USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 169:sc= 0 (180deg=-0.102) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -96:sc= 1 USER MOD Single : A 11 TYR OH : rot 178:sc= 0.5 USER MOD Single : A 13 TYR OH : rot 180:sc= -0.537 USER MOD Single : A 22 ASN :FLIP amide:sc= 0 F(o=-0.59,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 103:sc= 0.378 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0751 USER MOD Single : A 46 LYS NZ :NH3+ -129:sc= 0.374 (180deg=-0.311) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -2.219 -10.332 6.292 1.00 0.00 N ATOM 2 CA MET A 1 -2.196 -11.082 5.048 1.00 0.00 C ATOM 3 C MET A 1 -2.990 -10.360 3.958 1.00 0.00 C ATOM 4 O MET A 1 -3.751 -10.986 3.222 1.00 0.00 O ATOM 5 CB MET A 1 -2.792 -12.473 5.278 1.00 0.00 C ATOM 6 CG MET A 1 -2.313 -13.458 4.210 1.00 0.00 C ATOM 7 SD MET A 1 -1.370 -14.770 4.969 1.00 0.00 S ATOM 8 CE MET A 1 -0.853 -15.662 3.512 1.00 0.00 C ATOM 0 H1 MET A 1 -1.838 -10.921 7.060 1.00 0.00 H new ATOM 0 H2 MET A 1 -1.637 -9.476 6.192 1.00 0.00 H new ATOM 0 H3 MET A 1 -3.198 -10.061 6.516 1.00 0.00 H new ATOM 0 HA MET A 1 -1.161 -11.171 4.719 1.00 0.00 H new ATOM 0 HB2 MET A 1 -2.508 -12.836 6.266 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.880 -12.414 5.261 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.168 -13.875 3.678 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.701 -12.939 3.473 1.00 0.00 H new ATOM 0 HE1 MET A 1 -0.249 -16.520 3.806 1.00 0.00 H new ATOM 0 HE2 MET A 1 -1.731 -16.006 2.966 1.00 0.00 H new ATOM 0 HE3 MET A 1 -0.263 -15.005 2.873 1.00 0.00 H new ATOM 18 N LYS A 2 -2.786 -9.053 3.889 1.00 0.00 N ATOM 19 CA LYS A 2 -3.473 -8.239 2.901 1.00 0.00 C ATOM 20 C LYS A 2 -2.441 -7.489 2.057 1.00 0.00 C ATOM 21 O LYS A 2 -2.785 -6.554 1.336 1.00 0.00 O ATOM 22 CB LYS A 2 -4.496 -7.325 3.578 1.00 0.00 C ATOM 23 CG LYS A 2 -5.727 -8.116 4.026 1.00 0.00 C ATOM 24 CD LYS A 2 -5.936 -7.994 5.537 1.00 0.00 C ATOM 25 CE LYS A 2 -7.338 -8.461 5.935 1.00 0.00 C ATOM 26 NZ LYS A 2 -7.434 -8.618 7.403 1.00 0.00 N ATOM 0 H LYS A 2 -2.154 -8.537 4.502 1.00 0.00 H new ATOM 0 HA LYS A 2 -4.045 -8.869 2.219 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.039 -6.838 4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.797 -6.537 2.888 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.610 -7.749 3.502 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -5.608 -9.165 3.755 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.188 -8.589 6.061 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.792 -6.958 5.845 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.079 -7.740 5.591 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.565 -9.409 5.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.391 -8.935 7.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.740 -9.323 7.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.238 -7.706 7.863 1.00 0.00 H new ATOM 39 N LYS A 3 -1.196 -7.927 2.174 1.00 0.00 N ATOM 40 CA LYS A 3 -0.112 -7.309 1.431 1.00 0.00 C ATOM 41 C LYS A 3 -0.588 -6.990 0.013 1.00 0.00 C ATOM 42 O LYS A 3 -0.777 -7.894 -0.800 1.00 0.00 O ATOM 43 CB LYS A 3 1.139 -8.189 1.477 1.00 0.00 C ATOM 44 CG LYS A 3 1.744 -8.210 2.882 1.00 0.00 C ATOM 45 CD LYS A 3 3.089 -8.938 2.889 1.00 0.00 C ATOM 46 CE LYS A 3 3.657 -9.027 4.307 1.00 0.00 C ATOM 47 NZ LYS A 3 4.595 -10.166 4.420 1.00 0.00 N ATOM 0 H LYS A 3 -0.914 -8.703 2.773 1.00 0.00 H new ATOM 0 HA LYS A 3 0.175 -6.363 1.891 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.885 -9.204 1.171 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.876 -7.817 0.765 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.877 -7.189 3.240 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.057 -8.702 3.570 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.966 -9.940 2.479 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.794 -8.414 2.243 1.00 0.00 H new ATOM 0 HE2 LYS A 3 4.171 -8.099 4.558 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.844 -9.145 5.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 4.971 -10.211 5.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.094 -11.051 4.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.380 -10.037 3.750 1.00 0.00 H new ATOM 60 N TYR A 4 -0.768 -5.702 -0.241 1.00 0.00 N ATOM 61 CA TYR A 4 -1.219 -5.253 -1.547 1.00 0.00 C ATOM 62 C TYR A 4 -0.032 -4.902 -2.446 1.00 0.00 C ATOM 63 O TYR A 4 1.110 -5.232 -2.129 1.00 0.00 O ATOM 64 CB TYR A 4 -2.045 -3.990 -1.297 1.00 0.00 C ATOM 65 CG TYR A 4 -2.778 -3.982 0.046 1.00 0.00 C ATOM 66 CD1 TYR A 4 -2.156 -3.473 1.168 1.00 0.00 C ATOM 67 CD2 TYR A 4 -4.061 -4.482 0.135 1.00 0.00 C ATOM 68 CE1 TYR A 4 -2.846 -3.466 2.432 1.00 0.00 C ATOM 69 CE2 TYR A 4 -4.751 -4.474 1.399 1.00 0.00 C ATOM 70 CZ TYR A 4 -4.109 -3.966 2.485 1.00 0.00 C ATOM 71 OH TYR A 4 -4.761 -3.959 3.679 1.00 0.00 O ATOM 0 H TYR A 4 -0.610 -4.955 0.436 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.792 -6.035 -2.045 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -1.387 -3.122 -1.345 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -2.775 -3.881 -2.099 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -1.152 -3.080 1.098 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.548 -4.879 -0.743 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -2.371 -3.072 3.318 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -5.755 -4.862 1.483 1.00 0.00 H new ATOM 0 HH TYR A 4 -5.654 -4.346 3.566 1.00 0.00 H new ATOM 81 N VAL A 5 -0.342 -4.237 -3.549 1.00 0.00 N ATOM 82 CA VAL A 5 0.685 -3.837 -4.496 1.00 0.00 C ATOM 83 C VAL A 5 0.189 -2.636 -5.303 1.00 0.00 C ATOM 84 O VAL A 5 -1.016 -2.435 -5.448 1.00 0.00 O ATOM 85 CB VAL A 5 1.078 -5.026 -5.375 1.00 0.00 C ATOM 86 CG1 VAL A 5 1.895 -4.568 -6.585 1.00 0.00 C ATOM 87 CG2 VAL A 5 1.841 -6.077 -4.565 1.00 0.00 C ATOM 0 H VAL A 5 -1.290 -3.965 -3.808 1.00 0.00 H new ATOM 0 HA VAL A 5 1.588 -3.525 -3.971 1.00 0.00 H new ATOM 0 HB VAL A 5 0.162 -5.486 -5.745 1.00 0.00 H new ATOM 0 HG11 VAL A 5 2.161 -5.433 -7.193 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.304 -3.873 -7.182 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.803 -4.071 -6.244 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.109 -6.912 -5.213 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.747 -5.632 -4.153 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.211 -6.437 -3.751 1.00 0.00 H new ATOM 97 N CYS A 6 1.143 -1.867 -5.808 1.00 0.00 N ATOM 98 CA CYS A 6 0.819 -0.691 -6.597 1.00 0.00 C ATOM 99 C CYS A 6 0.599 -1.130 -8.046 1.00 0.00 C ATOM 100 O CYS A 6 1.252 -2.057 -8.523 1.00 0.00 O ATOM 101 CB CYS A 6 1.903 0.383 -6.484 1.00 0.00 C ATOM 102 SG CYS A 6 1.788 1.722 -7.725 1.00 0.00 S ATOM 0 H CYS A 6 2.141 -2.036 -5.686 1.00 0.00 H new ATOM 0 HA CYS A 6 -0.094 -0.234 -6.215 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.855 0.824 -5.488 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.879 -0.094 -6.575 1.00 0.00 H new ATOM 107 N THR A 7 -0.323 -0.444 -8.705 1.00 0.00 N ATOM 108 CA THR A 7 -0.637 -0.751 -10.090 1.00 0.00 C ATOM 109 C THR A 7 -0.034 0.304 -11.020 1.00 0.00 C ATOM 110 O THR A 7 -0.687 0.752 -11.961 1.00 0.00 O ATOM 111 CB THR A 7 -2.157 -0.874 -10.214 1.00 0.00 C ATOM 112 OG1 THR A 7 -2.642 0.406 -9.819 1.00 0.00 O ATOM 113 CG2 THR A 7 -2.753 -1.834 -9.182 1.00 0.00 C ATOM 0 H THR A 7 -0.863 0.324 -8.305 1.00 0.00 H new ATOM 0 HA THR A 7 -0.194 -1.699 -10.396 1.00 0.00 H new ATOM 0 HB THR A 7 -2.413 -1.215 -11.217 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.893 0.383 -8.872 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.834 -1.885 -9.314 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.324 -2.827 -9.318 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.526 -1.475 -8.178 1.00 0.00 H new ATOM 121 N VAL A 8 1.204 0.669 -10.724 1.00 0.00 N ATOM 122 CA VAL A 8 1.902 1.663 -11.522 1.00 0.00 C ATOM 123 C VAL A 8 3.399 1.349 -11.526 1.00 0.00 C ATOM 124 O VAL A 8 4.042 1.382 -12.574 1.00 0.00 O ATOM 125 CB VAL A 8 1.587 3.067 -11.002 1.00 0.00 C ATOM 126 CG1 VAL A 8 2.233 4.137 -11.886 1.00 0.00 C ATOM 127 CG2 VAL A 8 0.077 3.285 -10.892 1.00 0.00 C ATOM 0 H VAL A 8 1.742 0.295 -9.943 1.00 0.00 H new ATOM 0 HA VAL A 8 1.561 1.630 -12.557 1.00 0.00 H new ATOM 0 HB VAL A 8 2.012 3.157 -10.002 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.994 5.126 -11.494 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.314 4.001 -11.891 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.852 4.048 -12.903 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.119 4.291 -10.520 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.380 3.166 -11.874 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.347 2.554 -10.203 1.00 0.00 H new ATOM 137 N CYS A 9 3.911 1.050 -10.341 1.00 0.00 N ATOM 138 CA CYS A 9 5.321 0.730 -10.193 1.00 0.00 C ATOM 139 C CYS A 9 5.435 -0.664 -9.572 1.00 0.00 C ATOM 140 O CYS A 9 6.151 -1.520 -10.087 1.00 0.00 O ATOM 141 CB CYS A 9 6.058 1.785 -9.367 1.00 0.00 C ATOM 142 SG CYS A 9 5.796 1.665 -7.559 1.00 0.00 S ATOM 0 H CYS A 9 3.374 1.023 -9.474 1.00 0.00 H new ATOM 0 HA CYS A 9 5.801 0.731 -11.172 1.00 0.00 H new ATOM 0 HB2 CYS A 9 7.126 1.705 -9.571 1.00 0.00 H new ATOM 0 HB3 CYS A 9 5.742 2.773 -9.701 1.00 0.00 H new ATOM 147 N GLY A 10 4.717 -0.847 -8.473 1.00 0.00 N ATOM 148 CA GLY A 10 4.728 -2.122 -7.776 1.00 0.00 C ATOM 149 C GLY A 10 5.494 -2.017 -6.455 1.00 0.00 C ATOM 150 O GLY A 10 6.682 -2.328 -6.396 1.00 0.00 O ATOM 0 H GLY A 10 4.124 -0.134 -8.048 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.705 -2.444 -7.583 1.00 0.00 H new ATOM 0 HA3 GLY A 10 5.187 -2.882 -8.408 1.00 0.00 H new ATOM 154 N TYR A 11 4.781 -1.579 -5.428 1.00 0.00 N ATOM 155 CA TYR A 11 5.378 -1.430 -4.112 1.00 0.00 C ATOM 156 C TYR A 11 4.545 -2.146 -3.047 1.00 0.00 C ATOM 157 O TYR A 11 3.691 -1.535 -2.407 1.00 0.00 O ATOM 158 CB TYR A 11 5.378 0.072 -3.817 1.00 0.00 C ATOM 159 CG TYR A 11 5.523 0.414 -2.333 1.00 0.00 C ATOM 160 CD1 TYR A 11 6.641 0.004 -1.636 1.00 0.00 C ATOM 161 CD2 TYR A 11 4.535 1.132 -1.691 1.00 0.00 C ATOM 162 CE1 TYR A 11 6.777 0.327 -0.239 1.00 0.00 C ATOM 163 CE2 TYR A 11 4.671 1.455 -0.294 1.00 0.00 C ATOM 164 CZ TYR A 11 5.785 1.036 0.363 1.00 0.00 C ATOM 165 OH TYR A 11 5.914 1.340 1.682 1.00 0.00 O ATOM 0 H TYR A 11 3.795 -1.322 -5.481 1.00 0.00 H new ATOM 0 HA TYR A 11 6.379 -1.860 -4.094 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.193 0.540 -4.369 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.450 0.505 -4.190 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.414 -0.559 -2.138 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.659 1.452 -2.236 1.00 0.00 H new ATOM 0 HE1 TYR A 11 7.647 0.013 0.318 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.905 2.017 0.220 1.00 0.00 H new ATOM 0 HH TYR A 11 5.147 1.877 1.970 1.00 0.00 H new ATOM 175 N GLU A 12 4.823 -3.432 -2.891 1.00 0.00 N ATOM 176 CA GLU A 12 4.110 -4.239 -1.915 1.00 0.00 C ATOM 177 C GLU A 12 4.102 -3.540 -0.554 1.00 0.00 C ATOM 178 O GLU A 12 5.153 -3.347 0.055 1.00 0.00 O ATOM 179 CB GLU A 12 4.720 -5.638 -1.810 1.00 0.00 C ATOM 180 CG GLU A 12 6.142 -5.576 -1.247 1.00 0.00 C ATOM 181 CD GLU A 12 6.872 -6.904 -1.454 1.00 0.00 C ATOM 182 OE1 GLU A 12 6.226 -7.936 -1.690 1.00 0.00 O ATOM 183 OE2 GLU A 12 8.157 -6.840 -1.362 1.00 0.00 O ATOM 0 H GLU A 12 5.532 -3.935 -3.424 1.00 0.00 H new ATOM 0 HA GLU A 12 3.079 -4.353 -2.249 1.00 0.00 H new ATOM 0 HB2 GLU A 12 4.098 -6.262 -1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.735 -6.107 -2.794 1.00 0.00 H new ATOM 0 HG2 GLU A 12 6.695 -4.773 -1.734 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.106 -5.339 -0.184 1.00 0.00 H new ATOM 191 N TYR A 13 2.904 -3.181 -0.116 1.00 0.00 N ATOM 192 CA TYR A 13 2.744 -2.509 1.162 1.00 0.00 C ATOM 193 C TYR A 13 2.590 -3.521 2.299 1.00 0.00 C ATOM 194 O TYR A 13 2.102 -4.630 2.085 1.00 0.00 O ATOM 195 CB TYR A 13 1.459 -1.687 1.048 1.00 0.00 C ATOM 196 CG TYR A 13 0.982 -1.092 2.375 1.00 0.00 C ATOM 197 CD1 TYR A 13 1.435 0.148 2.777 1.00 0.00 C ATOM 198 CD2 TYR A 13 0.099 -1.795 3.168 1.00 0.00 C ATOM 199 CE1 TYR A 13 0.986 0.709 4.025 1.00 0.00 C ATOM 200 CE2 TYR A 13 -0.350 -1.235 4.417 1.00 0.00 C ATOM 201 CZ TYR A 13 0.115 -0.011 4.784 1.00 0.00 C ATOM 202 OH TYR A 13 -0.309 0.518 5.963 1.00 0.00 O ATOM 0 H TYR A 13 2.035 -3.343 -0.624 1.00 0.00 H new ATOM 0 HA TYR A 13 3.616 -1.893 1.384 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.619 -0.878 0.335 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.670 -2.319 0.640 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.126 0.698 2.156 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.256 -2.765 2.853 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.332 1.679 4.351 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.040 -1.775 5.048 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.928 -0.105 6.397 1.00 0.00 H new ATOM 212 N ASP A 14 3.015 -3.103 3.482 1.00 0.00 N ATOM 213 CA ASP A 14 2.930 -3.959 4.653 1.00 0.00 C ATOM 214 C ASP A 14 2.011 -3.309 5.689 1.00 0.00 C ATOM 215 O ASP A 14 2.384 -2.322 6.322 1.00 0.00 O ATOM 216 CB ASP A 14 4.305 -4.152 5.295 1.00 0.00 C ATOM 217 CG ASP A 14 4.756 -5.608 5.432 1.00 0.00 C ATOM 218 OD1 ASP A 14 4.216 -6.370 6.247 1.00 0.00 O ATOM 219 OD2 ASP A 14 5.718 -5.956 4.647 1.00 0.00 O ATOM 0 H ASP A 14 3.419 -2.183 3.655 1.00 0.00 H new ATOM 0 HA ASP A 14 2.541 -4.927 4.336 1.00 0.00 H new ATOM 0 HB2 ASP A 14 5.045 -3.612 4.703 1.00 0.00 H new ATOM 0 HB3 ASP A 14 4.294 -3.696 6.285 1.00 0.00 H new ATOM 225 N PRO A 15 0.797 -3.903 5.835 1.00 0.00 N ATOM 226 CA PRO A 15 -0.178 -3.392 6.783 1.00 0.00 C ATOM 227 C PRO A 15 0.211 -3.756 8.218 1.00 0.00 C ATOM 228 O PRO A 15 -0.089 -3.015 9.153 1.00 0.00 O ATOM 229 CB PRO A 15 -1.502 -4.002 6.354 1.00 0.00 C ATOM 230 CG PRO A 15 -1.148 -5.190 5.474 1.00 0.00 C ATOM 231 CD PRO A 15 0.321 -5.073 5.102 1.00 0.00 C ATOM 0 HA PRO A 15 -0.237 -2.304 6.780 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.085 -4.317 7.219 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.107 -3.278 5.808 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.335 -6.125 6.002 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.769 -5.200 4.578 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.874 -5.969 5.384 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.448 -4.946 4.027 1.00 0.00 H new ATOM 239 N ALA A 16 0.871 -4.897 8.347 1.00 0.00 N ATOM 240 CA ALA A 16 1.304 -5.368 9.652 1.00 0.00 C ATOM 241 C ALA A 16 2.526 -4.564 10.100 1.00 0.00 C ATOM 242 O ALA A 16 2.984 -4.705 11.233 1.00 0.00 O ATOM 243 CB ALA A 16 1.587 -6.870 9.584 1.00 0.00 C ATOM 0 H ALA A 16 1.117 -5.510 7.569 1.00 0.00 H new ATOM 0 HA ALA A 16 0.520 -5.217 10.394 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.912 -7.224 10.563 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.680 -7.398 9.290 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.371 -7.060 8.851 1.00 0.00 H new ATOM 249 N GLU A 17 3.018 -3.739 9.188 1.00 0.00 N ATOM 250 CA GLU A 17 4.178 -2.912 9.476 1.00 0.00 C ATOM 251 C GLU A 17 3.767 -1.443 9.591 1.00 0.00 C ATOM 252 O GLU A 17 4.021 -0.802 10.610 1.00 0.00 O ATOM 253 CB GLU A 17 5.261 -3.096 8.410 1.00 0.00 C ATOM 254 CG GLU A 17 6.652 -2.840 8.992 1.00 0.00 C ATOM 255 CD GLU A 17 7.194 -4.089 9.690 1.00 0.00 C ATOM 256 OE1 GLU A 17 6.682 -4.478 10.750 1.00 0.00 O ATOM 257 OE2 GLU A 17 8.182 -4.662 9.091 1.00 0.00 O ATOM 0 H GLU A 17 2.635 -3.625 8.249 1.00 0.00 H new ATOM 0 HA GLU A 17 4.597 -3.228 10.431 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.212 -4.108 8.007 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.079 -2.413 7.580 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.333 -2.540 8.196 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.607 -2.014 9.701 1.00 0.00 H new ATOM 265 N GLY A 18 3.139 -0.952 8.533 1.00 0.00 N ATOM 266 CA GLY A 18 2.691 0.430 8.502 1.00 0.00 C ATOM 267 C GLY A 18 3.336 1.190 7.342 1.00 0.00 C ATOM 268 O GLY A 18 3.395 0.686 6.221 1.00 0.00 O ATOM 0 H GLY A 18 2.930 -1.487 7.690 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.606 0.462 8.404 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.940 0.918 9.444 1.00 0.00 H new ATOM 272 N ASP A 19 3.803 2.391 7.651 1.00 0.00 N ATOM 273 CA ASP A 19 4.442 3.226 6.647 1.00 0.00 C ATOM 274 C ASP A 19 5.006 4.480 7.318 1.00 0.00 C ATOM 275 O ASP A 19 4.252 5.358 7.734 1.00 0.00 O ATOM 276 CB ASP A 19 3.439 3.670 5.581 1.00 0.00 C ATOM 277 CG ASP A 19 4.026 3.865 4.182 1.00 0.00 C ATOM 278 OD1 ASP A 19 4.206 2.900 3.424 1.00 0.00 O ATOM 279 OD2 ASP A 19 4.308 5.086 3.874 1.00 0.00 O ATOM 0 H ASP A 19 3.752 2.806 8.581 1.00 0.00 H new ATOM 0 HA ASP A 19 5.233 2.643 6.176 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.641 2.930 5.524 1.00 0.00 H new ATOM 0 HB3 ASP A 19 2.983 4.607 5.901 1.00 0.00 H new ATOM 285 N PRO A 20 6.362 4.525 7.404 1.00 0.00 N ATOM 286 CA PRO A 20 7.036 5.658 8.017 1.00 0.00 C ATOM 287 C PRO A 20 7.020 6.874 7.088 1.00 0.00 C ATOM 288 O PRO A 20 6.900 8.008 7.548 1.00 0.00 O ATOM 289 CB PRO A 20 8.440 5.162 8.322 1.00 0.00 C ATOM 290 CG PRO A 20 8.645 3.932 7.453 1.00 0.00 C ATOM 291 CD PRO A 20 7.287 3.504 6.922 1.00 0.00 C ATOM 0 HA PRO A 20 6.542 6.000 8.927 1.00 0.00 H new ATOM 0 HB2 PRO A 20 9.182 5.928 8.097 1.00 0.00 H new ATOM 0 HB3 PRO A 20 8.546 4.916 9.379 1.00 0.00 H new ATOM 0 HG2 PRO A 20 9.324 4.155 6.630 1.00 0.00 H new ATOM 0 HG3 PRO A 20 9.099 3.128 8.031 1.00 0.00 H new ATOM 0 HD2 PRO A 20 7.286 3.451 5.833 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.012 2.515 7.289 1.00 0.00 H new ATOM 299 N ASP A 21 7.141 6.595 5.799 1.00 0.00 N ATOM 300 CA ASP A 21 7.142 7.652 4.802 1.00 0.00 C ATOM 301 C ASP A 21 6.138 8.732 5.209 1.00 0.00 C ATOM 302 O ASP A 21 6.463 9.919 5.208 1.00 0.00 O ATOM 303 CB ASP A 21 6.728 7.115 3.430 1.00 0.00 C ATOM 304 CG ASP A 21 7.286 7.893 2.236 1.00 0.00 C ATOM 305 OD1 ASP A 21 6.634 8.805 1.707 1.00 0.00 O ATOM 306 OD2 ASP A 21 8.459 7.524 1.845 1.00 0.00 O ATOM 0 H ASP A 21 7.239 5.652 5.422 1.00 0.00 H new ATOM 0 HA ASP A 21 8.152 8.057 4.741 1.00 0.00 H new ATOM 0 HB2 ASP A 21 7.050 6.077 3.351 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.640 7.117 3.369 1.00 0.00 H new ATOM 312 N ASN A 22 4.939 8.283 5.548 1.00 0.00 N ATOM 313 CA ASN A 22 3.886 9.196 5.957 1.00 0.00 C ATOM 314 C ASN A 22 3.772 9.187 7.483 1.00 0.00 C ATOM 315 O ASN A 22 3.664 10.241 8.107 1.00 0.00 O ATOM 316 CB ASN A 22 2.534 8.772 5.380 1.00 0.00 C ATOM 317 CG ASN A 22 2.399 9.211 3.920 1.00 0.00 C ATOM 318 OD1 ASN A 22 3.206 8.563 3.084 1.00 0.00 O flip ATOM 319 ND2 ASN A 22 1.614 10.079 3.576 1.00 0.00 N flip ATOM 0 H ASN A 22 4.673 7.298 5.548 1.00 0.00 H new ATOM 0 HA ASN A 22 4.140 10.190 5.588 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.428 7.689 5.449 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.729 9.209 5.971 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.023 10.537 4.270 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.548 10.347 2.594 1.00 0.00 H new ATOM 326 N GLY A 23 3.800 7.985 8.039 1.00 0.00 N ATOM 327 CA GLY A 23 3.702 7.824 9.480 1.00 0.00 C ATOM 328 C GLY A 23 2.528 6.916 9.851 1.00 0.00 C ATOM 329 O GLY A 23 1.442 7.397 10.168 1.00 0.00 O ATOM 0 H GLY A 23 3.889 7.113 7.518 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.630 7.401 9.866 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.575 8.799 9.951 1.00 0.00 H new ATOM 333 N VAL A 24 2.788 5.617 9.801 1.00 0.00 N ATOM 334 CA VAL A 24 1.766 4.637 10.128 1.00 0.00 C ATOM 335 C VAL A 24 2.361 3.578 11.059 1.00 0.00 C ATOM 336 O VAL A 24 3.551 3.277 10.982 1.00 0.00 O ATOM 337 CB VAL A 24 1.180 4.043 8.845 1.00 0.00 C ATOM 338 CG1 VAL A 24 0.162 2.947 9.164 1.00 0.00 C ATOM 339 CG2 VAL A 24 0.556 5.134 7.972 1.00 0.00 C ATOM 0 H VAL A 24 3.691 5.221 9.539 1.00 0.00 H new ATOM 0 HA VAL A 24 0.939 5.110 10.658 1.00 0.00 H new ATOM 0 HB VAL A 24 1.996 3.589 8.282 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.239 2.542 8.235 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.649 2.151 9.727 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.650 3.366 9.758 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.147 4.686 7.067 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.242 5.630 8.524 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.319 5.865 7.702 1.00 0.00 H new ATOM 349 N LYS A 25 1.505 3.043 11.918 1.00 0.00 N ATOM 350 CA LYS A 25 1.931 2.025 12.863 1.00 0.00 C ATOM 351 C LYS A 25 1.687 0.641 12.258 1.00 0.00 C ATOM 352 O LYS A 25 0.940 0.505 11.291 1.00 0.00 O ATOM 353 CB LYS A 25 1.252 2.233 14.217 1.00 0.00 C ATOM 354 CG LYS A 25 -0.188 1.716 14.194 1.00 0.00 C ATOM 355 CD LYS A 25 -1.182 2.869 14.039 1.00 0.00 C ATOM 356 CE LYS A 25 -2.133 2.937 15.236 1.00 0.00 C ATOM 357 NZ LYS A 25 -3.138 4.005 15.039 1.00 0.00 N ATOM 0 H LYS A 25 0.519 3.296 11.979 1.00 0.00 H new ATOM 0 HA LYS A 25 3.001 2.106 13.054 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.815 1.716 14.994 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.258 3.293 14.472 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.312 1.011 13.372 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.398 1.172 15.115 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -0.641 3.811 13.946 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.755 2.739 13.121 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.634 1.978 15.365 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.567 3.126 16.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.775 4.038 15.860 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.656 4.921 14.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.690 3.808 14.180 1.00 0.00 H new ATOM 370 N PRO A 26 2.348 -0.378 12.870 1.00 0.00 N ATOM 371 CA PRO A 26 2.210 -1.747 12.403 1.00 0.00 C ATOM 372 C PRO A 26 0.857 -2.332 12.813 1.00 0.00 C ATOM 373 O PRO A 26 0.343 -2.024 13.887 1.00 0.00 O ATOM 374 CB PRO A 26 3.388 -2.491 13.011 1.00 0.00 C ATOM 375 CG PRO A 26 3.876 -1.628 14.164 1.00 0.00 C ATOM 376 CD PRO A 26 3.241 -0.255 14.019 1.00 0.00 C ATOM 0 HA PRO A 26 2.226 -1.824 11.316 1.00 0.00 H new ATOM 0 HB2 PRO A 26 3.087 -3.478 13.362 1.00 0.00 H new ATOM 0 HB3 PRO A 26 4.177 -2.641 12.274 1.00 0.00 H new ATOM 0 HG2 PRO A 26 3.602 -2.076 15.119 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.963 -1.549 14.149 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.692 0.024 14.919 1.00 0.00 H new ATOM 0 HD3 PRO A 26 3.995 0.514 13.854 1.00 0.00 H new ATOM 384 N GLY A 27 0.319 -3.167 11.936 1.00 0.00 N ATOM 385 CA GLY A 27 -0.964 -3.799 12.193 1.00 0.00 C ATOM 386 C GLY A 27 -2.113 -2.947 11.648 1.00 0.00 C ATOM 387 O GLY A 27 -3.276 -3.195 11.961 1.00 0.00 O ATOM 0 H GLY A 27 0.749 -3.421 11.046 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.987 -4.786 11.730 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.093 -3.947 13.265 1.00 0.00 H new ATOM 391 N THR A 28 -1.746 -1.961 10.843 1.00 0.00 N ATOM 392 CA THR A 28 -2.732 -1.072 10.252 1.00 0.00 C ATOM 393 C THR A 28 -3.178 -1.601 8.888 1.00 0.00 C ATOM 394 O THR A 28 -2.521 -2.464 8.308 1.00 0.00 O ATOM 395 CB THR A 28 -2.126 0.332 10.191 1.00 0.00 C ATOM 396 OG1 THR A 28 -1.750 0.607 11.538 1.00 0.00 O ATOM 397 CG2 THR A 28 -3.166 1.406 9.868 1.00 0.00 C ATOM 0 H THR A 28 -0.780 -1.758 10.586 1.00 0.00 H new ATOM 0 HA THR A 28 -3.636 -1.026 10.859 1.00 0.00 H new ATOM 0 HB THR A 28 -1.337 0.354 9.439 1.00 0.00 H new ATOM 0 HG1 THR A 28 -0.782 0.493 11.637 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.683 2.383 9.837 1.00 0.00 H new ATOM 0 HG22 THR A 28 -3.619 1.194 8.899 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.938 1.408 10.637 1.00 0.00 H new ATOM 405 N SER A 29 -4.291 -1.061 8.415 1.00 0.00 N ATOM 406 CA SER A 29 -4.833 -1.468 7.129 1.00 0.00 C ATOM 407 C SER A 29 -4.740 -0.311 6.133 1.00 0.00 C ATOM 408 O SER A 29 -5.000 0.839 6.484 1.00 0.00 O ATOM 409 CB SER A 29 -6.283 -1.936 7.266 1.00 0.00 C ATOM 410 OG SER A 29 -7.209 -0.869 7.072 1.00 0.00 O ATOM 0 H SER A 29 -4.833 -0.345 8.899 1.00 0.00 H new ATOM 0 HA SER A 29 -4.243 -2.306 6.758 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.480 -2.724 6.539 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.432 -2.370 8.255 1.00 0.00 H new ATOM 0 HG SER A 29 -8.124 -1.208 7.166 1.00 0.00 H new ATOM 416 N PHE A 30 -4.368 -0.655 4.908 1.00 0.00 N ATOM 417 CA PHE A 30 -4.237 0.340 3.858 1.00 0.00 C ATOM 418 C PHE A 30 -5.433 1.294 3.855 1.00 0.00 C ATOM 419 O PHE A 30 -5.261 2.511 3.897 1.00 0.00 O ATOM 420 CB PHE A 30 -4.199 -0.415 2.528 1.00 0.00 C ATOM 421 CG PHE A 30 -3.833 0.458 1.327 1.00 0.00 C ATOM 422 CD1 PHE A 30 -4.791 1.201 0.709 1.00 0.00 C ATOM 423 CD2 PHE A 30 -2.551 0.493 0.876 1.00 0.00 C ATOM 424 CE1 PHE A 30 -4.451 2.012 -0.406 1.00 0.00 C ATOM 425 CE2 PHE A 30 -2.211 1.304 -0.239 1.00 0.00 C ATOM 426 CZ PHE A 30 -3.169 2.046 -0.857 1.00 0.00 C ATOM 0 H PHE A 30 -4.153 -1.610 4.620 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.335 0.931 4.016 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.479 -1.230 2.605 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -5.175 -0.868 2.351 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.810 1.174 1.066 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.790 -0.097 1.366 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -5.211 2.602 -0.896 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.192 1.332 -0.596 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.911 2.662 -1.706 1.00 0.00 H new ATOM 436 N ASP A 31 -6.619 0.705 3.806 1.00 0.00 N ATOM 437 CA ASP A 31 -7.844 1.488 3.797 1.00 0.00 C ATOM 438 C ASP A 31 -7.794 2.518 4.927 1.00 0.00 C ATOM 439 O ASP A 31 -8.361 3.603 4.808 1.00 0.00 O ATOM 440 CB ASP A 31 -9.068 0.598 4.022 1.00 0.00 C ATOM 441 CG ASP A 31 -9.993 0.453 2.812 1.00 0.00 C ATOM 442 OD1 ASP A 31 -9.575 0.651 1.661 1.00 0.00 O ATOM 443 OD2 ASP A 31 -11.206 0.116 3.091 1.00 0.00 O ATOM 0 H ASP A 31 -6.758 -0.305 3.772 1.00 0.00 H new ATOM 0 HA ASP A 31 -7.926 1.975 2.825 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.728 -0.393 4.321 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.644 1.002 4.855 1.00 0.00 H new ATOM 449 N ASP A 32 -7.110 2.142 5.997 1.00 0.00 N ATOM 450 CA ASP A 32 -6.978 3.019 7.148 1.00 0.00 C ATOM 451 C ASP A 32 -6.091 4.210 6.777 1.00 0.00 C ATOM 452 O ASP A 32 -6.288 5.315 7.279 1.00 0.00 O ATOM 453 CB ASP A 32 -6.325 2.291 8.324 1.00 0.00 C ATOM 454 CG ASP A 32 -6.865 2.676 9.703 1.00 0.00 C ATOM 455 OD1 ASP A 32 -6.866 3.857 10.082 1.00 0.00 O ATOM 456 OD2 ASP A 32 -7.303 1.691 10.411 1.00 0.00 O ATOM 0 H ASP A 32 -6.641 1.241 6.091 1.00 0.00 H new ATOM 0 HA ASP A 32 -7.976 3.348 7.438 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -6.456 1.218 8.186 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.253 2.486 8.303 1.00 0.00 H new ATOM 462 N LEU A 33 -5.133 3.943 5.902 1.00 0.00 N ATOM 463 CA LEU A 33 -4.215 4.978 5.458 1.00 0.00 C ATOM 464 C LEU A 33 -5.010 6.229 5.078 1.00 0.00 C ATOM 465 O LEU A 33 -6.198 6.145 4.770 1.00 0.00 O ATOM 466 CB LEU A 33 -3.319 4.454 4.335 1.00 0.00 C ATOM 467 CG LEU A 33 -2.423 3.266 4.690 1.00 0.00 C ATOM 468 CD1 LEU A 33 -1.807 2.648 3.434 1.00 0.00 C ATOM 469 CD2 LEU A 33 -1.358 3.668 5.712 1.00 0.00 C ATOM 0 H LEU A 33 -4.972 3.025 5.488 1.00 0.00 H new ATOM 0 HA LEU A 33 -3.540 5.261 6.266 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -3.953 4.168 3.496 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.685 5.272 3.992 1.00 0.00 H new ATOM 0 HG LEU A 33 -3.043 2.499 5.155 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -1.175 1.806 3.715 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.601 2.301 2.772 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.206 3.396 2.918 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.735 2.805 5.947 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.737 4.462 5.297 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.842 4.024 6.621 1.00 0.00 H new ATOM 481 N PRO A 34 -4.304 7.391 5.112 1.00 0.00 N ATOM 482 CA PRO A 34 -4.931 8.658 4.775 1.00 0.00 C ATOM 483 C PRO A 34 -5.132 8.785 3.263 1.00 0.00 C ATOM 484 O PRO A 34 -4.567 8.012 2.491 1.00 0.00 O ATOM 485 CB PRO A 34 -4.002 9.720 5.341 1.00 0.00 C ATOM 486 CG PRO A 34 -2.666 9.029 5.563 1.00 0.00 C ATOM 487 CD PRO A 34 -2.896 7.529 5.471 1.00 0.00 C ATOM 0 HA PRO A 34 -5.931 8.757 5.196 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -3.899 10.557 4.650 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.393 10.124 6.275 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -1.941 9.351 4.815 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -2.257 9.293 6.538 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -2.250 7.075 4.720 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -2.679 7.036 6.419 1.00 0.00 H new ATOM 495 N ALA A 35 -5.940 9.765 2.886 1.00 0.00 N ATOM 496 CA ALA A 35 -6.223 10.003 1.481 1.00 0.00 C ATOM 497 C ALA A 35 -5.004 10.652 0.822 1.00 0.00 C ATOM 498 O ALA A 35 -4.749 10.442 -0.363 1.00 0.00 O ATOM 499 CB ALA A 35 -7.482 10.863 1.352 1.00 0.00 C ATOM 0 H ALA A 35 -6.408 10.404 3.529 1.00 0.00 H new ATOM 0 HA ALA A 35 -6.416 9.063 0.964 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -7.694 11.042 0.298 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -8.325 10.345 1.809 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.325 11.816 1.857 1.00 0.00 H new ATOM 505 N ASP A 36 -4.283 11.427 1.619 1.00 0.00 N ATOM 506 CA ASP A 36 -3.097 12.108 1.128 1.00 0.00 C ATOM 507 C ASP A 36 -1.947 11.105 1.019 1.00 0.00 C ATOM 508 O ASP A 36 -0.829 11.473 0.662 1.00 0.00 O ATOM 509 CB ASP A 36 -2.665 13.220 2.085 1.00 0.00 C ATOM 510 CG ASP A 36 -2.528 14.605 1.448 1.00 0.00 C ATOM 511 OD1 ASP A 36 -3.137 15.582 1.908 1.00 0.00 O ATOM 512 OD2 ASP A 36 -1.747 14.658 0.423 1.00 0.00 O ATOM 0 H ASP A 36 -4.497 11.598 2.601 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.334 12.541 0.156 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -3.389 13.281 2.898 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.709 12.945 2.530 1.00 0.00 H new ATOM 518 N TRP A 37 -2.261 9.856 1.332 1.00 0.00 N ATOM 519 CA TRP A 37 -1.268 8.797 1.274 1.00 0.00 C ATOM 520 C TRP A 37 -1.219 8.274 -0.163 1.00 0.00 C ATOM 521 O TRP A 37 -2.257 8.100 -0.800 1.00 0.00 O ATOM 522 CB TRP A 37 -1.572 7.703 2.298 1.00 0.00 C ATOM 523 CG TRP A 37 -0.502 6.613 2.382 1.00 0.00 C ATOM 524 CD1 TRP A 37 0.398 6.413 3.355 1.00 0.00 C ATOM 525 CD2 TRP A 37 -0.253 5.575 1.410 1.00 0.00 C ATOM 526 NE1 TRP A 37 1.204 5.327 3.083 1.00 0.00 N ATOM 527 CE2 TRP A 37 0.796 4.801 1.862 1.00 0.00 C ATOM 528 CE3 TRP A 37 -0.894 5.300 0.189 1.00 0.00 C ATOM 529 CZ2 TRP A 37 1.297 3.701 1.156 1.00 0.00 C ATOM 530 CZ3 TRP A 37 -0.382 4.197 -0.504 1.00 0.00 C ATOM 531 CH2 TRP A 37 0.674 3.408 -0.063 1.00 0.00 C ATOM 0 H TRP A 37 -3.190 9.554 1.627 1.00 0.00 H new ATOM 0 HA TRP A 37 -0.282 9.178 1.540 1.00 0.00 H new ATOM 0 HB2 TRP A 37 -1.687 8.161 3.280 1.00 0.00 H new ATOM 0 HB3 TRP A 37 -2.527 7.241 2.048 1.00 0.00 H new ATOM 0 HD1 TRP A 37 0.482 7.025 4.241 1.00 0.00 H new ATOM 0 HE1 TRP A 37 1.960 4.975 3.670 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -1.716 5.893 -0.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.120 3.110 1.531 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -0.840 3.941 -1.448 1.00 0.00 H new ATOM 0 HH2 TRP A 37 1.012 2.573 -0.658 1.00 0.00 H new ATOM 542 N VAL A 38 -0.002 8.039 -0.632 1.00 0.00 N ATOM 543 CA VAL A 38 0.196 7.539 -1.982 1.00 0.00 C ATOM 544 C VAL A 38 1.480 6.709 -2.031 1.00 0.00 C ATOM 545 O VAL A 38 2.411 6.953 -1.264 1.00 0.00 O ATOM 546 CB VAL A 38 0.198 8.703 -2.975 1.00 0.00 C ATOM 547 CG1 VAL A 38 -1.200 9.310 -3.112 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.221 9.766 -2.572 1.00 0.00 C ATOM 0 H VAL A 38 0.857 8.186 -0.101 1.00 0.00 H new ATOM 0 HA VAL A 38 -0.625 6.883 -2.271 1.00 0.00 H new ATOM 0 HB VAL A 38 0.489 8.311 -3.950 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.170 10.135 -3.824 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.894 8.549 -3.468 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.533 9.679 -2.142 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.202 10.582 -3.295 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.975 10.152 -1.583 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.217 9.323 -2.551 1.00 0.00 H new ATOM 558 N CYS A 39 1.489 5.745 -2.939 1.00 0.00 N ATOM 559 CA CYS A 39 2.644 4.877 -3.098 1.00 0.00 C ATOM 560 C CYS A 39 3.905 5.741 -3.041 1.00 0.00 C ATOM 561 O CYS A 39 4.240 6.421 -4.009 1.00 0.00 O ATOM 562 CB CYS A 39 2.567 4.064 -4.392 1.00 0.00 C ATOM 563 SG CYS A 39 4.129 3.245 -4.878 1.00 0.00 S ATOM 0 H CYS A 39 0.715 5.545 -3.573 1.00 0.00 H new ATOM 0 HA CYS A 39 2.668 4.147 -2.289 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.794 3.304 -4.281 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.252 4.724 -5.201 1.00 0.00 H new ATOM 568 N PRO A 40 4.588 5.684 -1.866 1.00 0.00 N ATOM 569 CA PRO A 40 5.805 6.453 -1.670 1.00 0.00 C ATOM 570 C PRO A 40 6.979 5.823 -2.423 1.00 0.00 C ATOM 571 O PRO A 40 8.019 5.537 -1.831 1.00 0.00 O ATOM 572 CB PRO A 40 6.013 6.484 -0.165 1.00 0.00 C ATOM 573 CG PRO A 40 5.172 5.348 0.395 1.00 0.00 C ATOM 574 CD PRO A 40 4.221 4.889 -0.698 1.00 0.00 C ATOM 0 HA PRO A 40 5.732 7.465 -2.069 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.065 6.352 0.087 1.00 0.00 H new ATOM 0 HB3 PRO A 40 5.703 7.442 0.253 1.00 0.00 H new ATOM 0 HG2 PRO A 40 5.809 4.524 0.717 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.615 5.681 1.271 1.00 0.00 H new ATOM 0 HD2 PRO A 40 4.329 3.822 -0.895 1.00 0.00 H new ATOM 0 HD3 PRO A 40 3.182 5.057 -0.415 1.00 0.00 H new ATOM 582 N VAL A 41 6.773 5.625 -3.717 1.00 0.00 N ATOM 583 CA VAL A 41 7.801 5.033 -4.556 1.00 0.00 C ATOM 584 C VAL A 41 7.729 5.651 -5.954 1.00 0.00 C ATOM 585 O VAL A 41 8.753 6.011 -6.531 1.00 0.00 O ATOM 586 CB VAL A 41 7.656 3.510 -4.567 1.00 0.00 C ATOM 587 CG1 VAL A 41 8.791 2.857 -5.359 1.00 0.00 C ATOM 588 CG2 VAL A 41 7.593 2.956 -3.142 1.00 0.00 C ATOM 0 H VAL A 41 5.910 5.864 -4.205 1.00 0.00 H new ATOM 0 HA VAL A 41 8.792 5.248 -4.155 1.00 0.00 H new ATOM 0 HB VAL A 41 6.717 3.266 -5.064 1.00 0.00 H new ATOM 0 HG11 VAL A 41 8.664 1.774 -5.351 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.771 3.217 -6.388 1.00 0.00 H new ATOM 0 HG13 VAL A 41 9.747 3.114 -4.903 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.490 1.871 -3.177 1.00 0.00 H new ATOM 0 HG22 VAL A 41 8.508 3.216 -2.610 1.00 0.00 H new ATOM 0 HG23 VAL A 41 6.736 3.385 -2.622 1.00 0.00 H new ATOM 598 N CYS A 42 6.508 5.753 -6.459 1.00 0.00 N ATOM 599 CA CYS A 42 6.289 6.320 -7.778 1.00 0.00 C ATOM 600 C CYS A 42 5.452 7.591 -7.622 1.00 0.00 C ATOM 601 O CYS A 42 5.798 8.638 -8.167 1.00 0.00 O ATOM 602 CB CYS A 42 5.628 5.314 -8.724 1.00 0.00 C ATOM 603 SG CYS A 42 3.840 5.051 -8.437 1.00 0.00 S ATOM 0 H CYS A 42 5.660 5.452 -5.978 1.00 0.00 H new ATOM 0 HA CYS A 42 7.248 6.571 -8.232 1.00 0.00 H new ATOM 0 HB2 CYS A 42 5.771 5.653 -9.750 1.00 0.00 H new ATOM 0 HB3 CYS A 42 6.141 4.357 -8.630 1.00 0.00 H new ATOM 608 N GLY A 43 4.366 7.458 -6.874 1.00 0.00 N ATOM 609 CA GLY A 43 3.477 8.583 -6.639 1.00 0.00 C ATOM 610 C GLY A 43 2.011 8.150 -6.722 1.00 0.00 C ATOM 611 O GLY A 43 1.171 8.644 -5.971 1.00 0.00 O ATOM 0 H GLY A 43 4.082 6.588 -6.423 1.00 0.00 H new ATOM 0 HA2 GLY A 43 3.678 9.011 -5.657 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.671 9.364 -7.374 1.00 0.00 H new ATOM 615 N ALA A 44 1.749 7.232 -7.641 1.00 0.00 N ATOM 616 CA ALA A 44 0.400 6.727 -7.831 1.00 0.00 C ATOM 617 C ALA A 44 -0.384 6.876 -6.526 1.00 0.00 C ATOM 618 O ALA A 44 0.165 6.686 -5.442 1.00 0.00 O ATOM 619 CB ALA A 44 0.461 5.276 -8.312 1.00 0.00 C ATOM 0 H ALA A 44 2.448 6.825 -8.262 1.00 0.00 H new ATOM 0 HA ALA A 44 -0.121 7.302 -8.596 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.551 4.897 -8.455 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.003 5.228 -9.257 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.975 4.667 -7.568 1.00 0.00 H new ATOM 625 N PRO A 45 -1.690 7.225 -6.677 1.00 0.00 N ATOM 626 CA PRO A 45 -2.556 7.402 -5.523 1.00 0.00 C ATOM 627 C PRO A 45 -2.950 6.051 -4.921 1.00 0.00 C ATOM 628 O PRO A 45 -2.918 5.030 -5.605 1.00 0.00 O ATOM 629 CB PRO A 45 -3.747 8.190 -6.043 1.00 0.00 C ATOM 630 CG PRO A 45 -3.730 8.025 -7.553 1.00 0.00 C ATOM 631 CD PRO A 45 -2.375 7.458 -7.945 1.00 0.00 C ATOM 0 HA PRO A 45 -2.067 7.935 -4.708 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -4.679 7.814 -5.620 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -3.671 9.241 -5.764 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -4.530 7.358 -7.873 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.899 8.984 -8.044 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -2.482 6.534 -8.513 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -1.820 8.156 -8.572 1.00 0.00 H new ATOM 639 N LYS A 46 -3.312 6.091 -3.647 1.00 0.00 N ATOM 640 CA LYS A 46 -3.712 4.883 -2.945 1.00 0.00 C ATOM 641 C LYS A 46 -4.896 4.243 -3.673 1.00 0.00 C ATOM 642 O LYS A 46 -5.179 3.061 -3.486 1.00 0.00 O ATOM 643 CB LYS A 46 -3.987 5.186 -1.471 1.00 0.00 C ATOM 644 CG LYS A 46 -5.481 5.407 -1.227 1.00 0.00 C ATOM 645 CD LYS A 46 -5.714 6.211 0.054 1.00 0.00 C ATOM 646 CE LYS A 46 -6.720 5.508 0.967 1.00 0.00 C ATOM 647 NZ LYS A 46 -6.030 4.892 2.122 1.00 0.00 N ATOM 0 H LYS A 46 -3.337 6.940 -3.083 1.00 0.00 H new ATOM 0 HA LYS A 46 -2.902 4.153 -2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.632 4.361 -0.854 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -3.430 6.073 -1.168 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.918 5.933 -2.076 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -5.988 4.445 -1.154 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.769 6.343 0.581 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -6.080 7.206 -0.198 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -7.463 6.224 1.319 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -7.256 4.743 0.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.319 3.897 2.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.001 4.942 1.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.284 5.403 2.991 1.00 0.00 H new ATOM 660 N SER A 47 -5.555 5.053 -4.489 1.00 0.00 N ATOM 661 CA SER A 47 -6.702 4.581 -5.246 1.00 0.00 C ATOM 662 C SER A 47 -6.246 3.603 -6.331 1.00 0.00 C ATOM 663 O SER A 47 -7.067 2.911 -6.932 1.00 0.00 O ATOM 664 CB SER A 47 -7.468 5.748 -5.871 1.00 0.00 C ATOM 665 OG SER A 47 -8.795 5.851 -5.360 1.00 0.00 O ATOM 0 H SER A 47 -5.316 6.033 -4.642 1.00 0.00 H new ATOM 0 HA SER A 47 -7.375 4.066 -4.561 1.00 0.00 H new ATOM 0 HB2 SER A 47 -6.932 6.678 -5.679 1.00 0.00 H new ATOM 0 HB3 SER A 47 -7.505 5.619 -6.953 1.00 0.00 H new ATOM 0 HG SER A 47 -9.250 6.609 -5.783 1.00 0.00 H new ATOM 671 N GLU A 48 -4.940 3.578 -6.549 1.00 0.00 N ATOM 672 CA GLU A 48 -4.365 2.697 -7.552 1.00 0.00 C ATOM 673 C GLU A 48 -3.667 1.513 -6.880 1.00 0.00 C ATOM 674 O GLU A 48 -2.642 1.036 -7.365 1.00 0.00 O ATOM 675 CB GLU A 48 -3.400 3.459 -8.462 1.00 0.00 C ATOM 676 CG GLU A 48 -4.071 4.696 -9.062 1.00 0.00 C ATOM 677 CD GLU A 48 -3.306 5.194 -10.289 1.00 0.00 C ATOM 678 OE1 GLU A 48 -2.068 5.258 -10.264 1.00 0.00 O ATOM 679 OE2 GLU A 48 -4.044 5.523 -11.295 1.00 0.00 O ATOM 0 H GLU A 48 -4.263 4.154 -6.048 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.172 2.312 -8.175 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -2.519 3.759 -7.894 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -3.056 2.804 -9.262 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -5.097 4.458 -9.341 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -4.119 5.487 -8.314 1.00 0.00 H new ATOM 687 N PHE A 49 -4.250 1.073 -5.775 1.00 0.00 N ATOM 688 CA PHE A 49 -3.697 -0.046 -5.032 1.00 0.00 C ATOM 689 C PHE A 49 -4.736 -1.155 -4.855 1.00 0.00 C ATOM 690 O PHE A 49 -5.907 -0.878 -4.598 1.00 0.00 O ATOM 691 CB PHE A 49 -3.297 0.485 -3.654 1.00 0.00 C ATOM 692 CG PHE A 49 -1.791 0.447 -3.385 1.00 0.00 C ATOM 693 CD1 PHE A 49 -1.137 -0.745 -3.348 1.00 0.00 C ATOM 694 CD2 PHE A 49 -1.107 1.605 -3.182 1.00 0.00 C ATOM 695 CE1 PHE A 49 0.260 -0.780 -3.098 1.00 0.00 C ATOM 696 CE2 PHE A 49 0.290 1.570 -2.933 1.00 0.00 C ATOM 697 CZ PHE A 49 0.945 0.378 -2.896 1.00 0.00 C ATOM 0 H PHE A 49 -5.100 1.471 -5.376 1.00 0.00 H new ATOM 0 HA PHE A 49 -2.846 -0.464 -5.570 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -3.647 1.513 -3.556 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -3.807 -0.100 -2.889 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -1.680 -1.664 -3.509 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -1.627 2.551 -3.210 1.00 0.00 H new ATOM 0 HE1 PHE A 49 0.779 -1.726 -3.068 1.00 0.00 H new ATOM 0 HE2 PHE A 49 0.833 2.490 -2.773 1.00 0.00 H new ATOM 0 HZ PHE A 49 2.008 0.351 -2.706 1.00 0.00 H new ATOM 707 N GLU A 50 -4.271 -2.387 -5.001 1.00 0.00 N ATOM 708 CA GLU A 50 -5.146 -3.539 -4.862 1.00 0.00 C ATOM 709 C GLU A 50 -4.418 -4.674 -4.139 1.00 0.00 C ATOM 710 O GLU A 50 -3.189 -4.699 -4.095 1.00 0.00 O ATOM 711 CB GLU A 50 -5.666 -4.001 -6.224 1.00 0.00 C ATOM 712 CG GLU A 50 -4.569 -4.718 -7.015 1.00 0.00 C ATOM 713 CD GLU A 50 -5.146 -5.397 -8.259 1.00 0.00 C ATOM 714 OE1 GLU A 50 -5.078 -4.832 -9.361 1.00 0.00 O ATOM 715 OE2 GLU A 50 -5.678 -6.553 -8.052 1.00 0.00 O ATOM 0 H GLU A 50 -3.299 -2.613 -5.214 1.00 0.00 H new ATOM 0 HA GLU A 50 -6.008 -3.246 -4.262 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -6.516 -4.670 -6.085 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -6.026 -3.142 -6.791 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -3.801 -4.003 -7.310 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -4.085 -5.462 -6.381 1.00 0.00 H new ATOM 723 N ALA A 51 -5.207 -5.585 -3.590 1.00 0.00 N ATOM 724 CA ALA A 51 -4.653 -6.720 -2.871 1.00 0.00 C ATOM 725 C ALA A 51 -4.470 -7.891 -3.838 1.00 0.00 C ATOM 726 O ALA A 51 -5.442 -8.535 -4.229 1.00 0.00 O ATOM 727 CB ALA A 51 -5.565 -7.073 -1.694 1.00 0.00 C ATOM 0 H ALA A 51 -6.226 -5.561 -3.628 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.673 -6.474 -2.462 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.150 -7.924 -1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.639 -6.218 -1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.557 -7.328 -2.066 1.00 0.00 H new ATOM 733 N ALA A 52 -3.217 -8.130 -4.197 1.00 0.00 N ATOM 734 CA ALA A 52 -2.894 -9.212 -5.111 1.00 0.00 C ATOM 735 C ALA A 52 -2.794 -10.523 -4.328 1.00 0.00 C ATOM 736 O ALA A 52 -2.691 -11.597 -4.919 1.00 0.00 O ATOM 737 CB ALA A 52 -1.602 -8.880 -5.860 1.00 0.00 C ATOM 0 H ALA A 52 -2.414 -7.593 -3.871 1.00 0.00 H new ATOM 0 HA ALA A 52 -3.681 -9.332 -5.856 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.360 -9.692 -6.546 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.735 -7.957 -6.424 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -0.789 -8.754 -5.145 1.00 0.00 H new TER 743 ALA A 52 HETATM 744 NI NI A 53 3.804 2.968 -7.252 1.00 0.00 NI