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= -4.11! C(o=-4.1!,f=-2.3!) USER MOD Single : A 158 SER OG : rot -160:sc= -2.66! USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -13.287 -6.606 -6.798 1.00 0.00 N ATOM 2 CA PHE A 155 -11.935 -6.510 -7.412 1.00 0.00 C ATOM 3 C PHE A 155 -11.078 -5.453 -6.736 1.00 0.00 C ATOM 4 O PHE A 155 -9.886 -5.331 -7.018 1.00 0.00 O ATOM 5 CB PHE A 155 -12.097 -6.186 -8.894 1.00 0.00 C ATOM 6 CG PHE A 155 -11.908 -7.372 -9.795 1.00 0.00 C ATOM 7 CD1 PHE A 155 -12.537 -8.576 -9.519 1.00 0.00 C ATOM 8 CD2 PHE A 155 -11.103 -7.282 -10.918 1.00 0.00 C ATOM 9 CE1 PHE A 155 -12.365 -9.668 -10.348 1.00 0.00 C ATOM 10 CE2 PHE A 155 -10.926 -8.371 -11.750 1.00 0.00 C ATOM 11 CZ PHE A 155 -11.558 -9.566 -11.465 1.00 0.00 C ATOM 0 HA PHE A 155 -11.425 -7.465 -7.283 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -13.091 -5.770 -9.059 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -11.378 -5.414 -9.169 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -13.168 -8.661 -8.647 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -10.608 -6.350 -11.146 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -12.861 -10.601 -10.123 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -10.294 -8.288 -12.622 1.00 0.00 H new ATOM 0 HZ PHE A 155 -11.422 -10.419 -12.114 1.00 0.00 H new ATOM 23 N LEU A 156 -11.692 -4.692 -5.847 1.00 0.00 N ATOM 24 CA LEU A 156 -10.995 -3.642 -5.125 1.00 0.00 C ATOM 25 C LEU A 156 -10.184 -2.757 -6.074 1.00 0.00 C ATOM 26 O LEU A 156 -10.427 -2.742 -7.281 1.00 0.00 O ATOM 27 CB LEU A 156 -10.093 -4.244 -4.040 1.00 0.00 C ATOM 28 CG LEU A 156 -8.789 -4.876 -4.537 1.00 0.00 C ATOM 29 CD1 LEU A 156 -7.643 -4.545 -3.594 1.00 0.00 C ATOM 30 CD2 LEU A 156 -8.947 -6.383 -4.677 1.00 0.00 C ATOM 0 H LEU A 156 -12.679 -4.783 -5.607 1.00 0.00 H new ATOM 0 HA LEU A 156 -11.743 -3.012 -4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -9.846 -3.461 -3.323 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -10.661 -5.002 -3.501 1.00 0.00 H new ATOM 0 HG LEU A 156 -8.557 -4.462 -5.518 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -6.725 -5.002 -3.963 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -7.515 -3.464 -3.543 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -7.867 -4.932 -2.600 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -8.011 -6.816 -5.031 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -9.202 -6.814 -3.709 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -9.741 -6.601 -5.392 1.00 0.00 H new ATOM 42 N GLN A 157 -9.223 -2.021 -5.523 1.00 0.00 N ATOM 43 CA GLN A 157 -8.385 -1.137 -6.327 1.00 0.00 C ATOM 44 C GLN A 157 -7.212 -0.605 -5.512 1.00 0.00 C ATOM 45 O GLN A 157 -7.326 0.415 -4.832 1.00 0.00 O ATOM 46 CB GLN A 157 -9.214 0.029 -6.869 1.00 0.00 C ATOM 47 CG GLN A 157 -8.412 1.006 -7.715 1.00 0.00 C ATOM 48 CD GLN A 157 -9.157 2.301 -7.973 1.00 0.00 C ATOM 49 OE1 GLN A 157 -9.316 2.721 -9.119 1.00 0.00 O ATOM 50 NE2 GLN A 157 -9.618 2.943 -6.906 1.00 0.00 N ATOM 0 H GLN A 157 -9.006 -2.019 -4.526 1.00 0.00 H new ATOM 0 HA GLN A 157 -7.989 -1.714 -7.162 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -10.035 -0.367 -7.467 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -9.659 0.567 -6.032 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -7.470 1.227 -7.213 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -8.164 0.538 -8.668 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -9.464 2.559 -5.974 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -10.126 3.820 -7.019 1.00 0.00 H new ATOM 59 N SER A 158 -6.082 -1.302 -5.586 1.00 0.00 N ATOM 60 CA SER A 158 -4.880 -0.903 -4.857 1.00 0.00 C ATOM 61 C SER A 158 -5.201 -0.582 -3.400 1.00 0.00 C ATOM 62 O SER A 158 -5.252 0.583 -3.005 1.00 0.00 O ATOM 63 CB SER A 158 -4.228 0.307 -5.530 1.00 0.00 C ATOM 64 OG SER A 158 -5.172 1.035 -6.297 1.00 0.00 O ATOM 0 H SER A 158 -5.972 -2.148 -6.145 1.00 0.00 H new ATOM 0 HA SER A 158 -4.182 -1.740 -4.876 1.00 0.00 H new ATOM 0 HB2 SER A 158 -3.792 0.957 -4.772 1.00 0.00 H new ATOM 0 HB3 SER A 158 -3.412 -0.026 -6.172 1.00 0.00 H new ATOM 0 HG SER A 158 -4.702 1.591 -6.953 1.00 0.00 H new ATOM 70 N ASP A 159 -5.416 -1.626 -2.603 1.00 0.00 N ATOM 71 CA ASP A 159 -5.734 -1.467 -1.185 1.00 0.00 C ATOM 72 C ASP A 159 -7.174 -1.005 -0.993 1.00 0.00 C ATOM 73 O ASP A 159 -7.970 -1.684 -0.347 1.00 0.00 O ATOM 74 CB ASP A 159 -4.773 -0.474 -0.526 1.00 0.00 C ATOM 75 CG ASP A 159 -4.343 -0.919 0.859 1.00 0.00 C ATOM 76 OD1 ASP A 159 -5.223 -1.074 1.732 1.00 0.00 O ATOM 77 OD2 ASP A 159 -3.128 -1.112 1.070 1.00 0.00 O ATOM 0 H ASP A 159 -5.376 -2.596 -2.916 1.00 0.00 H new ATOM 0 HA ASP A 159 -5.619 -2.440 -0.708 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -3.892 -0.353 -1.156 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -5.253 0.502 -0.458 1.00 0.00 H new ATOM 82 N VAL A 160 -7.496 0.161 -1.552 1.00 0.00 N ATOM 83 CA VAL A 160 -8.838 0.737 -1.451 1.00 0.00 C ATOM 84 C VAL A 160 -8.988 1.549 -0.163 1.00 0.00 C ATOM 85 O VAL A 160 -9.442 2.692 -0.191 1.00 0.00 O ATOM 86 CB VAL A 160 -9.951 -0.347 -1.553 1.00 0.00 C ATOM 87 CG1 VAL A 160 -10.617 -0.620 -0.208 1.00 0.00 C ATOM 88 CG2 VAL A 160 -10.990 0.060 -2.588 1.00 0.00 C ATOM 0 H VAL A 160 -6.839 0.731 -2.085 1.00 0.00 H new ATOM 0 HA VAL A 160 -8.963 1.408 -2.301 1.00 0.00 H new ATOM 0 HB VAL A 160 -9.473 -1.274 -1.869 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -11.386 -1.383 -0.331 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -9.869 -0.970 0.504 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -11.072 0.297 0.165 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -11.762 -0.707 -2.649 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -11.442 1.008 -2.296 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -10.511 0.171 -3.561 1.00 0.00 H new ATOM 98 N PHE A 161 -8.594 0.953 0.960 1.00 0.00 N ATOM 99 CA PHE A 161 -8.674 1.621 2.256 1.00 0.00 C ATOM 100 C PHE A 161 -7.553 2.650 2.436 1.00 0.00 C ATOM 101 O PHE A 161 -7.170 2.959 3.563 1.00 0.00 O ATOM 102 CB PHE A 161 -8.617 0.589 3.386 1.00 0.00 C ATOM 103 CG PHE A 161 -9.505 0.917 4.555 1.00 0.00 C ATOM 104 CD1 PHE A 161 -9.724 2.233 4.933 1.00 0.00 C ATOM 105 CD2 PHE A 161 -10.121 -0.094 5.277 1.00 0.00 C ATOM 106 CE1 PHE A 161 -10.539 2.534 6.008 1.00 0.00 C ATOM 107 CE2 PHE A 161 -10.937 0.202 6.352 1.00 0.00 C ATOM 108 CZ PHE A 161 -11.146 1.517 6.718 1.00 0.00 C ATOM 0 H PHE A 161 -8.215 0.007 0.998 1.00 0.00 H new ATOM 0 HA PHE A 161 -9.625 2.152 2.293 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -8.900 -0.386 2.989 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -7.588 0.504 3.736 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -9.252 3.032 4.381 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -9.961 -1.124 4.996 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -10.701 3.563 6.292 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -11.411 -0.595 6.906 1.00 0.00 H new ATOM 0 HZ PHE A 161 -11.783 1.750 7.558 1.00 0.00 H new ATOM 118 N PHE A 162 -7.033 3.177 1.326 1.00 0.00 N ATOM 119 CA PHE A 162 -5.956 4.167 1.374 1.00 0.00 C ATOM 120 C PHE A 162 -5.756 4.851 0.023 1.00 0.00 C ATOM 121 O PHE A 162 -5.247 5.971 -0.039 1.00 0.00 O ATOM 122 CB PHE A 162 -4.646 3.521 1.791 1.00 0.00 C ATOM 123 CG PHE A 162 -4.588 3.123 3.238 1.00 0.00 C ATOM 124 CD1 PHE A 162 -4.698 4.077 4.237 1.00 0.00 C ATOM 125 CD2 PHE A 162 -4.425 1.795 3.597 1.00 0.00 C ATOM 126 CE1 PHE A 162 -4.645 3.712 5.569 1.00 0.00 C ATOM 127 CE2 PHE A 162 -4.372 1.425 4.928 1.00 0.00 C ATOM 128 CZ PHE A 162 -4.482 2.385 5.915 1.00 0.00 C ATOM 0 H PHE A 162 -7.340 2.935 0.384 1.00 0.00 H new ATOM 0 HA PHE A 162 -6.251 4.915 2.110 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -4.478 2.637 1.176 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -3.830 4.214 1.583 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -4.826 5.116 3.972 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -4.338 1.041 2.829 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -4.731 4.464 6.339 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -4.245 0.386 5.196 1.00 0.00 H new ATOM 0 HZ PHE A 162 -4.441 2.098 6.955 1.00 0.00 H new ATOM 138 N LEU A 163 -6.184 4.198 -1.059 1.00 0.00 N ATOM 139 CA LEU A 163 -6.075 4.779 -2.397 1.00 0.00 C ATOM 140 C LEU A 163 -6.925 6.043 -2.482 1.00 0.00 C ATOM 141 O LEU A 163 -7.007 6.700 -3.519 1.00 0.00 O ATOM 142 CB LEU A 163 -6.565 3.783 -3.432 1.00 0.00 C ATOM 143 CG LEU A 163 -6.080 4.035 -4.861 1.00 0.00 C ATOM 144 CD1 LEU A 163 -4.646 3.555 -5.027 1.00 0.00 C ATOM 145 CD2 LEU A 163 -6.996 3.350 -5.865 1.00 0.00 C ATOM 0 H LEU A 163 -6.608 3.270 -1.035 1.00 0.00 H new ATOM 0 HA LEU A 163 -5.031 5.025 -2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -6.250 2.784 -3.129 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -7.655 3.788 -3.429 1.00 0.00 H new ATOM 0 HG LEU A 163 -6.107 5.108 -5.052 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -4.316 3.741 -6.049 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -4.000 4.093 -4.333 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -4.593 2.487 -4.818 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -6.635 3.540 -6.876 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -7.002 2.276 -5.678 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -8.008 3.742 -5.761 1.00 0.00 H new ATOM 157 N PHE A 164 -7.561 6.344 -1.364 1.00 0.00 N ATOM 158 CA PHE A 164 -8.439 7.488 -1.215 1.00 0.00 C ATOM 159 C PHE A 164 -7.657 8.807 -1.124 1.00 0.00 C ATOM 160 O PHE A 164 -8.237 9.859 -0.859 1.00 0.00 O ATOM 161 CB PHE A 164 -9.252 7.272 0.062 1.00 0.00 C ATOM 162 CG PHE A 164 -10.060 8.464 0.496 1.00 0.00 C ATOM 163 CD1 PHE A 164 -11.297 8.722 -0.072 1.00 0.00 C ATOM 164 CD2 PHE A 164 -9.581 9.323 1.471 1.00 0.00 C ATOM 165 CE1 PHE A 164 -12.041 9.817 0.325 1.00 0.00 C ATOM 166 CE2 PHE A 164 -10.321 10.419 1.873 1.00 0.00 C ATOM 167 CZ PHE A 164 -11.553 10.667 1.299 1.00 0.00 C ATOM 0 H PHE A 164 -7.478 5.785 -0.515 1.00 0.00 H new ATOM 0 HA PHE A 164 -9.084 7.567 -2.090 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -9.925 6.428 -0.089 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -8.572 6.997 0.868 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -11.684 8.061 -0.833 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -8.618 9.134 1.922 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -13.004 10.008 -0.126 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -9.937 11.081 2.635 1.00 0.00 H new ATOM 0 HZ PHE A 164 -12.133 11.523 1.611 1.00 0.00 H new ATOM 177 N LEU A 165 -6.346 8.752 -1.353 1.00 0.00 N ATOM 178 CA LEU A 165 -5.517 9.951 -1.295 1.00 0.00 C ATOM 179 C LEU A 165 -4.097 9.659 -1.764 1.00 0.00 C ATOM 180 O LEU A 165 -3.520 10.419 -2.542 1.00 0.00 O ATOM 181 CB LEU A 165 -5.484 10.511 0.127 1.00 0.00 C ATOM 182 CG LEU A 165 -5.805 12.001 0.245 1.00 0.00 C ATOM 183 CD1 LEU A 165 -7.303 12.235 0.125 1.00 0.00 C ATOM 184 CD2 LEU A 165 -5.281 12.556 1.560 1.00 0.00 C ATOM 0 H LEU A 165 -5.839 7.896 -1.579 1.00 0.00 H new ATOM 0 HA LEU A 165 -5.958 10.692 -1.962 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -6.194 9.953 0.737 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -4.494 10.334 0.548 1.00 0.00 H new ATOM 0 HG LEU A 165 -5.309 12.526 -0.571 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -7.513 13.301 0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -7.651 11.874 -0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -7.820 11.698 0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -5.518 13.618 1.627 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -5.748 12.027 2.390 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -4.200 12.422 1.607 1.00 0.00 H new ATOM 196 N LEU A 166 -3.535 8.558 -1.279 1.00 0.00 N ATOM 197 CA LEU A 166 -2.179 8.175 -1.644 1.00 0.00 C ATOM 198 C LEU A 166 -1.937 6.692 -1.362 1.00 0.00 C ATOM 199 O LEU A 166 -2.371 6.171 -0.335 1.00 0.00 O ATOM 200 CB LEU A 166 -1.174 9.030 -0.870 1.00 0.00 C ATOM 201 CG LEU A 166 -0.125 9.739 -1.730 1.00 0.00 C ATOM 202 CD1 LEU A 166 -0.795 10.650 -2.748 1.00 0.00 C ATOM 203 CD2 LEU A 166 0.832 10.533 -0.853 1.00 0.00 C ATOM 0 H LEU A 166 -3.997 7.917 -0.634 1.00 0.00 H new ATOM 0 HA LEU A 166 -2.047 8.343 -2.713 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -1.722 9.781 -0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -0.660 8.395 -0.148 1.00 0.00 H new ATOM 0 HG LEU A 166 0.446 8.983 -2.269 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.033 11.145 -3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -1.441 10.058 -3.396 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -1.391 11.400 -2.228 1.00 0.00 H new ATOM 0 HD21 LEU A 166 1.572 11.031 -1.480 1.00 0.00 H new ATOM 0 HD22 LEU A 166 0.274 11.279 -0.288 1.00 0.00 H new ATOM 0 HD23 LEU A 166 1.337 9.858 -0.162 1.00 0.00 H new ATOM 215 N PRO A 167 -1.241 5.990 -2.275 1.00 0.00 N ATOM 216 CA PRO A 167 -0.950 4.563 -2.112 1.00 0.00 C ATOM 217 C PRO A 167 0.077 4.304 -1.010 1.00 0.00 C ATOM 218 O PRO A 167 1.228 4.731 -1.112 1.00 0.00 O ATOM 219 CB PRO A 167 -0.383 4.159 -3.475 1.00 0.00 C ATOM 220 CG PRO A 167 0.192 5.416 -4.032 1.00 0.00 C ATOM 221 CD PRO A 167 -0.686 6.529 -3.531 1.00 0.00 C ATOM 0 HA PRO A 167 -1.834 3.997 -1.818 1.00 0.00 H new ATOM 0 HB2 PRO A 167 0.379 3.386 -3.374 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.161 3.757 -4.124 1.00 0.00 H new ATOM 0 HG2 PRO A 167 1.222 5.553 -3.703 1.00 0.00 H new ATOM 0 HG3 PRO A 167 0.206 5.390 -5.122 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -0.117 7.443 -3.359 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.472 6.773 -4.245 1.00 0.00 H new ATOM 229 N PRO A 168 -0.323 3.600 0.065 1.00 0.00 N ATOM 230 CA PRO A 168 0.573 3.293 1.183 1.00 0.00 C ATOM 231 C PRO A 168 1.550 2.168 0.854 1.00 0.00 C ATOM 232 O PRO A 168 1.329 1.013 1.217 1.00 0.00 O ATOM 233 CB PRO A 168 -0.389 2.861 2.289 1.00 0.00 C ATOM 234 CG PRO A 168 -1.553 2.278 1.564 1.00 0.00 C ATOM 235 CD PRO A 168 -1.677 3.050 0.276 1.00 0.00 C ATOM 0 HA PRO A 168 1.202 4.142 1.450 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.072 2.130 2.953 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.689 3.707 2.907 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.398 1.217 1.368 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.463 2.363 2.158 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.980 2.406 -0.549 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.423 3.841 0.354 1.00 0.00 H new ATOM 243 N ILE A 169 2.632 2.516 0.165 1.00 0.00 N ATOM 244 CA ILE A 169 3.646 1.542 -0.215 1.00 0.00 C ATOM 245 C ILE A 169 4.517 1.167 0.978 1.00 0.00 C ATOM 246 O ILE A 169 4.949 0.026 1.113 1.00 0.00 O ATOM 247 CB ILE A 169 4.536 2.089 -1.354 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.030 0.943 -2.239 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.714 2.889 -0.803 1.00 0.00 C ATOM 250 CD1 ILE A 169 3.921 0.240 -2.993 1.00 0.00 C ATOM 0 H ILE A 169 2.828 3.469 -0.142 1.00 0.00 H new ATOM 0 HA ILE A 169 3.128 0.650 -0.567 1.00 0.00 H new ATOM 0 HB ILE A 169 3.931 2.764 -1.960 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.754 1.333 -2.954 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.554 0.216 -1.619 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.320 3.260 -1.629 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.341 3.731 -0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.323 2.248 -0.165 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.344 -0.561 -3.600 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.208 -0.180 -2.283 1.00 0.00 H new ATOM 0 HD13 ILE A 169 3.411 0.954 -3.639 1.00 0.00 H new ATOM 262 N ILE A 170 4.772 2.152 1.827 1.00 0.00 N ATOM 263 CA ILE A 170 5.602 1.969 3.014 1.00 0.00 C ATOM 264 C ILE A 170 4.869 1.174 4.090 1.00 0.00 C ATOM 265 O ILE A 170 5.428 0.247 4.675 1.00 0.00 O ATOM 266 CB ILE A 170 6.037 3.324 3.606 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.450 4.295 2.495 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.177 3.128 4.595 1.00 0.00 C ATOM 269 CD1 ILE A 170 7.458 3.721 1.523 1.00 0.00 C ATOM 0 H ILE A 170 4.411 3.100 1.715 1.00 0.00 H new ATOM 0 HA ILE A 170 6.484 1.413 2.696 1.00 0.00 H new ATOM 0 HB ILE A 170 5.188 3.756 4.136 1.00 0.00 H new ATOM 0 HG12 ILE A 170 5.561 4.600 1.943 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.868 5.194 2.948 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.473 4.094 5.005 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.849 2.476 5.404 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.027 2.674 4.085 1.00 0.00 H new ATOM 0 HD11 ILE A 170 7.700 4.468 0.767 1.00 0.00 H new ATOM 0 HD12 ILE A 170 8.364 3.442 2.061 1.00 0.00 H new ATOM 0 HD13 ILE A 170 7.037 2.839 1.040 1.00 0.00 H new ATOM 281 N LEU A 171 3.616 1.531 4.343 1.00 0.00 N ATOM 282 CA LEU A 171 2.823 0.829 5.344 1.00 0.00 C ATOM 283 C LEU A 171 2.614 -0.611 4.899 1.00 0.00 C ATOM 284 O LEU A 171 2.942 -1.553 5.617 1.00 0.00 O ATOM 285 CB LEU A 171 1.476 1.528 5.545 1.00 0.00 C ATOM 286 CG LEU A 171 0.464 0.764 6.399 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.041 0.469 7.775 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.830 1.554 6.521 1.00 0.00 C ATOM 0 H LEU A 171 3.131 2.295 3.874 1.00 0.00 H new ATOM 0 HA LEU A 171 3.354 0.838 6.296 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.655 2.500 6.005 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.033 1.715 4.567 1.00 0.00 H new ATOM 0 HG LEU A 171 0.245 -0.185 5.909 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.306 -0.075 8.369 1.00 0.00 H new ATOM 0 HD12 LEU A 171 1.942 -0.135 7.670 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.289 1.406 8.274 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.540 0.997 7.132 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.626 2.517 6.989 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.253 1.715 5.529 1.00 0.00 H new ATOM 300 N ASP A 172 2.089 -0.767 3.691 1.00 0.00 N ATOM 301 CA ASP A 172 1.855 -2.080 3.112 1.00 0.00 C ATOM 302 C ASP A 172 3.169 -2.729 2.670 1.00 0.00 C ATOM 303 O ASP A 172 3.170 -3.853 2.168 1.00 0.00 O ATOM 304 CB ASP A 172 0.900 -1.974 1.922 1.00 0.00 C ATOM 305 CG ASP A 172 -0.503 -1.582 2.340 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.704 -0.410 2.722 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.402 -2.448 2.287 1.00 0.00 O ATOM 0 H ASP A 172 1.815 0.009 3.089 1.00 0.00 H new ATOM 0 HA ASP A 172 1.402 -2.709 3.879 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.285 -1.238 1.216 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.867 -2.930 1.400 1.00 0.00 H new ATOM 312 N ALA A 173 4.289 -2.022 2.858 1.00 0.00 N ATOM 313 CA ALA A 173 5.591 -2.552 2.476 1.00 0.00 C ATOM 314 C ALA A 173 6.005 -3.654 3.440 1.00 0.00 C ATOM 315 O ALA A 173 6.167 -4.811 3.055 1.00 0.00 O ATOM 316 CB ALA A 173 6.642 -1.450 2.459 1.00 0.00 C ATOM 0 H ALA A 173 4.315 -1.089 3.270 1.00 0.00 H new ATOM 0 HA ALA A 173 5.513 -2.965 1.470 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.605 -1.871 2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.352 -0.682 1.742 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.722 -1.008 3.452 1.00 0.00 H new ATOM 322 N GLY A 174 6.151 -3.279 4.705 1.00 0.00 N ATOM 323 CA GLY A 174 6.518 -4.234 5.730 1.00 0.00 C ATOM 324 C GLY A 174 5.402 -4.430 6.739 1.00 0.00 C ATOM 325 O GLY A 174 5.424 -5.378 7.524 1.00 0.00 O ATOM 0 H GLY A 174 6.021 -2.324 5.039 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.762 -5.190 5.266 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.416 -3.890 6.243 1.00 0.00 H new ATOM 329 N TYR A 175 4.418 -3.527 6.715 1.00 0.00 N ATOM 330 CA TYR A 175 3.276 -3.587 7.625 1.00 0.00 C ATOM 331 C TYR A 175 3.679 -3.243 9.055 1.00 0.00 C ATOM 332 O TYR A 175 3.053 -2.399 9.696 1.00 0.00 O ATOM 333 CB TYR A 175 2.621 -4.970 7.585 1.00 0.00 C ATOM 334 CG TYR A 175 1.288 -5.025 8.298 1.00 0.00 C ATOM 335 CD1 TYR A 175 1.224 -5.089 9.685 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.095 -5.013 7.586 1.00 0.00 C ATOM 337 CE1 TYR A 175 0.008 -5.139 10.341 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.124 -5.061 8.235 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.162 -5.125 9.613 1.00 0.00 C ATOM 340 OH TYR A 175 -2.374 -5.172 10.262 1.00 0.00 O ATOM 0 H TYR A 175 4.392 -2.739 6.068 1.00 0.00 H new ATOM 0 HA TYR A 175 2.554 -2.843 7.288 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.481 -5.268 6.546 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.296 -5.697 8.037 1.00 0.00 H new ATOM 0 HD1 TYR A 175 2.139 -5.100 10.259 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.121 -4.965 6.507 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.025 -5.189 11.419 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.042 -5.048 7.667 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.099 -5.153 9.603 1.00 0.00 H new ATOM 350 N PHE A 176 4.719 -3.901 9.553 1.00 0.00 N ATOM 351 CA PHE A 176 5.196 -3.663 10.907 1.00 0.00 C ATOM 352 C PHE A 176 6.349 -2.656 10.919 1.00 0.00 C ATOM 353 O PHE A 176 6.954 -2.406 11.961 1.00 0.00 O ATOM 354 CB PHE A 176 5.649 -4.980 11.529 1.00 0.00 C ATOM 355 CG PHE A 176 4.513 -5.862 11.964 1.00 0.00 C ATOM 356 CD1 PHE A 176 3.882 -6.697 11.057 1.00 0.00 C ATOM 357 CD2 PHE A 176 4.079 -5.857 13.280 1.00 0.00 C ATOM 358 CE1 PHE A 176 2.837 -7.511 11.454 1.00 0.00 C ATOM 359 CE2 PHE A 176 3.035 -6.668 13.682 1.00 0.00 C ATOM 360 CZ PHE A 176 2.413 -7.497 12.769 1.00 0.00 C ATOM 0 H PHE A 176 5.248 -4.604 9.037 1.00 0.00 H new ATOM 0 HA PHE A 176 4.377 -3.244 11.491 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.262 -5.521 10.808 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.283 -4.767 12.390 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.210 -6.713 10.028 1.00 0.00 H new ATOM 0 HD2 PHE A 176 4.562 -5.212 13.999 1.00 0.00 H new ATOM 0 HE1 PHE A 176 2.353 -8.157 10.737 1.00 0.00 H new ATOM 0 HE2 PHE A 176 2.705 -6.654 14.710 1.00 0.00 H new ATOM 0 HZ PHE A 176 1.598 -8.132 13.082 1.00 0.00 H new ATOM 370 N LEU A 177 6.647 -2.083 9.754 1.00 0.00 N ATOM 371 CA LEU A 177 7.723 -1.105 9.631 1.00 0.00 C ATOM 372 C LEU A 177 7.304 0.271 10.170 1.00 0.00 C ATOM 373 O LEU A 177 8.144 1.024 10.659 1.00 0.00 O ATOM 374 CB LEU A 177 8.176 -1.009 8.166 1.00 0.00 C ATOM 375 CG LEU A 177 8.184 0.395 7.556 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.298 1.237 8.162 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.333 0.316 6.044 1.00 0.00 C ATOM 0 H LEU A 177 6.157 -2.281 8.882 1.00 0.00 H new ATOM 0 HA LEU A 177 8.562 -1.443 10.239 1.00 0.00 H new ATOM 0 HB2 LEU A 177 9.182 -1.422 8.090 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.525 -1.642 7.563 1.00 0.00 H new ATOM 0 HG LEU A 177 7.232 0.875 7.784 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.287 2.231 7.715 1.00 0.00 H new ATOM 0 HD12 LEU A 177 9.146 1.321 9.238 1.00 0.00 H new ATOM 0 HD13 LEU A 177 10.260 0.763 7.967 1.00 0.00 H new ATOM 0 HD21 LEU A 177 8.337 1.323 5.626 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.270 -0.184 5.796 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.499 -0.248 5.625 1.00 0.00 H new ATOM 389 N PRO A 178 6.002 0.625 10.081 1.00 0.00 N ATOM 390 CA PRO A 178 5.498 1.921 10.563 1.00 0.00 C ATOM 391 C PRO A 178 5.854 2.180 12.029 1.00 0.00 C ATOM 392 O PRO A 178 6.920 1.781 12.496 1.00 0.00 O ATOM 393 CB PRO A 178 3.981 1.802 10.386 1.00 0.00 C ATOM 394 CG PRO A 178 3.799 0.778 9.324 1.00 0.00 C ATOM 395 CD PRO A 178 4.925 -0.197 9.500 1.00 0.00 C ATOM 0 HA PRO A 178 5.938 2.756 10.018 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.498 1.498 11.315 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.541 2.756 10.095 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.833 0.282 9.420 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.826 1.232 8.334 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.646 -1.018 10.160 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.225 -0.640 8.550 1.00 0.00 H new ATOM 403 N LEU A 179 4.960 2.863 12.751 1.00 0.00 N ATOM 404 CA LEU A 179 5.179 3.188 14.158 1.00 0.00 C ATOM 405 C LEU A 179 6.022 4.447 14.283 1.00 0.00 C ATOM 406 O LEU A 179 7.218 4.386 14.572 1.00 0.00 O ATOM 407 CB LEU A 179 5.847 2.028 14.906 1.00 0.00 C ATOM 408 CG LEU A 179 5.241 1.701 16.273 1.00 0.00 C ATOM 409 CD1 LEU A 179 5.159 2.952 17.133 1.00 0.00 C ATOM 410 CD2 LEU A 179 3.865 1.073 16.107 1.00 0.00 C ATOM 0 H LEU A 179 4.073 3.202 12.378 1.00 0.00 H new ATOM 0 HA LEU A 179 4.205 3.363 14.614 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.797 1.136 14.281 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.903 2.263 15.041 1.00 0.00 H new ATOM 0 HG LEU A 179 5.889 0.983 16.776 1.00 0.00 H new ATOM 0 HD11 LEU A 179 4.726 2.700 18.101 1.00 0.00 H new ATOM 0 HD12 LEU A 179 6.159 3.360 17.278 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.533 3.694 16.637 1.00 0.00 H new ATOM 0 HD21 LEU A 179 3.448 0.846 17.088 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.208 1.769 15.585 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.952 0.153 15.529 1.00 0.00 H new ATOM 422 N ARG A 180 5.388 5.590 14.056 1.00 0.00 N ATOM 423 CA ARG A 180 6.073 6.876 14.135 1.00 0.00 C ATOM 424 C ARG A 180 7.065 7.032 12.986 1.00 0.00 C ATOM 425 O ARG A 180 8.255 7.267 13.203 1.00 0.00 O ATOM 426 CB ARG A 180 6.797 7.010 15.477 1.00 0.00 C ATOM 427 CG ARG A 180 5.940 6.624 16.672 1.00 0.00 C ATOM 428 CD ARG A 180 5.230 7.828 17.268 1.00 0.00 C ATOM 429 NE ARG A 180 3.796 7.818 16.979 1.00 0.00 N ATOM 430 CZ ARG A 180 3.232 8.483 15.971 1.00 0.00 C ATOM 431 NH1 ARG A 180 3.972 9.208 15.141 1.00 0.00 N ATOM 432 NH2 ARG A 180 1.920 8.419 15.791 1.00 0.00 N ATOM 0 H ARG A 180 4.399 5.654 13.815 1.00 0.00 H new ATOM 0 HA ARG A 180 5.326 7.666 14.055 1.00 0.00 H new ATOM 0 HB2 ARG A 180 7.689 6.384 15.463 1.00 0.00 H new ATOM 0 HB3 ARG A 180 7.132 8.040 15.598 1.00 0.00 H new ATOM 0 HG2 ARG A 180 5.203 5.882 16.366 1.00 0.00 H new ATOM 0 HG3 ARG A 180 6.566 6.157 17.433 1.00 0.00 H new ATOM 0 HD2 ARG A 180 5.382 7.841 18.347 1.00 0.00 H new ATOM 0 HD3 ARG A 180 5.673 8.742 16.873 1.00 0.00 H new ATOM 0 HE ARG A 180 3.190 7.268 17.587 1.00 0.00 H new ATOM 0 HH11 ARG A 180 4.982 9.260 15.271 1.00 0.00 H new ATOM 0 HH12 ARG A 180 3.530 9.713 14.373 1.00 0.00 H new ATOM 0 HH21 ARG A 180 1.345 7.862 16.423 1.00 0.00 H new ATOM 0 HH22 ARG A 180 1.486 8.927 15.020 1.00 0.00 H new HETATM 446 N HSL A 181 6.526 6.890 11.719 1.00 0.00 N HETATM 447 CA HSL A 181 7.328 7.009 10.519 1.00 0.00 C HETATM 448 C HSL A 181 6.870 8.162 9.634 1.00 0.00 C HETATM 449 O HSL A 181 6.512 9.259 9.989 1.00 0.00 O HETATM 450 CB HSL A 181 7.236 5.807 9.593 1.00 0.00 C HETATM 451 CG HSL A 181 7.373 6.447 8.220 1.00 0.00 C HETATM 452 OD HSL A 181 6.921 7.771 8.350 1.00 0.00 O HETATM 0 HG3 HSL A 181 8.409 6.422 7.882 1.00 0.00 H new HETATM 0 HG2 HSL A 181 6.783 5.907 7.480 1.00 0.00 H new HETATM 0 HB3 HSL A 181 8.028 5.083 9.786 1.00 0.00 H new HETATM 0 HB2 HSL A 181 6.289 5.280 9.704 1.00 0.00 H new HETATM 0 HA HSL A 181 8.335 7.137 10.917 1.00 0.00 H new TER 459 HSL A 181