USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=3 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 :FLIP amide:sc= -0.226 F(o=-1.1,f=-0.23) USER MOD Single : A 158 SER OG : rot 2:sc= 1.13 USER MOD Single : A 175 TYR OH : rot 62:sc= 0.109 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -9.408 -2.704 10.379 1.00 0.00 N ATOM 2 CA PHE A 155 -10.837 -2.646 9.973 1.00 0.00 C ATOM 3 C PHE A 155 -10.993 -2.006 8.596 1.00 0.00 C ATOM 4 O PHE A 155 -10.100 -1.302 8.125 1.00 0.00 O ATOM 5 CB PHE A 155 -11.609 -1.841 11.021 1.00 0.00 C ATOM 6 CG PHE A 155 -11.010 -0.493 11.305 1.00 0.00 C ATOM 7 CD1 PHE A 155 -9.904 -0.373 12.132 1.00 0.00 C ATOM 8 CD2 PHE A 155 -11.552 0.653 10.745 1.00 0.00 C ATOM 9 CE1 PHE A 155 -9.350 0.865 12.396 1.00 0.00 C ATOM 10 CE2 PHE A 155 -11.002 1.893 11.005 1.00 0.00 C ATOM 11 CZ PHE A 155 -9.901 2.000 11.832 1.00 0.00 C ATOM 0 HA PHE A 155 -11.234 -3.659 9.911 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -12.636 -1.709 10.681 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -11.651 -2.413 11.948 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -9.470 -1.257 12.575 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -12.414 0.576 10.098 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -8.488 0.946 13.042 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -11.433 2.779 10.562 1.00 0.00 H new ATOM 0 HZ PHE A 155 -9.471 2.969 12.038 1.00 0.00 H new ATOM 23 N LEU A 156 -12.133 -2.255 7.960 1.00 0.00 N ATOM 24 CA LEU A 156 -12.414 -1.706 6.637 1.00 0.00 C ATOM 25 C LEU A 156 -11.412 -2.221 5.606 1.00 0.00 C ATOM 26 O LEU A 156 -11.705 -3.147 4.849 1.00 0.00 O ATOM 27 CB LEU A 156 -12.390 -0.178 6.682 1.00 0.00 C ATOM 28 CG LEU A 156 -13.685 0.470 7.173 1.00 0.00 C ATOM 29 CD1 LEU A 156 -13.386 1.744 7.948 1.00 0.00 C ATOM 30 CD2 LEU A 156 -14.612 0.758 6.002 1.00 0.00 C ATOM 0 H LEU A 156 -12.880 -2.836 8.341 1.00 0.00 H new ATOM 0 HA LEU A 156 -13.409 -2.035 6.337 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -11.573 0.139 7.330 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -12.169 0.197 5.683 1.00 0.00 H new ATOM 0 HG LEU A 156 -14.186 -0.227 7.845 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -14.320 2.190 8.289 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -12.761 1.508 8.809 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -12.862 2.448 7.302 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -15.529 1.219 6.369 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -14.119 1.436 5.305 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -14.854 -0.174 5.491 1.00 0.00 H new ATOM 42 N GLN A 157 -10.231 -1.615 5.581 1.00 0.00 N ATOM 43 CA GLN A 157 -9.185 -2.009 4.646 1.00 0.00 C ATOM 44 C GLN A 157 -7.873 -1.319 4.997 1.00 0.00 C ATOM 45 O GLN A 157 -7.548 -0.267 4.446 1.00 0.00 O ATOM 46 CB GLN A 157 -9.594 -1.660 3.213 1.00 0.00 C ATOM 47 CG GLN A 157 -10.080 -0.229 3.051 1.00 0.00 C ATOM 48 CD GLN A 157 -9.788 0.332 1.674 1.00 0.00 C ATOM 49 OE1 GLN A 157 -8.529 0.256 1.259 1.00 0.00 O flip ATOM 50 NE2 GLN A 157 -10.684 0.828 0.991 1.00 0.00 N flip ATOM 0 H GLN A 157 -9.974 -0.846 6.200 1.00 0.00 H new ATOM 0 HA GLN A 157 -9.045 -3.087 4.719 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -8.743 -1.823 2.551 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -10.382 -2.341 2.893 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -11.154 -0.191 3.235 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -9.605 0.400 3.804 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -11.638 0.865 1.350 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -10.473 1.202 0.066 1.00 0.00 H new ATOM 59 N SER A 158 -7.128 -1.910 5.926 1.00 0.00 N ATOM 60 CA SER A 158 -5.856 -1.346 6.362 1.00 0.00 C ATOM 61 C SER A 158 -6.048 0.088 6.846 1.00 0.00 C ATOM 62 O SER A 158 -5.624 1.041 6.190 1.00 0.00 O ATOM 63 CB SER A 158 -4.831 -1.388 5.226 1.00 0.00 C ATOM 64 OG SER A 158 -5.109 -0.403 4.246 1.00 0.00 O ATOM 0 H SER A 158 -7.384 -2.781 6.392 1.00 0.00 H new ATOM 0 HA SER A 158 -5.480 -1.947 7.190 1.00 0.00 H new ATOM 0 HB2 SER A 158 -3.831 -1.231 5.630 1.00 0.00 H new ATOM 0 HB3 SER A 158 -4.837 -2.375 4.764 1.00 0.00 H new ATOM 0 HG SER A 158 -5.891 0.120 4.521 1.00 0.00 H new ATOM 70 N ASP A 159 -6.699 0.234 7.999 1.00 0.00 N ATOM 71 CA ASP A 159 -6.965 1.550 8.579 1.00 0.00 C ATOM 72 C ASP A 159 -8.097 2.256 7.836 1.00 0.00 C ATOM 73 O ASP A 159 -9.118 2.598 8.428 1.00 0.00 O ATOM 74 CB ASP A 159 -5.701 2.418 8.557 1.00 0.00 C ATOM 75 CG ASP A 159 -5.322 2.923 9.935 1.00 0.00 C ATOM 76 OD1 ASP A 159 -6.171 3.566 10.587 1.00 0.00 O ATOM 77 OD2 ASP A 159 -4.174 2.675 10.364 1.00 0.00 O ATOM 0 H ASP A 159 -7.053 -0.546 8.552 1.00 0.00 H new ATOM 0 HA ASP A 159 -7.271 1.402 9.615 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -4.874 1.840 8.145 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -5.859 3.268 7.892 1.00 0.00 H new ATOM 82 N VAL A 160 -7.898 2.469 6.533 1.00 0.00 N ATOM 83 CA VAL A 160 -8.883 3.134 5.677 1.00 0.00 C ATOM 84 C VAL A 160 -8.641 4.642 5.637 1.00 0.00 C ATOM 85 O VAL A 160 -8.618 5.243 4.565 1.00 0.00 O ATOM 86 CB VAL A 160 -10.350 2.826 6.096 1.00 0.00 C ATOM 87 CG1 VAL A 160 -10.965 3.965 6.906 1.00 0.00 C ATOM 88 CG2 VAL A 160 -11.198 2.535 4.867 1.00 0.00 C ATOM 0 H VAL A 160 -7.050 2.185 6.042 1.00 0.00 H new ATOM 0 HA VAL A 160 -8.748 2.728 4.675 1.00 0.00 H new ATOM 0 HB VAL A 160 -10.329 1.944 6.736 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -11.989 3.707 7.177 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -10.379 4.125 7.811 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -10.966 4.877 6.309 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -12.222 2.321 5.174 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -11.191 3.402 4.206 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -10.790 1.673 4.339 1.00 0.00 H new ATOM 98 N PHE A 161 -8.449 5.244 6.809 1.00 0.00 N ATOM 99 CA PHE A 161 -8.196 6.680 6.900 1.00 0.00 C ATOM 100 C PHE A 161 -6.807 7.010 6.363 1.00 0.00 C ATOM 101 O PHE A 161 -6.581 8.080 5.796 1.00 0.00 O ATOM 102 CB PHE A 161 -8.325 7.152 8.350 1.00 0.00 C ATOM 103 CG PHE A 161 -9.646 6.808 8.981 1.00 0.00 C ATOM 104 CD1 PHE A 161 -10.824 6.923 8.260 1.00 0.00 C ATOM 105 CD2 PHE A 161 -9.709 6.368 10.294 1.00 0.00 C ATOM 106 CE1 PHE A 161 -12.040 6.607 8.837 1.00 0.00 C ATOM 107 CE2 PHE A 161 -10.921 6.050 10.876 1.00 0.00 C ATOM 108 CZ PHE A 161 -12.088 6.170 10.146 1.00 0.00 C ATOM 0 H PHE A 161 -8.464 4.761 7.707 1.00 0.00 H new ATOM 0 HA PHE A 161 -8.938 7.200 6.294 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -7.523 6.708 8.940 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -8.186 8.232 8.385 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -10.792 7.263 7.236 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -8.800 6.273 10.869 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -12.951 6.702 8.265 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -10.956 5.708 11.900 1.00 0.00 H new ATOM 0 HZ PHE A 161 -13.037 5.922 10.599 1.00 0.00 H new ATOM 118 N PHE A 162 -5.886 6.072 6.542 1.00 0.00 N ATOM 119 CA PHE A 162 -4.513 6.227 6.078 1.00 0.00 C ATOM 120 C PHE A 162 -4.455 6.224 4.557 1.00 0.00 C ATOM 121 O PHE A 162 -4.004 7.187 3.936 1.00 0.00 O ATOM 122 CB PHE A 162 -3.676 5.087 6.621 1.00 0.00 C ATOM 123 CG PHE A 162 -2.878 5.446 7.843 1.00 0.00 C ATOM 124 CD1 PHE A 162 -3.466 5.434 9.098 1.00 0.00 C ATOM 125 CD2 PHE A 162 -1.541 5.796 7.737 1.00 0.00 C ATOM 126 CE1 PHE A 162 -2.736 5.764 10.224 1.00 0.00 C ATOM 127 CE2 PHE A 162 -0.806 6.126 8.859 1.00 0.00 C ATOM 128 CZ PHE A 162 -1.404 6.111 10.105 1.00 0.00 C ATOM 0 H PHE A 162 -6.068 5.185 7.011 1.00 0.00 H new ATOM 0 HA PHE A 162 -4.124 7.180 6.435 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -4.332 4.250 6.860 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -2.995 4.746 5.841 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -4.507 5.164 9.197 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -1.068 5.811 6.766 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -3.206 5.751 11.196 1.00 0.00 H new ATOM 0 HE2 PHE A 162 0.235 6.396 8.763 1.00 0.00 H new ATOM 0 HZ PHE A 162 -0.831 6.370 10.983 1.00 0.00 H new ATOM 138 N LEU A 163 -4.944 5.137 3.963 1.00 0.00 N ATOM 139 CA LEU A 163 -4.983 5.003 2.511 1.00 0.00 C ATOM 140 C LEU A 163 -5.941 6.033 1.924 1.00 0.00 C ATOM 141 O LEU A 163 -6.081 6.161 0.708 1.00 0.00 O ATOM 142 CB LEU A 163 -5.443 3.600 2.131 1.00 0.00 C ATOM 143 CG LEU A 163 -5.217 3.213 0.669 1.00 0.00 C ATOM 144 CD1 LEU A 163 -3.905 2.456 0.512 1.00 0.00 C ATOM 145 CD2 LEU A 163 -6.383 2.382 0.152 1.00 0.00 C ATOM 0 H LEU A 163 -5.320 4.335 4.468 1.00 0.00 H new ATOM 0 HA LEU A 163 -3.983 5.172 2.111 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -4.924 2.881 2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -6.506 3.511 2.353 1.00 0.00 H new ATOM 0 HG LEU A 163 -5.157 4.126 0.076 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -3.762 2.189 -0.535 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -3.079 3.087 0.842 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -3.933 1.550 1.117 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -6.206 2.115 -0.890 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -6.476 1.474 0.748 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -7.304 2.961 0.227 1.00 0.00 H new ATOM 157 N PHE A 164 -6.601 6.756 2.819 1.00 0.00 N ATOM 158 CA PHE A 164 -7.560 7.777 2.458 1.00 0.00 C ATOM 159 C PHE A 164 -6.853 9.038 1.968 1.00 0.00 C ATOM 160 O PHE A 164 -7.086 9.500 0.852 1.00 0.00 O ATOM 161 CB PHE A 164 -8.402 8.097 3.689 1.00 0.00 C ATOM 162 CG PHE A 164 -9.880 8.131 3.423 1.00 0.00 C ATOM 163 CD1 PHE A 164 -10.565 6.972 3.098 1.00 0.00 C ATOM 164 CD2 PHE A 164 -10.583 9.323 3.499 1.00 0.00 C ATOM 165 CE1 PHE A 164 -11.926 7.001 2.854 1.00 0.00 C ATOM 166 CE2 PHE A 164 -11.942 9.358 3.255 1.00 0.00 C ATOM 167 CZ PHE A 164 -12.616 8.195 2.932 1.00 0.00 C ATOM 0 H PHE A 164 -6.480 6.644 3.826 1.00 0.00 H new ATOM 0 HA PHE A 164 -8.192 7.414 1.648 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -8.198 7.354 4.460 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -8.092 9.063 4.088 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -10.031 6.036 3.034 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -10.062 10.235 3.752 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -12.449 6.090 2.603 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -12.478 10.294 3.317 1.00 0.00 H new ATOM 0 HZ PHE A 164 -13.679 8.220 2.741 1.00 0.00 H new ATOM 177 N LEU A 165 -5.982 9.586 2.810 1.00 0.00 N ATOM 178 CA LEU A 165 -5.234 10.789 2.460 1.00 0.00 C ATOM 179 C LEU A 165 -4.286 10.518 1.300 1.00 0.00 C ATOM 180 O LEU A 165 -4.270 11.250 0.309 1.00 0.00 O ATOM 181 CB LEU A 165 -4.437 11.289 3.665 1.00 0.00 C ATOM 182 CG LEU A 165 -4.773 12.712 4.117 1.00 0.00 C ATOM 183 CD1 LEU A 165 -4.658 13.682 2.952 1.00 0.00 C ATOM 184 CD2 LEU A 165 -6.168 12.763 4.721 1.00 0.00 C ATOM 0 H LEU A 165 -5.777 9.217 3.738 1.00 0.00 H new ATOM 0 HA LEU A 165 -5.949 11.554 2.159 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -4.605 10.609 4.500 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -3.375 11.242 3.424 1.00 0.00 H new ATOM 0 HG LEU A 165 -4.056 13.010 4.883 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -4.900 14.689 3.292 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -3.640 13.665 2.564 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -5.351 13.388 2.164 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -6.391 13.782 5.037 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -6.899 12.446 3.977 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -6.216 12.097 5.583 1.00 0.00 H new ATOM 196 N LEU A 166 -3.488 9.468 1.442 1.00 0.00 N ATOM 197 CA LEU A 166 -2.519 9.094 0.423 1.00 0.00 C ATOM 198 C LEU A 166 -2.101 7.635 0.603 1.00 0.00 C ATOM 199 O LEU A 166 -1.979 7.154 1.728 1.00 0.00 O ATOM 200 CB LEU A 166 -1.304 10.027 0.512 1.00 0.00 C ATOM 201 CG LEU A 166 0.039 9.416 0.096 1.00 0.00 C ATOM 202 CD1 LEU A 166 0.900 10.448 -0.615 1.00 0.00 C ATOM 203 CD2 LEU A 166 0.768 8.859 1.309 1.00 0.00 C ATOM 0 H LEU A 166 -3.494 8.857 2.259 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.969 9.195 -0.565 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -1.494 10.900 -0.113 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -1.217 10.383 1.539 1.00 0.00 H new ATOM 0 HG LEU A 166 -0.156 8.597 -0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 166 1.849 9.995 -0.902 1.00 0.00 H new ATOM 0 HD12 LEU A 166 0.382 10.802 -1.507 1.00 0.00 H new ATOM 0 HD13 LEU A 166 1.087 11.288 0.053 1.00 0.00 H new ATOM 0 HD21 LEU A 166 1.719 8.429 0.996 1.00 0.00 H new ATOM 0 HD22 LEU A 166 0.950 9.661 2.024 1.00 0.00 H new ATOM 0 HD23 LEU A 166 0.158 8.087 1.778 1.00 0.00 H new ATOM 215 N PRO A 167 -1.881 6.905 -0.505 1.00 0.00 N ATOM 216 CA PRO A 167 -1.486 5.495 -0.446 1.00 0.00 C ATOM 217 C PRO A 167 -0.139 5.293 0.243 1.00 0.00 C ATOM 218 O PRO A 167 0.886 5.803 -0.209 1.00 0.00 O ATOM 219 CB PRO A 167 -1.399 5.072 -1.914 1.00 0.00 C ATOM 220 CG PRO A 167 -1.264 6.344 -2.681 1.00 0.00 C ATOM 221 CD PRO A 167 -2.008 7.385 -1.892 1.00 0.00 C ATOM 0 HA PRO A 167 -2.197 4.908 0.136 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -0.545 4.417 -2.085 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -2.289 4.521 -2.218 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -0.216 6.619 -2.799 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -1.681 6.242 -3.683 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -1.571 8.375 -2.018 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -3.051 7.456 -2.200 1.00 0.00 H new ATOM 229 N PRO A 168 -0.127 4.540 1.355 1.00 0.00 N ATOM 230 CA PRO A 168 1.081 4.261 2.119 1.00 0.00 C ATOM 231 C PRO A 168 1.776 2.984 1.657 1.00 0.00 C ATOM 232 O PRO A 168 1.429 1.885 2.088 1.00 0.00 O ATOM 233 CB PRO A 168 0.521 4.083 3.522 1.00 0.00 C ATOM 234 CG PRO A 168 -0.787 3.402 3.297 1.00 0.00 C ATOM 235 CD PRO A 168 -1.303 3.897 1.968 1.00 0.00 C ATOM 0 HA PRO A 168 1.838 5.039 2.022 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.184 3.482 4.144 1.00 0.00 H new ATOM 0 HB3 PRO A 168 0.392 5.041 4.026 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.664 2.319 3.287 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.489 3.636 4.097 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.678 3.078 1.354 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.125 4.602 2.095 1.00 0.00 H new ATOM 243 N ILE A 169 2.756 3.139 0.777 1.00 0.00 N ATOM 244 CA ILE A 169 3.501 2.000 0.252 1.00 0.00 C ATOM 245 C ILE A 169 4.428 1.421 1.314 1.00 0.00 C ATOM 246 O ILE A 169 4.598 0.208 1.417 1.00 0.00 O ATOM 247 CB ILE A 169 4.324 2.405 -0.992 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.534 1.199 -1.910 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.662 3.022 -0.596 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.765 1.572 -3.359 1.00 0.00 C ATOM 0 H ILE A 169 3.055 4.043 0.411 1.00 0.00 H new ATOM 0 HA ILE A 169 2.777 1.238 -0.037 1.00 0.00 H new ATOM 0 HB ILE A 169 3.759 3.162 -1.536 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.388 0.624 -1.551 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.662 0.548 -1.846 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.216 3.296 -1.494 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.488 3.912 0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.239 2.299 -0.019 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.906 0.667 -3.950 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.902 2.120 -3.736 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.654 2.198 -3.436 1.00 0.00 H new ATOM 262 N ILE A 170 5.021 2.311 2.094 1.00 0.00 N ATOM 263 CA ILE A 170 5.942 1.926 3.158 1.00 0.00 C ATOM 264 C ILE A 170 5.204 1.236 4.301 1.00 0.00 C ATOM 265 O ILE A 170 5.758 0.361 4.969 1.00 0.00 O ATOM 266 CB ILE A 170 6.698 3.149 3.714 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.319 3.957 2.571 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.769 2.705 4.700 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.122 5.451 2.708 1.00 0.00 C ATOM 0 H ILE A 170 4.880 3.318 2.010 1.00 0.00 H new ATOM 0 HA ILE A 170 6.659 1.231 2.721 1.00 0.00 H new ATOM 0 HB ILE A 170 5.989 3.788 4.240 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.387 3.743 2.524 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.886 3.627 1.627 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.295 3.579 5.084 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.303 2.169 5.527 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.478 2.048 4.196 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.588 5.958 1.863 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.056 5.677 2.724 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.580 5.795 3.635 1.00 0.00 H new ATOM 281 N LEU A 171 3.949 1.616 4.513 1.00 0.00 N ATOM 282 CA LEU A 171 3.145 1.005 5.563 1.00 0.00 C ATOM 283 C LEU A 171 2.891 -0.452 5.214 1.00 0.00 C ATOM 284 O LEU A 171 3.330 -1.362 5.918 1.00 0.00 O ATOM 285 CB LEU A 171 1.814 1.744 5.725 1.00 0.00 C ATOM 286 CG LEU A 171 0.905 1.207 6.834 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.894 2.153 8.025 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.509 0.994 6.310 1.00 0.00 C ATOM 0 H LEU A 171 3.470 2.339 3.976 1.00 0.00 H new ATOM 0 HA LEU A 171 3.687 1.068 6.507 1.00 0.00 H new ATOM 0 HB2 LEU A 171 2.022 2.795 5.924 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.273 1.699 4.780 1.00 0.00 H new ATOM 0 HG LEU A 171 1.300 0.246 7.163 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.242 1.753 8.802 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.906 2.255 8.418 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.526 3.130 7.710 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.141 0.612 7.112 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.911 1.942 5.952 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.489 0.275 5.491 1.00 0.00 H new ATOM 300 N ASP A 172 2.201 -0.660 4.098 1.00 0.00 N ATOM 301 CA ASP A 172 1.906 -2.001 3.615 1.00 0.00 C ATOM 302 C ASP A 172 3.147 -2.636 2.984 1.00 0.00 C ATOM 303 O ASP A 172 3.082 -3.753 2.469 1.00 0.00 O ATOM 304 CB ASP A 172 0.763 -1.960 2.599 1.00 0.00 C ATOM 305 CG ASP A 172 -0.573 -2.316 3.220 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.108 -1.491 3.991 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.084 -3.420 2.938 1.00 0.00 O ATOM 0 H ASP A 172 1.835 0.088 3.509 1.00 0.00 H new ATOM 0 HA ASP A 172 1.601 -2.610 4.466 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.704 -0.963 2.162 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.979 -2.652 1.785 1.00 0.00 H new ATOM 312 N ALA A 173 4.280 -1.930 3.031 1.00 0.00 N ATOM 313 CA ALA A 173 5.518 -2.451 2.469 1.00 0.00 C ATOM 314 C ALA A 173 6.035 -3.577 3.347 1.00 0.00 C ATOM 315 O ALA A 173 6.373 -4.660 2.869 1.00 0.00 O ATOM 316 CB ALA A 173 6.564 -1.354 2.357 1.00 0.00 C ATOM 0 H ALA A 173 4.361 -1.004 3.450 1.00 0.00 H new ATOM 0 HA ALA A 173 5.317 -2.831 1.467 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.480 -1.767 1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.191 -0.561 1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.772 -0.947 3.347 1.00 0.00 H new ATOM 322 N GLY A 174 6.067 -3.308 4.647 1.00 0.00 N ATOM 323 CA GLY A 174 6.513 -4.292 5.611 1.00 0.00 C ATOM 324 C GLY A 174 5.463 -4.549 6.681 1.00 0.00 C ATOM 325 O GLY A 174 5.638 -5.422 7.531 1.00 0.00 O ATOM 0 H GLY A 174 5.788 -2.415 5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.745 -5.225 5.098 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.435 -3.949 6.081 1.00 0.00 H new ATOM 329 N TYR A 175 4.366 -3.787 6.629 1.00 0.00 N ATOM 330 CA TYR A 175 3.266 -3.919 7.582 1.00 0.00 C ATOM 331 C TYR A 175 3.675 -3.486 8.992 1.00 0.00 C ATOM 332 O TYR A 175 2.986 -2.684 9.620 1.00 0.00 O ATOM 333 CB TYR A 175 2.746 -5.353 7.591 1.00 0.00 C ATOM 334 CG TYR A 175 1.791 -5.656 6.459 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.473 -5.218 6.499 1.00 0.00 C ATOM 336 CD2 TYR A 175 2.209 -6.377 5.348 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.401 -5.491 5.463 1.00 0.00 C ATOM 338 CE2 TYR A 175 1.342 -6.653 4.309 1.00 0.00 C ATOM 339 CZ TYR A 175 0.038 -6.208 4.371 1.00 0.00 C ATOM 340 OH TYR A 175 -0.829 -6.483 3.338 1.00 0.00 O ATOM 0 H TYR A 175 4.218 -3.063 5.925 1.00 0.00 H new ATOM 0 HA TYR A 175 2.467 -3.252 7.258 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.592 -6.038 7.535 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.244 -5.543 8.540 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.126 -4.655 7.353 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.229 -6.728 5.296 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.423 -5.144 5.509 1.00 0.00 H new ATOM 0 HE2 TYR A 175 1.683 -7.215 3.452 1.00 0.00 H new ATOM 0 HH TYR A 175 -1.128 -5.644 2.930 1.00 0.00 H new ATOM 350 N PHE A 176 4.794 -4.012 9.486 1.00 0.00 N ATOM 351 CA PHE A 176 5.277 -3.659 10.817 1.00 0.00 C ATOM 352 C PHE A 176 6.306 -2.529 10.745 1.00 0.00 C ATOM 353 O PHE A 176 6.930 -2.181 11.747 1.00 0.00 O ATOM 354 CB PHE A 176 5.887 -4.883 11.503 1.00 0.00 C ATOM 355 CG PHE A 176 4.928 -5.602 12.410 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.623 -5.845 12.010 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.332 -6.035 13.663 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.740 -6.505 12.842 1.00 0.00 C ATOM 359 CE2 PHE A 176 4.452 -6.695 14.501 1.00 0.00 C ATOM 360 CZ PHE A 176 3.155 -6.930 14.090 1.00 0.00 C ATOM 0 H PHE A 176 5.380 -4.681 8.987 1.00 0.00 H new ATOM 0 HA PHE A 176 4.427 -3.311 11.404 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.244 -5.576 10.741 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.756 -4.570 12.081 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.293 -5.514 11.036 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.346 -5.855 13.989 1.00 0.00 H new ATOM 0 HE1 PHE A 176 1.726 -6.689 12.518 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.779 -7.026 15.476 1.00 0.00 H new ATOM 0 HZ PHE A 176 2.466 -7.445 14.743 1.00 0.00 H new ATOM 370 N LEU A 177 6.474 -1.959 9.553 1.00 0.00 N ATOM 371 CA LEU A 177 7.419 -0.869 9.342 1.00 0.00 C ATOM 372 C LEU A 177 6.801 0.509 9.633 1.00 0.00 C ATOM 373 O LEU A 177 7.529 1.464 9.904 1.00 0.00 O ATOM 374 CB LEU A 177 7.947 -0.905 7.908 1.00 0.00 C ATOM 375 CG LEU A 177 8.783 -2.136 7.557 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.233 -2.081 6.105 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.983 -2.247 8.485 1.00 0.00 C ATOM 0 H LEU A 177 5.963 -2.238 8.715 1.00 0.00 H new ATOM 0 HA LEU A 177 8.239 -1.014 10.045 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.100 -0.853 7.224 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.551 -0.014 7.737 1.00 0.00 H new ATOM 0 HG LEU A 177 8.162 -3.022 7.689 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.827 -2.966 5.874 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.359 -2.051 5.454 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.836 -1.187 5.945 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.567 -3.129 8.221 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.604 -1.357 8.385 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.639 -2.335 9.516 1.00 0.00 H new ATOM 389 N PRO A 178 5.455 0.650 9.579 1.00 0.00 N ATOM 390 CA PRO A 178 4.787 1.934 9.836 1.00 0.00 C ATOM 391 C PRO A 178 5.323 2.658 11.070 1.00 0.00 C ATOM 392 O PRO A 178 5.146 3.869 11.209 1.00 0.00 O ATOM 393 CB PRO A 178 3.331 1.529 10.046 1.00 0.00 C ATOM 394 CG PRO A 178 3.163 0.325 9.194 1.00 0.00 C ATOM 395 CD PRO A 178 4.476 -0.410 9.258 1.00 0.00 C ATOM 0 HA PRO A 178 4.945 2.639 9.020 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.126 1.308 11.093 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.649 2.326 9.749 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.347 -0.300 9.557 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.920 0.603 8.168 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.463 -1.188 10.022 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.709 -0.897 8.311 1.00 0.00 H new ATOM 403 N LEU A 179 5.975 1.917 11.964 1.00 0.00 N ATOM 404 CA LEU A 179 6.533 2.497 13.185 1.00 0.00 C ATOM 405 C LEU A 179 7.258 3.801 12.894 1.00 0.00 C ATOM 406 O LEU A 179 7.310 4.702 13.731 1.00 0.00 O ATOM 407 CB LEU A 179 7.509 1.520 13.838 1.00 0.00 C ATOM 408 CG LEU A 179 6.958 0.761 15.049 1.00 0.00 C ATOM 409 CD1 LEU A 179 6.524 -0.642 14.647 1.00 0.00 C ATOM 410 CD2 LEU A 179 7.996 0.701 16.160 1.00 0.00 C ATOM 0 H LEU A 179 6.130 0.914 11.866 1.00 0.00 H new ATOM 0 HA LEU A 179 5.703 2.699 13.862 1.00 0.00 H new ATOM 0 HB2 LEU A 179 7.828 0.795 13.089 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.397 2.071 14.148 1.00 0.00 H new ATOM 0 HG LEU A 179 6.086 1.297 15.423 1.00 0.00 H new ATOM 0 HD11 LEU A 179 6.135 -1.167 15.520 1.00 0.00 H new ATOM 0 HD12 LEU A 179 5.746 -0.578 13.886 1.00 0.00 H new ATOM 0 HD13 LEU A 179 7.379 -1.187 14.247 1.00 0.00 H new ATOM 0 HD21 LEU A 179 7.586 0.158 17.012 1.00 0.00 H new ATOM 0 HD22 LEU A 179 8.887 0.189 15.798 1.00 0.00 H new ATOM 0 HD23 LEU A 179 8.259 1.713 16.467 1.00 0.00 H new ATOM 422 N ARG A 180 7.826 3.882 11.705 1.00 0.00 N ATOM 423 CA ARG A 180 8.565 5.059 11.289 1.00 0.00 C ATOM 424 C ARG A 180 8.300 5.336 9.815 1.00 0.00 C ATOM 425 O ARG A 180 9.219 5.384 8.995 1.00 0.00 O ATOM 426 CB ARG A 180 10.068 4.867 11.542 1.00 0.00 C ATOM 427 CG ARG A 180 10.409 3.675 12.424 1.00 0.00 C ATOM 428 CD ARG A 180 10.514 2.393 11.613 1.00 0.00 C ATOM 429 NE ARG A 180 10.770 1.231 12.460 1.00 0.00 N ATOM 430 CZ ARG A 180 11.348 0.111 12.030 1.00 0.00 C ATOM 431 NH1 ARG A 180 11.724 -0.010 10.763 1.00 0.00 N ATOM 432 NH2 ARG A 180 11.549 -0.895 12.872 1.00 0.00 N ATOM 0 H ARG A 180 7.789 3.140 11.006 1.00 0.00 H new ATOM 0 HA ARG A 180 8.230 5.915 11.875 1.00 0.00 H new ATOM 0 HB2 ARG A 180 10.574 4.751 10.583 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.465 5.771 12.004 1.00 0.00 H new ATOM 0 HG2 ARG A 180 11.352 3.860 12.938 1.00 0.00 H new ATOM 0 HG3 ARG A 180 9.645 3.559 13.192 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.590 2.239 11.056 1.00 0.00 H new ATOM 0 HD3 ARG A 180 11.315 2.492 10.880 1.00 0.00 H new ATOM 0 HE ARG A 180 10.489 1.280 13.439 1.00 0.00 H new ATOM 0 HH11 ARG A 180 11.571 0.758 10.110 1.00 0.00 H new ATOM 0 HH12 ARG A 180 12.166 -0.871 10.442 1.00 0.00 H new ATOM 0 HH21 ARG A 180 11.261 -0.810 13.847 1.00 0.00 H new ATOM 0 HH22 ARG A 180 11.992 -1.754 12.544 1.00 0.00 H new HETATM 446 N HSL A 181 6.968 5.509 9.497 1.00 0.00 N HETATM 447 CA HSL A 181 6.512 5.771 8.152 1.00 0.00 C HETATM 448 C HSL A 181 5.802 7.113 8.037 1.00 0.00 C HETATM 449 O HSL A 181 6.127 8.158 8.547 1.00 0.00 O HETATM 450 CB HSL A 181 5.469 4.780 7.666 1.00 0.00 C HETATM 451 CG HSL A 181 4.574 5.649 6.794 1.00 0.00 C HETATM 452 OD HSL A 181 4.719 6.968 7.257 1.00 0.00 O HETATM 0 HG3 HSL A 181 4.863 5.573 5.746 1.00 0.00 H new HETATM 0 HG2 HSL A 181 3.535 5.326 6.863 1.00 0.00 H new HETATM 0 HB3 HSL A 181 5.917 3.963 7.101 1.00 0.00 H new HETATM 0 HB2 HSL A 181 4.919 4.331 8.493 1.00 0.00 H new HETATM 0 HA HSL A 181 7.429 5.719 7.565 1.00 0.00 H new TER 459 HSL A 181