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 X(o=0,f=0) 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 3.919 -1.069 -12.548 1.00 0.00 N ATOM 2 CA PHE A 155 3.473 -0.120 -13.605 1.00 0.00 C ATOM 3 C PHE A 155 2.353 0.780 -13.098 1.00 0.00 C ATOM 4 O PHE A 155 2.547 1.978 -12.898 1.00 0.00 O ATOM 5 CB PHE A 155 2.996 -0.916 -14.829 1.00 0.00 C ATOM 6 CG PHE A 155 3.427 -2.356 -14.837 1.00 0.00 C ATOM 7 CD1 PHE A 155 4.628 -2.730 -15.417 1.00 0.00 C ATOM 8 CD2 PHE A 155 2.631 -3.334 -14.263 1.00 0.00 C ATOM 9 CE1 PHE A 155 5.028 -4.053 -15.425 1.00 0.00 C ATOM 10 CE2 PHE A 155 3.024 -4.659 -14.268 1.00 0.00 C ATOM 11 CZ PHE A 155 4.225 -5.018 -14.850 1.00 0.00 C ATOM 0 HA PHE A 155 4.313 0.516 -13.882 1.00 0.00 H new ATOM 0 HB2 PHE A 155 1.908 -0.874 -14.873 1.00 0.00 H new ATOM 0 HB3 PHE A 155 3.370 -0.432 -15.731 1.00 0.00 H new ATOM 0 HD1 PHE A 155 5.259 -1.979 -15.868 1.00 0.00 H new ATOM 0 HD2 PHE A 155 1.692 -3.058 -13.806 1.00 0.00 H new ATOM 0 HE1 PHE A 155 5.967 -4.332 -15.880 1.00 0.00 H new ATOM 0 HE2 PHE A 155 2.394 -5.412 -13.818 1.00 0.00 H new ATOM 0 HZ PHE A 155 4.535 -6.052 -14.855 1.00 0.00 H new ATOM 23 N LEU A 156 1.177 0.193 -12.896 1.00 0.00 N ATOM 24 CA LEU A 156 0.023 0.934 -12.418 1.00 0.00 C ATOM 25 C LEU A 156 -1.076 -0.012 -11.944 1.00 0.00 C ATOM 26 O LEU A 156 -1.520 -0.886 -12.690 1.00 0.00 O ATOM 27 CB LEU A 156 -0.505 1.842 -13.527 1.00 0.00 C ATOM 28 CG LEU A 156 -1.094 1.111 -14.735 1.00 0.00 C ATOM 29 CD1 LEU A 156 -2.577 0.843 -14.525 1.00 0.00 C ATOM 30 CD2 LEU A 156 -0.870 1.917 -16.006 1.00 0.00 C ATOM 0 H LEU A 156 1.002 -0.799 -13.058 1.00 0.00 H new ATOM 0 HA LEU A 156 0.332 1.545 -11.570 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -1.270 2.495 -13.108 1.00 0.00 H new ATOM 0 HB3 LEU A 156 0.308 2.482 -13.870 1.00 0.00 H new ATOM 0 HG LEU A 156 -0.584 0.153 -14.841 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -2.979 0.322 -15.394 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -2.713 0.226 -13.637 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -3.103 1.789 -14.393 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -1.295 1.382 -16.855 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -1.353 2.889 -15.910 1.00 0.00 H new ATOM 0 HD23 LEU A 156 0.199 2.057 -16.164 1.00 0.00 H new ATOM 42 N GLN A 157 -1.511 0.166 -10.700 1.00 0.00 N ATOM 43 CA GLN A 157 -2.558 -0.674 -10.128 1.00 0.00 C ATOM 44 C GLN A 157 -3.033 -0.125 -8.787 1.00 0.00 C ATOM 45 O GLN A 157 -4.221 -0.174 -8.471 1.00 0.00 O ATOM 46 CB GLN A 157 -2.054 -2.109 -9.955 1.00 0.00 C ATOM 47 CG GLN A 157 -3.119 -3.071 -9.451 1.00 0.00 C ATOM 48 CD GLN A 157 -3.023 -4.439 -10.098 1.00 0.00 C ATOM 49 OE1 GLN A 157 -4.010 -4.970 -10.606 1.00 0.00 O ATOM 50 NE2 GLN A 157 -1.828 -5.018 -10.083 1.00 0.00 N ATOM 0 H GLN A 157 -1.155 0.884 -10.069 1.00 0.00 H new ATOM 0 HA GLN A 157 -3.402 -0.672 -10.817 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -1.673 -2.469 -10.911 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -1.216 -2.110 -9.258 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -3.025 -3.177 -8.370 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -4.105 -2.650 -9.646 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -1.036 -4.542 -9.651 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -1.702 -5.939 -10.504 1.00 0.00 H new ATOM 59 N SER A 158 -2.099 0.404 -8.004 1.00 0.00 N ATOM 60 CA SER A 158 -2.424 0.968 -6.703 1.00 0.00 C ATOM 61 C SER A 158 -3.127 2.309 -6.873 1.00 0.00 C ATOM 62 O SER A 158 -2.614 3.351 -6.467 1.00 0.00 O ATOM 63 CB SER A 158 -1.157 1.137 -5.862 1.00 0.00 C ATOM 64 OG SER A 158 -0.701 -0.113 -5.373 1.00 0.00 O ATOM 0 H SER A 158 -1.110 0.453 -8.250 1.00 0.00 H new ATOM 0 HA SER A 158 -3.095 0.283 -6.184 1.00 0.00 H new ATOM 0 HB2 SER A 158 -0.376 1.603 -6.464 1.00 0.00 H new ATOM 0 HB3 SER A 158 -1.358 1.807 -5.026 1.00 0.00 H new ATOM 0 HG SER A 158 0.111 0.021 -4.840 1.00 0.00 H new ATOM 70 N ASP A 159 -4.301 2.265 -7.493 1.00 0.00 N ATOM 71 CA ASP A 159 -5.098 3.463 -7.750 1.00 0.00 C ATOM 72 C ASP A 159 -4.510 4.253 -8.911 1.00 0.00 C ATOM 73 O ASP A 159 -5.147 4.415 -9.951 1.00 0.00 O ATOM 74 CB ASP A 159 -5.180 4.348 -6.498 1.00 0.00 C ATOM 75 CG ASP A 159 -6.596 4.472 -5.971 1.00 0.00 C ATOM 76 OD1 ASP A 159 -7.401 3.546 -6.205 1.00 0.00 O ATOM 77 OD2 ASP A 159 -6.901 5.496 -5.325 1.00 0.00 O ATOM 0 H ASP A 159 -4.727 1.402 -7.831 1.00 0.00 H new ATOM 0 HA ASP A 159 -6.107 3.146 -8.013 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -4.540 3.932 -5.720 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -4.794 5.340 -6.731 1.00 0.00 H new ATOM 82 N VAL A 160 -3.284 4.731 -8.725 1.00 0.00 N ATOM 83 CA VAL A 160 -2.580 5.499 -9.750 1.00 0.00 C ATOM 84 C VAL A 160 -3.230 6.865 -9.997 1.00 0.00 C ATOM 85 O VAL A 160 -2.544 7.885 -10.060 1.00 0.00 O ATOM 86 CB VAL A 160 -2.513 4.722 -11.078 1.00 0.00 C ATOM 87 CG1 VAL A 160 -1.734 5.503 -12.126 1.00 0.00 C ATOM 88 CG2 VAL A 160 -1.897 3.348 -10.860 1.00 0.00 C ATOM 0 H VAL A 160 -2.751 4.599 -7.865 1.00 0.00 H new ATOM 0 HA VAL A 160 -1.570 5.662 -9.373 1.00 0.00 H new ATOM 0 HB VAL A 160 -3.530 4.588 -11.447 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -1.701 4.933 -13.055 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -2.224 6.460 -12.305 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -0.718 5.676 -11.770 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -1.857 2.812 -11.809 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -0.888 3.460 -10.464 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -2.504 2.785 -10.151 1.00 0.00 H new ATOM 98 N PHE A 161 -4.552 6.875 -10.140 1.00 0.00 N ATOM 99 CA PHE A 161 -5.294 8.107 -10.383 1.00 0.00 C ATOM 100 C PHE A 161 -5.327 8.991 -9.142 1.00 0.00 C ATOM 101 O PHE A 161 -5.803 10.125 -9.191 1.00 0.00 O ATOM 102 CB PHE A 161 -6.720 7.796 -10.845 1.00 0.00 C ATOM 103 CG PHE A 161 -7.377 6.678 -10.086 1.00 0.00 C ATOM 104 CD1 PHE A 161 -7.658 6.811 -8.736 1.00 0.00 C ATOM 105 CD2 PHE A 161 -7.715 5.495 -10.725 1.00 0.00 C ATOM 106 CE1 PHE A 161 -8.264 5.784 -8.037 1.00 0.00 C ATOM 107 CE2 PHE A 161 -8.320 4.464 -10.030 1.00 0.00 C ATOM 108 CZ PHE A 161 -8.595 4.610 -8.685 1.00 0.00 C ATOM 0 H PHE A 161 -5.134 6.039 -10.091 1.00 0.00 H new ATOM 0 HA PHE A 161 -4.777 8.651 -11.173 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -7.328 8.695 -10.746 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -6.700 7.540 -11.904 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -7.401 7.727 -8.224 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -7.503 5.377 -11.778 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -8.479 5.899 -6.985 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -8.577 3.546 -10.538 1.00 0.00 H new ATOM 0 HZ PHE A 161 -9.069 3.807 -8.140 1.00 0.00 H new ATOM 118 N PHE A 162 -4.814 8.473 -8.031 1.00 0.00 N ATOM 119 CA PHE A 162 -4.785 9.228 -6.789 1.00 0.00 C ATOM 120 C PHE A 162 -3.852 8.593 -5.766 1.00 0.00 C ATOM 121 O PHE A 162 -3.908 8.922 -4.581 1.00 0.00 O ATOM 122 CB PHE A 162 -6.183 9.353 -6.197 1.00 0.00 C ATOM 123 CG PHE A 162 -6.949 10.540 -6.710 1.00 0.00 C ATOM 124 CD1 PHE A 162 -6.576 11.826 -6.350 1.00 0.00 C ATOM 125 CD2 PHE A 162 -8.037 10.374 -7.551 1.00 0.00 C ATOM 126 CE1 PHE A 162 -7.275 12.922 -6.818 1.00 0.00 C ATOM 127 CE2 PHE A 162 -8.740 11.466 -8.023 1.00 0.00 C ATOM 128 CZ PHE A 162 -8.358 12.742 -7.655 1.00 0.00 C ATOM 0 H PHE A 162 -4.415 7.537 -7.968 1.00 0.00 H new ATOM 0 HA PHE A 162 -4.407 10.222 -7.029 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -6.745 8.445 -6.418 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -6.104 9.423 -5.112 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -5.729 11.973 -5.696 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -8.340 9.379 -7.841 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -6.975 13.918 -6.529 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -9.586 11.322 -8.678 1.00 0.00 H new ATOM 0 HZ PHE A 162 -8.906 13.597 -8.022 1.00 0.00 H new ATOM 138 N LEU A 163 -2.955 7.721 -6.227 1.00 0.00 N ATOM 139 CA LEU A 163 -1.984 7.108 -5.333 1.00 0.00 C ATOM 140 C LEU A 163 -1.011 8.179 -4.858 1.00 0.00 C ATOM 141 O LEU A 163 -0.167 7.944 -3.993 1.00 0.00 O ATOM 142 CB LEU A 163 -1.221 5.989 -6.039 1.00 0.00 C ATOM 143 CG LEU A 163 -0.492 5.020 -5.109 1.00 0.00 C ATOM 144 CD1 LEU A 163 -1.461 4.415 -4.106 1.00 0.00 C ATOM 145 CD2 LEU A 163 0.200 3.929 -5.911 1.00 0.00 C ATOM 0 H LEU A 163 -2.884 7.429 -7.202 1.00 0.00 H new ATOM 0 HA LEU A 163 -2.508 6.672 -4.482 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -1.922 5.423 -6.653 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -0.493 6.436 -6.716 1.00 0.00 H new ATOM 0 HG LEU A 163 0.268 5.575 -4.560 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -0.925 3.727 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -1.910 5.209 -3.509 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -2.244 3.874 -4.637 1.00 0.00 H new ATOM 0 HD21 LEU A 163 0.714 3.249 -5.232 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -0.541 3.375 -6.487 1.00 0.00 H new ATOM 0 HD23 LEU A 163 0.924 4.380 -6.589 1.00 0.00 H new ATOM 157 N PHE A 164 -1.149 9.362 -5.452 1.00 0.00 N ATOM 158 CA PHE A 164 -0.307 10.503 -5.134 1.00 0.00 C ATOM 159 C PHE A 164 -0.705 11.127 -3.797 1.00 0.00 C ATOM 160 O PHE A 164 0.106 11.786 -3.146 1.00 0.00 O ATOM 161 CB PHE A 164 -0.447 11.543 -6.243 1.00 0.00 C ATOM 162 CG PHE A 164 0.387 12.774 -6.031 1.00 0.00 C ATOM 163 CD1 PHE A 164 -0.029 13.769 -5.161 1.00 0.00 C ATOM 164 CD2 PHE A 164 1.587 12.937 -6.705 1.00 0.00 C ATOM 165 CE1 PHE A 164 0.737 14.902 -4.965 1.00 0.00 C ATOM 166 CE2 PHE A 164 2.357 14.068 -6.513 1.00 0.00 C ATOM 167 CZ PHE A 164 1.931 15.052 -5.643 1.00 0.00 C ATOM 0 H PHE A 164 -1.850 9.552 -6.168 1.00 0.00 H new ATOM 0 HA PHE A 164 0.726 10.165 -5.056 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -0.169 11.087 -7.193 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -1.494 11.835 -6.324 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -0.963 13.658 -4.630 1.00 0.00 H new ATOM 0 HD2 PHE A 164 1.924 12.171 -7.388 1.00 0.00 H new ATOM 0 HE1 PHE A 164 0.403 15.669 -4.283 1.00 0.00 H new ATOM 0 HE2 PHE A 164 3.291 14.182 -7.043 1.00 0.00 H new ATOM 0 HZ PHE A 164 2.531 15.938 -5.493 1.00 0.00 H new ATOM 177 N LEU A 165 -1.955 10.916 -3.391 1.00 0.00 N ATOM 178 CA LEU A 165 -2.446 11.461 -2.130 1.00 0.00 C ATOM 179 C LEU A 165 -1.687 10.866 -0.951 1.00 0.00 C ATOM 180 O LEU A 165 -1.190 11.589 -0.088 1.00 0.00 O ATOM 181 CB LEU A 165 -3.941 11.182 -1.976 1.00 0.00 C ATOM 182 CG LEU A 165 -4.808 12.415 -1.725 1.00 0.00 C ATOM 183 CD1 LEU A 165 -4.810 13.321 -2.946 1.00 0.00 C ATOM 184 CD2 LEU A 165 -6.227 12.004 -1.361 1.00 0.00 C ATOM 0 H LEU A 165 -2.642 10.374 -3.915 1.00 0.00 H new ATOM 0 HA LEU A 165 -2.283 12.539 -2.142 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -4.297 10.684 -2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -4.081 10.484 -1.151 1.00 0.00 H new ATOM 0 HG LEU A 165 -4.386 12.969 -0.887 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -5.432 14.194 -2.750 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -3.791 13.643 -3.162 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -5.208 12.777 -3.802 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -6.830 12.895 -1.186 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -6.660 11.428 -2.179 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -6.209 11.395 -0.457 1.00 0.00 H new ATOM 196 N LEU A 166 -1.609 9.541 -0.921 1.00 0.00 N ATOM 197 CA LEU A 166 -0.919 8.840 0.151 1.00 0.00 C ATOM 198 C LEU A 166 -0.579 7.416 -0.280 1.00 0.00 C ATOM 199 O LEU A 166 -1.307 6.474 0.030 1.00 0.00 O ATOM 200 CB LEU A 166 -1.790 8.823 1.409 1.00 0.00 C ATOM 201 CG LEU A 166 -1.109 9.346 2.675 1.00 0.00 C ATOM 202 CD1 LEU A 166 0.100 8.491 3.022 1.00 0.00 C ATOM 203 CD2 LEU A 166 -0.702 10.801 2.499 1.00 0.00 C ATOM 0 H LEU A 166 -2.017 8.931 -1.629 1.00 0.00 H new ATOM 0 HA LEU A 166 0.011 9.364 0.374 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -2.683 9.419 1.222 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -2.122 7.800 1.589 1.00 0.00 H new ATOM 0 HG LEU A 166 -1.820 9.286 3.499 1.00 0.00 H new ATOM 0 HD11 LEU A 166 0.572 8.878 3.925 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.218 7.462 3.191 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.814 8.519 2.199 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -0.219 11.156 3.409 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -0.008 10.886 1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -1.587 11.405 2.298 1.00 0.00 H new ATOM 215 N PRO A 167 0.534 7.240 -1.013 1.00 0.00 N ATOM 216 CA PRO A 167 0.957 5.922 -1.492 1.00 0.00 C ATOM 217 C PRO A 167 1.271 4.959 -0.352 1.00 0.00 C ATOM 218 O PRO A 167 2.253 5.136 0.370 1.00 0.00 O ATOM 219 CB PRO A 167 2.221 6.210 -2.305 1.00 0.00 C ATOM 220 CG PRO A 167 2.693 7.542 -1.830 1.00 0.00 C ATOM 221 CD PRO A 167 1.459 8.303 -1.438 1.00 0.00 C ATOM 0 HA PRO A 167 0.169 5.438 -2.068 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.978 5.443 -2.142 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.007 6.226 -3.374 1.00 0.00 H new ATOM 0 HG2 PRO A 167 3.372 7.436 -0.984 1.00 0.00 H new ATOM 0 HG3 PRO A 167 3.241 8.064 -2.614 1.00 0.00 H new ATOM 0 HD2 PRO A 167 1.660 9.009 -0.632 1.00 0.00 H new ATOM 0 HD3 PRO A 167 1.057 8.877 -2.273 1.00 0.00 H new ATOM 229 N PRO A 168 0.436 3.922 -0.176 1.00 0.00 N ATOM 230 CA PRO A 168 0.619 2.920 0.879 1.00 0.00 C ATOM 231 C PRO A 168 1.656 1.856 0.516 1.00 0.00 C ATOM 232 O PRO A 168 1.464 0.676 0.795 1.00 0.00 O ATOM 233 CB PRO A 168 -0.766 2.287 0.972 1.00 0.00 C ATOM 234 CG PRO A 168 -1.288 2.359 -0.422 1.00 0.00 C ATOM 235 CD PRO A 168 -0.759 3.644 -0.995 1.00 0.00 C ATOM 0 HA PRO A 168 0.986 3.362 1.805 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.712 1.257 1.325 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.407 2.829 1.667 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.954 1.503 -1.009 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.378 2.346 -0.432 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.506 3.539 -2.050 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.492 4.448 -0.921 1.00 0.00 H new ATOM 243 N ILE A 169 2.751 2.276 -0.107 1.00 0.00 N ATOM 244 CA ILE A 169 3.805 1.350 -0.503 1.00 0.00 C ATOM 245 C ILE A 169 4.663 0.942 0.691 1.00 0.00 C ATOM 246 O ILE A 169 5.050 -0.216 0.827 1.00 0.00 O ATOM 247 CB ILE A 169 4.705 1.969 -1.594 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.372 0.869 -2.419 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.753 2.896 -0.987 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.336 0.017 -1.623 1.00 0.00 C ATOM 0 H ILE A 169 2.932 3.250 -0.348 1.00 0.00 H new ATOM 0 HA ILE A 169 3.317 0.462 -0.904 1.00 0.00 H new ATOM 0 HB ILE A 169 4.075 2.567 -2.252 1.00 0.00 H new ATOM 0 HG12 ILE A 169 4.601 0.228 -2.846 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.906 1.325 -3.253 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.371 3.316 -1.781 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.257 3.703 -0.448 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.382 2.332 -0.298 1.00 0.00 H new ATOM 0 HD11 ILE A 169 6.772 -0.743 -2.272 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.129 0.646 -1.218 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.803 -0.467 -0.805 1.00 0.00 H new ATOM 262 N ILE A 170 4.961 1.919 1.535 1.00 0.00 N ATOM 263 CA ILE A 170 5.789 1.708 2.721 1.00 0.00 C ATOM 264 C ILE A 170 5.037 0.957 3.815 1.00 0.00 C ATOM 265 O ILE A 170 5.501 -0.074 4.301 1.00 0.00 O ATOM 266 CB ILE A 170 6.293 3.047 3.294 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.857 3.929 2.179 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.342 2.802 4.369 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.969 5.102 1.827 1.00 0.00 C ATOM 0 H ILE A 170 4.638 2.880 1.420 1.00 0.00 H new ATOM 0 HA ILE A 170 6.638 1.105 2.399 1.00 0.00 H new ATOM 0 HB ILE A 170 5.451 3.569 3.748 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.835 4.303 2.482 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.011 3.320 1.288 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.688 3.757 4.764 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.906 2.213 5.175 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.184 2.261 3.939 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.432 5.683 1.029 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.998 4.736 1.492 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.836 5.734 2.705 1.00 0.00 H new ATOM 281 N LEU A 171 3.874 1.469 4.204 1.00 0.00 N ATOM 282 CA LEU A 171 3.084 0.822 5.244 1.00 0.00 C ATOM 283 C LEU A 171 2.660 -0.566 4.782 1.00 0.00 C ATOM 284 O LEU A 171 2.859 -1.556 5.481 1.00 0.00 O ATOM 285 CB LEU A 171 1.855 1.667 5.593 1.00 0.00 C ATOM 286 CG LEU A 171 0.958 2.034 4.408 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.141 0.998 4.231 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.360 3.419 4.602 1.00 0.00 C ATOM 0 H LEU A 171 3.462 2.319 3.820 1.00 0.00 H new ATOM 0 HA LEU A 171 3.696 0.726 6.141 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.258 1.125 6.326 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.191 2.587 6.073 1.00 0.00 H new ATOM 0 HG LEU A 171 1.568 2.046 3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.769 1.275 3.384 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.306 0.021 4.047 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.749 0.954 5.135 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.275 3.664 3.750 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.236 3.434 5.515 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.161 4.154 4.680 1.00 0.00 H new ATOM 300 N ASP A 172 2.099 -0.628 3.584 1.00 0.00 N ATOM 301 CA ASP A 172 1.668 -1.892 3.001 1.00 0.00 C ATOM 302 C ASP A 172 2.865 -2.711 2.513 1.00 0.00 C ATOM 303 O ASP A 172 2.693 -3.810 1.985 1.00 0.00 O ATOM 304 CB ASP A 172 0.697 -1.647 1.845 1.00 0.00 C ATOM 305 CG ASP A 172 -0.326 -2.757 1.708 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.544 -3.491 2.695 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.910 -2.893 0.612 1.00 0.00 O ATOM 0 H ASP A 172 1.930 0.186 2.993 1.00 0.00 H new ATOM 0 HA ASP A 172 1.157 -2.460 3.779 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.182 -0.699 2.000 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.258 -1.556 0.915 1.00 0.00 H new ATOM 312 N ALA A 173 4.080 -2.185 2.697 1.00 0.00 N ATOM 313 CA ALA A 173 5.279 -2.895 2.276 1.00 0.00 C ATOM 314 C ALA A 173 5.524 -4.069 3.213 1.00 0.00 C ATOM 315 O ALA A 173 5.339 -5.228 2.842 1.00 0.00 O ATOM 316 CB ALA A 173 6.486 -1.966 2.267 1.00 0.00 C ATOM 0 H ALA A 173 4.253 -1.278 3.131 1.00 0.00 H new ATOM 0 HA ALA A 173 5.132 -3.264 1.261 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.369 -2.520 1.949 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.306 -1.142 1.576 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.648 -1.570 3.269 1.00 0.00 H new ATOM 322 N GLY A 174 5.907 -3.748 4.443 1.00 0.00 N ATOM 323 CA GLY A 174 6.136 -4.767 5.444 1.00 0.00 C ATOM 324 C GLY A 174 5.063 -4.726 6.516 1.00 0.00 C ATOM 325 O GLY A 174 4.808 -5.719 7.198 1.00 0.00 O ATOM 0 H GLY A 174 6.063 -2.793 4.764 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.147 -5.750 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.116 -4.621 5.899 1.00 0.00 H new ATOM 329 N TYR A 175 4.428 -3.559 6.652 1.00 0.00 N ATOM 330 CA TYR A 175 3.363 -3.344 7.630 1.00 0.00 C ATOM 331 C TYR A 175 3.911 -3.203 9.049 1.00 0.00 C ATOM 332 O TYR A 175 3.269 -2.596 9.906 1.00 0.00 O ATOM 333 CB TYR A 175 2.332 -4.474 7.569 1.00 0.00 C ATOM 334 CG TYR A 175 1.045 -4.163 8.301 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.440 -2.918 8.182 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.436 -5.115 9.108 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.737 -2.632 8.848 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.741 -4.836 9.777 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.323 -3.594 9.643 1.00 0.00 C ATOM 340 OH TYR A 175 -2.495 -3.313 10.308 1.00 0.00 O ATOM 0 H TYR A 175 4.639 -2.737 6.086 1.00 0.00 H new ATOM 0 HA TYR A 175 2.873 -2.406 7.370 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.103 -4.689 6.525 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.771 -5.378 7.992 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.896 -2.162 7.560 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.889 -6.089 9.215 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.195 -1.659 8.746 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.202 -5.587 10.401 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.775 -4.098 10.823 1.00 0.00 H new ATOM 350 N PHE A 176 5.103 -3.735 9.290 1.00 0.00 N ATOM 351 CA PHE A 176 5.725 -3.628 10.601 1.00 0.00 C ATOM 352 C PHE A 176 6.676 -2.437 10.619 1.00 0.00 C ATOM 353 O PHE A 176 7.610 -2.380 11.418 1.00 0.00 O ATOM 354 CB PHE A 176 6.480 -4.915 10.944 1.00 0.00 C ATOM 355 CG PHE A 176 6.155 -5.451 12.309 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.305 -4.655 13.433 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.698 -6.749 12.467 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.005 -5.145 14.690 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.397 -7.245 13.721 1.00 0.00 C ATOM 360 CZ PHE A 176 5.550 -6.442 14.834 1.00 0.00 C ATOM 0 H PHE A 176 5.655 -4.242 8.598 1.00 0.00 H new ATOM 0 HA PHE A 176 4.948 -3.478 11.351 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.246 -5.675 10.198 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.552 -4.727 10.881 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.660 -3.641 13.326 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.575 -7.381 11.600 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.126 -4.515 15.559 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.043 -8.259 13.831 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.315 -6.827 15.815 1.00 0.00 H new ATOM 370 N LEU A 177 6.427 -1.488 9.715 1.00 0.00 N ATOM 371 CA LEU A 177 7.250 -0.298 9.601 1.00 0.00 C ATOM 372 C LEU A 177 6.800 0.777 10.590 1.00 0.00 C ATOM 373 O LEU A 177 7.621 1.356 11.300 1.00 0.00 O ATOM 374 CB LEU A 177 7.199 0.248 8.172 1.00 0.00 C ATOM 375 CG LEU A 177 7.780 -0.683 7.110 1.00 0.00 C ATOM 376 CD1 LEU A 177 7.016 -1.993 7.072 1.00 0.00 C ATOM 377 CD2 LEU A 177 7.774 -0.010 5.747 1.00 0.00 C ATOM 0 H LEU A 177 5.655 -1.528 9.050 1.00 0.00 H new ATOM 0 HA LEU A 177 8.277 -0.574 9.840 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.161 0.464 7.917 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.739 1.194 8.140 1.00 0.00 H new ATOM 0 HG LEU A 177 8.815 -0.903 7.374 1.00 0.00 H new ATOM 0 HD11 LEU A 177 7.445 -2.643 6.309 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.083 -2.482 8.044 1.00 0.00 H new ATOM 0 HD13 LEU A 177 5.970 -1.797 6.835 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.192 -0.689 5.004 1.00 0.00 H new ATOM 0 HD22 LEU A 177 6.751 0.244 5.471 1.00 0.00 H new ATOM 0 HD23 LEU A 177 8.375 0.898 5.787 1.00 0.00 H new ATOM 389 N PRO A 178 5.482 1.057 10.655 1.00 0.00 N ATOM 390 CA PRO A 178 4.932 2.065 11.567 1.00 0.00 C ATOM 391 C PRO A 178 5.508 1.957 12.975 1.00 0.00 C ATOM 392 O PRO A 178 5.971 2.945 13.544 1.00 0.00 O ATOM 393 CB PRO A 178 3.438 1.742 11.567 1.00 0.00 C ATOM 394 CG PRO A 178 3.183 1.193 10.211 1.00 0.00 C ATOM 395 CD PRO A 178 4.419 0.415 9.849 1.00 0.00 C ATOM 0 HA PRO A 178 5.168 3.081 11.251 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.187 1.019 12.343 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.838 2.632 11.755 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.301 0.552 10.207 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.999 1.992 9.493 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.313 -0.642 10.093 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.633 0.476 8.782 1.00 0.00 H new ATOM 403 N LEU A 179 5.472 0.751 13.534 1.00 0.00 N ATOM 404 CA LEU A 179 5.988 0.518 14.876 1.00 0.00 C ATOM 405 C LEU A 179 5.221 1.349 15.897 1.00 0.00 C ATOM 406 O LEU A 179 5.805 2.142 16.636 1.00 0.00 O ATOM 407 CB LEU A 179 7.480 0.851 14.941 1.00 0.00 C ATOM 408 CG LEU A 179 8.410 -0.228 14.382 1.00 0.00 C ATOM 409 CD1 LEU A 179 9.865 0.181 14.550 1.00 0.00 C ATOM 410 CD2 LEU A 179 8.147 -1.562 15.063 1.00 0.00 C ATOM 0 H LEU A 179 5.091 -0.078 13.078 1.00 0.00 H new ATOM 0 HA LEU A 179 5.854 -0.537 15.115 1.00 0.00 H new ATOM 0 HB2 LEU A 179 7.654 1.778 14.394 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.750 1.039 15.980 1.00 0.00 H new ATOM 0 HG LEU A 179 8.207 -0.340 13.317 1.00 0.00 H new ATOM 0 HD11 LEU A 179 10.511 -0.599 14.147 1.00 0.00 H new ATOM 0 HD12 LEU A 179 10.045 1.114 14.015 1.00 0.00 H new ATOM 0 HD13 LEU A 179 10.084 0.322 15.609 1.00 0.00 H new ATOM 0 HD21 LEU A 179 8.817 -2.318 14.653 1.00 0.00 H new ATOM 0 HD22 LEU A 179 8.322 -1.464 16.134 1.00 0.00 H new ATOM 0 HD23 LEU A 179 7.113 -1.861 14.890 1.00 0.00 H new ATOM 422 N ARG A 180 3.907 1.163 15.929 1.00 0.00 N ATOM 423 CA ARG A 180 3.053 1.897 16.855 1.00 0.00 C ATOM 424 C ARG A 180 3.086 3.392 16.550 1.00 0.00 C ATOM 425 O ARG A 180 3.131 4.220 17.461 1.00 0.00 O ATOM 426 CB ARG A 180 3.497 1.647 18.298 1.00 0.00 C ATOM 427 CG ARG A 180 3.636 0.174 18.644 1.00 0.00 C ATOM 428 CD ARG A 180 5.042 -0.333 18.369 1.00 0.00 C ATOM 429 NE ARG A 180 5.491 -1.283 19.384 1.00 0.00 N ATOM 430 CZ ARG A 180 5.134 -2.566 19.409 1.00 0.00 C ATOM 431 NH1 ARG A 180 4.324 -3.055 18.478 1.00 0.00 N ATOM 432 NH2 ARG A 180 5.589 -3.361 20.367 1.00 0.00 N ATOM 0 H ARG A 180 3.409 0.510 15.324 1.00 0.00 H new ATOM 0 HA ARG A 180 2.030 1.541 16.732 1.00 0.00 H new ATOM 0 HB2 ARG A 180 4.453 2.143 18.467 1.00 0.00 H new ATOM 0 HB3 ARG A 180 2.776 2.105 18.976 1.00 0.00 H new ATOM 0 HG2 ARG A 180 3.392 0.022 19.695 1.00 0.00 H new ATOM 0 HG3 ARG A 180 2.919 -0.406 18.063 1.00 0.00 H new ATOM 0 HD2 ARG A 180 5.070 -0.810 17.389 1.00 0.00 H new ATOM 0 HD3 ARG A 180 5.731 0.511 18.333 1.00 0.00 H new ATOM 0 HE ARG A 180 6.114 -0.944 20.117 1.00 0.00 H new ATOM 0 HH11 ARG A 180 3.972 -2.447 17.738 1.00 0.00 H new ATOM 0 HH12 ARG A 180 4.054 -4.038 18.502 1.00 0.00 H new ATOM 0 HH21 ARG A 180 6.212 -2.990 21.084 1.00 0.00 H new ATOM 0 HH22 ARG A 180 5.316 -4.344 20.387 1.00 0.00 H new HETATM 446 N HSL A 181 3.061 3.724 15.209 1.00 0.00 N HETATM 447 CA HSL A 181 3.087 5.098 14.751 1.00 0.00 C HETATM 448 C HSL A 181 1.835 5.468 13.968 1.00 0.00 C HETATM 449 O HSL A 181 0.697 5.140 14.208 1.00 0.00 O HETATM 450 CB HSL A 181 4.206 5.404 13.769 1.00 0.00 C HETATM 451 CG HSL A 181 3.572 6.466 12.886 1.00 0.00 C HETATM 452 OD HSL A 181 2.187 6.242 12.928 1.00 0.00 O HETATM 0 HG3 HSL A 181 3.815 7.466 13.246 1.00 0.00 H new HETATM 0 HG2 HSL A 181 3.946 6.396 11.865 1.00 0.00 H new HETATM 0 HB3 HSL A 181 5.100 5.772 14.272 1.00 0.00 H new HETATM 0 HB2 HSL A 181 4.501 4.523 13.199 1.00 0.00 H new HETATM 0 HA HSL A 181 3.202 5.654 15.682 1.00 0.00 H new TER 459 HSL A 181