USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 206 hydrogens (11 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 NoAdj-H: A 18 NAL H2 : A 18 NAL N : A 17 GLN C :(H bumps) USER MOD Set 1.1: A 1 VAL N :NH3+ -169:sc= 1.03 (180deg=0.721) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 16 SER OG : rot -41:sc= 1.67 USER MOD Set 2.2: A 17 GLN : amide:sc= 1.2 K(o=5.2,f=-8.3!) USER MOD Set 2.3: A 26 LYS NZ :NH3+ 180:sc= 2.29 (180deg=0.8) USER MOD Single : A 11 SER OG : rot 180:sc= 0.013 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 2.06 (180deg=1.86) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.271 -0.820 6.170 1.00 0.00 N ATOM 2 CA VAL A 1 2.682 -0.451 6.446 1.00 0.00 C ATOM 3 C VAL A 1 3.608 -1.103 5.428 1.00 0.00 C ATOM 4 O VAL A 1 3.179 -2.006 4.718 1.00 0.00 O ATOM 5 CB VAL A 1 3.106 -0.780 7.890 1.00 0.00 C ATOM 6 CG1 VAL A 1 2.317 0.081 8.882 1.00 0.00 C ATOM 7 CG2 VAL A 1 2.933 -2.264 8.245 1.00 0.00 C ATOM 0 H1 VAL A 1 0.638 -0.229 6.746 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.063 -0.669 5.162 1.00 0.00 H new ATOM 0 H3 VAL A 1 1.121 -1.821 6.408 1.00 0.00 H new ATOM 0 HA VAL A 1 2.764 0.631 6.345 1.00 0.00 H new ATOM 0 HB VAL A 1 4.170 -0.555 7.959 1.00 0.00 H new ATOM 0 HG11 VAL A 1 2.625 -0.161 9.899 1.00 0.00 H new ATOM 0 HG12 VAL A 1 2.512 1.135 8.684 1.00 0.00 H new ATOM 0 HG13 VAL A 1 1.251 -0.118 8.769 1.00 0.00 H new ATOM 0 HG21 VAL A 1 3.249 -2.431 9.275 1.00 0.00 H new ATOM 0 HG22 VAL A 1 1.885 -2.544 8.137 1.00 0.00 H new ATOM 0 HG23 VAL A 1 3.542 -2.872 7.576 1.00 0.00 H new ATOM 19 N GLY A 2 4.837 -0.590 5.321 1.00 0.00 N ATOM 20 CA GLY A 2 5.648 -0.738 4.113 1.00 0.00 C ATOM 21 C GLY A 2 5.270 0.367 3.128 1.00 0.00 C ATOM 22 O GLY A 2 4.154 0.381 2.616 1.00 0.00 O ATOM 0 H GLY A 2 5.294 -0.064 6.066 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.708 -0.677 4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.481 -1.717 3.664 1.00 0.00 H new ATOM 26 N GLU A 3 6.152 1.349 2.938 1.00 0.00 N ATOM 27 CA GLU A 3 5.979 2.401 1.929 1.00 0.00 C ATOM 28 C GLU A 3 5.857 1.807 0.510 1.00 0.00 C ATOM 29 O GLU A 3 6.452 0.767 0.218 1.00 0.00 O ATOM 30 CB GLU A 3 7.111 3.439 2.069 1.00 0.00 C ATOM 31 CG GLU A 3 8.485 3.031 1.494 1.00 0.00 C ATOM 32 CD GLU A 3 8.690 3.378 0.010 1.00 0.00 C ATOM 33 OE1 GLU A 3 7.841 4.071 -0.590 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.749 3.035 -0.562 1.00 0.00 O ATOM 0 H GLU A 3 7.011 1.440 3.481 1.00 0.00 H new ATOM 0 HA GLU A 3 5.038 2.923 2.101 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.794 4.360 1.579 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.237 3.668 3.127 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.267 3.517 2.078 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.613 1.956 1.623 1.00 0.00 H new ATOM 41 N CYS A 4 5.071 2.439 -0.370 1.00 0.00 N ATOM 42 CA CYS A 4 4.854 1.949 -1.732 1.00 0.00 C ATOM 43 C CYS A 4 6.109 2.154 -2.595 1.00 0.00 C ATOM 44 O CYS A 4 6.276 3.215 -3.198 1.00 0.00 O ATOM 45 CB CYS A 4 3.615 2.591 -2.370 1.00 0.00 C ATOM 46 SG CYS A 4 2.115 2.537 -1.360 1.00 0.00 S ATOM 0 H CYS A 4 4.570 3.302 -0.157 1.00 0.00 H new ATOM 0 HA CYS A 4 4.664 0.877 -1.675 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.842 3.632 -2.600 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.414 2.092 -3.318 1.00 0.00 H new ATOM 51 N VAL A 5 6.971 1.130 -2.668 1.00 0.00 N ATOM 52 CA VAL A 5 8.341 1.126 -3.207 1.00 0.00 C ATOM 53 C VAL A 5 8.368 1.622 -4.657 1.00 0.00 C ATOM 54 O VAL A 5 8.182 0.868 -5.619 1.00 0.00 O ATOM 55 CB VAL A 5 9.021 -0.249 -3.033 1.00 0.00 C ATOM 56 CG1 VAL A 5 10.489 -0.195 -3.482 1.00 0.00 C ATOM 57 CG2 VAL A 5 8.998 -0.708 -1.567 1.00 0.00 C ATOM 0 H VAL A 5 6.708 0.207 -2.324 1.00 0.00 H new ATOM 0 HA VAL A 5 8.932 1.832 -2.623 1.00 0.00 H new ATOM 0 HB VAL A 5 8.460 -0.952 -3.649 1.00 0.00 H new ATOM 0 HG11 VAL A 5 10.946 -1.176 -3.350 1.00 0.00 H new ATOM 0 HG12 VAL A 5 10.538 0.089 -4.533 1.00 0.00 H new ATOM 0 HG13 VAL A 5 11.026 0.540 -2.882 1.00 0.00 H new ATOM 0 HG21 VAL A 5 9.485 -1.679 -1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 5 9.527 0.018 -0.950 1.00 0.00 H new ATOM 0 HG23 VAL A 5 7.965 -0.789 -1.227 1.00 0.00 H new ATOM 67 N ARG A 6 8.520 2.944 -4.782 1.00 0.00 N ATOM 68 CA ARG A 6 8.269 3.791 -5.957 1.00 0.00 C ATOM 69 C ARG A 6 7.022 3.342 -6.743 1.00 0.00 C ATOM 70 O ARG A 6 7.044 3.263 -7.972 1.00 0.00 O ATOM 71 CB ARG A 6 9.562 3.952 -6.787 1.00 0.00 C ATOM 72 CG ARG A 6 10.835 4.323 -5.991 1.00 0.00 C ATOM 73 CD ARG A 6 10.905 5.732 -5.359 1.00 0.00 C ATOM 74 NE ARG A 6 9.852 6.030 -4.363 1.00 0.00 N ATOM 75 CZ ARG A 6 9.585 5.407 -3.219 1.00 0.00 C ATOM 76 NH1 ARG A 6 10.351 4.463 -2.730 1.00 0.00 N ATOM 77 NH2 ARG A 6 8.477 5.687 -2.581 1.00 0.00 N ATOM 0 H ARG A 6 8.851 3.500 -3.994 1.00 0.00 H new ATOM 0 HA ARG A 6 8.007 4.797 -5.630 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.748 3.018 -7.318 1.00 0.00 H new ATOM 0 HB3 ARG A 6 9.393 4.720 -7.542 1.00 0.00 H new ATOM 0 HG2 ARG A 6 10.956 3.591 -5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.691 4.212 -6.657 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.878 5.850 -4.882 1.00 0.00 H new ATOM 0 HD3 ARG A 6 10.849 6.473 -6.156 1.00 0.00 H new ATOM 0 HE ARG A 6 9.248 6.822 -4.584 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.192 4.178 -3.231 1.00 0.00 H new ATOM 0 HH12 ARG A 6 10.106 4.013 -1.848 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.829 6.377 -2.962 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.261 5.216 -1.703 1.00 0.00 H new ATOM 91 N GLY A 7 5.966 2.992 -5.995 1.00 0.00 N ATOM 92 CA GLY A 7 4.655 2.518 -6.444 1.00 0.00 C ATOM 93 C GLY A 7 4.348 1.032 -6.187 1.00 0.00 C ATOM 94 O GLY A 7 3.190 0.645 -6.316 1.00 0.00 O ATOM 0 H GLY A 7 6.014 3.038 -4.977 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.887 3.117 -5.954 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.570 2.706 -7.514 1.00 0.00 H new ATOM 98 N ARG A 8 5.334 0.189 -5.833 1.00 0.00 N ATOM 99 CA ARG A 8 5.159 -1.263 -5.644 1.00 0.00 C ATOM 100 C ARG A 8 4.777 -1.613 -4.202 1.00 0.00 C ATOM 101 O ARG A 8 5.065 -0.852 -3.283 1.00 0.00 O ATOM 102 CB ARG A 8 6.463 -1.979 -6.028 1.00 0.00 C ATOM 103 CG ARG A 8 6.794 -1.845 -7.522 1.00 0.00 C ATOM 104 CD ARG A 8 8.310 -1.904 -7.787 1.00 0.00 C ATOM 105 NE ARG A 8 8.647 -1.264 -9.073 1.00 0.00 N ATOM 106 CZ ARG A 8 8.562 0.038 -9.329 1.00 0.00 C ATOM 107 NH1 ARG A 8 8.334 0.914 -8.380 1.00 0.00 N ATOM 108 NH2 ARG A 8 8.682 0.490 -10.553 1.00 0.00 N ATOM 0 H ARG A 8 6.291 0.502 -5.667 1.00 0.00 H new ATOM 0 HA ARG A 8 4.342 -1.593 -6.285 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.284 -1.570 -5.440 1.00 0.00 H new ATOM 0 HB3 ARG A 8 6.382 -3.035 -5.771 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.298 -2.642 -8.076 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.397 -0.902 -7.898 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.844 -1.406 -6.978 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.641 -2.942 -7.796 1.00 0.00 H new ATOM 0 HE ARG A 8 8.972 -1.870 -9.827 1.00 0.00 H new ATOM 0 HH11 ARG A 8 8.217 0.602 -7.416 1.00 0.00 H new ATOM 0 HH12 ARG A 8 8.274 1.907 -8.606 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.843 -0.159 -11.323 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.615 1.491 -10.736 1.00 0.00 H new ATOM 122 N CYS A 9 4.202 -2.800 -3.994 1.00 0.00 N ATOM 123 CA CYS A 9 3.851 -3.331 -2.682 1.00 0.00 C ATOM 124 C CYS A 9 4.140 -4.844 -2.598 1.00 0.00 C ATOM 125 O CYS A 9 4.279 -5.488 -3.640 1.00 0.00 O ATOM 126 CB CYS A 9 2.370 -3.027 -2.409 1.00 0.00 C ATOM 127 SG CYS A 9 2.015 -1.295 -2.023 1.00 0.00 S ATOM 0 H CYS A 9 3.963 -3.433 -4.757 1.00 0.00 H new ATOM 0 HA CYS A 9 4.464 -2.852 -1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.786 -3.318 -3.282 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.032 -3.647 -1.579 1.00 0.00 H new ATOM 132 N PRO A 10 4.233 -5.416 -1.378 1.00 0.00 N ATOM 133 CA PRO A 10 4.403 -6.853 -1.149 1.00 0.00 C ATOM 134 C PRO A 10 3.308 -7.745 -1.762 1.00 0.00 C ATOM 135 O PRO A 10 2.235 -7.282 -2.149 1.00 0.00 O ATOM 136 CB PRO A 10 4.435 -7.031 0.374 1.00 0.00 C ATOM 137 CG PRO A 10 4.876 -5.670 0.900 1.00 0.00 C ATOM 138 CD PRO A 10 4.282 -4.697 -0.113 1.00 0.00 C ATOM 0 HA PRO A 10 5.317 -7.177 -1.646 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.456 -7.310 0.763 1.00 0.00 H new ATOM 0 HB3 PRO A 10 5.131 -7.817 0.669 1.00 0.00 H new ATOM 0 HG2 PRO A 10 4.498 -5.485 1.906 1.00 0.00 H new ATOM 0 HG3 PRO A 10 5.962 -5.589 0.948 1.00 0.00 H new ATOM 0 HD2 PRO A 10 3.286 -4.376 0.192 1.00 0.00 H new ATOM 0 HD3 PRO A 10 4.895 -3.799 -0.198 1.00 0.00 H new ATOM 146 N SER A 11 3.574 -9.056 -1.772 1.00 0.00 N ATOM 147 CA SER A 11 2.752 -10.137 -2.323 1.00 0.00 C ATOM 148 C SER A 11 1.259 -10.020 -1.989 1.00 0.00 C ATOM 149 O SER A 11 0.835 -10.326 -0.876 1.00 0.00 O ATOM 150 CB SER A 11 3.302 -11.483 -1.835 1.00 0.00 C ATOM 151 OG SER A 11 4.684 -11.572 -2.124 1.00 0.00 O ATOM 0 H SER A 11 4.437 -9.415 -1.363 1.00 0.00 H new ATOM 0 HA SER A 11 2.816 -10.061 -3.408 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.139 -11.585 -0.762 1.00 0.00 H new ATOM 0 HB3 SER A 11 2.767 -12.301 -2.318 1.00 0.00 H new ATOM 0 HG SER A 11 5.029 -12.433 -1.808 1.00 0.00 H new ATOM 157 N GLY A 12 0.458 -9.575 -2.964 1.00 0.00 N ATOM 158 CA GLY A 12 -0.997 -9.458 -2.839 1.00 0.00 C ATOM 159 C GLY A 12 -1.485 -8.232 -2.058 1.00 0.00 C ATOM 160 O GLY A 12 -2.682 -8.146 -1.779 1.00 0.00 O ATOM 0 H GLY A 12 0.809 -9.282 -3.876 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -1.431 -9.429 -3.838 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.378 -10.355 -2.352 1.00 0.00 H new ATOM 164 N MET A 13 -0.597 -7.301 -1.688 1.00 0.00 N ATOM 165 CA MET A 13 -0.974 -6.008 -1.112 1.00 0.00 C ATOM 166 C MET A 13 -1.310 -4.974 -2.194 1.00 0.00 C ATOM 167 O MET A 13 -0.955 -5.121 -3.363 1.00 0.00 O ATOM 168 CB MET A 13 0.157 -5.471 -0.222 1.00 0.00 C ATOM 169 CG MET A 13 0.494 -6.399 0.944 1.00 0.00 C ATOM 170 SD MET A 13 1.439 -5.583 2.256 1.00 0.00 S ATOM 171 CE MET A 13 1.632 -6.981 3.391 1.00 0.00 C ATOM 0 H MET A 13 0.411 -7.427 -1.781 1.00 0.00 H new ATOM 0 HA MET A 13 -1.869 -6.171 -0.512 1.00 0.00 H new ATOM 0 HB2 MET A 13 1.050 -5.322 -0.830 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.129 -4.495 0.169 1.00 0.00 H new ATOM 0 HG2 MET A 13 -0.431 -6.795 1.364 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.064 -7.249 0.570 1.00 0.00 H new ATOM 0 HE1 MET A 13 2.196 -6.663 4.268 1.00 0.00 H new ATOM 0 HE2 MET A 13 0.649 -7.336 3.701 1.00 0.00 H new ATOM 0 HE3 MET A 13 2.167 -7.787 2.888 1.00 0.00 H new ATOM 181 N CYS A 14 -1.933 -3.876 -1.764 1.00 0.00 N ATOM 182 CA CYS A 14 -2.190 -2.677 -2.554 1.00 0.00 C ATOM 183 C CYS A 14 -1.596 -1.453 -1.849 1.00 0.00 C ATOM 184 O CYS A 14 -1.506 -1.432 -0.618 1.00 0.00 O ATOM 185 CB CYS A 14 -3.701 -2.484 -2.703 1.00 0.00 C ATOM 186 SG CYS A 14 -4.618 -3.695 -3.697 1.00 0.00 S ATOM 0 H CYS A 14 -2.288 -3.797 -0.811 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.730 -2.789 -3.536 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.137 -2.473 -1.704 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.871 -1.498 -3.136 1.00 0.00 H new ATOM 191 N CYS A 15 -1.235 -0.421 -2.619 1.00 0.00 N ATOM 192 CA CYS A 15 -0.841 0.882 -2.084 1.00 0.00 C ATOM 193 C CYS A 15 -2.067 1.662 -1.578 1.00 0.00 C ATOM 194 O CYS A 15 -3.175 1.467 -2.072 1.00 0.00 O ATOM 195 CB CYS A 15 -0.111 1.665 -3.185 1.00 0.00 C ATOM 196 SG CYS A 15 0.660 3.201 -2.612 1.00 0.00 S ATOM 0 H CYS A 15 -1.209 -0.469 -3.638 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.174 0.740 -1.233 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.657 1.027 -3.622 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.819 1.901 -3.979 1.00 0.00 H new ATOM 201 N SER A 16 -1.867 2.581 -0.624 1.00 0.00 N ATOM 202 CA SER A 16 -2.914 3.477 -0.120 1.00 0.00 C ATOM 203 C SER A 16 -2.491 4.945 0.003 1.00 0.00 C ATOM 204 O SER A 16 -1.334 5.298 -0.235 1.00 0.00 O ATOM 205 CB SER A 16 -3.465 2.936 1.193 1.00 0.00 C ATOM 206 OG SER A 16 -2.547 3.108 2.263 1.00 0.00 O ATOM 0 H SER A 16 -0.962 2.724 -0.176 1.00 0.00 H new ATOM 0 HA SER A 16 -3.703 3.487 -0.872 1.00 0.00 H new ATOM 0 HB2 SER A 16 -4.400 3.444 1.431 1.00 0.00 H new ATOM 0 HB3 SER A 16 -3.697 1.877 1.080 1.00 0.00 H new ATOM 0 HG SER A 16 -1.640 2.903 1.952 1.00 0.00 H new ATOM 212 N GLN A 17 -3.452 5.814 0.357 1.00 0.00 N ATOM 213 CA GLN A 17 -3.439 7.249 0.040 1.00 0.00 C ATOM 214 C GLN A 17 -2.303 8.058 0.687 1.00 0.00 C ATOM 215 O GLN A 17 -2.002 9.156 0.232 1.00 0.00 O ATOM 216 CB GLN A 17 -4.813 7.873 0.361 1.00 0.00 C ATOM 217 CG GLN A 17 -5.168 7.974 1.855 1.00 0.00 C ATOM 218 CD GLN A 17 -5.889 6.744 2.396 1.00 0.00 C ATOM 219 OE1 GLN A 17 -5.314 5.675 2.591 1.00 0.00 O ATOM 220 NE2 GLN A 17 -7.173 6.859 2.665 1.00 0.00 N ATOM 0 H GLN A 17 -4.278 5.530 0.884 1.00 0.00 H new ATOM 0 HA GLN A 17 -3.236 7.307 -1.029 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -4.846 8.874 -0.070 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.584 7.285 -0.138 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.254 8.130 2.427 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.796 8.851 2.012 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -7.650 7.746 2.503 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.690 6.061 3.035 1.00 0.00 H new HETATM 229 C1 NAL A 18 -2.991 7.348 4.921 1.00 0.00 C HETATM 230 C2 NAL A 18 -2.105 8.331 4.444 1.00 0.00 C HETATM 231 C3 NAL A 18 -2.535 9.671 4.352 1.00 0.00 C HETATM 232 C4 NAL A 18 -3.849 10.029 4.710 1.00 0.00 C HETATM 233 C4A NAL A 18 -4.742 9.043 5.168 1.00 0.00 C HETATM 234 C5 NAL A 18 -6.074 9.374 5.481 1.00 0.00 C HETATM 235 C6 NAL A 18 -6.958 8.381 5.935 1.00 0.00 C HETATM 236 C7 NAL A 18 -6.519 7.051 6.060 1.00 0.00 C HETATM 237 C8 NAL A 18 -5.195 6.712 5.722 1.00 0.00 C HETATM 238 C8A NAL A 18 -4.302 7.704 5.283 1.00 0.00 C HETATM 239 C9 NAL A 18 -0.725 7.935 3.945 1.00 0.00 C HETATM 240 CA NAL A 18 -0.540 8.138 2.432 1.00 0.00 C HETATM 241 C NAL A 18 0.825 7.630 1.938 1.00 0.00 C HETATM 242 N NAL A 18 -1.665 7.515 1.728 1.00 0.00 N HETATM 243 O NAL A 18 1.847 7.978 2.522 1.00 0.00 O HETATM 0 HA NAL A 18 -0.540 9.206 2.212 1.00 0.00 H new HETATM 0 H92 NAL A 18 0.027 8.519 4.477 1.00 0.00 H new HETATM 0 H91 NAL A 18 -0.546 6.888 4.188 1.00 0.00 H new HETATM 0 H8 NAL A 18 -4.862 5.677 5.801 1.00 0.00 H new HETATM 0 H7 NAL A 18 -7.204 6.282 6.419 1.00 0.00 H new HETATM 0 H6 NAL A 18 -7.985 8.642 6.191 1.00 0.00 H new HETATM 0 H5 NAL A 18 -6.420 10.402 5.371 1.00 0.00 H new HETATM 0 H4 NAL A 18 -4.173 11.067 4.633 1.00 0.00 H new HETATM 0 H3 NAL A 18 -1.844 10.437 4.000 1.00 0.00 H new HETATM 0 H1 NAL A 18 -2.662 6.313 5.010 1.00 0.00 H new HETATM 0 H NAL A 18 -2.401 7.046 2.257 1.00 0.00 H new ATOM 255 N GLY A 19 0.851 6.793 0.887 1.00 0.00 N ATOM 256 CA GLY A 19 2.074 6.219 0.327 1.00 0.00 C ATOM 257 C GLY A 19 2.485 4.894 0.974 1.00 0.00 C ATOM 258 O GLY A 19 3.656 4.534 0.898 1.00 0.00 O ATOM 0 H GLY A 19 0.006 6.495 0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.935 6.063 -0.743 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.887 6.936 0.441 1.00 0.00 H new ATOM 262 N TYR A 20 1.543 4.170 1.601 1.00 0.00 N ATOM 263 CA TYR A 20 1.816 2.932 2.341 1.00 0.00 C ATOM 264 C TYR A 20 0.897 1.780 1.923 1.00 0.00 C ATOM 265 O TYR A 20 -0.307 1.967 1.711 1.00 0.00 O ATOM 266 CB TYR A 20 1.722 3.186 3.851 1.00 0.00 C ATOM 267 CG TYR A 20 2.873 4.012 4.394 1.00 0.00 C ATOM 268 CD1 TYR A 20 2.781 5.416 4.432 1.00 0.00 C ATOM 269 CD2 TYR A 20 4.052 3.374 4.823 1.00 0.00 C ATOM 270 CE1 TYR A 20 3.870 6.187 4.877 1.00 0.00 C ATOM 271 CE2 TYR A 20 5.144 4.138 5.277 1.00 0.00 C ATOM 272 CZ TYR A 20 5.057 5.548 5.299 1.00 0.00 C ATOM 273 OH TYR A 20 6.122 6.279 5.721 1.00 0.00 O ATOM 0 H TYR A 20 0.558 4.434 1.607 1.00 0.00 H new ATOM 0 HA TYR A 20 2.832 2.624 2.092 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.784 3.696 4.069 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.693 2.229 4.372 1.00 0.00 H new ATOM 0 HD1 TYR A 20 1.870 5.904 4.118 1.00 0.00 H new ATOM 0 HD2 TYR A 20 4.119 2.296 4.804 1.00 0.00 H new ATOM 0 HE1 TYR A 20 3.799 7.264 4.896 1.00 0.00 H new ATOM 0 HE2 TYR A 20 6.047 3.647 5.608 1.00 0.00 H new ATOM 0 HH TYR A 20 6.852 5.677 5.975 1.00 0.00 H new ATOM 283 N CYS A 21 1.495 0.590 1.833 1.00 0.00 N ATOM 284 CA CYS A 21 0.903 -0.667 1.391 1.00 0.00 C ATOM 285 C CYS A 21 0.064 -1.363 2.468 1.00 0.00 C ATOM 286 O CYS A 21 0.273 -1.157 3.666 1.00 0.00 O ATOM 287 CB CYS A 21 2.049 -1.605 0.993 1.00 0.00 C ATOM 288 SG CYS A 21 3.106 -0.985 -0.335 1.00 0.00 S ATOM 0 H CYS A 21 2.476 0.475 2.086 1.00 0.00 H new ATOM 0 HA CYS A 21 0.231 -0.441 0.563 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.666 -1.795 1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.627 -2.562 0.686 1.00 0.00 H new ATOM 293 N GLY A 22 -0.832 -2.259 2.038 1.00 0.00 N ATOM 294 CA GLY A 22 -1.560 -3.175 2.919 1.00 0.00 C ATOM 295 C GLY A 22 -2.641 -3.997 2.207 1.00 0.00 C ATOM 296 O GLY A 22 -2.689 -4.059 0.977 1.00 0.00 O ATOM 0 H GLY A 22 -1.074 -2.368 1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.849 -3.856 3.386 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.024 -2.600 3.720 1.00 0.00 H new ATOM 300 N LYS A 23 -3.509 -4.638 3.004 1.00 0.00 N ATOM 301 CA LYS A 23 -4.654 -5.455 2.568 1.00 0.00 C ATOM 302 C LYS A 23 -5.940 -5.032 3.286 1.00 0.00 C ATOM 303 O LYS A 23 -5.890 -4.315 4.284 1.00 0.00 O ATOM 304 CB LYS A 23 -4.358 -6.951 2.792 1.00 0.00 C ATOM 305 CG LYS A 23 -3.205 -7.420 1.892 1.00 0.00 C ATOM 306 CD LYS A 23 -3.137 -8.937 1.646 1.00 0.00 C ATOM 307 CE LYS A 23 -4.373 -9.542 0.958 1.00 0.00 C ATOM 308 NZ LYS A 23 -4.836 -8.731 -0.189 1.00 0.00 N ATOM 0 H LYS A 23 -3.428 -4.599 4.020 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.807 -5.291 1.501 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.102 -7.123 3.838 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.252 -7.539 2.582 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.290 -6.916 0.929 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.264 -7.099 2.338 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.259 -9.152 1.036 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.991 -9.438 2.603 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -4.137 -10.549 0.615 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.181 -9.633 1.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -5.558 -9.260 -0.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.245 -7.840 0.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.031 -8.522 -0.814 1.00 0.00 H new ATOM 322 N GLY A 24 -7.090 -5.479 2.778 1.00 0.00 N ATOM 323 CA GLY A 24 -8.405 -5.096 3.294 1.00 0.00 C ATOM 324 C GLY A 24 -8.872 -3.702 2.828 1.00 0.00 C ATOM 325 O GLY A 24 -8.174 -3.036 2.054 1.00 0.00 O ATOM 0 H GLY A 24 -7.135 -6.124 1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -9.139 -5.839 2.981 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.378 -5.115 4.383 1.00 0.00 H new ATOM 329 N PRO A 25 -10.061 -3.245 3.276 1.00 0.00 N ATOM 330 CA PRO A 25 -10.728 -2.033 2.785 1.00 0.00 C ATOM 331 C PRO A 25 -9.891 -0.747 2.790 1.00 0.00 C ATOM 332 O PRO A 25 -10.040 0.074 1.891 1.00 0.00 O ATOM 333 CB PRO A 25 -11.978 -1.876 3.656 1.00 0.00 C ATOM 334 CG PRO A 25 -12.324 -3.317 4.018 1.00 0.00 C ATOM 335 CD PRO A 25 -10.950 -3.966 4.179 1.00 0.00 C ATOM 0 HA PRO A 25 -10.943 -2.167 1.725 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -11.780 -1.273 4.542 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -12.789 -1.389 3.115 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -12.908 -3.374 4.936 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -12.910 -3.800 3.237 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.602 -3.894 5.210 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.987 -5.026 3.928 1.00 0.00 H new ATOM 343 N LYS A 26 -8.982 -0.583 3.762 1.00 0.00 N ATOM 344 CA LYS A 26 -8.092 0.587 3.877 1.00 0.00 C ATOM 345 C LYS A 26 -7.059 0.685 2.737 1.00 0.00 C ATOM 346 O LYS A 26 -6.433 1.734 2.582 1.00 0.00 O ATOM 347 CB LYS A 26 -7.393 0.573 5.259 1.00 0.00 C ATOM 348 CG LYS A 26 -7.484 1.887 6.061 1.00 0.00 C ATOM 349 CD LYS A 26 -6.782 3.105 5.436 1.00 0.00 C ATOM 350 CE LYS A 26 -5.259 2.929 5.298 1.00 0.00 C ATOM 351 NZ LYS A 26 -4.800 3.373 3.966 1.00 0.00 N ATOM 0 H LYS A 26 -8.840 -1.269 4.503 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.715 1.477 3.787 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.826 -0.229 5.858 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.341 0.329 5.112 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.537 2.132 6.202 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.061 1.716 7.051 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.209 3.295 4.451 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.985 3.985 6.047 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.750 3.502 6.073 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.994 1.883 5.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.770 3.246 3.893 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.271 2.808 3.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.035 4.378 3.835 1.00 0.00 H new ATOM 365 N TYR A 27 -6.846 -0.383 1.961 1.00 0.00 N ATOM 366 CA TYR A 27 -5.763 -0.471 0.973 1.00 0.00 C ATOM 367 C TYR A 27 -6.205 -1.098 -0.354 1.00 0.00 C ATOM 368 O TYR A 27 -5.876 -0.584 -1.415 1.00 0.00 O ATOM 369 CB TYR A 27 -4.609 -1.302 1.559 1.00 0.00 C ATOM 370 CG TYR A 27 -4.023 -0.825 2.877 1.00 0.00 C ATOM 371 CD1 TYR A 27 -4.540 -1.301 4.098 1.00 0.00 C ATOM 372 CD2 TYR A 27 -2.904 0.026 2.887 1.00 0.00 C ATOM 373 CE1 TYR A 27 -3.943 -0.938 5.321 1.00 0.00 C ATOM 374 CE2 TYR A 27 -2.318 0.417 4.105 1.00 0.00 C ATOM 375 CZ TYR A 27 -2.823 -0.078 5.325 1.00 0.00 C ATOM 376 OH TYR A 27 -2.209 0.256 6.493 1.00 0.00 O ATOM 0 H TYR A 27 -7.427 -1.221 2.001 1.00 0.00 H new ATOM 0 HA TYR A 27 -5.447 0.550 0.757 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -4.961 -2.325 1.694 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -3.806 -1.336 0.822 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.403 -1.951 4.096 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -2.492 0.382 1.954 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.340 -1.316 6.252 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -1.480 1.098 4.106 1.00 0.00 H new ATOM 0 HH TYR A 27 -1.456 0.855 6.307 1.00 0.00 H new ATOM 386 N CYS A 28 -6.888 -2.246 -0.288 1.00 0.00 N ATOM 387 CA CYS A 28 -6.966 -3.224 -1.374 1.00 0.00 C ATOM 388 C CYS A 28 -8.368 -3.819 -1.581 1.00 0.00 C ATOM 389 O CYS A 28 -8.560 -4.632 -2.489 1.00 0.00 O ATOM 390 CB CYS A 28 -5.944 -4.327 -1.029 1.00 0.00 C ATOM 391 SG CYS A 28 -5.106 -5.184 -2.391 1.00 0.00 S ATOM 0 H CYS A 28 -7.413 -2.525 0.541 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.742 -2.730 -2.320 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.177 -3.882 -0.395 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.457 -5.079 -0.429 1.00 0.00 H new ATOM 396 N GLY A 29 -9.336 -3.479 -0.719 1.00 0.00 N ATOM 397 CA GLY A 29 -10.629 -4.160 -0.610 1.00 0.00 C ATOM 398 C GLY A 29 -10.486 -5.471 0.165 1.00 0.00 C ATOM 399 O GLY A 29 -11.027 -5.603 1.259 1.00 0.00 O ATOM 0 H GLY A 29 -9.237 -2.704 -0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.346 -3.511 -0.107 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -11.025 -4.362 -1.605 1.00 0.00 H new ATOM 403 N ARG A 30 -9.701 -6.405 -0.390 1.00 0.00 N ATOM 404 CA ARG A 30 -9.218 -7.632 0.257 1.00 0.00 C ATOM 405 C ARG A 30 -7.733 -7.865 -0.046 1.00 0.00 C ATOM 406 O ARG A 30 -6.901 -7.229 0.638 1.00 0.00 O ATOM 407 CB ARG A 30 -10.176 -8.836 0.031 1.00 0.00 C ATOM 408 CG ARG A 30 -11.123 -8.882 -1.198 1.00 0.00 C ATOM 409 CD ARG A 30 -10.544 -9.517 -2.473 1.00 0.00 C ATOM 410 NE ARG A 30 -9.270 -8.903 -2.841 1.00 0.00 N ATOM 411 CZ ARG A 30 -9.068 -7.735 -3.418 1.00 0.00 C ATOM 412 NH1 ARG A 30 -9.980 -7.092 -4.102 1.00 0.00 N ATOM 413 NH2 ARG A 30 -7.920 -7.155 -3.203 1.00 0.00 N ATOM 414 OXT ARG A 30 -7.375 -8.595 -1.003 1.00 0.00 O ATOM 0 H ARG A 30 -9.369 -6.320 -1.351 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.251 -7.507 1.339 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.558 -9.733 -0.008 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.802 -8.918 0.920 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -12.022 -9.432 -0.918 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -11.432 -7.863 -1.432 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.403 -10.587 -2.317 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.254 -9.405 -3.292 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.434 -9.445 -2.625 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.911 -7.493 -4.213 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.759 -6.190 -4.524 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.224 -7.606 -2.610 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -7.718 -6.250 -3.628 1.00 0.00 H new TER 428 ARG A 30