USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 1 ALA N :NH3+ 165:sc= 1.24 (180deg=0) USER MOD Set 1.2: A 18 TYR OH : rot 180:sc= 1.12 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 172:sc= -0.0463 (180deg=-0.189) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= 1.05 (180deg=0.854) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 2.440 -10.480 1.022 1.00 0.00 N ATOM 2 CA ALA A 1 3.390 -9.900 0.045 1.00 0.00 C ATOM 3 C ALA A 1 3.274 -8.387 0.057 1.00 0.00 C ATOM 4 O ALA A 1 2.251 -7.852 0.480 1.00 0.00 O ATOM 5 CB ALA A 1 3.121 -10.447 -1.349 1.00 0.00 C ATOM 0 H1 ALA A 1 2.333 -11.498 0.840 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.803 -10.337 1.986 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.516 -10.012 0.927 1.00 0.00 H new ATOM 0 HA ALA A 1 4.405 -10.179 0.327 1.00 0.00 H new ATOM 0 HB1 ALA A 1 3.828 -10.010 -2.054 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.237 -11.531 -1.343 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.105 -10.193 -1.650 1.00 0.00 H new ATOM 13 N CYS A 2 4.315 -7.703 -0.400 1.00 0.00 N ATOM 14 CA CYS A 2 4.306 -6.249 -0.434 1.00 0.00 C ATOM 15 C CYS A 2 3.721 -5.759 -1.760 1.00 0.00 C ATOM 16 O CYS A 2 2.846 -6.418 -2.325 1.00 0.00 O ATOM 17 CB CYS A 2 5.715 -5.709 -0.195 1.00 0.00 C ATOM 18 SG CYS A 2 6.958 -6.091 -1.468 1.00 0.00 S ATOM 0 H CYS A 2 5.172 -8.131 -0.751 1.00 0.00 H new ATOM 0 HA CYS A 2 3.670 -5.869 0.366 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.652 -4.626 -0.094 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.072 -6.098 0.758 1.00 0.00 H new ATOM 23 N SER A 3 4.182 -4.616 -2.257 1.00 0.00 N ATOM 24 CA SER A 3 3.666 -4.078 -3.507 1.00 0.00 C ATOM 25 C SER A 3 4.526 -2.914 -3.989 1.00 0.00 C ATOM 26 O SER A 3 5.155 -2.221 -3.184 1.00 0.00 O ATOM 27 CB SER A 3 2.214 -3.616 -3.313 1.00 0.00 C ATOM 28 OG SER A 3 1.586 -3.336 -4.551 1.00 0.00 O ATOM 0 H SER A 3 4.906 -4.049 -1.816 1.00 0.00 H new ATOM 0 HA SER A 3 3.696 -4.862 -4.263 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.653 -4.388 -2.786 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.196 -2.725 -2.685 1.00 0.00 H new ATOM 0 HG SER A 3 0.663 -3.046 -4.392 1.00 0.00 H new ATOM 34 N LYS A 4 4.535 -2.707 -5.304 1.00 0.00 N ATOM 35 CA LYS A 4 5.291 -1.624 -5.919 1.00 0.00 C ATOM 36 C LYS A 4 4.733 -0.282 -5.458 1.00 0.00 C ATOM 37 O LYS A 4 3.534 -0.153 -5.216 1.00 0.00 O ATOM 38 CB LYS A 4 5.211 -1.736 -7.446 1.00 0.00 C ATOM 39 CG LYS A 4 5.981 -0.665 -8.206 1.00 0.00 C ATOM 40 CD LYS A 4 5.717 -0.751 -9.704 1.00 0.00 C ATOM 41 CE LYS A 4 4.292 -0.335 -10.047 1.00 0.00 C ATOM 42 NZ LYS A 4 3.638 -1.290 -10.983 1.00 0.00 N ATOM 0 H LYS A 4 4.020 -3.284 -5.969 1.00 0.00 H new ATOM 0 HA LYS A 4 6.336 -1.695 -5.616 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.587 -2.715 -7.745 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.164 -1.692 -7.745 1.00 0.00 H new ATOM 0 HG2 LYS A 4 5.694 0.321 -7.840 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.048 -0.777 -8.016 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.421 -0.111 -10.236 1.00 0.00 H new ATOM 0 HD3 LYS A 4 5.891 -1.771 -10.047 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.705 -0.267 -9.131 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.303 0.659 -10.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 2.632 -1.045 -11.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.101 -1.237 -11.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.723 -2.256 -10.609 1.00 0.00 H new ATOM 56 N LYS A 5 5.599 0.709 -5.315 1.00 0.00 N ATOM 57 CA LYS A 5 5.172 2.023 -4.860 1.00 0.00 C ATOM 58 C LYS A 5 3.998 2.554 -5.672 1.00 0.00 C ATOM 59 O LYS A 5 2.898 2.705 -5.168 1.00 0.00 O ATOM 60 CB LYS A 5 6.340 3.017 -4.897 1.00 0.00 C ATOM 61 CG LYS A 5 5.908 4.467 -4.735 1.00 0.00 C ATOM 62 CD LYS A 5 7.030 5.347 -4.221 1.00 0.00 C ATOM 63 CE LYS A 5 6.610 6.808 -4.199 1.00 0.00 C ATOM 64 NZ LYS A 5 7.367 7.585 -3.181 1.00 0.00 N ATOM 0 H LYS A 5 6.598 0.629 -5.506 1.00 0.00 H new ATOM 0 HA LYS A 5 4.835 1.913 -3.829 1.00 0.00 H new ATOM 0 HB2 LYS A 5 7.046 2.766 -4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 5 6.870 2.908 -5.843 1.00 0.00 H new ATOM 0 HG2 LYS A 5 5.560 4.849 -5.694 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.065 4.518 -4.046 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.314 5.031 -3.217 1.00 0.00 H new ATOM 0 HD3 LYS A 5 7.910 5.227 -4.853 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.770 7.247 -5.184 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.543 6.876 -3.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.261 8.602 -3.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.997 7.369 -2.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.374 7.328 -3.226 1.00 0.00 H new ATOM 78 N TRP A 6 4.222 2.821 -6.925 1.00 0.00 N ATOM 79 CA TRP A 6 3.168 3.337 -7.767 1.00 0.00 C ATOM 80 C TRP A 6 2.281 2.210 -8.276 1.00 0.00 C ATOM 81 O TRP A 6 1.766 2.272 -9.391 1.00 0.00 O ATOM 82 CB TRP A 6 3.765 4.140 -8.925 1.00 0.00 C ATOM 83 CG TRP A 6 4.912 5.027 -8.514 1.00 0.00 C ATOM 84 CD1 TRP A 6 6.217 4.657 -8.362 1.00 0.00 C ATOM 85 CD2 TRP A 6 4.853 6.421 -8.180 1.00 0.00 C ATOM 86 NE1 TRP A 6 6.978 5.737 -7.989 1.00 0.00 N ATOM 87 CE2 TRP A 6 6.165 6.832 -7.869 1.00 0.00 C ATOM 88 CE3 TRP A 6 3.827 7.366 -8.124 1.00 0.00 C ATOM 89 CZ2 TRP A 6 6.471 8.142 -7.509 1.00 0.00 C ATOM 90 CZ3 TRP A 6 4.131 8.664 -7.764 1.00 0.00 C ATOM 91 CH2 TRP A 6 5.444 9.043 -7.464 1.00 0.00 C ATOM 0 H TRP A 6 5.120 2.693 -7.391 1.00 0.00 H new ATOM 0 HA TRP A 6 2.542 4.005 -7.175 1.00 0.00 H new ATOM 0 HB2 TRP A 6 4.108 3.450 -9.696 1.00 0.00 H new ATOM 0 HB3 TRP A 6 2.983 4.754 -9.372 1.00 0.00 H new ATOM 0 HD1 TRP A 6 6.597 3.657 -8.514 1.00 0.00 H new ATOM 0 HE1 TRP A 6 7.985 5.726 -7.828 1.00 0.00 H new ATOM 0 HE3 TRP A 6 2.811 7.086 -8.359 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 7.483 8.436 -7.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 3.342 9.399 -7.713 1.00 0.00 H new ATOM 0 HH2 TRP A 6 5.650 10.068 -7.192 1.00 0.00 H new ATOM 102 N GLU A 7 2.101 1.178 -7.452 1.00 0.00 N ATOM 103 CA GLU A 7 1.247 0.058 -7.841 1.00 0.00 C ATOM 104 C GLU A 7 -0.221 0.419 -7.579 1.00 0.00 C ATOM 105 O GLU A 7 -0.717 1.426 -8.079 1.00 0.00 O ATOM 106 CB GLU A 7 1.624 -1.228 -7.098 1.00 0.00 C ATOM 107 CG GLU A 7 1.149 -2.496 -7.795 1.00 0.00 C ATOM 108 CD GLU A 7 1.852 -2.719 -9.116 1.00 0.00 C ATOM 109 OE1 GLU A 7 3.048 -3.075 -9.105 1.00 0.00 O ATOM 110 OE2 GLU A 7 1.239 -2.485 -10.172 1.00 0.00 O ATOM 0 H GLU A 7 2.526 1.094 -6.529 1.00 0.00 H new ATOM 0 HA GLU A 7 1.393 -0.130 -8.905 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.707 -1.269 -6.986 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.201 -1.195 -6.094 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.322 -3.353 -7.144 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.074 -2.435 -7.963 1.00 0.00 H new ATOM 117 N TYR A 8 -0.907 -0.404 -6.795 1.00 0.00 N ATOM 118 CA TYR A 8 -2.309 -0.172 -6.477 1.00 0.00 C ATOM 119 C TYR A 8 -2.713 -1.074 -5.314 1.00 0.00 C ATOM 120 O TYR A 8 -3.634 -1.881 -5.425 1.00 0.00 O ATOM 121 CB TYR A 8 -3.174 -0.465 -7.713 1.00 0.00 C ATOM 122 CG TYR A 8 -4.471 0.312 -7.774 1.00 0.00 C ATOM 123 CD1 TYR A 8 -4.500 1.678 -7.527 1.00 0.00 C ATOM 124 CD2 TYR A 8 -5.666 -0.321 -8.091 1.00 0.00 C ATOM 125 CE1 TYR A 8 -5.681 2.392 -7.592 1.00 0.00 C ATOM 126 CE2 TYR A 8 -6.853 0.386 -8.158 1.00 0.00 C ATOM 127 CZ TYR A 8 -6.854 1.741 -7.907 1.00 0.00 C ATOM 128 OH TYR A 8 -8.032 2.450 -7.973 1.00 0.00 O ATOM 0 H TYR A 8 -0.512 -1.241 -6.367 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.459 0.869 -6.189 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -2.592 -0.245 -8.608 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.403 -1.530 -7.736 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -3.583 2.192 -7.280 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -5.668 -1.383 -8.288 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -5.685 3.454 -7.397 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -7.774 -0.121 -8.406 1.00 0.00 H new ATOM 0 HH TYR A 8 -8.766 1.844 -8.208 1.00 0.00 H new ATOM 138 N CYS A 9 -1.985 -0.947 -4.208 1.00 0.00 N ATOM 139 CA CYS A 9 -2.222 -1.758 -3.014 1.00 0.00 C ATOM 140 C CYS A 9 -3.627 -1.558 -2.448 1.00 0.00 C ATOM 141 O CYS A 9 -4.346 -2.528 -2.227 1.00 0.00 O ATOM 142 CB CYS A 9 -1.173 -1.430 -1.949 1.00 0.00 C ATOM 143 SG CYS A 9 -0.849 0.356 -1.752 1.00 0.00 S ATOM 0 H CYS A 9 -1.217 -0.283 -4.113 1.00 0.00 H new ATOM 0 HA CYS A 9 -2.138 -2.805 -3.305 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.501 -1.837 -0.993 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.240 -1.932 -2.206 1.00 0.00 H new ATOM 148 N ILE A 10 -3.998 -0.295 -2.218 1.00 0.00 N ATOM 149 CA ILE A 10 -5.313 0.059 -1.670 1.00 0.00 C ATOM 150 C ILE A 10 -5.470 -0.429 -0.227 1.00 0.00 C ATOM 151 O ILE A 10 -5.490 -1.627 0.040 1.00 0.00 O ATOM 152 CB ILE A 10 -6.473 -0.514 -2.518 1.00 0.00 C ATOM 153 CG1 ILE A 10 -6.379 -0.023 -3.965 1.00 0.00 C ATOM 154 CG2 ILE A 10 -7.818 -0.132 -1.912 1.00 0.00 C ATOM 155 CD1 ILE A 10 -7.443 -0.606 -4.870 1.00 0.00 C ATOM 0 H ILE A 10 -3.399 0.509 -2.405 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.364 1.148 -1.694 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.391 -1.601 -2.519 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.458 1.064 -3.977 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.396 -0.276 -4.363 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.622 -0.544 -2.522 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -7.888 -0.532 -0.901 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -7.907 0.954 -1.879 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.316 -0.215 -5.879 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.351 -1.692 -4.887 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.429 -0.332 -4.496 1.00 0.00 H new ATOM 167 N VAL A 11 -5.603 0.503 0.703 1.00 0.00 N ATOM 168 CA VAL A 11 -5.780 0.143 2.101 1.00 0.00 C ATOM 169 C VAL A 11 -7.255 -0.117 2.407 1.00 0.00 C ATOM 170 O VAL A 11 -8.114 0.726 2.142 1.00 0.00 O ATOM 171 CB VAL A 11 -5.221 1.223 3.056 1.00 0.00 C ATOM 172 CG1 VAL A 11 -3.700 1.233 3.017 1.00 0.00 C ATOM 173 CG2 VAL A 11 -5.768 2.602 2.710 1.00 0.00 C ATOM 0 H VAL A 11 -5.592 1.506 0.518 1.00 0.00 H new ATOM 0 HA VAL A 11 -5.212 -0.772 2.270 1.00 0.00 H new ATOM 0 HB VAL A 11 -5.545 0.975 4.067 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -3.324 1.999 3.695 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.322 0.258 3.325 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.363 1.449 2.003 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.357 3.340 3.399 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.484 2.860 1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.855 2.594 2.793 1.00 0.00 H new ATOM 183 N PRO A 12 -7.570 -1.297 2.960 1.00 0.00 N ATOM 184 CA PRO A 12 -8.944 -1.664 3.296 1.00 0.00 C ATOM 185 C PRO A 12 -9.485 -0.829 4.452 1.00 0.00 C ATOM 186 O PRO A 12 -8.777 -0.569 5.420 1.00 0.00 O ATOM 187 CB PRO A 12 -8.843 -3.139 3.694 1.00 0.00 C ATOM 188 CG PRO A 12 -7.424 -3.331 4.106 1.00 0.00 C ATOM 189 CD PRO A 12 -6.612 -2.365 3.289 1.00 0.00 C ATOM 0 HA PRO A 12 -9.630 -1.491 2.467 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.526 -3.375 4.510 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.104 -3.791 2.861 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.299 -3.139 5.172 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.103 -4.357 3.927 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.761 -1.981 3.852 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.213 -2.836 2.391 1.00 0.00 H new ATOM 197 N ILE A 13 -10.736 -0.408 4.335 1.00 0.00 N ATOM 198 CA ILE A 13 -11.381 0.412 5.359 1.00 0.00 C ATOM 199 C ILE A 13 -11.262 -0.222 6.747 1.00 0.00 C ATOM 200 O ILE A 13 -11.079 0.471 7.745 1.00 0.00 O ATOM 201 CB ILE A 13 -12.875 0.641 5.025 1.00 0.00 C ATOM 202 CG1 ILE A 13 -13.025 1.262 3.631 1.00 0.00 C ATOM 203 CG2 ILE A 13 -13.539 1.526 6.075 1.00 0.00 C ATOM 204 CD1 ILE A 13 -12.325 2.598 3.474 1.00 0.00 C ATOM 0 H ILE A 13 -11.332 -0.621 3.535 1.00 0.00 H new ATOM 0 HA ILE A 13 -10.864 1.371 5.370 1.00 0.00 H new ATOM 0 HB ILE A 13 -13.375 -0.328 5.031 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -12.630 0.567 2.890 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -14.085 1.391 3.414 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -14.588 1.672 5.817 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -13.468 1.047 7.052 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -13.036 2.492 6.107 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -12.478 2.972 2.462 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -12.736 3.310 4.190 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -11.258 2.473 3.658 1.00 0.00 H new ATOM 216 N LEU A 14 -11.371 -1.543 6.805 1.00 0.00 N ATOM 217 CA LEU A 14 -11.279 -2.256 8.072 1.00 0.00 C ATOM 218 C LEU A 14 -9.863 -2.780 8.331 1.00 0.00 C ATOM 219 O LEU A 14 -9.693 -3.831 8.948 1.00 0.00 O ATOM 220 CB LEU A 14 -12.278 -3.423 8.115 1.00 0.00 C ATOM 221 CG LEU A 14 -13.760 -3.041 8.248 1.00 0.00 C ATOM 222 CD1 LEU A 14 -13.961 -2.042 9.378 1.00 0.00 C ATOM 223 CD2 LEU A 14 -14.309 -2.492 6.937 1.00 0.00 C ATOM 0 H LEU A 14 -11.523 -2.141 5.992 1.00 0.00 H new ATOM 0 HA LEU A 14 -11.526 -1.541 8.857 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -12.156 -4.012 7.206 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -12.014 -4.070 8.952 1.00 0.00 H new ATOM 0 HG LEU A 14 -14.317 -3.947 8.489 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -15.018 -1.786 9.454 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -13.626 -2.483 10.317 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -13.383 -1.141 9.174 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -15.360 -2.231 7.063 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -13.746 -1.604 6.650 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -14.214 -3.248 6.158 1.00 0.00 H new ATOM 235 N GLY A 15 -8.849 -2.054 7.872 1.00 0.00 N ATOM 236 CA GLY A 15 -7.484 -2.491 8.097 1.00 0.00 C ATOM 237 C GLY A 15 -6.473 -1.702 7.294 1.00 0.00 C ATOM 238 O GLY A 15 -6.621 -0.495 7.115 1.00 0.00 O ATOM 0 H GLY A 15 -8.946 -1.181 7.354 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -7.249 -2.400 9.157 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -7.399 -3.547 7.841 1.00 0.00 H new ATOM 242 N PHE A 16 -5.446 -2.393 6.811 1.00 0.00 N ATOM 243 CA PHE A 16 -4.392 -1.775 6.014 1.00 0.00 C ATOM 244 C PHE A 16 -3.428 -2.842 5.510 1.00 0.00 C ATOM 245 O PHE A 16 -3.200 -3.849 6.180 1.00 0.00 O ATOM 246 CB PHE A 16 -3.639 -0.697 6.819 1.00 0.00 C ATOM 247 CG PHE A 16 -3.048 -1.173 8.124 1.00 0.00 C ATOM 248 CD1 PHE A 16 -1.885 -1.929 8.151 1.00 0.00 C ATOM 249 CD2 PHE A 16 -3.653 -0.844 9.328 1.00 0.00 C ATOM 250 CE1 PHE A 16 -1.343 -2.352 9.349 1.00 0.00 C ATOM 251 CE2 PHE A 16 -3.113 -1.263 10.529 1.00 0.00 C ATOM 252 CZ PHE A 16 -1.958 -2.018 10.540 1.00 0.00 C ATOM 0 H PHE A 16 -5.321 -3.394 6.960 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.854 -1.282 5.158 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -2.837 -0.296 6.199 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -4.324 0.125 7.026 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.397 -2.190 7.223 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -4.557 -0.253 9.327 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.439 -2.943 9.355 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -3.595 -1.000 11.459 1.00 0.00 H new ATOM 0 HZ PHE A 16 -1.536 -2.347 11.478 1.00 0.00 H new ATOM 262 N VAL A 17 -2.871 -2.623 4.328 1.00 0.00 N ATOM 263 CA VAL A 17 -1.924 -3.567 3.747 1.00 0.00 C ATOM 264 C VAL A 17 -0.508 -3.141 4.121 1.00 0.00 C ATOM 265 O VAL A 17 -0.323 -2.220 4.916 1.00 0.00 O ATOM 266 CB VAL A 17 -2.054 -3.642 2.206 1.00 0.00 C ATOM 267 CG1 VAL A 17 -1.588 -4.994 1.681 1.00 0.00 C ATOM 268 CG2 VAL A 17 -3.482 -3.365 1.765 1.00 0.00 C ATOM 0 H VAL A 17 -3.057 -1.802 3.752 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.144 -4.558 4.144 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.409 -2.872 1.783 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.691 -5.018 0.596 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.543 -5.148 1.950 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -2.196 -5.784 2.121 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.545 -3.424 0.678 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.149 -4.104 2.208 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.777 -2.368 2.092 1.00 0.00 H new ATOM 278 N TYR A 18 0.484 -3.788 3.540 1.00 0.00 N ATOM 279 CA TYR A 18 1.868 -3.449 3.816 1.00 0.00 C ATOM 280 C TYR A 18 2.700 -3.531 2.545 1.00 0.00 C ATOM 281 O TYR A 18 2.549 -4.452 1.740 1.00 0.00 O ATOM 282 CB TYR A 18 2.448 -4.354 4.918 1.00 0.00 C ATOM 283 CG TYR A 18 2.537 -5.826 4.561 1.00 0.00 C ATOM 284 CD1 TYR A 18 3.652 -6.339 3.908 1.00 0.00 C ATOM 285 CD2 TYR A 18 1.515 -6.706 4.899 1.00 0.00 C ATOM 286 CE1 TYR A 18 3.743 -7.681 3.596 1.00 0.00 C ATOM 287 CE2 TYR A 18 1.601 -8.051 4.593 1.00 0.00 C ATOM 288 CZ TYR A 18 2.717 -8.532 3.941 1.00 0.00 C ATOM 289 OH TYR A 18 2.807 -9.876 3.635 1.00 0.00 O ATOM 0 H TYR A 18 0.358 -4.551 2.874 1.00 0.00 H new ATOM 0 HA TYR A 18 1.903 -2.422 4.179 1.00 0.00 H new ATOM 0 HB2 TYR A 18 3.446 -3.997 5.172 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.834 -4.249 5.813 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.461 -5.676 3.640 1.00 0.00 H new ATOM 0 HD2 TYR A 18 0.639 -6.332 5.409 1.00 0.00 H new ATOM 0 HE1 TYR A 18 4.615 -8.061 3.084 1.00 0.00 H new ATOM 0 HE2 TYR A 18 0.799 -8.722 4.863 1.00 0.00 H new ATOM 0 HH TYR A 18 2.001 -10.337 3.948 1.00 0.00 H new ATOM 299 N CYS A 19 3.567 -2.553 2.368 1.00 0.00 N ATOM 300 CA CYS A 19 4.431 -2.490 1.204 1.00 0.00 C ATOM 301 C CYS A 19 5.785 -3.093 1.511 1.00 0.00 C ATOM 302 O CYS A 19 6.019 -3.588 2.614 1.00 0.00 O ATOM 303 CB CYS A 19 4.610 -1.045 0.769 1.00 0.00 C ATOM 304 SG CYS A 19 3.272 -0.397 -0.282 1.00 0.00 S ATOM 0 H CYS A 19 3.693 -1.782 3.024 1.00 0.00 H new ATOM 0 HA CYS A 19 3.965 -3.059 0.400 1.00 0.00 H new ATOM 0 HB2 CYS A 19 4.691 -0.419 1.658 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.553 -0.956 0.230 1.00 0.00 H new ATOM 309 N CYS A 20 6.676 -3.046 0.533 1.00 0.00 N ATOM 310 CA CYS A 20 8.012 -3.577 0.706 1.00 0.00 C ATOM 311 C CYS A 20 8.769 -2.642 1.628 1.00 0.00 C ATOM 312 O CYS A 20 8.445 -1.454 1.684 1.00 0.00 O ATOM 313 CB CYS A 20 8.721 -3.693 -0.642 1.00 0.00 C ATOM 314 SG CYS A 20 7.644 -4.252 -2.018 1.00 0.00 S ATOM 0 H CYS A 20 6.495 -2.645 -0.387 1.00 0.00 H new ATOM 0 HA CYS A 20 7.967 -4.576 1.139 1.00 0.00 H new ATOM 0 HB2 CYS A 20 9.146 -2.723 -0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.554 -4.389 -0.542 1.00 0.00 H new ATOM 319 N PRO A 21 9.760 -3.141 2.378 1.00 0.00 N ATOM 320 CA PRO A 21 10.517 -2.307 3.303 1.00 0.00 C ATOM 321 C PRO A 21 11.035 -1.043 2.645 1.00 0.00 C ATOM 322 O PRO A 21 11.867 -1.080 1.738 1.00 0.00 O ATOM 323 CB PRO A 21 11.666 -3.196 3.742 1.00 0.00 C ATOM 324 CG PRO A 21 11.141 -4.584 3.589 1.00 0.00 C ATOM 325 CD PRO A 21 10.209 -4.543 2.406 1.00 0.00 C ATOM 0 HA PRO A 21 9.900 -1.962 4.133 1.00 0.00 H new ATOM 0 HB2 PRO A 21 12.550 -3.036 3.125 1.00 0.00 H new ATOM 0 HB3 PRO A 21 11.955 -2.992 4.773 1.00 0.00 H new ATOM 0 HG2 PRO A 21 11.952 -5.293 3.423 1.00 0.00 H new ATOM 0 HG3 PRO A 21 10.616 -4.905 4.489 1.00 0.00 H new ATOM 0 HD2 PRO A 21 10.718 -4.821 1.483 1.00 0.00 H new ATOM 0 HD3 PRO A 21 9.373 -5.231 2.529 1.00 0.00 H new ATOM 333 N GLY A 22 10.505 0.066 3.108 1.00 0.00 N ATOM 334 CA GLY A 22 10.876 1.357 2.576 1.00 0.00 C ATOM 335 C GLY A 22 9.687 2.127 2.031 1.00 0.00 C ATOM 336 O GLY A 22 9.700 3.354 2.017 1.00 0.00 O ATOM 0 H GLY A 22 9.812 0.099 3.856 1.00 0.00 H new ATOM 0 HA2 GLY A 22 11.356 1.944 3.359 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.611 1.221 1.783 1.00 0.00 H new ATOM 340 N LEU A 23 8.666 1.410 1.565 1.00 0.00 N ATOM 341 CA LEU A 23 7.484 2.047 1.002 1.00 0.00 C ATOM 342 C LEU A 23 6.265 1.828 1.895 1.00 0.00 C ATOM 343 O LEU A 23 6.179 0.823 2.608 1.00 0.00 O ATOM 344 CB LEU A 23 7.222 1.483 -0.394 1.00 0.00 C ATOM 345 CG LEU A 23 8.393 1.588 -1.371 1.00 0.00 C ATOM 346 CD1 LEU A 23 8.094 0.816 -2.645 1.00 0.00 C ATOM 347 CD2 LEU A 23 8.695 3.045 -1.688 1.00 0.00 C ATOM 0 H LEU A 23 8.636 0.390 1.567 1.00 0.00 H new ATOM 0 HA LEU A 23 7.662 3.120 0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.944 0.434 -0.298 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.365 2.002 -0.823 1.00 0.00 H new ATOM 0 HG LEU A 23 9.273 1.149 -0.901 1.00 0.00 H new ATOM 0 HD11 LEU A 23 8.938 0.902 -3.329 1.00 0.00 H new ATOM 0 HD12 LEU A 23 7.928 -0.234 -2.404 1.00 0.00 H new ATOM 0 HD13 LEU A 23 7.201 1.226 -3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 23 9.531 3.100 -2.385 1.00 0.00 H new ATOM 0 HD22 LEU A 23 7.817 3.509 -2.137 1.00 0.00 H new ATOM 0 HD23 LEU A 23 8.953 3.571 -0.769 1.00 0.00 H new ATOM 359 N ILE A 24 5.320 2.761 1.850 1.00 0.00 N ATOM 360 CA ILE A 24 4.100 2.663 2.647 1.00 0.00 C ATOM 361 C ILE A 24 2.861 2.908 1.784 1.00 0.00 C ATOM 362 O ILE A 24 2.814 3.850 0.998 1.00 0.00 O ATOM 363 CB ILE A 24 4.102 3.655 3.834 1.00 0.00 C ATOM 364 CG1 ILE A 24 4.444 5.071 3.358 1.00 0.00 C ATOM 365 CG2 ILE A 24 5.079 3.194 4.909 1.00 0.00 C ATOM 366 CD1 ILE A 24 4.369 6.118 4.450 1.00 0.00 C ATOM 0 H ILE A 24 5.375 3.597 1.268 1.00 0.00 H new ATOM 0 HA ILE A 24 4.069 1.649 3.047 1.00 0.00 H new ATOM 0 HB ILE A 24 3.102 3.678 4.266 1.00 0.00 H new ATOM 0 HG12 ILE A 24 5.449 5.070 2.937 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.762 5.349 2.554 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.069 3.902 5.738 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.784 2.209 5.270 1.00 0.00 H new ATOM 0 HG23 ILE A 24 6.083 3.141 4.489 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.624 7.094 4.037 1.00 0.00 H new ATOM 0 HD12 ILE A 24 3.358 6.149 4.856 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.071 5.866 5.245 1.00 0.00 H new ATOM 378 N CYS A 25 1.861 2.046 1.928 1.00 0.00 N ATOM 379 CA CYS A 25 0.628 2.170 1.155 1.00 0.00 C ATOM 380 C CYS A 25 -0.237 3.301 1.708 1.00 0.00 C ATOM 381 O CYS A 25 -0.408 3.422 2.921 1.00 0.00 O ATOM 382 CB CYS A 25 -0.143 0.846 1.170 1.00 0.00 C ATOM 383 SG CYS A 25 -1.607 0.812 0.077 1.00 0.00 S ATOM 0 H CYS A 25 1.878 1.255 2.571 1.00 0.00 H new ATOM 0 HA CYS A 25 0.886 2.409 0.123 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.533 0.043 0.877 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.462 0.637 2.191 1.00 0.00 H new ATOM 388 N GLY A 26 -0.766 4.133 0.817 1.00 0.00 N ATOM 389 CA GLY A 26 -1.586 5.249 1.239 1.00 0.00 C ATOM 390 C GLY A 26 -2.839 5.431 0.396 1.00 0.00 C ATOM 391 O GLY A 26 -3.781 4.645 0.505 1.00 0.00 O ATOM 0 H GLY A 26 -0.640 4.052 -0.192 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.875 5.105 2.280 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.993 6.163 1.197 1.00 0.00 H new ATOM 395 N PRO A 27 -2.883 6.485 -0.443 1.00 0.00 N ATOM 396 CA PRO A 27 -4.041 6.809 -1.303 1.00 0.00 C ATOM 397 C PRO A 27 -4.275 5.805 -2.432 1.00 0.00 C ATOM 398 O PRO A 27 -4.212 6.153 -3.610 1.00 0.00 O ATOM 399 CB PRO A 27 -3.694 8.190 -1.884 1.00 0.00 C ATOM 400 CG PRO A 27 -2.550 8.691 -1.068 1.00 0.00 C ATOM 401 CD PRO A 27 -1.808 7.473 -0.606 1.00 0.00 C ATOM 0 HA PRO A 27 -4.965 6.785 -0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.422 8.115 -2.937 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.546 8.867 -1.822 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -1.904 9.341 -1.659 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -2.903 9.278 -0.220 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -1.067 7.149 -1.336 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -1.277 7.652 0.329 1.00 0.00 H new ATOM 409 N PHE A 28 -4.540 4.563 -2.048 1.00 0.00 N ATOM 410 CA PHE A 28 -4.791 3.463 -2.984 1.00 0.00 C ATOM 411 C PHE A 28 -3.536 3.148 -3.798 1.00 0.00 C ATOM 412 O PHE A 28 -3.587 2.396 -4.764 1.00 0.00 O ATOM 413 CB PHE A 28 -6.000 3.754 -3.911 1.00 0.00 C ATOM 414 CG PHE A 28 -7.339 3.668 -3.224 1.00 0.00 C ATOM 415 CD1 PHE A 28 -7.524 4.176 -1.946 1.00 0.00 C ATOM 416 CD2 PHE A 28 -8.416 3.078 -3.865 1.00 0.00 C ATOM 417 CE1 PHE A 28 -8.755 4.094 -1.324 1.00 0.00 C ATOM 418 CE2 PHE A 28 -9.650 2.994 -3.248 1.00 0.00 C ATOM 419 CZ PHE A 28 -9.819 3.503 -1.975 1.00 0.00 C ATOM 0 H PHE A 28 -4.588 4.283 -1.068 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.047 2.583 -2.393 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -5.886 4.751 -4.337 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -5.984 3.049 -4.742 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -6.696 4.641 -1.432 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -8.290 2.678 -4.860 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -8.885 4.492 -0.329 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -10.481 2.531 -3.760 1.00 0.00 H new ATOM 0 HZ PHE A 28 -10.782 3.439 -1.490 1.00 0.00 H new ATOM 429 N VAL A 29 -2.402 3.694 -3.361 1.00 0.00 N ATOM 430 CA VAL A 29 -1.115 3.464 -4.002 1.00 0.00 C ATOM 431 C VAL A 29 -0.049 3.558 -2.932 1.00 0.00 C ATOM 432 O VAL A 29 -0.293 4.124 -1.867 1.00 0.00 O ATOM 433 CB VAL A 29 -0.782 4.485 -5.129 1.00 0.00 C ATOM 434 CG1 VAL A 29 -1.721 4.328 -6.316 1.00 0.00 C ATOM 435 CG2 VAL A 29 -0.828 5.911 -4.598 1.00 0.00 C ATOM 0 H VAL A 29 -2.353 4.310 -2.549 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.154 2.483 -4.476 1.00 0.00 H new ATOM 0 HB VAL A 29 0.231 4.276 -5.473 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -1.461 5.056 -7.085 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.628 3.321 -6.723 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.748 4.494 -5.992 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.592 6.607 -5.403 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.826 6.124 -4.215 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -0.099 6.024 -3.795 1.00 0.00 H new ATOM 445 N CYS A 30 1.112 3.014 -3.198 1.00 0.00 N ATOM 446 CA CYS A 30 2.195 3.052 -2.240 1.00 0.00 C ATOM 447 C CYS A 30 3.031 4.312 -2.456 1.00 0.00 C ATOM 448 O CYS A 30 3.084 4.850 -3.564 1.00 0.00 O ATOM 449 CB CYS A 30 3.058 1.800 -2.384 1.00 0.00 C ATOM 450 SG CYS A 30 4.012 1.387 -0.895 1.00 0.00 S ATOM 0 H CYS A 30 1.335 2.538 -4.072 1.00 0.00 H new ATOM 0 HA CYS A 30 1.786 3.076 -1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.417 0.956 -2.638 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.747 1.939 -3.217 1.00 0.00 H new ATOM 455 N VAL A 31 3.677 4.789 -1.410 1.00 0.00 N ATOM 456 CA VAL A 31 4.501 5.979 -1.506 1.00 0.00 C ATOM 457 C VAL A 31 5.781 5.789 -0.707 1.00 0.00 C ATOM 458 O VAL A 31 5.839 4.833 0.090 1.00 0.00 O ATOM 459 CB VAL A 31 3.770 7.250 -1.006 1.00 0.00 C ATOM 460 CG1 VAL A 31 2.597 7.600 -1.910 1.00 0.00 C ATOM 461 CG2 VAL A 31 3.300 7.078 0.430 1.00 0.00 C ATOM 462 OXT VAL A 31 6.725 6.586 -0.907 1.00 0.00 O ATOM 0 H VAL A 31 3.647 4.369 -0.481 1.00 0.00 H new ATOM 0 HA VAL A 31 4.730 6.123 -2.562 1.00 0.00 H new ATOM 0 HB VAL A 31 4.482 8.074 -1.038 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.103 8.496 -1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.959 7.782 -2.922 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.887 6.773 -1.922 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.790 7.984 0.757 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.613 6.234 0.489 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.159 6.893 1.074 1.00 0.00 H new TER 472 VAL A 31