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= -0.22 X(o=-0.22,f=-0.036) USER MOD Single : A 158 SER OG : rot 180:sc= -0.0402 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -0.907 7.121 0.495 1.00 0.00 N ATOM 2 CA PHE A 155 -1.172 8.471 1.056 1.00 0.00 C ATOM 3 C PHE A 155 -1.318 9.514 -0.046 1.00 0.00 C ATOM 4 O PHE A 155 -0.565 9.513 -1.021 1.00 0.00 O ATOM 5 CB PHE A 155 -0.018 8.849 1.986 1.00 0.00 C ATOM 6 CG PHE A 155 -0.278 8.529 3.430 1.00 0.00 C ATOM 7 CD1 PHE A 155 -1.467 8.905 4.035 1.00 0.00 C ATOM 8 CD2 PHE A 155 0.668 7.852 4.182 1.00 0.00 C ATOM 9 CE1 PHE A 155 -1.707 8.609 5.363 1.00 0.00 C ATOM 10 CE2 PHE A 155 0.434 7.554 5.511 1.00 0.00 C ATOM 11 CZ PHE A 155 -0.755 7.934 6.102 1.00 0.00 C ATOM 0 HA PHE A 155 -2.111 8.445 1.609 1.00 0.00 H new ATOM 0 HB2 PHE A 155 0.883 8.327 1.664 1.00 0.00 H new ATOM 0 HB3 PHE A 155 0.180 9.916 1.889 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -2.214 9.435 3.462 1.00 0.00 H new ATOM 0 HD2 PHE A 155 1.600 7.553 3.724 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -2.638 8.905 5.823 1.00 0.00 H new ATOM 0 HE2 PHE A 155 1.179 7.025 6.086 1.00 0.00 H new ATOM 0 HZ PHE A 155 -0.940 7.704 7.141 1.00 0.00 H new ATOM 23 N LEU A 156 -2.290 10.404 0.119 1.00 0.00 N ATOM 24 CA LEU A 156 -2.541 11.458 -0.853 1.00 0.00 C ATOM 25 C LEU A 156 -1.460 12.531 -0.778 1.00 0.00 C ATOM 26 O LEU A 156 -1.698 13.635 -0.283 1.00 0.00 O ATOM 27 CB LEU A 156 -3.916 12.083 -0.609 1.00 0.00 C ATOM 28 CG LEU A 156 -5.094 11.111 -0.691 1.00 0.00 C ATOM 29 CD1 LEU A 156 -6.412 11.852 -0.517 1.00 0.00 C ATOM 30 CD2 LEU A 156 -5.071 10.361 -2.015 1.00 0.00 C ATOM 0 H LEU A 156 -2.919 10.415 0.922 1.00 0.00 H new ATOM 0 HA LEU A 156 -2.521 11.017 -1.850 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -3.917 12.548 0.377 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -4.070 12.879 -1.337 1.00 0.00 H new ATOM 0 HG LEU A 156 -5.001 10.386 0.118 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -7.238 11.144 -0.578 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -6.427 12.344 0.456 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -6.516 12.600 -1.303 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -5.915 9.673 -2.058 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -5.140 11.073 -2.838 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -4.141 9.799 -2.099 1.00 0.00 H new ATOM 42 N GLN A 157 -0.274 12.200 -1.273 1.00 0.00 N ATOM 43 CA GLN A 157 0.849 13.132 -1.269 1.00 0.00 C ATOM 44 C GLN A 157 1.981 12.609 -2.145 1.00 0.00 C ATOM 45 O GLN A 157 3.159 12.814 -1.856 1.00 0.00 O ATOM 46 CB GLN A 157 1.352 13.361 0.157 1.00 0.00 C ATOM 47 CG GLN A 157 1.873 14.768 0.397 1.00 0.00 C ATOM 48 CD GLN A 157 1.738 15.201 1.844 1.00 0.00 C ATOM 49 OE1 GLN A 157 2.716 15.589 2.482 1.00 0.00 O ATOM 50 NE2 GLN A 157 0.519 15.139 2.367 1.00 0.00 N ATOM 0 H GLN A 157 -0.064 11.290 -1.684 1.00 0.00 H new ATOM 0 HA GLN A 157 0.504 14.083 -1.675 1.00 0.00 H new ATOM 0 HB2 GLN A 157 0.541 13.158 0.857 1.00 0.00 H new ATOM 0 HB3 GLN A 157 2.146 12.646 0.373 1.00 0.00 H new ATOM 0 HG2 GLN A 157 2.921 14.818 0.103 1.00 0.00 H new ATOM 0 HG3 GLN A 157 1.329 15.466 -0.240 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -0.263 14.811 1.800 1.00 0.00 H new ATOM 0 HE22 GLN A 157 0.365 15.420 3.335 1.00 0.00 H new ATOM 59 N SER A 158 1.599 11.937 -3.222 1.00 0.00 N ATOM 60 CA SER A 158 2.550 11.374 -4.169 1.00 0.00 C ATOM 61 C SER A 158 1.826 11.015 -5.458 1.00 0.00 C ATOM 62 O SER A 158 1.340 9.896 -5.619 1.00 0.00 O ATOM 63 CB SER A 158 3.227 10.135 -3.578 1.00 0.00 C ATOM 64 OG SER A 158 3.776 9.317 -4.597 1.00 0.00 O ATOM 0 H SER A 158 0.623 11.767 -3.463 1.00 0.00 H new ATOM 0 HA SER A 158 3.322 12.114 -4.382 1.00 0.00 H new ATOM 0 HB2 SER A 158 4.015 10.441 -2.890 1.00 0.00 H new ATOM 0 HB3 SER A 158 2.502 9.562 -2.999 1.00 0.00 H new ATOM 0 HG SER A 158 4.204 8.533 -4.193 1.00 0.00 H new ATOM 70 N ASP A 159 1.735 11.984 -6.363 1.00 0.00 N ATOM 71 CA ASP A 159 1.044 11.796 -7.634 1.00 0.00 C ATOM 72 C ASP A 159 -0.467 11.793 -7.418 1.00 0.00 C ATOM 73 O ASP A 159 -1.180 12.641 -7.955 1.00 0.00 O ATOM 74 CB ASP A 159 1.484 10.493 -8.315 1.00 0.00 C ATOM 75 CG ASP A 159 2.277 10.745 -9.581 1.00 0.00 C ATOM 76 OD1 ASP A 159 2.060 11.796 -10.219 1.00 0.00 O ATOM 77 OD2 ASP A 159 3.115 9.888 -9.937 1.00 0.00 O ATOM 0 H ASP A 159 2.134 12.914 -6.238 1.00 0.00 H new ATOM 0 HA ASP A 159 1.308 12.627 -8.288 1.00 0.00 H new ATOM 0 HB2 ASP A 159 2.088 9.909 -7.621 1.00 0.00 H new ATOM 0 HB3 ASP A 159 0.604 9.895 -8.553 1.00 0.00 H new ATOM 82 N VAL A 160 -0.945 10.841 -6.621 1.00 0.00 N ATOM 83 CA VAL A 160 -2.369 10.719 -6.315 1.00 0.00 C ATOM 84 C VAL A 160 -3.175 10.287 -7.541 1.00 0.00 C ATOM 85 O VAL A 160 -3.902 9.296 -7.498 1.00 0.00 O ATOM 86 CB VAL A 160 -2.943 12.038 -5.759 1.00 0.00 C ATOM 87 CG1 VAL A 160 -4.423 11.893 -5.439 1.00 0.00 C ATOM 88 CG2 VAL A 160 -2.168 12.477 -4.526 1.00 0.00 C ATOM 0 H VAL A 160 -0.361 10.136 -6.171 1.00 0.00 H new ATOM 0 HA VAL A 160 -2.457 9.947 -5.550 1.00 0.00 H new ATOM 0 HB VAL A 160 -2.837 12.806 -6.525 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -4.805 12.836 -5.048 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -4.967 11.629 -6.346 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -4.559 11.110 -4.693 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -2.586 13.409 -4.146 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -2.240 11.707 -3.758 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -1.121 12.629 -4.789 1.00 0.00 H new ATOM 98 N PHE A 161 -3.036 11.034 -8.634 1.00 0.00 N ATOM 99 CA PHE A 161 -3.746 10.727 -9.872 1.00 0.00 C ATOM 100 C PHE A 161 -3.179 9.479 -10.548 1.00 0.00 C ATOM 101 O PHE A 161 -3.585 9.128 -11.657 1.00 0.00 O ATOM 102 CB PHE A 161 -3.684 11.917 -10.831 1.00 0.00 C ATOM 103 CG PHE A 161 -5.018 12.279 -11.418 1.00 0.00 C ATOM 104 CD1 PHE A 161 -5.900 13.087 -10.718 1.00 0.00 C ATOM 105 CD2 PHE A 161 -5.390 11.810 -12.666 1.00 0.00 C ATOM 106 CE1 PHE A 161 -7.129 13.420 -11.255 1.00 0.00 C ATOM 107 CE2 PHE A 161 -6.617 12.140 -13.208 1.00 0.00 C ATOM 108 CZ PHE A 161 -7.488 12.946 -12.502 1.00 0.00 C ATOM 0 H PHE A 161 -2.437 11.858 -8.687 1.00 0.00 H new ATOM 0 HA PHE A 161 -4.787 10.528 -9.616 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -3.282 12.781 -10.301 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -2.990 11.687 -11.639 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -5.624 13.460 -9.743 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -4.713 11.179 -13.222 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -7.808 14.050 -10.700 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -6.895 11.768 -14.183 1.00 0.00 H new ATOM 0 HZ PHE A 161 -8.448 13.205 -12.924 1.00 0.00 H new ATOM 118 N PHE A 162 -2.245 8.809 -9.878 1.00 0.00 N ATOM 119 CA PHE A 162 -1.634 7.600 -10.418 1.00 0.00 C ATOM 120 C PHE A 162 -0.973 6.770 -9.317 1.00 0.00 C ATOM 121 O PHE A 162 -0.415 5.709 -9.588 1.00 0.00 O ATOM 122 CB PHE A 162 -0.600 7.928 -11.498 1.00 0.00 C ATOM 123 CG PHE A 162 -0.786 9.268 -12.156 1.00 0.00 C ATOM 124 CD1 PHE A 162 -0.418 10.433 -11.502 1.00 0.00 C ATOM 125 CD2 PHE A 162 -1.329 9.361 -13.428 1.00 0.00 C ATOM 126 CE1 PHE A 162 -0.587 11.667 -12.105 1.00 0.00 C ATOM 127 CE2 PHE A 162 -1.501 10.590 -14.035 1.00 0.00 C ATOM 128 CZ PHE A 162 -1.130 11.745 -13.373 1.00 0.00 C ATOM 0 H PHE A 162 -1.895 9.084 -8.960 1.00 0.00 H new ATOM 0 HA PHE A 162 -2.438 7.016 -10.867 1.00 0.00 H new ATOM 0 HB2 PHE A 162 0.395 7.891 -11.054 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -0.636 7.153 -12.264 1.00 0.00 H new ATOM 0 HD1 PHE A 162 0.006 10.377 -10.510 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -1.621 8.462 -13.951 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -0.295 12.568 -11.585 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -1.925 10.648 -15.026 1.00 0.00 H new ATOM 0 HZ PHE A 162 -1.264 12.707 -13.846 1.00 0.00 H new ATOM 138 N LEU A 163 -1.072 7.231 -8.070 1.00 0.00 N ATOM 139 CA LEU A 163 -0.516 6.496 -6.939 1.00 0.00 C ATOM 140 C LEU A 163 -1.320 5.225 -6.697 1.00 0.00 C ATOM 141 O LEU A 163 -1.009 4.431 -5.809 1.00 0.00 O ATOM 142 CB LEU A 163 -0.558 7.356 -5.686 1.00 0.00 C ATOM 143 CG LEU A 163 0.306 6.853 -4.525 1.00 0.00 C ATOM 144 CD1 LEU A 163 1.724 6.567 -4.999 1.00 0.00 C ATOM 145 CD2 LEU A 163 0.314 7.867 -3.389 1.00 0.00 C ATOM 0 H LEU A 163 -1.531 8.107 -7.820 1.00 0.00 H new ATOM 0 HA LEU A 163 0.518 6.237 -7.168 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -0.239 8.365 -5.946 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -1.591 7.426 -5.346 1.00 0.00 H new ATOM 0 HG LEU A 163 -0.124 5.923 -4.152 1.00 0.00 H new ATOM 0 HD11 LEU A 163 2.323 6.211 -4.161 1.00 0.00 H new ATOM 0 HD12 LEU A 163 1.700 5.805 -5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 163 2.165 7.480 -5.398 1.00 0.00 H new ATOM 0 HD21 LEU A 163 0.932 7.494 -2.573 1.00 0.00 H new ATOM 0 HD22 LEU A 163 0.720 8.813 -3.748 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -0.704 8.021 -3.032 1.00 0.00 H new ATOM 157 N PHE A 164 -2.370 5.060 -7.488 1.00 0.00 N ATOM 158 CA PHE A 164 -3.257 3.913 -7.377 1.00 0.00 C ATOM 159 C PHE A 164 -2.563 2.621 -7.810 1.00 0.00 C ATOM 160 O PHE A 164 -3.076 1.529 -7.568 1.00 0.00 O ATOM 161 CB PHE A 164 -4.490 4.150 -8.245 1.00 0.00 C ATOM 162 CG PHE A 164 -5.622 4.807 -7.507 1.00 0.00 C ATOM 163 CD1 PHE A 164 -6.055 4.307 -6.290 1.00 0.00 C ATOM 164 CD2 PHE A 164 -6.249 5.926 -8.031 1.00 0.00 C ATOM 165 CE1 PHE A 164 -7.094 4.912 -5.608 1.00 0.00 C ATOM 166 CE2 PHE A 164 -7.288 6.535 -7.355 1.00 0.00 C ATOM 167 CZ PHE A 164 -7.712 6.027 -6.141 1.00 0.00 C ATOM 0 H PHE A 164 -2.630 5.717 -8.224 1.00 0.00 H new ATOM 0 HA PHE A 164 -3.545 3.801 -6.332 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -4.212 4.771 -9.096 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -4.832 3.196 -8.645 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -5.576 3.435 -5.870 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -5.921 6.327 -8.979 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -7.422 4.514 -4.659 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -7.769 7.407 -7.774 1.00 0.00 H new ATOM 0 HZ PHE A 164 -8.525 6.501 -5.610 1.00 0.00 H new ATOM 177 N LEU A 165 -1.389 2.743 -8.424 1.00 0.00 N ATOM 178 CA LEU A 165 -0.637 1.566 -8.848 1.00 0.00 C ATOM 179 C LEU A 165 -0.197 0.769 -7.634 1.00 0.00 C ATOM 180 O LEU A 165 -0.089 -0.457 -7.680 1.00 0.00 O ATOM 181 CB LEU A 165 0.603 1.966 -9.646 1.00 0.00 C ATOM 182 CG LEU A 165 0.403 3.110 -10.645 1.00 0.00 C ATOM 183 CD1 LEU A 165 1.540 4.115 -10.544 1.00 0.00 C ATOM 184 CD2 LEU A 165 0.296 2.567 -12.063 1.00 0.00 C ATOM 0 H LEU A 165 -0.942 3.635 -8.637 1.00 0.00 H new ATOM 0 HA LEU A 165 -1.289 0.962 -9.480 1.00 0.00 H new ATOM 0 HB2 LEU A 165 1.388 2.251 -8.946 1.00 0.00 H new ATOM 0 HB3 LEU A 165 0.962 1.092 -10.189 1.00 0.00 H new ATOM 0 HG LEU A 165 -0.528 3.620 -10.399 1.00 0.00 H new ATOM 0 HD11 LEU A 165 1.379 4.920 -11.262 1.00 0.00 H new ATOM 0 HD12 LEU A 165 1.571 4.529 -9.536 1.00 0.00 H new ATOM 0 HD13 LEU A 165 2.485 3.618 -10.762 1.00 0.00 H new ATOM 0 HD21 LEU A 165 0.154 3.393 -12.759 1.00 0.00 H new ATOM 0 HD22 LEU A 165 1.210 2.031 -12.317 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -0.553 1.887 -12.129 1.00 0.00 H new ATOM 196 N LEU A 166 0.077 1.485 -6.552 1.00 0.00 N ATOM 197 CA LEU A 166 0.532 0.869 -5.321 1.00 0.00 C ATOM 198 C LEU A 166 0.308 1.807 -4.132 1.00 0.00 C ATOM 199 O LEU A 166 1.258 2.322 -3.541 1.00 0.00 O ATOM 200 CB LEU A 166 2.010 0.510 -5.462 1.00 0.00 C ATOM 201 CG LEU A 166 2.350 -0.950 -5.155 1.00 0.00 C ATOM 202 CD1 LEU A 166 1.846 -1.332 -3.772 1.00 0.00 C ATOM 203 CD2 LEU A 166 1.759 -1.867 -6.213 1.00 0.00 C ATOM 0 H LEU A 166 -0.010 2.500 -6.506 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.042 -0.039 -5.135 1.00 0.00 H new ATOM 0 HB2 LEU A 166 2.328 0.736 -6.480 1.00 0.00 H new ATOM 0 HB3 LEU A 166 2.590 1.150 -4.797 1.00 0.00 H new ATOM 0 HG LEU A 166 3.434 -1.064 -5.170 1.00 0.00 H new ATOM 0 HD11 LEU A 166 2.096 -2.373 -3.569 1.00 0.00 H new ATOM 0 HD12 LEU A 166 2.316 -0.693 -3.024 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.764 -1.203 -3.731 1.00 0.00 H new ATOM 0 HD21 LEU A 166 2.010 -2.902 -5.979 1.00 0.00 H new ATOM 0 HD22 LEU A 166 0.675 -1.752 -6.230 1.00 0.00 H new ATOM 0 HD23 LEU A 166 2.167 -1.606 -7.190 1.00 0.00 H new ATOM 215 N PRO A 167 -0.968 2.051 -3.781 1.00 0.00 N ATOM 216 CA PRO A 167 -1.338 2.942 -2.677 1.00 0.00 C ATOM 217 C PRO A 167 -0.646 2.623 -1.353 1.00 0.00 C ATOM 218 O PRO A 167 -0.304 3.538 -0.604 1.00 0.00 O ATOM 219 CB PRO A 167 -2.859 2.778 -2.539 1.00 0.00 C ATOM 220 CG PRO A 167 -3.257 1.669 -3.458 1.00 0.00 C ATOM 221 CD PRO A 167 -2.148 1.494 -4.457 1.00 0.00 C ATOM 0 HA PRO A 167 -1.024 3.961 -2.902 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -3.131 2.544 -1.510 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -3.373 3.702 -2.802 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -3.420 0.747 -2.899 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -4.194 1.906 -3.962 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -2.003 0.444 -4.712 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -2.361 2.022 -5.387 1.00 0.00 H new ATOM 229 N PRO A 168 -0.443 1.341 -1.019 1.00 0.00 N ATOM 230 CA PRO A 168 0.185 0.963 0.238 1.00 0.00 C ATOM 231 C PRO A 168 1.703 0.841 0.140 1.00 0.00 C ATOM 232 O PRO A 168 2.247 -0.259 0.060 1.00 0.00 O ATOM 233 CB PRO A 168 -0.460 -0.384 0.502 1.00 0.00 C ATOM 234 CG PRO A 168 -0.592 -0.994 -0.850 1.00 0.00 C ATOM 235 CD PRO A 168 -0.825 0.151 -1.806 1.00 0.00 C ATOM 0 HA PRO A 168 0.041 1.703 1.025 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.156 -0.999 1.159 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.430 -0.273 0.986 1.00 0.00 H new ATOM 0 HG2 PRO A 168 0.308 -1.548 -1.117 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.421 -1.701 -0.879 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.217 0.053 -2.706 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.865 0.200 -2.128 1.00 0.00 H new ATOM 243 N ILE A 169 2.377 1.986 0.153 1.00 0.00 N ATOM 244 CA ILE A 169 3.832 2.026 0.074 1.00 0.00 C ATOM 245 C ILE A 169 4.467 1.684 1.422 1.00 0.00 C ATOM 246 O ILE A 169 4.975 0.583 1.623 1.00 0.00 O ATOM 247 CB ILE A 169 4.322 3.420 -0.382 1.00 0.00 C ATOM 248 CG1 ILE A 169 3.972 3.649 -1.853 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.821 3.574 -0.157 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.717 2.737 -2.804 1.00 0.00 C ATOM 0 H ILE A 169 1.936 2.903 0.218 1.00 0.00 H new ATOM 0 HA ILE A 169 4.137 1.281 -0.661 1.00 0.00 H new ATOM 0 HB ILE A 169 3.814 4.174 0.220 1.00 0.00 H new ATOM 0 HG12 ILE A 169 2.900 3.504 -1.989 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.189 4.685 -2.112 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.139 4.563 -0.486 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.044 3.456 0.903 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.355 2.813 -0.727 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.418 2.957 -3.829 1.00 0.00 H new ATOM 0 HD12 ILE A 169 5.790 2.898 -2.697 1.00 0.00 H new ATOM 0 HD13 ILE A 169 4.481 1.698 -2.572 1.00 0.00 H new ATOM 262 N ILE A 170 4.439 2.653 2.330 1.00 0.00 N ATOM 263 CA ILE A 170 5.016 2.496 3.659 1.00 0.00 C ATOM 264 C ILE A 170 4.162 1.588 4.538 1.00 0.00 C ATOM 265 O ILE A 170 4.680 0.901 5.415 1.00 0.00 O ATOM 266 CB ILE A 170 5.180 3.862 4.354 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.010 4.806 3.480 1.00 0.00 C ATOM 268 CG2 ILE A 170 5.824 3.695 5.724 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.174 5.812 2.720 1.00 0.00 C ATOM 0 H ILE A 170 4.017 3.567 2.166 1.00 0.00 H new ATOM 0 HA ILE A 170 5.995 2.036 3.526 1.00 0.00 H new ATOM 0 HB ILE A 170 4.191 4.299 4.495 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.723 5.339 4.109 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.590 4.216 2.770 1.00 0.00 H new ATOM 0 HG21 ILE A 170 5.931 4.671 6.197 1.00 0.00 H new ATOM 0 HG22 ILE A 170 5.196 3.057 6.346 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.807 3.237 5.611 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.826 6.449 2.122 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.479 5.287 2.065 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.614 6.427 3.425 1.00 0.00 H new ATOM 281 N LEU A 171 2.857 1.576 4.296 1.00 0.00 N ATOM 282 CA LEU A 171 1.956 0.731 5.071 1.00 0.00 C ATOM 283 C LEU A 171 2.286 -0.731 4.809 1.00 0.00 C ATOM 284 O LEU A 171 2.736 -1.453 5.699 1.00 0.00 O ATOM 285 CB LEU A 171 0.501 1.017 4.699 1.00 0.00 C ATOM 286 CG LEU A 171 -0.532 0.110 5.372 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.718 0.501 6.829 1.00 0.00 C ATOM 288 CD2 LEU A 171 -1.857 0.171 4.628 1.00 0.00 C ATOM 0 H LEU A 171 2.401 2.136 3.576 1.00 0.00 H new ATOM 0 HA LEU A 171 2.087 0.949 6.131 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.274 2.052 4.954 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.394 0.924 3.618 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.165 -0.916 5.338 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.456 -0.155 7.290 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.232 0.406 7.355 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.063 1.533 6.887 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -2.580 -0.480 5.119 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -2.229 1.195 4.631 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.712 -0.159 3.599 1.00 0.00 H new ATOM 300 N ASP A 172 2.081 -1.145 3.567 1.00 0.00 N ATOM 301 CA ASP A 172 2.375 -2.507 3.147 1.00 0.00 C ATOM 302 C ASP A 172 3.877 -2.706 2.927 1.00 0.00 C ATOM 303 O ASP A 172 4.300 -3.749 2.431 1.00 0.00 O ATOM 304 CB ASP A 172 1.609 -2.849 1.868 1.00 0.00 C ATOM 305 CG ASP A 172 1.801 -4.293 1.450 1.00 0.00 C ATOM 306 OD1 ASP A 172 1.049 -5.161 1.942 1.00 0.00 O ATOM 307 OD2 ASP A 172 2.704 -4.558 0.628 1.00 0.00 O ATOM 0 H ASP A 172 1.709 -0.551 2.826 1.00 0.00 H new ATOM 0 HA ASP A 172 2.054 -3.178 3.944 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.547 -2.656 2.021 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.940 -2.193 1.063 1.00 0.00 H new ATOM 312 N ALA A 173 4.684 -1.711 3.305 1.00 0.00 N ATOM 313 CA ALA A 173 6.128 -1.813 3.148 1.00 0.00 C ATOM 314 C ALA A 173 6.665 -2.819 4.154 1.00 0.00 C ATOM 315 O ALA A 173 7.368 -3.767 3.802 1.00 0.00 O ATOM 316 CB ALA A 173 6.788 -0.457 3.352 1.00 0.00 C ATOM 0 H ALA A 173 4.361 -0.836 3.717 1.00 0.00 H new ATOM 0 HA ALA A 173 6.357 -2.148 2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.867 -0.555 3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.403 0.249 2.617 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.568 -0.092 4.355 1.00 0.00 H new ATOM 322 N GLY A 174 6.281 -2.616 5.406 1.00 0.00 N ATOM 323 CA GLY A 174 6.672 -3.510 6.478 1.00 0.00 C ATOM 324 C GLY A 174 5.446 -4.085 7.163 1.00 0.00 C ATOM 325 O GLY A 174 5.474 -5.196 7.692 1.00 0.00 O ATOM 0 H GLY A 174 5.696 -1.835 5.702 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.286 -4.318 6.080 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.283 -2.973 7.203 1.00 0.00 H new ATOM 329 N TYR A 175 4.358 -3.313 7.128 1.00 0.00 N ATOM 330 CA TYR A 175 3.081 -3.699 7.715 1.00 0.00 C ATOM 331 C TYR A 175 3.069 -3.529 9.237 1.00 0.00 C ATOM 332 O TYR A 175 2.007 -3.346 9.834 1.00 0.00 O ATOM 333 CB TYR A 175 2.719 -5.140 7.340 1.00 0.00 C ATOM 334 CG TYR A 175 1.422 -5.255 6.570 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.304 -4.519 6.941 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.315 -6.099 5.471 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.882 -4.619 6.241 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.132 -6.205 4.765 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.963 -5.464 5.153 1.00 0.00 C ATOM 340 OH TYR A 175 -2.143 -5.566 4.453 1.00 0.00 O ATOM 0 H TYR A 175 4.342 -2.394 6.686 1.00 0.00 H new ATOM 0 HA TYR A 175 2.328 -3.027 7.303 1.00 0.00 H new ATOM 0 HB2 TYR A 175 3.526 -5.565 6.743 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.647 -5.737 8.249 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.363 -3.857 7.792 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.171 -6.682 5.164 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.741 -4.039 6.543 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.066 -6.866 3.913 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.032 -6.202 3.716 1.00 0.00 H new ATOM 350 N PHE A 176 4.243 -3.567 9.862 1.00 0.00 N ATOM 351 CA PHE A 176 4.342 -3.393 11.305 1.00 0.00 C ATOM 352 C PHE A 176 4.587 -1.922 11.616 1.00 0.00 C ATOM 353 O PHE A 176 5.513 -1.565 12.346 1.00 0.00 O ATOM 354 CB PHE A 176 5.477 -4.249 11.875 1.00 0.00 C ATOM 355 CG PHE A 176 5.027 -5.593 12.374 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.139 -6.360 11.636 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.492 -6.089 13.581 1.00 0.00 C ATOM 358 CE1 PHE A 176 3.725 -7.598 12.092 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.082 -7.326 14.043 1.00 0.00 C ATOM 360 CZ PHE A 176 4.198 -8.081 13.297 1.00 0.00 C ATOM 0 H PHE A 176 5.136 -3.716 9.392 1.00 0.00 H new ATOM 0 HA PHE A 176 3.409 -3.714 11.768 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.235 -4.392 11.104 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.953 -3.708 12.693 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.766 -5.986 10.694 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.183 -5.502 14.168 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.033 -8.186 11.507 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.452 -7.701 14.986 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.877 -9.048 13.655 1.00 0.00 H new ATOM 370 N LEU A 177 3.755 -1.072 11.024 1.00 0.00 N ATOM 371 CA LEU A 177 3.865 0.369 11.188 1.00 0.00 C ATOM 372 C LEU A 177 5.262 0.843 10.807 1.00 0.00 C ATOM 373 O LEU A 177 6.003 1.380 11.630 1.00 0.00 O ATOM 374 CB LEU A 177 3.521 0.781 12.621 1.00 0.00 C ATOM 375 CG LEU A 177 2.027 0.798 12.948 1.00 0.00 C ATOM 376 CD1 LEU A 177 1.789 0.390 14.394 1.00 0.00 C ATOM 377 CD2 LEU A 177 1.436 2.174 12.677 1.00 0.00 C ATOM 0 H LEU A 177 2.988 -1.364 10.419 1.00 0.00 H new ATOM 0 HA LEU A 177 3.148 0.847 10.521 1.00 0.00 H new ATOM 0 HB2 LEU A 177 4.020 0.099 13.309 1.00 0.00 H new ATOM 0 HB3 LEU A 177 3.929 1.775 12.805 1.00 0.00 H new ATOM 0 HG LEU A 177 1.528 0.076 12.302 1.00 0.00 H new ATOM 0 HD11 LEU A 177 0.720 0.409 14.606 1.00 0.00 H new ATOM 0 HD12 LEU A 177 2.174 -0.617 14.556 1.00 0.00 H new ATOM 0 HD13 LEU A 177 2.303 1.086 15.058 1.00 0.00 H new ATOM 0 HD21 LEU A 177 0.372 2.167 12.915 1.00 0.00 H new ATOM 0 HD22 LEU A 177 1.941 2.915 13.296 1.00 0.00 H new ATOM 0 HD23 LEU A 177 1.570 2.427 11.625 1.00 0.00 H new ATOM 389 N PRO A 178 5.632 0.635 9.534 1.00 0.00 N ATOM 390 CA PRO A 178 6.942 1.021 8.993 1.00 0.00 C ATOM 391 C PRO A 178 7.131 2.536 8.924 1.00 0.00 C ATOM 392 O PRO A 178 8.228 3.018 8.644 1.00 0.00 O ATOM 393 CB PRO A 178 6.930 0.415 7.578 1.00 0.00 C ATOM 394 CG PRO A 178 5.829 -0.583 7.597 1.00 0.00 C ATOM 395 CD PRO A 178 4.801 -0.008 8.508 1.00 0.00 C ATOM 0 HA PRO A 178 7.760 0.668 9.621 1.00 0.00 H new ATOM 0 HB2 PRO A 178 6.756 1.181 6.822 1.00 0.00 H new ATOM 0 HB3 PRO A 178 7.885 -0.055 7.342 1.00 0.00 H new ATOM 0 HG2 PRO A 178 5.425 -0.743 6.597 1.00 0.00 H new ATOM 0 HG3 PRO A 178 6.179 -1.550 7.958 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.156 0.707 7.997 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.153 -0.776 8.930 1.00 0.00 H new ATOM 403 N LEU A 179 6.059 3.282 9.178 1.00 0.00 N ATOM 404 CA LEU A 179 6.114 4.738 9.142 1.00 0.00 C ATOM 405 C LEU A 179 7.079 5.273 10.192 1.00 0.00 C ATOM 406 O LEU A 179 8.033 5.983 9.874 1.00 0.00 O ATOM 407 CB LEU A 179 4.722 5.326 9.372 1.00 0.00 C ATOM 408 CG LEU A 179 4.475 6.682 8.710 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.092 7.204 9.067 1.00 0.00 C ATOM 410 CD2 LEU A 179 5.547 7.680 9.125 1.00 0.00 C ATOM 0 H LEU A 179 5.142 2.901 9.411 1.00 0.00 H new ATOM 0 HA LEU A 179 6.473 5.038 8.157 1.00 0.00 H new ATOM 0 HB2 LEU A 179 3.980 4.618 9.003 1.00 0.00 H new ATOM 0 HB3 LEU A 179 4.560 5.428 10.445 1.00 0.00 H new ATOM 0 HG LEU A 179 4.525 6.553 7.629 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.933 8.170 8.588 1.00 0.00 H new ATOM 0 HD12 LEU A 179 2.336 6.498 8.722 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.014 7.318 10.148 1.00 0.00 H new ATOM 0 HD21 LEU A 179 5.356 8.640 8.645 1.00 0.00 H new ATOM 0 HD22 LEU A 179 5.528 7.806 10.208 1.00 0.00 H new ATOM 0 HD23 LEU A 179 6.526 7.310 8.820 1.00 0.00 H new ATOM 422 N ARG A 180 6.821 4.926 11.447 1.00 0.00 N ATOM 423 CA ARG A 180 7.665 5.373 12.550 1.00 0.00 C ATOM 424 C ARG A 180 8.828 4.411 12.768 1.00 0.00 C ATOM 425 O ARG A 180 9.260 4.188 13.901 1.00 0.00 O ATOM 426 CB ARG A 180 6.843 5.512 13.836 1.00 0.00 C ATOM 427 CG ARG A 180 6.399 4.184 14.441 1.00 0.00 C ATOM 428 CD ARG A 180 5.103 3.676 13.822 1.00 0.00 C ATOM 429 NE ARG A 180 4.168 4.759 13.522 1.00 0.00 N ATOM 430 CZ ARG A 180 3.434 5.378 14.444 1.00 0.00 C ATOM 431 NH1 ARG A 180 3.519 5.020 15.719 1.00 0.00 N ATOM 432 NH2 ARG A 180 2.612 6.356 14.091 1.00 0.00 N ATOM 0 H ARG A 180 6.036 4.338 11.727 1.00 0.00 H new ATOM 0 HA ARG A 180 8.072 6.350 12.289 1.00 0.00 H new ATOM 0 HB2 ARG A 180 7.433 6.055 14.574 1.00 0.00 H new ATOM 0 HB3 ARG A 180 5.960 6.116 13.626 1.00 0.00 H new ATOM 0 HG2 ARG A 180 7.184 3.441 14.298 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.264 4.303 15.516 1.00 0.00 H new ATOM 0 HD2 ARG A 180 5.330 3.131 12.906 1.00 0.00 H new ATOM 0 HD3 ARG A 180 4.630 2.969 14.504 1.00 0.00 H new ATOM 0 HE ARG A 180 4.073 5.057 12.551 1.00 0.00 H new ATOM 0 HH11 ARG A 180 4.149 4.267 15.996 1.00 0.00 H new ATOM 0 HH12 ARG A 180 2.954 5.498 16.422 1.00 0.00 H new ATOM 0 HH21 ARG A 180 2.542 6.635 13.112 1.00 0.00 H new ATOM 0 HH22 ARG A 180 2.050 6.830 14.798 1.00 0.00 H new HETATM 446 N HSL A 181 9.340 3.831 11.623 1.00 0.00 N HETATM 447 CA HSL A 181 10.444 2.896 11.658 1.00 0.00 C HETATM 448 C HSL A 181 11.653 3.405 10.884 1.00 0.00 C HETATM 449 O HSL A 181 12.080 4.535 10.853 1.00 0.00 O HETATM 450 CB HSL A 181 10.147 1.563 10.990 1.00 0.00 C HETATM 451 CG HSL A 181 11.507 1.178 10.426 1.00 0.00 C HETATM 452 OD HSL A 181 12.203 2.380 10.212 1.00 0.00 O HETATM 0 HG3 HSL A 181 12.047 0.535 11.121 1.00 0.00 H new HETATM 0 HG2 HSL A 181 11.398 0.621 9.495 1.00 0.00 H new HETATM 0 HB3 HSL A 181 9.777 0.824 11.701 1.00 0.00 H new HETATM 0 HB2 HSL A 181 9.394 1.658 10.208 1.00 0.00 H new HETATM 0 HA HSL A 181 10.625 2.782 12.727 1.00 0.00 H new TER 459 HSL A 181