USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 164 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 GLU N :NH3+ -158:sc= -1.87! (180deg=-2.55!) USER MOD Single : A 2 ASN : amide:sc=-0.00183 X(o=-0.0018,f=-0.057) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0385 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -66:sc= -0.0753 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.13 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 7.972 14.100 5.524 1.00 0.00 N ATOM 2 CA GLU A 1 6.883 14.411 6.487 1.00 0.00 C ATOM 3 C GLU A 1 6.836 13.386 7.616 1.00 0.00 C ATOM 4 O GLU A 1 5.803 13.210 8.263 1.00 0.00 O ATOM 5 CB GLU A 1 5.552 14.426 5.732 1.00 0.00 C ATOM 6 CG GLU A 1 5.639 15.052 4.349 1.00 0.00 C ATOM 7 CD GLU A 1 5.178 14.111 3.254 1.00 0.00 C ATOM 8 OE1 GLU A 1 6.018 13.346 2.736 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.976 14.140 2.914 1.00 0.00 O ATOM 0 H1 GLU A 1 8.231 14.962 5.002 1.00 0.00 H new ATOM 0 H2 GLU A 1 8.802 13.746 6.041 1.00 0.00 H new ATOM 0 H3 GLU A 1 7.646 13.374 4.854 1.00 0.00 H new ATOM 0 HA GLU A 1 7.071 15.386 6.936 1.00 0.00 H new ATOM 0 HB2 GLU A 1 5.188 13.403 5.636 1.00 0.00 H new ATOM 0 HB3 GLU A 1 4.816 14.972 6.322 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.032 15.957 4.325 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.668 15.353 4.155 1.00 0.00 H new ATOM 18 N ASN A 2 7.961 12.715 7.847 1.00 0.00 N ATOM 19 CA ASN A 2 8.056 11.705 8.898 1.00 0.00 C ATOM 20 C ASN A 2 6.984 10.632 8.726 1.00 0.00 C ATOM 21 O ASN A 2 6.340 10.221 9.693 1.00 0.00 O ATOM 22 CB ASN A 2 7.930 12.358 10.277 1.00 0.00 C ATOM 23 CG ASN A 2 9.261 12.852 10.809 1.00 0.00 C ATOM 24 OD1 ASN A 2 10.197 12.074 10.991 1.00 0.00 O ATOM 25 ND2 ASN A 2 9.352 14.152 11.060 1.00 0.00 N ATOM 0 H ASN A 2 8.823 12.853 7.319 1.00 0.00 H new ATOM 0 HA ASN A 2 9.033 11.228 8.819 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.233 13.194 10.217 1.00 0.00 H new ATOM 0 HB3 ASN A 2 7.506 11.639 10.978 1.00 0.00 H new ATOM 0 HD21 ASN A 2 10.223 14.542 11.418 1.00 0.00 H new ATOM 0 HD22 ASN A 2 8.550 14.761 10.894 1.00 0.00 H new ATOM 32 N PHE A 3 6.798 10.180 7.490 1.00 0.00 N ATOM 33 CA PHE A 3 5.806 9.154 7.189 1.00 0.00 C ATOM 34 C PHE A 3 6.482 7.829 6.850 1.00 0.00 C ATOM 35 O PHE A 3 6.933 7.621 5.723 1.00 0.00 O ATOM 36 CB PHE A 3 4.918 9.599 6.025 1.00 0.00 C ATOM 37 CG PHE A 3 3.449 9.527 6.328 1.00 0.00 C ATOM 38 CD1 PHE A 3 2.761 8.329 6.213 1.00 0.00 C ATOM 39 CD2 PHE A 3 2.755 10.658 6.728 1.00 0.00 C ATOM 40 CE1 PHE A 3 1.409 8.262 6.490 1.00 0.00 C ATOM 41 CE2 PHE A 3 1.403 10.596 7.006 1.00 0.00 C ATOM 42 CZ PHE A 3 0.728 9.396 6.888 1.00 0.00 C ATOM 0 H PHE A 3 7.322 10.509 6.679 1.00 0.00 H new ATOM 0 HA PHE A 3 5.187 9.011 8.075 1.00 0.00 H new ATOM 0 HB2 PHE A 3 5.175 10.623 5.754 1.00 0.00 H new ATOM 0 HB3 PHE A 3 5.132 8.976 5.157 1.00 0.00 H new ATOM 0 HD1 PHE A 3 3.288 7.438 5.904 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.277 11.599 6.824 1.00 0.00 H new ATOM 0 HE1 PHE A 3 0.884 7.323 6.395 1.00 0.00 H new ATOM 0 HE2 PHE A 3 0.874 11.485 7.315 1.00 0.00 H new ATOM 0 HZ PHE A 3 -0.328 9.345 7.106 1.00 0.00 H new ATOM 52 N VAL A 4 6.549 6.936 7.833 1.00 0.00 N ATOM 53 CA VAL A 4 7.170 5.630 7.639 1.00 0.00 C ATOM 54 C VAL A 4 6.160 4.504 7.834 1.00 0.00 C ATOM 55 O VAL A 4 6.534 3.355 8.067 1.00 0.00 O ATOM 56 CB VAL A 4 8.352 5.419 8.604 1.00 0.00 C ATOM 57 CG1 VAL A 4 9.599 6.116 8.082 1.00 0.00 C ATOM 58 CG2 VAL A 4 8.000 5.913 10.000 1.00 0.00 C ATOM 0 H VAL A 4 6.181 7.093 8.771 1.00 0.00 H new ATOM 0 HA VAL A 4 7.540 5.607 6.614 1.00 0.00 H new ATOM 0 HB VAL A 4 8.560 4.351 8.665 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.423 5.956 8.777 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.862 5.708 7.106 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.406 7.185 7.988 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.848 5.755 10.666 1.00 0.00 H new ATOM 0 HG22 VAL A 4 7.763 6.976 9.961 1.00 0.00 H new ATOM 0 HG23 VAL A 4 7.137 5.362 10.374 1.00 0.00 H new ATOM 68 N GLY A 5 4.877 4.842 7.732 1.00 0.00 N ATOM 69 CA GLY A 5 3.833 3.848 7.898 1.00 0.00 C ATOM 70 C GLY A 5 3.174 3.477 6.583 1.00 0.00 C ATOM 71 O GLY A 5 2.108 3.993 6.248 1.00 0.00 O ATOM 0 H GLY A 5 4.543 5.786 7.537 1.00 0.00 H new ATOM 0 HA2 GLY A 5 4.256 2.953 8.354 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.078 4.230 8.585 1.00 0.00 H new ATOM 75 N GLY A 6 3.814 2.581 5.837 1.00 0.00 N ATOM 76 CA GLY A 6 3.272 2.155 4.558 1.00 0.00 C ATOM 77 C GLY A 6 2.267 1.029 4.697 1.00 0.00 C ATOM 78 O GLY A 6 1.736 0.792 5.781 1.00 0.00 O ATOM 0 H GLY A 6 4.698 2.142 6.095 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.795 3.004 4.069 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.088 1.831 3.912 1.00 0.00 H new ATOM 82 N CYS A 7 2.003 0.336 3.592 1.00 0.00 N ATOM 83 CA CYS A 7 1.054 -0.769 3.588 1.00 0.00 C ATOM 84 C CYS A 7 1.729 -2.078 3.988 1.00 0.00 C ATOM 85 O CYS A 7 2.956 -2.187 3.971 1.00 0.00 O ATOM 86 CB CYS A 7 0.421 -0.912 2.203 1.00 0.00 C ATOM 87 SG CYS A 7 -0.005 0.674 1.416 1.00 0.00 S ATOM 0 H CYS A 7 2.435 0.522 2.687 1.00 0.00 H new ATOM 0 HA CYS A 7 0.277 -0.549 4.320 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.109 -1.454 1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.481 -1.518 2.288 1.00 0.00 H new ATOM 92 N ALA A 8 0.917 -3.066 4.346 1.00 0.00 N ATOM 93 CA ALA A 8 1.423 -4.372 4.751 1.00 0.00 C ATOM 94 C ALA A 8 1.800 -5.217 3.543 1.00 0.00 C ATOM 95 O ALA A 8 1.706 -4.764 2.401 1.00 0.00 O ATOM 96 CB ALA A 8 0.388 -5.096 5.599 1.00 0.00 C ATOM 0 H ALA A 8 -0.100 -2.986 4.364 1.00 0.00 H new ATOM 0 HA ALA A 8 2.323 -4.216 5.345 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.777 -6.070 5.895 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.170 -4.506 6.489 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.526 -5.231 5.021 1.00 0.00 H new ATOM 102 N THR A 9 2.231 -6.444 3.812 1.00 0.00 N ATOM 103 CA THR A 9 2.632 -7.375 2.759 1.00 0.00 C ATOM 104 C THR A 9 1.619 -7.392 1.618 1.00 0.00 C ATOM 105 O THR A 9 1.900 -6.909 0.520 1.00 0.00 O ATOM 106 CB THR A 9 2.790 -8.806 3.307 1.00 0.00 C ATOM 107 OG1 THR A 9 1.987 -8.971 4.483 1.00 0.00 O ATOM 108 CG2 THR A 9 4.245 -9.104 3.637 1.00 0.00 C ATOM 0 H THR A 9 2.313 -6.821 4.756 1.00 0.00 H new ATOM 0 HA THR A 9 3.593 -7.026 2.381 1.00 0.00 H new ATOM 0 HB THR A 9 2.459 -9.504 2.538 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.091 -9.884 4.825 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.330 -10.120 4.022 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.850 -9.006 2.736 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.599 -8.400 4.390 1.00 0.00 H new ATOM 116 N GLY A 10 0.442 -7.950 1.884 1.00 0.00 N ATOM 117 CA GLY A 10 -0.594 -8.017 0.869 1.00 0.00 C ATOM 118 C GLY A 10 -1.476 -6.783 0.863 1.00 0.00 C ATOM 119 O GLY A 10 -2.672 -6.867 0.583 1.00 0.00 O ATOM 0 H GLY A 10 0.187 -8.357 2.784 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.132 -8.135 -0.111 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.210 -8.900 1.040 1.00 0.00 H new ATOM 123 N PHE A 11 -0.881 -5.636 1.175 1.00 0.00 N ATOM 124 CA PHE A 11 -1.613 -4.376 1.208 1.00 0.00 C ATOM 125 C PHE A 11 -1.007 -3.370 0.235 1.00 0.00 C ATOM 126 O PHE A 11 0.211 -3.206 0.176 1.00 0.00 O ATOM 127 CB PHE A 11 -1.609 -3.799 2.625 1.00 0.00 C ATOM 128 CG PHE A 11 -2.673 -4.375 3.515 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.696 -5.731 3.801 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.649 -3.561 4.067 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.673 -6.264 4.621 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.628 -4.088 4.886 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.641 -5.441 5.164 1.00 0.00 C ATOM 0 H PHE A 11 0.108 -5.554 1.409 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.642 -4.572 0.905 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.634 -3.977 3.078 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.741 -2.719 2.568 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.942 -6.379 3.378 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.644 -2.502 3.854 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.680 -7.322 4.837 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.383 -3.442 5.309 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.406 -5.855 5.804 1.00 0.00 H new ATOM 143 N LYS A 12 -1.867 -2.700 -0.526 1.00 0.00 N ATOM 144 CA LYS A 12 -1.419 -1.708 -1.497 1.00 0.00 C ATOM 145 C LYS A 12 -2.223 -0.419 -1.357 1.00 0.00 C ATOM 146 O LYS A 12 -3.442 -0.451 -1.189 1.00 0.00 O ATOM 147 CB LYS A 12 -1.552 -2.257 -2.919 1.00 0.00 C ATOM 148 CG LYS A 12 -0.907 -1.374 -3.976 1.00 0.00 C ATOM 149 CD LYS A 12 0.513 -1.820 -4.285 1.00 0.00 C ATOM 150 CE LYS A 12 1.056 -1.129 -5.525 1.00 0.00 C ATOM 151 NZ LYS A 12 0.631 -1.817 -6.776 1.00 0.00 N ATOM 0 H LYS A 12 -2.878 -2.826 -0.489 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.370 -1.487 -1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.100 -3.248 -2.961 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.609 -2.379 -3.155 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.504 -1.401 -4.887 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.898 -0.340 -3.631 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.158 -1.601 -3.434 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.533 -2.900 -4.431 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.712 -0.095 -5.544 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.145 -1.101 -5.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.022 -1.315 -7.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.981 -2.796 -6.770 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.407 -1.821 -6.834 1.00 0.00 H new ATOM 165 N ARG A 13 -1.531 0.713 -1.428 1.00 0.00 N ATOM 166 CA ARG A 13 -2.180 2.013 -1.309 1.00 0.00 C ATOM 167 C ARG A 13 -3.084 2.280 -2.507 1.00 0.00 C ATOM 168 O ARG A 13 -2.651 2.190 -3.657 1.00 0.00 O ATOM 169 CB ARG A 13 -1.132 3.121 -1.187 1.00 0.00 C ATOM 170 CG ARG A 13 -1.284 3.966 0.067 1.00 0.00 C ATOM 171 CD ARG A 13 -1.303 5.450 -0.260 1.00 0.00 C ATOM 172 NE ARG A 13 -0.287 6.187 0.486 1.00 0.00 N ATOM 173 CZ ARG A 13 -0.031 7.480 0.308 1.00 0.00 C ATOM 174 NH1 ARG A 13 -0.715 8.178 -0.590 1.00 0.00 N ATOM 175 NH2 ARG A 13 0.909 8.076 1.028 1.00 0.00 N ATOM 0 H ARG A 13 -0.521 0.756 -1.567 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.794 2.004 -0.408 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.139 2.673 -1.195 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -1.196 3.768 -2.061 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.206 3.694 0.581 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.463 3.754 0.752 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.139 5.588 -1.329 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.288 5.859 -0.033 1.00 0.00 H new ATOM 0 HE ARG A 13 0.258 5.681 1.184 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -1.439 7.723 -1.146 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -0.517 9.169 -0.724 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.437 7.543 1.719 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.105 9.068 0.891 1.00 0.00 H new ATOM 189 N THR A 14 -4.341 2.610 -2.231 1.00 0.00 N ATOM 190 CA THR A 14 -5.308 2.891 -3.284 1.00 0.00 C ATOM 191 C THR A 14 -5.200 4.338 -3.750 1.00 0.00 C ATOM 192 O THR A 14 -4.989 5.245 -2.944 1.00 0.00 O ATOM 193 CB THR A 14 -6.751 2.623 -2.815 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.854 2.818 -1.398 1.00 0.00 O ATOM 195 CG2 THR A 14 -7.181 1.207 -3.168 1.00 0.00 C ATOM 0 H THR A 14 -4.714 2.689 -1.285 1.00 0.00 H new ATOM 0 HA THR A 14 -5.076 2.222 -4.113 1.00 0.00 H new ATOM 0 HB THR A 14 -7.410 3.325 -3.326 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.327 2.134 -0.935 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.203 1.041 -2.827 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.132 1.071 -4.248 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.516 0.493 -2.682 1.00 0.00 H new ATOM 203 N ALA A 15 -5.349 4.548 -5.053 1.00 0.00 N ATOM 204 CA ALA A 15 -5.268 5.888 -5.624 1.00 0.00 C ATOM 205 C ALA A 15 -6.505 6.712 -5.279 1.00 0.00 C ATOM 206 O ALA A 15 -6.728 7.779 -5.851 1.00 0.00 O ATOM 207 CB ALA A 15 -5.089 5.806 -7.132 1.00 0.00 C ATOM 0 H ALA A 15 -5.526 3.809 -5.733 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.402 6.388 -5.191 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -5.030 6.812 -7.547 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.171 5.265 -7.361 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.938 5.282 -7.571 1.00 0.00 H new ATOM 213 N ASP A 16 -7.306 6.213 -4.342 1.00 0.00 N ATOM 214 CA ASP A 16 -8.517 6.908 -3.925 1.00 0.00 C ATOM 215 C ASP A 16 -8.878 6.568 -2.482 1.00 0.00 C ATOM 216 O ASP A 16 -9.935 6.963 -1.990 1.00 0.00 O ATOM 217 CB ASP A 16 -9.680 6.546 -4.851 1.00 0.00 C ATOM 218 CG ASP A 16 -9.959 7.626 -5.878 1.00 0.00 C ATOM 219 OD1 ASP A 16 -9.983 8.815 -5.498 1.00 0.00 O ATOM 220 OD2 ASP A 16 -10.154 7.282 -7.064 1.00 0.00 O ATOM 0 H ASP A 16 -7.138 5.331 -3.858 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.327 7.980 -3.987 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.455 5.611 -5.363 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.576 6.375 -4.255 1.00 0.00 H new ATOM 225 N GLY A 17 -7.997 5.833 -1.808 1.00 0.00 N ATOM 226 CA GLY A 17 -8.255 5.456 -0.429 1.00 0.00 C ATOM 227 C GLY A 17 -6.992 5.385 0.410 1.00 0.00 C ATOM 228 O GLY A 17 -6.311 6.392 0.606 1.00 0.00 O ATOM 0 H GLY A 17 -7.114 5.494 -2.190 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.941 6.176 0.017 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.753 4.487 -0.410 1.00 0.00 H new ATOM 232 N ARG A 18 -6.686 4.192 0.911 1.00 0.00 N ATOM 233 CA ARG A 18 -5.504 3.985 1.741 1.00 0.00 C ATOM 234 C ARG A 18 -4.900 2.605 1.491 1.00 0.00 C ATOM 235 O ARG A 18 -5.100 2.014 0.432 1.00 0.00 O ATOM 236 CB ARG A 18 -5.865 4.136 3.220 1.00 0.00 C ATOM 237 CG ARG A 18 -5.226 5.345 3.879 1.00 0.00 C ATOM 238 CD ARG A 18 -4.151 4.935 4.873 1.00 0.00 C ATOM 239 NE ARG A 18 -4.401 5.478 6.206 1.00 0.00 N ATOM 240 CZ ARG A 18 -3.714 5.125 7.288 1.00 0.00 C ATOM 241 NH1 ARG A 18 -2.733 4.236 7.196 1.00 0.00 N ATOM 242 NH2 ARG A 18 -4.006 5.661 8.465 1.00 0.00 N ATOM 0 H ARG A 18 -7.242 3.351 0.756 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.764 4.740 1.475 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.948 4.210 3.316 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.559 3.237 3.754 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.790 5.989 3.115 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -5.991 5.929 4.390 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.104 3.847 4.928 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.179 5.279 4.518 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.145 6.167 6.313 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.504 3.821 6.293 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.208 3.968 8.028 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.759 6.345 8.541 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -3.478 5.389 9.294 1.00 0.00 H new ATOM 256 N CYS A 19 -4.163 2.096 2.473 1.00 0.00 N ATOM 257 CA CYS A 19 -3.535 0.786 2.351 1.00 0.00 C ATOM 258 C CYS A 19 -4.545 -0.326 2.611 1.00 0.00 C ATOM 259 O CYS A 19 -4.812 -0.683 3.758 1.00 0.00 O ATOM 260 CB CYS A 19 -2.361 0.667 3.324 1.00 0.00 C ATOM 261 SG CYS A 19 -0.933 1.712 2.892 1.00 0.00 S ATOM 0 H CYS A 19 -3.987 2.569 3.359 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.162 0.681 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.703 0.932 4.324 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.038 -0.373 3.363 1.00 0.00 H new ATOM 266 N LYS A 20 -5.105 -0.867 1.532 1.00 0.00 N ATOM 267 CA LYS A 20 -6.087 -1.939 1.630 1.00 0.00 C ATOM 268 C LYS A 20 -5.565 -3.206 0.956 1.00 0.00 C ATOM 269 O LYS A 20 -4.661 -3.139 0.124 1.00 0.00 O ATOM 270 CB LYS A 20 -7.405 -1.504 0.984 1.00 0.00 C ATOM 271 CG LYS A 20 -8.099 -0.369 1.721 1.00 0.00 C ATOM 272 CD LYS A 20 -9.417 0.002 1.061 1.00 0.00 C ATOM 273 CE LYS A 20 -9.372 1.408 0.482 1.00 0.00 C ATOM 274 NZ LYS A 20 -10.608 1.732 -0.283 1.00 0.00 N ATOM 0 H LYS A 20 -4.893 -0.578 0.577 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.262 -2.154 2.684 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.212 -1.195 -0.043 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.077 -2.361 0.938 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.279 -0.662 2.755 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.445 0.503 1.746 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.643 -0.712 0.269 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.223 -0.067 1.791 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.245 2.129 1.289 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.505 1.504 -0.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.539 2.698 -0.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.716 1.059 -1.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.433 1.665 0.346 1.00 0.00 H new ATOM 288 N PRO A 21 -6.123 -4.384 1.307 1.00 0.00 N ATOM 289 CA PRO A 21 -5.697 -5.664 0.728 1.00 0.00 C ATOM 290 C PRO A 21 -5.580 -5.614 -0.794 1.00 0.00 C ATOM 291 O PRO A 21 -6.558 -5.829 -1.510 1.00 0.00 O ATOM 292 CB PRO A 21 -6.809 -6.624 1.147 1.00 0.00 C ATOM 293 CG PRO A 21 -7.331 -6.057 2.421 1.00 0.00 C ATOM 294 CD PRO A 21 -7.205 -4.562 2.297 1.00 0.00 C ATOM 0 HA PRO A 21 -4.705 -5.955 1.073 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.590 -6.682 0.389 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.428 -7.635 1.289 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.369 -6.348 2.580 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.762 -6.426 3.274 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.136 -4.108 1.959 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.954 -4.100 3.252 1.00 0.00 H new ATOM 302 N THR A 22 -4.371 -5.330 -1.277 1.00 0.00 N ATOM 303 CA THR A 22 -4.109 -5.250 -2.711 1.00 0.00 C ATOM 304 C THR A 22 -5.091 -4.312 -3.407 1.00 0.00 C ATOM 305 O THR A 22 -6.038 -4.759 -4.055 1.00 0.00 O ATOM 306 CB THR A 22 -4.183 -6.639 -3.375 1.00 0.00 C ATOM 307 OG1 THR A 22 -4.200 -7.662 -2.373 1.00 0.00 O ATOM 308 CG2 THR A 22 -2.998 -6.856 -4.305 1.00 0.00 C ATOM 0 H THR A 22 -3.555 -5.151 -0.692 1.00 0.00 H new ATOM 0 HA THR A 22 -3.099 -4.854 -2.822 1.00 0.00 H new ATOM 0 HB THR A 22 -5.101 -6.689 -3.960 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.249 -8.541 -2.804 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.071 -7.843 -4.763 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.002 -6.093 -5.084 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.071 -6.788 -3.735 1.00 0.00 H new ATOM 316 N PHE A 23 -4.857 -3.008 -3.270 1.00 0.00 N ATOM 317 CA PHE A 23 -5.719 -2.003 -3.888 1.00 0.00 C ATOM 318 C PHE A 23 -7.173 -2.193 -3.464 1.00 0.00 C ATOM 319 O PHE A 23 -7.401 -2.751 -2.369 1.00 0.00 O ATOM 320 CB PHE A 23 -5.604 -2.074 -5.414 1.00 0.00 C ATOM 321 CG PHE A 23 -5.492 -0.729 -6.076 1.00 0.00 C ATOM 322 CD1 PHE A 23 -4.457 0.134 -5.754 1.00 0.00 C ATOM 323 CD2 PHE A 23 -6.422 -0.330 -7.024 1.00 0.00 C ATOM 324 CE1 PHE A 23 -4.352 1.371 -6.363 1.00 0.00 C ATOM 325 CE2 PHE A 23 -6.322 0.904 -7.636 1.00 0.00 C ATOM 326 CZ PHE A 23 -5.285 1.756 -7.305 1.00 0.00 C ATOM 327 OXT PHE A 23 -8.071 -1.782 -4.228 1.00 0.00 O ATOM 0 H PHE A 23 -4.078 -2.623 -2.736 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.390 -1.020 -3.550 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.731 -2.672 -5.676 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.476 -2.593 -5.811 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -3.724 -0.163 -5.019 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -7.234 -0.992 -7.287 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.541 2.035 -6.102 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -7.053 1.203 -8.372 1.00 0.00 H new ATOM 0 HZ PHE A 23 -5.205 2.721 -7.783 1.00 0.00 H new TER 337 PHE A 23