USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 233 hydrogens (6 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 NoAdj-H: A 181 HSL H2 : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD NoAdj-H: A 181 HSL H : A 181 HSL N : A 180 ARG C :(H bumps) USER MOD Single : A 157 GLN : amide:sc= -0.392 X(o=-0.39,f=-0.89) USER MOD Single : A 158 SER OG : rot 55:sc= -0.206 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 10.704 3.007 -1.494 1.00 0.00 N ATOM 2 CA PHE A 155 11.481 4.092 -2.149 1.00 0.00 C ATOM 3 C PHE A 155 11.670 3.812 -3.635 1.00 0.00 C ATOM 4 O PHE A 155 12.001 2.695 -4.025 1.00 0.00 O ATOM 5 CB PHE A 155 12.838 4.211 -1.458 1.00 0.00 C ATOM 6 CG PHE A 155 12.902 5.314 -0.441 1.00 0.00 C ATOM 7 CD1 PHE A 155 11.884 5.487 0.482 1.00 0.00 C ATOM 8 CD2 PHE A 155 13.985 6.180 -0.408 1.00 0.00 C ATOM 9 CE1 PHE A 155 11.942 6.501 1.419 1.00 0.00 C ATOM 10 CE2 PHE A 155 14.048 7.196 0.526 1.00 0.00 C ATOM 11 CZ PHE A 155 13.026 7.357 1.441 1.00 0.00 C ATOM 0 HA PHE A 155 10.932 5.029 -2.057 1.00 0.00 H new ATOM 0 HB2 PHE A 155 13.072 3.265 -0.970 1.00 0.00 H new ATOM 0 HB3 PHE A 155 13.607 4.379 -2.212 1.00 0.00 H new ATOM 0 HD1 PHE A 155 11.034 4.821 0.469 1.00 0.00 H new ATOM 0 HD2 PHE A 155 14.788 6.059 -1.120 1.00 0.00 H new ATOM 0 HE1 PHE A 155 11.141 6.624 2.133 1.00 0.00 H new ATOM 0 HE2 PHE A 155 14.896 7.864 0.541 1.00 0.00 H new ATOM 0 HZ PHE A 155 13.074 8.150 2.172 1.00 0.00 H new ATOM 23 N LEU A 156 11.458 4.838 -4.456 1.00 0.00 N ATOM 24 CA LEU A 156 11.603 4.711 -5.898 1.00 0.00 C ATOM 25 C LEU A 156 11.697 6.080 -6.564 1.00 0.00 C ATOM 26 O LEU A 156 11.513 7.111 -5.917 1.00 0.00 O ATOM 27 CB LEU A 156 10.427 3.928 -6.486 1.00 0.00 C ATOM 28 CG LEU A 156 10.493 2.409 -6.313 1.00 0.00 C ATOM 29 CD1 LEU A 156 9.407 1.736 -7.135 1.00 0.00 C ATOM 30 CD2 LEU A 156 11.866 1.884 -6.706 1.00 0.00 C ATOM 0 H LEU A 156 11.184 5.769 -4.142 1.00 0.00 H new ATOM 0 HA LEU A 156 12.528 4.168 -6.093 1.00 0.00 H new ATOM 0 HB2 LEU A 156 9.507 4.289 -6.026 1.00 0.00 H new ATOM 0 HB3 LEU A 156 10.360 4.152 -7.551 1.00 0.00 H new ATOM 0 HG LEU A 156 10.327 2.173 -5.262 1.00 0.00 H new ATOM 0 HD11 LEU A 156 9.467 0.656 -7.002 1.00 0.00 H new ATOM 0 HD12 LEU A 156 8.430 2.089 -6.805 1.00 0.00 H new ATOM 0 HD13 LEU A 156 9.544 1.980 -8.188 1.00 0.00 H new ATOM 0 HD21 LEU A 156 11.893 0.802 -6.576 1.00 0.00 H new ATOM 0 HD22 LEU A 156 12.064 2.129 -7.749 1.00 0.00 H new ATOM 0 HD23 LEU A 156 12.626 2.344 -6.075 1.00 0.00 H new ATOM 42 N GLN A 157 11.994 6.081 -7.863 1.00 0.00 N ATOM 43 CA GLN A 157 12.126 7.322 -8.625 1.00 0.00 C ATOM 44 C GLN A 157 13.021 8.315 -7.891 1.00 0.00 C ATOM 45 O GLN A 157 12.885 9.529 -8.048 1.00 0.00 O ATOM 46 CB GLN A 157 10.749 7.939 -8.876 1.00 0.00 C ATOM 47 CG GLN A 157 10.758 9.063 -9.901 1.00 0.00 C ATOM 48 CD GLN A 157 11.448 8.670 -11.192 1.00 0.00 C ATOM 49 OE1 GLN A 157 11.372 7.519 -11.624 1.00 0.00 O ATOM 50 NE2 GLN A 157 12.126 9.625 -11.816 1.00 0.00 N ATOM 0 H GLN A 157 12.148 5.234 -8.411 1.00 0.00 H new ATOM 0 HA GLN A 157 12.588 7.087 -9.584 1.00 0.00 H new ATOM 0 HB2 GLN A 157 10.067 7.158 -9.213 1.00 0.00 H new ATOM 0 HB3 GLN A 157 10.355 8.322 -7.934 1.00 0.00 H new ATOM 0 HG2 GLN A 157 9.732 9.360 -10.118 1.00 0.00 H new ATOM 0 HG3 GLN A 157 11.259 9.933 -9.476 1.00 0.00 H new ATOM 0 HE21 GLN A 157 12.162 10.565 -11.422 1.00 0.00 H new ATOM 0 HE22 GLN A 157 12.611 9.419 -12.689 1.00 0.00 H new ATOM 59 N SER A 158 13.936 7.783 -7.087 1.00 0.00 N ATOM 60 CA SER A 158 14.867 8.597 -6.314 1.00 0.00 C ATOM 61 C SER A 158 14.169 9.782 -5.664 1.00 0.00 C ATOM 62 O SER A 158 14.654 10.913 -5.711 1.00 0.00 O ATOM 63 CB SER A 158 16.023 9.077 -7.193 1.00 0.00 C ATOM 64 OG SER A 158 15.593 9.298 -8.525 1.00 0.00 O ATOM 0 H SER A 158 14.053 6.779 -6.953 1.00 0.00 H new ATOM 0 HA SER A 158 15.268 7.969 -5.518 1.00 0.00 H new ATOM 0 HB2 SER A 158 16.437 9.998 -6.784 1.00 0.00 H new ATOM 0 HB3 SER A 158 16.823 8.336 -7.184 1.00 0.00 H new ATOM 0 HG SER A 158 14.840 9.925 -8.526 1.00 0.00 H new ATOM 70 N ASP A 159 13.032 9.505 -5.050 1.00 0.00 N ATOM 71 CA ASP A 159 12.257 10.528 -4.373 1.00 0.00 C ATOM 72 C ASP A 159 11.230 9.883 -3.459 1.00 0.00 C ATOM 73 O ASP A 159 11.282 10.041 -2.242 1.00 0.00 O ATOM 74 CB ASP A 159 11.559 11.431 -5.391 1.00 0.00 C ATOM 75 CG ASP A 159 11.576 12.890 -4.978 1.00 0.00 C ATOM 76 OD1 ASP A 159 11.058 13.204 -3.886 1.00 0.00 O ATOM 77 OD2 ASP A 159 12.108 13.718 -5.747 1.00 0.00 O ATOM 0 H ASP A 159 12.623 8.572 -5.007 1.00 0.00 H new ATOM 0 HA ASP A 159 12.933 11.137 -3.774 1.00 0.00 H new ATOM 0 HB2 ASP A 159 12.046 11.325 -6.360 1.00 0.00 H new ATOM 0 HB3 ASP A 159 10.527 11.104 -5.515 1.00 0.00 H new ATOM 82 N VAL A 160 10.298 9.161 -4.072 1.00 0.00 N ATOM 83 CA VAL A 160 9.225 8.471 -3.353 1.00 0.00 C ATOM 84 C VAL A 160 8.196 9.462 -2.802 1.00 0.00 C ATOM 85 O VAL A 160 6.996 9.184 -2.797 1.00 0.00 O ATOM 86 CB VAL A 160 9.766 7.547 -2.228 1.00 0.00 C ATOM 87 CG1 VAL A 160 9.866 8.255 -0.878 1.00 0.00 C ATOM 88 CG2 VAL A 160 8.893 6.307 -2.112 1.00 0.00 C ATOM 0 H VAL A 160 10.262 9.036 -5.084 1.00 0.00 H new ATOM 0 HA VAL A 160 8.724 7.830 -4.079 1.00 0.00 H new ATOM 0 HB VAL A 160 10.780 7.259 -2.507 1.00 0.00 H new ATOM 0 HG11 VAL A 160 10.250 7.561 -0.131 1.00 0.00 H new ATOM 0 HG12 VAL A 160 10.541 9.106 -0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 160 8.878 8.604 -0.576 1.00 0.00 H new ATOM 0 HG21 VAL A 160 9.278 5.663 -1.321 1.00 0.00 H new ATOM 0 HG22 VAL A 160 7.871 6.602 -1.874 1.00 0.00 H new ATOM 0 HG23 VAL A 160 8.903 5.765 -3.058 1.00 0.00 H new ATOM 98 N PHE A 161 8.670 10.627 -2.364 1.00 0.00 N ATOM 99 CA PHE A 161 7.799 11.671 -1.842 1.00 0.00 C ATOM 100 C PHE A 161 7.077 12.395 -2.979 1.00 0.00 C ATOM 101 O PHE A 161 6.538 13.486 -2.787 1.00 0.00 O ATOM 102 CB PHE A 161 8.610 12.670 -1.011 1.00 0.00 C ATOM 103 CG PHE A 161 8.260 12.661 0.449 1.00 0.00 C ATOM 104 CD1 PHE A 161 8.124 11.465 1.135 1.00 0.00 C ATOM 105 CD2 PHE A 161 8.067 13.849 1.136 1.00 0.00 C ATOM 106 CE1 PHE A 161 7.803 11.453 2.479 1.00 0.00 C ATOM 107 CE2 PHE A 161 7.745 13.843 2.481 1.00 0.00 C ATOM 108 CZ PHE A 161 7.612 12.644 3.153 1.00 0.00 C ATOM 0 H PHE A 161 9.661 10.870 -2.362 1.00 0.00 H new ATOM 0 HA PHE A 161 7.050 11.204 -1.203 1.00 0.00 H new ATOM 0 HB2 PHE A 161 9.671 12.446 -1.123 1.00 0.00 H new ATOM 0 HB3 PHE A 161 8.452 13.673 -1.408 1.00 0.00 H new ATOM 0 HD1 PHE A 161 8.271 10.531 0.613 1.00 0.00 H new ATOM 0 HD2 PHE A 161 8.169 14.790 0.615 1.00 0.00 H new ATOM 0 HE1 PHE A 161 7.702 10.514 3.002 1.00 0.00 H new ATOM 0 HE2 PHE A 161 7.598 14.776 3.005 1.00 0.00 H new ATOM 0 HZ PHE A 161 7.359 12.637 4.203 1.00 0.00 H new ATOM 118 N PHE A 162 7.071 11.784 -4.162 1.00 0.00 N ATOM 119 CA PHE A 162 6.422 12.373 -5.323 1.00 0.00 C ATOM 120 C PHE A 162 6.181 11.342 -6.423 1.00 0.00 C ATOM 121 O PHE A 162 5.635 11.672 -7.476 1.00 0.00 O ATOM 122 CB PHE A 162 7.253 13.522 -5.887 1.00 0.00 C ATOM 123 CG PHE A 162 7.116 14.806 -5.119 1.00 0.00 C ATOM 124 CD1 PHE A 162 5.994 15.604 -5.275 1.00 0.00 C ATOM 125 CD2 PHE A 162 8.109 15.215 -4.243 1.00 0.00 C ATOM 126 CE1 PHE A 162 5.865 16.786 -4.572 1.00 0.00 C ATOM 127 CE2 PHE A 162 7.986 16.396 -3.537 1.00 0.00 C ATOM 128 CZ PHE A 162 6.863 17.183 -3.701 1.00 0.00 C ATOM 0 H PHE A 162 7.510 10.880 -4.338 1.00 0.00 H new ATOM 0 HA PHE A 162 5.458 12.752 -4.985 1.00 0.00 H new ATOM 0 HB2 PHE A 162 8.302 13.227 -5.899 1.00 0.00 H new ATOM 0 HB3 PHE A 162 6.959 13.696 -6.922 1.00 0.00 H new ATOM 0 HD1 PHE A 162 5.212 15.298 -5.954 1.00 0.00 H new ATOM 0 HD2 PHE A 162 8.989 14.603 -4.111 1.00 0.00 H new ATOM 0 HE1 PHE A 162 4.986 17.399 -4.702 1.00 0.00 H new ATOM 0 HE2 PHE A 162 8.767 16.704 -2.858 1.00 0.00 H new ATOM 0 HZ PHE A 162 6.764 18.107 -3.150 1.00 0.00 H new ATOM 138 N LEU A 163 6.557 10.089 -6.178 1.00 0.00 N ATOM 139 CA LEU A 163 6.338 9.041 -7.153 1.00 0.00 C ATOM 140 C LEU A 163 4.846 8.839 -7.318 1.00 0.00 C ATOM 141 O LEU A 163 4.329 8.729 -8.430 1.00 0.00 O ATOM 142 CB LEU A 163 6.991 7.738 -6.691 1.00 0.00 C ATOM 143 CG LEU A 163 7.558 6.860 -7.804 1.00 0.00 C ATOM 144 CD1 LEU A 163 7.760 5.440 -7.306 1.00 0.00 C ATOM 145 CD2 LEU A 163 6.647 6.873 -9.024 1.00 0.00 C ATOM 0 H LEU A 163 7.011 9.783 -5.317 1.00 0.00 H new ATOM 0 HA LEU A 163 6.785 9.329 -8.105 1.00 0.00 H new ATOM 0 HB2 LEU A 163 7.796 7.981 -5.997 1.00 0.00 H new ATOM 0 HB3 LEU A 163 6.254 7.159 -6.134 1.00 0.00 H new ATOM 0 HG LEU A 163 8.525 7.267 -8.100 1.00 0.00 H new ATOM 0 HD11 LEU A 163 8.165 4.826 -8.111 1.00 0.00 H new ATOM 0 HD12 LEU A 163 8.456 5.444 -6.468 1.00 0.00 H new ATOM 0 HD13 LEU A 163 6.804 5.029 -6.982 1.00 0.00 H new ATOM 0 HD21 LEU A 163 7.073 6.240 -9.803 1.00 0.00 H new ATOM 0 HD22 LEU A 163 5.663 6.495 -8.747 1.00 0.00 H new ATOM 0 HD23 LEU A 163 6.552 7.893 -9.397 1.00 0.00 H new ATOM 157 N PHE A 164 4.162 8.815 -6.183 1.00 0.00 N ATOM 158 CA PHE A 164 2.714 8.654 -6.158 1.00 0.00 C ATOM 159 C PHE A 164 2.280 7.309 -6.747 1.00 0.00 C ATOM 160 O PHE A 164 1.087 7.064 -6.930 1.00 0.00 O ATOM 161 CB PHE A 164 2.060 9.807 -6.921 1.00 0.00 C ATOM 162 CG PHE A 164 0.890 10.420 -6.204 1.00 0.00 C ATOM 163 CD1 PHE A 164 -0.058 9.622 -5.582 1.00 0.00 C ATOM 164 CD2 PHE A 164 0.739 11.796 -6.152 1.00 0.00 C ATOM 165 CE1 PHE A 164 -1.133 10.186 -4.922 1.00 0.00 C ATOM 166 CE2 PHE A 164 -0.333 12.365 -5.493 1.00 0.00 C ATOM 167 CZ PHE A 164 -1.271 11.560 -4.878 1.00 0.00 C ATOM 0 H PHE A 164 4.589 8.906 -5.261 1.00 0.00 H new ATOM 0 HA PHE A 164 2.388 8.670 -5.118 1.00 0.00 H new ATOM 0 HB2 PHE A 164 2.807 10.579 -7.105 1.00 0.00 H new ATOM 0 HB3 PHE A 164 1.729 9.445 -7.895 1.00 0.00 H new ATOM 0 HD1 PHE A 164 0.045 8.547 -5.614 1.00 0.00 H new ATOM 0 HD2 PHE A 164 1.468 12.431 -6.633 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -1.864 9.554 -4.441 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -0.438 13.439 -5.459 1.00 0.00 H new ATOM 0 HZ PHE A 164 -2.111 12.003 -4.364 1.00 0.00 H new ATOM 177 N LEU A 165 3.245 6.437 -7.035 1.00 0.00 N ATOM 178 CA LEU A 165 2.945 5.123 -7.590 1.00 0.00 C ATOM 179 C LEU A 165 2.252 4.242 -6.563 1.00 0.00 C ATOM 180 O LEU A 165 1.516 3.320 -6.915 1.00 0.00 O ATOM 181 CB LEU A 165 4.225 4.433 -8.059 1.00 0.00 C ATOM 182 CG LEU A 165 4.125 3.746 -9.424 1.00 0.00 C ATOM 183 CD1 LEU A 165 4.789 4.593 -10.500 1.00 0.00 C ATOM 184 CD2 LEU A 165 4.751 2.361 -9.371 1.00 0.00 C ATOM 0 H LEU A 165 4.239 6.618 -6.893 1.00 0.00 H new ATOM 0 HA LEU A 165 2.278 5.270 -8.440 1.00 0.00 H new ATOM 0 HB2 LEU A 165 5.025 5.172 -8.098 1.00 0.00 H new ATOM 0 HB3 LEU A 165 4.513 3.690 -7.315 1.00 0.00 H new ATOM 0 HG LEU A 165 3.070 3.637 -9.677 1.00 0.00 H new ATOM 0 HD11 LEU A 165 4.707 4.088 -11.462 1.00 0.00 H new ATOM 0 HD12 LEU A 165 4.295 5.563 -10.556 1.00 0.00 H new ATOM 0 HD13 LEU A 165 5.841 4.736 -10.253 1.00 0.00 H new ATOM 0 HD21 LEU A 165 4.671 1.888 -10.350 1.00 0.00 H new ATOM 0 HD22 LEU A 165 5.802 2.447 -9.095 1.00 0.00 H new ATOM 0 HD23 LEU A 165 4.230 1.754 -8.631 1.00 0.00 H new ATOM 196 N LEU A 166 2.514 4.513 -5.290 1.00 0.00 N ATOM 197 CA LEU A 166 1.937 3.725 -4.218 1.00 0.00 C ATOM 198 C LEU A 166 1.963 4.494 -2.897 1.00 0.00 C ATOM 199 O LEU A 166 2.798 4.234 -2.032 1.00 0.00 O ATOM 200 CB LEU A 166 2.710 2.412 -4.086 1.00 0.00 C ATOM 201 CG LEU A 166 1.844 1.152 -4.027 1.00 0.00 C ATOM 202 CD1 LEU A 166 1.813 0.458 -5.380 1.00 0.00 C ATOM 203 CD2 LEU A 166 2.351 0.201 -2.952 1.00 0.00 C ATOM 0 H LEU A 166 3.121 5.271 -4.980 1.00 0.00 H new ATOM 0 HA LEU A 166 0.895 3.512 -4.457 1.00 0.00 H new ATOM 0 HB2 LEU A 166 3.394 2.325 -4.930 1.00 0.00 H new ATOM 0 HB3 LEU A 166 3.321 2.457 -3.184 1.00 0.00 H new ATOM 0 HG LEU A 166 0.827 1.450 -3.770 1.00 0.00 H new ATOM 0 HD11 LEU A 166 1.192 -0.436 -5.316 1.00 0.00 H new ATOM 0 HD12 LEU A 166 1.399 1.135 -6.127 1.00 0.00 H new ATOM 0 HD13 LEU A 166 2.826 0.176 -5.668 1.00 0.00 H new ATOM 0 HD21 LEU A 166 1.721 -0.688 -2.927 1.00 0.00 H new ATOM 0 HD22 LEU A 166 3.378 -0.088 -3.176 1.00 0.00 H new ATOM 0 HD23 LEU A 166 2.317 0.697 -1.982 1.00 0.00 H new ATOM 215 N PRO A 167 1.038 5.460 -2.728 1.00 0.00 N ATOM 216 CA PRO A 167 0.944 6.272 -1.517 1.00 0.00 C ATOM 217 C PRO A 167 1.173 5.467 -0.243 1.00 0.00 C ATOM 218 O PRO A 167 1.928 5.885 0.635 1.00 0.00 O ATOM 219 CB PRO A 167 -0.487 6.831 -1.549 1.00 0.00 C ATOM 220 CG PRO A 167 -1.088 6.409 -2.857 1.00 0.00 C ATOM 221 CD PRO A 167 0.015 5.839 -3.706 1.00 0.00 C ATOM 0 HA PRO A 167 1.713 7.044 -1.502 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.071 6.446 -0.713 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -0.480 7.917 -1.459 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -1.869 5.666 -2.697 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -1.554 7.259 -3.356 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -0.326 4.980 -4.283 1.00 0.00 H new ATOM 0 HD3 PRO A 167 0.393 6.572 -4.419 1.00 0.00 H new ATOM 229 N PRO A 168 0.518 4.305 -0.116 1.00 0.00 N ATOM 230 CA PRO A 168 0.648 3.457 1.061 1.00 0.00 C ATOM 231 C PRO A 168 1.800 2.464 0.945 1.00 0.00 C ATOM 232 O PRO A 168 1.602 1.252 1.024 1.00 0.00 O ATOM 233 CB PRO A 168 -0.694 2.745 1.069 1.00 0.00 C ATOM 234 CG PRO A 168 -1.005 2.540 -0.374 1.00 0.00 C ATOM 235 CD PRO A 168 -0.419 3.726 -1.101 1.00 0.00 C ATOM 0 HA PRO A 168 0.873 4.013 1.971 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.639 1.797 1.604 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.460 3.344 1.561 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.573 1.608 -0.737 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.081 2.477 -0.536 1.00 0.00 H new ATOM 0 HD2 PRO A 168 0.094 3.424 -2.014 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.190 4.441 -1.390 1.00 0.00 H new ATOM 243 N ILE A 169 3.005 2.992 0.761 1.00 0.00 N ATOM 244 CA ILE A 169 4.202 2.171 0.638 1.00 0.00 C ATOM 245 C ILE A 169 4.660 1.667 2.001 1.00 0.00 C ATOM 246 O ILE A 169 5.215 0.580 2.123 1.00 0.00 O ATOM 247 CB ILE A 169 5.347 2.975 -0.011 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.283 2.044 -0.784 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.118 3.773 1.035 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.037 1.075 0.100 1.00 0.00 C ATOM 0 H ILE A 169 3.178 3.995 0.693 1.00 0.00 H new ATOM 0 HA ILE A 169 3.952 1.318 0.007 1.00 0.00 H new ATOM 0 HB ILE A 169 4.909 3.684 -0.714 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.701 1.480 -1.513 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.999 2.645 -1.344 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.919 4.330 0.550 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.442 4.468 1.533 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.544 3.091 1.771 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.681 0.447 -0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.646 1.631 0.813 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.328 0.448 0.641 1.00 0.00 H new ATOM 262 N ILE A 170 4.430 2.493 3.009 1.00 0.00 N ATOM 263 CA ILE A 170 4.819 2.193 4.381 1.00 0.00 C ATOM 264 C ILE A 170 3.997 1.048 4.959 1.00 0.00 C ATOM 265 O ILE A 170 4.547 0.108 5.533 1.00 0.00 O ATOM 266 CB ILE A 170 4.647 3.431 5.283 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.267 4.673 4.633 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.250 3.182 6.656 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.695 4.481 4.172 1.00 0.00 C ATOM 0 H ILE A 170 3.966 3.395 2.900 1.00 0.00 H new ATOM 0 HA ILE A 170 5.868 1.899 4.355 1.00 0.00 H new ATOM 0 HB ILE A 170 3.580 3.614 5.407 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.657 4.966 3.778 1.00 0.00 H new ATOM 0 HG13 ILE A 170 5.234 5.497 5.345 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.118 4.068 7.277 1.00 0.00 H new ATOM 0 HG22 ILE A 170 4.751 2.333 7.124 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.313 2.966 6.553 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.060 5.405 3.724 1.00 0.00 H new ATOM 0 HD12 ILE A 170 7.321 4.220 5.025 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.735 3.680 3.434 1.00 0.00 H new ATOM 281 N LEU A 171 2.681 1.116 4.799 1.00 0.00 N ATOM 282 CA LEU A 171 1.810 0.062 5.301 1.00 0.00 C ATOM 283 C LEU A 171 2.098 -1.225 4.543 1.00 0.00 C ATOM 284 O LEU A 171 2.294 -2.285 5.134 1.00 0.00 O ATOM 285 CB LEU A 171 0.340 0.456 5.139 1.00 0.00 C ATOM 286 CG LEU A 171 0.009 1.899 5.521 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.487 2.148 5.422 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.513 2.208 6.924 1.00 0.00 C ATOM 0 H LEU A 171 2.198 1.882 4.330 1.00 0.00 H new ATOM 0 HA LEU A 171 2.004 -0.089 6.363 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.049 0.296 4.101 1.00 0.00 H new ATOM 0 HB3 LEU A 171 -0.269 -0.213 5.747 1.00 0.00 H new ATOM 0 HG LEU A 171 0.513 2.565 4.821 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.703 3.180 5.698 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -1.819 1.968 4.399 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -2.014 1.474 6.098 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.269 3.239 7.179 1.00 0.00 H new ATOM 0 HD22 LEU A 171 0.038 1.535 7.638 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.594 2.071 6.961 1.00 0.00 H new ATOM 300 N ASP A 172 2.146 -1.104 3.223 1.00 0.00 N ATOM 301 CA ASP A 172 2.440 -2.232 2.353 1.00 0.00 C ATOM 302 C ASP A 172 3.933 -2.564 2.378 1.00 0.00 C ATOM 303 O ASP A 172 4.365 -3.552 1.781 1.00 0.00 O ATOM 304 CB ASP A 172 1.996 -1.932 0.920 1.00 0.00 C ATOM 305 CG ASP A 172 0.546 -2.303 0.677 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.130 -3.393 1.121 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.172 -1.503 0.041 1.00 0.00 O ATOM 0 H ASP A 172 1.983 -0.227 2.729 1.00 0.00 H new ATOM 0 HA ASP A 172 1.886 -3.096 2.722 1.00 0.00 H new ATOM 0 HB2 ASP A 172 2.137 -0.871 0.713 1.00 0.00 H new ATOM 0 HB3 ASP A 172 2.631 -2.480 0.223 1.00 0.00 H new ATOM 312 N ALA A 173 4.720 -1.739 3.074 1.00 0.00 N ATOM 313 CA ALA A 173 6.157 -1.962 3.168 1.00 0.00 C ATOM 314 C ALA A 173 6.437 -3.130 4.102 1.00 0.00 C ATOM 315 O ALA A 173 6.835 -4.212 3.669 1.00 0.00 O ATOM 316 CB ALA A 173 6.867 -0.710 3.667 1.00 0.00 C ATOM 0 H ALA A 173 4.385 -0.917 3.576 1.00 0.00 H new ATOM 0 HA ALA A 173 6.538 -2.197 2.174 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.939 -0.900 3.729 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.684 0.112 2.975 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.487 -0.445 4.654 1.00 0.00 H new ATOM 322 N GLY A 174 6.196 -2.901 5.385 1.00 0.00 N ATOM 323 CA GLY A 174 6.390 -3.933 6.384 1.00 0.00 C ATOM 324 C GLY A 174 5.101 -4.218 7.129 1.00 0.00 C ATOM 325 O GLY A 174 4.935 -5.279 7.730 1.00 0.00 O ATOM 0 H GLY A 174 5.866 -2.009 5.755 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.747 -4.845 5.905 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.160 -3.621 7.089 1.00 0.00 H new ATOM 329 N TYR A 175 4.182 -3.251 7.079 1.00 0.00 N ATOM 330 CA TYR A 175 2.883 -3.355 7.730 1.00 0.00 C ATOM 331 C TYR A 175 2.984 -3.158 9.244 1.00 0.00 C ATOM 332 O TYR A 175 1.970 -2.963 9.915 1.00 0.00 O ATOM 333 CB TYR A 175 2.227 -4.701 7.419 1.00 0.00 C ATOM 334 CG TYR A 175 0.777 -4.783 7.840 1.00 0.00 C ATOM 335 CD1 TYR A 175 -0.096 -3.727 7.608 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.282 -5.917 8.471 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.422 -3.799 7.993 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.042 -5.997 8.860 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.889 -4.936 8.618 1.00 0.00 C ATOM 340 OH TYR A 175 -3.208 -5.012 9.005 1.00 0.00 O ATOM 0 H TYR A 175 4.323 -2.371 6.582 1.00 0.00 H new ATOM 0 HA TYR A 175 2.260 -2.554 7.331 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.296 -4.890 6.348 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.786 -5.492 7.919 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.267 -2.835 7.119 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.943 -6.750 8.661 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -2.088 -2.970 7.805 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.411 -6.885 9.351 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.375 -5.879 9.430 1.00 0.00 H new ATOM 350 N PHE A 176 4.203 -3.182 9.777 1.00 0.00 N ATOM 351 CA PHE A 176 4.414 -2.979 11.204 1.00 0.00 C ATOM 352 C PHE A 176 4.716 -1.510 11.459 1.00 0.00 C ATOM 353 O PHE A 176 5.657 -1.162 12.174 1.00 0.00 O ATOM 354 CB PHE A 176 5.565 -3.854 11.706 1.00 0.00 C ATOM 355 CG PHE A 176 5.673 -3.903 13.204 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.813 -4.694 13.947 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.634 -3.157 13.868 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.910 -4.742 15.325 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.734 -3.200 15.245 1.00 0.00 C ATOM 360 CZ PHE A 176 5.871 -3.995 15.975 1.00 0.00 C ATOM 0 H PHE A 176 5.057 -3.340 9.242 1.00 0.00 H new ATOM 0 HA PHE A 176 3.512 -3.264 11.746 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.433 -4.867 11.326 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.502 -3.479 11.294 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.058 -5.280 13.444 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.312 -2.535 13.302 1.00 0.00 H new ATOM 0 HE1 PHE A 176 4.234 -5.364 15.893 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.486 -2.613 15.751 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.949 -4.032 17.052 1.00 0.00 H new ATOM 370 N LEU A 177 3.914 -0.654 10.834 1.00 0.00 N ATOM 371 CA LEU A 177 4.072 0.788 10.939 1.00 0.00 C ATOM 372 C LEU A 177 5.491 1.212 10.570 1.00 0.00 C ATOM 373 O LEU A 177 6.155 1.922 11.325 1.00 0.00 O ATOM 374 CB LEU A 177 3.722 1.267 12.349 1.00 0.00 C ATOM 375 CG LEU A 177 2.225 1.320 12.664 1.00 0.00 C ATOM 376 CD1 LEU A 177 1.970 0.937 14.114 1.00 0.00 C ATOM 377 CD2 LEU A 177 1.669 2.705 12.370 1.00 0.00 C ATOM 0 H LEU A 177 3.136 -0.943 10.241 1.00 0.00 H new ATOM 0 HA LEU A 177 3.384 1.253 10.233 1.00 0.00 H new ATOM 0 HB2 LEU A 177 4.206 0.609 13.070 1.00 0.00 H new ATOM 0 HB3 LEU A 177 4.143 2.262 12.493 1.00 0.00 H new ATOM 0 HG LEU A 177 1.712 0.601 12.025 1.00 0.00 H new ATOM 0 HD11 LEU A 177 0.900 0.981 14.319 1.00 0.00 H new ATOM 0 HD12 LEU A 177 2.333 -0.075 14.292 1.00 0.00 H new ATOM 0 HD13 LEU A 177 2.494 1.631 14.771 1.00 0.00 H new ATOM 0 HD21 LEU A 177 0.604 2.726 12.599 1.00 0.00 H new ATOM 0 HD22 LEU A 177 2.187 3.443 12.983 1.00 0.00 H new ATOM 0 HD23 LEU A 177 1.818 2.941 11.316 1.00 0.00 H new ATOM 389 N PRO A 178 5.971 0.779 9.392 1.00 0.00 N ATOM 390 CA PRO A 178 7.318 1.109 8.902 1.00 0.00 C ATOM 391 C PRO A 178 7.476 2.593 8.575 1.00 0.00 C ATOM 392 O PRO A 178 7.838 2.955 7.455 1.00 0.00 O ATOM 393 CB PRO A 178 7.444 0.266 7.621 1.00 0.00 C ATOM 394 CG PRO A 178 6.373 -0.754 7.724 1.00 0.00 C ATOM 395 CD PRO A 178 5.252 -0.073 8.435 1.00 0.00 C ATOM 0 HA PRO A 178 8.083 0.900 9.650 1.00 0.00 H new ATOM 0 HB2 PRO A 178 7.318 0.881 6.730 1.00 0.00 H new ATOM 0 HB3 PRO A 178 8.427 -0.200 7.551 1.00 0.00 H new ATOM 0 HG2 PRO A 178 6.062 -1.099 6.738 1.00 0.00 H new ATOM 0 HG3 PRO A 178 6.715 -1.630 8.275 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.632 0.511 7.755 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.594 -0.784 8.935 1.00 0.00 H new ATOM 403 N LEU A 179 7.212 3.449 9.558 1.00 0.00 N ATOM 404 CA LEU A 179 7.331 4.890 9.369 1.00 0.00 C ATOM 405 C LEU A 179 8.633 5.403 9.973 1.00 0.00 C ATOM 406 O LEU A 179 9.526 5.858 9.258 1.00 0.00 O ATOM 407 CB LEU A 179 6.140 5.611 10.003 1.00 0.00 C ATOM 408 CG LEU A 179 4.917 5.764 9.098 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.677 6.067 9.924 1.00 0.00 C ATOM 410 CD2 LEU A 179 5.151 6.857 8.066 1.00 0.00 C ATOM 0 H LEU A 179 6.914 3.169 10.493 1.00 0.00 H new ATOM 0 HA LEU A 179 7.338 5.095 8.299 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.843 5.069 10.901 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.463 6.602 10.322 1.00 0.00 H new ATOM 0 HG LEU A 179 4.758 4.823 8.572 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.817 6.173 9.263 1.00 0.00 H new ATOM 0 HD12 LEU A 179 3.498 5.251 10.625 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.826 6.994 10.477 1.00 0.00 H new ATOM 0 HD21 LEU A 179 4.270 6.952 7.431 1.00 0.00 H new ATOM 0 HD22 LEU A 179 5.336 7.804 8.574 1.00 0.00 H new ATOM 0 HD23 LEU A 179 6.015 6.600 7.453 1.00 0.00 H new ATOM 422 N ARG A 180 8.735 5.321 11.296 1.00 0.00 N ATOM 423 CA ARG A 180 9.929 5.769 12.000 1.00 0.00 C ATOM 424 C ARG A 180 10.958 4.647 12.079 1.00 0.00 C ATOM 425 O ARG A 180 11.580 4.432 13.120 1.00 0.00 O ATOM 426 CB ARG A 180 9.567 6.250 13.407 1.00 0.00 C ATOM 427 CG ARG A 180 8.505 7.339 13.423 1.00 0.00 C ATOM 428 CD ARG A 180 7.195 6.834 14.011 1.00 0.00 C ATOM 429 NE ARG A 180 6.036 7.360 13.294 1.00 0.00 N ATOM 430 CZ ARG A 180 4.801 7.378 13.793 1.00 0.00 C ATOM 431 NH1 ARG A 180 4.562 6.904 15.009 1.00 0.00 N ATOM 432 NH2 ARG A 180 3.804 7.876 13.074 1.00 0.00 N ATOM 0 H ARG A 180 8.004 4.948 11.902 1.00 0.00 H new ATOM 0 HA ARG A 180 10.363 6.600 11.444 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.214 5.401 13.993 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.466 6.624 13.897 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.862 8.188 14.005 1.00 0.00 H new ATOM 0 HG3 ARG A 180 8.335 7.697 12.408 1.00 0.00 H new ATOM 0 HD2 ARG A 180 7.178 5.745 13.978 1.00 0.00 H new ATOM 0 HD3 ARG A 180 7.134 7.122 15.061 1.00 0.00 H new ATOM 0 HE ARG A 180 6.181 7.735 12.357 1.00 0.00 H new ATOM 0 HH11 ARG A 180 5.326 6.523 15.567 1.00 0.00 H new ATOM 0 HH12 ARG A 180 3.614 6.921 15.386 1.00 0.00 H new ATOM 0 HH21 ARG A 180 3.983 8.245 12.140 1.00 0.00 H new ATOM 0 HH22 ARG A 180 2.858 7.890 13.455 1.00 0.00 H new HETATM 446 N HSL A 181 11.124 3.915 10.917 1.00 0.00 N HETATM 447 CA HSL A 181 12.061 2.815 10.824 1.00 0.00 C HETATM 448 C HSL A 181 13.145 3.065 9.786 1.00 0.00 C HETATM 449 O HSL A 181 14.085 3.821 9.875 1.00 0.00 O HETATM 450 CB HSL A 181 11.435 1.508 10.359 1.00 0.00 C HETATM 451 CG HSL A 181 11.747 1.517 8.870 1.00 0.00 C HETATM 452 OD HSL A 181 12.903 2.298 8.710 1.00 0.00 O HETATM 0 HG3 HSL A 181 11.909 0.504 8.501 1.00 0.00 H new HETATM 0 HG2 HSL A 181 10.915 1.934 8.302 1.00 0.00 H new HETATM 0 HB3 HSL A 181 11.872 0.645 10.862 1.00 0.00 H new HETATM 0 HB2 HSL A 181 10.362 1.479 10.551 1.00 0.00 H new HETATM 0 HA HSL A 181 12.443 2.743 11.842 1.00 0.00 H new TER 459 HSL A 181