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= -4.22! K(o=-4.2!,f=-0.78) USER MOD Single : A 158 SER OG : rot 180:sc= 0 USER MOD Single : A 175 TYR OH : rot -78:sc= 0.0062 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 8.883 5.209 -11.007 1.00 0.00 N ATOM 2 CA PHE A 155 7.510 4.750 -10.666 1.00 0.00 C ATOM 3 C PHE A 155 7.348 3.256 -10.929 1.00 0.00 C ATOM 4 O PHE A 155 7.886 2.727 -11.899 1.00 0.00 O ATOM 5 CB PHE A 155 6.504 5.545 -11.502 1.00 0.00 C ATOM 6 CG PHE A 155 6.903 5.696 -12.943 1.00 0.00 C ATOM 7 CD1 PHE A 155 6.860 4.613 -13.805 1.00 0.00 C ATOM 8 CD2 PHE A 155 7.321 6.922 -13.434 1.00 0.00 C ATOM 9 CE1 PHE A 155 7.227 4.749 -15.130 1.00 0.00 C ATOM 10 CE2 PHE A 155 7.689 7.065 -14.758 1.00 0.00 C ATOM 11 CZ PHE A 155 7.642 5.977 -15.608 1.00 0.00 C ATOM 0 HA PHE A 155 7.331 4.919 -9.604 1.00 0.00 H new ATOM 0 HB2 PHE A 155 5.533 5.052 -11.453 1.00 0.00 H new ATOM 0 HB3 PHE A 155 6.381 6.535 -11.062 1.00 0.00 H new ATOM 0 HD1 PHE A 155 6.536 3.651 -13.437 1.00 0.00 H new ATOM 0 HD2 PHE A 155 7.360 7.776 -12.774 1.00 0.00 H new ATOM 0 HE1 PHE A 155 7.190 3.896 -15.791 1.00 0.00 H new ATOM 0 HE2 PHE A 155 8.013 8.026 -15.128 1.00 0.00 H new ATOM 0 HZ PHE A 155 7.929 6.086 -16.643 1.00 0.00 H new ATOM 23 N LEU A 156 6.598 2.587 -10.057 1.00 0.00 N ATOM 24 CA LEU A 156 6.356 1.157 -10.181 1.00 0.00 C ATOM 25 C LEU A 156 5.167 0.731 -9.324 1.00 0.00 C ATOM 26 O LEU A 156 4.524 1.562 -8.681 1.00 0.00 O ATOM 27 CB LEU A 156 7.601 0.368 -9.767 1.00 0.00 C ATOM 28 CG LEU A 156 8.742 0.360 -10.787 1.00 0.00 C ATOM 29 CD1 LEU A 156 9.843 -0.589 -10.343 1.00 0.00 C ATOM 30 CD2 LEU A 156 8.226 -0.026 -12.164 1.00 0.00 C ATOM 0 H LEU A 156 6.145 3.019 -9.252 1.00 0.00 H new ATOM 0 HA LEU A 156 6.128 0.943 -11.225 1.00 0.00 H new ATOM 0 HB2 LEU A 156 7.977 0.780 -8.830 1.00 0.00 H new ATOM 0 HB3 LEU A 156 7.308 -0.663 -9.567 1.00 0.00 H new ATOM 0 HG LEU A 156 9.157 1.366 -10.848 1.00 0.00 H new ATOM 0 HD11 LEU A 156 10.647 -0.583 -11.079 1.00 0.00 H new ATOM 0 HD12 LEU A 156 10.233 -0.268 -9.377 1.00 0.00 H new ATOM 0 HD13 LEU A 156 9.440 -1.598 -10.254 1.00 0.00 H new ATOM 0 HD21 LEU A 156 9.052 -0.026 -12.875 1.00 0.00 H new ATOM 0 HD22 LEU A 156 7.784 -1.021 -12.121 1.00 0.00 H new ATOM 0 HD23 LEU A 156 7.471 0.692 -12.484 1.00 0.00 H new ATOM 42 N GLN A 157 4.878 -0.569 -9.324 1.00 0.00 N ATOM 43 CA GLN A 157 3.764 -1.118 -8.552 1.00 0.00 C ATOM 44 C GLN A 157 2.439 -0.868 -9.262 1.00 0.00 C ATOM 45 O GLN A 157 1.585 -0.130 -8.768 1.00 0.00 O ATOM 46 CB GLN A 157 3.730 -0.519 -7.142 1.00 0.00 C ATOM 47 CG GLN A 157 2.971 -1.372 -6.138 1.00 0.00 C ATOM 48 CD GLN A 157 3.756 -2.591 -5.698 1.00 0.00 C ATOM 49 OE1 GLN A 157 3.339 -3.728 -5.921 1.00 0.00 O ATOM 50 NE2 GLN A 157 4.901 -2.362 -5.066 1.00 0.00 N ATOM 0 H GLN A 157 5.403 -1.265 -9.853 1.00 0.00 H new ATOM 0 HA GLN A 157 3.914 -2.194 -8.467 1.00 0.00 H new ATOM 0 HB2 GLN A 157 4.752 -0.381 -6.790 1.00 0.00 H new ATOM 0 HB3 GLN A 157 3.272 0.469 -7.187 1.00 0.00 H new ATOM 0 HG2 GLN A 157 2.726 -0.767 -5.265 1.00 0.00 H new ATOM 0 HG3 GLN A 157 2.027 -1.692 -6.579 1.00 0.00 H new ATOM 0 HE21 GLN A 157 5.210 -1.404 -4.902 1.00 0.00 H new ATOM 0 HE22 GLN A 157 5.472 -3.144 -4.745 1.00 0.00 H new ATOM 59 N SER A 158 2.275 -1.487 -10.426 1.00 0.00 N ATOM 60 CA SER A 158 1.056 -1.334 -11.210 1.00 0.00 C ATOM 61 C SER A 158 0.827 0.131 -11.561 1.00 0.00 C ATOM 62 O SER A 158 -0.197 0.715 -11.208 1.00 0.00 O ATOM 63 CB SER A 158 -0.146 -1.885 -10.441 1.00 0.00 C ATOM 64 OG SER A 158 -1.064 -2.518 -11.316 1.00 0.00 O ATOM 0 H SER A 158 2.972 -2.100 -10.848 1.00 0.00 H new ATOM 0 HA SER A 158 1.170 -1.900 -12.134 1.00 0.00 H new ATOM 0 HB2 SER A 158 0.195 -2.597 -9.689 1.00 0.00 H new ATOM 0 HB3 SER A 158 -0.645 -1.074 -9.910 1.00 0.00 H new ATOM 0 HG SER A 158 -1.823 -2.863 -10.800 1.00 0.00 H new ATOM 70 N ASP A 159 1.796 0.723 -12.254 1.00 0.00 N ATOM 71 CA ASP A 159 1.714 2.125 -12.652 1.00 0.00 C ATOM 72 C ASP A 159 1.937 3.045 -11.455 1.00 0.00 C ATOM 73 O ASP A 159 2.854 3.865 -11.458 1.00 0.00 O ATOM 74 CB ASP A 159 0.355 2.421 -13.297 1.00 0.00 C ATOM 75 CG ASP A 159 0.489 3.112 -14.639 1.00 0.00 C ATOM 76 OD1 ASP A 159 1.495 3.824 -14.842 1.00 0.00 O ATOM 77 OD2 ASP A 159 -0.411 2.941 -15.488 1.00 0.00 O ATOM 0 H ASP A 159 2.650 0.252 -12.552 1.00 0.00 H new ATOM 0 HA ASP A 159 2.500 2.314 -13.383 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -0.194 1.488 -13.425 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -0.233 3.047 -12.626 1.00 0.00 H new ATOM 82 N VAL A 160 1.088 2.904 -10.438 1.00 0.00 N ATOM 83 CA VAL A 160 1.175 3.719 -9.223 1.00 0.00 C ATOM 84 C VAL A 160 0.457 5.056 -9.410 1.00 0.00 C ATOM 85 O VAL A 160 -0.342 5.465 -8.567 1.00 0.00 O ATOM 86 CB VAL A 160 2.647 3.944 -8.775 1.00 0.00 C ATOM 87 CG1 VAL A 160 3.123 5.367 -9.053 1.00 0.00 C ATOM 88 CG2 VAL A 160 2.806 3.609 -7.299 1.00 0.00 C ATOM 0 H VAL A 160 0.325 2.227 -10.430 1.00 0.00 H new ATOM 0 HA VAL A 160 0.675 3.165 -8.429 1.00 0.00 H new ATOM 0 HB VAL A 160 3.273 3.274 -9.365 1.00 0.00 H new ATOM 0 HG11 VAL A 160 4.156 5.476 -8.723 1.00 0.00 H new ATOM 0 HG12 VAL A 160 3.060 5.569 -10.122 1.00 0.00 H new ATOM 0 HG13 VAL A 160 2.493 6.073 -8.512 1.00 0.00 H new ATOM 0 HG21 VAL A 160 3.841 3.771 -6.999 1.00 0.00 H new ATOM 0 HG22 VAL A 160 2.152 4.250 -6.708 1.00 0.00 H new ATOM 0 HG23 VAL A 160 2.539 2.566 -7.132 1.00 0.00 H new ATOM 98 N PHE A 161 0.744 5.728 -10.521 1.00 0.00 N ATOM 99 CA PHE A 161 0.128 7.015 -10.833 1.00 0.00 C ATOM 100 C PHE A 161 -1.310 6.849 -11.329 1.00 0.00 C ATOM 101 O PHE A 161 -1.829 7.716 -12.031 1.00 0.00 O ATOM 102 CB PHE A 161 0.960 7.755 -11.884 1.00 0.00 C ATOM 103 CG PHE A 161 0.464 9.144 -12.178 1.00 0.00 C ATOM 104 CD1 PHE A 161 0.096 9.995 -11.148 1.00 0.00 C ATOM 105 CD2 PHE A 161 0.365 9.595 -13.484 1.00 0.00 C ATOM 106 CE1 PHE A 161 -0.360 11.273 -11.417 1.00 0.00 C ATOM 107 CE2 PHE A 161 -0.091 10.871 -13.758 1.00 0.00 C ATOM 108 CZ PHE A 161 -0.455 11.710 -12.724 1.00 0.00 C ATOM 0 H PHE A 161 1.404 5.400 -11.226 1.00 0.00 H new ATOM 0 HA PHE A 161 0.099 7.599 -9.913 1.00 0.00 H new ATOM 0 HB2 PHE A 161 1.993 7.812 -11.542 1.00 0.00 H new ATOM 0 HB3 PHE A 161 0.961 7.176 -12.807 1.00 0.00 H new ATOM 0 HD1 PHE A 161 0.166 9.657 -10.125 1.00 0.00 H new ATOM 0 HD2 PHE A 161 0.647 8.943 -14.297 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -0.641 11.928 -10.606 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -0.162 11.211 -14.781 1.00 0.00 H new ATOM 0 HZ PHE A 161 -0.813 12.706 -12.937 1.00 0.00 H new ATOM 118 N PHE A 162 -1.952 5.742 -10.964 1.00 0.00 N ATOM 119 CA PHE A 162 -3.327 5.489 -11.386 1.00 0.00 C ATOM 120 C PHE A 162 -3.952 4.316 -10.636 1.00 0.00 C ATOM 121 O PHE A 162 -5.162 4.102 -10.727 1.00 0.00 O ATOM 122 CB PHE A 162 -3.391 5.208 -12.883 1.00 0.00 C ATOM 123 CG PHE A 162 -3.467 6.447 -13.729 1.00 0.00 C ATOM 124 CD1 PHE A 162 -4.568 7.284 -13.658 1.00 0.00 C ATOM 125 CD2 PHE A 162 -2.435 6.774 -14.596 1.00 0.00 C ATOM 126 CE1 PHE A 162 -4.640 8.425 -14.434 1.00 0.00 C ATOM 127 CE2 PHE A 162 -2.502 7.913 -15.375 1.00 0.00 C ATOM 128 CZ PHE A 162 -3.606 8.740 -15.294 1.00 0.00 C ATOM 0 H PHE A 162 -1.546 5.010 -10.381 1.00 0.00 H new ATOM 0 HA PHE A 162 -3.894 6.391 -11.153 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -2.511 4.634 -13.174 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -4.261 4.584 -13.089 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -5.380 7.042 -12.988 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -1.570 6.131 -14.663 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -5.504 9.070 -14.368 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -1.692 8.157 -16.047 1.00 0.00 H new ATOM 0 HZ PHE A 162 -3.660 9.631 -15.902 1.00 0.00 H new ATOM 138 N LEU A 163 -3.152 3.562 -9.885 1.00 0.00 N ATOM 139 CA LEU A 163 -3.688 2.442 -9.134 1.00 0.00 C ATOM 140 C LEU A 163 -4.693 2.977 -8.134 1.00 0.00 C ATOM 141 O LEU A 163 -5.821 2.495 -8.042 1.00 0.00 O ATOM 142 CB LEU A 163 -2.568 1.688 -8.411 1.00 0.00 C ATOM 143 CG LEU A 163 -2.591 0.166 -8.578 1.00 0.00 C ATOM 144 CD1 LEU A 163 -1.537 -0.481 -7.692 1.00 0.00 C ATOM 145 CD2 LEU A 163 -3.974 -0.390 -8.259 1.00 0.00 C ATOM 0 H LEU A 163 -2.147 3.707 -9.784 1.00 0.00 H new ATOM 0 HA LEU A 163 -4.172 1.742 -9.814 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -1.609 2.062 -8.771 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -2.623 1.921 -7.348 1.00 0.00 H new ATOM 0 HG LEU A 163 -2.361 -0.069 -9.617 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -1.566 -1.563 -7.822 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -0.551 -0.109 -7.969 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -1.738 -0.236 -6.649 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -3.969 -1.473 -8.384 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -4.236 -0.145 -7.230 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -4.708 0.049 -8.935 1.00 0.00 H new ATOM 157 N PHE A 164 -4.275 4.006 -7.407 1.00 0.00 N ATOM 158 CA PHE A 164 -5.135 4.651 -6.428 1.00 0.00 C ATOM 159 C PHE A 164 -5.634 3.670 -5.361 1.00 0.00 C ATOM 160 O PHE A 164 -6.365 4.059 -4.451 1.00 0.00 O ATOM 161 CB PHE A 164 -6.318 5.297 -7.153 1.00 0.00 C ATOM 162 CG PHE A 164 -6.696 6.644 -6.605 1.00 0.00 C ATOM 163 CD1 PHE A 164 -5.725 7.593 -6.330 1.00 0.00 C ATOM 164 CD2 PHE A 164 -8.024 6.960 -6.364 1.00 0.00 C ATOM 165 CE1 PHE A 164 -6.070 8.833 -5.826 1.00 0.00 C ATOM 166 CE2 PHE A 164 -8.375 8.197 -5.860 1.00 0.00 C ATOM 167 CZ PHE A 164 -7.397 9.135 -5.590 1.00 0.00 C ATOM 0 H PHE A 164 -3.342 4.411 -7.479 1.00 0.00 H new ATOM 0 HA PHE A 164 -4.552 5.412 -5.909 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -6.073 5.400 -8.210 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -7.180 4.633 -7.088 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -4.686 7.361 -6.512 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -8.793 6.231 -6.573 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -5.303 9.564 -5.617 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -9.413 8.431 -5.677 1.00 0.00 H new ATOM 0 HZ PHE A 164 -7.670 10.103 -5.195 1.00 0.00 H new ATOM 177 N LEU A 165 -5.240 2.402 -5.474 1.00 0.00 N ATOM 178 CA LEU A 165 -5.651 1.385 -4.516 1.00 0.00 C ATOM 179 C LEU A 165 -4.970 1.573 -3.179 1.00 0.00 C ATOM 180 O LEU A 165 -5.553 1.297 -2.130 1.00 0.00 O ATOM 181 CB LEU A 165 -5.310 -0.012 -5.026 1.00 0.00 C ATOM 182 CG LEU A 165 -6.513 -0.902 -5.337 1.00 0.00 C ATOM 183 CD1 LEU A 165 -7.304 -1.193 -4.071 1.00 0.00 C ATOM 184 CD2 LEU A 165 -7.401 -0.250 -6.385 1.00 0.00 C ATOM 0 H LEU A 165 -4.637 2.058 -6.221 1.00 0.00 H new ATOM 0 HA LEU A 165 -6.729 1.490 -4.394 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -4.707 0.085 -5.929 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -4.691 -0.512 -4.281 1.00 0.00 H new ATOM 0 HG LEU A 165 -6.147 -1.848 -5.737 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -8.156 -1.828 -4.312 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -6.664 -1.703 -3.351 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -7.659 -0.257 -3.641 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -8.253 -0.897 -6.594 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -7.758 0.710 -6.013 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -6.830 -0.095 -7.300 1.00 0.00 H new ATOM 196 N LEU A 166 -3.712 1.989 -3.217 1.00 0.00 N ATOM 197 CA LEU A 166 -2.957 2.135 -1.992 1.00 0.00 C ATOM 198 C LEU A 166 -1.760 3.084 -2.145 1.00 0.00 C ATOM 199 O LEU A 166 -0.681 2.690 -2.577 1.00 0.00 O ATOM 200 CB LEU A 166 -2.530 0.731 -1.532 1.00 0.00 C ATOM 201 CG LEU A 166 -1.361 0.069 -2.285 1.00 0.00 C ATOM 202 CD1 LEU A 166 -1.415 0.369 -3.778 1.00 0.00 C ATOM 203 CD2 LEU A 166 -0.023 0.482 -1.688 1.00 0.00 C ATOM 0 H LEU A 166 -3.204 2.226 -4.069 1.00 0.00 H new ATOM 0 HA LEU A 166 -3.585 2.599 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -2.263 0.788 -0.477 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -3.396 0.073 -1.607 1.00 0.00 H new ATOM 0 HG LEU A 166 -1.462 -1.010 -2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.575 -0.114 -4.277 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -2.349 -0.010 -4.192 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -1.359 1.446 -3.935 1.00 0.00 H new ATOM 0 HD21 LEU A 166 0.785 0.000 -2.238 1.00 0.00 H new ATOM 0 HD22 LEU A 166 0.087 1.564 -1.755 1.00 0.00 H new ATOM 0 HD23 LEU A 166 0.018 0.177 -0.642 1.00 0.00 H new ATOM 215 N PRO A 167 -1.947 4.369 -1.790 1.00 0.00 N ATOM 216 CA PRO A 167 -0.884 5.369 -1.890 1.00 0.00 C ATOM 217 C PRO A 167 0.296 5.119 -0.947 1.00 0.00 C ATOM 218 O PRO A 167 1.421 5.512 -1.258 1.00 0.00 O ATOM 219 CB PRO A 167 -1.576 6.695 -1.551 1.00 0.00 C ATOM 220 CG PRO A 167 -2.840 6.333 -0.847 1.00 0.00 C ATOM 221 CD PRO A 167 -3.210 4.939 -1.283 1.00 0.00 C ATOM 0 HA PRO A 167 -0.437 5.350 -2.884 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -0.941 7.315 -0.918 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.783 7.269 -2.454 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -2.704 6.375 0.234 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -3.634 7.037 -1.096 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -3.605 4.354 -0.453 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -3.978 4.955 -2.056 1.00 0.00 H new ATOM 229 N PRO A 168 0.082 4.479 0.219 1.00 0.00 N ATOM 230 CA PRO A 168 1.155 4.220 1.169 1.00 0.00 C ATOM 231 C PRO A 168 1.808 2.855 0.965 1.00 0.00 C ATOM 232 O PRO A 168 1.345 1.847 1.496 1.00 0.00 O ATOM 233 CB PRO A 168 0.401 4.272 2.484 1.00 0.00 C ATOM 234 CG PRO A 168 -0.896 3.611 2.169 1.00 0.00 C ATOM 235 CD PRO A 168 -1.207 3.968 0.734 1.00 0.00 C ATOM 0 HA PRO A 168 1.985 4.922 1.086 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.937 3.747 3.275 1.00 0.00 H new ATOM 0 HB3 PRO A 168 0.257 5.298 2.823 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.824 2.531 2.296 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.684 3.959 2.837 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.549 3.101 0.170 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.992 4.721 0.669 1.00 0.00 H new ATOM 243 N ILE A 169 2.887 2.838 0.191 1.00 0.00 N ATOM 244 CA ILE A 169 3.615 1.606 -0.095 1.00 0.00 C ATOM 245 C ILE A 169 4.451 1.166 1.102 1.00 0.00 C ATOM 246 O ILE A 169 4.647 -0.024 1.337 1.00 0.00 O ATOM 247 CB ILE A 169 4.533 1.787 -1.323 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.664 0.470 -2.089 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.907 2.312 -0.917 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.888 0.653 -3.574 1.00 0.00 C ATOM 0 H ILE A 169 3.279 3.669 -0.252 1.00 0.00 H new ATOM 0 HA ILE A 169 2.876 0.834 -0.308 1.00 0.00 H new ATOM 0 HB ILE A 169 4.075 2.528 -1.978 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.493 -0.102 -1.673 1.00 0.00 H new ATOM 0 HG13 ILE A 169 3.761 -0.121 -1.936 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.529 2.428 -1.805 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.796 3.277 -0.423 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.379 1.606 -0.233 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.972 -0.323 -4.052 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.047 1.197 -4.004 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.807 1.217 -3.737 1.00 0.00 H new ATOM 262 N ILE A 170 4.947 2.147 1.839 1.00 0.00 N ATOM 263 CA ILE A 170 5.782 1.892 3.009 1.00 0.00 C ATOM 264 C ILE A 170 4.983 1.234 4.128 1.00 0.00 C ATOM 265 O ILE A 170 5.501 0.385 4.854 1.00 0.00 O ATOM 266 CB ILE A 170 6.415 3.194 3.539 1.00 0.00 C ATOM 267 CG1 ILE A 170 7.182 3.904 2.422 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.332 2.903 4.717 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.391 5.010 1.758 1.00 0.00 C ATOM 0 H ILE A 170 4.786 3.136 1.648 1.00 0.00 H new ATOM 0 HA ILE A 170 6.573 1.214 2.690 1.00 0.00 H new ATOM 0 HB ILE A 170 5.617 3.852 3.883 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.102 4.321 2.832 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.472 3.172 1.668 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.769 3.835 5.077 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.758 2.438 5.519 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.127 2.228 4.401 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.995 5.470 0.976 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.484 4.595 1.319 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.124 5.762 2.500 1.00 0.00 H new ATOM 281 N LEU A 171 3.715 1.608 4.258 1.00 0.00 N ATOM 282 CA LEU A 171 2.863 1.020 5.281 1.00 0.00 C ATOM 283 C LEU A 171 2.645 -0.452 4.967 1.00 0.00 C ATOM 284 O LEU A 171 3.022 -1.332 5.742 1.00 0.00 O ATOM 285 CB LEU A 171 1.517 1.748 5.348 1.00 0.00 C ATOM 286 CG LEU A 171 1.455 2.908 6.344 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.713 4.232 5.640 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.107 2.933 7.050 1.00 0.00 C ATOM 0 H LEU A 171 3.259 2.309 3.673 1.00 0.00 H new ATOM 0 HA LEU A 171 3.352 1.119 6.250 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.278 2.129 4.355 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.743 1.025 5.607 1.00 0.00 H new ATOM 0 HG LEU A 171 2.233 2.760 7.092 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.665 5.045 6.365 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.701 4.213 5.181 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.958 4.388 4.869 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.081 3.764 7.755 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.687 3.056 6.314 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -0.039 1.996 7.588 1.00 0.00 H new ATOM 300 N ASP A 172 2.055 -0.706 3.804 1.00 0.00 N ATOM 301 CA ASP A 172 1.800 -2.063 3.343 1.00 0.00 C ATOM 302 C ASP A 172 3.081 -2.724 2.826 1.00 0.00 C ATOM 303 O ASP A 172 3.042 -3.848 2.323 1.00 0.00 O ATOM 304 CB ASP A 172 0.732 -2.069 2.247 1.00 0.00 C ATOM 305 CG ASP A 172 0.983 -1.020 1.182 1.00 0.00 C ATOM 306 OD1 ASP A 172 2.071 -1.041 0.571 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.087 -0.179 0.960 1.00 0.00 O ATOM 0 H ASP A 172 1.742 0.019 3.159 1.00 0.00 H new ATOM 0 HA ASP A 172 1.437 -2.637 4.195 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.700 -3.054 1.781 1.00 0.00 H new ATOM 0 HB3 ASP A 172 -0.246 -1.898 2.697 1.00 0.00 H new ATOM 312 N ALA A 173 4.217 -2.033 2.952 1.00 0.00 N ATOM 313 CA ALA A 173 5.486 -2.581 2.495 1.00 0.00 C ATOM 314 C ALA A 173 5.921 -3.698 3.432 1.00 0.00 C ATOM 315 O ALA A 173 5.907 -4.874 3.067 1.00 0.00 O ATOM 316 CB ALA A 173 6.552 -1.497 2.438 1.00 0.00 C ATOM 0 H ALA A 173 4.279 -1.102 3.363 1.00 0.00 H new ATOM 0 HA ALA A 173 5.356 -2.981 1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.492 -1.929 2.094 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.238 -0.714 1.748 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.691 -1.070 3.431 1.00 0.00 H new ATOM 322 N GLY A 174 6.270 -3.320 4.654 1.00 0.00 N ATOM 323 CA GLY A 174 6.662 -4.295 5.650 1.00 0.00 C ATOM 324 C GLY A 174 5.546 -4.532 6.651 1.00 0.00 C ATOM 325 O GLY A 174 5.575 -5.497 7.413 1.00 0.00 O ATOM 0 H GLY A 174 6.288 -2.352 4.974 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.922 -5.234 5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.555 -3.949 6.171 1.00 0.00 H new ATOM 329 N TYR A 175 4.551 -3.641 6.636 1.00 0.00 N ATOM 330 CA TYR A 175 3.400 -3.735 7.528 1.00 0.00 C ATOM 331 C TYR A 175 3.775 -3.376 8.970 1.00 0.00 C ATOM 332 O TYR A 175 3.140 -2.521 9.587 1.00 0.00 O ATOM 333 CB TYR A 175 2.781 -5.143 7.454 1.00 0.00 C ATOM 334 CG TYR A 175 2.800 -5.913 8.758 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.934 -5.586 9.793 1.00 0.00 C ATOM 336 CD2 TYR A 175 3.684 -6.968 8.951 1.00 0.00 C ATOM 337 CE1 TYR A 175 1.948 -6.285 10.984 1.00 0.00 C ATOM 338 CE2 TYR A 175 3.705 -7.672 10.140 1.00 0.00 C ATOM 339 CZ TYR A 175 2.835 -7.327 11.152 1.00 0.00 C ATOM 340 OH TYR A 175 2.852 -8.024 12.338 1.00 0.00 O ATOM 0 H TYR A 175 4.523 -2.839 6.007 1.00 0.00 H new ATOM 0 HA TYR A 175 2.657 -3.010 7.197 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.749 -5.054 7.116 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.315 -5.720 6.699 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.237 -4.771 9.664 1.00 0.00 H new ATOM 0 HD2 TYR A 175 4.365 -7.242 8.159 1.00 0.00 H new ATOM 0 HE1 TYR A 175 1.268 -6.017 11.779 1.00 0.00 H new ATOM 0 HE2 TYR A 175 4.399 -8.488 10.276 1.00 0.00 H new ATOM 0 HH TYR A 175 3.334 -7.505 13.016 1.00 0.00 H new ATOM 350 N PHE A 176 4.798 -4.037 9.508 1.00 0.00 N ATOM 351 CA PHE A 176 5.230 -3.784 10.878 1.00 0.00 C ATOM 352 C PHE A 176 6.356 -2.752 10.933 1.00 0.00 C ATOM 353 O PHE A 176 7.072 -2.660 11.930 1.00 0.00 O ATOM 354 CB PHE A 176 5.693 -5.087 11.533 1.00 0.00 C ATOM 355 CG PHE A 176 5.738 -5.022 13.032 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.593 -5.238 13.781 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.924 -4.746 13.693 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.630 -5.180 15.162 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.968 -4.686 15.073 1.00 0.00 C ATOM 360 CZ PHE A 176 5.819 -4.904 15.808 1.00 0.00 C ATOM 0 H PHE A 176 5.340 -4.748 9.018 1.00 0.00 H new ATOM 0 HA PHE A 176 4.376 -3.382 11.424 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.024 -5.893 11.232 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.685 -5.340 11.158 1.00 0.00 H new ATOM 0 HD1 PHE A 176 3.661 -5.454 13.281 1.00 0.00 H new ATOM 0 HD2 PHE A 176 7.825 -4.576 13.123 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.730 -5.350 15.735 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.899 -4.469 15.576 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.850 -4.859 16.887 1.00 0.00 H new ATOM 370 N LEU A 177 6.506 -1.973 9.865 1.00 0.00 N ATOM 371 CA LEU A 177 7.546 -0.949 9.815 1.00 0.00 C ATOM 372 C LEU A 177 7.050 0.373 10.402 1.00 0.00 C ATOM 373 O LEU A 177 7.739 0.992 11.213 1.00 0.00 O ATOM 374 CB LEU A 177 8.028 -0.734 8.379 1.00 0.00 C ATOM 375 CG LEU A 177 8.117 -1.998 7.525 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.719 -1.679 6.166 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.934 -3.067 8.235 1.00 0.00 C ATOM 0 H LEU A 177 5.925 -2.030 9.028 1.00 0.00 H new ATOM 0 HA LEU A 177 8.383 -1.301 10.418 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.355 -0.030 7.889 1.00 0.00 H new ATOM 0 HB3 LEU A 177 9.012 -0.266 8.409 1.00 0.00 H new ATOM 0 HG LEU A 177 7.109 -2.383 7.373 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.775 -2.590 5.570 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.093 -0.948 5.653 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.720 -1.270 6.299 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.986 -3.959 7.611 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.941 -2.693 8.418 1.00 0.00 H new ATOM 0 HD23 LEU A 177 8.461 -3.315 9.185 1.00 0.00 H new ATOM 389 N PRO A 178 5.848 0.831 10.004 1.00 0.00 N ATOM 390 CA PRO A 178 5.279 2.088 10.504 1.00 0.00 C ATOM 391 C PRO A 178 5.130 2.094 12.022 1.00 0.00 C ATOM 392 O PRO A 178 5.066 3.155 12.644 1.00 0.00 O ATOM 393 CB PRO A 178 3.903 2.160 9.834 1.00 0.00 C ATOM 394 CG PRO A 178 4.005 1.266 8.647 1.00 0.00 C ATOM 395 CD PRO A 178 4.949 0.169 9.041 1.00 0.00 C ATOM 0 HA PRO A 178 5.921 2.939 10.275 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.116 1.828 10.512 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.660 3.181 9.539 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.029 0.863 8.376 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.378 1.810 7.779 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.423 -0.672 9.493 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.495 -0.221 8.182 1.00 0.00 H new ATOM 403 N LEU A 179 5.077 0.905 12.615 1.00 0.00 N ATOM 404 CA LEU A 179 4.936 0.779 14.061 1.00 0.00 C ATOM 405 C LEU A 179 6.163 1.335 14.774 1.00 0.00 C ATOM 406 O LEU A 179 6.059 2.253 15.587 1.00 0.00 O ATOM 407 CB LEU A 179 4.726 -0.686 14.448 1.00 0.00 C ATOM 408 CG LEU A 179 3.294 -1.198 14.286 1.00 0.00 C ATOM 409 CD1 LEU A 179 2.355 -0.459 15.224 1.00 0.00 C ATOM 410 CD2 LEU A 179 2.838 -1.048 12.843 1.00 0.00 C ATOM 0 H LEU A 179 5.130 0.016 12.117 1.00 0.00 H new ATOM 0 HA LEU A 179 4.065 1.356 14.370 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.388 -1.305 13.842 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.028 -0.819 15.487 1.00 0.00 H new ATOM 0 HG LEU A 179 3.273 -2.256 14.545 1.00 0.00 H new ATOM 0 HD11 LEU A 179 1.341 -0.836 15.095 1.00 0.00 H new ATOM 0 HD12 LEU A 179 2.672 -0.616 16.255 1.00 0.00 H new ATOM 0 HD13 LEU A 179 2.377 0.607 14.996 1.00 0.00 H new ATOM 0 HD21 LEU A 179 1.817 -1.417 12.744 1.00 0.00 H new ATOM 0 HD22 LEU A 179 2.873 0.003 12.558 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.496 -1.623 12.192 1.00 0.00 H new ATOM 422 N ARG A 180 7.324 0.770 14.463 1.00 0.00 N ATOM 423 CA ARG A 180 8.574 1.208 15.072 1.00 0.00 C ATOM 424 C ARG A 180 9.200 2.346 14.274 1.00 0.00 C ATOM 425 O ARG A 180 10.422 2.506 14.256 1.00 0.00 O ATOM 426 CB ARG A 180 9.552 0.036 15.173 1.00 0.00 C ATOM 427 CG ARG A 180 9.126 -1.024 16.178 1.00 0.00 C ATOM 428 CD ARG A 180 8.849 -0.417 17.546 1.00 0.00 C ATOM 429 NE ARG A 180 7.448 -0.036 17.703 1.00 0.00 N ATOM 430 CZ ARG A 180 7.013 0.832 18.615 1.00 0.00 C ATOM 431 NH1 ARG A 180 7.867 1.409 19.451 1.00 0.00 N ATOM 432 NH2 ARG A 180 5.722 1.123 18.690 1.00 0.00 N ATOM 0 H ARG A 180 7.426 0.008 13.793 1.00 0.00 H new ATOM 0 HA ARG A 180 8.353 1.575 16.075 1.00 0.00 H new ATOM 0 HB2 ARG A 180 9.656 -0.426 14.191 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.535 0.416 15.452 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.232 -1.531 15.816 1.00 0.00 H new ATOM 0 HG3 ARG A 180 9.907 -1.779 16.265 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.119 -1.134 18.322 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.481 0.460 17.688 1.00 0.00 H new ATOM 0 HE ARG A 180 6.762 -0.459 17.078 1.00 0.00 H new ATOM 0 HH11 ARG A 180 8.861 1.189 19.397 1.00 0.00 H new ATOM 0 HH12 ARG A 180 7.529 2.073 20.148 1.00 0.00 H new ATOM 0 HH21 ARG A 180 5.062 0.682 18.049 1.00 0.00 H new ATOM 0 HH22 ARG A 180 5.389 1.788 19.388 1.00 0.00 H new HETATM 446 N HSL A 181 8.309 3.155 13.594 1.00 0.00 N HETATM 447 CA HSL A 181 8.742 4.280 12.791 1.00 0.00 C HETATM 448 C HSL A 181 8.195 5.602 13.312 1.00 0.00 C HETATM 449 O HSL A 181 8.553 6.206 14.294 1.00 0.00 O HETATM 450 CB HSL A 181 8.242 4.246 11.355 1.00 0.00 C HETATM 451 CG HSL A 181 7.007 5.130 11.426 1.00 0.00 C HETATM 452 OD HSL A 181 7.219 6.022 12.491 1.00 0.00 O HETATM 0 HG3 HSL A 181 6.861 5.670 10.490 1.00 0.00 H new HETATM 0 HG2 HSL A 181 6.111 4.533 11.592 1.00 0.00 H new HETATM 0 HB3 HSL A 181 8.982 4.636 10.656 1.00 0.00 H new HETATM 0 HB2 HSL A 181 8.000 3.234 11.032 1.00 0.00 H new HETATM 0 HA HSL A 181 9.828 4.204 12.843 1.00 0.00 H new TER 459 HSL A 181