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= -0.172 X(o=-0.17,f=-0.02) USER MOD Single : A 158 SER OG : rot 50:sc= -1.34 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -7.448 10.715 -16.130 1.00 0.00 N ATOM 2 CA PHE A 155 -6.525 11.212 -15.076 1.00 0.00 C ATOM 3 C PHE A 155 -5.108 11.382 -15.621 1.00 0.00 C ATOM 4 O PHE A 155 -4.910 11.503 -16.829 1.00 0.00 O ATOM 5 CB PHE A 155 -6.542 10.220 -13.913 1.00 0.00 C ATOM 6 CG PHE A 155 -6.618 10.877 -12.564 1.00 0.00 C ATOM 7 CD1 PHE A 155 -7.754 11.574 -12.182 1.00 0.00 C ATOM 8 CD2 PHE A 155 -5.556 10.799 -11.678 1.00 0.00 C ATOM 9 CE1 PHE A 155 -7.828 12.180 -10.942 1.00 0.00 C ATOM 10 CE2 PHE A 155 -5.624 11.402 -10.436 1.00 0.00 C ATOM 11 CZ PHE A 155 -6.761 12.094 -10.068 1.00 0.00 C ATOM 0 HA PHE A 155 -6.857 12.192 -14.733 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -7.394 9.550 -14.030 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -5.644 9.604 -13.958 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -8.591 11.644 -12.861 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -4.664 10.260 -11.961 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -8.719 12.720 -10.656 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -4.789 11.332 -9.754 1.00 0.00 H new ATOM 0 HZ PHE A 155 -6.816 12.567 -9.099 1.00 0.00 H new ATOM 23 N LEU A 156 -4.126 11.392 -14.724 1.00 0.00 N ATOM 24 CA LEU A 156 -2.735 11.549 -15.119 1.00 0.00 C ATOM 25 C LEU A 156 -1.798 11.167 -13.976 1.00 0.00 C ATOM 26 O LEU A 156 -2.226 10.586 -12.979 1.00 0.00 O ATOM 27 CB LEU A 156 -2.474 12.991 -15.555 1.00 0.00 C ATOM 28 CG LEU A 156 -2.535 14.029 -14.433 1.00 0.00 C ATOM 29 CD1 LEU A 156 -1.155 14.249 -13.832 1.00 0.00 C ATOM 30 CD2 LEU A 156 -3.112 15.339 -14.950 1.00 0.00 C ATOM 0 H LEU A 156 -4.271 11.293 -13.719 1.00 0.00 H new ATOM 0 HA LEU A 156 -2.539 10.881 -15.958 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -1.490 13.041 -16.022 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -3.203 13.261 -16.319 1.00 0.00 H new ATOM 0 HG LEU A 156 -3.192 13.651 -13.649 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -1.219 14.991 -13.036 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -0.782 13.310 -13.424 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -0.474 14.605 -14.605 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -3.148 16.066 -14.139 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -2.482 15.722 -15.753 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -4.120 15.168 -15.329 1.00 0.00 H new ATOM 42 N GLN A 157 -0.516 11.492 -14.131 1.00 0.00 N ATOM 43 CA GLN A 157 0.493 11.183 -13.119 1.00 0.00 C ATOM 44 C GLN A 157 0.919 9.722 -13.206 1.00 0.00 C ATOM 45 O GLN A 157 0.433 8.874 -12.458 1.00 0.00 O ATOM 46 CB GLN A 157 -0.026 11.502 -11.711 1.00 0.00 C ATOM 47 CG GLN A 157 0.934 12.344 -10.886 1.00 0.00 C ATOM 48 CD GLN A 157 1.100 11.826 -9.472 1.00 0.00 C ATOM 49 OE1 GLN A 157 0.883 12.553 -8.502 1.00 0.00 O ATOM 50 NE2 GLN A 157 1.486 10.562 -9.347 1.00 0.00 N ATOM 0 H GLN A 157 -0.150 11.972 -14.953 1.00 0.00 H new ATOM 0 HA GLN A 157 1.363 11.809 -13.315 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -0.978 12.027 -11.794 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -0.222 10.568 -11.184 1.00 0.00 H new ATOM 0 HG2 GLN A 157 1.907 12.365 -11.377 1.00 0.00 H new ATOM 0 HG3 GLN A 157 0.572 13.372 -10.852 1.00 0.00 H new ATOM 0 HE21 GLN A 157 1.655 9.996 -10.178 1.00 0.00 H new ATOM 0 HE22 GLN A 157 1.614 10.157 -8.420 1.00 0.00 H new ATOM 59 N SER A 158 1.834 9.437 -14.129 1.00 0.00 N ATOM 60 CA SER A 158 2.337 8.081 -14.326 1.00 0.00 C ATOM 61 C SER A 158 1.191 7.084 -14.479 1.00 0.00 C ATOM 62 O SER A 158 1.150 6.059 -13.796 1.00 0.00 O ATOM 63 CB SER A 158 3.239 7.670 -13.159 1.00 0.00 C ATOM 64 OG SER A 158 2.759 8.186 -11.930 1.00 0.00 O ATOM 0 H SER A 158 2.244 10.131 -14.755 1.00 0.00 H new ATOM 0 HA SER A 158 2.921 8.072 -15.246 1.00 0.00 H new ATOM 0 HB2 SER A 158 3.292 6.583 -13.103 1.00 0.00 H new ATOM 0 HB3 SER A 158 4.253 8.030 -13.336 1.00 0.00 H new ATOM 0 HG SER A 158 1.807 7.974 -11.836 1.00 0.00 H new ATOM 70 N ASP A 159 0.262 7.387 -15.382 1.00 0.00 N ATOM 71 CA ASP A 159 -0.888 6.517 -15.634 1.00 0.00 C ATOM 72 C ASP A 159 -1.913 6.602 -14.502 1.00 0.00 C ATOM 73 O ASP A 159 -3.095 6.832 -14.750 1.00 0.00 O ATOM 74 CB ASP A 159 -0.431 5.067 -15.822 1.00 0.00 C ATOM 75 CG ASP A 159 -1.052 4.419 -17.045 1.00 0.00 C ATOM 76 OD1 ASP A 159 -2.241 4.042 -16.978 1.00 0.00 O ATOM 77 OD2 ASP A 159 -0.349 4.288 -18.068 1.00 0.00 O ATOM 0 H ASP A 159 0.282 8.231 -15.954 1.00 0.00 H new ATOM 0 HA ASP A 159 -1.368 6.861 -16.550 1.00 0.00 H new ATOM 0 HB2 ASP A 159 0.655 5.040 -15.912 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -0.692 4.489 -14.936 1.00 0.00 H new ATOM 82 N VAL A 160 -1.444 6.404 -13.265 1.00 0.00 N ATOM 83 CA VAL A 160 -2.295 6.445 -12.072 1.00 0.00 C ATOM 84 C VAL A 160 -2.777 5.044 -11.696 1.00 0.00 C ATOM 85 O VAL A 160 -2.813 4.690 -10.518 1.00 0.00 O ATOM 86 CB VAL A 160 -3.505 7.406 -12.227 1.00 0.00 C ATOM 87 CG1 VAL A 160 -4.772 6.661 -12.636 1.00 0.00 C ATOM 88 CG2 VAL A 160 -3.734 8.179 -10.936 1.00 0.00 C ATOM 0 H VAL A 160 -0.463 6.211 -13.063 1.00 0.00 H new ATOM 0 HA VAL A 160 -1.675 6.838 -11.266 1.00 0.00 H new ATOM 0 HB VAL A 160 -3.268 8.110 -13.025 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -5.595 7.369 -12.734 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -4.608 6.161 -13.591 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -5.020 5.920 -11.876 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -4.585 8.849 -11.059 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -3.937 7.480 -10.124 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -2.844 8.763 -10.699 1.00 0.00 H new ATOM 98 N PHE A 161 -3.136 4.251 -12.702 1.00 0.00 N ATOM 99 CA PHE A 161 -3.604 2.887 -12.472 1.00 0.00 C ATOM 100 C PHE A 161 -2.456 1.999 -12.003 1.00 0.00 C ATOM 101 O PHE A 161 -2.658 1.043 -11.254 1.00 0.00 O ATOM 102 CB PHE A 161 -4.220 2.315 -13.751 1.00 0.00 C ATOM 103 CG PHE A 161 -5.298 3.184 -14.337 1.00 0.00 C ATOM 104 CD1 PHE A 161 -4.980 4.214 -15.206 1.00 0.00 C ATOM 105 CD2 PHE A 161 -6.628 2.970 -14.014 1.00 0.00 C ATOM 106 CE1 PHE A 161 -5.970 5.016 -15.744 1.00 0.00 C ATOM 107 CE2 PHE A 161 -7.621 3.768 -14.548 1.00 0.00 C ATOM 108 CZ PHE A 161 -7.292 4.793 -15.414 1.00 0.00 C ATOM 0 H PHE A 161 -3.112 4.529 -13.683 1.00 0.00 H new ATOM 0 HA PHE A 161 -4.366 2.912 -11.693 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -3.434 2.175 -14.493 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -4.635 1.330 -13.536 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -3.947 4.393 -15.467 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -6.891 2.171 -13.337 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -5.709 5.816 -16.421 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -8.654 3.591 -14.289 1.00 0.00 H new ATOM 0 HZ PHE A 161 -8.067 5.418 -15.832 1.00 0.00 H new ATOM 118 N PHE A 162 -1.251 2.330 -12.451 1.00 0.00 N ATOM 119 CA PHE A 162 -0.052 1.583 -12.088 1.00 0.00 C ATOM 120 C PHE A 162 0.264 1.756 -10.609 1.00 0.00 C ATOM 121 O PHE A 162 0.293 0.789 -9.848 1.00 0.00 O ATOM 122 CB PHE A 162 1.116 2.082 -12.917 1.00 0.00 C ATOM 123 CG PHE A 162 1.400 1.242 -14.132 1.00 0.00 C ATOM 124 CD1 PHE A 162 2.136 0.072 -14.026 1.00 0.00 C ATOM 125 CD2 PHE A 162 0.933 1.626 -15.379 1.00 0.00 C ATOM 126 CE1 PHE A 162 2.399 -0.700 -15.142 1.00 0.00 C ATOM 127 CE2 PHE A 162 1.192 0.858 -16.498 1.00 0.00 C ATOM 128 CZ PHE A 162 1.926 -0.307 -16.379 1.00 0.00 C ATOM 0 H PHE A 162 -1.077 3.120 -13.073 1.00 0.00 H new ATOM 0 HA PHE A 162 -0.225 0.525 -12.283 1.00 0.00 H new ATOM 0 HB2 PHE A 162 0.914 3.105 -13.233 1.00 0.00 H new ATOM 0 HB3 PHE A 162 2.008 2.112 -12.291 1.00 0.00 H new ATOM 0 HD1 PHE A 162 2.508 -0.240 -13.061 1.00 0.00 H new ATOM 0 HD2 PHE A 162 0.360 2.536 -15.477 1.00 0.00 H new ATOM 0 HE1 PHE A 162 2.974 -1.609 -15.047 1.00 0.00 H new ATOM 0 HE2 PHE A 162 0.821 1.168 -17.464 1.00 0.00 H new ATOM 0 HZ PHE A 162 2.130 -0.909 -17.252 1.00 0.00 H new ATOM 138 N LEU A 163 0.472 3.006 -10.209 1.00 0.00 N ATOM 139 CA LEU A 163 0.755 3.333 -8.817 1.00 0.00 C ATOM 140 C LEU A 163 -0.462 3.017 -7.953 1.00 0.00 C ATOM 141 O LEU A 163 -0.436 3.158 -6.731 1.00 0.00 O ATOM 142 CB LEU A 163 1.097 4.812 -8.698 1.00 0.00 C ATOM 143 CG LEU A 163 2.552 5.171 -9.003 1.00 0.00 C ATOM 144 CD1 LEU A 163 2.643 6.553 -9.635 1.00 0.00 C ATOM 145 CD2 LEU A 163 3.390 5.107 -7.735 1.00 0.00 C ATOM 0 H LEU A 163 0.450 3.813 -10.833 1.00 0.00 H new ATOM 0 HA LEU A 163 1.601 2.738 -8.475 1.00 0.00 H new ATOM 0 HB2 LEU A 163 0.452 5.373 -9.374 1.00 0.00 H new ATOM 0 HB3 LEU A 163 0.863 5.142 -7.686 1.00 0.00 H new ATOM 0 HG LEU A 163 2.944 4.444 -9.714 1.00 0.00 H new ATOM 0 HD11 LEU A 163 3.686 6.789 -9.844 1.00 0.00 H new ATOM 0 HD12 LEU A 163 2.074 6.566 -10.565 1.00 0.00 H new ATOM 0 HD13 LEU A 163 2.233 7.294 -8.949 1.00 0.00 H new ATOM 0 HD21 LEU A 163 4.423 5.365 -7.968 1.00 0.00 H new ATOM 0 HD22 LEU A 163 2.996 5.812 -7.003 1.00 0.00 H new ATOM 0 HD23 LEU A 163 3.352 4.098 -7.324 1.00 0.00 H new ATOM 157 N PHE A 164 -1.524 2.595 -8.622 1.00 0.00 N ATOM 158 CA PHE A 164 -2.778 2.253 -7.982 1.00 0.00 C ATOM 159 C PHE A 164 -2.675 0.915 -7.249 1.00 0.00 C ATOM 160 O PHE A 164 -3.479 0.619 -6.365 1.00 0.00 O ATOM 161 CB PHE A 164 -3.857 2.171 -9.059 1.00 0.00 C ATOM 162 CG PHE A 164 -5.197 2.685 -8.616 1.00 0.00 C ATOM 163 CD1 PHE A 164 -5.373 4.021 -8.295 1.00 0.00 C ATOM 164 CD2 PHE A 164 -6.283 1.828 -8.521 1.00 0.00 C ATOM 165 CE1 PHE A 164 -6.607 4.493 -7.887 1.00 0.00 C ATOM 166 CE2 PHE A 164 -7.517 2.294 -8.114 1.00 0.00 C ATOM 167 CZ PHE A 164 -7.680 3.629 -7.797 1.00 0.00 C ATOM 0 H PHE A 164 -1.536 2.480 -9.635 1.00 0.00 H new ATOM 0 HA PHE A 164 -3.027 3.017 -7.246 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -3.531 2.738 -9.931 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -3.963 1.133 -9.376 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -4.537 4.701 -8.364 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -6.162 0.784 -8.768 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -6.731 5.537 -7.639 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -8.354 1.616 -8.043 1.00 0.00 H new ATOM 0 HZ PHE A 164 -8.645 3.996 -7.479 1.00 0.00 H new ATOM 177 N LEU A 165 -1.677 0.116 -7.615 1.00 0.00 N ATOM 178 CA LEU A 165 -1.467 -1.182 -6.984 1.00 0.00 C ATOM 179 C LEU A 165 -1.097 -1.012 -5.518 1.00 0.00 C ATOM 180 O LEU A 165 -1.466 -1.825 -4.672 1.00 0.00 O ATOM 181 CB LEU A 165 -0.351 -1.944 -7.698 1.00 0.00 C ATOM 182 CG LEU A 165 -0.684 -3.392 -8.067 1.00 0.00 C ATOM 183 CD1 LEU A 165 -1.077 -4.186 -6.832 1.00 0.00 C ATOM 184 CD2 LEU A 165 -1.796 -3.435 -9.105 1.00 0.00 C ATOM 0 H LEU A 165 -1.002 0.345 -8.345 1.00 0.00 H new ATOM 0 HA LEU A 165 -2.397 -1.746 -7.055 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -0.089 -1.405 -8.608 1.00 0.00 H new ATOM 0 HB3 LEU A 165 0.534 -1.942 -7.061 1.00 0.00 H new ATOM 0 HG LEU A 165 0.208 -3.849 -8.496 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -1.309 -5.212 -7.118 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -0.251 -4.186 -6.121 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -1.953 -3.731 -6.370 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -2.020 -4.472 -9.356 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -2.689 -2.958 -8.701 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -1.476 -2.906 -10.003 1.00 0.00 H new ATOM 196 N LEU A 166 -0.348 0.045 -5.234 1.00 0.00 N ATOM 197 CA LEU A 166 0.101 0.321 -3.883 1.00 0.00 C ATOM 198 C LEU A 166 0.549 1.778 -3.756 1.00 0.00 C ATOM 199 O LEU A 166 1.741 2.063 -3.642 1.00 0.00 O ATOM 200 CB LEU A 166 1.245 -0.631 -3.528 1.00 0.00 C ATOM 201 CG LEU A 166 0.874 -1.760 -2.564 1.00 0.00 C ATOM 202 CD1 LEU A 166 2.098 -2.594 -2.220 1.00 0.00 C ATOM 203 CD2 LEU A 166 0.240 -1.194 -1.303 1.00 0.00 C ATOM 0 H LEU A 166 -0.039 0.726 -5.927 1.00 0.00 H new ATOM 0 HA LEU A 166 -0.723 0.163 -3.188 1.00 0.00 H new ATOM 0 HB2 LEU A 166 1.629 -1.071 -4.448 1.00 0.00 H new ATOM 0 HB3 LEU A 166 2.057 -0.051 -3.089 1.00 0.00 H new ATOM 0 HG LEU A 166 0.147 -2.407 -3.055 1.00 0.00 H new ATOM 0 HD11 LEU A 166 1.814 -3.392 -1.534 1.00 0.00 H new ATOM 0 HD12 LEU A 166 2.510 -3.029 -3.131 1.00 0.00 H new ATOM 0 HD13 LEU A 166 2.849 -1.960 -1.749 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -0.018 -2.010 -0.628 1.00 0.00 H new ATOM 0 HD22 LEU A 166 0.945 -0.524 -0.810 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -0.662 -0.641 -1.566 1.00 0.00 H new ATOM 215 N PRO A 167 -0.413 2.721 -3.785 1.00 0.00 N ATOM 216 CA PRO A 167 -0.142 4.154 -3.684 1.00 0.00 C ATOM 217 C PRO A 167 0.998 4.494 -2.731 1.00 0.00 C ATOM 218 O PRO A 167 1.893 5.266 -3.076 1.00 0.00 O ATOM 219 CB PRO A 167 -1.469 4.743 -3.173 1.00 0.00 C ATOM 220 CG PRO A 167 -2.466 3.619 -3.177 1.00 0.00 C ATOM 221 CD PRO A 167 -1.848 2.473 -3.931 1.00 0.00 C ATOM 0 HA PRO A 167 0.182 4.558 -4.643 1.00 0.00 H new ATOM 0 HB2 PRO A 167 -1.351 5.153 -2.170 1.00 0.00 H new ATOM 0 HB3 PRO A 167 -1.803 5.560 -3.813 1.00 0.00 H new ATOM 0 HG2 PRO A 167 -2.712 3.320 -2.158 1.00 0.00 H new ATOM 0 HG3 PRO A 167 -3.396 3.933 -3.650 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -2.136 1.510 -3.510 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -2.152 2.467 -4.978 1.00 0.00 H new ATOM 229 N PRO A 168 0.978 3.942 -1.510 1.00 0.00 N ATOM 230 CA PRO A 168 2.005 4.212 -0.517 1.00 0.00 C ATOM 231 C PRO A 168 3.194 3.255 -0.609 1.00 0.00 C ATOM 232 O PRO A 168 4.340 3.693 -0.689 1.00 0.00 O ATOM 233 CB PRO A 168 1.230 4.030 0.779 1.00 0.00 C ATOM 234 CG PRO A 168 0.253 2.940 0.489 1.00 0.00 C ATOM 235 CD PRO A 168 -0.056 3.027 -0.988 1.00 0.00 C ATOM 0 HA PRO A 168 2.467 5.193 -0.632 1.00 0.00 H new ATOM 0 HB2 PRO A 168 1.892 3.759 1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 168 0.722 4.950 1.069 1.00 0.00 H new ATOM 0 HG2 PRO A 168 0.672 1.966 0.742 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -0.653 3.062 1.083 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.003 2.049 -1.466 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.059 3.414 -1.165 1.00 0.00 H new ATOM 243 N ILE A 169 2.916 1.954 -0.608 1.00 0.00 N ATOM 244 CA ILE A 169 3.954 0.927 -0.703 1.00 0.00 C ATOM 245 C ILE A 169 4.623 0.660 0.648 1.00 0.00 C ATOM 246 O ILE A 169 4.836 -0.489 1.019 1.00 0.00 O ATOM 247 CB ILE A 169 5.028 1.296 -1.764 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.279 0.108 -2.697 1.00 0.00 C ATOM 249 CG2 ILE A 169 6.334 1.748 -1.117 1.00 0.00 C ATOM 250 CD1 ILE A 169 4.786 0.336 -4.108 1.00 0.00 C ATOM 0 H ILE A 169 1.969 1.581 -0.542 1.00 0.00 H new ATOM 0 HA ILE A 169 3.453 0.012 -1.020 1.00 0.00 H new ATOM 0 HB ILE A 169 4.644 2.134 -2.345 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.348 -0.104 -2.724 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.789 -0.775 -2.288 1.00 0.00 H new ATOM 0 HG21 ILE A 169 7.058 1.997 -1.893 1.00 0.00 H new ATOM 0 HG22 ILE A 169 6.149 2.626 -0.499 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.730 0.944 -0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 169 4.996 -0.545 -4.714 1.00 0.00 H new ATOM 0 HD12 ILE A 169 3.711 0.518 -4.093 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.294 1.200 -4.536 1.00 0.00 H new ATOM 262 N ILE A 170 4.964 1.723 1.365 1.00 0.00 N ATOM 263 CA ILE A 170 5.625 1.606 2.664 1.00 0.00 C ATOM 264 C ILE A 170 4.664 1.125 3.747 1.00 0.00 C ATOM 265 O ILE A 170 4.984 0.222 4.520 1.00 0.00 O ATOM 266 CB ILE A 170 6.230 2.955 3.105 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.903 3.658 1.924 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.223 2.747 4.239 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.007 4.663 1.229 1.00 0.00 C ATOM 0 H ILE A 170 4.793 2.684 1.068 1.00 0.00 H new ATOM 0 HA ILE A 170 6.419 0.870 2.540 1.00 0.00 H new ATOM 0 HB ILE A 170 5.422 3.592 3.465 1.00 0.00 H new ATOM 0 HG12 ILE A 170 7.800 4.166 2.277 1.00 0.00 H new ATOM 0 HG13 ILE A 170 7.225 2.909 1.201 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.640 3.708 4.538 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.715 2.292 5.089 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.026 2.091 3.903 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.549 5.123 0.402 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.121 4.157 0.845 1.00 0.00 H new ATOM 0 HD13 ILE A 170 5.706 5.434 1.939 1.00 0.00 H new ATOM 281 N LEU A 171 3.486 1.737 3.798 1.00 0.00 N ATOM 282 CA LEU A 171 2.467 1.382 4.786 1.00 0.00 C ATOM 283 C LEU A 171 1.886 -0.004 4.536 1.00 0.00 C ATOM 284 O LEU A 171 1.023 -0.473 5.278 1.00 0.00 O ATOM 285 CB LEU A 171 1.344 2.402 4.743 1.00 0.00 C ATOM 286 CG LEU A 171 1.678 3.769 5.349 1.00 0.00 C ATOM 287 CD1 LEU A 171 1.517 4.872 4.313 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.800 4.046 6.562 1.00 0.00 C ATOM 0 H LEU A 171 3.210 2.486 3.164 1.00 0.00 H new ATOM 0 HA LEU A 171 2.946 1.376 5.765 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.046 2.546 3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.482 1.991 5.268 1.00 0.00 H new ATOM 0 HG LEU A 171 2.719 3.752 5.672 1.00 0.00 H new ATOM 0 HD11 LEU A 171 1.759 5.834 4.765 1.00 0.00 H new ATOM 0 HD12 LEU A 171 2.189 4.685 3.475 1.00 0.00 H new ATOM 0 HD13 LEU A 171 0.487 4.888 3.956 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.052 5.021 6.979 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.248 4.039 6.262 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.966 3.276 7.315 1.00 0.00 H new ATOM 300 N ASP A 172 2.365 -0.648 3.494 1.00 0.00 N ATOM 301 CA ASP A 172 1.907 -1.977 3.129 1.00 0.00 C ATOM 302 C ASP A 172 3.045 -2.782 2.510 1.00 0.00 C ATOM 303 O ASP A 172 2.821 -3.836 1.915 1.00 0.00 O ATOM 304 CB ASP A 172 0.736 -1.887 2.148 1.00 0.00 C ATOM 305 CG ASP A 172 -0.401 -2.820 2.519 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.121 -3.918 3.043 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.570 -2.452 2.282 1.00 0.00 O ATOM 0 H ASP A 172 3.082 -0.269 2.875 1.00 0.00 H new ATOM 0 HA ASP A 172 1.570 -2.484 4.033 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.367 -0.862 2.120 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.087 -2.127 1.144 1.00 0.00 H new ATOM 312 N ALA A 173 4.274 -2.298 2.692 1.00 0.00 N ATOM 313 CA ALA A 173 5.446 -2.995 2.191 1.00 0.00 C ATOM 314 C ALA A 173 5.780 -4.115 3.156 1.00 0.00 C ATOM 315 O ALA A 173 5.995 -5.260 2.760 1.00 0.00 O ATOM 316 CB ALA A 173 6.628 -2.043 2.052 1.00 0.00 C ATOM 0 H ALA A 173 4.478 -1.427 3.182 1.00 0.00 H new ATOM 0 HA ALA A 173 5.236 -3.401 1.202 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.493 -2.589 1.675 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.372 -1.244 1.356 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.866 -1.614 3.025 1.00 0.00 H new ATOM 322 N GLY A 174 5.791 -3.764 4.437 1.00 0.00 N ATOM 323 CA GLY A 174 6.066 -4.735 5.476 1.00 0.00 C ATOM 324 C GLY A 174 5.023 -4.698 6.579 1.00 0.00 C ATOM 325 O GLY A 174 4.848 -5.673 7.310 1.00 0.00 O ATOM 0 H GLY A 174 5.613 -2.818 4.774 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.097 -5.734 5.040 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.051 -4.542 5.901 1.00 0.00 H new ATOM 329 N TYR A 175 4.334 -3.560 6.705 1.00 0.00 N ATOM 330 CA TYR A 175 3.309 -3.372 7.729 1.00 0.00 C ATOM 331 C TYR A 175 3.928 -3.244 9.120 1.00 0.00 C ATOM 332 O TYR A 175 3.260 -2.835 10.069 1.00 0.00 O ATOM 333 CB TYR A 175 2.299 -4.522 7.709 1.00 0.00 C ATOM 334 CG TYR A 175 1.105 -4.292 8.609 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.282 -3.186 8.434 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.805 -5.178 9.636 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.807 -2.970 9.256 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.283 -4.968 10.462 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.085 -3.864 10.268 1.00 0.00 C ATOM 340 OH TYR A 175 -2.168 -3.652 11.091 1.00 0.00 O ATOM 0 H TYR A 175 4.472 -2.749 6.102 1.00 0.00 H new ATOM 0 HA TYR A 175 2.787 -2.443 7.500 1.00 0.00 H new ATOM 0 HB2 TYR A 175 1.950 -4.671 6.687 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.801 -5.441 8.012 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.497 -2.484 7.642 1.00 0.00 H new ATOM 0 HD2 TYR A 175 1.431 -6.044 9.791 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.437 -2.106 9.107 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.504 -5.666 11.256 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.224 -4.374 11.751 1.00 0.00 H new ATOM 350 N PHE A 176 5.213 -3.574 9.232 1.00 0.00 N ATOM 351 CA PHE A 176 5.919 -3.473 10.498 1.00 0.00 C ATOM 352 C PHE A 176 6.670 -2.149 10.576 1.00 0.00 C ATOM 353 O PHE A 176 7.233 -1.804 11.615 1.00 0.00 O ATOM 354 CB PHE A 176 6.895 -4.642 10.659 1.00 0.00 C ATOM 355 CG PHE A 176 7.344 -4.861 12.075 1.00 0.00 C ATOM 356 CD1 PHE A 176 6.423 -4.923 13.109 1.00 0.00 C ATOM 357 CD2 PHE A 176 8.690 -5.008 12.373 1.00 0.00 C ATOM 358 CE1 PHE A 176 6.836 -5.128 14.412 1.00 0.00 C ATOM 359 CE2 PHE A 176 9.109 -5.213 13.674 1.00 0.00 C ATOM 360 CZ PHE A 176 8.180 -5.273 14.695 1.00 0.00 C ATOM 0 H PHE A 176 5.783 -3.914 8.457 1.00 0.00 H new ATOM 0 HA PHE A 176 5.190 -3.514 11.307 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.421 -5.553 10.292 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.769 -4.463 10.033 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.371 -4.810 12.894 1.00 0.00 H new ATOM 0 HD2 PHE A 176 9.420 -4.962 11.579 1.00 0.00 H new ATOM 0 HE1 PHE A 176 6.108 -5.175 15.208 1.00 0.00 H new ATOM 0 HE2 PHE A 176 10.161 -5.326 13.892 1.00 0.00 H new ATOM 0 HZ PHE A 176 8.504 -5.433 15.713 1.00 0.00 H new ATOM 370 N LEU A 177 6.667 -1.403 9.468 1.00 0.00 N ATOM 371 CA LEU A 177 7.338 -0.110 9.410 1.00 0.00 C ATOM 372 C LEU A 177 6.968 0.735 10.629 1.00 0.00 C ATOM 373 O LEU A 177 7.843 1.236 11.336 1.00 0.00 O ATOM 374 CB LEU A 177 6.966 0.623 8.119 1.00 0.00 C ATOM 375 CG LEU A 177 8.032 0.590 7.023 1.00 0.00 C ATOM 376 CD1 LEU A 177 9.161 1.557 7.347 1.00 0.00 C ATOM 377 CD2 LEU A 177 8.573 -0.822 6.842 1.00 0.00 C ATOM 0 H LEU A 177 6.206 -1.676 8.600 1.00 0.00 H new ATOM 0 HA LEU A 177 8.415 -0.275 9.417 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.048 0.188 7.724 1.00 0.00 H new ATOM 0 HB3 LEU A 177 6.748 1.663 8.360 1.00 0.00 H new ATOM 0 HG LEU A 177 7.570 0.902 6.086 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.910 1.520 6.556 1.00 0.00 H new ATOM 0 HD12 LEU A 177 8.763 2.569 7.422 1.00 0.00 H new ATOM 0 HD13 LEU A 177 9.620 1.276 8.295 1.00 0.00 H new ATOM 0 HD21 LEU A 177 9.330 -0.824 6.058 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.018 -1.164 7.777 1.00 0.00 H new ATOM 0 HD23 LEU A 177 7.759 -1.490 6.562 1.00 0.00 H new ATOM 389 N PRO A 178 5.657 0.891 10.895 1.00 0.00 N ATOM 390 CA PRO A 178 5.168 1.665 12.043 1.00 0.00 C ATOM 391 C PRO A 178 5.715 1.135 13.367 1.00 0.00 C ATOM 392 O PRO A 178 6.748 0.467 13.397 1.00 0.00 O ATOM 393 CB PRO A 178 3.647 1.472 11.980 1.00 0.00 C ATOM 394 CG PRO A 178 3.366 1.125 10.563 1.00 0.00 C ATOM 395 CD PRO A 178 4.548 0.321 10.107 1.00 0.00 C ATOM 0 HA PRO A 178 5.481 2.708 11.997 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.321 0.679 12.653 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.121 2.379 12.277 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.443 0.552 10.475 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.243 2.022 9.956 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.415 -0.742 10.307 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.718 0.425 9.035 1.00 0.00 H new ATOM 403 N LEU A 179 5.013 1.439 14.458 1.00 0.00 N ATOM 404 CA LEU A 179 5.415 0.999 15.798 1.00 0.00 C ATOM 405 C LEU A 179 6.485 1.912 16.397 1.00 0.00 C ATOM 406 O LEU A 179 6.806 1.813 17.582 1.00 0.00 O ATOM 407 CB LEU A 179 5.918 -0.448 15.771 1.00 0.00 C ATOM 408 CG LEU A 179 5.863 -1.180 17.114 1.00 0.00 C ATOM 409 CD1 LEU A 179 4.437 -1.599 17.436 1.00 0.00 C ATOM 410 CD2 LEU A 179 6.785 -2.390 17.098 1.00 0.00 C ATOM 0 H LEU A 179 4.156 1.992 14.442 1.00 0.00 H new ATOM 0 HA LEU A 179 4.530 1.054 16.431 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.328 -1.008 15.045 1.00 0.00 H new ATOM 0 HB3 LEU A 179 6.948 -0.452 15.415 1.00 0.00 H new ATOM 0 HG LEU A 179 6.204 -0.498 17.893 1.00 0.00 H new ATOM 0 HD11 LEU A 179 4.418 -2.118 18.394 1.00 0.00 H new ATOM 0 HD12 LEU A 179 3.801 -0.715 17.489 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.068 -2.265 16.656 1.00 0.00 H new ATOM 0 HD21 LEU A 179 6.734 -2.899 18.060 1.00 0.00 H new ATOM 0 HD22 LEU A 179 6.474 -3.074 16.309 1.00 0.00 H new ATOM 0 HD23 LEU A 179 7.809 -2.065 16.913 1.00 0.00 H new ATOM 422 N ARG A 180 7.024 2.806 15.578 1.00 0.00 N ATOM 423 CA ARG A 180 8.045 3.745 16.021 1.00 0.00 C ATOM 424 C ARG A 180 7.976 4.999 15.166 1.00 0.00 C ATOM 425 O ARG A 180 8.984 5.660 14.915 1.00 0.00 O ATOM 426 CB ARG A 180 9.437 3.116 15.926 1.00 0.00 C ATOM 427 CG ARG A 180 9.644 2.275 14.676 1.00 0.00 C ATOM 428 CD ARG A 180 9.974 0.831 15.019 1.00 0.00 C ATOM 429 NE ARG A 180 9.527 -0.093 13.980 1.00 0.00 N ATOM 430 CZ ARG A 180 10.191 -0.311 12.847 1.00 0.00 C ATOM 431 NH1 ARG A 180 11.330 0.326 12.603 1.00 0.00 N ATOM 432 NH2 ARG A 180 9.714 -1.167 11.955 1.00 0.00 N ATOM 0 H ARG A 180 6.768 2.900 14.595 1.00 0.00 H new ATOM 0 HA ARG A 180 7.862 4.004 17.064 1.00 0.00 H new ATOM 0 HB2 ARG A 180 10.186 3.908 15.949 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.605 2.493 16.804 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.744 2.307 14.063 1.00 0.00 H new ATOM 0 HG3 ARG A 180 10.451 2.701 14.080 1.00 0.00 H new ATOM 0 HD2 ARG A 180 11.050 0.728 15.158 1.00 0.00 H new ATOM 0 HD3 ARG A 180 9.504 0.567 15.966 1.00 0.00 H new ATOM 0 HE ARG A 180 8.655 -0.601 14.131 1.00 0.00 H new ATOM 0 HH11 ARG A 180 11.701 0.987 13.286 1.00 0.00 H new ATOM 0 HH12 ARG A 180 11.834 0.155 11.733 1.00 0.00 H new ATOM 0 HH21 ARG A 180 8.839 -1.658 12.137 1.00 0.00 H new ATOM 0 HH22 ARG A 180 10.222 -1.335 11.087 1.00 0.00 H new HETATM 446 N HSL A 181 6.710 5.306 14.708 1.00 0.00 N HETATM 447 CA HSL A 181 6.437 6.452 13.874 1.00 0.00 C HETATM 448 C HSL A 181 5.476 7.431 14.534 1.00 0.00 C HETATM 449 O HSL A 181 5.461 7.774 15.693 1.00 0.00 O HETATM 450 CB HSL A 181 5.734 6.100 12.575 1.00 0.00 C HETATM 451 CG HSL A 181 4.854 7.320 12.345 1.00 0.00 C HETATM 452 OD HSL A 181 4.611 7.881 13.610 1.00 0.00 O HETATM 0 HG3 HSL A 181 5.349 8.038 11.691 1.00 0.00 H new HETATM 0 HG2 HSL A 181 3.920 7.038 11.860 1.00 0.00 H new HETATM 0 HB3 HSL A 181 6.440 5.947 11.759 1.00 0.00 H new HETATM 0 HB2 HSL A 181 5.147 5.186 12.664 1.00 0.00 H new HETATM 0 HA HSL A 181 7.429 6.871 13.703 1.00 0.00 H new TER 459 HSL A 181