.197 -6.048 1.00 0.28 O ATOM 966 CB LEU A 77 -0.114 3.255 -5.996 1.00 0.26 C ATOM 967 CG LEU A 77 1.206 3.934 -6.370 1.00 0.32 C ATOM 968 CD1 LEU A 77 2.266 2.893 -6.687 1.00 0.39 C ATOM 969 CD2 LEU A 77 1.013 4.870 -7.555 1.00 0.39 C ATOM 0 H LEU A 77 0.011 4.594 -3.920 1.00 0.19 H new ATOM 0 HA LEU A 77 -1.453 4.885 -6.376 1.00 0.21 H new ATOM 0 HB2 LEU A 77 0.077 2.546 -5.190 1.00 0.26 H new ATOM 0 HB3 LEU A 77 -0.462 2.678 -6.853 1.00 0.26 H new ATOM 0 HG LEU A 77 1.541 4.524 -5.517 1.00 0.32 H new ATOM 0 HD11 LEU A 77 3.198 3.392 -6.951 1.00 0.39 H new ATOM 0 HD12 LEU A 77 2.427 2.261 -5.814 1.00 0.39 H new ATOM 0 HD13 LEU A 77 1.934 2.279 -7.524 1.00 0.39 H new ATOM 0 HD21 LEU A 77 1.963 5.342 -7.804 1.00 0.39 H new ATOM 0 HD22 LEU A 77 0.654 4.302 -8.413 1.00 0.39 H new ATOM 0 HD23 LEU A 77 0.283 5.637 -7.297 1.00 0.39 H new ATOM 981 N LEU A 78 -2.530 2.964 -3.972 1.00 0.22 N ATOM 982 CA LEU A 78 -3.655 2.220 -3.437 1.00 0.27 C ATOM 983 C LEU A 78 -4.913 3.084 -3.411 1.00 0.27 C ATOM 984 O LEU A 78 -6.001 2.628 -3.763 1.00 0.29 O ATOM 985 CB LEU A 78 -3.300 1.763 -2.032 1.00 0.36 C ATOM 986 CG LEU A 78 -4.416 1.090 -1.254 1.00 0.35 C ATOM 987 CD1 LEU A 78 -4.672 -0.309 -1.797 1.00 0.77 C ATOM 988 CD2 LEU A 78 -4.054 1.058 0.220 1.00 0.81 C ATOM 0 H LEU A 78 -1.782 3.119 -3.296 1.00 0.22 H new ATOM 0 HA LEU A 78 -3.860 1.358 -4.072 1.00 0.27 H new ATOM 0 HB2 LEU A 78 -2.460 1.072 -2.097 1.00 0.36 H new ATOM 0 HB3 LEU A 78 -2.958 2.628 -1.464 1.00 0.36 H new ATOM 0 HG LEU A 78 -5.339 1.659 -1.370 1.00 0.35 H new ATOM 0 HD11 LEU A 78 -5.475 -0.779 -1.229 1.00 0.77 H new ATOM 0 HD12 LEU A 78 -4.960 -0.245 -2.846 1.00 0.77 H new ATOM 0 HD13 LEU A 78 -3.765 -0.907 -1.705 1.00 0.77 H new ATOM 0 HD21 LEU A 78 -4.854 0.575 0.781 1.00 0.81 H new ATOM 0 HD22 LEU A 78 -3.128 0.499 0.355 1.00 0.81 H new ATOM 0 HD23 LEU A 78 -3.920 2.077 0.584 1.00 0.81 H new ATOM 1000 N LEU A 79 -4.752 4.334 -2.999 1.00 0.30 N ATOM 1001 CA LEU A 79 -5.860 5.283 -2.958 1.00 0.38 C ATOM 1002 C LEU A 79 -6.458 5.494 -4.346 1.00 0.34 C ATOM 1003 O LEU A 79 -7.635 5.827 -4.476 1.00 0.37 O ATOM 1004 CB LEU A 79 -5.394 6.620 -2.375 1.00 0.48 C ATOM 1005 CG LEU A 79 -5.633 6.806 -0.871 1.00 0.68 C ATOM 1006 CD1 LEU A 79 -5.013 5.669 -0.075 1.00 1.61 C ATOM 1007 CD2 LEU A 79 -5.073 8.143 -0.412 1.00 1.08 C ATOM 0 H LEU A 79 -3.860 4.718 -2.686 1.00 0.30 H new ATOM 0 HA LEU A 79 -6.635 4.866 -2.315 1.00 0.38 H new ATOM 0 HB2 LEU A 79 -4.328 6.730 -2.572 1.00 0.48 H new ATOM 0 HB3 LEU A 79 -5.901 7.425 -2.908 1.00 0.48 H new ATOM 0 HG LEU A 79 -6.708 6.794 -0.692 1.00 0.68 H new ATOM 0 HD11 LEU A 79 -5.197 5.826 0.988 1.00 1.61 H new ATOM 0 HD12 LEU A 79 -5.458 4.723 -0.385 1.00 1.61 H new ATOM 0 HD13 LEU A 79 -3.939 5.641 -0.257 1.00 1.61 H new ATOM 0 HD21 LEU A 79 -5.249 8.263 0.657 1.00 1.08 H new ATOM 0 HD22 LEU A 79 -4.002 8.176 -0.610 1.00 1.08 H new ATOM 0 HD23 LEU A 79 -5.567 8.950 -0.954 1.00 1.08 H new ATOM 1019 N GLU A 80 -5.644 5.299 -5.373 1.00 0.30 N ATOM 1020 CA GLU A 80 -6.112 5.379 -6.748 1.00 0.33 C ATOM 1021 C GLU A 80 -6.991 4.182 -7.076 1.00 0.27 C ATOM 1022 O GLU A 80 -8.023 4.310 -7.728 1.00 0.30 O ATOM 1023 CB GLU A 80 -4.916 5.414 -7.685 1.00 0.43 C ATOM 1024 CG GLU A 80 -3.975 6.565 -7.400 1.00 0.80 C ATOM 1025 CD GLU A 80 -4.561 7.900 -7.793 1.00 1.46 C ATOM 1026 OE1 GLU A 80 -4.471 8.267 -8.984 1.00 2.13 O ATOM 1027 OE2 GLU A 80 -5.109 8.595 -6.913 1.00 1.86 O ATOM 0 H GLU A 80 -4.652 5.083 -5.279 1.00 0.30 H new ATOM 0 HA GLU A 80 -6.701 6.288 -6.873 1.00 0.33 H new ATOM 0 HB2 GLU A 80 -4.369 4.475 -7.602 1.00 0.43 H new ATOM 0 HB3 GLU A 80 -5.269 5.487 -8.714 1.00 0.43 H new ATOM 0 HG2 GLU A 80 -3.732 6.577 -6.338 1.00 0.80 H new ATOM 0 HG3 GLU A 80 -3.041 6.409 -7.939 1.00 0.80 H new ATOM 1034 N LEU A 81 -6.581 3.026 -6.582 1.00 0.23 N ATOM 1035 CA LEU A 81 -7.307 1.785 -6.790 1.00 0.24 C ATOM 1036 C LEU A 81 -8.654 1.849 -6.101 1.00 0.25 C ATOM 1037 O LEU A 81 -9.690 1.501 -6.670 1.00 0.32 O ATOM 1038 CB LEU A 81 -6.508 0.634 -6.210 1.00 0.31 C ATOM 1039 CG LEU A 81 -7.119 -0.751 -6.396 1.00 0.41 C ATOM 1040 CD1 LEU A 81 -7.237 -1.097 -7.871 1.00 1.08 C ATOM 1041 CD2 LEU A 81 -6.291 -1.791 -5.661 1.00 1.17 C ATOM 0 H LEU A 81 -5.733 2.922 -6.024 1.00 0.23 H new ATOM 0 HA LEU A 81 -7.457 1.635 -7.859 1.00 0.24 H new ATOM 0 HB2 LEU A 81 -5.517 0.638 -6.663 1.00 0.31 H new ATOM 0 HB3 LEU A 81 -6.371 0.811 -5.143 1.00 0.31 H new ATOM 0 HG LEU A 81 -8.124 -0.746 -5.974 1.00 0.41 H new ATOM 0 HD11 LEU A 81 -7.675 -2.089 -7.978 1.00 1.08 H new ATOM 0 HD12 LEU A 81 -7.873 -0.364 -8.367 1.00 1.08 H new ATOM 0 HD13 LEU A 81 -6.247 -1.086 -8.328 1.00 1.08 H new ATOM 0 HD21 LEU A 81 -6.737 -2.776 -5.801 1.00 1.17 H new ATOM 0 HD22 LEU A 81 -5.275 -1.793 -6.056 1.00 1.17 H new ATOM 0 HD23 LEU A 81 -6.266 -1.551 -4.598 1.00 1.17 H new ATOM 1053 N LEU A 82 -8.615 2.307 -4.863 1.00 0.28 N ATOM 1054 CA LEU A 82 -9.807 2.455 -4.040 1.00 0.41 C ATOM 1055 C LEU A 82 -10.690 3.589 -4.548 1.00 0.46 C ATOM 1056 O LEU A 82 -11.840 3.733 -4.140 1.00 0.63 O ATOM 1057 CB LEU A 82 -9.403 2.722 -2.595 1.00 0.50 C ATOM 1058 CG LEU A 82 -8.423 1.709 -2.005 1.00 0.59 C ATOM 1059 CD1 LEU A 82 -8.185 2.000 -0.533 1.00 0.86 C ATOM 1060 CD2 LEU A 82 -8.934 0.289 -2.217 1.00 1.15 C ATOM 0 H LEU A 82 -7.753 2.589 -4.396 1.00 0.28 H new ATOM 0 HA LEU A 82 -10.379 1.529 -4.096 1.00 0.41 H new ATOM 0 HB2 LEU A 82 -8.957 3.715 -2.535 1.00 0.50 H new ATOM 0 HB3 LEU A 82 -10.302 2.738 -1.978 1.00 0.50 H new ATOM 0 HG LEU A 82 -7.468 1.799 -2.522 1.00 0.59 H new ATOM 0 HD11 LEU A 82 -7.485 1.270 -0.126 1.00 0.86 H new ATOM 0 HD12 LEU A 82 -7.770 3.002 -0.423 1.00 0.86 H new ATOM 0 HD13 LEU A 82 -9.129 1.937 0.008 1.00 0.86 H new ATOM 0 HD21 LEU A 82 -8.224 -0.420 -1.791 1.00 1.15 H new ATOM 0 HD22 LEU A 82 -9.901 0.173 -1.727 1.00 1.15 H new ATOM 0 HD23 LEU A 82 -9.043 0.097 -3.284 1.00 1.15 H new ATOM 1072 N ASN A 83 -10.138 4.393 -5.433 1.00 0.45 N ATOM 1073 CA ASN A 83 -10.891 5.478 -6.057 1.00 0.55 C ATOM 1074 C ASN A 83 -11.580 4.963 -7.315 1.00 0.53 C ATOM 1075 O ASN A 83 -12.408 5.643 -7.921 1.00 0.59 O ATOM 1076 CB ASN A 83 -9.964 6.646 -6.402 1.00 0.67 C ATOM 1077 CG ASN A 83 -10.721 7.892 -6.826 1.00 0.85 C ATOM 1078 OD1 ASN A 83 -10.992 8.103 -8.009 1.00 1.37 O ATOM 1079 ND2 ASN A 83 -11.072 8.724 -5.859 1.00 1.46 N ATOM 0 H ASN A 83 -9.168 4.321 -5.742 1.00 0.45 H new ATOM 0 HA ASN A 83 -11.644 5.836 -5.355 1.00 0.55 H new ATOM 0 HB2 ASN A 83 -9.344 6.880 -5.536 1.00 0.67 H new ATOM 0 HB3 ASN A 83 -9.291 6.345 -7.204 1.00 0.67 H new ATOM 0 HD21 ASN A 83 -11.586 9.576 -6.081 1.00 1.46 H new ATOM 0 HD22 ASN A 83 -10.828 8.513 -4.891 1.00 1.46 H new