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= -0.0516 X(o=-0.052,f=0) USER MOD Single : A 158 SER OG : rot 180:sc= 0 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -11.713 4.358 -8.561 1.00 0.00 N ATOM 2 CA PHE A 155 -11.331 3.151 -9.341 1.00 0.00 C ATOM 3 C PHE A 155 -10.785 2.048 -8.447 1.00 0.00 C ATOM 4 O PHE A 155 -10.540 0.931 -8.902 1.00 0.00 O ATOM 5 CB PHE A 155 -10.283 3.554 -10.376 1.00 0.00 C ATOM 6 CG PHE A 155 -10.366 2.769 -11.654 1.00 0.00 C ATOM 7 CD1 PHE A 155 -11.339 3.056 -12.597 1.00 0.00 C ATOM 8 CD2 PHE A 155 -9.469 1.744 -11.911 1.00 0.00 C ATOM 9 CE1 PHE A 155 -11.417 2.335 -13.774 1.00 0.00 C ATOM 10 CE2 PHE A 155 -9.542 1.021 -13.086 1.00 0.00 C ATOM 11 CZ PHE A 155 -10.518 1.317 -14.019 1.00 0.00 C ATOM 0 HA PHE A 155 -12.221 2.755 -9.831 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -10.397 4.614 -10.603 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -9.290 3.426 -9.944 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -12.045 3.852 -12.411 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -8.705 1.508 -11.185 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -12.181 2.568 -14.501 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -8.837 0.225 -13.275 1.00 0.00 H new ATOM 0 HZ PHE A 155 -10.577 0.753 -14.938 1.00 0.00 H new ATOM 23 N LEU A 156 -10.597 2.367 -7.177 1.00 0.00 N ATOM 24 CA LEU A 156 -10.084 1.406 -6.217 1.00 0.00 C ATOM 25 C LEU A 156 -8.659 0.991 -6.570 1.00 0.00 C ATOM 26 O LEU A 156 -8.240 1.093 -7.723 1.00 0.00 O ATOM 27 CB LEU A 156 -10.991 0.174 -6.148 1.00 0.00 C ATOM 28 CG LEU A 156 -12.111 0.254 -5.109 1.00 0.00 C ATOM 29 CD1 LEU A 156 -12.900 -1.047 -5.074 1.00 0.00 C ATOM 30 CD2 LEU A 156 -11.541 0.569 -3.734 1.00 0.00 C ATOM 0 H LEU A 156 -10.793 3.289 -6.787 1.00 0.00 H new ATOM 0 HA LEU A 156 -10.071 1.885 -5.238 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -11.437 0.014 -7.130 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -10.376 -0.700 -5.931 1.00 0.00 H new ATOM 0 HG LEU A 156 -12.788 1.059 -5.394 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -13.692 -0.972 -4.329 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -13.339 -1.233 -6.054 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -12.234 -1.870 -4.813 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -12.352 0.622 -3.007 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -10.842 -0.215 -3.441 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -11.020 1.526 -3.767 1.00 0.00 H new ATOM 42 N GLN A 157 -7.918 0.526 -5.570 1.00 0.00 N ATOM 43 CA GLN A 157 -6.539 0.098 -5.778 1.00 0.00 C ATOM 44 C GLN A 157 -5.999 -0.616 -4.543 1.00 0.00 C ATOM 45 O GLN A 157 -5.694 -1.808 -4.586 1.00 0.00 O ATOM 46 CB GLN A 157 -5.656 1.300 -6.113 1.00 0.00 C ATOM 47 CG GLN A 157 -4.221 0.927 -6.447 1.00 0.00 C ATOM 48 CD GLN A 157 -3.889 1.137 -7.912 1.00 0.00 C ATOM 49 OE1 GLN A 157 -3.562 0.191 -8.628 1.00 0.00 O ATOM 50 NE2 GLN A 157 -3.972 2.384 -8.364 1.00 0.00 N ATOM 0 H GLN A 157 -8.248 0.436 -4.609 1.00 0.00 H new ATOM 0 HA GLN A 157 -6.523 -0.600 -6.615 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -6.090 1.834 -6.958 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -5.656 1.987 -5.267 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -3.543 1.523 -5.836 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -4.051 -0.118 -6.186 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -4.247 3.138 -7.734 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -3.760 2.588 -9.341 1.00 0.00 H new ATOM 59 N SER A 158 -5.883 0.121 -3.442 1.00 0.00 N ATOM 60 CA SER A 158 -5.380 -0.439 -2.191 1.00 0.00 C ATOM 61 C SER A 158 -6.460 -1.225 -1.442 1.00 0.00 C ATOM 62 O SER A 158 -6.374 -1.399 -0.227 1.00 0.00 O ATOM 63 CB SER A 158 -4.837 0.675 -1.296 1.00 0.00 C ATOM 64 OG SER A 158 -3.433 0.808 -1.443 1.00 0.00 O ATOM 0 H SER A 158 -6.131 1.109 -3.391 1.00 0.00 H new ATOM 0 HA SER A 158 -4.577 -1.132 -2.443 1.00 0.00 H new ATOM 0 HB2 SER A 158 -5.323 1.618 -1.548 1.00 0.00 H new ATOM 0 HB3 SER A 158 -5.078 0.460 -0.255 1.00 0.00 H new ATOM 0 HG SER A 158 -3.110 1.528 -0.862 1.00 0.00 H new ATOM 70 N ASP A 159 -7.473 -1.701 -2.166 1.00 0.00 N ATOM 71 CA ASP A 159 -8.563 -2.469 -1.564 1.00 0.00 C ATOM 72 C ASP A 159 -9.552 -1.571 -0.817 1.00 0.00 C ATOM 73 O ASP A 159 -10.544 -2.058 -0.274 1.00 0.00 O ATOM 74 CB ASP A 159 -8.012 -3.534 -0.612 1.00 0.00 C ATOM 75 CG ASP A 159 -8.906 -4.756 -0.532 1.00 0.00 C ATOM 76 OD1 ASP A 159 -9.977 -4.667 0.106 1.00 0.00 O ATOM 77 OD2 ASP A 159 -8.537 -5.802 -1.107 1.00 0.00 O ATOM 0 H ASP A 159 -7.561 -1.568 -3.173 1.00 0.00 H new ATOM 0 HA ASP A 159 -9.099 -2.955 -2.380 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -7.018 -3.835 -0.944 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -7.899 -3.104 0.383 1.00 0.00 H new ATOM 82 N VAL A 160 -9.280 -0.267 -0.788 1.00 0.00 N ATOM 83 CA VAL A 160 -10.149 0.690 -0.104 1.00 0.00 C ATOM 84 C VAL A 160 -9.848 0.711 1.394 1.00 0.00 C ATOM 85 O VAL A 160 -9.569 1.764 1.965 1.00 0.00 O ATOM 86 CB VAL A 160 -11.656 0.401 -0.372 1.00 0.00 C ATOM 87 CG1 VAL A 160 -12.381 -0.118 0.865 1.00 0.00 C ATOM 88 CG2 VAL A 160 -12.345 1.648 -0.906 1.00 0.00 C ATOM 0 H VAL A 160 -8.463 0.152 -1.231 1.00 0.00 H new ATOM 0 HA VAL A 160 -9.938 1.679 -0.512 1.00 0.00 H new ATOM 0 HB VAL A 160 -11.702 -0.388 -1.123 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -13.427 -0.303 0.623 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -11.916 -1.046 1.197 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -12.319 0.624 1.661 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -13.398 1.432 -1.089 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -12.261 2.452 -0.174 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -11.870 1.955 -1.838 1.00 0.00 H new ATOM 98 N PHE A 161 -9.888 -0.463 2.020 1.00 0.00 N ATOM 99 CA PHE A 161 -9.602 -0.589 3.445 1.00 0.00 C ATOM 100 C PHE A 161 -8.097 -0.525 3.707 1.00 0.00 C ATOM 101 O PHE A 161 -7.592 -1.179 4.619 1.00 0.00 O ATOM 102 CB PHE A 161 -10.169 -1.903 3.985 1.00 0.00 C ATOM 103 CG PHE A 161 -11.663 -2.009 3.863 1.00 0.00 C ATOM 104 CD1 PHE A 161 -12.480 -0.966 4.270 1.00 0.00 C ATOM 105 CD2 PHE A 161 -12.249 -3.151 3.341 1.00 0.00 C ATOM 106 CE1 PHE A 161 -13.854 -1.061 4.159 1.00 0.00 C ATOM 107 CE2 PHE A 161 -13.624 -3.251 3.227 1.00 0.00 C ATOM 108 CZ PHE A 161 -14.426 -2.204 3.637 1.00 0.00 C ATOM 0 H PHE A 161 -10.117 -1.344 1.559 1.00 0.00 H new ATOM 0 HA PHE A 161 -10.078 0.245 3.961 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -9.709 -2.734 3.450 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -9.890 -2.005 5.034 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -12.038 -0.069 4.678 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -11.625 -3.972 3.020 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -14.480 -0.242 4.480 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -14.069 -4.146 2.818 1.00 0.00 H new ATOM 0 HZ PHE A 161 -15.500 -2.279 3.549 1.00 0.00 H new ATOM 118 N PHE A 162 -7.387 0.260 2.901 1.00 0.00 N ATOM 119 CA PHE A 162 -5.942 0.396 3.048 1.00 0.00 C ATOM 120 C PHE A 162 -5.392 1.548 2.208 1.00 0.00 C ATOM 121 O PHE A 162 -4.278 2.014 2.450 1.00 0.00 O ATOM 122 CB PHE A 162 -5.242 -0.899 2.651 1.00 0.00 C ATOM 123 CG PHE A 162 -5.090 -1.869 3.788 1.00 0.00 C ATOM 124 CD1 PHE A 162 -4.547 -1.461 4.995 1.00 0.00 C ATOM 125 CD2 PHE A 162 -5.490 -3.190 3.649 1.00 0.00 C ATOM 126 CE1 PHE A 162 -4.405 -2.349 6.043 1.00 0.00 C ATOM 127 CE2 PHE A 162 -5.351 -4.082 4.695 1.00 0.00 C ATOM 128 CZ PHE A 162 -4.808 -3.662 5.893 1.00 0.00 C ATOM 0 H PHE A 162 -7.788 0.810 2.141 1.00 0.00 H new ATOM 0 HA PHE A 162 -5.744 0.613 4.098 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -5.805 -1.376 1.849 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -4.256 -0.662 2.251 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -4.231 -0.436 5.118 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -5.914 -3.525 2.714 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -3.979 -2.018 6.979 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -5.667 -5.108 4.576 1.00 0.00 H new ATOM 0 HZ PHE A 162 -4.699 -4.358 6.711 1.00 0.00 H new ATOM 138 N LEU A 163 -6.167 2.022 1.233 1.00 0.00 N ATOM 139 CA LEU A 163 -5.723 3.130 0.398 1.00 0.00 C ATOM 140 C LEU A 163 -5.465 4.340 1.282 1.00 0.00 C ATOM 141 O LEU A 163 -4.546 5.119 1.041 1.00 0.00 O ATOM 142 CB LEU A 163 -6.774 3.461 -0.665 1.00 0.00 C ATOM 143 CG LEU A 163 -6.355 4.525 -1.681 1.00 0.00 C ATOM 144 CD1 LEU A 163 -5.310 3.970 -2.637 1.00 0.00 C ATOM 145 CD2 LEU A 163 -7.566 5.030 -2.451 1.00 0.00 C ATOM 0 H LEU A 163 -7.093 1.660 1.006 1.00 0.00 H new ATOM 0 HA LEU A 163 -4.804 2.849 -0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -7.026 2.547 -1.202 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -7.682 3.796 -0.164 1.00 0.00 H new ATOM 0 HG LEU A 163 -5.915 5.363 -1.140 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -5.025 4.742 -3.352 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -4.432 3.655 -2.073 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -5.724 3.115 -3.172 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -7.251 5.786 -3.170 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -8.033 4.199 -2.980 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -8.283 5.467 -1.756 1.00 0.00 H new ATOM 157 N PHE A 164 -6.269 4.460 2.333 1.00 0.00 N ATOM 158 CA PHE A 164 -6.122 5.540 3.297 1.00 0.00 C ATOM 159 C PHE A 164 -5.928 6.890 2.612 1.00 0.00 C ATOM 160 O PHE A 164 -5.148 7.721 3.079 1.00 0.00 O ATOM 161 CB PHE A 164 -4.936 5.236 4.212 1.00 0.00 C ATOM 162 CG PHE A 164 -4.911 6.063 5.466 1.00 0.00 C ATOM 163 CD1 PHE A 164 -5.816 5.824 6.488 1.00 0.00 C ATOM 164 CD2 PHE A 164 -3.985 7.082 5.620 1.00 0.00 C ATOM 165 CE1 PHE A 164 -5.796 6.584 7.642 1.00 0.00 C ATOM 166 CE2 PHE A 164 -3.959 7.846 6.772 1.00 0.00 C ATOM 167 CZ PHE A 164 -4.866 7.597 7.784 1.00 0.00 C ATOM 0 H PHE A 164 -7.034 3.817 2.538 1.00 0.00 H new ATOM 0 HA PHE A 164 -7.039 5.605 3.883 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -4.960 4.181 4.484 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -4.011 5.402 3.660 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -6.545 5.035 6.381 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -3.275 7.282 4.831 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -6.506 6.387 8.432 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -3.231 8.636 6.881 1.00 0.00 H new ATOM 0 HZ PHE A 164 -4.849 8.193 8.685 1.00 0.00 H new ATOM 177 N LEU A 165 -6.634 7.096 1.497 1.00 0.00 N ATOM 178 CA LEU A 165 -6.543 8.342 0.727 1.00 0.00 C ATOM 179 C LEU A 165 -5.372 8.310 -0.241 1.00 0.00 C ATOM 180 O LEU A 165 -5.373 9.010 -1.254 1.00 0.00 O ATOM 181 CB LEU A 165 -6.384 9.560 1.640 1.00 0.00 C ATOM 182 CG LEU A 165 -7.260 10.760 1.277 1.00 0.00 C ATOM 183 CD1 LEU A 165 -8.720 10.345 1.181 1.00 0.00 C ATOM 184 CD2 LEU A 165 -7.086 11.873 2.300 1.00 0.00 C ATOM 0 H LEU A 165 -7.280 6.411 1.104 1.00 0.00 H new ATOM 0 HA LEU A 165 -7.476 8.427 0.171 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -6.611 9.260 2.663 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -5.340 9.873 1.624 1.00 0.00 H new ATOM 0 HG LEU A 165 -6.946 11.135 0.303 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -9.328 11.212 0.922 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -8.831 9.581 0.412 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -9.048 9.945 2.140 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -7.716 12.720 2.027 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -7.374 11.509 3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -6.043 12.189 2.320 1.00 0.00 H new ATOM 196 N LEU A 166 -4.361 7.520 0.089 1.00 0.00 N ATOM 197 CA LEU A 166 -3.177 7.431 -0.735 1.00 0.00 C ATOM 198 C LEU A 166 -2.437 6.123 -0.455 1.00 0.00 C ATOM 199 O LEU A 166 -2.238 5.746 0.698 1.00 0.00 O ATOM 200 CB LEU A 166 -2.302 8.671 -0.471 1.00 0.00 C ATOM 201 CG LEU A 166 -1.174 8.523 0.561 1.00 0.00 C ATOM 202 CD1 LEU A 166 -1.715 8.012 1.888 1.00 0.00 C ATOM 203 CD2 LEU A 166 -0.072 7.612 0.036 1.00 0.00 C ATOM 0 H LEU A 166 -4.342 6.933 0.923 1.00 0.00 H new ATOM 0 HA LEU A 166 -3.443 7.419 -1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -1.857 8.979 -1.417 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -2.954 9.482 -0.146 1.00 0.00 H new ATOM 0 HG LEU A 166 -0.742 9.509 0.731 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -0.897 7.916 2.602 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -2.453 8.715 2.275 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -2.183 7.039 1.740 1.00 0.00 H new ATOM 0 HD21 LEU A 166 0.715 7.524 0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -0.485 6.626 -0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 166 0.344 8.034 -0.879 1.00 0.00 H new ATOM 215 N PRO A 167 -2.035 5.394 -1.510 1.00 0.00 N ATOM 216 CA PRO A 167 -1.341 4.118 -1.354 1.00 0.00 C ATOM 217 C PRO A 167 -0.086 4.230 -0.491 1.00 0.00 C ATOM 218 O PRO A 167 0.842 4.969 -0.818 1.00 0.00 O ATOM 219 CB PRO A 167 -0.972 3.713 -2.786 1.00 0.00 C ATOM 220 CG PRO A 167 -1.164 4.943 -3.610 1.00 0.00 C ATOM 221 CD PRO A 167 -2.236 5.738 -2.924 1.00 0.00 C ATOM 0 HA PRO A 167 -1.970 3.387 -0.845 1.00 0.00 H new ATOM 0 HB2 PRO A 167 0.058 3.360 -2.841 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.606 2.900 -3.140 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -0.238 5.515 -3.679 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -1.458 4.688 -4.628 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -2.123 6.808 -3.101 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -3.231 5.461 -3.271 1.00 0.00 H new ATOM 229 N PRO A 168 -0.043 3.482 0.623 1.00 0.00 N ATOM 230 CA PRO A 168 1.083 3.469 1.538 1.00 0.00 C ATOM 231 C PRO A 168 2.090 2.390 1.167 1.00 0.00 C ATOM 232 O PRO A 168 1.849 1.200 1.366 1.00 0.00 O ATOM 233 CB PRO A 168 0.407 3.141 2.859 1.00 0.00 C ATOM 234 CG PRO A 168 -0.673 2.190 2.476 1.00 0.00 C ATOM 235 CD PRO A 168 -1.097 2.567 1.079 1.00 0.00 C ATOM 0 HA PRO A 168 1.651 4.399 1.543 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.105 2.691 3.565 1.00 0.00 H new ATOM 0 HB3 PRO A 168 0.003 4.035 3.335 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.314 1.161 2.509 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.513 2.257 3.168 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -1.172 1.691 0.434 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -2.074 3.050 1.075 1.00 0.00 H new ATOM 243 N ILE A 169 3.208 2.820 0.618 1.00 0.00 N ATOM 244 CA ILE A 169 4.265 1.907 0.195 1.00 0.00 C ATOM 245 C ILE A 169 4.943 1.254 1.390 1.00 0.00 C ATOM 246 O ILE A 169 5.255 0.068 1.375 1.00 0.00 O ATOM 247 CB ILE A 169 5.341 2.654 -0.626 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.156 1.667 -1.468 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.259 3.471 0.290 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.028 0.741 -0.648 1.00 0.00 C ATOM 0 H ILE A 169 3.414 3.805 0.451 1.00 0.00 H new ATOM 0 HA ILE A 169 3.794 1.140 -0.419 1.00 0.00 H new ATOM 0 HB ILE A 169 4.835 3.346 -1.300 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.474 1.069 -2.072 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.786 2.227 -2.159 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.007 3.987 -0.311 1.00 0.00 H new ATOM 0 HG22 ILE A 169 5.667 4.203 0.839 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.756 2.805 0.995 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.574 0.072 -1.313 1.00 0.00 H new ATOM 0 HD12 ILE A 169 7.736 1.330 -0.064 1.00 0.00 H new ATOM 0 HD13 ILE A 169 6.403 0.153 0.025 1.00 0.00 H new ATOM 262 N ILE A 170 5.193 2.067 2.399 1.00 0.00 N ATOM 263 CA ILE A 170 5.870 1.634 3.606 1.00 0.00 C ATOM 264 C ILE A 170 4.975 0.777 4.501 1.00 0.00 C ATOM 265 O ILE A 170 5.391 -0.286 4.964 1.00 0.00 O ATOM 266 CB ILE A 170 6.390 2.849 4.381 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.215 3.729 4.802 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.389 3.623 3.527 1.00 0.00 C ATOM 269 CD1 ILE A 170 5.529 5.209 4.883 1.00 0.00 C ATOM 0 H ILE A 170 4.930 3.053 2.404 1.00 0.00 H new ATOM 0 HA ILE A 170 6.709 1.009 3.301 1.00 0.00 H new ATOM 0 HB ILE A 170 6.907 2.518 5.281 1.00 0.00 H new ATOM 0 HG12 ILE A 170 4.398 3.583 4.095 1.00 0.00 H new ATOM 0 HG13 ILE A 170 4.858 3.393 5.776 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.754 4.485 4.085 1.00 0.00 H new ATOM 0 HG22 ILE A 170 8.227 2.975 3.271 1.00 0.00 H new ATOM 0 HG23 ILE A 170 6.901 3.962 2.614 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.636 5.754 5.189 1.00 0.00 H new ATOM 0 HD12 ILE A 170 6.322 5.373 5.612 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.855 5.566 3.906 1.00 0.00 H new ATOM 281 N LEU A 171 3.741 1.218 4.729 1.00 0.00 N ATOM 282 CA LEU A 171 2.814 0.447 5.549 1.00 0.00 C ATOM 283 C LEU A 171 2.470 -0.843 4.823 1.00 0.00 C ATOM 284 O LEU A 171 2.561 -1.935 5.379 1.00 0.00 O ATOM 285 CB LEU A 171 1.541 1.247 5.835 1.00 0.00 C ATOM 286 CG LEU A 171 0.537 0.559 6.762 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.092 0.463 8.174 1.00 0.00 C ATOM 288 CD2 LEU A 171 -0.787 1.307 6.757 1.00 0.00 C ATOM 0 H LEU A 171 3.364 2.092 4.363 1.00 0.00 H new ATOM 0 HA LEU A 171 3.287 0.220 6.504 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.823 2.203 6.276 1.00 0.00 H new ATOM 0 HB3 LEU A 171 1.047 1.465 4.888 1.00 0.00 H new ATOM 0 HG LEU A 171 0.364 -0.452 6.394 1.00 0.00 H new ATOM 0 HD11 LEU A 171 0.364 -0.029 8.819 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.016 -0.115 8.163 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.295 1.464 8.554 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -1.491 0.805 7.421 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.629 2.329 7.101 1.00 0.00 H new ATOM 0 HD23 LEU A 171 -1.192 1.323 5.745 1.00 0.00 H new ATOM 300 N ASP A 172 2.106 -0.701 3.556 1.00 0.00 N ATOM 301 CA ASP A 172 1.780 -1.843 2.717 1.00 0.00 C ATOM 302 C ASP A 172 3.046 -2.609 2.336 1.00 0.00 C ATOM 303 O ASP A 172 2.975 -3.669 1.715 1.00 0.00 O ATOM 304 CB ASP A 172 1.043 -1.390 1.455 1.00 0.00 C ATOM 305 CG ASP A 172 0.118 -2.461 0.912 1.00 0.00 C ATOM 306 OD1 ASP A 172 0.321 -3.647 1.248 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.809 -2.115 0.149 1.00 0.00 O ATOM 0 H ASP A 172 2.029 0.201 3.085 1.00 0.00 H new ATOM 0 HA ASP A 172 1.127 -2.506 3.285 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.465 -0.493 1.677 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.770 -1.119 0.690 1.00 0.00 H new ATOM 312 N ALA A 173 4.210 -2.072 2.718 1.00 0.00 N ATOM 313 CA ALA A 173 5.477 -2.721 2.416 1.00 0.00 C ATOM 314 C ALA A 173 5.649 -3.946 3.304 1.00 0.00 C ATOM 315 O ALA A 173 5.563 -5.083 2.842 1.00 0.00 O ATOM 316 CB ALA A 173 6.639 -1.760 2.620 1.00 0.00 C ATOM 0 H ALA A 173 4.294 -1.196 3.233 1.00 0.00 H new ATOM 0 HA ALA A 173 5.470 -3.030 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.576 -2.267 2.388 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.520 -0.900 1.961 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.655 -1.424 3.657 1.00 0.00 H new ATOM 322 N GLY A 174 5.871 -3.694 4.588 1.00 0.00 N ATOM 323 CA GLY A 174 6.029 -4.770 5.545 1.00 0.00 C ATOM 324 C GLY A 174 4.938 -4.749 6.602 1.00 0.00 C ATOM 325 O GLY A 174 4.739 -5.732 7.317 1.00 0.00 O ATOM 0 H GLY A 174 5.945 -2.757 4.985 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.011 -5.727 5.023 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.003 -4.688 6.027 1.00 0.00 H new ATOM 329 N TYR A 175 4.230 -3.620 6.702 1.00 0.00 N ATOM 330 CA TYR A 175 3.149 -3.453 7.675 1.00 0.00 C ATOM 331 C TYR A 175 3.690 -3.186 9.077 1.00 0.00 C ATOM 332 O TYR A 175 3.114 -2.403 9.832 1.00 0.00 O ATOM 333 CB TYR A 175 2.240 -4.684 7.694 1.00 0.00 C ATOM 334 CG TYR A 175 0.882 -4.425 8.309 1.00 0.00 C ATOM 335 CD1 TYR A 175 -0.108 -3.757 7.599 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.590 -4.847 9.600 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.349 -3.517 8.158 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.648 -4.611 10.167 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.614 -3.945 9.441 1.00 0.00 C ATOM 340 OH TYR A 175 -2.848 -3.707 10.001 1.00 0.00 O ATOM 0 H TYR A 175 4.389 -2.802 6.114 1.00 0.00 H new ATOM 0 HA TYR A 175 2.567 -2.585 7.364 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.105 -5.041 6.673 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.734 -5.482 8.248 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.096 -3.420 6.593 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.344 -5.369 10.171 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -2.107 -2.997 7.592 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.858 -4.946 11.172 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.871 -4.074 10.909 1.00 0.00 H new ATOM 350 N PHE A 176 4.794 -3.837 9.423 1.00 0.00 N ATOM 351 CA PHE A 176 5.400 -3.662 10.734 1.00 0.00 C ATOM 352 C PHE A 176 6.543 -2.654 10.677 1.00 0.00 C ATOM 353 O PHE A 176 7.489 -2.728 11.460 1.00 0.00 O ATOM 354 CB PHE A 176 5.909 -5.006 11.252 1.00 0.00 C ATOM 355 CG PHE A 176 6.740 -5.757 10.251 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.033 -5.353 9.962 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.226 -6.865 9.597 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.799 -6.042 9.041 1.00 0.00 C ATOM 359 CE2 PHE A 176 6.987 -7.557 8.674 1.00 0.00 C ATOM 360 CZ PHE A 176 8.276 -7.145 8.396 1.00 0.00 C ATOM 0 H PHE A 176 5.286 -4.490 8.813 1.00 0.00 H new ATOM 0 HA PHE A 176 4.642 -3.276 11.416 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.501 -4.839 12.152 1.00 0.00 H new ATOM 0 HB3 PHE A 176 5.057 -5.622 11.540 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.447 -4.490 10.462 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.219 -7.192 9.811 1.00 0.00 H new ATOM 0 HE1 PHE A 176 9.806 -5.718 8.826 1.00 0.00 H new ATOM 0 HE2 PHE A 176 6.574 -8.419 8.171 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.873 -7.684 7.676 1.00 0.00 H new ATOM 370 N LEU A 177 6.450 -1.711 9.742 1.00 0.00 N ATOM 371 CA LEU A 177 7.481 -0.691 9.585 1.00 0.00 C ATOM 372 C LEU A 177 7.048 0.643 10.200 1.00 0.00 C ATOM 373 O LEU A 177 7.775 1.218 11.009 1.00 0.00 O ATOM 374 CB LEU A 177 7.829 -0.503 8.105 1.00 0.00 C ATOM 375 CG LEU A 177 8.924 -1.429 7.574 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.239 -1.103 6.122 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.177 -1.320 8.430 1.00 0.00 C ATOM 0 H LEU A 177 5.674 -1.633 9.085 1.00 0.00 H new ATOM 0 HA LEU A 177 8.368 -1.034 10.117 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.927 -0.656 7.513 1.00 0.00 H new ATOM 0 HB3 LEU A 177 8.141 0.530 7.949 1.00 0.00 H new ATOM 0 HG LEU A 177 8.562 -2.456 7.625 1.00 0.00 H new ATOM 0 HD11 LEU A 177 10.020 -1.771 5.760 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.342 -1.233 5.517 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.581 -0.071 6.047 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.945 -1.986 8.037 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.542 -0.293 8.411 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.942 -1.603 9.456 1.00 0.00 H new ATOM 389 N PRO A 178 5.861 1.161 9.824 1.00 0.00 N ATOM 390 CA PRO A 178 5.352 2.433 10.342 1.00 0.00 C ATOM 391 C PRO A 178 4.763 2.301 11.744 1.00 0.00 C ATOM 392 O PRO A 178 4.770 3.254 12.522 1.00 0.00 O ATOM 393 CB PRO A 178 4.253 2.825 9.338 1.00 0.00 C ATOM 394 CG PRO A 178 4.289 1.789 8.259 1.00 0.00 C ATOM 395 CD PRO A 178 4.921 0.573 8.867 1.00 0.00 C ATOM 0 HA PRO A 178 6.147 3.173 10.434 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.276 2.852 9.820 1.00 0.00 H new ATOM 0 HB3 PRO A 178 4.434 3.819 8.930 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.284 1.567 7.899 1.00 0.00 H new ATOM 0 HG3 PRO A 178 4.864 2.139 7.402 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.187 -0.066 9.357 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.428 -0.039 8.121 1.00 0.00 H new ATOM 403 N LEU A 179 4.249 1.116 12.059 1.00 0.00 N ATOM 404 CA LEU A 179 3.652 0.867 13.366 1.00 0.00 C ATOM 405 C LEU A 179 4.708 0.921 14.464 1.00 0.00 C ATOM 406 O LEU A 179 4.630 1.746 15.374 1.00 0.00 O ATOM 407 CB LEU A 179 2.952 -0.494 13.380 1.00 0.00 C ATOM 408 CG LEU A 179 1.466 -0.461 13.021 1.00 0.00 C ATOM 409 CD1 LEU A 179 0.667 0.230 14.116 1.00 0.00 C ATOM 410 CD2 LEU A 179 1.256 0.234 11.684 1.00 0.00 C ATOM 0 H LEU A 179 4.234 0.315 11.428 1.00 0.00 H new ATOM 0 HA LEU A 179 2.915 1.647 13.557 1.00 0.00 H new ATOM 0 HB2 LEU A 179 3.464 -1.156 12.682 1.00 0.00 H new ATOM 0 HB3 LEU A 179 3.061 -0.931 14.372 1.00 0.00 H new ATOM 0 HG LEU A 179 1.110 -1.487 12.934 1.00 0.00 H new ATOM 0 HD11 LEU A 179 -0.388 0.244 13.843 1.00 0.00 H new ATOM 0 HD12 LEU A 179 0.792 -0.311 15.054 1.00 0.00 H new ATOM 0 HD13 LEU A 179 1.024 1.253 14.237 1.00 0.00 H new ATOM 0 HD21 LEU A 179 0.193 0.248 11.444 1.00 0.00 H new ATOM 0 HD22 LEU A 179 1.628 1.257 11.743 1.00 0.00 H new ATOM 0 HD23 LEU A 179 1.796 -0.304 10.905 1.00 0.00 H new ATOM 422 N ARG A 180 5.695 0.039 14.368 1.00 0.00 N ATOM 423 CA ARG A 180 6.771 -0.011 15.353 1.00 0.00 C ATOM 424 C ARG A 180 7.934 0.880 14.929 1.00 0.00 C ATOM 425 O ARG A 180 9.090 0.450 14.921 1.00 0.00 O ATOM 426 CB ARG A 180 7.258 -1.451 15.569 1.00 0.00 C ATOM 427 CG ARG A 180 7.160 -2.340 14.334 1.00 0.00 C ATOM 428 CD ARG A 180 5.788 -2.999 14.193 1.00 0.00 C ATOM 429 NE ARG A 180 5.070 -3.094 15.463 1.00 0.00 N ATOM 430 CZ ARG A 180 5.302 -4.031 16.379 1.00 0.00 C ATOM 431 NH1 ARG A 180 6.237 -4.951 16.174 1.00 0.00 N ATOM 432 NH2 ARG A 180 4.600 -4.046 17.504 1.00 0.00 N ATOM 0 H ARG A 180 5.774 -0.650 13.620 1.00 0.00 H new ATOM 0 HA ARG A 180 6.373 0.360 16.297 1.00 0.00 H new ATOM 0 HB2 ARG A 180 8.296 -1.425 15.902 1.00 0.00 H new ATOM 0 HB3 ARG A 180 6.677 -1.902 16.373 1.00 0.00 H new ATOM 0 HG2 ARG A 180 7.366 -1.745 13.445 1.00 0.00 H new ATOM 0 HG3 ARG A 180 7.927 -3.113 14.385 1.00 0.00 H new ATOM 0 HD2 ARG A 180 5.188 -2.429 13.484 1.00 0.00 H new ATOM 0 HD3 ARG A 180 5.912 -3.998 13.775 1.00 0.00 H new ATOM 0 HE ARG A 180 4.348 -2.401 15.659 1.00 0.00 H new ATOM 0 HH11 ARG A 180 6.781 -4.942 15.311 1.00 0.00 H new ATOM 0 HH12 ARG A 180 6.411 -5.667 16.879 1.00 0.00 H new ATOM 0 HH21 ARG A 180 3.883 -3.340 17.667 1.00 0.00 H new ATOM 0 HH22 ARG A 180 4.777 -4.764 18.206 1.00 0.00 H new HETATM 446 N HSL A 181 7.591 2.169 14.566 1.00 0.00 N HETATM 447 CA HSL A 181 8.576 3.142 14.138 1.00 0.00 C HETATM 448 C HSL A 181 8.630 4.351 15.063 1.00 0.00 C HETATM 449 O HSL A 181 9.112 4.407 16.170 1.00 0.00 O HETATM 450 CB HSL A 181 8.286 3.765 12.783 1.00 0.00 C HETATM 451 CG HSL A 181 7.570 5.048 13.172 1.00 0.00 C HETATM 452 OD HSL A 181 8.043 5.392 14.449 1.00 0.00 O HETATM 0 HG3 HSL A 181 7.777 5.842 12.454 1.00 0.00 H new HETATM 0 HG2 HSL A 181 6.490 4.902 13.184 1.00 0.00 H new HETATM 0 HB3 HSL A 181 9.199 3.962 12.221 1.00 0.00 H new HETATM 0 HB2 HSL A 181 7.662 3.121 12.163 1.00 0.00 H new HETATM 0 HA HSL A 181 9.495 2.556 14.126 1.00 0.00 H new TER 459 HSL A 181