USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 282 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 2 THR OG1 : rot -17:sc= 0.396 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= -0.405 USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= -0.0392 (180deg=-0.284) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot -136:sc= 0.466 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot -55:sc= 0.058 USER MOD Single : A 23 ASN : amide:sc= 0.135 K(o=0.14,f=-11!) USER MOD Single : A 26 TYR OH : rot 27:sc= -0.222 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -140:sc= -0.084 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 -0.025 -0.429 7.750 1.00 1.13 N ATOM 11 CA THR A 2 -0.515 -0.197 6.400 1.00 0.62 C ATOM 12 C THR A 2 0.543 -0.570 5.363 1.00 0.47 C ATOM 13 O THR A 2 1.005 0.274 4.592 1.00 0.51 O ATOM 14 CB THR A 2 -0.935 1.273 6.219 1.00 0.67 C ATOM 15 OG1 THR A 2 -0.008 2.133 6.898 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.338 1.504 6.756 1.00 1.00 C ATOM 0 HA THR A 2 -1.387 -0.833 6.248 1.00 0.62 H new ATOM 0 HB THR A 2 -0.930 1.503 5.154 1.00 0.67 H new ATOM 0 HG1 THR A 2 0.520 1.607 7.535 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.613 2.550 6.617 1.00 1.00 H new ATOM 0 HG22 THR A 2 -3.042 0.869 6.219 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.366 1.259 7.818 1.00 1.00 H new ATOM 24 N THR A 3 0.917 -1.841 5.353 1.00 0.58 N ATOM 25 CA THR A 3 1.951 -2.349 4.461 1.00 0.55 C ATOM 26 C THR A 3 1.582 -3.755 3.983 1.00 0.43 C ATOM 27 O THR A 3 1.028 -4.546 4.749 1.00 0.53 O ATOM 28 CB THR A 3 3.315 -2.391 5.193 1.00 0.70 C ATOM 29 OG1 THR A 3 3.573 -1.125 5.816 1.00 1.12 O ATOM 30 CG2 THR A 3 4.450 -2.715 4.238 1.00 0.98 C ATOM 0 H THR A 3 0.512 -2.551 5.964 1.00 0.58 H new ATOM 0 HA THR A 3 2.029 -1.684 3.601 1.00 0.55 H new ATOM 0 HB THR A 3 3.262 -3.177 5.946 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.436 -1.158 6.279 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.392 -2.736 4.786 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.274 -3.689 3.781 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.500 -1.953 3.460 1.00 0.98 H new ATOM 38 N CYS A 4 1.865 -4.065 2.723 1.00 0.39 N ATOM 39 CA CYS A 4 1.542 -5.375 2.175 1.00 0.45 C ATOM 40 C CYS A 4 2.743 -5.968 1.443 1.00 0.38 C ATOM 41 O CYS A 4 3.666 -5.250 1.061 1.00 0.51 O ATOM 42 CB CYS A 4 0.349 -5.279 1.219 1.00 0.73 C ATOM 43 SG CYS A 4 0.722 -4.484 -0.382 1.00 1.01 S ATOM 0 H CYS A 4 2.316 -3.429 2.065 1.00 0.39 H new ATOM 0 HA CYS A 4 1.280 -6.030 3.006 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.032 -6.283 1.032 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.449 -4.722 1.709 1.00 0.73 H new ATOM 48 N TYR A 5 2.734 -7.282 1.267 1.00 0.47 N ATOM 49 CA TYR A 5 3.775 -7.968 0.516 1.00 0.50 C ATOM 50 C TYR A 5 3.202 -8.588 -0.746 1.00 0.61 C ATOM 51 O TYR A 5 2.545 -9.629 -0.696 1.00 0.85 O ATOM 52 CB TYR A 5 4.435 -9.060 1.361 1.00 0.58 C ATOM 53 CG TYR A 5 5.431 -8.547 2.375 1.00 0.56 C ATOM 54 CD1 TYR A 5 5.005 -8.090 3.618 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.789 -8.500 2.088 1.00 0.59 C ATOM 56 CE1 TYR A 5 5.907 -7.606 4.547 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.697 -8.014 3.010 1.00 0.66 C ATOM 58 CZ TYR A 5 7.276 -7.640 4.249 1.00 0.70 C ATOM 59 OH TYR A 5 8.155 -7.074 5.155 1.00 0.81 O ATOM 0 H TYR A 5 2.011 -7.898 1.638 1.00 0.47 H new ATOM 0 HA TYR A 5 4.528 -7.227 0.246 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.658 -9.618 1.883 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.940 -9.762 0.697 1.00 0.58 H new ATOM 0 HD1 TYR A 5 3.953 -8.114 3.861 1.00 0.63 H new ATOM 0 HD2 TYR A 5 7.141 -8.849 1.129 1.00 0.59 H new ATOM 0 HE1 TYR A 5 5.562 -7.207 5.489 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.741 -7.931 2.747 1.00 0.66 H new ATOM 0 HH TYR A 5 9.072 -7.168 4.823 1.00 0.81 H new ATOM 69 N CYS A 6 3.430 -7.943 -1.872 1.00 0.51 N ATOM 70 CA CYS A 6 3.039 -8.502 -3.151 1.00 0.62 C ATOM 71 C CYS A 6 4.185 -9.352 -3.685 1.00 0.70 C ATOM 72 O CYS A 6 5.087 -8.851 -4.366 1.00 0.69 O ATOM 73 CB CYS A 6 2.673 -7.391 -4.142 1.00 0.61 C ATOM 74 SG CYS A 6 1.290 -6.332 -3.597 1.00 1.20 S ATOM 0 H CYS A 6 3.884 -7.031 -1.928 1.00 0.51 H new ATOM 0 HA CYS A 6 2.155 -9.126 -3.022 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.550 -6.766 -4.311 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.415 -7.843 -5.099 1.00 0.61 H new ATOM 79 N GLY A 7 4.164 -10.634 -3.340 1.00 0.85 N ATOM 80 CA GLY A 7 5.250 -11.519 -3.698 1.00 0.97 C ATOM 81 C GLY A 7 6.508 -11.193 -2.925 1.00 0.93 C ATOM 82 O GLY A 7 6.535 -11.287 -1.697 1.00 1.01 O ATOM 0 H GLY A 7 3.409 -11.076 -2.816 1.00 0.85 H new ATOM 0 HA2 GLY A 7 4.959 -12.551 -3.503 1.00 0.97 H new ATOM 0 HA3 GLY A 7 5.448 -11.440 -4.767 1.00 0.97 H new ATOM 86 N LYS A 8 7.545 -10.799 -3.641 1.00 0.91 N ATOM 87 CA LYS A 8 8.784 -10.376 -3.017 1.00 0.94 C ATOM 88 C LYS A 8 8.747 -8.889 -2.714 1.00 0.79 C ATOM 89 O LYS A 8 9.524 -8.398 -1.897 1.00 0.86 O ATOM 90 CB LYS A 8 9.975 -10.656 -3.935 1.00 1.16 C ATOM 91 CG LYS A 8 10.330 -12.122 -4.096 1.00 1.65 C ATOM 92 CD LYS A 8 11.434 -12.292 -5.130 1.00 2.18 C ATOM 93 CE LYS A 8 12.041 -13.681 -5.094 1.00 3.07 C ATOM 94 NZ LYS A 8 12.796 -13.927 -3.838 1.00 3.65 N ATOM 0 H LYS A 8 7.553 -10.763 -4.660 1.00 0.91 H new ATOM 0 HA LYS A 8 8.896 -10.939 -2.090 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.762 -10.239 -4.919 1.00 1.16 H new ATOM 0 HB3 LYS A 8 10.846 -10.127 -3.547 1.00 1.16 H new ATOM 0 HG2 LYS A 8 10.654 -12.531 -3.139 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.448 -12.685 -4.401 1.00 1.65 H new ATOM 0 HD2 LYS A 8 11.032 -12.099 -6.124 1.00 2.18 H new ATOM 0 HD3 LYS A 8 12.214 -11.551 -4.952 1.00 2.18 H new ATOM 0 HE2 LYS A 8 11.250 -14.425 -5.193 1.00 3.07 H new ATOM 0 HE3 LYS A 8 12.707 -13.808 -5.948 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 13.423 -14.747 -3.965 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 13.366 -13.089 -3.606 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 12.129 -14.118 -3.063 1.00 3.65 H new ATOM 108 N THR A 9 7.844 -8.176 -3.363 1.00 0.66 N ATOM 109 CA THR A 9 7.861 -6.733 -3.306 1.00 0.55 C ATOM 110 C THR A 9 6.953 -6.215 -2.197 1.00 0.42 C ATOM 111 O THR A 9 5.741 -6.430 -2.214 1.00 0.42 O ATOM 112 CB THR A 9 7.443 -6.119 -4.651 1.00 0.55 C ATOM 113 OG1 THR A 9 8.013 -6.875 -5.732 1.00 0.72 O ATOM 114 CG2 THR A 9 7.920 -4.679 -4.746 1.00 0.50 C ATOM 0 H THR A 9 7.096 -8.573 -3.931 1.00 0.66 H new ATOM 0 HA THR A 9 8.885 -6.431 -3.088 1.00 0.55 H new ATOM 0 HB THR A 9 6.355 -6.143 -4.718 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.741 -6.480 -6.587 1.00 0.72 H new ATOM 0 HG21 THR A 9 7.616 -4.258 -5.704 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.480 -4.096 -3.937 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.007 -4.650 -4.665 1.00 0.50 H new ATOM 122 N ILE A 10 7.556 -5.546 -1.233 1.00 0.39 N ATOM 123 CA ILE A 10 6.812 -4.955 -0.137 1.00 0.32 C ATOM 124 C ILE A 10 6.332 -3.558 -0.524 1.00 0.24 C ATOM 125 O ILE A 10 7.108 -2.735 -1.020 1.00 0.31 O ATOM 126 CB ILE A 10 7.662 -4.905 1.157 1.00 0.46 C ATOM 127 CG1 ILE A 10 6.933 -4.137 2.265 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.032 -4.294 0.887 1.00 0.56 C ATOM 129 CD1 ILE A 10 7.696 -4.073 3.571 1.00 1.06 C ATOM 0 H ILE A 10 8.564 -5.398 -1.187 1.00 0.39 H new ATOM 0 HA ILE A 10 5.944 -5.582 0.065 1.00 0.32 H new ATOM 0 HB ILE A 10 7.810 -5.930 1.498 1.00 0.46 H new ATOM 0 HG12 ILE A 10 6.736 -3.122 1.921 1.00 0.64 H new ATOM 0 HG13 ILE A 10 5.966 -4.607 2.443 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.609 -4.271 1.812 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.559 -4.895 0.146 1.00 0.56 H new ATOM 0 HG23 ILE A 10 8.910 -3.279 0.510 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.115 -3.514 4.305 1.00 1.06 H new ATOM 0 HD12 ILE A 10 7.870 -5.084 3.940 1.00 1.06 H new ATOM 0 HD13 ILE A 10 8.652 -3.576 3.410 1.00 1.06 H new ATOM 141 N GLY A 11 5.048 -3.306 -0.322 1.00 0.22 N ATOM 142 CA GLY A 11 4.471 -2.034 -0.694 1.00 0.32 C ATOM 143 C GLY A 11 3.675 -1.418 0.434 1.00 0.28 C ATOM 144 O GLY A 11 3.299 -2.105 1.383 1.00 0.36 O ATOM 0 H GLY A 11 4.392 -3.966 0.096 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.265 -1.350 -0.992 1.00 0.32 H new ATOM 0 HA3 GLY A 11 3.825 -2.170 -1.561 1.00 0.32 H new ATOM 148 N ILE A 12 3.416 -0.129 0.329 1.00 0.25 N ATOM 149 CA ILE A 12 2.684 0.589 1.355 1.00 0.25 C ATOM 150 C ILE A 12 1.215 0.705 0.943 1.00 0.22 C ATOM 151 O ILE A 12 0.897 1.037 -0.204 1.00 0.22 O ATOM 152 CB ILE A 12 3.333 1.978 1.623 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.679 2.717 2.809 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.317 2.833 0.368 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.390 3.448 2.484 1.00 0.29 C ATOM 0 H ILE A 12 3.704 0.446 -0.463 1.00 0.25 H new ATOM 0 HA ILE A 12 2.729 0.037 2.294 1.00 0.25 H new ATOM 0 HB ILE A 12 4.371 1.796 1.903 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.479 1.995 3.600 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.395 3.436 3.208 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.776 3.799 0.580 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.876 2.331 -0.421 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.287 2.984 0.044 1.00 0.30 H new ATOM 0 HD11 ILE A 12 1.011 3.934 3.383 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.581 4.200 1.718 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.651 2.736 2.117 1.00 0.29 H new ATOM 167 N TYR A 13 0.324 0.398 1.873 1.00 0.24 N ATOM 168 CA TYR A 13 -1.098 0.333 1.579 1.00 0.23 C ATOM 169 C TYR A 13 -1.765 1.688 1.773 1.00 0.21 C ATOM 170 O TYR A 13 -2.021 2.114 2.899 1.00 0.26 O ATOM 171 CB TYR A 13 -1.765 -0.725 2.461 1.00 0.28 C ATOM 172 CG TYR A 13 -3.233 -0.937 2.165 1.00 0.32 C ATOM 173 CD1 TYR A 13 -3.717 -0.857 0.866 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.131 -1.227 3.183 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.053 -1.054 0.592 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.470 -1.430 2.914 1.00 0.61 C ATOM 177 CZ TYR A 13 -5.925 -1.345 1.617 1.00 0.64 C ATOM 178 OH TYR A 13 -7.251 -1.557 1.339 1.00 0.80 O ATOM 0 H TYR A 13 0.563 0.189 2.842 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.219 0.052 0.533 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.239 -1.672 2.336 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.654 -0.435 3.506 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.036 -0.637 0.058 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.777 -1.295 4.201 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -5.415 -0.980 -0.423 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -6.157 -1.654 3.717 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.732 -1.752 2.170 1.00 0.80 H new ATOM 188 N TRP A 14 -2.044 2.356 0.665 1.00 0.20 N ATOM 189 CA TRP A 14 -2.737 3.631 0.691 1.00 0.20 C ATOM 190 C TRP A 14 -4.241 3.414 0.745 1.00 0.21 C ATOM 191 O TRP A 14 -4.927 3.458 -0.277 1.00 0.27 O ATOM 192 CB TRP A 14 -2.369 4.461 -0.536 1.00 0.23 C ATOM 193 CG TRP A 14 -0.929 4.864 -0.569 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.083 4.247 -1.249 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.338 5.973 0.111 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.267 4.908 -1.027 1.00 0.31 N ATOM 197 CE2 TRP A 14 1.036 5.966 -0.192 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.835 6.970 0.954 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.914 6.924 0.309 1.00 0.40 C ATOM 200 CZ3 TRP A 14 0.038 7.919 1.451 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.399 7.885 1.128 1.00 0.47 C ATOM 0 H TRP A 14 -1.798 2.032 -0.270 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.429 4.174 1.585 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.600 3.889 -1.435 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -2.990 5.356 -0.560 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.031 3.370 -1.869 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.172 4.651 -1.421 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -1.883 6.999 1.213 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.964 6.906 0.058 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.336 8.698 2.098 1.00 0.45 H new ATOM 0 HH2 TRP A 14 2.057 8.637 1.537 1.00 0.47 H new ATOM 212 N PHE A 15 -4.740 3.152 1.939 1.00 0.32 N ATOM 213 CA PHE A 15 -6.165 2.964 2.151 1.00 0.38 C ATOM 214 C PHE A 15 -6.879 4.313 2.109 1.00 0.41 C ATOM 215 O PHE A 15 -6.596 5.197 2.914 1.00 0.57 O ATOM 216 CB PHE A 15 -6.399 2.269 3.499 1.00 0.46 C ATOM 217 CG PHE A 15 -7.845 2.037 3.832 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.631 1.229 3.028 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.421 2.635 4.940 1.00 0.62 C ATOM 220 CE1 PHE A 15 -9.962 1.016 3.324 1.00 0.75 C ATOM 221 CE2 PHE A 15 -9.753 2.427 5.243 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.515 1.602 4.464 1.00 0.75 C ATOM 0 H PHE A 15 -4.175 3.064 2.784 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.570 2.335 1.359 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -5.881 1.310 3.495 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -5.949 2.871 4.288 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.197 0.759 2.158 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -7.822 3.271 5.575 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.571 0.401 2.679 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.193 2.918 6.098 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.543 1.404 4.730 1.00 0.75 H new ATOM 232 N GLY A 16 -7.783 4.476 1.157 1.00 0.50 N ATOM 233 CA GLY A 16 -8.495 5.731 1.028 1.00 0.60 C ATOM 234 C GLY A 16 -8.290 6.374 -0.326 1.00 0.65 C ATOM 235 O GLY A 16 -9.097 7.200 -0.755 1.00 1.07 O ATOM 0 H GLY A 16 -8.037 3.764 0.472 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.559 5.560 1.188 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.161 6.417 1.807 1.00 0.60 H new ATOM 239 N THR A 17 -7.210 6.007 -1.001 1.00 0.46 N ATOM 240 CA THR A 17 -6.924 6.550 -2.319 1.00 0.47 C ATOM 241 C THR A 17 -6.558 5.434 -3.290 1.00 0.50 C ATOM 242 O THR A 17 -6.099 4.369 -2.877 1.00 0.57 O ATOM 243 CB THR A 17 -5.785 7.606 -2.284 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.566 8.137 -3.599 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.481 7.021 -1.754 1.00 0.47 C ATOM 0 H THR A 17 -6.520 5.338 -0.659 1.00 0.46 H new ATOM 0 HA THR A 17 -7.832 7.048 -2.660 1.00 0.47 H new ATOM 0 HB THR A 17 -6.100 8.400 -1.607 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.603 8.189 -3.774 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.712 7.794 -1.747 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.634 6.651 -0.740 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.164 6.199 -2.396 1.00 0.47 H new ATOM 253 N LYS A 18 -6.799 5.671 -4.571 1.00 0.58 N ATOM 254 CA LYS A 18 -6.403 4.729 -5.609 1.00 0.69 C ATOM 255 C LYS A 18 -5.265 5.318 -6.425 1.00 0.64 C ATOM 256 O LYS A 18 -4.851 4.757 -7.442 1.00 0.71 O ATOM 257 CB LYS A 18 -7.576 4.386 -6.524 1.00 0.91 C ATOM 258 CG LYS A 18 -8.721 3.677 -5.820 1.00 1.70 C ATOM 259 CD LYS A 18 -9.776 3.232 -6.816 1.00 2.32 C ATOM 260 CE LYS A 18 -10.951 2.556 -6.131 1.00 3.29 C ATOM 261 NZ LYS A 18 -11.960 2.090 -7.116 1.00 3.98 N ATOM 0 H LYS A 18 -7.267 6.508 -4.917 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.072 3.809 -5.127 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -7.953 5.304 -6.975 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -7.217 3.756 -7.338 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -8.340 2.812 -5.277 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -9.169 4.344 -5.083 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -10.131 4.095 -7.379 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -9.330 2.545 -7.535 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -10.594 1.709 -5.546 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -11.416 3.252 -5.433 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -12.749 1.633 -6.615 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -12.318 2.903 -7.657 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -11.521 1.407 -7.766 1.00 3.98 H new ATOM 275 N THR A 19 -4.767 6.459 -5.973 1.00 0.62 N ATOM 276 CA THR A 19 -3.666 7.127 -6.638 1.00 0.69 C ATOM 277 C THR A 19 -2.388 6.987 -5.820 1.00 0.60 C ATOM 278 O THR A 19 -2.330 7.440 -4.678 1.00 0.89 O ATOM 279 CB THR A 19 -3.967 8.626 -6.841 1.00 0.84 C ATOM 280 OG1 THR A 19 -5.208 8.793 -7.542 1.00 1.60 O ATOM 281 CG2 THR A 19 -2.851 9.308 -7.618 1.00 1.50 C ATOM 0 H THR A 19 -5.112 6.941 -5.143 1.00 0.62 H new ATOM 0 HA THR A 19 -3.535 6.655 -7.612 1.00 0.69 H new ATOM 0 HB THR A 19 -4.040 9.088 -5.856 1.00 0.84 H new ATOM 0 HG1 THR A 19 -5.389 9.748 -7.663 1.00 1.60 H new ATOM 0 HG21 THR A 19 -3.090 10.364 -7.746 1.00 1.50 H new ATOM 0 HG22 THR A 19 -1.914 9.212 -7.069 1.00 1.50 H new ATOM 0 HG23 THR A 19 -2.748 8.838 -8.596 1.00 1.50 H new ATOM 289 N CYS A 20 -1.378 6.342 -6.391 1.00 0.60 N ATOM 290 CA CYS A 20 -0.073 6.265 -5.749 1.00 0.62 C ATOM 291 C CYS A 20 0.572 7.649 -5.736 1.00 0.52 C ATOM 292 O CYS A 20 0.834 8.218 -6.796 1.00 0.65 O ATOM 293 CB CYS A 20 0.843 5.279 -6.485 1.00 0.87 C ATOM 294 SG CYS A 20 0.225 3.561 -6.557 1.00 0.91 S ATOM 0 H CYS A 20 -1.437 5.868 -7.292 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.211 5.911 -4.728 1.00 0.62 H new ATOM 0 HB2 CYS A 20 0.995 5.638 -7.503 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.818 5.279 -5.998 1.00 0.87 H new ATOM 299 N PRO A 21 0.811 8.214 -4.542 1.00 0.45 N ATOM 300 CA PRO A 21 1.432 9.535 -4.398 1.00 0.56 C ATOM 301 C PRO A 21 2.792 9.590 -5.090 1.00 0.71 C ATOM 302 O PRO A 21 3.709 8.837 -4.749 1.00 0.82 O ATOM 303 CB PRO A 21 1.590 9.705 -2.882 1.00 0.62 C ATOM 304 CG PRO A 21 0.626 8.741 -2.273 1.00 0.51 C ATOM 305 CD PRO A 21 0.497 7.602 -3.241 1.00 0.49 C ATOM 0 HA PRO A 21 0.835 10.324 -4.856 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.611 9.491 -2.567 1.00 0.62 H new ATOM 0 HB3 PRO A 21 1.369 10.728 -2.576 1.00 0.62 H new ATOM 0 HG2 PRO A 21 0.986 8.390 -1.306 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.340 9.215 -2.100 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.187 6.793 -3.002 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.507 7.178 -3.230 1.00 0.49 H new ATOM 313 N SER A 22 2.921 10.489 -6.053 1.00 0.99 N ATOM 314 CA SER A 22 4.111 10.560 -6.884 1.00 1.26 C ATOM 315 C SER A 22 5.197 11.394 -6.204 1.00 1.32 C ATOM 316 O SER A 22 5.780 12.303 -6.797 1.00 1.83 O ATOM 317 CB SER A 22 3.753 11.141 -8.257 1.00 1.68 C ATOM 318 OG SER A 22 4.800 10.948 -9.195 1.00 2.07 O ATOM 0 H SER A 22 2.210 11.184 -6.279 1.00 0.99 H new ATOM 0 HA SER A 22 4.504 9.553 -7.023 1.00 1.26 H new ATOM 0 HB2 SER A 22 2.842 10.670 -8.626 1.00 1.68 H new ATOM 0 HB3 SER A 22 3.544 12.206 -8.159 1.00 1.68 H new ATOM 0 HG SER A 22 5.631 11.329 -8.841 1.00 2.07 H new ATOM 324 N ASN A 23 5.455 11.079 -4.944 1.00 1.04 N ATOM 325 CA ASN A 23 6.513 11.732 -4.190 1.00 1.20 C ATOM 326 C ASN A 23 7.424 10.687 -3.558 1.00 1.07 C ATOM 327 O ASN A 23 8.232 10.990 -2.683 1.00 1.27 O ATOM 328 CB ASN A 23 5.931 12.664 -3.119 1.00 1.39 C ATOM 329 CG ASN A 23 5.144 11.933 -2.042 1.00 1.32 C ATOM 330 OD1 ASN A 23 4.577 10.864 -2.272 1.00 1.83 O ATOM 331 ND2 ASN A 23 5.095 12.513 -0.853 1.00 1.61 N ATOM 0 H ASN A 23 4.942 10.370 -4.420 1.00 1.04 H new ATOM 0 HA ASN A 23 7.101 12.341 -4.876 1.00 1.20 H new ATOM 0 HB2 ASN A 23 6.744 13.219 -2.651 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.281 13.396 -3.599 1.00 1.39 H new ATOM 0 HD21 ASN A 23 4.576 12.074 -0.093 1.00 1.61 H new ATOM 0 HD22 ASN A 23 5.576 13.399 -0.697 1.00 1.61 H new ATOM 338 N ARG A 24 7.278 9.449 -4.013 1.00 0.95 N ATOM 339 CA ARG A 24 8.106 8.351 -3.533 1.00 1.02 C ATOM 340 C ARG A 24 8.931 7.755 -4.665 1.00 1.13 C ATOM 341 O ARG A 24 10.157 7.688 -4.589 1.00 1.71 O ATOM 342 CB ARG A 24 7.253 7.249 -2.909 1.00 1.06 C ATOM 343 CG ARG A 24 7.084 7.347 -1.402 1.00 1.42 C ATOM 344 CD ARG A 24 6.180 8.494 -0.988 1.00 1.41 C ATOM 345 NE ARG A 24 5.853 8.427 0.435 1.00 2.03 N ATOM 346 CZ ARG A 24 4.831 9.067 0.999 1.00 2.71 C ATOM 347 NH1 ARG A 24 4.058 9.862 0.268 1.00 3.19 N ATOM 348 NH2 ARG A 24 4.589 8.914 2.295 1.00 3.39 N ATOM 0 H ARG A 24 6.591 9.180 -4.717 1.00 0.95 H new ATOM 0 HA ARG A 24 8.773 8.761 -2.775 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.267 7.267 -3.373 1.00 1.06 H new ATOM 0 HB3 ARG A 24 7.700 6.284 -3.148 1.00 1.06 H new ATOM 0 HG2 ARG A 24 6.672 6.411 -1.025 1.00 1.42 H new ATOM 0 HG3 ARG A 24 8.062 7.475 -0.938 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.670 9.443 -1.206 1.00 1.41 H new ATOM 0 HD3 ARG A 24 5.262 8.467 -1.576 1.00 1.41 H new ATOM 0 HE ARG A 24 6.446 7.853 1.034 1.00 2.03 H new ATOM 0 HH11 ARG A 24 4.247 9.983 -0.727 1.00 3.19 H new ATOM 0 HH12 ARG A 24 3.275 10.352 0.702 1.00 3.19 H new ATOM 0 HH21 ARG A 24 5.186 8.307 2.857 1.00 3.39 H new ATOM 0 HH22 ARG A 24 3.806 9.404 2.729 1.00 3.39 H new ATOM 362 N GLY A 25 8.243 7.334 -5.718 1.00 0.93 N ATOM 363 CA GLY A 25 8.900 6.655 -6.817 1.00 1.10 C ATOM 364 C GLY A 25 8.337 5.266 -7.033 1.00 0.81 C ATOM 365 O GLY A 25 9.074 4.328 -7.337 1.00 0.78 O ATOM 0 H GLY A 25 7.236 7.452 -5.831 1.00 0.93 H new ATOM 0 HA2 GLY A 25 8.783 7.241 -7.729 1.00 1.10 H new ATOM 0 HA3 GLY A 25 9.969 6.587 -6.616 1.00 1.10 H new ATOM 369 N TYR A 26 7.024 5.135 -6.873 1.00 0.71 N ATOM 370 CA TYR A 26 6.353 3.848 -7.012 1.00 0.50 C ATOM 371 C TYR A 26 6.402 3.364 -8.454 1.00 0.49 C ATOM 372 O TYR A 26 6.282 4.152 -9.390 1.00 0.71 O ATOM 373 CB TYR A 26 4.898 3.951 -6.556 1.00 0.51 C ATOM 374 CG TYR A 26 4.741 4.357 -5.111 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.235 3.556 -4.093 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.093 5.536 -4.762 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.098 3.917 -2.768 1.00 2.35 C ATOM 378 CE2 TYR A 26 3.951 5.904 -3.439 1.00 2.02 C ATOM 379 CZ TYR A 26 4.453 5.092 -2.447 1.00 2.61 C ATOM 380 OH TYR A 26 4.315 5.454 -1.128 1.00 3.45 O ATOM 0 H TYR A 26 6.401 5.910 -6.646 1.00 0.71 H new ATOM 0 HA TYR A 26 6.876 3.129 -6.382 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.380 4.674 -7.186 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.410 2.988 -6.709 1.00 0.51 H new ATOM 0 HD1 TYR A 26 5.736 2.632 -4.341 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.695 6.174 -5.537 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.493 3.283 -1.988 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.448 6.825 -3.183 1.00 2.02 H new ATOM 0 HH TYR A 26 5.043 5.061 -0.603 1.00 3.45 H new ATOM 390 N THR A 27 6.580 2.066 -8.625 1.00 0.41 N ATOM 391 CA THR A 27 6.634 1.478 -9.953 1.00 0.53 C ATOM 392 C THR A 27 5.424 0.589 -10.195 1.00 0.45 C ATOM 393 O THR A 27 4.900 0.524 -11.305 1.00 0.67 O ATOM 394 CB THR A 27 7.925 0.666 -10.145 1.00 0.66 C ATOM 395 OG1 THR A 27 9.056 1.495 -9.861 1.00 1.18 O ATOM 396 CG2 THR A 27 8.033 0.129 -11.565 1.00 1.33 C ATOM 0 H THR A 27 6.690 1.399 -7.861 1.00 0.41 H new ATOM 0 HA THR A 27 6.626 2.293 -10.677 1.00 0.53 H new ATOM 0 HB THR A 27 7.901 -0.182 -9.460 1.00 0.66 H new ATOM 0 HG1 THR A 27 9.879 0.977 -9.982 1.00 1.18 H new ATOM 0 HG21 THR A 27 8.956 -0.441 -11.669 1.00 1.33 H new ATOM 0 HG22 THR A 27 7.182 -0.518 -11.775 1.00 1.33 H new ATOM 0 HG23 THR A 27 8.039 0.961 -12.269 1.00 1.33 H new ATOM 404 N GLY A 28 4.976 -0.084 -9.147 1.00 0.29 N ATOM 405 CA GLY A 28 3.839 -0.965 -9.271 1.00 0.31 C ATOM 406 C GLY A 28 2.891 -0.812 -8.106 1.00 0.29 C ATOM 407 O GLY A 28 3.184 -0.081 -7.157 1.00 0.35 O ATOM 0 H GLY A 28 5.381 -0.034 -8.212 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.312 -0.752 -10.201 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.182 -1.998 -9.329 1.00 0.31 H new ATOM 411 N SER A 29 1.767 -1.499 -8.161 1.00 0.31 N ATOM 412 CA SER A 29 0.777 -1.403 -7.107 1.00 0.34 C ATOM 413 C SER A 29 -0.118 -2.636 -7.067 1.00 0.37 C ATOM 414 O SER A 29 -0.219 -3.377 -8.045 1.00 0.52 O ATOM 415 CB SER A 29 -0.065 -0.140 -7.304 1.00 0.43 C ATOM 416 OG SER A 29 -0.489 -0.013 -8.653 1.00 0.96 O ATOM 0 H SER A 29 1.517 -2.129 -8.923 1.00 0.31 H new ATOM 0 HA SER A 29 1.300 -1.345 -6.152 1.00 0.34 H new ATOM 0 HB2 SER A 29 -0.935 -0.173 -6.648 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.516 0.737 -7.018 1.00 0.43 H new ATOM 0 HG SER A 29 -0.432 0.926 -8.927 1.00 0.96 H new ATOM 422 N CYS A 30 -0.730 -2.861 -5.920 1.00 0.34 N ATOM 423 CA CYS A 30 -1.700 -3.926 -5.754 1.00 0.40 C ATOM 424 C CYS A 30 -3.013 -3.332 -5.260 1.00 0.37 C ATOM 425 O CYS A 30 -3.073 -2.771 -4.163 1.00 0.43 O ATOM 426 CB CYS A 30 -1.181 -4.981 -4.769 1.00 0.55 C ATOM 427 SG CYS A 30 0.325 -5.848 -5.321 1.00 1.01 S ATOM 0 H CYS A 30 -0.568 -2.310 -5.077 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.864 -4.417 -6.713 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -0.979 -4.499 -3.812 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -1.966 -5.717 -4.596 1.00 0.55 H new ATOM 432 N GLY A 31 -4.048 -3.419 -6.084 1.00 0.39 N ATOM 433 CA GLY A 31 -5.335 -2.859 -5.720 1.00 0.40 C ATOM 434 C GLY A 31 -5.986 -3.626 -4.587 1.00 0.40 C ATOM 435 O GLY A 31 -6.050 -4.856 -4.623 1.00 0.49 O ATOM 0 H GLY A 31 -4.020 -3.868 -6.999 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.207 -1.817 -5.427 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -5.993 -2.867 -6.589 1.00 0.40 H new ATOM 439 N TYR A 32 -6.458 -2.905 -3.580 1.00 0.38 N ATOM 440 CA TYR A 32 -7.090 -3.526 -2.425 1.00 0.42 C ATOM 441 C TYR A 32 -8.368 -2.780 -2.034 1.00 0.42 C ATOM 442 O TYR A 32 -8.742 -1.803 -2.686 1.00 0.41 O ATOM 443 CB TYR A 32 -6.103 -3.608 -1.251 1.00 0.47 C ATOM 444 CG TYR A 32 -5.121 -4.754 -1.365 1.00 0.63 C ATOM 445 CD1 TYR A 32 -5.557 -6.071 -1.357 1.00 1.00 C ATOM 446 CD2 TYR A 32 -3.755 -4.517 -1.482 1.00 0.97 C ATOM 447 CE1 TYR A 32 -4.665 -7.120 -1.465 1.00 1.29 C ATOM 448 CE2 TYR A 32 -2.855 -5.563 -1.590 1.00 1.30 C ATOM 449 CZ TYR A 32 -3.310 -6.858 -1.566 1.00 1.34 C ATOM 450 OH TYR A 32 -2.427 -7.907 -1.691 1.00 1.75 O ATOM 0 H TYR A 32 -6.415 -1.887 -3.540 1.00 0.38 H new ATOM 0 HA TYR A 32 -7.376 -4.543 -2.693 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -5.550 -2.671 -1.186 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -6.664 -3.712 -0.322 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -6.613 -6.280 -1.265 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -3.391 -3.500 -1.489 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -5.023 -8.139 -1.471 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -1.799 -5.361 -1.693 1.00 1.30 H new ATOM 0 HH TYR A 32 -1.513 -7.559 -1.752 1.00 1.75 H new ATOM 460 N PHE A 33 -9.025 -3.245 -0.973 1.00 0.48 N ATOM 461 CA PHE A 33 -10.342 -2.739 -0.575 1.00 0.54 C ATOM 462 C PHE A 33 -10.339 -1.232 -0.313 1.00 0.56 C ATOM 463 O PHE A 33 -9.892 -0.780 0.740 1.00 1.24 O ATOM 464 CB PHE A 33 -10.826 -3.469 0.678 1.00 0.64 C ATOM 465 CG PHE A 33 -10.951 -4.955 0.503 1.00 1.00 C ATOM 466 CD1 PHE A 33 -12.068 -5.500 -0.109 1.00 1.18 C ATOM 467 CD2 PHE A 33 -9.960 -5.808 0.962 1.00 1.38 C ATOM 468 CE1 PHE A 33 -12.191 -6.866 -0.265 1.00 1.63 C ATOM 469 CE2 PHE A 33 -10.076 -7.175 0.809 1.00 1.86 C ATOM 470 CZ PHE A 33 -11.195 -7.705 0.197 1.00 1.96 C ATOM 0 H PHE A 33 -8.663 -3.980 -0.366 1.00 0.48 H new ATOM 0 HA PHE A 33 -11.018 -2.927 -1.409 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -10.134 -3.266 1.496 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -11.795 -3.064 0.972 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -12.851 -4.849 -0.468 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -9.086 -5.398 1.446 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -13.065 -7.279 -0.748 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -9.294 -7.828 1.167 1.00 1.86 H new ATOM 0 HZ PHE A 33 -11.291 -8.774 0.080 1.00 1.96 H new ATOM 480 N LEU A 34 -10.855 -0.473 -1.280 1.00 0.56 N ATOM 481 CA LEU A 34 -10.962 0.986 -1.180 1.00 0.53 C ATOM 482 C LEU A 34 -9.595 1.637 -0.996 1.00 0.43 C ATOM 483 O LEU A 34 -9.480 2.735 -0.443 1.00 0.49 O ATOM 484 CB LEU A 34 -11.908 1.406 -0.041 1.00 0.63 C ATOM 485 CG LEU A 34 -13.413 1.314 -0.351 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.754 2.126 -1.591 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.857 -0.133 -0.520 1.00 1.57 C ATOM 0 H LEU A 34 -11.212 -0.852 -2.157 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.383 1.337 -2.122 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -11.697 0.784 0.829 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.676 2.434 0.238 1.00 0.63 H new ATOM 0 HG LEU A 34 -13.954 1.732 0.498 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.822 2.049 -1.794 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -13.491 3.171 -1.426 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -13.194 1.741 -2.443 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.925 -0.163 -0.738 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.306 -0.589 -1.342 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.659 -0.684 0.399 1.00 1.57 H new ATOM 499 N GLY A 35 -8.560 0.967 -1.474 1.00 0.34 N ATOM 500 CA GLY A 35 -7.226 1.503 -1.362 1.00 0.34 C ATOM 501 C GLY A 35 -6.285 0.890 -2.369 1.00 0.28 C ATOM 502 O GLY A 35 -6.645 -0.048 -3.082 1.00 0.33 O ATOM 0 H GLY A 35 -8.622 0.061 -1.938 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.256 2.583 -1.504 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.847 1.325 -0.356 1.00 0.34 H new ATOM 506 N ILE A 36 -5.079 1.414 -2.431 1.00 0.24 N ATOM 507 CA ILE A 36 -4.080 0.892 -3.339 1.00 0.23 C ATOM 508 C ILE A 36 -2.757 0.697 -2.611 1.00 0.22 C ATOM 509 O ILE A 36 -2.234 1.610 -1.976 1.00 0.26 O ATOM 510 CB ILE A 36 -3.903 1.810 -4.572 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.928 1.188 -5.568 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.440 3.200 -4.158 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.810 1.971 -6.856 1.00 0.37 C ATOM 0 H ILE A 36 -4.767 2.202 -1.863 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.424 -0.077 -3.701 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.873 1.913 -5.059 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.944 1.113 -5.105 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.251 0.172 -5.796 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.324 3.824 -5.044 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.180 3.647 -3.494 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.484 3.126 -3.639 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.102 1.475 -7.520 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.785 2.024 -7.340 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.458 2.979 -6.638 1.00 0.37 H new ATOM 525 N CYS A 37 -2.240 -0.510 -2.658 1.00 0.24 N ATOM 526 CA CYS A 37 -0.988 -0.815 -1.996 1.00 0.27 C ATOM 527 C CYS A 37 0.155 -0.679 -3.000 1.00 0.24 C ATOM 528 O CYS A 37 0.399 -1.575 -3.804 1.00 0.33 O ATOM 529 CB CYS A 37 -1.050 -2.221 -1.394 1.00 0.37 C ATOM 530 SG CYS A 37 0.211 -2.538 -0.115 1.00 1.11 S ATOM 0 H CYS A 37 -2.666 -1.297 -3.147 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.811 -0.114 -1.180 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -2.038 -2.376 -0.961 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -0.933 -2.953 -2.193 1.00 0.37 H new ATOM 535 N CYS A 38 0.829 0.464 -2.964 1.00 0.23 N ATOM 536 CA CYS A 38 1.825 0.806 -3.976 1.00 0.25 C ATOM 537 C CYS A 38 3.229 0.398 -3.535 1.00 0.20 C ATOM 538 O CYS A 38 3.596 0.560 -2.369 1.00 0.21 O ATOM 539 CB CYS A 38 1.793 2.311 -4.257 1.00 0.35 C ATOM 540 SG CYS A 38 0.131 2.970 -4.617 1.00 1.14 S ATOM 0 H CYS A 38 0.704 1.174 -2.242 1.00 0.23 H new ATOM 0 HA CYS A 38 1.578 0.258 -4.885 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.202 2.839 -3.395 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.447 2.525 -5.102 1.00 0.35 H new ATOM 545 N TYR A 39 4.017 -0.114 -4.474 1.00 0.21 N ATOM 546 CA TYR A 39 5.378 -0.543 -4.180 1.00 0.21 C ATOM 547 C TYR A 39 6.359 -0.038 -5.243 1.00 0.25 C ATOM 548 O TYR A 39 5.954 0.315 -6.356 1.00 0.29 O ATOM 549 CB TYR A 39 5.452 -2.070 -4.051 1.00 0.24 C ATOM 550 CG TYR A 39 4.837 -2.844 -5.197 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.494 -2.936 -6.415 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.597 -3.463 -5.073 1.00 0.33 C ATOM 553 CE1 TYR A 39 4.937 -3.623 -7.474 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.033 -4.149 -6.132 1.00 0.41 C ATOM 555 CZ TYR A 39 3.706 -4.306 -7.276 1.00 0.46 C ATOM 556 OH TYR A 39 3.153 -4.907 -8.390 1.00 0.57 O ATOM 0 H TYR A 39 3.736 -0.242 -5.446 1.00 0.21 H new ATOM 0 HA TYR A 39 5.667 -0.106 -3.224 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.498 -2.360 -3.958 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.956 -2.365 -3.127 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.457 -2.462 -6.536 1.00 0.36 H new ATOM 0 HD2 TYR A 39 3.067 -3.406 -4.134 1.00 0.33 H new ATOM 0 HE1 TYR A 39 5.427 -3.642 -8.436 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.040 -4.562 -6.034 1.00 0.41 H new ATOM 0 HH TYR A 39 2.313 -5.346 -8.142 1.00 0.57 H new ATOM 566 N PRO A 40 7.666 0.021 -4.920 1.00 0.28 N ATOM 567 CA PRO A 40 8.211 -0.353 -3.597 1.00 0.27 C ATOM 568 C PRO A 40 7.691 0.543 -2.477 1.00 0.31 C ATOM 569 O PRO A 40 7.292 1.681 -2.719 1.00 0.48 O ATOM 570 CB PRO A 40 9.722 -0.158 -3.755 1.00 0.45 C ATOM 571 CG PRO A 40 9.960 -0.155 -5.224 1.00 0.46 C ATOM 572 CD PRO A 40 8.731 0.455 -5.833 1.00 0.36 C ATOM 0 HA PRO A 40 7.921 -1.367 -3.321 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.049 0.777 -3.301 1.00 0.45 H new ATOM 0 HB3 PRO A 40 10.276 -0.960 -3.267 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.850 0.423 -5.475 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.121 -1.167 -5.597 1.00 0.46 H new ATOM 0 HD2 PRO A 40 8.802 1.541 -5.885 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.563 0.098 -6.849 1.00 0.36 H new ATOM 580 N VAL A 41 7.679 0.012 -1.259 1.00 0.32 N ATOM 581 CA VAL A 41 7.176 0.742 -0.106 1.00 0.50 C ATOM 582 C VAL A 41 8.027 1.978 0.202 1.00 0.62 C ATOM 583 O VAL A 41 9.102 1.888 0.805 1.00 0.74 O ATOM 584 CB VAL A 41 7.067 -0.169 1.146 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.392 -0.845 1.464 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.561 0.620 2.345 1.00 1.13 C ATOM 0 H VAL A 41 8.015 -0.927 -1.046 1.00 0.32 H new ATOM 0 HA VAL A 41 6.173 1.082 -0.365 1.00 0.50 H new ATOM 0 HB VAL A 41 6.345 -0.953 0.920 1.00 0.68 H new ATOM 0 HG11 VAL A 41 8.277 -1.474 2.346 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.699 -1.459 0.618 1.00 1.31 H new ATOM 0 HG13 VAL A 41 9.151 -0.086 1.656 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.492 -0.038 3.211 1.00 1.13 H new ATOM 0 HG22 VAL A 41 7.252 1.435 2.562 1.00 1.13 H new ATOM 0 HG23 VAL A 41 5.576 1.030 2.122 1.00 1.13 H new