USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 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+ -159:sc= -0.0203 (180deg=-0.24) USER MOD Single : A 2 ASN : amide:sc= -0.326 K(o=-0.33,f=-2.8!) USER MOD Single : A 9 THR OG1 : rot 73:sc= 0.145 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -170:sc= -0.753 USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= -0.152 (180deg=-0.159) USER MOD Single : A 22 THR OG1 : rot 57:sc= 0.034 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.884 5.215 14.533 1.00 0.00 N ATOM 2 CA GLU A 1 -7.099 3.908 13.859 1.00 0.00 C ATOM 3 C GLU A 1 -5.805 3.101 13.793 1.00 0.00 C ATOM 4 O GLU A 1 -5.660 2.088 14.477 1.00 0.00 O ATOM 5 CB GLU A 1 -7.631 4.169 12.448 1.00 0.00 C ATOM 6 CG GLU A 1 -9.067 4.668 12.421 1.00 0.00 C ATOM 7 CD GLU A 1 -10.077 3.537 12.384 1.00 0.00 C ATOM 8 OE1 GLU A 1 -10.082 2.777 11.393 1.00 0.00 O ATOM 9 OE2 GLU A 1 -10.864 3.413 13.346 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.793 5.580 14.882 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.232 5.090 15.333 1.00 0.00 H new ATOM 0 H3 GLU A 1 -6.476 5.892 13.856 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.820 3.325 14.431 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -6.991 4.903 11.958 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -7.564 3.249 11.868 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -9.250 5.285 13.301 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -9.210 5.306 11.549 1.00 0.00 H new ATOM 18 N ASN A 2 -4.869 3.557 12.964 1.00 0.00 N ATOM 19 CA ASN A 2 -3.588 2.876 12.807 1.00 0.00 C ATOM 20 C ASN A 2 -2.433 3.789 13.209 1.00 0.00 C ATOM 21 O ASN A 2 -2.625 4.983 13.441 1.00 0.00 O ATOM 22 CB ASN A 2 -3.410 2.415 11.360 1.00 0.00 C ATOM 23 CG ASN A 2 -3.041 0.947 11.258 1.00 0.00 C ATOM 24 OD1 ASN A 2 -2.777 0.288 12.264 1.00 0.00 O ATOM 25 ND2 ASN A 2 -3.020 0.427 10.036 1.00 0.00 N ATOM 0 H ASN A 2 -4.974 4.395 12.391 1.00 0.00 H new ATOM 0 HA ASN A 2 -3.583 2.006 13.463 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -4.334 2.593 10.809 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -2.634 3.015 10.884 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -2.778 -0.555 9.904 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -3.246 1.010 9.230 1.00 0.00 H new ATOM 32 N PHE A 3 -1.235 3.219 13.292 1.00 0.00 N ATOM 33 CA PHE A 3 -0.048 3.982 13.667 1.00 0.00 C ATOM 34 C PHE A 3 1.082 3.758 12.665 1.00 0.00 C ATOM 35 O PHE A 3 2.235 4.097 12.931 1.00 0.00 O ATOM 36 CB PHE A 3 0.423 3.597 15.074 1.00 0.00 C ATOM 37 CG PHE A 3 -0.607 2.858 15.881 1.00 0.00 C ATOM 38 CD1 PHE A 3 -1.506 3.548 16.679 1.00 0.00 C ATOM 39 CD2 PHE A 3 -0.673 1.474 15.844 1.00 0.00 C ATOM 40 CE1 PHE A 3 -2.454 2.871 17.424 1.00 0.00 C ATOM 41 CE2 PHE A 3 -1.619 0.792 16.586 1.00 0.00 C ATOM 42 CZ PHE A 3 -2.510 1.492 17.376 1.00 0.00 C ATOM 0 H PHE A 3 -1.060 2.232 13.105 1.00 0.00 H new ATOM 0 HA PHE A 3 -0.317 5.038 13.662 1.00 0.00 H new ATOM 0 HB2 PHE A 3 1.317 2.979 14.991 1.00 0.00 H new ATOM 0 HB3 PHE A 3 0.710 4.501 15.610 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -1.466 4.626 16.719 1.00 0.00 H new ATOM 0 HD2 PHE A 3 0.022 0.922 15.229 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -3.149 3.420 18.042 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -1.661 -0.287 16.548 1.00 0.00 H new ATOM 0 HZ PHE A 3 -3.250 0.961 17.956 1.00 0.00 H new ATOM 52 N VAL A 4 0.743 3.182 11.515 1.00 0.00 N ATOM 53 CA VAL A 4 1.730 2.912 10.477 1.00 0.00 C ATOM 54 C VAL A 4 1.656 3.951 9.362 1.00 0.00 C ATOM 55 O VAL A 4 0.628 4.600 9.170 1.00 0.00 O ATOM 56 CB VAL A 4 1.539 1.507 9.871 1.00 0.00 C ATOM 57 CG1 VAL A 4 1.603 0.446 10.959 1.00 0.00 C ATOM 58 CG2 VAL A 4 0.222 1.421 9.114 1.00 0.00 C ATOM 0 H VAL A 4 -0.207 2.894 11.280 1.00 0.00 H new ATOM 0 HA VAL A 4 2.710 2.964 10.952 1.00 0.00 H new ATOM 0 HB VAL A 4 2.349 1.325 9.164 1.00 0.00 H new ATOM 0 HG11 VAL A 4 1.466 -0.540 10.514 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.574 0.490 11.453 1.00 0.00 H new ATOM 0 HG13 VAL A 4 0.815 0.627 11.690 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.108 0.421 8.695 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.604 1.625 9.796 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.217 2.155 8.308 1.00 0.00 H new ATOM 68 N GLY A 5 2.754 4.098 8.626 1.00 0.00 N ATOM 69 CA GLY A 5 2.796 5.055 7.536 1.00 0.00 C ATOM 70 C GLY A 5 2.808 4.381 6.179 1.00 0.00 C ATOM 71 O GLY A 5 2.921 5.045 5.148 1.00 0.00 O ATOM 0 H GLY A 5 3.616 3.571 8.766 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.932 5.717 7.603 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.684 5.679 7.637 1.00 0.00 H new ATOM 75 N GLY A 6 2.690 3.057 6.181 1.00 0.00 N ATOM 76 CA GLY A 6 2.689 2.307 4.938 1.00 0.00 C ATOM 77 C GLY A 6 1.749 1.118 4.981 1.00 0.00 C ATOM 78 O GLY A 6 1.129 0.845 6.009 1.00 0.00 O ATOM 0 H GLY A 6 2.595 2.489 7.023 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.400 2.966 4.119 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.700 1.960 4.725 1.00 0.00 H new ATOM 82 N CYS A 7 1.641 0.413 3.860 1.00 0.00 N ATOM 83 CA CYS A 7 0.769 -0.749 3.767 1.00 0.00 C ATOM 84 C CYS A 7 1.545 -2.040 4.014 1.00 0.00 C ATOM 85 O CYS A 7 2.769 -2.076 3.886 1.00 0.00 O ATOM 86 CB CYS A 7 0.105 -0.796 2.392 1.00 0.00 C ATOM 87 SG CYS A 7 -0.234 0.843 1.672 1.00 0.00 S ATOM 0 H CYS A 7 2.149 0.628 3.002 1.00 0.00 H new ATOM 0 HA CYS A 7 0.002 -0.660 4.536 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.746 -1.355 1.710 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.832 -1.347 2.472 1.00 0.00 H new ATOM 92 N ALA A 8 0.821 -3.098 4.363 1.00 0.00 N ATOM 93 CA ALA A 8 1.431 -4.395 4.624 1.00 0.00 C ATOM 94 C ALA A 8 1.870 -5.064 3.329 1.00 0.00 C ATOM 95 O ALA A 8 1.671 -4.522 2.240 1.00 0.00 O ATOM 96 CB ALA A 8 0.462 -5.290 5.381 1.00 0.00 C ATOM 0 H ALA A 8 -0.193 -3.081 4.472 1.00 0.00 H new ATOM 0 HA ALA A 8 2.317 -4.236 5.238 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.930 -6.256 5.570 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.200 -4.822 6.330 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.440 -5.434 4.787 1.00 0.00 H new ATOM 102 N THR A 9 2.472 -6.242 3.458 1.00 0.00 N ATOM 103 CA THR A 9 2.948 -6.996 2.302 1.00 0.00 C ATOM 104 C THR A 9 1.868 -7.114 1.230 1.00 0.00 C ATOM 105 O THR A 9 2.014 -6.585 0.128 1.00 0.00 O ATOM 106 CB THR A 9 3.410 -8.408 2.704 1.00 0.00 C ATOM 107 OG1 THR A 9 3.375 -8.549 4.129 1.00 0.00 O ATOM 108 CG2 THR A 9 4.819 -8.680 2.198 1.00 0.00 C ATOM 0 H THR A 9 2.643 -6.697 4.355 1.00 0.00 H new ATOM 0 HA THR A 9 3.796 -6.443 1.897 1.00 0.00 H new ATOM 0 HB THR A 9 2.731 -9.131 2.251 1.00 0.00 H new ATOM 0 HG1 THR A 9 2.444 -8.612 4.429 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.124 -9.684 2.494 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.837 -8.601 1.111 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.506 -7.951 2.626 1.00 0.00 H new ATOM 116 N GLY A 10 0.784 -7.809 1.562 1.00 0.00 N ATOM 117 CA GLY A 10 -0.304 -7.981 0.617 1.00 0.00 C ATOM 118 C GLY A 10 -1.225 -6.777 0.567 1.00 0.00 C ATOM 119 O GLY A 10 -2.248 -6.798 -0.117 1.00 0.00 O ATOM 0 H GLY A 10 0.640 -8.256 2.468 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.107 -8.162 -0.376 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.881 -8.865 0.889 1.00 0.00 H new ATOM 123 N PHE A 11 -0.862 -5.726 1.297 1.00 0.00 N ATOM 124 CA PHE A 11 -1.664 -4.508 1.335 1.00 0.00 C ATOM 125 C PHE A 11 -1.110 -3.461 0.373 1.00 0.00 C ATOM 126 O PHE A 11 0.076 -3.131 0.415 1.00 0.00 O ATOM 127 CB PHE A 11 -1.699 -3.943 2.756 1.00 0.00 C ATOM 128 CG PHE A 11 -2.756 -4.559 3.631 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.878 -5.938 3.728 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.625 -3.762 4.358 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.847 -6.506 4.533 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.595 -4.325 5.164 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.707 -5.699 5.253 1.00 0.00 C ATOM 0 H PHE A 11 -0.018 -5.694 1.870 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.678 -4.759 1.024 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.724 -4.093 3.220 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.865 -2.867 2.705 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.208 -6.574 3.168 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.543 -2.687 4.294 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.932 -7.581 4.599 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.266 -3.691 5.725 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.464 -6.141 5.883 1.00 0.00 H new ATOM 143 N LYS A 12 -1.977 -2.942 -0.491 1.00 0.00 N ATOM 144 CA LYS A 12 -1.578 -1.930 -1.463 1.00 0.00 C ATOM 145 C LYS A 12 -2.378 -0.647 -1.266 1.00 0.00 C ATOM 146 O LYS A 12 -3.575 -0.690 -0.980 1.00 0.00 O ATOM 147 CB LYS A 12 -1.774 -2.456 -2.885 1.00 0.00 C ATOM 148 CG LYS A 12 -0.921 -1.742 -3.922 1.00 0.00 C ATOM 149 CD LYS A 12 -0.677 -2.618 -5.140 1.00 0.00 C ATOM 150 CE LYS A 12 0.806 -2.878 -5.352 1.00 0.00 C ATOM 151 NZ LYS A 12 1.075 -4.295 -5.721 1.00 0.00 N ATOM 0 H LYS A 12 -2.961 -3.206 -0.538 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.522 -1.706 -1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.540 -3.520 -2.905 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.824 -2.355 -3.159 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.415 -0.820 -4.229 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.034 -1.460 -3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.200 -3.567 -5.018 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.093 -2.136 -6.025 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.181 -2.221 -6.137 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.352 -2.630 -4.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.097 -4.430 -5.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.741 -4.921 -4.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.575 -4.525 -6.604 1.00 0.00 H new ATOM 165 N ARG A 13 -1.711 0.490 -1.421 1.00 0.00 N ATOM 166 CA ARG A 13 -2.362 1.785 -1.260 1.00 0.00 C ATOM 167 C ARG A 13 -3.232 2.108 -2.470 1.00 0.00 C ATOM 168 O ARG A 13 -2.790 1.992 -3.612 1.00 0.00 O ATOM 169 CB ARG A 13 -1.317 2.883 -1.059 1.00 0.00 C ATOM 170 CG ARG A 13 -1.819 4.061 -0.243 1.00 0.00 C ATOM 171 CD ARG A 13 -1.988 5.303 -1.104 1.00 0.00 C ATOM 172 NE ARG A 13 -0.744 5.679 -1.771 1.00 0.00 N ATOM 173 CZ ARG A 13 -0.566 5.629 -3.087 1.00 0.00 C ATOM 174 NH1 ARG A 13 -1.548 5.214 -3.877 1.00 0.00 N ATOM 175 NH2 ARG A 13 0.595 5.990 -3.617 1.00 0.00 N ATOM 0 H ARG A 13 -0.720 0.542 -1.658 1.00 0.00 H new ATOM 0 HA ARG A 13 -3.001 1.737 -0.378 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.444 2.456 -0.565 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.988 3.242 -2.034 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.772 3.805 0.219 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.118 4.270 0.566 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.761 5.124 -1.852 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.331 6.131 -0.483 1.00 0.00 H new ATOM 0 HE ARG A 13 0.033 5.999 -1.193 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -2.442 4.932 -3.474 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -1.409 5.177 -4.887 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.354 6.307 -3.014 1.00 0.00 H new ATOM 0 HH22 ARG A 13 0.729 5.951 -4.627 1.00 0.00 H new ATOM 189 N THR A 14 -4.471 2.513 -2.210 1.00 0.00 N ATOM 190 CA THR A 14 -5.404 2.852 -3.279 1.00 0.00 C ATOM 191 C THR A 14 -5.146 4.258 -3.806 1.00 0.00 C ATOM 192 O THR A 14 -4.842 5.172 -3.039 1.00 0.00 O ATOM 193 CB THR A 14 -6.866 2.749 -2.806 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.933 2.878 -1.381 1.00 0.00 O ATOM 195 CG2 THR A 14 -7.476 1.423 -3.227 1.00 0.00 C ATOM 0 H THR A 14 -4.852 2.614 -1.269 1.00 0.00 H new ATOM 0 HA THR A 14 -5.242 2.132 -4.081 1.00 0.00 H new ATOM 0 HB THR A 14 -7.432 3.557 -3.270 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.837 2.655 -1.074 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.509 1.372 -2.882 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.451 1.340 -4.314 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.906 0.604 -2.788 1.00 0.00 H new ATOM 203 N ALA A 15 -5.268 4.423 -5.119 1.00 0.00 N ATOM 204 CA ALA A 15 -5.043 5.718 -5.756 1.00 0.00 C ATOM 205 C ALA A 15 -6.129 6.726 -5.389 1.00 0.00 C ATOM 206 O ALA A 15 -6.179 7.822 -5.947 1.00 0.00 O ATOM 207 CB ALA A 15 -4.965 5.553 -7.266 1.00 0.00 C ATOM 0 H ALA A 15 -5.522 3.675 -5.765 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.094 6.108 -5.387 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.797 6.525 -7.730 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -4.142 4.884 -7.517 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.900 5.132 -7.635 1.00 0.00 H new ATOM 213 N ASP A 16 -6.994 6.356 -4.450 1.00 0.00 N ATOM 214 CA ASP A 16 -8.070 7.242 -4.018 1.00 0.00 C ATOM 215 C ASP A 16 -8.548 6.885 -2.614 1.00 0.00 C ATOM 216 O ASP A 16 -9.560 7.407 -2.144 1.00 0.00 O ATOM 217 CB ASP A 16 -9.240 7.175 -5.001 1.00 0.00 C ATOM 218 CG ASP A 16 -9.772 5.764 -5.173 1.00 0.00 C ATOM 219 OD1 ASP A 16 -9.215 5.017 -6.004 1.00 0.00 O ATOM 220 OD2 ASP A 16 -10.746 5.409 -4.477 1.00 0.00 O ATOM 0 H ASP A 16 -6.972 5.453 -3.975 1.00 0.00 H new ATOM 0 HA ASP A 16 -7.678 8.259 -3.997 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.043 7.823 -4.650 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -8.920 7.560 -5.969 1.00 0.00 H new ATOM 225 N GLY A 17 -7.818 5.997 -1.948 1.00 0.00 N ATOM 226 CA GLY A 17 -8.193 5.594 -0.605 1.00 0.00 C ATOM 227 C GLY A 17 -7.002 5.487 0.327 1.00 0.00 C ATOM 228 O GLY A 17 -6.280 6.461 0.537 1.00 0.00 O ATOM 0 H GLY A 17 -6.976 5.550 -2.312 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.904 6.314 -0.199 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.703 4.632 -0.648 1.00 0.00 H new ATOM 232 N ARG A 18 -6.800 4.298 0.888 1.00 0.00 N ATOM 233 CA ARG A 18 -5.694 4.061 1.806 1.00 0.00 C ATOM 234 C ARG A 18 -5.102 2.667 1.606 1.00 0.00 C ATOM 235 O ARG A 18 -5.286 2.048 0.559 1.00 0.00 O ATOM 236 CB ARG A 18 -6.167 4.224 3.250 1.00 0.00 C ATOM 237 CG ARG A 18 -5.529 5.400 3.962 1.00 0.00 C ATOM 238 CD ARG A 18 -4.097 5.094 4.371 1.00 0.00 C ATOM 239 NE ARG A 18 -3.425 6.265 4.926 1.00 0.00 N ATOM 240 CZ ARG A 18 -2.867 6.293 6.132 1.00 0.00 C ATOM 241 NH1 ARG A 18 -2.893 5.216 6.904 1.00 0.00 N ATOM 242 NH2 ARG A 18 -2.281 7.400 6.566 1.00 0.00 N ATOM 0 H ARG A 18 -7.390 3.483 0.721 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.916 4.795 1.596 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.250 4.348 3.258 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.946 3.311 3.802 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.543 6.273 3.310 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.115 5.653 4.846 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.094 4.291 5.108 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.542 4.734 3.505 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.381 7.110 4.356 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.342 4.362 6.573 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.464 5.241 7.829 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.258 8.231 5.974 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -1.853 7.421 7.492 1.00 0.00 H new ATOM 256 N CYS A 19 -4.388 2.180 2.619 1.00 0.00 N ATOM 257 CA CYS A 19 -3.767 0.862 2.553 1.00 0.00 C ATOM 258 C CYS A 19 -4.786 -0.238 2.833 1.00 0.00 C ATOM 259 O CYS A 19 -5.271 -0.380 3.955 1.00 0.00 O ATOM 260 CB CYS A 19 -2.614 0.767 3.555 1.00 0.00 C ATOM 261 SG CYS A 19 -1.195 1.839 3.160 1.00 0.00 S ATOM 0 H CYS A 19 -4.226 2.679 3.494 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.378 0.724 1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.986 1.026 4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.272 -0.267 3.603 1.00 0.00 H new ATOM 266 N LYS A 20 -5.100 -1.015 1.802 1.00 0.00 N ATOM 267 CA LYS A 20 -6.057 -2.109 1.927 1.00 0.00 C ATOM 268 C LYS A 20 -5.558 -3.340 1.172 1.00 0.00 C ATOM 269 O LYS A 20 -4.725 -3.221 0.276 1.00 0.00 O ATOM 270 CB LYS A 20 -7.427 -1.680 1.394 1.00 0.00 C ATOM 271 CG LYS A 20 -8.437 -1.382 2.491 1.00 0.00 C ATOM 272 CD LYS A 20 -9.866 -1.568 2.003 1.00 0.00 C ATOM 273 CE LYS A 20 -10.220 -3.040 1.856 1.00 0.00 C ATOM 274 NZ LYS A 20 -10.406 -3.702 3.178 1.00 0.00 N ATOM 0 H LYS A 20 -4.705 -0.907 0.868 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.157 -2.364 2.982 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.305 -0.793 0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.821 -2.468 0.752 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.254 -2.038 3.342 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.302 -0.359 2.842 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.555 -1.096 2.703 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.992 -1.065 1.044 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.134 -3.137 1.270 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.431 -3.550 1.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.679 -4.695 3.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -9.516 -3.662 3.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.153 -3.211 3.710 1.00 0.00 H new ATOM 288 N PRO A 21 -6.058 -4.542 1.526 1.00 0.00 N ATOM 289 CA PRO A 21 -5.650 -5.793 0.873 1.00 0.00 C ATOM 290 C PRO A 21 -5.622 -5.677 -0.649 1.00 0.00 C ATOM 291 O PRO A 21 -6.641 -5.867 -1.314 1.00 0.00 O ATOM 292 CB PRO A 21 -6.725 -6.782 1.314 1.00 0.00 C ATOM 293 CG PRO A 21 -7.174 -6.280 2.643 1.00 0.00 C ATOM 294 CD PRO A 21 -7.055 -4.779 2.590 1.00 0.00 C ATOM 0 HA PRO A 21 -4.637 -6.087 1.150 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.550 -6.814 0.603 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.327 -7.794 1.386 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.202 -6.582 2.846 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.558 -6.691 3.442 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.010 -4.310 2.355 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.726 -4.370 3.545 1.00 0.00 H new ATOM 302 N THR A 22 -4.445 -5.360 -1.188 1.00 0.00 N ATOM 303 CA THR A 22 -4.264 -5.211 -2.630 1.00 0.00 C ATOM 304 C THR A 22 -5.372 -4.360 -3.244 1.00 0.00 C ATOM 305 O THR A 22 -6.306 -4.883 -3.853 1.00 0.00 O ATOM 306 CB THR A 22 -4.217 -6.577 -3.344 1.00 0.00 C ATOM 307 OG1 THR A 22 -4.993 -7.542 -2.623 1.00 0.00 O ATOM 308 CG2 THR A 22 -2.783 -7.067 -3.472 1.00 0.00 C ATOM 0 H THR A 22 -3.598 -5.201 -0.643 1.00 0.00 H new ATOM 0 HA THR A 22 -3.307 -4.709 -2.772 1.00 0.00 H new ATOM 0 HB THR A 22 -4.637 -6.453 -4.342 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.913 -7.218 -2.529 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.772 -8.032 -3.978 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.203 -6.347 -4.050 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.345 -7.173 -2.480 1.00 0.00 H new ATOM 316 N PHE A 23 -5.258 -3.043 -3.080 1.00 0.00 N ATOM 317 CA PHE A 23 -6.246 -2.112 -3.617 1.00 0.00 C ATOM 318 C PHE A 23 -7.637 -2.414 -3.066 1.00 0.00 C ATOM 319 O PHE A 23 -7.763 -2.574 -1.834 1.00 0.00 O ATOM 320 CB PHE A 23 -6.260 -2.176 -5.147 1.00 0.00 C ATOM 321 CG PHE A 23 -6.550 -0.857 -5.803 1.00 0.00 C ATOM 322 CD1 PHE A 23 -5.552 0.094 -5.947 1.00 0.00 C ATOM 323 CD2 PHE A 23 -7.819 -0.567 -6.277 1.00 0.00 C ATOM 324 CE1 PHE A 23 -5.816 1.308 -6.552 1.00 0.00 C ATOM 325 CE2 PHE A 23 -8.088 0.645 -6.882 1.00 0.00 C ATOM 326 CZ PHE A 23 -7.086 1.585 -7.021 1.00 0.00 C ATOM 327 OXT PHE A 23 -8.590 -2.490 -3.871 1.00 0.00 O ATOM 0 H PHE A 23 -4.490 -2.597 -2.579 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.966 -1.105 -3.307 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.294 -2.541 -5.496 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -7.008 -2.902 -5.465 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.557 -0.116 -5.582 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -8.607 -1.298 -6.172 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -5.030 2.041 -6.658 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -9.082 0.858 -7.246 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.294 2.533 -7.494 1.00 0.00 H new TER 337 PHE A 23