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+ -156:sc= 0.00298 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.0573 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.5 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.696 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 9.347 11.256 12.206 1.00 0.00 N ATOM 2 CA GLU A 1 7.884 11.018 12.092 1.00 0.00 C ATOM 3 C GLU A 1 7.591 9.607 11.591 1.00 0.00 C ATOM 4 O GLU A 1 8.507 8.827 11.331 1.00 0.00 O ATOM 5 CB GLU A 1 7.294 12.049 11.129 1.00 0.00 C ATOM 6 CG GLU A 1 6.110 12.811 11.703 1.00 0.00 C ATOM 7 CD GLU A 1 4.778 12.213 11.294 1.00 0.00 C ATOM 8 OE1 GLU A 1 4.698 11.641 10.187 1.00 0.00 O ATOM 9 OE2 GLU A 1 3.814 12.317 12.083 1.00 0.00 O ATOM 0 H1 GLU A 1 9.523 12.012 12.898 1.00 0.00 H new ATOM 0 H2 GLU A 1 9.817 10.383 12.520 1.00 0.00 H new ATOM 0 H3 GLU A 1 9.726 11.539 11.280 1.00 0.00 H new ATOM 0 HA GLU A 1 7.430 11.119 13.078 1.00 0.00 H new ATOM 0 HB2 GLU A 1 8.072 12.760 10.850 1.00 0.00 H new ATOM 0 HB3 GLU A 1 6.981 11.543 10.215 1.00 0.00 H new ATOM 0 HG2 GLU A 1 6.181 12.820 12.791 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.155 13.848 11.372 1.00 0.00 H new ATOM 18 N ASN A 2 6.307 9.290 11.458 1.00 0.00 N ATOM 19 CA ASN A 2 5.889 7.975 10.987 1.00 0.00 C ATOM 20 C ASN A 2 5.691 7.979 9.473 1.00 0.00 C ATOM 21 O ASN A 2 4.565 7.888 8.983 1.00 0.00 O ATOM 22 CB ASN A 2 4.595 7.550 11.684 1.00 0.00 C ATOM 23 CG ASN A 2 4.731 7.529 13.195 1.00 0.00 C ATOM 24 OD1 ASN A 2 5.837 7.459 13.729 1.00 0.00 O ATOM 25 ND2 ASN A 2 3.601 7.589 13.893 1.00 0.00 N ATOM 0 H ASN A 2 5.538 9.926 11.670 1.00 0.00 H new ATOM 0 HA ASN A 2 6.675 7.260 11.230 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.793 8.233 11.404 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.306 6.559 11.334 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.630 7.578 14.913 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.705 7.646 13.409 1.00 0.00 H new ATOM 32 N PHE A 3 6.794 8.084 8.738 1.00 0.00 N ATOM 33 CA PHE A 3 6.745 8.102 7.280 1.00 0.00 C ATOM 34 C PHE A 3 7.684 7.053 6.690 1.00 0.00 C ATOM 35 O PHE A 3 8.115 7.166 5.543 1.00 0.00 O ATOM 36 CB PHE A 3 7.112 9.490 6.751 1.00 0.00 C ATOM 37 CG PHE A 3 6.109 10.048 5.782 1.00 0.00 C ATOM 38 CD1 PHE A 3 5.935 9.470 4.534 1.00 0.00 C ATOM 39 CD2 PHE A 3 5.339 11.149 6.119 1.00 0.00 C ATOM 40 CE1 PHE A 3 5.013 9.981 3.640 1.00 0.00 C ATOM 41 CE2 PHE A 3 4.415 11.666 5.229 1.00 0.00 C ATOM 42 CZ PHE A 3 4.252 11.081 3.989 1.00 0.00 C ATOM 0 H PHE A 3 7.733 8.158 9.129 1.00 0.00 H new ATOM 0 HA PHE A 3 5.726 7.864 6.974 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.212 10.176 7.592 1.00 0.00 H new ATOM 0 HB3 PHE A 3 8.086 9.438 6.264 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.527 8.610 4.257 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.462 11.609 7.088 1.00 0.00 H new ATOM 0 HE1 PHE A 3 4.887 9.522 2.671 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.822 12.526 5.504 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.531 11.482 3.293 1.00 0.00 H new ATOM 52 N VAL A 4 7.994 6.033 7.483 1.00 0.00 N ATOM 53 CA VAL A 4 8.880 4.960 7.042 1.00 0.00 C ATOM 54 C VAL A 4 8.109 3.658 6.850 1.00 0.00 C ATOM 55 O VAL A 4 8.680 2.636 6.471 1.00 0.00 O ATOM 56 CB VAL A 4 10.024 4.722 8.046 1.00 0.00 C ATOM 57 CG1 VAL A 4 11.227 5.587 7.702 1.00 0.00 C ATOM 58 CG2 VAL A 4 9.556 4.988 9.470 1.00 0.00 C ATOM 0 H VAL A 4 7.645 5.926 8.435 1.00 0.00 H new ATOM 0 HA VAL A 4 9.306 5.274 6.089 1.00 0.00 H new ATOM 0 HB VAL A 4 10.326 3.677 7.979 1.00 0.00 H new ATOM 0 HG11 VAL A 4 12.024 5.405 8.423 1.00 0.00 H new ATOM 0 HG12 VAL A 4 11.579 5.339 6.701 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.941 6.638 7.736 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.380 4.814 10.162 1.00 0.00 H new ATOM 0 HG22 VAL A 4 9.222 6.022 9.556 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.730 4.319 9.713 1.00 0.00 H new ATOM 68 N GLY A 5 6.804 3.706 7.112 1.00 0.00 N ATOM 69 CA GLY A 5 5.971 2.527 6.962 1.00 0.00 C ATOM 70 C GLY A 5 4.858 2.735 5.953 1.00 0.00 C ATOM 71 O GLY A 5 5.051 3.404 4.938 1.00 0.00 O ATOM 0 H GLY A 5 6.310 4.542 7.426 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.589 1.685 6.650 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.539 2.264 7.928 1.00 0.00 H new ATOM 75 N GLY A 6 3.690 2.165 6.233 1.00 0.00 N ATOM 76 CA GLY A 6 2.562 2.307 5.332 1.00 0.00 C ATOM 77 C GLY A 6 1.703 1.060 5.265 1.00 0.00 C ATOM 78 O GLY A 6 1.178 0.605 6.282 1.00 0.00 O ATOM 0 H GLY A 6 3.505 1.608 7.067 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.949 3.148 5.655 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.928 2.544 4.333 1.00 0.00 H new ATOM 82 N CYS A 7 1.556 0.509 4.065 1.00 0.00 N ATOM 83 CA CYS A 7 0.751 -0.690 3.865 1.00 0.00 C ATOM 84 C CYS A 7 1.585 -1.951 4.062 1.00 0.00 C ATOM 85 O CYS A 7 2.816 -1.908 4.027 1.00 0.00 O ATOM 86 CB CYS A 7 0.137 -0.687 2.464 1.00 0.00 C ATOM 87 SG CYS A 7 -0.031 0.971 1.728 1.00 0.00 S ATOM 0 H CYS A 7 1.985 0.875 3.215 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.047 -0.687 4.608 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.752 -1.303 1.808 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.847 -1.154 2.509 1.00 0.00 H new ATOM 92 N ALA A 8 0.904 -3.074 4.267 1.00 0.00 N ATOM 93 CA ALA A 8 1.573 -4.354 4.470 1.00 0.00 C ATOM 94 C ALA A 8 1.920 -5.006 3.138 1.00 0.00 C ATOM 95 O ALA A 8 1.604 -4.475 2.072 1.00 0.00 O ATOM 96 CB ALA A 8 0.698 -5.282 5.299 1.00 0.00 C ATOM 0 H ALA A 8 -0.114 -3.123 4.297 1.00 0.00 H new ATOM 0 HA ALA A 8 2.502 -4.169 5.010 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.210 -6.233 5.442 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.501 -4.826 6.269 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.245 -5.452 4.780 1.00 0.00 H new ATOM 102 N THR A 9 2.574 -6.160 3.209 1.00 0.00 N ATOM 103 CA THR A 9 2.969 -6.893 2.011 1.00 0.00 C ATOM 104 C THR A 9 1.767 -7.170 1.113 1.00 0.00 C ATOM 105 O THR A 9 1.817 -6.940 -0.095 1.00 0.00 O ATOM 106 CB THR A 9 3.647 -8.228 2.367 1.00 0.00 C ATOM 107 OG1 THR A 9 4.359 -8.102 3.603 1.00 0.00 O ATOM 108 CG2 THR A 9 4.606 -8.658 1.266 1.00 0.00 C ATOM 0 H THR A 9 2.842 -6.609 4.085 1.00 0.00 H new ATOM 0 HA THR A 9 3.681 -6.264 1.477 1.00 0.00 H new ATOM 0 HB THR A 9 2.872 -8.987 2.470 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.786 -8.956 3.823 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.073 -9.604 1.540 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.057 -8.781 0.333 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.376 -7.897 1.136 1.00 0.00 H new ATOM 116 N GLY A 10 0.686 -7.662 1.712 1.00 0.00 N ATOM 117 CA GLY A 10 -0.514 -7.959 0.951 1.00 0.00 C ATOM 118 C GLY A 10 -1.419 -6.751 0.803 1.00 0.00 C ATOM 119 O GLY A 10 -2.428 -6.806 0.100 1.00 0.00 O ATOM 0 H GLY A 10 0.620 -7.860 2.710 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.233 -8.322 -0.038 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.063 -8.763 1.442 1.00 0.00 H new ATOM 123 N PHE A 11 -1.055 -5.660 1.469 1.00 0.00 N ATOM 124 CA PHE A 11 -1.839 -4.432 1.412 1.00 0.00 C ATOM 125 C PHE A 11 -1.231 -3.444 0.421 1.00 0.00 C ATOM 126 O PHE A 11 -0.070 -3.055 0.551 1.00 0.00 O ATOM 127 CB PHE A 11 -1.924 -3.796 2.801 1.00 0.00 C ATOM 128 CG PHE A 11 -2.966 -4.418 3.689 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.938 -5.776 3.970 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.973 -3.646 4.243 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.895 -6.349 4.785 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.933 -4.213 5.060 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.894 -5.567 5.332 1.00 0.00 C ATOM 0 H PHE A 11 -0.222 -5.601 2.055 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.844 -4.684 1.073 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.951 -3.875 3.287 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.140 -2.733 2.691 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.159 -6.393 3.547 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.009 -2.587 4.034 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.862 -7.408 4.994 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.713 -3.598 5.485 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.642 -6.013 5.970 1.00 0.00 H new ATOM 143 N LYS A 12 -2.019 -3.044 -0.571 1.00 0.00 N ATOM 144 CA LYS A 12 -1.554 -2.104 -1.585 1.00 0.00 C ATOM 145 C LYS A 12 -2.145 -0.716 -1.358 1.00 0.00 C ATOM 146 O LYS A 12 -3.295 -0.579 -0.939 1.00 0.00 O ATOM 147 CB LYS A 12 -1.924 -2.606 -2.982 1.00 0.00 C ATOM 148 CG LYS A 12 -1.068 -2.010 -4.086 1.00 0.00 C ATOM 149 CD LYS A 12 -0.599 -3.074 -5.063 1.00 0.00 C ATOM 150 CE LYS A 12 0.917 -3.177 -5.087 1.00 0.00 C ATOM 151 NZ LYS A 12 1.459 -3.061 -6.469 1.00 0.00 N ATOM 0 H LYS A 12 -2.982 -3.356 -0.695 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.469 -2.032 -1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.830 -3.692 -3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.970 -2.372 -3.178 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.639 -1.250 -4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.204 -1.510 -3.648 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.026 -4.038 -4.786 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.965 -2.839 -6.062 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.344 -2.393 -4.462 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.223 -4.130 -4.656 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.496 -3.136 -6.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.071 -3.825 -7.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.189 -2.141 -6.872 1.00 0.00 H new ATOM 165 N ARG A 13 -1.347 0.310 -1.639 1.00 0.00 N ATOM 166 CA ARG A 13 -1.786 1.691 -1.468 1.00 0.00 C ATOM 167 C ARG A 13 -2.736 2.102 -2.590 1.00 0.00 C ATOM 168 O ARG A 13 -2.337 2.197 -3.751 1.00 0.00 O ATOM 169 CB ARG A 13 -0.578 2.632 -1.433 1.00 0.00 C ATOM 170 CG ARG A 13 -0.943 4.105 -1.537 1.00 0.00 C ATOM 171 CD ARG A 13 -1.638 4.602 -0.279 1.00 0.00 C ATOM 172 NE ARG A 13 -0.757 4.565 0.885 1.00 0.00 N ATOM 173 CZ ARG A 13 0.264 5.398 1.065 1.00 0.00 C ATOM 174 NH1 ARG A 13 0.533 6.330 0.160 1.00 0.00 N ATOM 175 NH2 ARG A 13 1.018 5.300 2.152 1.00 0.00 N ATOM 0 H ARG A 13 -0.393 0.211 -1.986 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.320 1.763 -0.520 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.029 2.468 -0.506 1.00 0.00 H new ATOM 0 HB3 ARG A 13 0.094 2.375 -2.252 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -0.041 4.692 -1.711 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -1.594 4.259 -2.398 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.987 5.622 -0.437 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.519 3.990 -0.086 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.935 3.860 1.601 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.044 6.409 -0.677 1.00 0.00 H new ATOM 0 HH12 ARG A 13 1.317 6.967 0.302 1.00 0.00 H new ATOM 0 HH21 ARG A 13 0.815 4.585 2.851 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.801 5.939 2.289 1.00 0.00 H new ATOM 189 N THR A 14 -3.991 2.347 -2.231 1.00 0.00 N ATOM 190 CA THR A 14 -4.999 2.752 -3.202 1.00 0.00 C ATOM 191 C THR A 14 -4.954 4.257 -3.437 1.00 0.00 C ATOM 192 O THR A 14 -5.013 5.045 -2.493 1.00 0.00 O ATOM 193 CB THR A 14 -6.416 2.357 -2.741 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.834 3.196 -1.658 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.457 0.901 -2.303 1.00 0.00 C ATOM 0 H THR A 14 -4.334 2.272 -1.273 1.00 0.00 H new ATOM 0 HA THR A 14 -4.772 2.232 -4.133 1.00 0.00 H new ATOM 0 HB THR A 14 -7.095 2.487 -3.584 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.736 2.938 -1.374 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.467 0.646 -1.982 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.169 0.262 -3.138 1.00 0.00 H new ATOM 0 HG23 THR A 14 -5.764 0.751 -1.475 1.00 0.00 H new ATOM 203 N ALA A 15 -4.849 4.652 -4.703 1.00 0.00 N ATOM 204 CA ALA A 15 -4.794 6.065 -5.061 1.00 0.00 C ATOM 205 C ALA A 15 -6.174 6.712 -4.972 1.00 0.00 C ATOM 206 O ALA A 15 -6.396 7.797 -5.510 1.00 0.00 O ATOM 207 CB ALA A 15 -4.220 6.231 -6.459 1.00 0.00 C ATOM 0 H ALA A 15 -4.800 4.014 -5.497 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.141 6.569 -4.348 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.184 7.290 -6.714 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.213 5.816 -6.490 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -4.851 5.706 -7.176 1.00 0.00 H new ATOM 213 N ASP A 16 -7.096 6.040 -4.290 1.00 0.00 N ATOM 214 CA ASP A 16 -8.452 6.551 -4.131 1.00 0.00 C ATOM 215 C ASP A 16 -8.919 6.420 -2.684 1.00 0.00 C ATOM 216 O ASP A 16 -9.983 6.920 -2.319 1.00 0.00 O ATOM 217 CB ASP A 16 -9.413 5.806 -5.060 1.00 0.00 C ATOM 218 CG ASP A 16 -9.043 4.344 -5.221 1.00 0.00 C ATOM 219 OD1 ASP A 16 -8.191 4.038 -6.081 1.00 0.00 O ATOM 220 OD2 ASP A 16 -9.607 3.505 -4.486 1.00 0.00 O ATOM 0 H ASP A 16 -6.928 5.141 -3.839 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.448 7.608 -4.397 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.426 5.880 -4.666 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.415 6.287 -6.038 1.00 0.00 H new ATOM 225 N GLY A 17 -8.117 5.744 -1.867 1.00 0.00 N ATOM 226 CA GLY A 17 -8.468 5.560 -0.470 1.00 0.00 C ATOM 227 C GLY A 17 -7.254 5.520 0.436 1.00 0.00 C ATOM 228 O GLY A 17 -6.704 6.562 0.795 1.00 0.00 O ATOM 0 H GLY A 17 -7.232 5.321 -2.147 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.125 6.370 -0.155 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -9.030 4.632 -0.360 1.00 0.00 H new ATOM 232 N ARG A 18 -6.837 4.314 0.806 1.00 0.00 N ATOM 233 CA ARG A 18 -5.682 4.132 1.678 1.00 0.00 C ATOM 234 C ARG A 18 -5.059 2.754 1.466 1.00 0.00 C ATOM 235 O ARG A 18 -5.221 2.150 0.406 1.00 0.00 O ATOM 236 CB ARG A 18 -6.094 4.310 3.142 1.00 0.00 C ATOM 237 CG ARG A 18 -5.954 5.738 3.645 1.00 0.00 C ATOM 238 CD ARG A 18 -5.174 5.798 4.948 1.00 0.00 C ATOM 239 NE ARG A 18 -5.798 6.693 5.919 1.00 0.00 N ATOM 240 CZ ARG A 18 -5.616 6.600 7.233 1.00 0.00 C ATOM 241 NH1 ARG A 18 -4.826 5.659 7.732 1.00 0.00 N ATOM 242 NH2 ARG A 18 -6.223 7.450 8.049 1.00 0.00 N ATOM 0 H ARG A 18 -7.284 3.445 0.514 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.937 4.887 1.428 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.130 3.992 3.260 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.486 3.653 3.764 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.450 6.342 2.891 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.943 6.171 3.792 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.100 4.797 5.373 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.157 6.134 4.746 1.00 0.00 H new ATOM 0 HE ARG A 18 -6.408 7.432 5.569 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.356 5.004 7.107 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.689 5.590 8.740 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -6.830 8.176 7.669 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.083 7.378 9.057 1.00 0.00 H new ATOM 256 N CYS A 19 -4.347 2.261 2.476 1.00 0.00 N ATOM 257 CA CYS A 19 -3.705 0.954 2.387 1.00 0.00 C ATOM 258 C CYS A 19 -4.713 -0.165 2.628 1.00 0.00 C ATOM 259 O CYS A 19 -5.010 -0.512 3.772 1.00 0.00 O ATOM 260 CB CYS A 19 -2.562 0.855 3.400 1.00 0.00 C ATOM 261 SG CYS A 19 -1.172 1.984 3.067 1.00 0.00 S ATOM 0 H CYS A 19 -4.201 2.745 3.362 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.301 0.843 1.381 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.954 1.063 4.395 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.189 -0.169 3.412 1.00 0.00 H new ATOM 266 N LYS A 20 -5.234 -0.725 1.541 1.00 0.00 N ATOM 267 CA LYS A 20 -6.209 -1.807 1.624 1.00 0.00 C ATOM 268 C LYS A 20 -5.635 -3.093 1.036 1.00 0.00 C ATOM 269 O LYS A 20 -4.703 -3.051 0.234 1.00 0.00 O ATOM 270 CB LYS A 20 -7.492 -1.418 0.887 1.00 0.00 C ATOM 271 CG LYS A 20 -8.344 -0.407 1.640 1.00 0.00 C ATOM 272 CD LYS A 20 -9.795 -0.852 1.722 1.00 0.00 C ATOM 273 CE LYS A 20 -10.748 0.325 1.592 1.00 0.00 C ATOM 274 NZ LYS A 20 -11.562 0.520 2.824 1.00 0.00 N ATOM 0 H LYS A 20 -4.996 -0.446 0.589 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.443 -1.981 2.674 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.231 -1.006 -0.088 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.083 -2.316 0.706 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.946 -0.272 2.646 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.287 0.561 1.142 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.000 -1.576 0.933 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.968 -1.358 2.672 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.179 1.232 1.386 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.410 0.164 0.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.199 1.332 2.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.125 -0.335 3.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.932 0.700 3.632 1.00 0.00 H new ATOM 288 N PRO A 21 -6.183 -4.258 1.428 1.00 0.00 N ATOM 289 CA PRO A 21 -5.715 -5.554 0.931 1.00 0.00 C ATOM 290 C PRO A 21 -5.747 -5.631 -0.592 1.00 0.00 C ATOM 291 O PRO A 21 -6.802 -5.833 -1.192 1.00 0.00 O ATOM 292 CB PRO A 21 -6.693 -6.568 1.543 1.00 0.00 C ATOM 293 CG PRO A 21 -7.843 -5.763 2.052 1.00 0.00 C ATOM 294 CD PRO A 21 -7.296 -4.403 2.377 1.00 0.00 C ATOM 0 HA PRO A 21 -4.677 -5.739 1.208 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.022 -7.293 0.799 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.221 -7.130 2.349 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.632 -5.696 1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.281 -6.227 2.936 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.046 -3.624 2.241 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.956 -4.342 3.411 1.00 0.00 H new ATOM 302 N THR A 22 -4.577 -5.460 -1.207 1.00 0.00 N ATOM 303 CA THR A 22 -4.452 -5.502 -2.661 1.00 0.00 C ATOM 304 C THR A 22 -5.479 -4.592 -3.331 1.00 0.00 C ATOM 305 O THR A 22 -6.482 -5.062 -3.871 1.00 0.00 O ATOM 306 CB THR A 22 -4.610 -6.936 -3.207 1.00 0.00 C ATOM 307 OG1 THR A 22 -5.099 -7.809 -2.181 1.00 0.00 O ATOM 308 CG2 THR A 22 -3.283 -7.461 -3.733 1.00 0.00 C ATOM 0 H THR A 22 -3.699 -5.290 -0.717 1.00 0.00 H new ATOM 0 HA THR A 22 -3.449 -5.147 -2.898 1.00 0.00 H new ATOM 0 HB THR A 22 -5.328 -6.908 -4.027 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.196 -8.715 -2.541 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.417 -8.474 -4.113 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.929 -6.816 -4.537 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.550 -7.471 -2.926 1.00 0.00 H new ATOM 316 N PHE A 23 -5.219 -3.286 -3.292 1.00 0.00 N ATOM 317 CA PHE A 23 -6.114 -2.302 -3.893 1.00 0.00 C ATOM 318 C PHE A 23 -7.533 -2.447 -3.349 1.00 0.00 C ATOM 319 O PHE A 23 -8.378 -3.046 -4.048 1.00 0.00 O ATOM 320 CB PHE A 23 -6.118 -2.448 -5.416 1.00 0.00 C ATOM 321 CG PHE A 23 -6.284 -1.143 -6.142 1.00 0.00 C ATOM 322 CD1 PHE A 23 -7.549 -0.650 -6.425 1.00 0.00 C ATOM 323 CD2 PHE A 23 -5.178 -0.411 -6.540 1.00 0.00 C ATOM 324 CE1 PHE A 23 -7.705 0.550 -7.092 1.00 0.00 C ATOM 325 CE2 PHE A 23 -5.328 0.790 -7.207 1.00 0.00 C ATOM 326 CZ PHE A 23 -6.593 1.271 -7.484 1.00 0.00 C ATOM 327 OXT PHE A 23 -7.788 -1.962 -2.226 1.00 0.00 O ATOM 0 H PHE A 23 -4.393 -2.885 -2.849 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.748 -1.309 -3.632 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.184 -2.914 -5.731 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.924 -3.122 -5.707 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.421 -1.210 -6.121 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.187 -0.783 -6.327 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.695 0.924 -7.307 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.457 1.352 -7.511 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.713 2.209 -8.006 1.00 0.00 H new TER 337 PHE A 23