USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 186 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 16 GLN : amide:sc= -4.39! C(o=-4.4!,f=-9.7!) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 62:sc= 1.17 USER MOD Single : A 8 GLN : amide:sc= -0.892 K(o=-0.89,f=-0.092) USER MOD Single : A 9 MET CE :methyl 152:sc= 0 (180deg=-0.55) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.126 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -162:sc= -1.36! (180deg=-1.63!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.106 3.056 12.049 1.00 0.00 N ATOM 2 CA LYS A 1 -4.720 1.683 11.776 1.00 0.00 C ATOM 3 C LYS A 1 -5.420 1.204 10.503 1.00 0.00 C ATOM 4 O LYS A 1 -6.637 1.032 10.486 1.00 0.00 O ATOM 5 CB LYS A 1 -4.989 0.798 12.996 1.00 0.00 C ATOM 6 CG LYS A 1 -3.773 0.755 13.922 1.00 0.00 C ATOM 7 CD LYS A 1 -3.410 -0.687 14.283 1.00 0.00 C ATOM 8 CE LYS A 1 -2.251 -0.727 15.283 1.00 0.00 C ATOM 9 NZ LYS A 1 -1.607 -2.059 15.276 1.00 0.00 N ATOM 0 H1 LYS A 1 -4.632 3.385 12.914 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.827 3.661 11.250 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.137 3.108 12.179 1.00 0.00 H new ATOM 0 HA LYS A 1 -3.647 1.618 11.594 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.853 1.178 13.542 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.237 -0.212 12.669 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.924 1.237 13.436 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.983 1.319 14.831 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.279 -1.189 14.708 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.136 -1.234 13.381 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -1.518 0.039 15.030 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.618 -0.499 16.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.823 -2.069 15.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -2.305 -2.784 15.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.239 -2.262 14.325 1.00 0.00 H new ATOM 19 N SER A 2 -4.619 1.001 9.467 1.00 0.00 N ATOM 20 CA SER A 2 -5.146 0.546 8.192 1.00 0.00 C ATOM 21 C SER A 2 -6.346 1.403 7.785 1.00 0.00 C ATOM 22 O SER A 2 -7.482 1.098 8.144 1.00 0.00 O ATOM 23 CB SER A 2 -5.545 -0.930 8.256 1.00 0.00 C ATOM 24 OG SER A 2 -4.532 -1.731 8.858 1.00 0.00 O ATOM 0 H SER A 2 -3.609 1.143 9.485 1.00 0.00 H new ATOM 0 HA SER A 2 -4.362 0.651 7.442 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.471 -1.031 8.822 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.745 -1.295 7.249 1.00 0.00 H new ATOM 0 HG SER A 2 -4.825 -2.666 8.882 1.00 0.00 H new ATOM 29 N SER A 3 -6.053 2.460 7.041 1.00 0.00 N ATOM 30 CA SER A 3 -7.094 3.363 6.582 1.00 0.00 C ATOM 31 C SER A 3 -6.811 3.798 5.142 1.00 0.00 C ATOM 32 O SER A 3 -6.117 4.788 4.914 1.00 0.00 O ATOM 33 CB SER A 3 -7.203 4.587 7.494 1.00 0.00 C ATOM 34 OG SER A 3 -8.552 5.025 7.642 1.00 0.00 O ATOM 0 H SER A 3 -5.110 2.711 6.745 1.00 0.00 H new ATOM 0 HA SER A 3 -8.046 2.833 6.615 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.790 4.347 8.474 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.601 5.399 7.085 1.00 0.00 H new ATOM 0 HG SER A 3 -8.579 5.807 8.232 1.00 0.00 H new ATOM 39 N ALA A 4 -7.365 3.037 4.209 1.00 0.00 N ATOM 40 CA ALA A 4 -7.182 3.332 2.798 1.00 0.00 C ATOM 41 C ALA A 4 -8.019 4.556 2.424 1.00 0.00 C ATOM 42 O ALA A 4 -8.960 4.911 3.134 1.00 0.00 O ATOM 43 CB ALA A 4 -7.547 2.100 1.968 1.00 0.00 C ATOM 0 H ALA A 4 -7.940 2.217 4.403 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.139 3.570 2.588 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.410 2.321 0.909 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.904 1.267 2.251 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -8.588 1.833 2.151 1.00 0.00 H new ATOM 49 N TYR A 5 -7.647 5.170 1.309 1.00 0.00 N ATOM 50 CA TYR A 5 -8.353 6.347 0.833 1.00 0.00 C ATOM 51 C TYR A 5 -9.039 6.070 -0.506 1.00 0.00 C ATOM 52 O TYR A 5 -9.955 6.791 -0.900 1.00 0.00 O ATOM 53 CB TYR A 5 -7.286 7.425 0.632 1.00 0.00 C ATOM 54 CG TYR A 5 -6.590 7.859 1.923 1.00 0.00 C ATOM 55 CD1 TYR A 5 -5.636 7.046 2.500 1.00 0.00 C ATOM 56 CD2 TYR A 5 -6.916 9.065 2.512 1.00 0.00 C ATOM 57 CE1 TYR A 5 -4.981 7.454 3.715 1.00 0.00 C ATOM 58 CE2 TYR A 5 -6.261 9.473 3.727 1.00 0.00 C ATOM 59 CZ TYR A 5 -5.326 8.648 4.269 1.00 0.00 C ATOM 60 OH TYR A 5 -4.706 9.034 5.417 1.00 0.00 O ATOM 0 H TYR A 5 -6.867 4.874 0.723 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.123 6.647 1.544 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.536 7.054 -0.066 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.748 8.297 0.169 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.381 6.103 2.040 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -7.662 9.702 2.061 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.233 6.827 4.176 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -6.507 10.413 4.198 1.00 0.00 H new ATOM 0 HH TYR A 5 -5.051 9.907 5.697 1.00 0.00 H new ATOM 69 N SER A 6 -8.569 5.024 -1.171 1.00 0.00 N ATOM 70 CA SER A 6 -9.126 4.644 -2.457 1.00 0.00 C ATOM 71 C SER A 6 -8.127 3.772 -3.223 1.00 0.00 C ATOM 72 O SER A 6 -8.521 2.953 -4.052 1.00 0.00 O ATOM 73 CB SER A 6 -9.498 5.876 -3.284 1.00 0.00 C ATOM 74 OG SER A 6 -10.871 6.225 -3.136 1.00 0.00 O ATOM 0 H SER A 6 -7.809 4.429 -0.843 1.00 0.00 H new ATOM 0 HA SER A 6 -10.037 4.072 -2.279 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.876 6.718 -2.980 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.284 5.685 -4.336 1.00 0.00 H new ATOM 0 HG SER A 6 -11.053 6.445 -2.199 1.00 0.00 H new ATOM 79 N LEU A 7 -6.854 3.979 -2.917 1.00 0.00 N ATOM 80 CA LEU A 7 -5.797 3.223 -3.565 1.00 0.00 C ATOM 81 C LEU A 7 -5.818 1.782 -3.053 1.00 0.00 C ATOM 82 O LEU A 7 -5.607 0.843 -3.819 1.00 0.00 O ATOM 83 CB LEU A 7 -4.448 3.923 -3.381 1.00 0.00 C ATOM 84 CG LEU A 7 -3.237 3.006 -3.199 1.00 0.00 C ATOM 85 CD1 LEU A 7 -2.864 2.322 -4.515 1.00 0.00 C ATOM 86 CD2 LEU A 7 -2.057 3.770 -2.596 1.00 0.00 C ATOM 0 H LEU A 7 -6.532 4.659 -2.229 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.964 3.180 -4.641 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.270 4.560 -4.248 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.516 4.578 -2.513 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.507 2.220 -2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.000 1.676 -4.357 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.705 1.724 -4.865 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.620 3.078 -5.262 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.209 3.095 -2.477 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.778 4.590 -3.258 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.342 4.170 -1.623 1.00 0.00 H new ATOM 97 N GLN A 8 -6.073 1.652 -1.759 1.00 0.00 N ATOM 98 CA GLN A 8 -6.124 0.341 -1.134 1.00 0.00 C ATOM 99 C GLN A 8 -7.572 -0.046 -0.829 1.00 0.00 C ATOM 100 O GLN A 8 -8.248 0.626 -0.051 1.00 0.00 O ATOM 101 CB GLN A 8 -5.268 0.304 0.134 1.00 0.00 C ATOM 102 CG GLN A 8 -3.986 -0.498 -0.092 1.00 0.00 C ATOM 103 CD GLN A 8 -2.809 0.427 -0.406 1.00 0.00 C ATOM 104 OE1 GLN A 8 -2.419 1.269 0.386 1.00 0.00 O ATOM 105 NE2 GLN A 8 -2.266 0.225 -1.603 1.00 0.00 N ATOM 0 H GLN A 8 -6.247 2.433 -1.126 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.713 -0.388 -1.832 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.016 1.320 0.437 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.839 -0.139 0.950 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.762 -1.089 0.796 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -4.131 -1.199 -0.914 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.641 -0.497 -2.218 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.474 0.792 -1.906 1.00 0.00 H new ATOM 112 N MET A 9 -8.007 -1.128 -1.459 1.00 0.00 N ATOM 113 CA MET A 9 -9.363 -1.613 -1.264 1.00 0.00 C ATOM 114 C MET A 9 -9.511 -3.047 -1.777 1.00 0.00 C ATOM 115 O MET A 9 -10.018 -3.914 -1.066 1.00 0.00 O ATOM 116 CB MET A 9 -10.342 -0.702 -2.008 1.00 0.00 C ATOM 117 CG MET A 9 -10.656 0.551 -1.187 1.00 0.00 C ATOM 118 SD MET A 9 -12.375 0.992 -1.378 1.00 0.00 S ATOM 119 CE MET A 9 -12.283 1.952 -2.880 1.00 0.00 C ATOM 0 H MET A 9 -7.444 -1.682 -2.105 1.00 0.00 H new ATOM 0 HA MET A 9 -9.583 -1.604 -0.196 1.00 0.00 H new ATOM 0 HB2 MET A 9 -9.917 -0.414 -2.970 1.00 0.00 H new ATOM 0 HB3 MET A 9 -11.264 -1.245 -2.216 1.00 0.00 H new ATOM 0 HG2 MET A 9 -10.433 0.372 -0.135 1.00 0.00 H new ATOM 0 HG3 MET A 9 -10.022 1.376 -1.511 1.00 0.00 H new ATOM 0 HE1 MET A 9 -13.233 1.890 -3.410 1.00 0.00 H new ATOM 0 HE2 MET A 9 -12.072 2.993 -2.634 1.00 0.00 H new ATOM 0 HE3 MET A 9 -11.487 1.560 -3.514 1.00 0.00 H new ATOM 127 N GLY A 10 -9.059 -3.252 -3.005 1.00 0.00 N ATOM 128 CA GLY A 10 -9.136 -4.567 -3.620 1.00 0.00 C ATOM 129 C GLY A 10 -8.766 -5.663 -2.619 1.00 0.00 C ATOM 130 O GLY A 10 -9.625 -6.159 -1.891 1.00 0.00 O ATOM 0 H GLY A 10 -8.638 -2.531 -3.591 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.145 -4.738 -3.996 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.465 -4.611 -4.478 1.00 0.00 H new ATOM 134 N ALA A 11 -7.487 -6.010 -2.615 1.00 0.00 N ATOM 135 CA ALA A 11 -6.993 -7.038 -1.714 1.00 0.00 C ATOM 136 C ALA A 11 -5.483 -7.192 -1.902 1.00 0.00 C ATOM 137 O ALA A 11 -4.718 -7.058 -0.948 1.00 0.00 O ATOM 138 CB ALA A 11 -7.749 -8.344 -1.969 1.00 0.00 C ATOM 0 H ALA A 11 -6.778 -5.598 -3.221 1.00 0.00 H new ATOM 0 HA ALA A 11 -7.168 -6.756 -0.676 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.380 -9.116 -1.294 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -8.814 -8.188 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.593 -8.659 -3.001 1.00 0.00 H new ATOM 144 N THR A 12 -5.098 -7.471 -3.139 1.00 0.00 N ATOM 145 CA THR A 12 -3.693 -7.644 -3.464 1.00 0.00 C ATOM 146 C THR A 12 -2.903 -6.381 -3.111 1.00 0.00 C ATOM 147 O THR A 12 -1.865 -6.456 -2.456 1.00 0.00 O ATOM 148 CB THR A 12 -3.593 -8.029 -4.941 1.00 0.00 C ATOM 149 OG1 THR A 12 -4.279 -6.982 -5.621 1.00 0.00 O ATOM 150 CG2 THR A 12 -4.403 -9.283 -5.275 1.00 0.00 C ATOM 0 H THR A 12 -5.735 -7.581 -3.928 1.00 0.00 H new ATOM 0 HA THR A 12 -3.247 -8.444 -2.873 1.00 0.00 H new ATOM 0 HB THR A 12 -2.547 -8.191 -5.203 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.261 -7.152 -6.586 1.00 0.00 H new ATOM 0 HG21 THR A 12 -4.298 -9.512 -6.335 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.035 -10.122 -4.684 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.454 -9.110 -5.044 1.00 0.00 H new ATOM 158 N ALA A 13 -3.428 -5.250 -3.561 1.00 0.00 N ATOM 159 CA ALA A 13 -2.785 -3.973 -3.301 1.00 0.00 C ATOM 160 C ALA A 13 -2.260 -3.954 -1.864 1.00 0.00 C ATOM 161 O ALA A 13 -1.111 -3.585 -1.624 1.00 0.00 O ATOM 162 CB ALA A 13 -3.774 -2.838 -3.574 1.00 0.00 C ATOM 0 H ALA A 13 -4.290 -5.192 -4.103 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.933 -3.831 -3.966 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.292 -1.880 -3.379 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.095 -2.877 -4.615 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.641 -2.947 -2.923 1.00 0.00 H new ATOM 168 N ILE A 14 -3.126 -4.356 -0.946 1.00 0.00 N ATOM 169 CA ILE A 14 -2.764 -4.391 0.461 1.00 0.00 C ATOM 170 C ILE A 14 -1.332 -4.911 0.602 1.00 0.00 C ATOM 171 O ILE A 14 -0.537 -4.353 1.356 1.00 0.00 O ATOM 172 CB ILE A 14 -3.792 -5.194 1.259 1.00 0.00 C ATOM 173 CG1 ILE A 14 -5.201 -4.633 1.061 1.00 0.00 C ATOM 174 CG2 ILE A 14 -3.405 -5.263 2.739 1.00 0.00 C ATOM 175 CD1 ILE A 14 -5.214 -3.112 1.226 1.00 0.00 C ATOM 0 H ILE A 14 -4.078 -4.661 -1.149 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.781 -3.387 0.884 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.796 -6.216 0.879 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.565 -4.898 0.068 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.881 -5.086 1.782 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.152 -5.839 3.284 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -2.432 -5.744 2.839 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -3.355 -4.254 3.149 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.228 -2.739 1.080 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.872 -2.852 2.228 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.551 -2.660 0.488 1.00 0.00 H new ATOM 186 N LYS A 15 -1.047 -5.974 -0.136 1.00 0.00 N ATOM 187 CA LYS A 15 0.275 -6.575 -0.103 1.00 0.00 C ATOM 188 C LYS A 15 1.310 -5.548 -0.566 1.00 0.00 C ATOM 189 O LYS A 15 2.342 -5.368 0.077 1.00 0.00 O ATOM 190 CB LYS A 15 0.293 -7.875 -0.911 1.00 0.00 C ATOM 191 CG LYS A 15 1.636 -8.594 -0.763 1.00 0.00 C ATOM 192 CD LYS A 15 2.717 -7.912 -1.603 1.00 0.00 C ATOM 193 CE LYS A 15 3.766 -8.923 -2.072 1.00 0.00 C ATOM 194 NZ LYS A 15 3.611 -9.196 -3.518 1.00 0.00 N ATOM 0 H LYS A 15 -1.709 -6.434 -0.760 1.00 0.00 H new ATOM 0 HA LYS A 15 0.540 -6.857 0.916 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.512 -8.528 -0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.107 -7.656 -1.963 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.935 -8.601 0.285 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.532 -9.634 -1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.261 -7.429 -2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.198 -7.129 -1.017 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.766 -8.537 -1.874 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.664 -9.850 -1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.330 -9.884 -3.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.663 -9.584 -3.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.731 -8.312 -4.053 1.00 0.00 H new ATOM 204 N GLN A 16 0.997 -4.901 -1.679 1.00 0.00 N ATOM 205 CA GLN A 16 1.886 -3.898 -2.236 1.00 0.00 C ATOM 206 C GLN A 16 2.272 -2.876 -1.164 1.00 0.00 C ATOM 207 O GLN A 16 3.268 -2.168 -1.306 1.00 0.00 O ATOM 208 CB GLN A 16 1.248 -3.209 -3.445 1.00 0.00 C ATOM 209 CG GLN A 16 1.357 -4.085 -4.695 1.00 0.00 C ATOM 210 CD GLN A 16 0.905 -5.518 -4.401 1.00 0.00 C ATOM 211 OE1 GLN A 16 -0.246 -5.783 -4.097 1.00 0.00 O ATOM 212 NE2 GLN A 16 1.874 -6.422 -4.509 1.00 0.00 N ATOM 0 H GLN A 16 0.139 -5.053 -2.210 1.00 0.00 H new ATOM 0 HA GLN A 16 2.793 -4.396 -2.580 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.200 -2.996 -3.236 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.738 -2.252 -3.623 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.746 -3.664 -5.493 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.387 -4.090 -5.051 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.817 -6.131 -4.768 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.675 -7.407 -4.333 1.00 0.00 H new ATOM 219 N VAL A 17 1.462 -2.831 -0.116 1.00 0.00 N ATOM 220 CA VAL A 17 1.706 -1.908 0.979 1.00 0.00 C ATOM 221 C VAL A 17 3.169 -2.015 1.414 1.00 0.00 C ATOM 222 O VAL A 17 3.864 -1.006 1.521 1.00 0.00 O ATOM 223 CB VAL A 17 0.722 -2.177 2.119 1.00 0.00 C ATOM 224 CG1 VAL A 17 1.092 -1.370 3.365 1.00 0.00 C ATOM 225 CG2 VAL A 17 -0.716 -1.886 1.683 1.00 0.00 C ATOM 0 H VAL A 17 0.636 -3.419 -0.002 1.00 0.00 H new ATOM 0 HA VAL A 17 1.537 -0.880 0.657 1.00 0.00 H new ATOM 0 HB VAL A 17 0.786 -3.235 2.374 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.377 -1.580 4.160 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.093 -1.648 3.695 1.00 0.00 H new ATOM 0 HG13 VAL A 17 1.071 -0.306 3.129 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -1.395 -2.085 2.512 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -0.802 -0.840 1.387 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -0.977 -2.525 0.839 1.00 0.00 H new ATOM 235 N LYS A 18 3.593 -3.247 1.654 1.00 0.00 N ATOM 236 CA LYS A 18 4.961 -3.499 2.076 1.00 0.00 C ATOM 237 C LYS A 18 5.917 -3.119 0.944 1.00 0.00 C ATOM 238 O LYS A 18 7.055 -2.728 1.193 1.00 0.00 O ATOM 239 CB LYS A 18 5.116 -4.944 2.553 1.00 0.00 C ATOM 240 CG LYS A 18 4.739 -5.931 1.447 1.00 0.00 C ATOM 241 CD LYS A 18 5.927 -6.202 0.523 1.00 0.00 C ATOM 242 CE LYS A 18 7.001 -7.025 1.238 1.00 0.00 C ATOM 243 NZ LYS A 18 7.946 -7.605 0.259 1.00 0.00 N ATOM 0 H LYS A 18 3.014 -4.082 1.564 1.00 0.00 H new ATOM 0 HA LYS A 18 5.217 -2.876 2.933 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.145 -5.119 2.866 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.485 -5.112 3.426 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.399 -6.867 1.891 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.907 -5.532 0.867 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.587 -6.734 -0.365 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.353 -5.257 0.185 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.541 -6.394 1.944 1.00 0.00 H new ATOM 0 HE3 LYS A 18 6.532 -7.822 1.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.668 -8.160 0.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.429 -8.223 -0.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.406 -6.840 -0.274 1.00 0.00 H new ATOM 253 N LYS A 19 5.418 -3.247 -0.277 1.00 0.00 N ATOM 254 CA LYS A 19 6.214 -2.923 -1.449 1.00 0.00 C ATOM 255 C LYS A 19 6.520 -1.423 -1.452 1.00 0.00 C ATOM 256 O LYS A 19 7.492 -0.986 -2.067 1.00 0.00 O ATOM 257 CB LYS A 19 5.520 -3.412 -2.721 1.00 0.00 C ATOM 258 CG LYS A 19 5.802 -2.473 -3.895 1.00 0.00 C ATOM 259 CD LYS A 19 4.907 -1.233 -3.834 1.00 0.00 C ATOM 260 CE LYS A 19 3.748 -1.344 -4.828 1.00 0.00 C ATOM 261 NZ LYS A 19 2.694 -0.358 -4.506 1.00 0.00 N ATOM 0 H LYS A 19 4.472 -3.571 -0.480 1.00 0.00 H new ATOM 0 HA LYS A 19 7.171 -3.445 -1.416 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.864 -4.417 -2.964 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.445 -3.476 -2.552 1.00 0.00 H new ATOM 0 HG2 LYS A 19 6.849 -2.171 -3.880 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.636 -3.000 -4.835 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.515 -1.113 -2.824 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.497 -0.343 -4.055 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.113 -1.177 -5.841 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.333 -2.351 -4.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 1.806 -0.634 -4.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 2.549 -0.328 -3.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.984 0.582 -4.842 1.00 0.00 H new ATOM 271 N LEU A 20 5.672 -0.677 -0.759 1.00 0.00 N ATOM 272 CA LEU A 20 5.839 0.763 -0.675 1.00 0.00 C ATOM 273 C LEU A 20 6.695 1.102 0.548 1.00 0.00 C ATOM 274 O LEU A 20 7.191 2.222 0.672 1.00 0.00 O ATOM 275 CB LEU A 20 4.478 1.462 -0.686 1.00 0.00 C ATOM 276 CG LEU A 20 3.985 1.992 0.663 1.00 0.00 C ATOM 277 CD1 LEU A 20 4.792 3.217 1.098 1.00 0.00 C ATOM 278 CD2 LEU A 20 2.484 2.279 0.623 1.00 0.00 C ATOM 0 H LEU A 20 4.867 -1.043 -0.251 1.00 0.00 H new ATOM 0 HA LEU A 20 6.370 1.137 -1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.526 2.296 -1.386 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.736 0.763 -1.073 1.00 0.00 H new ATOM 0 HG LEU A 20 4.145 1.218 1.414 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.422 3.574 2.059 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.843 2.945 1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.686 4.006 0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.159 2.654 1.593 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.277 3.026 -0.143 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.944 1.361 0.390 1.00 0.00 H new ATOM 289 N PHE A 21 6.842 0.115 1.419 1.00 0.00 N ATOM 290 CA PHE A 21 7.630 0.295 2.627 1.00 0.00 C ATOM 291 C PHE A 21 9.119 0.080 2.348 1.00 0.00 C ATOM 292 O PHE A 21 9.968 0.503 3.131 1.00 0.00 O ATOM 293 CB PHE A 21 7.153 -0.756 3.631 1.00 0.00 C ATOM 294 CG PHE A 21 6.238 -0.203 4.725 1.00 0.00 C ATOM 295 CD1 PHE A 21 4.897 -0.121 4.513 1.00 0.00 C ATOM 296 CD2 PHE A 21 6.765 0.208 5.909 1.00 0.00 C ATOM 297 CE1 PHE A 21 4.048 0.393 5.527 1.00 0.00 C ATOM 298 CE2 PHE A 21 5.915 0.722 6.924 1.00 0.00 C ATOM 299 CZ PHE A 21 4.575 0.804 6.712 1.00 0.00 C ATOM 0 H PHE A 21 6.429 -0.812 1.313 1.00 0.00 H new ATOM 0 HA PHE A 21 7.503 1.309 3.007 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.624 -1.543 3.093 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.023 -1.218 4.098 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.478 -0.447 3.572 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.830 0.144 6.078 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.983 0.458 5.358 1.00 0.00 H new ATOM 0 HE2 PHE A 21 6.334 1.048 7.865 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.929 1.195 7.484 1.00 0.00 H new ATOM 308 N LYS A 22 9.389 -0.578 1.230 1.00 0.00 N ATOM 309 CA LYS A 22 10.761 -0.855 0.838 1.00 0.00 C ATOM 310 C LYS A 22 11.555 0.454 0.816 1.00 0.00 C ATOM 311 O LYS A 22 12.783 0.439 0.872 1.00 0.00 O ATOM 312 CB LYS A 22 10.796 -1.618 -0.487 1.00 0.00 C ATOM 313 CG LYS A 22 11.157 -0.687 -1.646 1.00 0.00 C ATOM 314 CD LYS A 22 9.951 0.155 -2.071 1.00 0.00 C ATOM 315 CE LYS A 22 10.394 1.519 -2.600 1.00 0.00 C ATOM 316 NZ LYS A 22 10.472 1.503 -4.078 1.00 0.00 N ATOM 0 H LYS A 22 8.682 -0.927 0.583 1.00 0.00 H new ATOM 0 HA LYS A 22 11.241 -1.507 1.567 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.524 -2.427 -0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 22 9.825 -2.076 -0.673 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.976 -0.032 -1.349 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.511 -1.275 -2.493 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.388 -0.372 -2.841 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.280 0.290 -1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.692 2.287 -2.276 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.366 1.779 -2.182 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.774 2.438 -4.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.160 0.784 -4.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.537 1.276 -4.473 1.00 0.00 H new ATOM 326 N LYS A 23 10.819 1.553 0.734 1.00 0.00 N ATOM 327 CA LYS A 23 11.439 2.867 0.704 1.00 0.00 C ATOM 328 C LYS A 23 11.524 3.419 2.129 1.00 0.00 C ATOM 329 O LYS A 23 12.500 4.075 2.487 1.00 0.00 O ATOM 330 CB LYS A 23 10.697 3.787 -0.268 1.00 0.00 C ATOM 331 CG LYS A 23 9.187 3.731 -0.031 1.00 0.00 C ATOM 332 CD LYS A 23 8.539 5.091 -0.299 1.00 0.00 C ATOM 333 CE LYS A 23 7.308 4.945 -1.196 1.00 0.00 C ATOM 334 NZ LYS A 23 7.642 5.293 -2.595 1.00 0.00 N ATOM 0 H LYS A 23 9.800 1.560 0.687 1.00 0.00 H new ATOM 0 HA LYS A 23 12.459 2.798 0.327 1.00 0.00 H new ATOM 0 HB2 LYS A 23 11.050 4.811 -0.146 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.919 3.493 -1.294 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.741 2.977 -0.680 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.988 3.425 0.996 1.00 0.00 H new ATOM 0 HD2 LYS A 23 8.252 5.554 0.645 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.262 5.755 -0.773 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.935 3.922 -1.149 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.509 5.592 -0.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.796 5.189 -3.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.976 6.277 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.389 4.658 -2.942 1.00 0.00 H new ATOM 344 N TRP A 24 10.488 3.132 2.904 1.00 0.00 N ATOM 345 CA TRP A 24 10.433 3.591 4.281 1.00 0.00 C ATOM 346 C TRP A 24 11.530 2.866 5.065 1.00 0.00 C ATOM 347 O TRP A 24 12.089 1.880 4.589 1.00 0.00 O ATOM 348 CB TRP A 24 9.039 3.384 4.874 1.00 0.00 C ATOM 349 CG TRP A 24 7.919 4.061 4.081 1.00 0.00 C ATOM 350 CD1 TRP A 24 8.020 4.756 2.940 1.00 0.00 C ATOM 351 CD2 TRP A 24 6.516 4.081 4.420 1.00 0.00 C ATOM 352 NE1 TRP A 24 6.790 5.220 2.520 1.00 0.00 N ATOM 353 CE2 TRP A 24 5.846 4.796 3.448 1.00 0.00 C ATOM 354 CE3 TRP A 24 5.836 3.512 5.511 1.00 0.00 C ATOM 355 CZ2 TRP A 24 4.463 5.010 3.470 1.00 0.00 C ATOM 356 CZ3 TRP A 24 4.453 3.735 5.518 1.00 0.00 C ATOM 357 CH2 TRP A 24 3.764 4.453 4.548 1.00 0.00 C ATOM 0 H TRP A 24 9.680 2.587 2.604 1.00 0.00 H new ATOM 0 HA TRP A 24 10.615 4.664 4.337 1.00 0.00 H new ATOM 0 HB2 TRP A 24 8.835 2.315 4.931 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.029 3.766 5.895 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.947 4.931 2.415 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.607 5.773 1.682 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.340 2.948 6.282 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.962 5.574 2.697 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.882 3.320 6.335 1.00 0.00 H new ATOM 0 HH2 TRP A 24 2.694 4.581 4.625 1.00 0.00 H new ATOM 367 N GLY A 25 11.804 3.383 6.254 1.00 0.00 N ATOM 368 CA GLY A 25 12.823 2.797 7.107 1.00 0.00 C ATOM 369 C GLY A 25 13.751 3.876 7.673 1.00 0.00 C ATOM 370 O GLY A 25 13.434 4.506 8.680 1.00 0.00 O ATOM 0 H GLY A 25 11.338 4.201 6.646 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.350 2.254 7.925 1.00 0.00 H new ATOM 0 HA3 GLY A 25 13.406 2.072 6.538 1.00 0.00 H new ATOM 374 N TRP A 26 14.878 4.053 7.000 1.00 0.00 N ATOM 375 CA TRP A 26 15.853 5.044 7.422 1.00 0.00 C ATOM 376 C TRP A 26 15.659 6.295 6.563 1.00 0.00 C ATOM 377 O TRP A 26 15.687 6.220 5.335 1.00 0.00 O ATOM 378 CB TRP A 26 17.273 4.481 7.347 1.00 0.00 C ATOM 379 CG TRP A 26 18.175 4.910 8.506 1.00 0.00 C ATOM 380 CD1 TRP A 26 17.928 4.820 9.820 1.00 0.00 C ATOM 381 CD2 TRP A 26 19.487 5.502 8.401 1.00 0.00 C ATOM 382 NE1 TRP A 26 18.981 5.310 10.567 1.00 0.00 N ATOM 383 CE2 TRP A 26 19.959 5.738 9.676 1.00 0.00 C ATOM 384 CE3 TRP A 26 20.250 5.828 7.266 1.00 0.00 C ATOM 385 CZ2 TRP A 26 21.210 6.309 9.938 1.00 0.00 C ATOM 386 CZ3 TRP A 26 21.498 6.399 7.544 1.00 0.00 C ATOM 387 CH2 TRP A 26 21.987 6.643 8.823 1.00 0.00 C ATOM 0 H TRP A 26 15.138 3.527 6.166 1.00 0.00 H new ATOM 0 HA TRP A 26 15.702 5.314 8.467 1.00 0.00 H new ATOM 0 HB2 TRP A 26 17.220 3.392 7.325 1.00 0.00 H new ATOM 0 HB3 TRP A 26 17.729 4.797 6.409 1.00 0.00 H new ATOM 0 HD1 TRP A 26 17.020 4.415 10.242 1.00 0.00 H new ATOM 0 HE1 TRP A 26 19.032 5.351 11.585 1.00 0.00 H new ATOM 0 HE3 TRP A 26 19.901 5.652 6.259 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 21.557 6.482 10.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 22.125 6.669 6.707 1.00 0.00 H new ATOM 0 HH2 TRP A 26 22.962 7.088 8.955 1.00 0.00 H new TER 397 TRP A 26