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 Set 1.1: A 17 THR OG1 : rot -117:sc= 1.7 USER MOD Set 1.2: A 19 THR OG1 : rot 6:sc= 0.728 USER MOD Single : A 2 THR OG1 : rot -26:sc= 0.331 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0231 USER MOD Single : A 5 TYR OH : rot 180:sc= -0.0363 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 26:sc= 0.821 USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= -0.0191 (180deg=-0.172) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc=-0.00422 X(o=-0.0042,f=0) USER MOD Single : A 26 TYR OH : rot 165:sc= -0.286 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot -93:sc= 0.888 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 -0.328 -0.963 7.741 1.00 1.13 N ATOM 11 CA THR A 2 -0.832 -0.779 6.390 1.00 0.62 C ATOM 12 C THR A 2 0.272 -1.000 5.357 1.00 0.47 C ATOM 13 O THR A 2 0.679 -0.086 4.644 1.00 0.51 O ATOM 14 CB THR A 2 -1.451 0.621 6.223 1.00 0.67 C ATOM 15 OG1 THR A 2 -0.634 1.605 6.878 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.856 0.658 6.802 1.00 1.00 C ATOM 0 HA THR A 2 -1.610 -1.523 6.221 1.00 0.62 H new ATOM 0 HB THR A 2 -1.503 0.846 5.158 1.00 0.67 H new ATOM 0 HG1 THR A 2 -0.126 1.180 7.600 1.00 1.13 H new ATOM 0 HG21 THR A 2 -3.276 1.656 6.674 1.00 1.00 H new ATOM 0 HG22 THR A 2 -3.482 -0.068 6.284 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.819 0.413 7.864 1.00 1.00 H new ATOM 24 N THR A 3 0.751 -2.231 5.292 1.00 0.58 N ATOM 25 CA THR A 3 1.833 -2.600 4.395 1.00 0.55 C ATOM 26 C THR A 3 1.627 -4.037 3.915 1.00 0.43 C ATOM 27 O THR A 3 1.264 -4.909 4.704 1.00 0.53 O ATOM 28 CB THR A 3 3.192 -2.466 5.116 1.00 0.70 C ATOM 29 OG1 THR A 3 3.303 -1.154 5.696 1.00 1.12 O ATOM 30 CG2 THR A 3 4.352 -2.694 4.159 1.00 0.98 C ATOM 0 H THR A 3 0.401 -3.003 5.860 1.00 0.58 H new ATOM 0 HA THR A 3 1.832 -1.931 3.535 1.00 0.55 H new ATOM 0 HB THR A 3 3.237 -3.226 5.896 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.165 -1.071 6.154 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.294 -2.593 4.698 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.283 -3.696 3.735 1.00 0.98 H new ATOM 0 HG23 THR A 3 4.312 -1.957 3.357 1.00 0.98 H new ATOM 38 N CYS A 4 1.829 -4.278 2.627 1.00 0.39 N ATOM 39 CA CYS A 4 1.594 -5.600 2.067 1.00 0.45 C ATOM 40 C CYS A 4 2.799 -6.066 1.263 1.00 0.38 C ATOM 41 O CYS A 4 3.651 -5.266 0.875 1.00 0.51 O ATOM 42 CB CYS A 4 0.347 -5.590 1.174 1.00 0.73 C ATOM 43 SG CYS A 4 0.625 -4.948 -0.515 1.00 1.01 S ATOM 0 H CYS A 4 2.152 -3.581 1.956 1.00 0.39 H new ATOM 0 HA CYS A 4 1.434 -6.293 2.893 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.041 -6.606 1.103 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.423 -4.988 1.655 1.00 0.73 H new ATOM 48 N TYR A 5 2.873 -7.364 1.025 1.00 0.47 N ATOM 49 CA TYR A 5 3.903 -7.930 0.176 1.00 0.50 C ATOM 50 C TYR A 5 3.275 -8.463 -1.101 1.00 0.61 C ATOM 51 O TYR A 5 2.814 -9.604 -1.143 1.00 0.85 O ATOM 52 CB TYR A 5 4.650 -9.058 0.891 1.00 0.58 C ATOM 53 CG TYR A 5 5.591 -8.592 1.977 1.00 0.56 C ATOM 54 CD1 TYR A 5 5.107 -8.272 3.238 1.00 0.63 C ATOM 55 CD2 TYR A 5 6.955 -8.461 1.743 1.00 0.59 C ATOM 56 CE1 TYR A 5 5.953 -7.834 4.236 1.00 0.69 C ATOM 57 CE2 TYR A 5 7.807 -8.021 2.736 1.00 0.66 C ATOM 58 CZ TYR A 5 7.340 -7.761 3.968 1.00 0.70 C ATOM 59 OH TYR A 5 8.148 -7.269 4.971 1.00 0.81 O ATOM 0 H TYR A 5 2.225 -8.050 1.412 1.00 0.47 H new ATOM 0 HA TYR A 5 4.619 -7.144 -0.063 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.921 -9.741 1.327 1.00 0.58 H new ATOM 0 HB3 TYR A 5 5.218 -9.626 0.154 1.00 0.58 H new ATOM 0 HD1 TYR A 5 4.051 -8.367 3.441 1.00 0.63 H new ATOM 0 HD2 TYR A 5 7.354 -8.707 0.770 1.00 0.59 H new ATOM 0 HE1 TYR A 5 5.564 -7.552 5.203 1.00 0.69 H new ATOM 0 HE2 TYR A 5 8.857 -7.885 2.521 1.00 0.66 H new ATOM 0 HH TYR A 5 9.080 -7.268 4.669 1.00 0.81 H new ATOM 69 N CYS A 6 3.248 -7.639 -2.136 1.00 0.51 N ATOM 70 CA CYS A 6 2.661 -8.042 -3.401 1.00 0.62 C ATOM 71 C CYS A 6 3.675 -8.881 -4.163 1.00 0.70 C ATOM 72 O CYS A 6 4.692 -8.363 -4.637 1.00 0.69 O ATOM 73 CB CYS A 6 2.233 -6.822 -4.227 1.00 0.61 C ATOM 74 SG CYS A 6 1.042 -7.203 -5.558 1.00 1.20 S ATOM 0 H CYS A 6 3.624 -6.691 -2.124 1.00 0.51 H new ATOM 0 HA CYS A 6 1.764 -8.632 -3.211 1.00 0.62 H new ATOM 0 HB2 CYS A 6 1.791 -6.082 -3.560 1.00 0.61 H new ATOM 0 HB3 CYS A 6 3.120 -6.366 -4.667 1.00 0.61 H new ATOM 79 N GLY A 7 3.415 -10.180 -4.239 1.00 0.85 N ATOM 80 CA GLY A 7 4.356 -11.095 -4.845 1.00 0.97 C ATOM 81 C GLY A 7 5.604 -11.242 -4.004 1.00 0.93 C ATOM 82 O GLY A 7 5.607 -11.950 -2.998 1.00 1.01 O ATOM 0 H GLY A 7 2.562 -10.616 -3.888 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.886 -12.070 -4.974 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.625 -10.737 -5.839 1.00 0.97 H new ATOM 86 N LYS A 8 6.656 -10.555 -4.408 1.00 0.91 N ATOM 87 CA LYS A 8 7.896 -10.539 -3.656 1.00 0.94 C ATOM 88 C LYS A 8 8.363 -9.109 -3.447 1.00 0.79 C ATOM 89 O LYS A 8 9.547 -8.851 -3.244 1.00 0.86 O ATOM 90 CB LYS A 8 8.972 -11.354 -4.383 1.00 1.16 C ATOM 91 CG LYS A 8 9.174 -10.940 -5.833 1.00 1.65 C ATOM 92 CD LYS A 8 10.282 -11.744 -6.495 1.00 2.18 C ATOM 93 CE LYS A 8 11.648 -11.362 -5.953 1.00 3.07 C ATOM 94 NZ LYS A 8 12.730 -12.190 -6.550 1.00 3.65 N ATOM 0 H LYS A 8 6.675 -9.996 -5.261 1.00 0.91 H new ATOM 0 HA LYS A 8 7.720 -10.994 -2.681 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.917 -11.250 -3.849 1.00 1.16 H new ATOM 0 HB3 LYS A 8 8.701 -12.409 -4.350 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.244 -11.078 -6.384 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.417 -9.878 -5.879 1.00 1.65 H new ATOM 0 HD2 LYS A 8 10.109 -12.808 -6.331 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.258 -11.580 -7.572 1.00 2.18 H new ATOM 0 HE2 LYS A 8 11.840 -10.309 -6.160 1.00 3.07 H new ATOM 0 HE3 LYS A 8 11.655 -11.480 -4.869 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 13.647 -11.900 -6.155 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 12.561 -13.193 -6.331 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 12.739 -12.058 -7.581 1.00 3.65 H new ATOM 108 N THR A 9 7.426 -8.176 -3.516 1.00 0.66 N ATOM 109 CA THR A 9 7.744 -6.770 -3.339 1.00 0.55 C ATOM 110 C THR A 9 6.902 -6.161 -2.221 1.00 0.42 C ATOM 111 O THR A 9 5.673 -6.286 -2.215 1.00 0.42 O ATOM 112 CB THR A 9 7.507 -5.985 -4.639 1.00 0.55 C ATOM 113 OG1 THR A 9 8.009 -6.738 -5.750 1.00 0.72 O ATOM 114 CG2 THR A 9 8.198 -4.631 -4.593 1.00 0.50 C ATOM 0 H THR A 9 6.440 -8.368 -3.693 1.00 0.66 H new ATOM 0 HA THR A 9 8.798 -6.703 -3.071 1.00 0.55 H new ATOM 0 HB THR A 9 6.435 -5.822 -4.752 1.00 0.55 H new ATOM 0 HG1 THR A 9 7.857 -6.239 -6.579 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.014 -4.097 -5.525 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.805 -4.050 -3.758 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.271 -4.774 -4.463 1.00 0.50 H new ATOM 122 N ILE A 10 7.568 -5.513 -1.277 1.00 0.39 N ATOM 123 CA ILE A 10 6.882 -4.880 -0.162 1.00 0.32 C ATOM 124 C ILE A 10 6.387 -3.487 -0.553 1.00 0.24 C ATOM 125 O ILE A 10 7.154 -2.634 -1.014 1.00 0.31 O ATOM 126 CB ILE A 10 7.785 -4.802 1.097 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.047 -4.105 2.246 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.091 -4.089 0.785 1.00 0.56 C ATOM 129 CD1 ILE A 10 7.848 -4.016 3.527 1.00 1.06 C ATOM 0 H ILE A 10 8.583 -5.412 -1.261 1.00 0.39 H new ATOM 0 HA ILE A 10 6.021 -5.500 0.087 1.00 0.32 H new ATOM 0 HB ILE A 10 8.023 -5.819 1.408 1.00 0.46 H new ATOM 0 HG12 ILE A 10 6.772 -3.098 1.930 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.119 -4.641 2.446 1.00 0.64 H new ATOM 0 HG21 ILE A 10 9.706 -4.047 1.684 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.624 -4.632 0.005 1.00 0.56 H new ATOM 0 HG23 ILE A 10 8.880 -3.076 0.443 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.258 -3.510 4.291 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.100 -5.020 3.869 1.00 1.06 H new ATOM 0 HD13 ILE A 10 8.764 -3.454 3.345 1.00 1.06 H new ATOM 141 N GLY A 11 5.094 -3.277 -0.388 1.00 0.22 N ATOM 142 CA GLY A 11 4.498 -2.010 -0.729 1.00 0.32 C ATOM 143 C GLY A 11 3.633 -1.478 0.386 1.00 0.28 C ATOM 144 O GLY A 11 3.217 -2.228 1.268 1.00 0.36 O ATOM 0 H GLY A 11 4.442 -3.970 -0.020 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.283 -1.289 -0.955 1.00 0.32 H new ATOM 0 HA3 GLY A 11 3.898 -2.122 -1.632 1.00 0.32 H new ATOM 148 N ILE A 12 3.356 -0.190 0.351 1.00 0.25 N ATOM 149 CA ILE A 12 2.571 0.445 1.389 1.00 0.25 C ATOM 150 C ILE A 12 1.113 0.533 0.951 1.00 0.22 C ATOM 151 O ILE A 12 0.806 0.926 -0.180 1.00 0.22 O ATOM 152 CB ILE A 12 3.158 1.839 1.749 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.419 2.494 2.932 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.161 2.754 0.534 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.190 3.296 2.550 1.00 0.29 C ATOM 0 H ILE A 12 3.665 0.440 -0.389 1.00 0.25 H new ATOM 0 HA ILE A 12 2.614 -0.160 2.295 1.00 0.25 H new ATOM 0 HB ILE A 12 4.189 1.682 2.066 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.123 1.714 3.633 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.114 3.149 3.458 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.576 3.724 0.810 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.769 2.310 -0.254 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.140 2.885 0.175 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.738 3.718 3.447 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.477 4.102 1.875 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.471 2.645 2.053 1.00 0.29 H new ATOM 167 N TYR A 13 0.220 0.130 1.841 1.00 0.24 N ATOM 168 CA TYR A 13 -1.200 0.097 1.546 1.00 0.23 C ATOM 169 C TYR A 13 -1.851 1.440 1.837 1.00 0.21 C ATOM 170 O TYR A 13 -2.041 1.819 2.997 1.00 0.26 O ATOM 171 CB TYR A 13 -1.878 -1.027 2.341 1.00 0.28 C ATOM 172 CG TYR A 13 -3.391 -0.929 2.395 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.132 -0.804 1.228 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.075 -0.971 3.605 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.510 -0.723 1.262 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.454 -0.895 3.647 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.162 -0.732 2.516 1.00 0.64 C ATOM 178 OH TYR A 13 -7.538 -0.697 2.503 1.00 0.80 O ATOM 0 H TYR A 13 0.459 -0.181 2.782 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.327 -0.105 0.482 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.603 -1.985 1.900 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.489 -1.022 3.359 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.622 -0.769 0.277 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.520 -1.065 4.527 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -6.079 -0.654 0.347 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -5.967 -0.967 4.595 1.00 0.61 H new ATOM 0 HH TYR A 13 -7.867 -1.074 1.660 1.00 0.80 H new ATOM 188 N TRP A 14 -2.181 2.155 0.777 1.00 0.20 N ATOM 189 CA TRP A 14 -2.875 3.424 0.891 1.00 0.20 C ATOM 190 C TRP A 14 -4.377 3.192 1.001 1.00 0.21 C ATOM 191 O TRP A 14 -5.021 2.793 0.029 1.00 0.27 O ATOM 192 CB TRP A 14 -2.588 4.312 -0.322 1.00 0.23 C ATOM 193 CG TRP A 14 -1.148 4.690 -0.477 1.00 0.23 C ATOM 194 CD1 TRP A 14 -0.182 3.996 -1.150 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.510 5.859 0.047 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.015 4.664 -1.077 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.840 5.807 -0.344 1.00 0.31 C ATOM 198 CE3 TRP A 14 -0.949 6.944 0.811 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.753 6.799 0.000 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.038 7.927 1.153 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.299 7.846 0.748 1.00 0.47 C ATOM 0 H TRP A 14 -1.977 1.874 -0.182 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.515 3.926 1.789 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.915 3.794 -1.223 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.184 5.221 -0.242 1.00 0.23 H new ATOM 0 HD1 TRP A 14 -0.338 3.059 -1.664 1.00 0.28 H new ATOM 0 HE1 TRP A 14 1.892 4.359 -1.500 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -1.979 7.013 1.128 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.785 6.742 -0.314 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.364 8.771 1.742 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.986 8.629 1.034 1.00 0.47 H new ATOM 212 N PHE A 15 -4.921 3.407 2.187 1.00 0.32 N ATOM 213 CA PHE A 15 -6.359 3.334 2.386 1.00 0.38 C ATOM 214 C PHE A 15 -6.973 4.707 2.159 1.00 0.41 C ATOM 215 O PHE A 15 -6.632 5.674 2.844 1.00 0.57 O ATOM 216 CB PHE A 15 -6.688 2.824 3.794 1.00 0.46 C ATOM 217 CG PHE A 15 -8.160 2.829 4.122 1.00 0.55 C ATOM 218 CD1 PHE A 15 -9.014 1.881 3.578 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.689 3.785 4.977 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.363 1.887 3.883 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.036 3.794 5.282 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.874 2.846 4.733 1.00 0.75 C ATOM 0 H PHE A 15 -4.389 3.634 3.027 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.780 2.630 1.668 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.307 1.808 3.899 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.162 3.439 4.524 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.621 1.130 2.909 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.039 4.532 5.409 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -11.016 1.141 3.456 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.433 4.543 5.951 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.928 2.854 4.968 1.00 0.75 H new ATOM 232 N GLY A 16 -7.863 4.796 1.186 1.00 0.50 N ATOM 233 CA GLY A 16 -8.471 6.066 0.859 1.00 0.60 C ATOM 234 C GLY A 16 -8.150 6.497 -0.557 1.00 0.65 C ATOM 235 O GLY A 16 -9.052 6.675 -1.380 1.00 1.07 O ATOM 0 H GLY A 16 -8.176 4.010 0.616 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.552 5.993 0.980 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -8.122 6.826 1.558 1.00 0.60 H new ATOM 239 N THR A 17 -6.868 6.672 -0.844 1.00 0.46 N ATOM 240 CA THR A 17 -6.442 7.007 -2.192 1.00 0.47 C ATOM 241 C THR A 17 -6.122 5.743 -2.973 1.00 0.50 C ATOM 242 O THR A 17 -5.464 4.834 -2.469 1.00 0.57 O ATOM 243 CB THR A 17 -5.215 7.958 -2.222 1.00 0.48 C ATOM 244 OG1 THR A 17 -4.752 8.119 -3.573 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.067 7.443 -1.360 1.00 0.47 C ATOM 0 H THR A 17 -6.111 6.588 -0.166 1.00 0.46 H new ATOM 0 HA THR A 17 -7.274 7.536 -2.656 1.00 0.47 H new ATOM 0 HB THR A 17 -5.540 8.916 -1.816 1.00 0.48 H new ATOM 0 HG1 THR A 17 -3.838 7.773 -3.649 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.231 8.141 -1.412 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.400 7.353 -0.326 1.00 0.47 H new ATOM 0 HG23 THR A 17 -3.748 6.467 -1.725 1.00 0.47 H new ATOM 253 N LYS A 18 -6.613 5.680 -4.197 1.00 0.58 N ATOM 254 CA LYS A 18 -6.265 4.593 -5.090 1.00 0.69 C ATOM 255 C LYS A 18 -5.352 5.113 -6.189 1.00 0.64 C ATOM 256 O LYS A 18 -5.261 4.543 -7.277 1.00 0.71 O ATOM 257 CB LYS A 18 -7.522 3.928 -5.659 1.00 0.91 C ATOM 258 CG LYS A 18 -8.534 4.898 -6.247 1.00 1.70 C ATOM 259 CD LYS A 18 -9.792 4.168 -6.694 1.00 2.32 C ATOM 260 CE LYS A 18 -10.848 5.133 -7.205 1.00 3.29 C ATOM 261 NZ LYS A 18 -10.363 5.932 -8.359 1.00 3.98 N ATOM 0 H LYS A 18 -7.253 6.368 -4.594 1.00 0.58 H new ATOM 0 HA LYS A 18 -5.728 3.826 -4.532 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -7.225 3.219 -6.432 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -8.004 3.354 -4.868 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -8.792 5.654 -5.505 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -8.092 5.421 -7.095 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -9.540 3.455 -7.479 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -10.196 3.594 -5.860 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -11.737 4.575 -7.499 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -11.145 5.804 -6.399 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -11.159 6.450 -8.782 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -9.643 6.608 -8.035 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -9.947 5.297 -9.070 1.00 3.98 H new ATOM 275 N THR A 19 -4.679 6.213 -5.881 1.00 0.62 N ATOM 276 CA THR A 19 -3.688 6.789 -6.772 1.00 0.69 C ATOM 277 C THR A 19 -2.353 6.923 -6.047 1.00 0.60 C ATOM 278 O THR A 19 -2.299 7.442 -4.928 1.00 0.89 O ATOM 279 CB THR A 19 -4.134 8.169 -7.307 1.00 0.84 C ATOM 280 OG1 THR A 19 -4.590 9.007 -6.236 1.00 1.60 O ATOM 281 CG2 THR A 19 -5.239 8.017 -8.340 1.00 1.50 C ATOM 0 H THR A 19 -4.806 6.728 -5.009 1.00 0.62 H new ATOM 0 HA THR A 19 -3.578 6.119 -7.625 1.00 0.69 H new ATOM 0 HB THR A 19 -3.270 8.636 -7.779 1.00 0.84 H new ATOM 0 HG1 THR A 19 -4.436 8.556 -5.380 1.00 1.60 H new ATOM 0 HG21 THR A 19 -5.537 9.001 -8.702 1.00 1.50 H new ATOM 0 HG22 THR A 19 -4.876 7.417 -9.175 1.00 1.50 H new ATOM 0 HG23 THR A 19 -6.097 7.523 -7.885 1.00 1.50 H new ATOM 289 N CYS A 20 -1.289 6.444 -6.672 1.00 0.60 N ATOM 290 CA CYS A 20 0.030 6.466 -6.061 1.00 0.62 C ATOM 291 C CYS A 20 0.657 7.851 -6.162 1.00 0.52 C ATOM 292 O CYS A 20 0.759 8.417 -7.253 1.00 0.65 O ATOM 293 CB CYS A 20 0.945 5.429 -6.718 1.00 0.87 C ATOM 294 SG CYS A 20 0.368 3.709 -6.547 1.00 0.91 S ATOM 0 H CYS A 20 -1.314 6.034 -7.606 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.087 6.217 -5.006 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.040 5.665 -7.778 1.00 0.87 H new ATOM 0 HB3 CYS A 20 1.941 5.511 -6.282 1.00 0.87 H new ATOM 299 N PRO A 21 1.069 8.417 -5.017 1.00 0.45 N ATOM 300 CA PRO A 21 1.742 9.715 -4.970 1.00 0.56 C ATOM 301 C PRO A 21 3.110 9.655 -5.648 1.00 0.71 C ATOM 302 O PRO A 21 4.039 9.011 -5.146 1.00 0.82 O ATOM 303 CB PRO A 21 1.884 10.008 -3.466 1.00 0.62 C ATOM 304 CG PRO A 21 0.966 9.044 -2.785 1.00 0.51 C ATOM 305 CD PRO A 21 0.905 7.839 -3.674 1.00 0.49 C ATOM 0 HA PRO A 21 1.187 10.490 -5.498 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.913 9.871 -3.135 1.00 0.62 H new ATOM 0 HB3 PRO A 21 1.610 11.038 -3.239 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.340 8.781 -1.795 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.024 9.478 -2.647 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.695 7.125 -3.442 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.043 7.310 -3.574 1.00 0.49 H new ATOM 313 N SER A 22 3.223 10.315 -6.794 1.00 0.99 N ATOM 314 CA SER A 22 4.436 10.269 -7.604 1.00 1.26 C ATOM 315 C SER A 22 5.508 11.212 -7.042 1.00 1.32 C ATOM 316 O SER A 22 5.877 12.212 -7.669 1.00 1.83 O ATOM 317 CB SER A 22 4.103 10.632 -9.059 1.00 1.68 C ATOM 318 OG SER A 22 5.132 10.227 -9.950 1.00 2.07 O ATOM 0 H SER A 22 2.481 10.894 -7.187 1.00 0.99 H new ATOM 0 HA SER A 22 4.837 9.256 -7.574 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.165 10.158 -9.347 1.00 1.68 H new ATOM 0 HB3 SER A 22 3.954 11.709 -9.140 1.00 1.68 H new ATOM 0 HG SER A 22 4.886 10.472 -10.866 1.00 2.07 H new ATOM 324 N ASN A 23 5.995 10.887 -5.851 1.00 1.04 N ATOM 325 CA ASN A 23 7.039 11.668 -5.194 1.00 1.20 C ATOM 326 C ASN A 23 7.773 10.814 -4.167 1.00 1.07 C ATOM 327 O ASN A 23 8.379 11.330 -3.225 1.00 1.27 O ATOM 328 CB ASN A 23 6.439 12.907 -4.515 1.00 1.39 C ATOM 329 CG ASN A 23 5.408 12.568 -3.450 1.00 1.32 C ATOM 330 OD1 ASN A 23 4.220 12.434 -3.742 1.00 1.83 O ATOM 331 ND2 ASN A 23 5.849 12.441 -2.208 1.00 1.61 N ATOM 0 H ASN A 23 5.680 10.079 -5.314 1.00 1.04 H new ATOM 0 HA ASN A 23 7.750 11.996 -5.952 1.00 1.20 H new ATOM 0 HB2 ASN A 23 7.241 13.489 -4.062 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.975 13.539 -5.272 1.00 1.39 H new ATOM 0 HD21 ASN A 23 5.196 12.225 -1.455 1.00 1.61 H new ATOM 0 HD22 ASN A 23 6.841 12.559 -2.005 1.00 1.61 H new ATOM 338 N ARG A 24 7.730 9.505 -4.362 1.00 0.95 N ATOM 339 CA ARG A 24 8.299 8.571 -3.399 1.00 1.02 C ATOM 340 C ARG A 24 9.213 7.557 -4.076 1.00 1.13 C ATOM 341 O ARG A 24 10.350 7.352 -3.657 1.00 1.71 O ATOM 342 CB ARG A 24 7.180 7.841 -2.642 1.00 1.06 C ATOM 343 CG ARG A 24 6.539 8.660 -1.522 1.00 1.42 C ATOM 344 CD ARG A 24 7.348 8.583 -0.233 1.00 1.41 C ATOM 345 NE ARG A 24 8.717 9.066 -0.404 1.00 2.03 N ATOM 346 CZ ARG A 24 9.784 8.267 -0.450 1.00 2.71 C ATOM 347 NH1 ARG A 24 9.651 6.962 -0.238 1.00 3.19 N ATOM 348 NH2 ARG A 24 10.985 8.777 -0.693 1.00 3.39 N ATOM 0 H ARG A 24 7.307 9.064 -5.179 1.00 0.95 H new ATOM 0 HA ARG A 24 8.898 9.147 -2.693 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.406 7.551 -3.353 1.00 1.06 H new ATOM 0 HB3 ARG A 24 7.584 6.922 -2.218 1.00 1.06 H new ATOM 0 HG2 ARG A 24 6.453 9.700 -1.836 1.00 1.42 H new ATOM 0 HG3 ARG A 24 5.528 8.297 -1.339 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.852 9.171 0.539 1.00 1.41 H new ATOM 0 HD3 ARG A 24 7.371 7.551 0.117 1.00 1.41 H new ATOM 0 HE ARG A 24 8.865 10.071 -0.493 1.00 2.03 H new ATOM 0 HH11 ARG A 24 8.731 6.569 -0.039 1.00 3.19 H new ATOM 0 HH12 ARG A 24 10.469 6.354 -0.274 1.00 3.19 H new ATOM 0 HH21 ARG A 24 11.092 9.780 -0.845 1.00 3.39 H new ATOM 0 HH22 ARG A 24 11.801 8.166 -0.728 1.00 3.39 H new ATOM 362 N GLY A 25 8.718 6.939 -5.135 1.00 0.93 N ATOM 363 CA GLY A 25 9.475 5.910 -5.820 1.00 1.10 C ATOM 364 C GLY A 25 8.617 4.710 -6.165 1.00 0.81 C ATOM 365 O GLY A 25 9.123 3.669 -6.590 1.00 0.78 O ATOM 0 H GLY A 25 7.800 7.132 -5.536 1.00 0.93 H new ATOM 0 HA2 GLY A 25 9.905 6.323 -6.733 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.307 5.592 -5.191 1.00 1.10 H new ATOM 369 N TYR A 26 7.311 4.860 -5.989 1.00 0.71 N ATOM 370 CA TYR A 26 6.376 3.786 -6.277 1.00 0.50 C ATOM 371 C TYR A 26 6.302 3.552 -7.778 1.00 0.49 C ATOM 372 O TYR A 26 5.968 4.459 -8.543 1.00 0.71 O ATOM 373 CB TYR A 26 4.992 4.120 -5.724 1.00 0.51 C ATOM 374 CG TYR A 26 4.991 4.443 -4.247 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.608 3.602 -3.331 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.379 5.593 -3.773 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.618 3.900 -1.985 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.381 5.897 -2.428 1.00 2.02 C ATOM 379 CZ TYR A 26 5.002 5.050 -1.538 1.00 2.61 C ATOM 380 OH TYR A 26 5.014 5.355 -0.198 1.00 3.45 O ATOM 0 H TYR A 26 6.877 5.717 -5.647 1.00 0.71 H new ATOM 0 HA TYR A 26 6.729 2.875 -5.794 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.586 4.969 -6.273 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.325 3.277 -5.903 1.00 0.51 H new ATOM 0 HD1 TYR A 26 6.088 2.699 -3.679 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.893 6.261 -4.468 1.00 1.20 H new ATOM 0 HE1 TYR A 26 6.105 3.237 -1.285 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.898 6.796 -2.074 1.00 2.02 H new ATOM 0 HH TYR A 26 4.758 6.293 -0.074 1.00 3.45 H new ATOM 390 N THR A 27 6.625 2.342 -8.197 1.00 0.41 N ATOM 391 CA THR A 27 6.709 2.028 -9.612 1.00 0.53 C ATOM 392 C THR A 27 5.652 0.995 -10.005 1.00 0.45 C ATOM 393 O THR A 27 5.230 0.924 -11.161 1.00 0.67 O ATOM 394 CB THR A 27 8.116 1.508 -9.958 1.00 0.66 C ATOM 395 OG1 THR A 27 9.104 2.344 -9.334 1.00 1.18 O ATOM 396 CG2 THR A 27 8.343 1.498 -11.462 1.00 1.33 C ATOM 0 H THR A 27 6.834 1.560 -7.577 1.00 0.41 H new ATOM 0 HA THR A 27 6.520 2.941 -10.177 1.00 0.53 H new ATOM 0 HB THR A 27 8.202 0.486 -9.589 1.00 0.66 H new ATOM 0 HG1 THR A 27 9.999 2.012 -9.553 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.345 1.126 -11.676 1.00 1.33 H new ATOM 0 HG22 THR A 27 7.606 0.850 -11.937 1.00 1.33 H new ATOM 0 HG23 THR A 27 8.241 2.511 -11.852 1.00 1.33 H new ATOM 404 N GLY A 28 5.211 0.214 -9.029 1.00 0.29 N ATOM 405 CA GLY A 28 4.195 -0.785 -9.276 1.00 0.31 C ATOM 406 C GLY A 28 3.086 -0.691 -8.255 1.00 0.29 C ATOM 407 O GLY A 28 3.288 -0.152 -7.166 1.00 0.35 O ATOM 0 H GLY A 28 5.542 0.256 -8.065 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.785 -0.652 -10.277 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.641 -1.779 -9.243 1.00 0.31 H new ATOM 411 N SER A 29 1.921 -1.208 -8.580 1.00 0.31 N ATOM 412 CA SER A 29 0.781 -1.076 -7.694 1.00 0.34 C ATOM 413 C SER A 29 0.072 -2.402 -7.489 1.00 0.37 C ATOM 414 O SER A 29 -0.085 -3.191 -8.419 1.00 0.52 O ATOM 415 CB SER A 29 -0.191 -0.045 -8.261 1.00 0.43 C ATOM 416 OG SER A 29 0.482 1.155 -8.610 1.00 0.96 O ATOM 0 H SER A 29 1.737 -1.720 -9.443 1.00 0.31 H new ATOM 0 HA SER A 29 1.146 -0.744 -6.722 1.00 0.34 H new ATOM 0 HB2 SER A 29 -0.689 -0.455 -9.140 1.00 0.43 H new ATOM 0 HB3 SER A 29 -0.967 0.170 -7.526 1.00 0.43 H new ATOM 0 HG SER A 29 0.451 1.779 -7.855 1.00 0.96 H new ATOM 422 N CYS A 30 -0.336 -2.647 -6.257 1.00 0.34 N ATOM 423 CA CYS A 30 -1.125 -3.817 -5.922 1.00 0.40 C ATOM 424 C CYS A 30 -2.497 -3.352 -5.436 1.00 0.37 C ATOM 425 O CYS A 30 -2.652 -2.977 -4.270 1.00 0.43 O ATOM 426 CB CYS A 30 -0.409 -4.635 -4.836 1.00 0.55 C ATOM 427 SG CYS A 30 -0.722 -6.429 -4.896 1.00 1.01 S ATOM 0 H CYS A 30 -0.130 -2.041 -5.462 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.249 -4.455 -6.797 1.00 0.40 H new ATOM 0 HB2 CYS A 30 0.664 -4.465 -4.922 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -0.714 -4.260 -3.859 1.00 0.55 H new ATOM 432 N GLY A 31 -3.469 -3.320 -6.349 1.00 0.39 N ATOM 433 CA GLY A 31 -4.810 -2.856 -6.015 1.00 0.40 C ATOM 434 C GLY A 31 -5.382 -3.571 -4.810 1.00 0.40 C ATOM 435 O GLY A 31 -5.346 -4.800 -4.739 1.00 0.49 O ATOM 0 H GLY A 31 -3.351 -3.609 -7.320 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -4.783 -1.784 -5.819 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -5.468 -3.007 -6.871 1.00 0.40 H new ATOM 439 N TYR A 32 -5.915 -2.815 -3.858 1.00 0.38 N ATOM 440 CA TYR A 32 -6.353 -3.401 -2.605 1.00 0.42 C ATOM 441 C TYR A 32 -7.751 -2.915 -2.231 1.00 0.42 C ATOM 442 O TYR A 32 -8.285 -1.986 -2.843 1.00 0.41 O ATOM 443 CB TYR A 32 -5.352 -3.057 -1.499 1.00 0.47 C ATOM 444 CG TYR A 32 -5.061 -4.211 -0.567 1.00 0.63 C ATOM 445 CD1 TYR A 32 -4.236 -5.253 -0.969 1.00 1.00 C ATOM 446 CD2 TYR A 32 -5.603 -4.260 0.710 1.00 0.97 C ATOM 447 CE1 TYR A 32 -3.960 -6.311 -0.126 1.00 1.29 C ATOM 448 CE2 TYR A 32 -5.331 -5.315 1.561 1.00 1.30 C ATOM 449 CZ TYR A 32 -4.509 -6.340 1.136 1.00 1.34 C ATOM 450 OH TYR A 32 -4.231 -7.395 1.980 1.00 1.75 O ATOM 0 H TYR A 32 -6.052 -1.807 -3.931 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.399 -4.484 -2.724 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.419 -2.725 -1.955 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.739 -2.220 -0.918 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.803 -5.236 -1.958 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -6.248 -3.461 1.044 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -3.316 -7.113 -0.455 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -5.759 -5.337 2.552 1.00 1.30 H new ATOM 0 HH TYR A 32 -4.695 -7.263 2.833 1.00 1.75 H new ATOM 460 N PHE A 33 -8.335 -3.556 -1.228 1.00 0.48 N ATOM 461 CA PHE A 33 -9.682 -3.234 -0.776 1.00 0.54 C ATOM 462 C PHE A 33 -9.775 -1.785 -0.317 1.00 0.56 C ATOM 463 O PHE A 33 -9.168 -1.409 0.685 1.00 1.24 O ATOM 464 CB PHE A 33 -10.082 -4.162 0.370 1.00 0.64 C ATOM 465 CG PHE A 33 -10.017 -5.620 0.018 1.00 1.00 C ATOM 466 CD1 PHE A 33 -11.073 -6.238 -0.634 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.901 -6.375 0.337 1.00 1.38 C ATOM 468 CE1 PHE A 33 -11.017 -7.578 -0.961 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.840 -7.716 0.013 1.00 1.86 C ATOM 470 CZ PHE A 33 -9.890 -8.318 -0.635 1.00 1.96 C ATOM 0 H PHE A 33 -7.891 -4.311 -0.706 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.363 -3.373 -1.615 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -9.429 -3.974 1.222 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -11.097 -3.919 0.685 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.951 -5.663 -0.889 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -8.069 -5.910 0.845 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -11.847 -8.048 -1.468 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.964 -8.293 0.270 1.00 1.86 H new ATOM 0 HZ PHE A 33 -9.839 -9.366 -0.891 1.00 1.96 H new ATOM 480 N LEU A 34 -10.515 -0.982 -1.078 1.00 0.56 N ATOM 481 CA LEU A 34 -10.755 0.425 -0.750 1.00 0.53 C ATOM 482 C LEU A 34 -9.465 1.239 -0.793 1.00 0.43 C ATOM 483 O LEU A 34 -9.359 2.285 -0.146 1.00 0.49 O ATOM 484 CB LEU A 34 -11.414 0.566 0.630 1.00 0.63 C ATOM 485 CG LEU A 34 -12.795 -0.076 0.769 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.304 0.074 2.195 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.775 0.546 -0.215 1.00 1.57 C ATOM 0 H LEU A 34 -10.966 -1.287 -1.940 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.434 0.818 -1.507 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -10.752 0.127 1.376 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.500 1.627 0.865 1.00 0.63 H new ATOM 0 HG LEU A 34 -12.708 -1.138 0.540 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.288 -0.387 2.281 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.613 -0.415 2.881 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -13.376 1.132 2.446 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.752 0.076 -0.101 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -13.861 1.614 -0.017 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -13.415 0.393 -1.233 1.00 1.57 H new ATOM 499 N GLY A 35 -8.485 0.769 -1.556 1.00 0.34 N ATOM 500 CA GLY A 35 -7.243 1.500 -1.657 1.00 0.34 C ATOM 501 C GLY A 35 -6.258 0.858 -2.603 1.00 0.28 C ATOM 502 O GLY A 35 -6.631 0.058 -3.464 1.00 0.33 O ATOM 0 H GLY A 35 -8.529 -0.094 -2.099 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.452 2.516 -1.992 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.791 1.577 -0.668 1.00 0.34 H new ATOM 506 N ILE A 36 -4.996 1.201 -2.448 1.00 0.24 N ATOM 507 CA ILE A 36 -3.964 0.687 -3.326 1.00 0.23 C ATOM 508 C ILE A 36 -2.665 0.453 -2.559 1.00 0.22 C ATOM 509 O ILE A 36 -2.161 1.338 -1.870 1.00 0.26 O ATOM 510 CB ILE A 36 -3.733 1.647 -4.522 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.746 1.046 -5.520 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.248 3.011 -4.047 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.584 1.882 -6.770 1.00 0.37 C ATOM 0 H ILE A 36 -4.660 1.834 -1.722 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.300 -0.272 -3.720 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.690 1.785 -5.026 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.775 0.932 -5.038 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.083 0.048 -5.799 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.095 3.663 -4.907 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -3.994 3.452 -3.386 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.308 2.895 -3.507 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -1.870 1.402 -7.439 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.547 1.975 -7.273 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.219 2.873 -6.500 1.00 0.37 H new ATOM 525 N CYS A 37 -2.148 -0.757 -2.646 1.00 0.24 N ATOM 526 CA CYS A 37 -0.887 -1.084 -2.006 1.00 0.27 C ATOM 527 C CYS A 37 0.239 -0.864 -3.004 1.00 0.24 C ATOM 528 O CYS A 37 0.539 -1.732 -3.823 1.00 0.33 O ATOM 529 CB CYS A 37 -0.909 -2.528 -1.501 1.00 0.37 C ATOM 530 SG CYS A 37 0.428 -2.937 -0.334 1.00 1.11 S ATOM 0 H CYS A 37 -2.580 -1.530 -3.153 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.726 -0.438 -1.143 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.867 -2.716 -1.017 1.00 0.37 H new ATOM 0 HB3 CYS A 37 -0.846 -3.200 -2.357 1.00 0.37 H new ATOM 535 N CYS A 38 0.838 0.309 -2.955 1.00 0.23 N ATOM 536 CA CYS A 38 1.789 0.715 -3.976 1.00 0.25 C ATOM 537 C CYS A 38 3.207 0.366 -3.549 1.00 0.20 C ATOM 538 O CYS A 38 3.593 0.582 -2.400 1.00 0.21 O ATOM 539 CB CYS A 38 1.658 2.212 -4.248 1.00 0.35 C ATOM 540 SG CYS A 38 2.025 2.688 -5.968 1.00 1.14 S ATOM 0 H CYS A 38 0.685 0.999 -2.220 1.00 0.23 H new ATOM 0 HA CYS A 38 1.570 0.175 -4.897 1.00 0.25 H new ATOM 0 HB2 CYS A 38 0.644 2.528 -4.003 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.330 2.752 -3.581 1.00 0.35 H new ATOM 545 N TYR A 39 3.982 -0.169 -4.481 1.00 0.21 N ATOM 546 CA TYR A 39 5.318 -0.656 -4.180 1.00 0.21 C ATOM 547 C TYR A 39 6.330 -0.180 -5.225 1.00 0.25 C ATOM 548 O TYR A 39 5.958 0.235 -6.324 1.00 0.29 O ATOM 549 CB TYR A 39 5.311 -2.191 -4.097 1.00 0.24 C ATOM 550 CG TYR A 39 4.757 -2.886 -5.321 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.553 -3.113 -6.438 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.442 -3.329 -5.351 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.052 -3.756 -7.550 1.00 0.45 C ATOM 554 CE2 TYR A 39 2.936 -3.981 -6.460 1.00 0.41 C ATOM 555 CZ TYR A 39 3.745 -4.190 -7.559 1.00 0.46 C ATOM 556 OH TYR A 39 3.251 -4.838 -8.670 1.00 0.57 O ATOM 0 H TYR A 39 3.706 -0.277 -5.457 1.00 0.21 H new ATOM 0 HA TYR A 39 5.621 -0.249 -3.215 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.331 -2.537 -3.929 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.725 -2.492 -3.228 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.580 -2.780 -6.435 1.00 0.36 H new ATOM 0 HD2 TYR A 39 2.805 -3.162 -4.495 1.00 0.33 H new ATOM 0 HE1 TYR A 39 5.683 -3.919 -8.411 1.00 0.45 H new ATOM 0 HE2 TYR A 39 1.912 -4.325 -6.467 1.00 0.41 H new ATOM 0 HH TYR A 39 2.314 -5.081 -8.517 1.00 0.57 H new ATOM 566 N PRO A 40 7.626 -0.212 -4.892 1.00 0.28 N ATOM 567 CA PRO A 40 8.112 -0.604 -3.572 1.00 0.27 C ATOM 568 C PRO A 40 8.044 0.550 -2.587 1.00 0.31 C ATOM 569 O PRO A 40 8.054 1.715 -2.985 1.00 0.48 O ATOM 570 CB PRO A 40 9.577 -1.003 -3.823 1.00 0.45 C ATOM 571 CG PRO A 40 9.828 -0.784 -5.285 1.00 0.46 C ATOM 572 CD PRO A 40 8.739 0.124 -5.777 1.00 0.36 C ATOM 0 HA PRO A 40 7.514 -1.405 -3.136 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.254 -0.400 -3.218 1.00 0.45 H new ATOM 0 HB3 PRO A 40 9.749 -2.044 -3.551 1.00 0.45 H new ATOM 0 HG2 PRO A 40 10.808 -0.336 -5.447 1.00 0.46 H new ATOM 0 HG3 PRO A 40 9.817 -1.730 -5.826 1.00 0.46 H new ATOM 0 HD2 PRO A 40 9.019 1.174 -5.697 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.497 -0.062 -6.823 1.00 0.36 H new ATOM 580 N VAL A 41 7.956 0.224 -1.305 1.00 0.32 N ATOM 581 CA VAL A 41 7.988 1.236 -0.257 1.00 0.50 C ATOM 582 C VAL A 41 9.439 1.710 -0.046 1.00 0.62 C ATOM 583 O VAL A 41 10.023 1.580 1.033 1.00 0.74 O ATOM 584 CB VAL A 41 7.352 0.698 1.057 1.00 0.68 C ATOM 585 CG1 VAL A 41 8.101 -0.518 1.590 1.00 1.31 C ATOM 586 CG2 VAL A 41 7.258 1.794 2.111 1.00 1.13 C ATOM 0 H VAL A 41 7.862 -0.733 -0.965 1.00 0.32 H new ATOM 0 HA VAL A 41 7.390 2.094 -0.564 1.00 0.50 H new ATOM 0 HB VAL A 41 6.339 0.375 0.819 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.626 -0.864 2.508 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.077 -1.315 0.847 1.00 1.31 H new ATOM 0 HG13 VAL A 41 9.136 -0.246 1.797 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.810 1.389 3.018 1.00 1.13 H new ATOM 0 HG22 VAL A 41 8.256 2.169 2.336 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.641 2.609 1.734 1.00 1.13 H new