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=-0.016) USER MOD Single : A 158 SER OG : rot -61:sc= 0.126 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -7.277 -6.277 14.147 1.00 0.00 N ATOM 2 CA PHE A 155 -7.285 -4.917 13.544 1.00 0.00 C ATOM 3 C PHE A 155 -7.329 -4.973 12.025 1.00 0.00 C ATOM 4 O PHE A 155 -7.506 -3.951 11.362 1.00 0.00 O ATOM 5 CB PHE A 155 -6.037 -4.174 14.010 1.00 0.00 C ATOM 6 CG PHE A 155 -6.309 -3.147 15.073 1.00 0.00 C ATOM 7 CD1 PHE A 155 -6.771 -1.886 14.735 1.00 0.00 C ATOM 8 CD2 PHE A 155 -6.103 -3.444 16.411 1.00 0.00 C ATOM 9 CE1 PHE A 155 -7.023 -0.940 15.710 1.00 0.00 C ATOM 10 CE2 PHE A 155 -6.353 -2.502 17.391 1.00 0.00 C ATOM 11 CZ PHE A 155 -6.814 -1.248 17.039 1.00 0.00 C ATOM 0 HA PHE A 155 -8.183 -4.393 13.870 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -5.315 -4.897 14.391 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -5.575 -3.684 13.153 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -6.936 -1.639 13.697 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -5.743 -4.423 16.691 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -7.383 0.040 15.432 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -6.188 -2.746 18.430 1.00 0.00 H new ATOM 0 HZ PHE A 155 -7.010 -0.510 17.803 1.00 0.00 H new ATOM 23 N LEU A 156 -7.171 -6.167 11.482 1.00 0.00 N ATOM 24 CA LEU A 156 -7.197 -6.356 10.044 1.00 0.00 C ATOM 25 C LEU A 156 -6.057 -5.598 9.373 1.00 0.00 C ATOM 26 O LEU A 156 -6.204 -5.093 8.259 1.00 0.00 O ATOM 27 CB LEU A 156 -8.540 -5.905 9.465 1.00 0.00 C ATOM 28 CG LEU A 156 -9.642 -6.966 9.482 1.00 0.00 C ATOM 29 CD1 LEU A 156 -10.905 -6.434 8.824 1.00 0.00 C ATOM 30 CD2 LEU A 156 -9.170 -8.234 8.787 1.00 0.00 C ATOM 0 H LEU A 156 -7.023 -7.022 12.018 1.00 0.00 H new ATOM 0 HA LEU A 156 -7.068 -7.420 9.845 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -8.886 -5.035 10.024 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -8.384 -5.581 8.436 1.00 0.00 H new ATOM 0 HG LEU A 156 -9.872 -7.208 10.520 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -11.678 -7.202 8.845 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -11.254 -5.554 9.364 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -10.690 -6.164 7.790 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -9.966 -8.978 8.808 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -8.912 -8.007 7.752 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -8.293 -8.626 9.302 1.00 0.00 H new ATOM 42 N GLN A 157 -4.921 -5.520 10.061 1.00 0.00 N ATOM 43 CA GLN A 157 -3.747 -4.823 9.542 1.00 0.00 C ATOM 44 C GLN A 157 -3.914 -3.312 9.671 1.00 0.00 C ATOM 45 O GLN A 157 -4.162 -2.616 8.687 1.00 0.00 O ATOM 46 CB GLN A 157 -3.486 -5.210 8.081 1.00 0.00 C ATOM 47 CG GLN A 157 -2.064 -5.681 7.823 1.00 0.00 C ATOM 48 CD GLN A 157 -1.104 -4.534 7.575 1.00 0.00 C ATOM 49 OE1 GLN A 157 -0.397 -4.095 8.482 1.00 0.00 O ATOM 50 NE2 GLN A 157 -1.076 -4.042 6.343 1.00 0.00 N ATOM 0 H GLN A 157 -4.788 -5.933 10.984 1.00 0.00 H new ATOM 0 HA GLN A 157 -2.885 -5.126 10.137 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -4.180 -6.000 7.793 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -3.697 -4.352 7.443 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -1.717 -6.261 8.678 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -2.057 -6.348 6.961 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -1.680 -4.437 5.622 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -0.451 -3.269 6.117 1.00 0.00 H new ATOM 59 N SER A 158 -3.775 -2.813 10.895 1.00 0.00 N ATOM 60 CA SER A 158 -3.909 -1.386 11.158 1.00 0.00 C ATOM 61 C SER A 158 -5.297 -0.890 10.765 1.00 0.00 C ATOM 62 O SER A 158 -5.435 0.111 10.062 1.00 0.00 O ATOM 63 CB SER A 158 -2.836 -0.605 10.396 1.00 0.00 C ATOM 64 OG SER A 158 -2.758 0.734 10.854 1.00 0.00 O ATOM 0 H SER A 158 -3.570 -3.376 11.720 1.00 0.00 H new ATOM 0 HA SER A 158 -3.776 -1.222 12.227 1.00 0.00 H new ATOM 0 HB2 SER A 158 -1.869 -1.092 10.521 1.00 0.00 H new ATOM 0 HB3 SER A 158 -3.062 -0.615 9.330 1.00 0.00 H new ATOM 0 HG SER A 158 -3.618 1.181 10.707 1.00 0.00 H new ATOM 70 N ASP A 159 -6.326 -1.602 11.221 1.00 0.00 N ATOM 71 CA ASP A 159 -7.711 -1.244 10.918 1.00 0.00 C ATOM 72 C ASP A 159 -8.060 -1.582 9.469 1.00 0.00 C ATOM 73 O ASP A 159 -9.028 -2.295 9.208 1.00 0.00 O ATOM 74 CB ASP A 159 -7.956 0.245 11.186 1.00 0.00 C ATOM 75 CG ASP A 159 -9.020 0.473 12.242 1.00 0.00 C ATOM 76 OD1 ASP A 159 -10.178 0.058 12.018 1.00 0.00 O ATOM 77 OD2 ASP A 159 -8.697 1.065 13.293 1.00 0.00 O ATOM 0 H ASP A 159 -6.226 -2.433 11.804 1.00 0.00 H new ATOM 0 HA ASP A 159 -8.357 -1.829 11.573 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -7.024 0.712 11.505 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -8.257 0.734 10.259 1.00 0.00 H new ATOM 82 N VAL A 160 -7.261 -1.062 8.535 1.00 0.00 N ATOM 83 CA VAL A 160 -7.463 -1.299 7.104 1.00 0.00 C ATOM 84 C VAL A 160 -8.417 -0.267 6.502 1.00 0.00 C ATOM 85 O VAL A 160 -8.117 0.334 5.472 1.00 0.00 O ATOM 86 CB VAL A 160 -7.956 -2.745 6.811 1.00 0.00 C ATOM 87 CG1 VAL A 160 -9.433 -2.782 6.434 1.00 0.00 C ATOM 88 CG2 VAL A 160 -7.110 -3.381 5.718 1.00 0.00 C ATOM 0 H VAL A 160 -6.460 -0.468 8.748 1.00 0.00 H new ATOM 0 HA VAL A 160 -6.490 -1.187 6.625 1.00 0.00 H new ATOM 0 HB VAL A 160 -7.843 -3.321 7.730 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -9.733 -3.811 6.238 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -10.028 -2.380 7.254 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -9.595 -2.181 5.540 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -7.467 -4.392 5.524 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -7.187 -2.788 4.807 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -6.069 -3.419 6.039 1.00 0.00 H new ATOM 98 N PHE A 161 -9.563 -0.064 7.149 1.00 0.00 N ATOM 99 CA PHE A 161 -10.550 0.900 6.671 1.00 0.00 C ATOM 100 C PHE A 161 -10.024 2.323 6.822 1.00 0.00 C ATOM 101 O PHE A 161 -10.340 3.205 6.023 1.00 0.00 O ATOM 102 CB PHE A 161 -11.864 0.743 7.438 1.00 0.00 C ATOM 103 CG PHE A 161 -12.858 -0.149 6.749 1.00 0.00 C ATOM 104 CD1 PHE A 161 -13.308 0.150 5.473 1.00 0.00 C ATOM 105 CD2 PHE A 161 -13.339 -1.286 7.377 1.00 0.00 C ATOM 106 CE1 PHE A 161 -14.220 -0.668 4.837 1.00 0.00 C ATOM 107 CE2 PHE A 161 -14.253 -2.108 6.745 1.00 0.00 C ATOM 108 CZ PHE A 161 -14.694 -1.799 5.473 1.00 0.00 C ATOM 0 H PHE A 161 -9.830 -0.553 8.003 1.00 0.00 H new ATOM 0 HA PHE A 161 -10.734 0.706 5.614 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -11.651 0.340 8.428 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -12.310 1.727 7.583 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -12.941 1.033 4.971 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -12.996 -1.533 8.371 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -14.563 -0.424 3.842 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -14.622 -2.991 7.245 1.00 0.00 H new ATOM 0 HZ PHE A 161 -15.408 -2.440 4.977 1.00 0.00 H new ATOM 118 N PHE A 162 -9.211 2.530 7.849 1.00 0.00 N ATOM 119 CA PHE A 162 -8.618 3.832 8.121 1.00 0.00 C ATOM 120 C PHE A 162 -7.626 4.205 7.030 1.00 0.00 C ATOM 121 O PHE A 162 -7.780 5.214 6.350 1.00 0.00 O ATOM 122 CB PHE A 162 -7.906 3.786 9.458 1.00 0.00 C ATOM 123 CG PHE A 162 -8.671 4.430 10.579 1.00 0.00 C ATOM 124 CD1 PHE A 162 -9.281 5.662 10.403 1.00 0.00 C ATOM 125 CD2 PHE A 162 -8.781 3.802 11.809 1.00 0.00 C ATOM 126 CE1 PHE A 162 -9.985 6.256 11.434 1.00 0.00 C ATOM 127 CE2 PHE A 162 -9.483 4.390 12.843 1.00 0.00 C ATOM 128 CZ PHE A 162 -10.086 5.619 12.655 1.00 0.00 C ATOM 0 H PHE A 162 -8.945 1.804 8.514 1.00 0.00 H new ATOM 0 HA PHE A 162 -9.408 4.583 8.145 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -7.708 2.746 9.717 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -6.939 4.280 9.361 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -9.206 6.164 9.450 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -8.312 2.841 11.961 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -10.455 7.217 11.285 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -9.561 3.890 13.797 1.00 0.00 H new ATOM 0 HZ PHE A 162 -10.636 6.081 13.462 1.00 0.00 H new ATOM 138 N LEU A 163 -6.617 3.358 6.859 1.00 0.00 N ATOM 139 CA LEU A 163 -5.595 3.560 5.838 1.00 0.00 C ATOM 140 C LEU A 163 -6.206 3.421 4.445 1.00 0.00 C ATOM 141 O LEU A 163 -5.526 3.557 3.429 1.00 0.00 O ATOM 142 CB LEU A 163 -4.502 2.513 6.022 1.00 0.00 C ATOM 143 CG LEU A 163 -3.163 2.788 5.321 1.00 0.00 C ATOM 144 CD1 LEU A 163 -2.985 4.271 5.020 1.00 0.00 C ATOM 145 CD2 LEU A 163 -2.011 2.277 6.174 1.00 0.00 C ATOM 0 H LEU A 163 -6.484 2.517 7.420 1.00 0.00 H new ATOM 0 HA LEU A 163 -5.176 4.561 5.938 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -4.312 2.403 7.090 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -4.883 1.556 5.666 1.00 0.00 H new ATOM 0 HG LEU A 163 -3.166 2.256 4.370 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -2.027 4.429 4.524 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -3.791 4.609 4.369 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -3.009 4.837 5.951 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -1.067 2.477 5.668 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -2.020 2.784 7.139 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -2.120 1.203 6.327 1.00 0.00 H new ATOM 157 N PHE A 164 -7.496 3.123 4.430 1.00 0.00 N ATOM 158 CA PHE A 164 -8.254 2.923 3.209 1.00 0.00 C ATOM 159 C PHE A 164 -8.548 4.242 2.490 1.00 0.00 C ATOM 160 O PHE A 164 -8.926 4.237 1.318 1.00 0.00 O ATOM 161 CB PHE A 164 -9.564 2.229 3.572 1.00 0.00 C ATOM 162 CG PHE A 164 -9.994 1.187 2.578 1.00 0.00 C ATOM 163 CD1 PHE A 164 -10.637 1.556 1.407 1.00 0.00 C ATOM 164 CD2 PHE A 164 -9.758 -0.157 2.813 1.00 0.00 C ATOM 165 CE1 PHE A 164 -11.034 0.602 0.488 1.00 0.00 C ATOM 166 CE2 PHE A 164 -10.153 -1.115 1.900 1.00 0.00 C ATOM 167 CZ PHE A 164 -10.793 -0.735 0.736 1.00 0.00 C ATOM 0 H PHE A 164 -8.052 3.012 5.278 1.00 0.00 H new ATOM 0 HA PHE A 164 -7.663 2.313 2.526 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -9.458 1.762 4.551 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -10.350 2.979 3.660 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -10.830 2.600 1.210 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -9.259 -0.460 3.722 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -11.532 0.902 -0.422 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -9.962 -2.160 2.096 1.00 0.00 H new ATOM 0 HZ PHE A 164 -11.104 -1.482 0.021 1.00 0.00 H new ATOM 177 N LEU A 165 -8.362 5.370 3.176 1.00 0.00 N ATOM 178 CA LEU A 165 -8.603 6.672 2.553 1.00 0.00 C ATOM 179 C LEU A 165 -7.652 6.870 1.389 1.00 0.00 C ATOM 180 O LEU A 165 -7.972 7.542 0.407 1.00 0.00 O ATOM 181 CB LEU A 165 -8.396 7.825 3.541 1.00 0.00 C ATOM 182 CG LEU A 165 -8.627 7.498 5.017 1.00 0.00 C ATOM 183 CD1 LEU A 165 -8.607 8.769 5.852 1.00 0.00 C ATOM 184 CD2 LEU A 165 -9.944 6.755 5.212 1.00 0.00 C ATOM 0 H LEU A 165 -8.051 5.410 4.146 1.00 0.00 H new ATOM 0 HA LEU A 165 -9.639 6.680 2.215 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -7.377 8.195 3.427 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -9.064 8.640 3.262 1.00 0.00 H new ATOM 0 HG LEU A 165 -7.818 6.848 5.350 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -8.773 8.519 6.900 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -7.640 9.260 5.745 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -9.394 9.441 5.511 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -10.084 6.534 6.270 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -10.768 7.375 4.859 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -9.923 5.823 4.647 1.00 0.00 H new ATOM 196 N LEU A 166 -6.467 6.296 1.525 1.00 0.00 N ATOM 197 CA LEU A 166 -5.439 6.415 0.513 1.00 0.00 C ATOM 198 C LEU A 166 -4.415 5.291 0.681 1.00 0.00 C ATOM 199 O LEU A 166 -3.506 5.388 1.504 1.00 0.00 O ATOM 200 CB LEU A 166 -4.784 7.797 0.639 1.00 0.00 C ATOM 201 CG LEU A 166 -3.299 7.881 0.256 1.00 0.00 C ATOM 202 CD1 LEU A 166 -3.036 9.121 -0.587 1.00 0.00 C ATOM 203 CD2 LEU A 166 -2.422 7.887 1.501 1.00 0.00 C ATOM 0 H LEU A 166 -6.196 5.739 2.335 1.00 0.00 H new ATOM 0 HA LEU A 166 -5.871 6.321 -0.484 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -5.339 8.497 0.015 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -4.892 8.134 1.670 1.00 0.00 H new ATOM 0 HG LEU A 166 -3.047 7.001 -0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -1.979 9.165 -0.850 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -3.634 9.076 -1.497 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -3.306 10.011 -0.019 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.374 7.947 1.208 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -2.675 8.748 2.120 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -2.588 6.971 2.068 1.00 0.00 H new ATOM 215 N PRO A 167 -4.556 4.197 -0.092 1.00 0.00 N ATOM 216 CA PRO A 167 -3.648 3.051 -0.010 1.00 0.00 C ATOM 217 C PRO A 167 -2.179 3.468 -0.082 1.00 0.00 C ATOM 218 O PRO A 167 -1.739 4.054 -1.071 1.00 0.00 O ATOM 219 CB PRO A 167 -4.023 2.186 -1.225 1.00 0.00 C ATOM 220 CG PRO A 167 -4.961 3.014 -2.041 1.00 0.00 C ATOM 221 CD PRO A 167 -5.610 3.978 -1.092 1.00 0.00 C ATOM 0 HA PRO A 167 -3.751 2.527 0.940 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -3.138 1.916 -1.801 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -4.495 1.255 -0.911 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -4.426 3.545 -2.828 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -5.708 2.388 -2.529 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -5.897 4.905 -1.588 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -6.513 3.562 -0.645 1.00 0.00 H new ATOM 229 N PRO A 168 -1.398 3.169 0.973 1.00 0.00 N ATOM 230 CA PRO A 168 0.025 3.513 1.030 1.00 0.00 C ATOM 231 C PRO A 168 0.886 2.537 0.228 1.00 0.00 C ATOM 232 O PRO A 168 0.428 1.953 -0.753 1.00 0.00 O ATOM 233 CB PRO A 168 0.325 3.417 2.528 1.00 0.00 C ATOM 234 CG PRO A 168 -0.584 2.346 3.013 1.00 0.00 C ATOM 235 CD PRO A 168 -1.842 2.471 2.196 1.00 0.00 C ATOM 0 HA PRO A 168 0.246 4.489 0.597 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.370 3.165 2.710 1.00 0.00 H new ATOM 0 HB3 PRO A 168 0.132 4.363 3.034 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.132 1.362 2.886 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -0.795 2.465 4.076 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -2.269 1.495 1.967 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.608 3.038 2.725 1.00 0.00 H new ATOM 243 N ILE A 169 2.133 2.367 0.652 1.00 0.00 N ATOM 244 CA ILE A 169 3.060 1.468 -0.019 1.00 0.00 C ATOM 245 C ILE A 169 4.213 1.112 0.909 1.00 0.00 C ATOM 246 O ILE A 169 4.594 -0.050 1.031 1.00 0.00 O ATOM 247 CB ILE A 169 3.606 2.095 -1.321 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.151 1.007 -2.250 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.677 3.138 -1.027 1.00 0.00 C ATOM 250 CD1 ILE A 169 3.211 0.653 -3.381 1.00 0.00 C ATOM 0 H ILE A 169 2.526 2.844 1.463 1.00 0.00 H new ATOM 0 HA ILE A 169 2.516 0.561 -0.281 1.00 0.00 H new ATOM 0 HB ILE A 169 2.781 2.600 -1.823 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.101 1.340 -2.668 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.357 0.111 -1.665 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.041 3.560 -1.964 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.253 3.932 -0.412 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.505 2.669 -0.495 1.00 0.00 H new ATOM 0 HD11 ILE A 169 3.661 -0.124 -3.999 1.00 0.00 H new ATOM 0 HD12 ILE A 169 2.269 0.290 -2.971 1.00 0.00 H new ATOM 0 HD13 ILE A 169 3.024 1.538 -3.990 1.00 0.00 H new ATOM 262 N ILE A 170 4.746 2.130 1.572 1.00 0.00 N ATOM 263 CA ILE A 170 5.844 1.951 2.513 1.00 0.00 C ATOM 264 C ILE A 170 5.333 1.340 3.811 1.00 0.00 C ATOM 265 O ILE A 170 5.992 0.491 4.412 1.00 0.00 O ATOM 266 CB ILE A 170 6.549 3.286 2.826 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.952 3.996 1.531 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.767 3.049 3.708 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.061 5.169 1.182 1.00 0.00 C ATOM 0 H ILE A 170 4.433 3.096 1.474 1.00 0.00 H new ATOM 0 HA ILE A 170 6.565 1.280 2.046 1.00 0.00 H new ATOM 0 HB ILE A 170 5.852 3.927 3.366 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.980 4.346 1.623 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.932 3.278 0.711 1.00 0.00 H new ATOM 0 HG21 ILE A 170 8.254 4.001 3.920 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.454 2.585 4.643 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.467 2.391 3.193 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.405 5.624 0.253 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.035 4.822 1.058 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.100 5.907 1.984 1.00 0.00 H new ATOM 281 N LEU A 171 4.145 1.767 4.234 1.00 0.00 N ATOM 282 CA LEU A 171 3.540 1.242 5.451 1.00 0.00 C ATOM 283 C LEU A 171 3.178 -0.222 5.246 1.00 0.00 C ATOM 284 O LEU A 171 3.654 -1.102 5.963 1.00 0.00 O ATOM 285 CB LEU A 171 2.291 2.047 5.820 1.00 0.00 C ATOM 286 CG LEU A 171 2.554 3.484 6.274 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.252 4.169 6.657 1.00 0.00 C ATOM 288 CD2 LEU A 171 3.531 3.503 7.440 1.00 0.00 C ATOM 0 H LEU A 171 3.586 2.472 3.753 1.00 0.00 H new ATOM 0 HA LEU A 171 4.256 1.327 6.269 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.626 2.071 4.957 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.762 1.522 6.616 1.00 0.00 H new ATOM 0 HG LEU A 171 2.999 4.032 5.443 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.459 5.190 6.977 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.583 4.187 5.796 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.779 3.622 7.472 1.00 0.00 H new ATOM 0 HD21 LEU A 171 3.707 4.533 7.750 1.00 0.00 H new ATOM 0 HD22 LEU A 171 3.113 2.939 8.274 1.00 0.00 H new ATOM 0 HD23 LEU A 171 4.474 3.051 7.132 1.00 0.00 H new ATOM 300 N ASP A 172 2.351 -0.470 4.237 1.00 0.00 N ATOM 301 CA ASP A 172 1.931 -1.820 3.892 1.00 0.00 C ATOM 302 C ASP A 172 3.053 -2.582 3.179 1.00 0.00 C ATOM 303 O ASP A 172 2.853 -3.712 2.734 1.00 0.00 O ATOM 304 CB ASP A 172 0.685 -1.779 3.006 1.00 0.00 C ATOM 305 CG ASP A 172 -0.528 -1.243 3.741 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.372 -0.281 4.523 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.635 -1.784 3.535 1.00 0.00 O ATOM 0 H ASP A 172 1.955 0.255 3.639 1.00 0.00 H new ATOM 0 HA ASP A 172 1.695 -2.344 4.818 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.883 -1.156 2.134 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.470 -2.783 2.639 1.00 0.00 H new ATOM 312 N ALA A 173 4.233 -1.965 3.073 1.00 0.00 N ATOM 313 CA ALA A 173 5.364 -2.605 2.418 1.00 0.00 C ATOM 314 C ALA A 173 5.901 -3.724 3.296 1.00 0.00 C ATOM 315 O ALA A 173 6.153 -4.836 2.831 1.00 0.00 O ATOM 316 CB ALA A 173 6.460 -1.590 2.125 1.00 0.00 C ATOM 0 H ALA A 173 4.424 -1.029 3.431 1.00 0.00 H new ATOM 0 HA ALA A 173 5.028 -3.026 1.470 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.296 -2.089 1.635 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.069 -0.811 1.471 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.801 -1.143 3.059 1.00 0.00 H new ATOM 322 N GLY A 174 6.052 -3.417 4.579 1.00 0.00 N ATOM 323 CA GLY A 174 6.531 -4.394 5.535 1.00 0.00 C ATOM 324 C GLY A 174 5.541 -4.607 6.667 1.00 0.00 C ATOM 325 O GLY A 174 5.780 -5.416 7.563 1.00 0.00 O ATOM 0 H GLY A 174 5.849 -2.500 4.976 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.712 -5.341 5.027 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.486 -4.064 5.944 1.00 0.00 H new ATOM 329 N TYR A 175 4.416 -3.883 6.609 1.00 0.00 N ATOM 330 CA TYR A 175 3.347 -3.963 7.599 1.00 0.00 C ATOM 331 C TYR A 175 3.802 -3.616 9.024 1.00 0.00 C ATOM 332 O TYR A 175 3.024 -3.065 9.802 1.00 0.00 O ATOM 333 CB TYR A 175 2.668 -5.333 7.570 1.00 0.00 C ATOM 334 CG TYR A 175 3.381 -6.391 6.755 1.00 0.00 C ATOM 335 CD1 TYR A 175 3.444 -6.302 5.370 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.991 -7.478 7.370 1.00 0.00 C ATOM 337 CE1 TYR A 175 4.092 -7.265 4.621 1.00 0.00 C ATOM 338 CE2 TYR A 175 4.642 -8.445 6.628 1.00 0.00 C ATOM 339 CZ TYR A 175 4.689 -8.334 5.254 1.00 0.00 C ATOM 340 OH TYR A 175 5.335 -9.295 4.512 1.00 0.00 O ATOM 0 H TYR A 175 4.225 -3.217 5.860 1.00 0.00 H new ATOM 0 HA TYR A 175 2.622 -3.201 7.313 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.568 -5.693 8.594 1.00 0.00 H new ATOM 0 HB3 TYR A 175 1.659 -5.212 7.175 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.978 -5.465 4.870 1.00 0.00 H new ATOM 0 HD2 TYR A 175 3.956 -7.568 8.446 1.00 0.00 H new ATOM 0 HE1 TYR A 175 4.131 -7.181 3.545 1.00 0.00 H new ATOM 0 HE2 TYR A 175 5.111 -9.283 7.121 1.00 0.00 H new ATOM 0 HH TYR A 175 5.702 -9.979 5.111 1.00 0.00 H new ATOM 350 N PHE A 176 5.045 -3.933 9.374 1.00 0.00 N ATOM 351 CA PHE A 176 5.557 -3.643 10.709 1.00 0.00 C ATOM 352 C PHE A 176 6.267 -2.291 10.744 1.00 0.00 C ATOM 353 O PHE A 176 6.486 -1.724 11.815 1.00 0.00 O ATOM 354 CB PHE A 176 6.517 -4.746 11.158 1.00 0.00 C ATOM 355 CG PHE A 176 6.846 -4.697 12.623 1.00 0.00 C ATOM 356 CD1 PHE A 176 7.757 -3.774 13.113 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.244 -5.576 13.511 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.061 -3.729 14.460 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.546 -5.536 14.859 1.00 0.00 C ATOM 360 CZ PHE A 176 7.455 -4.611 15.334 1.00 0.00 C ATOM 0 H PHE A 176 5.714 -4.389 8.754 1.00 0.00 H new ATOM 0 HA PHE A 176 4.709 -3.603 11.393 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.077 -5.716 10.925 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.440 -4.668 10.584 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.234 -3.083 12.434 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.531 -6.300 13.145 1.00 0.00 H new ATOM 0 HE1 PHE A 176 8.772 -3.005 14.830 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.072 -6.227 15.540 1.00 0.00 H new ATOM 0 HZ PHE A 176 7.692 -4.577 16.387 1.00 0.00 H new ATOM 370 N LEU A 177 6.619 -1.774 9.569 1.00 0.00 N ATOM 371 CA LEU A 177 7.298 -0.487 9.472 1.00 0.00 C ATOM 372 C LEU A 177 6.475 0.628 10.122 1.00 0.00 C ATOM 373 O LEU A 177 7.023 1.473 10.830 1.00 0.00 O ATOM 374 CB LEU A 177 7.582 -0.140 8.008 1.00 0.00 C ATOM 375 CG LEU A 177 8.151 -1.285 7.167 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.507 -0.793 5.772 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.369 -1.892 7.847 1.00 0.00 C ATOM 0 H LEU A 177 6.445 -2.227 8.672 1.00 0.00 H new ATOM 0 HA LEU A 177 8.243 -0.571 10.009 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.656 0.204 7.546 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.282 0.695 7.978 1.00 0.00 H new ATOM 0 HG LEU A 177 7.389 -2.059 7.075 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.910 -1.619 5.187 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.613 -0.405 5.284 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.253 -0.002 5.845 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.760 -2.705 7.235 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.136 -1.128 7.969 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.084 -2.279 8.825 1.00 0.00 H new ATOM 389 N PRO A 178 5.146 0.651 9.890 1.00 0.00 N ATOM 390 CA PRO A 178 4.258 1.674 10.459 1.00 0.00 C ATOM 391 C PRO A 178 4.413 1.817 11.970 1.00 0.00 C ATOM 392 O PRO A 178 3.644 1.240 12.741 1.00 0.00 O ATOM 393 CB PRO A 178 2.858 1.158 10.119 1.00 0.00 C ATOM 394 CG PRO A 178 3.051 0.316 8.907 1.00 0.00 C ATOM 395 CD PRO A 178 4.406 -0.314 9.053 1.00 0.00 C ATOM 0 HA PRO A 178 4.478 2.663 10.058 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.439 0.578 10.941 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.169 1.980 9.925 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.273 -0.444 8.832 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.996 0.919 8.000 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.344 -1.293 9.528 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.888 -0.459 8.086 1.00 0.00 H new ATOM 403 N LEU A 179 5.403 2.598 12.388 1.00 0.00 N ATOM 404 CA LEU A 179 5.651 2.830 13.805 1.00 0.00 C ATOM 405 C LEU A 179 4.901 4.073 14.267 1.00 0.00 C ATOM 406 O LEU A 179 3.987 3.993 15.087 1.00 0.00 O ATOM 407 CB LEU A 179 7.149 2.989 14.067 1.00 0.00 C ATOM 408 CG LEU A 179 7.930 1.678 14.170 1.00 0.00 C ATOM 409 CD1 LEU A 179 9.399 1.952 14.445 1.00 0.00 C ATOM 410 CD2 LEU A 179 7.337 0.791 15.254 1.00 0.00 C ATOM 0 H LEU A 179 6.048 3.082 11.763 1.00 0.00 H new ATOM 0 HA LEU A 179 5.292 1.969 14.369 1.00 0.00 H new ATOM 0 HB2 LEU A 179 7.581 3.590 13.266 1.00 0.00 H new ATOM 0 HB3 LEU A 179 7.283 3.548 14.993 1.00 0.00 H new ATOM 0 HG LEU A 179 7.854 1.154 13.217 1.00 0.00 H new ATOM 0 HD11 LEU A 179 9.938 1.007 14.515 1.00 0.00 H new ATOM 0 HD12 LEU A 179 9.816 2.549 13.634 1.00 0.00 H new ATOM 0 HD13 LEU A 179 9.498 2.497 15.384 1.00 0.00 H new ATOM 0 HD21 LEU A 179 7.904 -0.138 15.315 1.00 0.00 H new ATOM 0 HD22 LEU A 179 7.383 1.308 16.213 1.00 0.00 H new ATOM 0 HD23 LEU A 179 6.298 0.567 15.013 1.00 0.00 H new ATOM 422 N ARG A 180 5.285 5.220 13.717 1.00 0.00 N ATOM 423 CA ARG A 180 4.638 6.480 14.052 1.00 0.00 C ATOM 424 C ARG A 180 3.437 6.705 13.141 1.00 0.00 C ATOM 425 O ARG A 180 3.200 7.818 12.667 1.00 0.00 O ATOM 426 CB ARG A 180 5.625 7.641 13.919 1.00 0.00 C ATOM 427 CG ARG A 180 6.888 7.463 14.749 1.00 0.00 C ATOM 428 CD ARG A 180 8.097 7.171 13.875 1.00 0.00 C ATOM 429 NE ARG A 180 8.981 6.176 14.478 1.00 0.00 N ATOM 430 CZ ARG A 180 10.251 5.999 14.121 1.00 0.00 C ATOM 431 NH1 ARG A 180 10.791 6.748 13.167 1.00 0.00 N ATOM 432 NH2 ARG A 180 10.986 5.073 14.721 1.00 0.00 N ATOM 0 H ARG A 180 6.041 5.301 13.037 1.00 0.00 H new ATOM 0 HA ARG A 180 4.297 6.434 15.086 1.00 0.00 H new ATOM 0 HB2 ARG A 180 5.902 7.754 12.871 1.00 0.00 H new ATOM 0 HB3 ARG A 180 5.130 8.564 14.219 1.00 0.00 H new ATOM 0 HG2 ARG A 180 7.070 8.365 15.333 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.746 6.648 15.458 1.00 0.00 H new ATOM 0 HD2 ARG A 180 7.762 6.815 12.900 1.00 0.00 H new ATOM 0 HD3 ARG A 180 8.652 8.093 13.704 1.00 0.00 H new ATOM 0 HE ARG A 180 8.603 5.582 15.216 1.00 0.00 H new ATOM 0 HH11 ARG A 180 10.232 7.464 12.703 1.00 0.00 H new ATOM 0 HH12 ARG A 180 11.765 6.607 12.898 1.00 0.00 H new ATOM 0 HH21 ARG A 180 10.578 4.496 15.457 1.00 0.00 H new ATOM 0 HH22 ARG A 180 11.959 4.938 14.447 1.00 0.00 H new HETATM 446 N HSL A 181 2.667 5.583 12.900 1.00 0.00 N HETATM 447 CA HSL A 181 1.492 5.613 12.056 1.00 0.00 C HETATM 448 C HSL A 181 0.224 5.259 12.821 1.00 0.00 C HETATM 449 O HSL A 181 -0.360 5.945 13.626 1.00 0.00 O HETATM 450 CB HSL A 181 1.515 4.590 10.929 1.00 0.00 C HETATM 451 CG HSL A 181 0.685 3.454 11.508 1.00 0.00 C HETATM 452 OD HSL A 181 -0.173 4.029 12.461 1.00 0.00 O HETATM 0 HG3 HSL A 181 0.115 2.953 10.726 1.00 0.00 H new HETATM 0 HG2 HSL A 181 1.326 2.701 11.967 1.00 0.00 H new HETATM 0 HB3 HSL A 181 1.080 4.986 10.011 1.00 0.00 H new HETATM 0 HB2 HSL A 181 2.529 4.272 10.689 1.00 0.00 H new HETATM 0 HA HSL A 181 1.498 6.634 11.675 1.00 0.00 H new TER 459 HSL A 181