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= -0.179 K(o=-0.18,f=-1) USER MOD Single : A 158 SER OG : rot -160:sc= -2.36! USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -2.587 10.356 -10.500 1.00 0.00 N ATOM 2 CA PHE A 155 -2.513 8.940 -10.053 1.00 0.00 C ATOM 3 C PHE A 155 -1.488 8.768 -8.937 1.00 0.00 C ATOM 4 O PHE A 155 -1.840 8.456 -7.800 1.00 0.00 O ATOM 5 CB PHE A 155 -2.144 8.064 -11.253 1.00 0.00 C ATOM 6 CG PHE A 155 -2.902 8.409 -12.503 1.00 0.00 C ATOM 7 CD1 PHE A 155 -2.544 9.508 -13.265 1.00 0.00 C ATOM 8 CD2 PHE A 155 -3.976 7.634 -12.914 1.00 0.00 C ATOM 9 CE1 PHE A 155 -3.240 9.829 -14.415 1.00 0.00 C ATOM 10 CE2 PHE A 155 -4.676 7.951 -14.063 1.00 0.00 C ATOM 11 CZ PHE A 155 -4.308 9.050 -14.814 1.00 0.00 C ATOM 0 HA PHE A 155 -3.483 8.640 -9.657 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -1.076 8.159 -11.447 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -2.330 7.020 -11.001 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -1.711 10.122 -12.957 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -4.269 6.774 -12.330 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -2.949 10.688 -15.001 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -5.510 7.339 -14.373 1.00 0.00 H new ATOM 0 HZ PHE A 155 -4.854 9.300 -15.712 1.00 0.00 H new ATOM 23 N LEU A 156 -0.218 8.969 -9.270 1.00 0.00 N ATOM 24 CA LEU A 156 0.856 8.833 -8.298 1.00 0.00 C ATOM 25 C LEU A 156 2.153 9.466 -8.803 1.00 0.00 C ATOM 26 O LEU A 156 3.239 9.134 -8.328 1.00 0.00 O ATOM 27 CB LEU A 156 1.085 7.355 -7.988 1.00 0.00 C ATOM 28 CG LEU A 156 1.600 6.523 -9.162 1.00 0.00 C ATOM 29 CD1 LEU A 156 3.120 6.575 -9.228 1.00 0.00 C ATOM 30 CD2 LEU A 156 1.120 5.084 -9.048 1.00 0.00 C ATOM 0 H LEU A 156 0.091 9.227 -10.207 1.00 0.00 H new ATOM 0 HA LEU A 156 0.559 9.358 -7.390 1.00 0.00 H new ATOM 0 HB2 LEU A 156 1.797 7.277 -7.167 1.00 0.00 H new ATOM 0 HB3 LEU A 156 0.147 6.923 -7.639 1.00 0.00 H new ATOM 0 HG LEU A 156 1.201 6.946 -10.084 1.00 0.00 H new ATOM 0 HD11 LEU A 156 3.468 5.977 -10.070 1.00 0.00 H new ATOM 0 HD12 LEU A 156 3.443 7.608 -9.358 1.00 0.00 H new ATOM 0 HD13 LEU A 156 3.538 6.178 -8.303 1.00 0.00 H new ATOM 0 HD21 LEU A 156 1.497 4.507 -9.893 1.00 0.00 H new ATOM 0 HD22 LEU A 156 1.489 4.650 -8.119 1.00 0.00 H new ATOM 0 HD23 LEU A 156 0.030 5.063 -9.051 1.00 0.00 H new ATOM 42 N GLN A 157 2.038 10.382 -9.761 1.00 0.00 N ATOM 43 CA GLN A 157 3.204 11.055 -10.315 1.00 0.00 C ATOM 44 C GLN A 157 3.747 12.102 -9.349 1.00 0.00 C ATOM 45 O GLN A 157 4.869 12.580 -9.510 1.00 0.00 O ATOM 46 CB GLN A 157 2.857 11.708 -11.657 1.00 0.00 C ATOM 47 CG GLN A 157 4.013 12.470 -12.284 1.00 0.00 C ATOM 48 CD GLN A 157 5.267 11.628 -12.413 1.00 0.00 C ATOM 49 OE1 GLN A 157 5.195 10.411 -12.592 1.00 0.00 O ATOM 50 NE2 GLN A 157 6.425 12.271 -12.324 1.00 0.00 N ATOM 0 H GLN A 157 1.149 10.673 -10.168 1.00 0.00 H new ATOM 0 HA GLN A 157 3.978 10.305 -10.475 1.00 0.00 H new ATOM 0 HB2 GLN A 157 2.524 10.936 -12.351 1.00 0.00 H new ATOM 0 HB3 GLN A 157 2.019 12.391 -11.513 1.00 0.00 H new ATOM 0 HG2 GLN A 157 3.716 12.826 -13.271 1.00 0.00 H new ATOM 0 HG3 GLN A 157 4.232 13.351 -11.680 1.00 0.00 H new ATOM 0 HE21 GLN A 157 6.438 13.280 -12.175 1.00 0.00 H new ATOM 0 HE22 GLN A 157 7.302 11.756 -12.404 1.00 0.00 H new ATOM 59 N SER A 158 2.949 12.456 -8.346 1.00 0.00 N ATOM 60 CA SER A 158 3.367 13.448 -7.366 1.00 0.00 C ATOM 61 C SER A 158 4.379 12.856 -6.388 1.00 0.00 C ATOM 62 O SER A 158 4.152 12.835 -5.178 1.00 0.00 O ATOM 63 CB SER A 158 2.155 13.992 -6.608 1.00 0.00 C ATOM 64 OG SER A 158 1.210 12.967 -6.355 1.00 0.00 O ATOM 0 H SER A 158 2.016 12.073 -8.192 1.00 0.00 H new ATOM 0 HA SER A 158 3.847 14.269 -7.899 1.00 0.00 H new ATOM 0 HB2 SER A 158 2.479 14.433 -5.665 1.00 0.00 H new ATOM 0 HB3 SER A 158 1.687 14.788 -7.187 1.00 0.00 H new ATOM 0 HG SER A 158 0.335 13.367 -6.168 1.00 0.00 H new ATOM 70 N ASP A 159 5.498 12.373 -6.924 1.00 0.00 N ATOM 71 CA ASP A 159 6.553 11.775 -6.113 1.00 0.00 C ATOM 72 C ASP A 159 6.114 10.427 -5.552 1.00 0.00 C ATOM 73 O ASP A 159 6.725 9.398 -5.836 1.00 0.00 O ATOM 74 CB ASP A 159 6.951 12.715 -4.970 1.00 0.00 C ATOM 75 CG ASP A 159 8.386 13.193 -5.087 1.00 0.00 C ATOM 76 OD1 ASP A 159 8.709 13.859 -6.094 1.00 0.00 O ATOM 77 OD2 ASP A 159 9.186 12.901 -4.173 1.00 0.00 O ATOM 0 H ASP A 159 5.697 12.385 -7.924 1.00 0.00 H new ATOM 0 HA ASP A 159 7.419 11.615 -6.756 1.00 0.00 H new ATOM 0 HB2 ASP A 159 6.283 13.577 -4.963 1.00 0.00 H new ATOM 0 HB3 ASP A 159 6.819 12.201 -4.018 1.00 0.00 H new ATOM 82 N VAL A 160 5.053 10.450 -4.752 1.00 0.00 N ATOM 83 CA VAL A 160 4.510 9.239 -4.129 1.00 0.00 C ATOM 84 C VAL A 160 5.274 8.890 -2.848 1.00 0.00 C ATOM 85 O VAL A 160 4.675 8.598 -1.812 1.00 0.00 O ATOM 86 CB VAL A 160 4.511 8.032 -5.110 1.00 0.00 C ATOM 87 CG1 VAL A 160 5.612 7.029 -4.784 1.00 0.00 C ATOM 88 CG2 VAL A 160 3.153 7.347 -5.107 1.00 0.00 C ATOM 0 H VAL A 160 4.545 11.302 -4.515 1.00 0.00 H new ATOM 0 HA VAL A 160 3.473 9.451 -3.868 1.00 0.00 H new ATOM 0 HB VAL A 160 4.713 8.423 -6.107 1.00 0.00 H new ATOM 0 HG11 VAL A 160 5.574 6.203 -5.495 1.00 0.00 H new ATOM 0 HG12 VAL A 160 6.583 7.520 -4.850 1.00 0.00 H new ATOM 0 HG13 VAL A 160 5.467 6.645 -3.774 1.00 0.00 H new ATOM 0 HG21 VAL A 160 3.169 6.504 -5.798 1.00 0.00 H new ATOM 0 HG22 VAL A 160 2.929 6.988 -4.102 1.00 0.00 H new ATOM 0 HG23 VAL A 160 2.387 8.057 -5.418 1.00 0.00 H new ATOM 98 N PHE A 161 6.601 8.929 -2.935 1.00 0.00 N ATOM 99 CA PHE A 161 7.470 8.627 -1.801 1.00 0.00 C ATOM 100 C PHE A 161 7.518 9.786 -0.806 1.00 0.00 C ATOM 101 O PHE A 161 8.291 9.759 0.152 1.00 0.00 O ATOM 102 CB PHE A 161 8.883 8.310 -2.294 1.00 0.00 C ATOM 103 CG PHE A 161 9.016 6.946 -2.910 1.00 0.00 C ATOM 104 CD1 PHE A 161 9.180 5.823 -2.115 1.00 0.00 C ATOM 105 CD2 PHE A 161 8.981 6.788 -4.287 1.00 0.00 C ATOM 106 CE1 PHE A 161 9.307 4.568 -2.681 1.00 0.00 C ATOM 107 CE2 PHE A 161 9.107 5.536 -4.858 1.00 0.00 C ATOM 108 CZ PHE A 161 9.270 4.424 -4.055 1.00 0.00 C ATOM 0 H PHE A 161 7.103 9.170 -3.790 1.00 0.00 H new ATOM 0 HA PHE A 161 7.057 7.758 -1.288 1.00 0.00 H new ATOM 0 HB2 PHE A 161 9.179 9.060 -3.027 1.00 0.00 H new ATOM 0 HB3 PHE A 161 9.577 8.390 -1.457 1.00 0.00 H new ATOM 0 HD1 PHE A 161 9.209 5.929 -1.041 1.00 0.00 H new ATOM 0 HD2 PHE A 161 8.854 7.653 -4.921 1.00 0.00 H new ATOM 0 HE1 PHE A 161 9.435 3.701 -2.050 1.00 0.00 H new ATOM 0 HE2 PHE A 161 9.078 5.427 -5.932 1.00 0.00 H new ATOM 0 HZ PHE A 161 9.368 3.445 -4.500 1.00 0.00 H new ATOM 118 N PHE A 162 6.696 10.805 -1.035 1.00 0.00 N ATOM 119 CA PHE A 162 6.659 11.966 -0.160 1.00 0.00 C ATOM 120 C PHE A 162 5.419 12.816 -0.421 1.00 0.00 C ATOM 121 O PHE A 162 5.320 13.941 0.070 1.00 0.00 O ATOM 122 CB PHE A 162 7.912 12.819 -0.350 1.00 0.00 C ATOM 123 CG PHE A 162 9.046 12.430 0.554 1.00 0.00 C ATOM 124 CD1 PHE A 162 8.840 12.266 1.913 1.00 0.00 C ATOM 125 CD2 PHE A 162 10.319 12.233 0.044 1.00 0.00 C ATOM 126 CE1 PHE A 162 9.881 11.910 2.749 1.00 0.00 C ATOM 127 CE2 PHE A 162 11.365 11.877 0.874 1.00 0.00 C ATOM 128 CZ PHE A 162 11.146 11.715 2.228 1.00 0.00 C ATOM 0 H PHE A 162 6.047 10.848 -1.821 1.00 0.00 H new ATOM 0 HA PHE A 162 6.621 11.603 0.867 1.00 0.00 H new ATOM 0 HB2 PHE A 162 8.241 12.741 -1.386 1.00 0.00 H new ATOM 0 HB3 PHE A 162 7.660 13.865 -0.174 1.00 0.00 H new ATOM 0 HD1 PHE A 162 7.853 12.418 2.325 1.00 0.00 H new ATOM 0 HD2 PHE A 162 10.496 12.359 -1.014 1.00 0.00 H new ATOM 0 HE1 PHE A 162 9.706 11.784 3.807 1.00 0.00 H new ATOM 0 HE2 PHE A 162 12.353 11.726 0.464 1.00 0.00 H new ATOM 0 HZ PHE A 162 11.962 11.436 2.878 1.00 0.00 H new ATOM 138 N LEU A 163 4.463 12.272 -1.170 1.00 0.00 N ATOM 139 CA LEU A 163 3.233 12.989 -1.449 1.00 0.00 C ATOM 140 C LEU A 163 2.452 13.125 -0.157 1.00 0.00 C ATOM 141 O LEU A 163 1.811 14.145 0.101 1.00 0.00 O ATOM 142 CB LEU A 163 2.401 12.247 -2.497 1.00 0.00 C ATOM 143 CG LEU A 163 1.070 12.910 -2.853 1.00 0.00 C ATOM 144 CD1 LEU A 163 1.304 14.276 -3.483 1.00 0.00 C ATOM 145 CD2 LEU A 163 0.267 12.016 -3.786 1.00 0.00 C ATOM 0 H LEU A 163 4.520 11.344 -1.589 1.00 0.00 H new ATOM 0 HA LEU A 163 3.467 13.976 -1.848 1.00 0.00 H new ATOM 0 HB2 LEU A 163 2.994 12.147 -3.406 1.00 0.00 H new ATOM 0 HB3 LEU A 163 2.202 11.239 -2.134 1.00 0.00 H new ATOM 0 HG LEU A 163 0.497 13.053 -1.937 1.00 0.00 H new ATOM 0 HD11 LEU A 163 0.345 14.732 -3.729 1.00 0.00 H new ATOM 0 HD12 LEU A 163 1.839 14.914 -2.780 1.00 0.00 H new ATOM 0 HD13 LEU A 163 1.895 14.161 -4.391 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -0.678 12.501 -4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 163 0.834 11.843 -4.701 1.00 0.00 H new ATOM 0 HD23 LEU A 163 0.069 11.063 -3.296 1.00 0.00 H new ATOM 157 N PHE A 164 2.538 12.082 0.663 1.00 0.00 N ATOM 158 CA PHE A 164 1.869 12.056 1.960 1.00 0.00 C ATOM 159 C PHE A 164 0.347 12.028 1.828 1.00 0.00 C ATOM 160 O PHE A 164 -0.362 12.008 2.834 1.00 0.00 O ATOM 161 CB PHE A 164 2.298 13.264 2.796 1.00 0.00 C ATOM 162 CG PHE A 164 1.848 13.190 4.229 1.00 0.00 C ATOM 163 CD1 PHE A 164 2.215 12.119 5.028 1.00 0.00 C ATOM 164 CD2 PHE A 164 1.060 14.189 4.775 1.00 0.00 C ATOM 165 CE1 PHE A 164 1.804 12.047 6.346 1.00 0.00 C ATOM 166 CE2 PHE A 164 0.645 14.123 6.092 1.00 0.00 C ATOM 167 CZ PHE A 164 1.018 13.050 6.879 1.00 0.00 C ATOM 0 H PHE A 164 3.069 11.237 0.450 1.00 0.00 H new ATOM 0 HA PHE A 164 2.169 11.135 2.460 1.00 0.00 H new ATOM 0 HB2 PHE A 164 3.384 13.348 2.768 1.00 0.00 H new ATOM 0 HB3 PHE A 164 1.896 14.171 2.343 1.00 0.00 H new ATOM 0 HD1 PHE A 164 2.829 11.332 4.616 1.00 0.00 H new ATOM 0 HD2 PHE A 164 0.766 15.030 4.165 1.00 0.00 H new ATOM 0 HE1 PHE A 164 2.097 11.207 6.958 1.00 0.00 H new ATOM 0 HE2 PHE A 164 0.030 14.909 6.505 1.00 0.00 H new ATOM 0 HZ PHE A 164 0.696 12.996 7.908 1.00 0.00 H new ATOM 177 N LEU A 165 -0.160 12.009 0.598 1.00 0.00 N ATOM 178 CA LEU A 165 -1.601 11.963 0.387 1.00 0.00 C ATOM 179 C LEU A 165 -2.153 10.640 0.886 1.00 0.00 C ATOM 180 O LEU A 165 -2.930 10.592 1.841 1.00 0.00 O ATOM 181 CB LEU A 165 -1.942 12.133 -1.093 1.00 0.00 C ATOM 182 CG LEU A 165 -2.456 13.520 -1.482 1.00 0.00 C ATOM 183 CD1 LEU A 165 -1.368 14.566 -1.298 1.00 0.00 C ATOM 184 CD2 LEU A 165 -2.958 13.519 -2.919 1.00 0.00 C ATOM 0 H LEU A 165 0.398 12.025 -0.256 1.00 0.00 H new ATOM 0 HA LEU A 165 -2.054 12.783 0.944 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -1.052 11.913 -1.683 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -2.695 11.393 -1.364 1.00 0.00 H new ATOM 0 HG LEU A 165 -3.289 13.773 -0.826 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -1.754 15.546 -1.580 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -1.055 14.586 -0.254 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -0.514 14.317 -1.928 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -3.320 14.514 -3.179 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -2.144 13.243 -3.589 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -3.771 12.800 -3.020 1.00 0.00 H new ATOM 196 N LEU A 166 -1.735 9.566 0.232 1.00 0.00 N ATOM 197 CA LEU A 166 -2.163 8.236 0.592 1.00 0.00 C ATOM 198 C LEU A 166 -1.249 7.215 -0.071 1.00 0.00 C ATOM 199 O LEU A 166 -1.704 6.392 -0.863 1.00 0.00 O ATOM 200 CB LEU A 166 -3.620 8.024 0.168 1.00 0.00 C ATOM 201 CG LEU A 166 -4.566 7.620 1.300 1.00 0.00 C ATOM 202 CD1 LEU A 166 -5.966 7.363 0.764 1.00 0.00 C ATOM 203 CD2 LEU A 166 -4.033 6.390 2.020 1.00 0.00 C ATOM 0 H LEU A 166 -1.092 9.599 -0.559 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.102 8.109 1.673 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -3.990 8.944 -0.284 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -3.651 7.255 -0.604 1.00 0.00 H new ATOM 0 HG LEU A 166 -4.622 8.442 2.014 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -6.623 7.077 1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -6.347 8.269 0.293 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -5.932 6.559 0.029 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -4.716 6.114 2.823 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -3.949 5.563 1.315 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -3.051 6.611 2.439 1.00 0.00 H new ATOM 215 N PRO A 167 0.068 7.278 0.219 1.00 0.00 N ATOM 216 CA PRO A 167 1.049 6.383 -0.361 1.00 0.00 C ATOM 217 C PRO A 167 1.410 5.218 0.550 1.00 0.00 C ATOM 218 O PRO A 167 2.454 5.221 1.203 1.00 0.00 O ATOM 219 CB PRO A 167 2.245 7.287 -0.534 1.00 0.00 C ATOM 220 CG PRO A 167 2.162 8.257 0.610 1.00 0.00 C ATOM 221 CD PRO A 167 0.727 8.249 1.106 1.00 0.00 C ATOM 0 HA PRO A 167 0.684 5.916 -1.276 1.00 0.00 H new ATOM 0 HB2 PRO A 167 3.176 6.721 -0.506 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.215 7.803 -1.493 1.00 0.00 H new ATOM 0 HG2 PRO A 167 2.846 7.969 1.408 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.451 9.257 0.287 1.00 0.00 H new ATOM 0 HD2 PRO A 167 0.664 7.946 2.151 1.00 0.00 H new ATOM 0 HD3 PRO A 167 0.270 9.236 1.032 1.00 0.00 H new ATOM 229 N PRO A 168 0.548 4.206 0.591 1.00 0.00 N ATOM 230 CA PRO A 168 0.742 2.992 1.406 1.00 0.00 C ATOM 231 C PRO A 168 1.953 2.159 0.970 1.00 0.00 C ATOM 232 O PRO A 168 1.860 0.937 0.861 1.00 0.00 O ATOM 233 CB PRO A 168 -0.542 2.204 1.129 1.00 0.00 C ATOM 234 CG PRO A 168 -0.959 2.692 -0.214 1.00 0.00 C ATOM 235 CD PRO A 168 -0.706 4.154 -0.166 1.00 0.00 C ATOM 0 HA PRO A 168 0.927 3.233 2.453 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.362 1.129 1.129 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.305 2.399 1.883 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.384 2.214 -1.007 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.010 2.476 -0.407 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.603 4.586 -1.161 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.510 4.694 0.334 1.00 0.00 H new ATOM 243 N ILE A 169 3.085 2.810 0.721 1.00 0.00 N ATOM 244 CA ILE A 169 4.285 2.101 0.302 1.00 0.00 C ATOM 245 C ILE A 169 4.950 1.416 1.494 1.00 0.00 C ATOM 246 O ILE A 169 5.325 0.250 1.418 1.00 0.00 O ATOM 247 CB ILE A 169 5.283 3.050 -0.414 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.937 2.337 -1.598 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.348 3.580 0.542 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.433 3.282 -2.672 1.00 0.00 C ATOM 0 H ILE A 169 3.195 3.821 0.802 1.00 0.00 H new ATOM 0 HA ILE A 169 3.986 1.335 -0.413 1.00 0.00 H new ATOM 0 HB ILE A 169 4.717 3.906 -0.781 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.774 1.740 -1.235 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.219 1.645 -2.037 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.026 4.240 0.001 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.869 4.134 1.349 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.910 2.745 0.959 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.885 2.708 -3.481 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.596 3.861 -3.062 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.175 3.958 -2.247 1.00 0.00 H new ATOM 262 N ILE A 170 5.079 2.156 2.590 1.00 0.00 N ATOM 263 CA ILE A 170 5.683 1.651 3.818 1.00 0.00 C ATOM 264 C ILE A 170 4.702 0.767 4.578 1.00 0.00 C ATOM 265 O ILE A 170 5.079 -0.267 5.131 1.00 0.00 O ATOM 266 CB ILE A 170 6.132 2.803 4.737 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.969 3.817 3.954 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.916 2.260 5.923 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.233 5.105 3.651 1.00 0.00 C ATOM 0 H ILE A 170 4.767 3.125 2.652 1.00 0.00 H new ATOM 0 HA ILE A 170 6.556 1.066 3.529 1.00 0.00 H new ATOM 0 HB ILE A 170 5.245 3.312 5.115 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.870 4.048 4.522 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.291 3.363 3.017 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.226 3.086 6.563 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.287 1.576 6.493 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.797 1.728 5.564 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.887 5.776 3.094 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.347 4.886 3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.934 5.582 4.585 1.00 0.00 H new ATOM 281 N LEU A 171 3.436 1.176 4.589 1.00 0.00 N ATOM 282 CA LEU A 171 2.396 0.415 5.265 1.00 0.00 C ATOM 283 C LEU A 171 2.243 -0.937 4.587 1.00 0.00 C ATOM 284 O LEU A 171 2.419 -1.986 5.203 1.00 0.00 O ATOM 285 CB LEU A 171 1.060 1.171 5.222 1.00 0.00 C ATOM 286 CG LEU A 171 1.039 2.548 5.902 1.00 0.00 C ATOM 287 CD1 LEU A 171 2.124 2.656 6.964 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.186 3.660 4.873 1.00 0.00 C ATOM 0 H LEU A 171 3.108 2.030 4.137 1.00 0.00 H new ATOM 0 HA LEU A 171 2.680 0.275 6.308 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.772 1.300 4.179 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.298 0.547 5.688 1.00 0.00 H new ATOM 0 HG LEU A 171 0.074 2.659 6.396 1.00 0.00 H new ATOM 0 HD11 LEU A 171 2.083 3.642 7.427 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.966 1.891 7.724 1.00 0.00 H new ATOM 0 HD13 LEU A 171 3.101 2.512 6.502 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.168 4.626 5.377 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.132 3.544 4.344 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.363 3.607 4.160 1.00 0.00 H new ATOM 300 N ASP A 172 1.940 -0.891 3.299 1.00 0.00 N ATOM 301 CA ASP A 172 1.787 -2.097 2.500 1.00 0.00 C ATOM 302 C ASP A 172 3.148 -2.733 2.213 1.00 0.00 C ATOM 303 O ASP A 172 3.222 -3.805 1.612 1.00 0.00 O ATOM 304 CB ASP A 172 1.066 -1.779 1.188 1.00 0.00 C ATOM 305 CG ASP A 172 0.033 -2.831 0.830 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.532 -3.448 1.757 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.209 -3.037 -0.378 1.00 0.00 O ATOM 0 H ASP A 172 1.794 -0.024 2.781 1.00 0.00 H new ATOM 0 HA ASP A 172 1.187 -2.808 3.068 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.579 -0.807 1.270 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.797 -1.702 0.383 1.00 0.00 H new ATOM 312 N ALA A 173 4.226 -2.077 2.655 1.00 0.00 N ATOM 313 CA ALA A 173 5.567 -2.603 2.446 1.00 0.00 C ATOM 314 C ALA A 173 5.795 -3.795 3.363 1.00 0.00 C ATOM 315 O ALA A 173 5.796 -4.947 2.928 1.00 0.00 O ATOM 316 CB ALA A 173 6.619 -1.538 2.713 1.00 0.00 C ATOM 0 H ALA A 173 4.191 -1.189 3.155 1.00 0.00 H new ATOM 0 HA ALA A 173 5.657 -2.917 1.406 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.611 -1.958 2.549 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.465 -0.697 2.037 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.536 -1.195 3.744 1.00 0.00 H new ATOM 322 N GLY A 174 5.961 -3.496 4.645 1.00 0.00 N ATOM 323 CA GLY A 174 6.157 -4.529 5.640 1.00 0.00 C ATOM 324 C GLY A 174 5.076 -4.491 6.707 1.00 0.00 C ATOM 325 O GLY A 174 4.996 -5.386 7.548 1.00 0.00 O ATOM 0 H GLY A 174 5.963 -2.545 5.015 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.157 -5.506 5.156 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.134 -4.405 6.107 1.00 0.00 H new ATOM 329 N TYR A 175 4.245 -3.446 6.671 1.00 0.00 N ATOM 330 CA TYR A 175 3.157 -3.269 7.632 1.00 0.00 C ATOM 331 C TYR A 175 3.688 -2.942 9.027 1.00 0.00 C ATOM 332 O TYR A 175 3.199 -2.023 9.682 1.00 0.00 O ATOM 333 CB TYR A 175 2.269 -4.516 7.688 1.00 0.00 C ATOM 334 CG TYR A 175 1.115 -4.387 8.658 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.318 -3.251 8.671 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.828 -5.401 9.563 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.735 -3.128 9.558 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.222 -5.285 10.454 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.000 -4.147 10.447 1.00 0.00 C ATOM 340 OH TYR A 175 -2.047 -4.027 11.333 1.00 0.00 O ATOM 0 H TYR A 175 4.308 -2.702 5.976 1.00 0.00 H new ATOM 0 HA TYR A 175 2.558 -2.425 7.290 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.876 -4.718 6.692 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.878 -5.375 7.971 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.524 -2.450 7.977 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.435 -6.294 9.570 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.347 -2.238 9.554 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.432 -6.082 11.152 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.099 -4.832 11.889 1.00 0.00 H new ATOM 350 N PHE A 176 4.686 -3.694 9.479 1.00 0.00 N ATOM 351 CA PHE A 176 5.274 -3.472 10.794 1.00 0.00 C ATOM 352 C PHE A 176 6.502 -2.568 10.701 1.00 0.00 C ATOM 353 O PHE A 176 7.302 -2.495 11.633 1.00 0.00 O ATOM 354 CB PHE A 176 5.656 -4.808 11.431 1.00 0.00 C ATOM 355 CG PHE A 176 4.541 -5.440 12.214 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.783 -4.688 13.097 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.250 -6.786 12.065 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.757 -5.267 13.818 1.00 0.00 C ATOM 359 CE2 PHE A 176 3.224 -7.372 12.784 1.00 0.00 C ATOM 360 CZ PHE A 176 2.476 -6.611 13.661 1.00 0.00 C ATOM 0 H PHE A 176 5.104 -4.462 8.954 1.00 0.00 H new ATOM 0 HA PHE A 176 4.531 -2.976 11.418 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.975 -5.496 10.648 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.511 -4.656 12.090 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.997 -3.637 13.223 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.831 -7.385 11.379 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.175 -4.670 14.504 1.00 0.00 H new ATOM 0 HE2 PHE A 176 3.008 -8.423 12.660 1.00 0.00 H new ATOM 0 HZ PHE A 176 1.673 -7.065 14.223 1.00 0.00 H new ATOM 370 N LEU A 177 6.642 -1.877 9.572 1.00 0.00 N ATOM 371 CA LEU A 177 7.767 -0.973 9.358 1.00 0.00 C ATOM 372 C LEU A 177 7.538 0.362 10.068 1.00 0.00 C ATOM 373 O LEU A 177 8.441 0.889 10.718 1.00 0.00 O ATOM 374 CB LEU A 177 7.983 -0.738 7.861 1.00 0.00 C ATOM 375 CG LEU A 177 8.955 -1.709 7.189 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.110 -1.372 5.713 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.305 -1.678 7.890 1.00 0.00 C ATOM 0 H LEU A 177 5.988 -1.927 8.790 1.00 0.00 H new ATOM 0 HA LEU A 177 8.659 -1.438 9.778 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.020 -0.803 7.355 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.350 0.278 7.717 1.00 0.00 H new ATOM 0 HG LEU A 177 8.548 -2.717 7.269 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.805 -2.073 5.251 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.141 -1.444 5.220 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.495 -0.358 5.610 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.985 -2.374 7.400 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.718 -0.671 7.839 1.00 0.00 H new ATOM 0 HD23 LEU A 177 10.180 -1.967 8.934 1.00 0.00 H new ATOM 389 N PRO A 178 6.322 0.931 9.950 1.00 0.00 N ATOM 390 CA PRO A 178 5.978 2.211 10.585 1.00 0.00 C ATOM 391 C PRO A 178 6.217 2.195 12.094 1.00 0.00 C ATOM 392 O PRO A 178 7.035 1.422 12.594 1.00 0.00 O ATOM 393 CB PRO A 178 4.485 2.372 10.281 1.00 0.00 C ATOM 394 CG PRO A 178 4.247 1.537 9.073 1.00 0.00 C ATOM 395 CD PRO A 178 5.187 0.375 9.190 1.00 0.00 C ATOM 0 HA PRO A 178 6.593 3.029 10.209 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.873 2.038 11.119 1.00 0.00 H new ATOM 0 HB3 PRO A 178 4.230 3.416 10.096 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.211 1.200 9.028 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.437 2.104 8.162 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.726 -0.464 9.712 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.499 0.010 8.211 1.00 0.00 H new ATOM 403 N LEU A 179 5.499 3.057 12.815 1.00 0.00 N ATOM 404 CA LEU A 179 5.627 3.153 14.268 1.00 0.00 C ATOM 405 C LEU A 179 6.840 3.997 14.644 1.00 0.00 C ATOM 406 O LEU A 179 7.861 3.476 15.090 1.00 0.00 O ATOM 407 CB LEU A 179 5.727 1.762 14.909 1.00 0.00 C ATOM 408 CG LEU A 179 4.796 1.533 16.102 1.00 0.00 C ATOM 409 CD1 LEU A 179 4.203 0.133 16.054 1.00 0.00 C ATOM 410 CD2 LEU A 179 5.541 1.754 17.409 1.00 0.00 C ATOM 0 H LEU A 179 4.819 3.702 12.412 1.00 0.00 H new ATOM 0 HA LEU A 179 4.729 3.639 14.651 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.511 1.011 14.149 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.755 1.600 15.233 1.00 0.00 H new ATOM 0 HG LEU A 179 3.980 2.253 16.046 1.00 0.00 H new ATOM 0 HD11 LEU A 179 3.544 -0.012 16.910 1.00 0.00 H new ATOM 0 HD12 LEU A 179 3.634 0.010 15.132 1.00 0.00 H new ATOM 0 HD13 LEU A 179 5.006 -0.604 16.085 1.00 0.00 H new ATOM 0 HD21 LEU A 179 4.864 1.587 18.247 1.00 0.00 H new ATOM 0 HD22 LEU A 179 6.377 1.057 17.474 1.00 0.00 H new ATOM 0 HD23 LEU A 179 5.917 2.776 17.445 1.00 0.00 H new ATOM 422 N ARG A 180 6.715 5.306 14.458 1.00 0.00 N ATOM 423 CA ARG A 180 7.797 6.232 14.774 1.00 0.00 C ATOM 424 C ARG A 180 8.989 6.009 13.849 1.00 0.00 C ATOM 425 O ARG A 180 10.130 5.892 14.302 1.00 0.00 O ATOM 426 CB ARG A 180 8.225 6.063 16.234 1.00 0.00 C ATOM 427 CG ARG A 180 7.061 6.079 17.213 1.00 0.00 C ATOM 428 CD ARG A 180 7.318 5.168 18.402 1.00 0.00 C ATOM 429 NE ARG A 180 7.728 3.829 17.987 1.00 0.00 N ATOM 430 CZ ARG A 180 8.368 2.970 18.778 1.00 0.00 C ATOM 431 NH1 ARG A 180 8.666 3.303 20.028 1.00 0.00 N ATOM 432 NH2 ARG A 180 8.708 1.774 18.319 1.00 0.00 N ATOM 0 H ARG A 180 5.874 5.751 14.090 1.00 0.00 H new ATOM 0 HA ARG A 180 7.433 7.248 14.625 1.00 0.00 H new ATOM 0 HB2 ARG A 180 8.765 5.122 16.339 1.00 0.00 H new ATOM 0 HB3 ARG A 180 8.920 6.861 16.495 1.00 0.00 H new ATOM 0 HG2 ARG A 180 6.894 7.097 17.564 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.151 5.764 16.702 1.00 0.00 H new ATOM 0 HD2 ARG A 180 8.092 5.605 19.033 1.00 0.00 H new ATOM 0 HD3 ARG A 180 6.414 5.099 19.008 1.00 0.00 H new ATOM 0 HE ARG A 180 7.511 3.534 17.035 1.00 0.00 H new ATOM 0 HH11 ARG A 180 8.405 4.221 20.387 1.00 0.00 H new ATOM 0 HH12 ARG A 180 9.156 2.641 20.629 1.00 0.00 H new ATOM 0 HH21 ARG A 180 8.479 1.512 17.360 1.00 0.00 H new ATOM 0 HH22 ARG A 180 9.198 1.116 18.925 1.00 0.00 H new HETATM 446 N HSL A 181 8.688 5.953 12.501 1.00 0.00 N HETATM 447 CA HSL A 181 9.702 5.748 11.488 1.00 0.00 C HETATM 448 C HSL A 181 9.798 6.924 10.525 1.00 0.00 C HETATM 449 O HSL A 181 9.730 8.100 10.797 1.00 0.00 O HETATM 450 CB HSL A 181 9.427 4.571 10.567 1.00 0.00 C HETATM 451 CG HSL A 181 10.017 5.049 9.249 1.00 0.00 C HETATM 452 OD HSL A 181 9.976 6.453 9.280 1.00 0.00 O HETATM 0 HG3 HSL A 181 11.040 4.693 9.130 1.00 0.00 H new HETATM 0 HG2 HSL A 181 9.445 4.663 8.405 1.00 0.00 H new HETATM 0 HB3 HSL A 181 9.906 3.658 10.920 1.00 0.00 H new HETATM 0 HB2 HSL A 181 8.361 4.360 10.483 1.00 0.00 H new HETATM 0 HA HSL A 181 10.603 5.595 12.081 1.00 0.00 H new TER 459 HSL A 181