USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 222 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot -122:sc= 0.442 USER MOD Single : A 12 SER OG : rot -83:sc= 0.983 USER MOD Single : A 16 HIS : no HD1:sc=-0.000762 X(o=-0.00076,f=0) USER MOD Single : A 17 GLN : amide:sc= -0.344 K(o=-0.34,f=-2) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 1.13 K(o=1.1,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 14.208 9.792 1.630 1.00 6.65 N ATOM 2 CA PHE A 1 14.607 8.418 2.008 1.00 5.79 C ATOM 3 C PHE A 1 13.762 7.406 1.242 1.00 5.41 C ATOM 4 O PHE A 1 12.789 6.863 1.768 1.00 5.59 O ATOM 5 CB PHE A 1 14.438 8.219 3.518 1.00 5.54 C ATOM 6 CG PHE A 1 15.015 6.934 4.042 1.00 5.21 C ATOM 7 CD1 PHE A 1 14.191 5.886 4.414 1.00 4.95 C ATOM 8 CD2 PHE A 1 16.385 6.780 4.168 1.00 5.55 C ATOM 9 CE1 PHE A 1 14.722 4.708 4.902 1.00 5.03 C ATOM 10 CE2 PHE A 1 16.922 5.605 4.654 1.00 5.75 C ATOM 11 CZ PHE A 1 16.089 4.567 5.021 1.00 5.49 C ATOM 0 H1 PHE A 1 14.787 10.478 2.155 1.00 6.65 H new ATOM 0 H2 PHE A 1 14.352 9.927 0.609 1.00 6.65 H new ATOM 0 H3 PHE A 1 13.204 9.938 1.860 1.00 6.65 H new ATOM 0 HA PHE A 1 15.656 8.267 1.752 1.00 5.79 H new ATOM 0 HB2 PHE A 1 14.909 9.053 4.037 1.00 5.54 H new ATOM 0 HB3 PHE A 1 13.376 8.252 3.760 1.00 5.54 H new ATOM 0 HD1 PHE A 1 13.120 5.991 4.322 1.00 4.95 H new ATOM 0 HD2 PHE A 1 17.041 7.589 3.883 1.00 5.55 H new ATOM 0 HE1 PHE A 1 14.068 3.898 5.190 1.00 5.03 H new ATOM 0 HE2 PHE A 1 17.993 5.498 4.747 1.00 5.75 H new ATOM 0 HZ PHE A 1 16.507 3.646 5.401 1.00 5.49 H new ATOM 23 N GLU A 2 14.125 7.168 -0.007 1.00 5.15 N ATOM 24 CA GLU A 2 13.380 6.244 -0.848 1.00 4.92 C ATOM 25 C GLU A 2 14.187 4.975 -1.075 1.00 3.96 C ATOM 26 O GLU A 2 14.777 4.777 -2.137 1.00 3.92 O ATOM 27 CB GLU A 2 13.030 6.896 -2.188 1.00 5.69 C ATOM 28 CG GLU A 2 12.290 8.217 -2.058 1.00 6.44 C ATOM 29 CD GLU A 2 11.816 8.743 -3.392 1.00 6.97 C ATOM 30 OE1 GLU A 2 10.649 8.486 -3.752 1.00 7.25 O ATOM 31 OE2 GLU A 2 12.610 9.407 -4.094 1.00 7.35 O ATOM 0 H GLU A 2 14.929 7.600 -0.461 1.00 5.15 H new ATOM 0 HA GLU A 2 12.452 5.985 -0.339 1.00 4.92 H new ATOM 0 HB2 GLU A 2 13.949 7.060 -2.752 1.00 5.69 H new ATOM 0 HB3 GLU A 2 12.419 6.205 -2.768 1.00 5.69 H new ATOM 0 HG2 GLU A 2 11.434 8.087 -1.396 1.00 6.44 H new ATOM 0 HG3 GLU A 2 12.945 8.953 -1.592 1.00 6.44 H new ATOM 38 N THR A 3 14.199 4.115 -0.074 1.00 3.60 N ATOM 39 CA THR A 3 14.986 2.897 -0.120 1.00 2.99 C ATOM 40 C THR A 3 14.140 1.715 -0.571 1.00 2.65 C ATOM 41 O THR A 3 13.384 1.143 0.220 1.00 2.86 O ATOM 42 CB THR A 3 15.597 2.598 1.257 1.00 3.40 C ATOM 43 OG1 THR A 3 14.577 2.661 2.264 1.00 4.13 O ATOM 44 CG2 THR A 3 16.703 3.585 1.585 1.00 3.74 C ATOM 0 H THR A 3 13.668 4.239 0.788 1.00 3.60 H new ATOM 0 HA THR A 3 15.788 3.048 -0.843 1.00 2.99 H new ATOM 0 HB THR A 3 16.026 1.596 1.233 1.00 3.40 H new ATOM 0 HG1 THR A 3 14.826 3.325 2.940 1.00 4.13 H new ATOM 0 HG21 THR A 3 17.120 3.352 2.565 1.00 3.74 H new ATOM 0 HG22 THR A 3 17.488 3.516 0.831 1.00 3.74 H new ATOM 0 HG23 THR A 3 16.297 4.597 1.594 1.00 3.74 H new ATOM 52 N LEU A 4 14.261 1.349 -1.837 1.00 2.58 N ATOM 53 CA LEU A 4 13.503 0.231 -2.372 1.00 2.45 C ATOM 54 C LEU A 4 14.198 -1.081 -2.034 1.00 1.93 C ATOM 55 O LEU A 4 14.848 -1.698 -2.876 1.00 2.57 O ATOM 56 CB LEU A 4 13.322 0.367 -3.885 1.00 3.42 C ATOM 57 CG LEU A 4 12.474 -0.726 -4.542 1.00 3.67 C ATOM 58 CD1 LEU A 4 11.058 -0.705 -3.992 1.00 3.75 C ATOM 59 CD2 LEU A 4 12.462 -0.557 -6.052 1.00 4.92 C ATOM 0 H LEU A 4 14.874 1.808 -2.510 1.00 2.58 H new ATOM 0 HA LEU A 4 12.514 0.235 -1.913 1.00 2.45 H new ATOM 0 HB2 LEU A 4 12.865 1.334 -4.094 1.00 3.42 H new ATOM 0 HB3 LEU A 4 14.306 0.372 -4.353 1.00 3.42 H new ATOM 0 HG LEU A 4 12.919 -1.693 -4.308 1.00 3.67 H new ATOM 0 HD11 LEU A 4 10.470 -1.488 -4.470 1.00 3.75 H new ATOM 0 HD12 LEU A 4 11.083 -0.876 -2.916 1.00 3.75 H new ATOM 0 HD13 LEU A 4 10.603 0.265 -4.195 1.00 3.75 H new ATOM 0 HD21 LEU A 4 11.855 -1.343 -6.501 1.00 4.92 H new ATOM 0 HD22 LEU A 4 12.042 0.416 -6.306 1.00 4.92 H new ATOM 0 HD23 LEU A 4 13.481 -0.623 -6.434 1.00 4.92 H new ATOM 71 N ARG A 5 14.062 -1.489 -0.786 1.00 1.63 N ATOM 72 CA ARG A 5 14.669 -2.723 -0.311 1.00 2.12 C ATOM 73 C ARG A 5 13.709 -3.889 -0.498 1.00 1.85 C ATOM 74 O ARG A 5 14.114 -5.052 -0.497 1.00 2.65 O ATOM 75 CB ARG A 5 15.055 -2.591 1.164 1.00 3.00 C ATOM 76 CG ARG A 5 15.937 -1.388 1.448 1.00 3.47 C ATOM 77 CD ARG A 5 16.316 -1.294 2.917 1.00 4.50 C ATOM 78 NE ARG A 5 15.148 -1.138 3.791 1.00 5.03 N ATOM 79 CZ ARG A 5 15.053 -0.218 4.754 1.00 5.98 C ATOM 80 NH1 ARG A 5 16.012 0.688 4.916 1.00 6.49 N ATOM 81 NH2 ARG A 5 13.992 -0.193 5.550 1.00 6.65 N ATOM 0 H ARG A 5 13.533 -0.981 -0.077 1.00 1.63 H new ATOM 0 HA ARG A 5 15.570 -2.914 -0.894 1.00 2.12 H new ATOM 0 HB2 ARG A 5 14.148 -2.518 1.765 1.00 3.00 H new ATOM 0 HB3 ARG A 5 15.574 -3.496 1.479 1.00 3.00 H new ATOM 0 HG2 ARG A 5 16.842 -1.451 0.843 1.00 3.47 H new ATOM 0 HG3 ARG A 5 15.417 -0.478 1.149 1.00 3.47 H new ATOM 0 HD2 ARG A 5 16.864 -2.191 3.205 1.00 4.50 H new ATOM 0 HD3 ARG A 5 16.989 -0.449 3.062 1.00 4.50 H new ATOM 0 HE ARG A 5 14.360 -1.771 3.655 1.00 5.03 H new ATOM 0 HH11 ARG A 5 16.827 0.683 4.303 1.00 6.49 H new ATOM 0 HH12 ARG A 5 15.933 1.388 5.654 1.00 6.49 H new ATOM 0 HH21 ARG A 5 13.246 -0.878 5.427 1.00 6.65 H new ATOM 0 HH22 ARG A 5 13.922 0.511 6.285 1.00 6.65 H new ATOM 95 N GLY A 6 12.433 -3.565 -0.657 1.00 1.05 N ATOM 96 CA GLY A 6 11.426 -4.584 -0.866 1.00 0.87 C ATOM 97 C GLY A 6 10.110 -4.233 -0.211 1.00 0.63 C ATOM 98 O GLY A 6 9.069 -4.206 -0.868 1.00 0.67 O ATOM 0 H GLY A 6 12.077 -2.609 -0.645 1.00 1.05 H new ATOM 0 HA2 GLY A 6 11.271 -4.724 -1.936 1.00 0.87 H new ATOM 0 HA3 GLY A 6 11.785 -5.533 -0.469 1.00 0.87 H new ATOM 102 N ASP A 7 10.161 -3.931 1.081 1.00 0.54 N ATOM 103 CA ASP A 7 8.956 -3.664 1.864 1.00 0.46 C ATOM 104 C ASP A 7 8.170 -2.477 1.321 1.00 0.33 C ATOM 105 O ASP A 7 6.963 -2.385 1.528 1.00 0.31 O ATOM 106 CB ASP A 7 9.295 -3.409 3.331 1.00 0.66 C ATOM 107 CG ASP A 7 9.965 -4.591 3.991 1.00 1.43 C ATOM 108 OD1 ASP A 7 9.259 -5.383 4.652 1.00 2.28 O ATOM 109 OD2 ASP A 7 11.197 -4.732 3.850 1.00 1.54 O ATOM 0 H ASP A 7 11.029 -3.864 1.613 1.00 0.54 H new ATOM 0 HA ASP A 7 8.336 -4.557 1.784 1.00 0.46 H new ATOM 0 HB2 ASP A 7 9.949 -2.540 3.402 1.00 0.66 H new ATOM 0 HB3 ASP A 7 8.381 -3.166 3.873 1.00 0.66 H new ATOM 114 N GLU A 8 8.855 -1.571 0.631 1.00 0.31 N ATOM 115 CA GLU A 8 8.205 -0.410 0.033 1.00 0.29 C ATOM 116 C GLU A 8 7.140 -0.849 -0.972 1.00 0.19 C ATOM 117 O GLU A 8 6.121 -0.181 -1.148 1.00 0.21 O ATOM 118 CB GLU A 8 9.236 0.487 -0.655 1.00 0.41 C ATOM 119 CG GLU A 8 8.650 1.772 -1.214 1.00 0.48 C ATOM 120 CD GLU A 8 9.669 2.604 -1.962 1.00 1.12 C ATOM 121 OE1 GLU A 8 10.311 3.473 -1.333 1.00 1.37 O ATOM 122 OE2 GLU A 8 9.839 2.390 -3.181 1.00 1.95 O ATOM 0 H GLU A 8 9.861 -1.618 0.472 1.00 0.31 H new ATOM 0 HA GLU A 8 7.722 0.157 0.829 1.00 0.29 H new ATOM 0 HB2 GLU A 8 10.021 0.736 0.058 1.00 0.41 H new ATOM 0 HB3 GLU A 8 9.706 -0.070 -1.465 1.00 0.41 H new ATOM 0 HG2 GLU A 8 7.825 1.529 -1.883 1.00 0.48 H new ATOM 0 HG3 GLU A 8 8.235 2.362 -0.397 1.00 0.48 H new ATOM 129 N ARG A 9 7.374 -1.988 -1.615 1.00 0.17 N ATOM 130 CA ARG A 9 6.415 -2.535 -2.563 1.00 0.16 C ATOM 131 C ARG A 9 5.204 -3.078 -1.824 1.00 0.10 C ATOM 132 O ARG A 9 4.071 -2.862 -2.234 1.00 0.15 O ATOM 133 CB ARG A 9 7.052 -3.635 -3.414 1.00 0.26 C ATOM 134 CG ARG A 9 8.148 -3.140 -4.344 1.00 0.35 C ATOM 135 CD ARG A 9 7.631 -2.094 -5.320 1.00 0.45 C ATOM 136 NE ARG A 9 6.502 -2.583 -6.112 1.00 0.60 N ATOM 137 CZ ARG A 9 5.592 -1.787 -6.671 1.00 0.86 C ATOM 138 NH1 ARG A 9 5.679 -0.469 -6.523 1.00 0.97 N ATOM 139 NH2 ARG A 9 4.595 -2.308 -7.376 1.00 1.19 N ATOM 0 H ARG A 9 8.218 -2.548 -1.496 1.00 0.17 H new ATOM 0 HA ARG A 9 6.096 -1.733 -3.229 1.00 0.16 H new ATOM 0 HB2 ARG A 9 7.466 -4.397 -2.754 1.00 0.26 H new ATOM 0 HB3 ARG A 9 6.275 -4.116 -4.008 1.00 0.26 H new ATOM 0 HG2 ARG A 9 8.961 -2.717 -3.754 1.00 0.35 H new ATOM 0 HG3 ARG A 9 8.562 -3.982 -4.899 1.00 0.35 H new ATOM 0 HD2 ARG A 9 7.327 -1.205 -4.768 1.00 0.45 H new ATOM 0 HD3 ARG A 9 8.438 -1.794 -5.989 1.00 0.45 H new ATOM 0 HE ARG A 9 6.406 -3.590 -6.243 1.00 0.60 H new ATOM 0 HH11 ARG A 9 6.443 -0.066 -5.981 1.00 0.97 H new ATOM 0 HH12 ARG A 9 4.982 0.139 -6.952 1.00 0.97 H new ATOM 0 HH21 ARG A 9 4.525 -3.319 -7.490 1.00 1.19 H new ATOM 0 HH22 ARG A 9 3.899 -1.697 -7.803 1.00 1.19 H new ATOM 153 N ILE A 10 5.454 -3.758 -0.716 1.00 0.09 N ATOM 154 CA ILE A 10 4.375 -4.271 0.119 1.00 0.13 C ATOM 155 C ILE A 10 3.571 -3.110 0.689 1.00 0.12 C ATOM 156 O ILE A 10 2.343 -3.154 0.749 1.00 0.18 O ATOM 157 CB ILE A 10 4.905 -5.147 1.278 1.00 0.21 C ATOM 158 CG1 ILE A 10 5.669 -6.359 0.732 1.00 0.26 C ATOM 159 CG2 ILE A 10 3.758 -5.603 2.173 1.00 0.28 C ATOM 160 CD1 ILE A 10 6.290 -7.222 1.809 1.00 0.35 C ATOM 0 H ILE A 10 6.391 -3.968 -0.373 1.00 0.09 H new ATOM 0 HA ILE A 10 3.741 -4.896 -0.510 1.00 0.13 H new ATOM 0 HB ILE A 10 5.591 -4.545 1.874 1.00 0.21 H new ATOM 0 HG12 ILE A 10 4.989 -6.969 0.138 1.00 0.26 H new ATOM 0 HG13 ILE A 10 6.454 -6.010 0.061 1.00 0.26 H new ATOM 0 HG21 ILE A 10 4.151 -6.218 2.983 1.00 0.28 H new ATOM 0 HG22 ILE A 10 3.254 -4.732 2.591 1.00 0.28 H new ATOM 0 HG23 ILE A 10 3.048 -6.186 1.586 1.00 0.28 H new ATOM 0 HD11 ILE A 10 6.813 -8.059 1.348 1.00 0.35 H new ATOM 0 HD12 ILE A 10 6.996 -6.628 2.389 1.00 0.35 H new ATOM 0 HD13 ILE A 10 5.508 -7.601 2.467 1.00 0.35 H new ATOM 172 N LEU A 11 4.284 -2.065 1.088 1.00 0.09 N ATOM 173 CA LEU A 11 3.670 -0.855 1.613 1.00 0.13 C ATOM 174 C LEU A 11 2.734 -0.250 0.568 1.00 0.10 C ATOM 175 O LEU A 11 1.560 -0.007 0.841 1.00 0.14 O ATOM 176 CB LEU A 11 4.771 0.148 2.002 1.00 0.19 C ATOM 177 CG LEU A 11 4.371 1.284 2.956 1.00 0.27 C ATOM 178 CD1 LEU A 11 5.610 2.046 3.399 1.00 0.67 C ATOM 179 CD2 LEU A 11 3.384 2.244 2.306 1.00 0.54 C ATOM 0 H LEU A 11 5.303 -2.033 1.056 1.00 0.09 H new ATOM 0 HA LEU A 11 3.083 -1.097 2.499 1.00 0.13 H new ATOM 0 HB2 LEU A 11 5.589 -0.407 2.460 1.00 0.19 H new ATOM 0 HB3 LEU A 11 5.162 0.595 1.088 1.00 0.19 H new ATOM 0 HG LEU A 11 3.883 0.835 3.821 1.00 0.27 H new ATOM 0 HD11 LEU A 11 5.320 2.850 4.075 1.00 0.67 H new ATOM 0 HD12 LEU A 11 6.290 1.367 3.913 1.00 0.67 H new ATOM 0 HD13 LEU A 11 6.109 2.468 2.527 1.00 0.67 H new ATOM 0 HD21 LEU A 11 3.125 3.033 3.012 1.00 0.54 H new ATOM 0 HD22 LEU A 11 3.837 2.685 1.418 1.00 0.54 H new ATOM 0 HD23 LEU A 11 2.482 1.702 2.022 1.00 0.54 H new ATOM 191 N SER A 12 3.254 -0.035 -0.631 1.00 0.07 N ATOM 192 CA SER A 12 2.498 0.622 -1.682 1.00 0.09 C ATOM 193 C SER A 12 1.357 -0.256 -2.191 1.00 0.09 C ATOM 194 O SER A 12 0.268 0.241 -2.480 1.00 0.12 O ATOM 195 CB SER A 12 3.431 1.028 -2.820 1.00 0.12 C ATOM 196 OG SER A 12 4.295 -0.037 -3.178 1.00 0.16 O ATOM 0 H SER A 12 4.200 -0.308 -0.899 1.00 0.07 H new ATOM 0 HA SER A 12 2.044 1.520 -1.263 1.00 0.09 H new ATOM 0 HB2 SER A 12 2.842 1.329 -3.687 1.00 0.12 H new ATOM 0 HB3 SER A 12 4.021 1.893 -2.519 1.00 0.12 H new ATOM 0 HG SER A 12 5.062 -0.055 -2.569 1.00 0.16 H new ATOM 202 N ILE A 13 1.594 -1.556 -2.282 1.00 0.09 N ATOM 203 CA ILE A 13 0.556 -2.481 -2.712 1.00 0.10 C ATOM 204 C ILE A 13 -0.555 -2.560 -1.671 1.00 0.09 C ATOM 205 O ILE A 13 -1.736 -2.507 -2.012 1.00 0.10 O ATOM 206 CB ILE A 13 1.118 -3.890 -3.009 1.00 0.14 C ATOM 207 CG1 ILE A 13 2.022 -3.839 -4.247 1.00 0.17 C ATOM 208 CG2 ILE A 13 -0.014 -4.894 -3.212 1.00 0.18 C ATOM 209 CD1 ILE A 13 2.694 -5.157 -4.567 1.00 0.23 C ATOM 0 H ILE A 13 2.490 -1.992 -2.065 1.00 0.09 H new ATOM 0 HA ILE A 13 0.144 -2.093 -3.643 1.00 0.10 H new ATOM 0 HB ILE A 13 1.708 -4.218 -2.153 1.00 0.14 H new ATOM 0 HG12 ILE A 13 1.429 -3.526 -5.106 1.00 0.17 H new ATOM 0 HG13 ILE A 13 2.788 -3.079 -4.095 1.00 0.17 H new ATOM 0 HG21 ILE A 13 0.406 -5.878 -3.420 1.00 0.18 H new ATOM 0 HG22 ILE A 13 -0.624 -4.942 -2.310 1.00 0.18 H new ATOM 0 HG23 ILE A 13 -0.633 -4.579 -4.052 1.00 0.18 H new ATOM 0 HD11 ILE A 13 3.316 -5.042 -5.455 1.00 0.23 H new ATOM 0 HD12 ILE A 13 3.315 -5.462 -3.725 1.00 0.23 H new ATOM 0 HD13 ILE A 13 1.935 -5.917 -4.752 1.00 0.23 H new ATOM 221 N LEU A 14 -0.178 -2.653 -0.400 1.00 0.10 N ATOM 222 CA LEU A 14 -1.161 -2.650 0.674 1.00 0.11 C ATOM 223 C LEU A 14 -1.903 -1.320 0.692 1.00 0.09 C ATOM 224 O LEU A 14 -3.110 -1.272 0.919 1.00 0.10 O ATOM 225 CB LEU A 14 -0.495 -2.901 2.028 1.00 0.17 C ATOM 226 CG LEU A 14 -1.451 -2.939 3.223 1.00 0.25 C ATOM 227 CD1 LEU A 14 -2.435 -4.092 3.091 1.00 0.31 C ATOM 228 CD2 LEU A 14 -0.671 -3.050 4.521 1.00 0.34 C ATOM 0 H LEU A 14 0.791 -2.731 -0.092 1.00 0.10 H new ATOM 0 HA LEU A 14 -1.872 -3.456 0.492 1.00 0.11 H new ATOM 0 HB2 LEU A 14 0.042 -3.848 1.982 1.00 0.17 H new ATOM 0 HB3 LEU A 14 0.247 -2.122 2.201 1.00 0.17 H new ATOM 0 HG LEU A 14 -2.018 -2.008 3.237 1.00 0.25 H new ATOM 0 HD11 LEU A 14 -3.104 -4.099 3.951 1.00 0.31 H new ATOM 0 HD12 LEU A 14 -3.018 -3.970 2.178 1.00 0.31 H new ATOM 0 HD13 LEU A 14 -1.888 -5.034 3.049 1.00 0.31 H new ATOM 0 HD21 LEU A 14 -1.365 -3.076 5.361 1.00 0.34 H new ATOM 0 HD22 LEU A 14 -0.078 -3.964 4.512 1.00 0.34 H new ATOM 0 HD23 LEU A 14 -0.010 -2.190 4.623 1.00 0.34 H new ATOM 240 N ARG A 15 -1.170 -0.245 0.428 1.00 0.10 N ATOM 241 CA ARG A 15 -1.760 1.081 0.318 1.00 0.11 C ATOM 242 C ARG A 15 -2.798 1.108 -0.799 1.00 0.10 C ATOM 243 O ARG A 15 -3.858 1.714 -0.660 1.00 0.14 O ATOM 244 CB ARG A 15 -0.666 2.124 0.061 1.00 0.15 C ATOM 245 CG ARG A 15 -1.190 3.541 -0.111 1.00 0.21 C ATOM 246 CD ARG A 15 -0.058 4.521 -0.380 1.00 0.27 C ATOM 247 NE ARG A 15 -0.544 5.886 -0.592 1.00 0.52 N ATOM 248 CZ ARG A 15 0.221 6.890 -1.019 1.00 0.84 C ATOM 249 NH1 ARG A 15 1.511 6.691 -1.268 1.00 1.08 N ATOM 250 NH2 ARG A 15 -0.303 8.097 -1.199 1.00 1.14 N ATOM 0 H ARG A 15 -0.160 -0.268 0.286 1.00 0.10 H new ATOM 0 HA ARG A 15 -2.259 1.323 1.256 1.00 0.11 H new ATOM 0 HB2 ARG A 15 0.040 2.107 0.891 1.00 0.15 H new ATOM 0 HB3 ARG A 15 -0.112 1.841 -0.834 1.00 0.15 H new ATOM 0 HG2 ARG A 15 -1.902 3.570 -0.936 1.00 0.21 H new ATOM 0 HG3 ARG A 15 -1.729 3.843 0.787 1.00 0.21 H new ATOM 0 HD2 ARG A 15 0.636 4.511 0.461 1.00 0.27 H new ATOM 0 HD3 ARG A 15 0.500 4.196 -1.258 1.00 0.27 H new ATOM 0 HE ARG A 15 -1.527 6.080 -0.401 1.00 0.52 H new ATOM 0 HH11 ARG A 15 1.920 5.766 -1.132 1.00 1.08 H new ATOM 0 HH12 ARG A 15 2.092 7.463 -1.595 1.00 1.08 H new ATOM 0 HH21 ARG A 15 -1.293 8.257 -1.010 1.00 1.14 H new ATOM 0 HH22 ARG A 15 0.284 8.864 -1.526 1.00 1.14 H new ATOM 264 N HIS A 16 -2.498 0.426 -1.896 1.00 0.09 N ATOM 265 CA HIS A 16 -3.414 0.371 -3.029 1.00 0.13 C ATOM 266 C HIS A 16 -4.618 -0.501 -2.711 1.00 0.12 C ATOM 267 O HIS A 16 -5.741 -0.178 -3.085 1.00 0.23 O ATOM 268 CB HIS A 16 -2.712 -0.152 -4.288 1.00 0.19 C ATOM 269 CG HIS A 16 -1.674 0.779 -4.832 1.00 0.30 C ATOM 270 ND1 HIS A 16 -0.782 0.420 -5.817 1.00 0.62 N ATOM 271 CD2 HIS A 16 -1.394 2.067 -4.529 1.00 0.28 C ATOM 272 CE1 HIS A 16 0.000 1.445 -6.093 1.00 0.68 C ATOM 273 NE2 HIS A 16 -0.350 2.459 -5.327 1.00 0.42 N ATOM 0 H HIS A 16 -1.631 -0.095 -2.026 1.00 0.09 H new ATOM 0 HA HIS A 16 -3.755 1.388 -3.221 1.00 0.13 H new ATOM 0 HB2 HIS A 16 -2.244 -1.110 -4.060 1.00 0.19 H new ATOM 0 HB3 HIS A 16 -3.460 -0.338 -5.059 1.00 0.19 H new ATOM 0 HD2 HIS A 16 -1.900 2.675 -3.794 1.00 0.28 H new ATOM 0 HE1 HIS A 16 0.795 1.453 -6.824 1.00 0.68 H new ATOM 0 HE2 HIS A 16 0.084 3.382 -5.328 1.00 0.42 H new ATOM 282 N GLN A 17 -4.385 -1.598 -2.004 1.00 0.11 N ATOM 283 CA GLN A 17 -5.462 -2.512 -1.648 1.00 0.18 C ATOM 284 C GLN A 17 -6.351 -1.908 -0.568 1.00 0.22 C ATOM 285 O GLN A 17 -7.538 -2.219 -0.484 1.00 0.28 O ATOM 286 CB GLN A 17 -4.906 -3.865 -1.196 1.00 0.27 C ATOM 287 CG GLN A 17 -4.155 -4.606 -2.294 1.00 0.36 C ATOM 288 CD GLN A 17 -4.994 -4.815 -3.542 1.00 0.44 C ATOM 289 OE1 GLN A 17 -6.215 -4.970 -3.471 1.00 0.73 O ATOM 290 NE2 GLN A 17 -4.349 -4.801 -4.698 1.00 0.66 N ATOM 0 H GLN A 17 -3.464 -1.876 -1.667 1.00 0.11 H new ATOM 0 HA GLN A 17 -6.070 -2.676 -2.538 1.00 0.18 H new ATOM 0 HB2 GLN A 17 -4.237 -3.710 -0.349 1.00 0.27 H new ATOM 0 HB3 GLN A 17 -5.728 -4.488 -0.844 1.00 0.27 H new ATOM 0 HG2 GLN A 17 -3.257 -4.046 -2.555 1.00 0.36 H new ATOM 0 HG3 GLN A 17 -3.828 -5.574 -1.915 1.00 0.36 H new ATOM 0 HE21 GLN A 17 -3.338 -4.670 -4.716 1.00 0.66 H new ATOM 0 HE22 GLN A 17 -4.863 -4.921 -5.571 1.00 0.66 H new ATOM 299 N ASN A 18 -5.775 -1.038 0.253 1.00 0.25 N ATOM 300 CA ASN A 18 -6.549 -0.299 1.244 1.00 0.36 C ATOM 301 C ASN A 18 -7.481 0.687 0.551 1.00 0.41 C ATOM 302 O ASN A 18 -8.636 0.851 0.941 1.00 0.51 O ATOM 303 CB ASN A 18 -5.628 0.447 2.217 1.00 0.44 C ATOM 304 CG ASN A 18 -6.398 1.286 3.226 1.00 0.60 C ATOM 305 OD1 ASN A 18 -7.499 0.928 3.644 1.00 0.82 O ATOM 306 ND2 ASN A 18 -5.831 2.418 3.622 1.00 0.75 N ATOM 0 H ASN A 18 -4.777 -0.827 0.253 1.00 0.25 H new ATOM 0 HA ASN A 18 -7.142 -1.014 1.814 1.00 0.36 H new ATOM 0 HB2 ASN A 18 -5.007 -0.274 2.748 1.00 0.44 H new ATOM 0 HB3 ASN A 18 -4.955 1.092 1.652 1.00 0.44 H new ATOM 0 HD21 ASN A 18 -6.309 3.020 4.292 1.00 0.75 H new ATOM 0 HD22 ASN A 18 -4.917 2.686 3.256 1.00 0.75 H new ATOM 313 N LEU A 19 -6.974 1.331 -0.491 1.00 0.39 N ATOM 314 CA LEU A 19 -7.752 2.305 -1.242 1.00 0.49 C ATOM 315 C LEU A 19 -8.734 1.611 -2.183 1.00 0.53 C ATOM 316 O LEU A 19 -9.787 2.160 -2.511 1.00 0.83 O ATOM 317 CB LEU A 19 -6.827 3.231 -2.033 1.00 0.54 C ATOM 318 CG LEU A 19 -5.830 4.032 -1.191 1.00 0.60 C ATOM 319 CD1 LEU A 19 -4.964 4.907 -2.083 1.00 0.71 C ATOM 320 CD2 LEU A 19 -6.556 4.876 -0.154 1.00 0.74 C ATOM 0 H LEU A 19 -6.024 1.195 -0.836 1.00 0.39 H new ATOM 0 HA LEU A 19 -8.323 2.902 -0.531 1.00 0.49 H new ATOM 0 HB2 LEU A 19 -6.270 2.632 -2.754 1.00 0.54 H new ATOM 0 HB3 LEU A 19 -7.440 3.929 -2.603 1.00 0.54 H new ATOM 0 HG LEU A 19 -5.184 3.330 -0.665 1.00 0.60 H new ATOM 0 HD11 LEU A 19 -4.261 5.470 -1.469 1.00 0.71 H new ATOM 0 HD12 LEU A 19 -4.413 4.280 -2.783 1.00 0.71 H new ATOM 0 HD13 LEU A 19 -5.597 5.600 -2.637 1.00 0.71 H new ATOM 0 HD21 LEU A 19 -5.828 5.437 0.433 1.00 0.74 H new ATOM 0 HD22 LEU A 19 -7.229 5.570 -0.657 1.00 0.74 H new ATOM 0 HD23 LEU A 19 -7.131 4.226 0.506 1.00 0.74 H new ATOM 332 N LEU A 20 -8.378 0.411 -2.625 1.00 0.48 N ATOM 333 CA LEU A 20 -9.266 -0.387 -3.457 1.00 0.53 C ATOM 334 C LEU A 20 -10.435 -0.899 -2.629 1.00 0.61 C ATOM 335 O LEU A 20 -11.580 -0.874 -3.077 1.00 0.83 O ATOM 336 CB LEU A 20 -8.516 -1.564 -4.081 1.00 0.58 C ATOM 337 CG LEU A 20 -9.347 -2.426 -5.033 1.00 1.25 C ATOM 338 CD1 LEU A 20 -9.748 -1.632 -6.268 1.00 1.66 C ATOM 339 CD2 LEU A 20 -8.581 -3.674 -5.428 1.00 1.85 C ATOM 0 H LEU A 20 -7.481 -0.029 -2.421 1.00 0.48 H new ATOM 0 HA LEU A 20 -9.643 0.246 -4.260 1.00 0.53 H new ATOM 0 HB2 LEU A 20 -7.652 -1.179 -4.623 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -8.134 -2.198 -3.281 1.00 0.58 H new ATOM 0 HG LEU A 20 -10.255 -2.730 -4.513 1.00 1.25 H new ATOM 0 HD11 LEU A 20 -10.338 -2.264 -6.931 1.00 1.66 H new ATOM 0 HD12 LEU A 20 -10.341 -0.768 -5.968 1.00 1.66 H new ATOM 0 HD13 LEU A 20 -8.853 -1.295 -6.790 1.00 1.66 H new ATOM 0 HD21 LEU A 20 -9.188 -4.275 -6.105 1.00 1.85 H new ATOM 0 HD22 LEU A 20 -7.654 -3.390 -5.927 1.00 1.85 H new ATOM 0 HD23 LEU A 20 -8.349 -4.256 -4.536 1.00 1.85 H new ATOM 351 N LYS A 21 -10.133 -1.358 -1.421 1.00 0.66 N ATOM 352 CA LYS A 21 -11.153 -1.843 -0.504 1.00 0.83 C ATOM 353 C LYS A 21 -12.203 -0.772 -0.254 1.00 1.04 C ATOM 354 O LYS A 21 -11.875 0.388 -0.005 1.00 1.61 O ATOM 355 CB LYS A 21 -10.517 -2.258 0.825 1.00 0.92 C ATOM 356 CG LYS A 21 -11.519 -2.772 1.847 1.00 1.25 C ATOM 357 CD LYS A 21 -10.838 -3.210 3.135 1.00 1.61 C ATOM 358 CE LYS A 21 -10.145 -2.049 3.839 1.00 2.26 C ATOM 359 NZ LYS A 21 -9.414 -2.495 5.054 1.00 2.87 N ATOM 0 H LYS A 21 -9.183 -1.404 -1.053 1.00 0.66 H new ATOM 0 HA LYS A 21 -11.634 -2.709 -0.958 1.00 0.83 H new ATOM 0 HB2 LYS A 21 -9.774 -3.033 0.636 1.00 0.92 H new ATOM 0 HB3 LYS A 21 -9.987 -1.404 1.247 1.00 0.92 H new ATOM 0 HG2 LYS A 21 -12.246 -1.991 2.068 1.00 1.25 H new ATOM 0 HG3 LYS A 21 -12.071 -3.611 1.424 1.00 1.25 H new ATOM 0 HD2 LYS A 21 -11.577 -3.650 3.804 1.00 1.61 H new ATOM 0 HD3 LYS A 21 -10.107 -3.987 2.912 1.00 1.61 H new ATOM 0 HE2 LYS A 21 -9.448 -1.571 3.151 1.00 2.26 H new ATOM 0 HE3 LYS A 21 -10.885 -1.298 4.116 1.00 2.26 H new ATOM 0 HZ1 LYS A 21 -8.957 -1.677 5.504 1.00 2.87 H new ATOM 0 HZ2 LYS A 21 -10.083 -2.928 5.722 1.00 2.87 H new ATOM 0 HZ3 LYS A 21 -8.690 -3.193 4.787 1.00 2.87 H new ATOM 373 N GLU A 22 -13.460 -1.157 -0.345 1.00 1.41 N ATOM 374 CA GLU A 22 -14.548 -0.248 -0.054 1.00 1.72 C ATOM 375 C GLU A 22 -15.233 -0.679 1.234 1.00 2.10 C ATOM 376 O GLU A 22 -15.505 -1.864 1.433 1.00 2.86 O ATOM 377 CB GLU A 22 -15.540 -0.222 -1.216 1.00 2.66 C ATOM 378 CG GLU A 22 -16.587 0.871 -1.101 1.00 3.38 C ATOM 379 CD GLU A 22 -17.451 0.973 -2.336 1.00 4.16 C ATOM 380 OE1 GLU A 22 -18.534 0.350 -2.363 1.00 4.72 O ATOM 381 OE2 GLU A 22 -17.052 1.669 -3.291 1.00 4.59 O ATOM 0 H GLU A 22 -13.753 -2.095 -0.619 1.00 1.41 H new ATOM 0 HA GLU A 22 -14.156 0.761 0.075 1.00 1.72 H new ATOM 0 HB2 GLU A 22 -14.991 -0.090 -2.148 1.00 2.66 H new ATOM 0 HB3 GLU A 22 -16.041 -1.188 -1.276 1.00 2.66 H new ATOM 0 HG2 GLU A 22 -17.218 0.676 -0.234 1.00 3.38 H new ATOM 0 HG3 GLU A 22 -16.093 1.827 -0.927 1.00 3.38 H new ATOM 388 N LEU A 23 -15.491 0.279 2.110 1.00 2.45 N ATOM 389 CA LEU A 23 -16.075 -0.012 3.411 1.00 3.50 C ATOM 390 C LEU A 23 -17.590 -0.039 3.307 1.00 3.86 C ATOM 391 O LEU A 23 -18.254 0.968 3.538 1.00 4.60 O ATOM 392 CB LEU A 23 -15.640 1.038 4.437 1.00 4.40 C ATOM 393 CG LEU A 23 -14.129 1.187 4.624 1.00 5.38 C ATOM 394 CD1 LEU A 23 -13.825 2.332 5.577 1.00 6.09 C ATOM 395 CD2 LEU A 23 -13.517 -0.108 5.139 1.00 6.20 C ATOM 0 H LEU A 23 -15.305 1.268 1.944 1.00 2.45 H new ATOM 0 HA LEU A 23 -15.723 -0.990 3.740 1.00 3.50 H new ATOM 0 HB2 LEU A 23 -16.049 2.003 4.139 1.00 4.40 H new ATOM 0 HB3 LEU A 23 -16.085 0.787 5.400 1.00 4.40 H new ATOM 0 HG LEU A 23 -13.685 1.412 3.654 1.00 5.38 H new ATOM 0 HD11 LEU A 23 -12.746 2.426 5.700 1.00 6.09 H new ATOM 0 HD12 LEU A 23 -14.226 3.260 5.170 1.00 6.09 H new ATOM 0 HD13 LEU A 23 -14.285 2.132 6.545 1.00 6.09 H new ATOM 0 HD21 LEU A 23 -12.442 0.022 5.264 1.00 6.20 H new ATOM 0 HD22 LEU A 23 -13.965 -0.366 6.098 1.00 6.20 H new ATOM 0 HD23 LEU A 23 -13.705 -0.909 4.424 1.00 6.20 H new ATOM 407 N GLN A 24 -18.133 -1.189 2.951 1.00 3.74 N ATOM 408 CA GLN A 24 -19.567 -1.313 2.750 1.00 4.39 C ATOM 409 C GLN A 24 -20.249 -1.799 4.021 1.00 5.06 C ATOM 410 O GLN A 24 -19.674 -2.578 4.787 1.00 5.27 O ATOM 411 CB GLN A 24 -19.879 -2.265 1.594 1.00 4.45 C ATOM 412 CG GLN A 24 -19.237 -1.852 0.279 1.00 4.37 C ATOM 413 CD GLN A 24 -19.780 -2.627 -0.904 1.00 5.06 C ATOM 414 OE1 GLN A 24 -20.227 -3.767 -0.771 1.00 5.45 O ATOM 415 NE2 GLN A 24 -19.736 -2.014 -2.072 1.00 5.63 N ATOM 0 H GLN A 24 -17.606 -2.048 2.795 1.00 3.74 H new ATOM 0 HA GLN A 24 -19.953 -0.325 2.499 1.00 4.39 H new ATOM 0 HB2 GLN A 24 -19.539 -3.267 1.857 1.00 4.45 H new ATOM 0 HB3 GLN A 24 -20.959 -2.320 1.460 1.00 4.45 H new ATOM 0 HG2 GLN A 24 -19.402 -0.787 0.117 1.00 4.37 H new ATOM 0 HG3 GLN A 24 -18.159 -2.001 0.343 1.00 4.37 H new ATOM 0 HE21 GLN A 24 -19.358 -1.069 -2.138 1.00 5.63 H new ATOM 0 HE22 GLN A 24 -20.080 -2.485 -2.909 1.00 5.63 H new ATOM 424 N ASP A 25 -21.468 -1.338 4.245 1.00 5.78 N ATOM 425 CA ASP A 25 -22.227 -1.725 5.422 1.00 6.68 C ATOM 426 C ASP A 25 -23.503 -2.432 4.999 1.00 7.06 C ATOM 427 O ASP A 25 -24.516 -1.737 4.776 1.00 7.35 O ATOM 428 CB ASP A 25 -22.573 -0.504 6.283 1.00 7.54 C ATOM 429 CG ASP A 25 -21.349 0.247 6.759 1.00 8.06 C ATOM 430 OD1 ASP A 25 -20.735 -0.179 7.761 1.00 8.35 O ATOM 431 OD2 ASP A 25 -20.992 1.266 6.134 1.00 8.42 O ATOM 432 OXT ASP A 25 -23.483 -3.671 4.865 1.00 7.30 O ATOM 0 H ASP A 25 -21.955 -0.692 3.624 1.00 5.78 H new ATOM 0 HA ASP A 25 -21.613 -2.400 6.018 1.00 6.68 H new ATOM 0 HB2 ASP A 25 -23.207 0.171 5.708 1.00 7.54 H new ATOM 0 HB3 ASP A 25 -23.153 -0.828 7.147 1.00 7.54 H new TER 437 ASP A 25