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= -0.979 K(o=-0.98,f=-4.9!) USER MOD Single : A 158 SER OG : rot 180:sc= 0 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 4.707 8.352 -1.419 1.00 0.00 N ATOM 2 CA PHE A 155 3.277 8.407 -1.816 1.00 0.00 C ATOM 3 C PHE A 155 3.081 7.923 -3.247 1.00 0.00 C ATOM 4 O PHE A 155 3.732 8.409 -4.171 1.00 0.00 O ATOM 5 CB PHE A 155 2.784 9.847 -1.673 1.00 0.00 C ATOM 6 CG PHE A 155 2.682 10.307 -0.247 1.00 0.00 C ATOM 7 CD1 PHE A 155 2.084 9.506 0.712 1.00 0.00 C ATOM 8 CD2 PHE A 155 3.183 11.542 0.133 1.00 0.00 C ATOM 9 CE1 PHE A 155 1.989 9.927 2.025 1.00 0.00 C ATOM 10 CE2 PHE A 155 3.090 11.969 1.444 1.00 0.00 C ATOM 11 CZ PHE A 155 2.493 11.161 2.392 1.00 0.00 C ATOM 0 HA PHE A 155 2.702 7.747 -1.166 1.00 0.00 H new ATOM 0 HB2 PHE A 155 3.461 10.510 -2.213 1.00 0.00 H new ATOM 0 HB3 PHE A 155 1.806 9.936 -2.146 1.00 0.00 H new ATOM 0 HD1 PHE A 155 1.688 8.542 0.431 1.00 0.00 H new ATOM 0 HD2 PHE A 155 3.651 12.178 -0.604 1.00 0.00 H new ATOM 0 HE1 PHE A 155 1.522 9.293 2.764 1.00 0.00 H new ATOM 0 HE2 PHE A 155 3.484 12.934 1.727 1.00 0.00 H new ATOM 0 HZ PHE A 155 2.420 11.492 3.417 1.00 0.00 H new ATOM 23 N LEU A 156 2.168 6.969 -3.412 1.00 0.00 N ATOM 24 CA LEU A 156 1.847 6.395 -4.718 1.00 0.00 C ATOM 25 C LEU A 156 3.098 6.109 -5.549 1.00 0.00 C ATOM 26 O LEU A 156 4.224 6.318 -5.097 1.00 0.00 O ATOM 27 CB LEU A 156 0.894 7.317 -5.484 1.00 0.00 C ATOM 28 CG LEU A 156 1.406 8.734 -5.756 1.00 0.00 C ATOM 29 CD1 LEU A 156 2.504 8.718 -6.808 1.00 0.00 C ATOM 30 CD2 LEU A 156 0.259 9.630 -6.195 1.00 0.00 C ATOM 0 H LEU A 156 1.629 6.571 -2.643 1.00 0.00 H new ATOM 0 HA LEU A 156 1.355 5.439 -4.540 1.00 0.00 H new ATOM 0 HB2 LEU A 156 0.656 6.848 -6.439 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -0.038 7.390 -4.924 1.00 0.00 H new ATOM 0 HG LEU A 156 1.828 9.132 -4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 156 2.853 9.735 -6.985 1.00 0.00 H new ATOM 0 HD12 LEU A 156 3.335 8.105 -6.458 1.00 0.00 H new ATOM 0 HD13 LEU A 156 2.113 8.302 -7.736 1.00 0.00 H new ATOM 0 HD21 LEU A 156 0.635 10.635 -6.386 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -0.187 9.230 -7.106 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -0.495 9.668 -5.409 1.00 0.00 H new ATOM 42 N GLN A 157 2.891 5.620 -6.769 1.00 0.00 N ATOM 43 CA GLN A 157 4.001 5.306 -7.661 1.00 0.00 C ATOM 44 C GLN A 157 3.500 4.944 -9.057 1.00 0.00 C ATOM 45 O GLN A 157 3.421 5.804 -9.935 1.00 0.00 O ATOM 46 CB GLN A 157 4.848 4.169 -7.078 1.00 0.00 C ATOM 47 CG GLN A 157 5.980 3.720 -7.988 1.00 0.00 C ATOM 48 CD GLN A 157 7.029 4.796 -8.188 1.00 0.00 C ATOM 49 OE1 GLN A 157 6.843 5.945 -7.784 1.00 0.00 O ATOM 50 NE2 GLN A 157 8.142 4.429 -8.813 1.00 0.00 N ATOM 0 H GLN A 157 1.968 5.434 -7.161 1.00 0.00 H new ATOM 0 HA GLN A 157 4.626 6.195 -7.751 1.00 0.00 H new ATOM 0 HB2 GLN A 157 5.267 4.492 -6.125 1.00 0.00 H new ATOM 0 HB3 GLN A 157 4.201 3.317 -6.870 1.00 0.00 H new ATOM 0 HG2 GLN A 157 6.451 2.833 -7.565 1.00 0.00 H new ATOM 0 HG3 GLN A 157 5.570 3.433 -8.956 1.00 0.00 H new ATOM 0 HE21 GLN A 157 8.255 3.466 -9.131 1.00 0.00 H new ATOM 0 HE22 GLN A 157 8.884 5.110 -8.975 1.00 0.00 H new ATOM 59 N SER A 158 3.158 3.676 -9.260 1.00 0.00 N ATOM 60 CA SER A 158 2.661 3.220 -10.550 1.00 0.00 C ATOM 61 C SER A 158 1.217 3.663 -10.748 1.00 0.00 C ATOM 62 O SER A 158 0.313 2.836 -10.877 1.00 0.00 O ATOM 63 CB SER A 158 2.769 1.698 -10.654 1.00 0.00 C ATOM 64 OG SER A 158 3.947 1.317 -11.343 1.00 0.00 O ATOM 0 H SER A 158 3.216 2.948 -8.548 1.00 0.00 H new ATOM 0 HA SER A 158 3.272 3.666 -11.335 1.00 0.00 H new ATOM 0 HB2 SER A 158 2.770 1.261 -9.655 1.00 0.00 H new ATOM 0 HB3 SER A 158 1.896 1.303 -11.173 1.00 0.00 H new ATOM 0 HG SER A 158 3.994 0.340 -11.395 1.00 0.00 H new ATOM 70 N ASP A 159 1.009 4.978 -10.764 1.00 0.00 N ATOM 71 CA ASP A 159 -0.323 5.559 -10.937 1.00 0.00 C ATOM 72 C ASP A 159 -1.116 5.532 -9.631 1.00 0.00 C ATOM 73 O ASP A 159 -1.723 6.533 -9.249 1.00 0.00 O ATOM 74 CB ASP A 159 -1.097 4.820 -12.034 1.00 0.00 C ATOM 75 CG ASP A 159 -1.909 5.763 -12.903 1.00 0.00 C ATOM 76 OD1 ASP A 159 -2.173 6.900 -12.460 1.00 0.00 O ATOM 77 OD2 ASP A 159 -2.280 5.362 -14.026 1.00 0.00 O ATOM 0 H ASP A 159 1.753 5.668 -10.658 1.00 0.00 H new ATOM 0 HA ASP A 159 -0.191 6.599 -11.235 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -0.397 4.266 -12.659 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -1.763 4.088 -11.576 1.00 0.00 H new ATOM 82 N VAL A 160 -1.115 4.384 -8.957 1.00 0.00 N ATOM 83 CA VAL A 160 -1.840 4.217 -7.697 1.00 0.00 C ATOM 84 C VAL A 160 -3.305 3.879 -7.965 1.00 0.00 C ATOM 85 O VAL A 160 -3.835 2.902 -7.436 1.00 0.00 O ATOM 86 CB VAL A 160 -1.714 5.466 -6.778 1.00 0.00 C ATOM 87 CG1 VAL A 160 -3.013 6.260 -6.694 1.00 0.00 C ATOM 88 CG2 VAL A 160 -1.255 5.051 -5.388 1.00 0.00 C ATOM 0 H VAL A 160 -0.616 3.549 -9.265 1.00 0.00 H new ATOM 0 HA VAL A 160 -1.382 3.384 -7.163 1.00 0.00 H new ATOM 0 HB VAL A 160 -0.967 6.122 -7.225 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -2.872 7.121 -6.041 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -3.295 6.602 -7.690 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -3.802 5.625 -6.292 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -1.171 5.934 -4.754 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -1.981 4.362 -4.956 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -0.284 4.560 -5.457 1.00 0.00 H new ATOM 98 N PHE A 161 -3.951 4.689 -8.800 1.00 0.00 N ATOM 99 CA PHE A 161 -5.350 4.476 -9.158 1.00 0.00 C ATOM 100 C PHE A 161 -5.493 3.340 -10.171 1.00 0.00 C ATOM 101 O PHE A 161 -6.355 3.387 -11.049 1.00 0.00 O ATOM 102 CB PHE A 161 -5.948 5.763 -9.729 1.00 0.00 C ATOM 103 CG PHE A 161 -7.416 5.665 -10.030 1.00 0.00 C ATOM 104 CD1 PHE A 161 -8.339 5.512 -9.008 1.00 0.00 C ATOM 105 CD2 PHE A 161 -7.873 5.726 -11.336 1.00 0.00 C ATOM 106 CE1 PHE A 161 -9.690 5.423 -9.283 1.00 0.00 C ATOM 107 CE2 PHE A 161 -9.223 5.637 -11.618 1.00 0.00 C ATOM 108 CZ PHE A 161 -10.133 5.486 -10.590 1.00 0.00 C ATOM 0 H PHE A 161 -3.525 5.503 -9.243 1.00 0.00 H new ATOM 0 HA PHE A 161 -5.892 4.197 -8.254 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -5.785 6.575 -9.020 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -5.416 6.026 -10.643 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -7.998 5.462 -7.984 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -7.166 5.845 -12.144 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -10.399 5.304 -8.477 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -9.566 5.685 -12.641 1.00 0.00 H new ATOM 0 HZ PHE A 161 -11.189 5.417 -10.807 1.00 0.00 H new ATOM 118 N PHE A 162 -4.650 2.318 -10.049 1.00 0.00 N ATOM 119 CA PHE A 162 -4.698 1.182 -10.960 1.00 0.00 C ATOM 120 C PHE A 162 -3.775 0.057 -10.508 1.00 0.00 C ATOM 121 O PHE A 162 -3.948 -1.091 -10.916 1.00 0.00 O ATOM 122 CB PHE A 162 -4.331 1.605 -12.379 1.00 0.00 C ATOM 123 CG PHE A 162 -5.524 1.831 -13.262 1.00 0.00 C ATOM 124 CD1 PHE A 162 -6.377 0.785 -13.574 1.00 0.00 C ATOM 125 CD2 PHE A 162 -5.794 3.088 -13.779 1.00 0.00 C ATOM 126 CE1 PHE A 162 -7.477 0.988 -14.387 1.00 0.00 C ATOM 127 CE2 PHE A 162 -6.892 3.297 -14.592 1.00 0.00 C ATOM 128 CZ PHE A 162 -7.734 2.246 -14.896 1.00 0.00 C ATOM 0 H PHE A 162 -3.929 2.255 -9.331 1.00 0.00 H new ATOM 0 HA PHE A 162 -5.723 0.811 -10.950 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -3.742 2.521 -12.336 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -3.697 0.839 -12.826 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -6.181 -0.200 -13.178 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -5.139 3.914 -13.544 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -8.134 0.164 -14.624 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -7.091 4.281 -14.989 1.00 0.00 H new ATOM 0 HZ PHE A 162 -8.593 2.407 -15.531 1.00 0.00 H new ATOM 138 N LEU A 163 -2.803 0.374 -9.654 1.00 0.00 N ATOM 139 CA LEU A 163 -1.887 -0.642 -9.163 1.00 0.00 C ATOM 140 C LEU A 163 -2.692 -1.736 -8.485 1.00 0.00 C ATOM 141 O LEU A 163 -2.439 -2.925 -8.679 1.00 0.00 O ATOM 142 CB LEU A 163 -0.887 -0.034 -8.178 1.00 0.00 C ATOM 143 CG LEU A 163 0.413 0.474 -8.802 1.00 0.00 C ATOM 144 CD1 LEU A 163 1.013 1.587 -7.956 1.00 0.00 C ATOM 145 CD2 LEU A 163 1.404 -0.669 -8.968 1.00 0.00 C ATOM 0 H LEU A 163 -2.634 1.314 -9.295 1.00 0.00 H new ATOM 0 HA LEU A 163 -1.325 -1.059 -9.998 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -1.370 0.794 -7.659 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -0.642 -0.783 -7.425 1.00 0.00 H new ATOM 0 HG LEU A 163 0.188 0.880 -9.788 1.00 0.00 H new ATOM 0 HD11 LEU A 163 1.938 1.936 -8.416 1.00 0.00 H new ATOM 0 HD12 LEU A 163 0.307 2.414 -7.889 1.00 0.00 H new ATOM 0 HD13 LEU A 163 1.225 1.210 -6.956 1.00 0.00 H new ATOM 0 HD21 LEU A 163 2.324 -0.291 -9.413 1.00 0.00 H new ATOM 0 HD22 LEU A 163 1.625 -1.104 -7.993 1.00 0.00 H new ATOM 0 HD23 LEU A 163 0.974 -1.432 -9.617 1.00 0.00 H new ATOM 157 N PHE A 164 -3.692 -1.316 -7.714 1.00 0.00 N ATOM 158 CA PHE A 164 -4.578 -2.248 -7.031 1.00 0.00 C ATOM 159 C PHE A 164 -3.787 -3.385 -6.390 1.00 0.00 C ATOM 160 O PHE A 164 -4.041 -4.559 -6.657 1.00 0.00 O ATOM 161 CB PHE A 164 -5.595 -2.800 -8.032 1.00 0.00 C ATOM 162 CG PHE A 164 -7.000 -2.846 -7.500 1.00 0.00 C ATOM 163 CD1 PHE A 164 -7.326 -3.668 -6.433 1.00 0.00 C ATOM 164 CD2 PHE A 164 -7.995 -2.068 -8.070 1.00 0.00 C ATOM 165 CE1 PHE A 164 -8.618 -3.714 -5.944 1.00 0.00 C ATOM 166 CE2 PHE A 164 -9.288 -2.108 -7.585 1.00 0.00 C ATOM 167 CZ PHE A 164 -9.600 -2.933 -6.521 1.00 0.00 C ATOM 0 H PHE A 164 -3.907 -0.333 -7.548 1.00 0.00 H new ATOM 0 HA PHE A 164 -5.102 -1.720 -6.234 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -5.576 -2.186 -8.932 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -5.294 -3.805 -8.326 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -6.561 -4.280 -5.978 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -7.757 -1.423 -8.903 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -8.859 -4.359 -5.112 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -10.054 -1.495 -8.037 1.00 0.00 H new ATOM 0 HZ PHE A 164 -10.610 -2.967 -6.141 1.00 0.00 H new ATOM 177 N LEU A 165 -2.820 -3.030 -5.555 1.00 0.00 N ATOM 178 CA LEU A 165 -1.991 -4.037 -4.898 1.00 0.00 C ATOM 179 C LEU A 165 -1.066 -3.432 -3.850 1.00 0.00 C ATOM 180 O LEU A 165 -0.695 -4.098 -2.884 1.00 0.00 O ATOM 181 CB LEU A 165 -1.144 -4.770 -5.936 1.00 0.00 C ATOM 182 CG LEU A 165 -1.114 -6.291 -5.789 1.00 0.00 C ATOM 183 CD1 LEU A 165 -2.512 -6.871 -5.944 1.00 0.00 C ATOM 184 CD2 LEU A 165 -0.164 -6.905 -6.807 1.00 0.00 C ATOM 0 H LEU A 165 -2.590 -2.065 -5.317 1.00 0.00 H new ATOM 0 HA LEU A 165 -2.668 -4.728 -4.395 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -1.520 -4.524 -6.929 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -0.122 -4.395 -5.880 1.00 0.00 H new ATOM 0 HG LEU A 165 -0.752 -6.534 -4.790 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -2.470 -7.955 -5.836 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -3.166 -6.455 -5.177 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -2.903 -6.619 -6.930 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -0.155 -7.989 -6.689 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -0.497 -6.653 -7.814 1.00 0.00 H new ATOM 0 HD23 LEU A 165 0.841 -6.514 -6.649 1.00 0.00 H new ATOM 196 N LEU A 166 -0.667 -2.184 -4.055 1.00 0.00 N ATOM 197 CA LEU A 166 0.244 -1.534 -3.128 1.00 0.00 C ATOM 198 C LEU A 166 0.119 -0.012 -3.206 1.00 0.00 C ATOM 199 O LEU A 166 1.105 0.695 -3.417 1.00 0.00 O ATOM 200 CB LEU A 166 1.675 -1.979 -3.449 1.00 0.00 C ATOM 201 CG LEU A 166 2.359 -2.809 -2.359 1.00 0.00 C ATOM 202 CD1 LEU A 166 3.826 -3.023 -2.698 1.00 0.00 C ATOM 203 CD2 LEU A 166 2.214 -2.138 -1.002 1.00 0.00 C ATOM 0 H LEU A 166 -0.957 -1.609 -4.846 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.011 -1.826 -2.109 1.00 0.00 H new ATOM 0 HB2 LEU A 166 1.659 -2.561 -4.371 1.00 0.00 H new ATOM 0 HB3 LEU A 166 2.280 -1.093 -3.642 1.00 0.00 H new ATOM 0 HG LEU A 166 1.871 -3.782 -2.310 1.00 0.00 H new ATOM 0 HD11 LEU A 166 4.298 -3.615 -1.914 1.00 0.00 H new ATOM 0 HD12 LEU A 166 3.907 -3.550 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 166 4.326 -2.058 -2.775 1.00 0.00 H new ATOM 0 HD21 LEU A 166 2.707 -2.744 -0.242 1.00 0.00 H new ATOM 0 HD22 LEU A 166 2.674 -1.150 -1.033 1.00 0.00 H new ATOM 0 HD23 LEU A 166 1.157 -2.038 -0.757 1.00 0.00 H new ATOM 215 N PRO A 167 -1.110 0.511 -3.033 1.00 0.00 N ATOM 216 CA PRO A 167 -1.384 1.945 -3.079 1.00 0.00 C ATOM 217 C PRO A 167 -0.312 2.781 -2.388 1.00 0.00 C ATOM 218 O PRO A 167 0.180 3.756 -2.956 1.00 0.00 O ATOM 219 CB PRO A 167 -2.733 2.095 -2.359 1.00 0.00 C ATOM 220 CG PRO A 167 -3.222 0.709 -2.056 1.00 0.00 C ATOM 221 CD PRO A 167 -2.333 -0.260 -2.787 1.00 0.00 C ATOM 0 HA PRO A 167 -1.398 2.307 -4.107 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -2.619 2.673 -1.442 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -3.448 2.628 -2.986 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -3.193 0.519 -0.983 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -4.258 0.591 -2.373 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -2.133 -1.149 -2.189 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -2.788 -0.597 -3.718 1.00 0.00 H new ATOM 229 N PRO A 168 0.058 2.426 -1.151 1.00 0.00 N ATOM 230 CA PRO A 168 1.059 3.164 -0.398 1.00 0.00 C ATOM 231 C PRO A 168 2.484 2.678 -0.658 1.00 0.00 C ATOM 232 O PRO A 168 3.380 3.482 -0.905 1.00 0.00 O ATOM 233 CB PRO A 168 0.630 2.892 1.034 1.00 0.00 C ATOM 234 CG PRO A 168 0.093 1.502 1.010 1.00 0.00 C ATOM 235 CD PRO A 168 -0.480 1.292 -0.373 1.00 0.00 C ATOM 0 HA PRO A 168 1.099 4.220 -0.665 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.470 2.980 1.723 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.127 3.604 1.363 1.00 0.00 H new ATOM 0 HG2 PRO A 168 0.880 0.777 1.219 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -0.674 1.368 1.773 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.170 0.335 -0.794 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.570 1.297 -0.360 1.00 0.00 H new ATOM 243 N ILE A 169 2.686 1.362 -0.607 1.00 0.00 N ATOM 244 CA ILE A 169 4.003 0.764 -0.841 1.00 0.00 C ATOM 245 C ILE A 169 4.891 0.832 0.406 1.00 0.00 C ATOM 246 O ILE A 169 5.701 -0.060 0.644 1.00 0.00 O ATOM 247 CB ILE A 169 4.725 1.426 -2.047 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.328 0.353 -2.956 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.806 2.404 -1.592 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.429 -0.448 -2.298 1.00 0.00 C ATOM 0 H ILE A 169 1.951 0.685 -0.405 1.00 0.00 H new ATOM 0 HA ILE A 169 3.829 -0.286 -1.077 1.00 0.00 H new ATOM 0 HB ILE A 169 3.982 1.994 -2.607 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.538 -0.326 -3.276 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.723 0.829 -3.854 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.287 2.846 -2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.354 3.192 -0.989 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.549 1.874 -0.997 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.809 -1.189 -3.001 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.238 0.220 -2.002 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.034 -0.953 -1.416 1.00 0.00 H new ATOM 262 N ILE A 170 4.743 1.896 1.186 1.00 0.00 N ATOM 263 CA ILE A 170 5.534 2.085 2.399 1.00 0.00 C ATOM 264 C ILE A 170 4.961 1.300 3.576 1.00 0.00 C ATOM 265 O ILE A 170 5.621 0.423 4.133 1.00 0.00 O ATOM 266 CB ILE A 170 5.613 3.576 2.781 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.035 4.410 1.571 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.581 3.779 3.937 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.869 5.003 0.809 1.00 0.00 C ATOM 0 H ILE A 170 4.078 2.647 0.999 1.00 0.00 H new ATOM 0 HA ILE A 170 6.534 1.711 2.181 1.00 0.00 H new ATOM 0 HB ILE A 170 4.625 3.907 3.102 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.688 5.216 1.905 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.620 3.786 0.896 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.624 4.837 4.194 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.240 3.210 4.802 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.573 3.435 3.645 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.243 5.582 -0.036 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.227 4.201 0.444 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.296 5.654 1.469 1.00 0.00 H new ATOM 281 N LEU A 171 3.731 1.632 3.958 1.00 0.00 N ATOM 282 CA LEU A 171 3.069 0.968 5.077 1.00 0.00 C ATOM 283 C LEU A 171 2.764 -0.488 4.742 1.00 0.00 C ATOM 284 O LEU A 171 3.095 -1.398 5.502 1.00 0.00 O ATOM 285 CB LEU A 171 1.770 1.698 5.432 1.00 0.00 C ATOM 286 CG LEU A 171 1.946 3.053 6.124 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.474 2.866 7.536 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.874 3.951 5.318 1.00 0.00 C ATOM 0 H LEU A 171 3.172 2.357 3.509 1.00 0.00 H new ATOM 0 HA LEU A 171 3.744 0.995 5.933 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.196 1.848 4.518 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.176 1.053 6.079 1.00 0.00 H new ATOM 0 HG LEU A 171 0.971 3.537 6.184 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.593 3.839 8.012 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.770 2.264 8.111 1.00 0.00 H new ATOM 0 HD13 LEU A 171 3.439 2.360 7.500 1.00 0.00 H new ATOM 0 HD21 LEU A 171 2.986 4.909 5.827 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.850 3.474 5.223 1.00 0.00 H new ATOM 0 HD23 LEU A 171 2.452 4.114 4.326 1.00 0.00 H new ATOM 300 N ASP A 172 2.125 -0.692 3.598 1.00 0.00 N ATOM 301 CA ASP A 172 1.756 -2.023 3.135 1.00 0.00 C ATOM 302 C ASP A 172 2.968 -2.812 2.638 1.00 0.00 C ATOM 303 O ASP A 172 2.821 -3.933 2.152 1.00 0.00 O ATOM 304 CB ASP A 172 0.711 -1.923 2.023 1.00 0.00 C ATOM 305 CG ASP A 172 0.167 -3.279 1.617 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.355 -4.249 2.382 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.449 -3.372 0.534 1.00 0.00 O ATOM 0 H ASP A 172 1.848 0.059 2.966 1.00 0.00 H new ATOM 0 HA ASP A 172 1.336 -2.560 3.986 1.00 0.00 H new ATOM 0 HB2 ASP A 172 -0.111 -1.290 2.357 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.155 -1.438 1.154 1.00 0.00 H new ATOM 312 N ALA A 173 4.165 -2.241 2.769 1.00 0.00 N ATOM 313 CA ALA A 173 5.370 -2.930 2.335 1.00 0.00 C ATOM 314 C ALA A 173 5.688 -4.051 3.311 1.00 0.00 C ATOM 315 O ALA A 173 5.604 -5.232 2.974 1.00 0.00 O ATOM 316 CB ALA A 173 6.541 -1.962 2.240 1.00 0.00 C ATOM 0 H ALA A 173 4.321 -1.315 3.167 1.00 0.00 H new ATOM 0 HA ALA A 173 5.201 -3.350 1.344 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.432 -2.499 1.914 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.307 -1.177 1.521 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.724 -1.516 3.217 1.00 0.00 H new ATOM 322 N GLY A 174 6.017 -3.664 4.535 1.00 0.00 N ATOM 323 CA GLY A 174 6.304 -4.629 5.573 1.00 0.00 C ATOM 324 C GLY A 174 5.191 -4.664 6.601 1.00 0.00 C ATOM 325 O GLY A 174 4.991 -5.670 7.283 1.00 0.00 O ATOM 0 H GLY A 174 6.090 -2.690 4.828 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.428 -5.618 5.132 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.246 -4.377 6.060 1.00 0.00 H new ATOM 329 N TYR A 175 4.461 -3.550 6.705 1.00 0.00 N ATOM 330 CA TYR A 175 3.348 -3.421 7.645 1.00 0.00 C ATOM 331 C TYR A 175 3.844 -3.228 9.080 1.00 0.00 C ATOM 332 O TYR A 175 3.140 -2.657 9.912 1.00 0.00 O ATOM 333 CB TYR A 175 2.433 -4.647 7.567 1.00 0.00 C ATOM 334 CG TYR A 175 0.966 -4.302 7.437 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.411 -3.257 8.166 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.136 -5.021 6.586 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.929 -2.939 8.051 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.204 -4.709 6.465 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.732 -3.668 7.199 1.00 0.00 C ATOM 340 OH TYR A 175 -3.067 -3.354 7.080 1.00 0.00 O ATOM 0 H TYR A 175 4.625 -2.716 6.141 1.00 0.00 H new ATOM 0 HA TYR A 175 2.781 -2.534 7.361 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.731 -5.258 6.715 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.577 -5.254 8.461 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.037 -2.684 8.834 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.545 -5.837 6.010 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.345 -2.124 8.625 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.835 -5.278 5.799 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.490 -3.962 6.439 1.00 0.00 H new ATOM 350 N PHE A 176 5.055 -3.701 9.364 1.00 0.00 N ATOM 351 CA PHE A 176 5.632 -3.569 10.695 1.00 0.00 C ATOM 352 C PHE A 176 6.532 -2.338 10.781 1.00 0.00 C ATOM 353 O PHE A 176 7.071 -2.027 11.842 1.00 0.00 O ATOM 354 CB PHE A 176 6.428 -4.824 11.056 1.00 0.00 C ATOM 355 CG PHE A 176 5.590 -5.907 11.673 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.877 -5.671 12.838 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.513 -7.160 11.088 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.104 -6.664 13.407 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.742 -8.159 11.653 1.00 0.00 C ATOM 360 CZ PHE A 176 4.036 -7.910 12.814 1.00 0.00 C ATOM 0 H PHE A 176 5.653 -4.178 8.690 1.00 0.00 H new ATOM 0 HA PHE A 176 4.815 -3.449 11.406 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.906 -5.213 10.157 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.225 -4.553 11.749 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.927 -4.699 13.306 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.062 -7.359 10.179 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.553 -6.467 14.315 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.692 -9.132 11.188 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.432 -8.688 13.257 1.00 0.00 H new ATOM 370 N LEU A 177 6.686 -1.634 9.660 1.00 0.00 N ATOM 371 CA LEU A 177 7.511 -0.433 9.620 1.00 0.00 C ATOM 372 C LEU A 177 7.041 0.583 10.663 1.00 0.00 C ATOM 373 O LEU A 177 7.855 1.190 11.356 1.00 0.00 O ATOM 374 CB LEU A 177 7.475 0.192 8.223 1.00 0.00 C ATOM 375 CG LEU A 177 8.470 -0.402 7.224 1.00 0.00 C ATOM 376 CD1 LEU A 177 7.914 -0.326 5.811 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.807 0.317 7.313 1.00 0.00 C ATOM 0 H LEU A 177 6.250 -1.876 8.770 1.00 0.00 H new ATOM 0 HA LEU A 177 8.537 -0.717 9.853 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.469 0.084 7.819 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.669 1.261 8.314 1.00 0.00 H new ATOM 0 HG LEU A 177 8.628 -1.451 7.475 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.634 -0.753 5.113 1.00 0.00 H new ATOM 0 HD12 LEU A 177 6.981 -0.886 5.757 1.00 0.00 H new ATOM 0 HD13 LEU A 177 7.728 0.715 5.549 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.503 -0.118 6.596 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.667 1.374 7.087 1.00 0.00 H new ATOM 0 HD23 LEU A 177 10.211 0.211 8.320 1.00 0.00 H new ATOM 389 N PRO A 178 5.710 0.780 10.787 1.00 0.00 N ATOM 390 CA PRO A 178 5.132 1.725 11.754 1.00 0.00 C ATOM 391 C PRO A 178 5.611 1.468 13.184 1.00 0.00 C ATOM 392 O PRO A 178 6.687 0.911 13.391 1.00 0.00 O ATOM 393 CB PRO A 178 3.626 1.469 11.638 1.00 0.00 C ATOM 394 CG PRO A 178 3.442 0.930 10.266 1.00 0.00 C ATOM 395 CD PRO A 178 4.666 0.104 9.993 1.00 0.00 C ATOM 0 HA PRO A 178 5.423 2.754 11.542 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.285 0.759 12.392 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.056 2.386 11.783 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.538 0.325 10.200 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.341 1.735 9.538 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.531 -0.932 10.304 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.913 0.089 8.932 1.00 0.00 H new ATOM 403 N LEU A 179 4.807 1.895 14.163 1.00 0.00 N ATOM 404 CA LEU A 179 5.129 1.739 15.581 1.00 0.00 C ATOM 405 C LEU A 179 5.946 2.924 16.061 1.00 0.00 C ATOM 406 O LEU A 179 7.168 2.851 16.151 1.00 0.00 O ATOM 407 CB LEU A 179 5.877 0.428 15.868 1.00 0.00 C ATOM 408 CG LEU A 179 5.115 -0.848 15.496 1.00 0.00 C ATOM 409 CD1 LEU A 179 5.950 -1.726 14.577 1.00 0.00 C ATOM 410 CD2 LEU A 179 4.715 -1.616 16.748 1.00 0.00 C ATOM 0 H LEU A 179 3.915 2.359 13.992 1.00 0.00 H new ATOM 0 HA LEU A 179 4.186 1.699 16.127 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.822 0.440 15.325 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.120 0.391 16.930 1.00 0.00 H new ATOM 0 HG LEU A 179 4.209 -0.560 14.963 1.00 0.00 H new ATOM 0 HD11 LEU A 179 5.389 -2.626 14.326 1.00 0.00 H new ATOM 0 HD12 LEU A 179 6.184 -1.178 13.664 1.00 0.00 H new ATOM 0 HD13 LEU A 179 6.876 -2.004 15.081 1.00 0.00 H new ATOM 0 HD21 LEU A 179 4.175 -2.519 16.464 1.00 0.00 H new ATOM 0 HD22 LEU A 179 5.609 -1.889 17.308 1.00 0.00 H new ATOM 0 HD23 LEU A 179 4.074 -0.990 17.369 1.00 0.00 H new ATOM 422 N ARG A 180 5.246 4.017 16.355 1.00 0.00 N ATOM 423 CA ARG A 180 5.875 5.251 16.822 1.00 0.00 C ATOM 424 C ARG A 180 6.651 5.932 15.694 1.00 0.00 C ATOM 425 O ARG A 180 7.627 6.643 15.938 1.00 0.00 O ATOM 426 CB ARG A 180 6.786 4.970 18.031 1.00 0.00 C ATOM 427 CG ARG A 180 8.245 4.692 17.681 1.00 0.00 C ATOM 428 CD ARG A 180 8.786 3.472 18.417 1.00 0.00 C ATOM 429 NE ARG A 180 8.197 3.317 19.747 1.00 0.00 N ATOM 430 CZ ARG A 180 8.653 3.930 20.838 1.00 0.00 C ATOM 431 NH1 ARG A 180 9.695 4.749 20.765 1.00 0.00 N ATOM 432 NH2 ARG A 180 8.061 3.726 22.008 1.00 0.00 N ATOM 0 H ARG A 180 4.231 4.073 16.277 1.00 0.00 H new ATOM 0 HA ARG A 180 5.089 5.935 17.142 1.00 0.00 H new ATOM 0 HB2 ARG A 180 6.745 5.825 18.706 1.00 0.00 H new ATOM 0 HB3 ARG A 180 6.388 4.114 18.577 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.337 4.537 16.606 1.00 0.00 H new ATOM 0 HG3 ARG A 180 8.850 5.564 17.930 1.00 0.00 H new ATOM 0 HD2 ARG A 180 8.586 2.577 17.828 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.869 3.557 18.510 1.00 0.00 H new ATOM 0 HE ARG A 180 7.389 2.703 19.845 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.153 4.913 19.868 1.00 0.00 H new ATOM 0 HH12 ARG A 180 10.038 5.214 21.605 1.00 0.00 H new ATOM 0 HH21 ARG A 180 7.258 3.100 22.071 1.00 0.00 H new ATOM 0 HH22 ARG A 180 8.409 4.195 22.844 1.00 0.00 H new HETATM 446 N HSL A 181 6.173 5.694 14.419 1.00 0.00 N HETATM 447 CA HSL A 181 6.791 6.268 13.240 1.00 0.00 C HETATM 448 C HSL A 181 5.844 7.194 12.489 1.00 0.00 C HETATM 449 O HSL A 181 5.061 7.982 12.963 1.00 0.00 O HETATM 450 CB HSL A 181 7.180 5.247 12.184 1.00 0.00 C HETATM 451 CG HSL A 181 6.982 6.031 10.895 1.00 0.00 C HETATM 452 OD HSL A 181 6.007 7.005 11.169 1.00 0.00 O HETATM 0 HG3 HSL A 181 7.915 6.495 10.575 1.00 0.00 H new HETATM 0 HG2 HSL A 181 6.659 5.375 10.087 1.00 0.00 H new HETATM 0 HB3 HSL A 181 8.210 4.910 12.302 1.00 0.00 H new HETATM 0 HB2 HSL A 181 6.548 4.360 12.223 1.00 0.00 H new HETATM 0 HA HSL A 181 7.664 6.774 13.653 1.00 0.00 H new TER 459 HSL A 181