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= -1.13 X(o=-1.1,f=-1.4!) USER MOD Single : A 158 SER OG : rot 180:sc= 0.0199 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -2.277 2.061 -4.781 1.00 0.00 N ATOM 2 CA PHE A 155 -2.079 0.827 -3.974 1.00 0.00 C ATOM 3 C PHE A 155 -0.662 0.289 -4.127 1.00 0.00 C ATOM 4 O PHE A 155 0.124 0.301 -3.181 1.00 0.00 O ATOM 5 CB PHE A 155 -3.095 -0.222 -4.432 1.00 0.00 C ATOM 6 CG PHE A 155 -4.515 0.267 -4.413 1.00 0.00 C ATOM 7 CD1 PHE A 155 -5.109 0.663 -3.226 1.00 0.00 C ATOM 8 CD2 PHE A 155 -5.254 0.329 -5.584 1.00 0.00 C ATOM 9 CE1 PHE A 155 -6.417 1.111 -3.207 1.00 0.00 C ATOM 10 CE2 PHE A 155 -6.561 0.777 -5.571 1.00 0.00 C ATOM 11 CZ PHE A 155 -7.144 1.169 -4.380 1.00 0.00 C ATOM 0 HA PHE A 155 -2.228 1.061 -2.920 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -2.843 -0.542 -5.443 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -3.013 -1.099 -3.790 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -4.545 0.621 -2.306 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -4.803 0.024 -6.517 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -6.870 1.416 -2.275 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -7.127 0.821 -6.490 1.00 0.00 H new ATOM 0 HZ PHE A 155 -8.165 1.520 -4.367 1.00 0.00 H new ATOM 23 N LEU A 156 -0.344 -0.189 -5.324 1.00 0.00 N ATOM 24 CA LEU A 156 0.972 -0.736 -5.601 1.00 0.00 C ATOM 25 C LEU A 156 1.205 -0.864 -7.102 1.00 0.00 C ATOM 26 O LEU A 156 1.691 -1.888 -7.582 1.00 0.00 O ATOM 27 CB LEU A 156 1.113 -2.097 -4.925 1.00 0.00 C ATOM 28 CG LEU A 156 0.115 -3.160 -5.388 1.00 0.00 C ATOM 29 CD1 LEU A 156 0.771 -4.129 -6.362 1.00 0.00 C ATOM 30 CD2 LEU A 156 -0.462 -3.906 -4.194 1.00 0.00 C ATOM 0 H LEU A 156 -0.984 -0.207 -6.118 1.00 0.00 H new ATOM 0 HA LEU A 156 1.724 -0.055 -5.202 1.00 0.00 H new ATOM 0 HB2 LEU A 156 2.123 -2.469 -5.100 1.00 0.00 H new ATOM 0 HB3 LEU A 156 1.004 -1.963 -3.849 1.00 0.00 H new ATOM 0 HG LEU A 156 -0.702 -2.659 -5.907 1.00 0.00 H new ATOM 0 HD11 LEU A 156 0.043 -4.876 -6.678 1.00 0.00 H new ATOM 0 HD12 LEU A 156 1.131 -3.582 -7.233 1.00 0.00 H new ATOM 0 HD13 LEU A 156 1.610 -4.624 -5.873 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -1.170 -4.658 -4.542 1.00 0.00 H new ATOM 0 HD22 LEU A 156 0.344 -4.393 -3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -0.974 -3.202 -3.538 1.00 0.00 H new ATOM 42 N GLN A 157 0.860 0.186 -7.842 1.00 0.00 N ATOM 43 CA GLN A 157 1.037 0.188 -9.290 1.00 0.00 C ATOM 44 C GLN A 157 0.800 1.575 -9.881 1.00 0.00 C ATOM 45 O GLN A 157 1.467 1.969 -10.838 1.00 0.00 O ATOM 46 CB GLN A 157 0.098 -0.827 -9.945 1.00 0.00 C ATOM 47 CG GLN A 157 -1.313 -0.801 -9.380 1.00 0.00 C ATOM 48 CD GLN A 157 -1.635 -2.030 -8.551 1.00 0.00 C ATOM 49 OE1 GLN A 157 -1.131 -3.122 -8.817 1.00 0.00 O ATOM 50 NE2 GLN A 157 -2.478 -1.856 -7.541 1.00 0.00 N ATOM 0 H GLN A 157 0.458 1.044 -7.464 1.00 0.00 H new ATOM 0 HA GLN A 157 2.069 -0.095 -9.496 1.00 0.00 H new ATOM 0 HB2 GLN A 157 0.055 -0.632 -11.017 1.00 0.00 H new ATOM 0 HB3 GLN A 157 0.513 -1.827 -9.820 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -1.437 0.090 -8.764 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -2.027 -0.724 -10.200 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -2.871 -0.933 -7.358 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -2.733 -2.646 -6.948 1.00 0.00 H new ATOM 59 N SER A 158 -0.142 2.315 -9.308 1.00 0.00 N ATOM 60 CA SER A 158 -0.446 3.657 -9.786 1.00 0.00 C ATOM 61 C SER A 158 0.663 4.623 -9.386 1.00 0.00 C ATOM 62 O SER A 158 0.438 5.577 -8.641 1.00 0.00 O ATOM 63 CB SER A 158 -1.788 4.135 -9.225 1.00 0.00 C ATOM 64 OG SER A 158 -2.620 3.037 -8.890 1.00 0.00 O ATOM 0 H SER A 158 -0.706 2.009 -8.515 1.00 0.00 H new ATOM 0 HA SER A 158 -0.514 3.629 -10.874 1.00 0.00 H new ATOM 0 HB2 SER A 158 -1.618 4.750 -8.341 1.00 0.00 H new ATOM 0 HB3 SER A 158 -2.290 4.765 -9.960 1.00 0.00 H new ATOM 0 HG SER A 158 -3.470 3.368 -8.532 1.00 0.00 H new ATOM 70 N ASP A 159 1.869 4.355 -9.880 1.00 0.00 N ATOM 71 CA ASP A 159 3.035 5.179 -9.578 1.00 0.00 C ATOM 72 C ASP A 159 3.501 4.944 -8.146 1.00 0.00 C ATOM 73 O ASP A 159 4.629 4.512 -7.915 1.00 0.00 O ATOM 74 CB ASP A 159 2.725 6.665 -9.793 1.00 0.00 C ATOM 75 CG ASP A 159 3.553 7.272 -10.910 1.00 0.00 C ATOM 76 OD1 ASP A 159 4.671 6.773 -11.158 1.00 0.00 O ATOM 77 OD2 ASP A 159 3.084 8.246 -11.536 1.00 0.00 O ATOM 0 H ASP A 159 2.064 3.566 -10.497 1.00 0.00 H new ATOM 0 HA ASP A 159 3.835 4.891 -10.260 1.00 0.00 H new ATOM 0 HB2 ASP A 159 1.666 6.783 -10.024 1.00 0.00 H new ATOM 0 HB3 ASP A 159 2.912 7.210 -8.868 1.00 0.00 H new ATOM 82 N VAL A 160 2.621 5.231 -7.193 1.00 0.00 N ATOM 83 CA VAL A 160 2.921 5.055 -5.775 1.00 0.00 C ATOM 84 C VAL A 160 3.961 6.065 -5.297 1.00 0.00 C ATOM 85 O VAL A 160 3.709 6.851 -4.383 1.00 0.00 O ATOM 86 CB VAL A 160 3.425 3.628 -5.485 1.00 0.00 C ATOM 87 CG1 VAL A 160 3.704 3.444 -3.999 1.00 0.00 C ATOM 88 CG2 VAL A 160 2.421 2.596 -5.977 1.00 0.00 C ATOM 0 H VAL A 160 1.685 5.590 -7.379 1.00 0.00 H new ATOM 0 HA VAL A 160 1.991 5.222 -5.231 1.00 0.00 H new ATOM 0 HB VAL A 160 4.360 3.480 -6.025 1.00 0.00 H new ATOM 0 HG11 VAL A 160 4.059 2.429 -3.818 1.00 0.00 H new ATOM 0 HG12 VAL A 160 4.465 4.156 -3.681 1.00 0.00 H new ATOM 0 HG13 VAL A 160 2.788 3.614 -3.433 1.00 0.00 H new ATOM 0 HG21 VAL A 160 2.794 1.594 -5.763 1.00 0.00 H new ATOM 0 HG22 VAL A 160 1.468 2.744 -5.469 1.00 0.00 H new ATOM 0 HG23 VAL A 160 2.280 2.709 -7.052 1.00 0.00 H new ATOM 98 N PHE A 161 5.131 6.030 -5.924 1.00 0.00 N ATOM 99 CA PHE A 161 6.228 6.928 -5.581 1.00 0.00 C ATOM 100 C PHE A 161 6.000 8.343 -6.110 1.00 0.00 C ATOM 101 O PHE A 161 6.896 9.182 -6.045 1.00 0.00 O ATOM 102 CB PHE A 161 7.550 6.374 -6.120 1.00 0.00 C ATOM 103 CG PHE A 161 7.683 6.465 -7.614 1.00 0.00 C ATOM 104 CD1 PHE A 161 8.213 7.601 -8.207 1.00 0.00 C ATOM 105 CD2 PHE A 161 7.279 5.416 -8.425 1.00 0.00 C ATOM 106 CE1 PHE A 161 8.337 7.687 -9.581 1.00 0.00 C ATOM 107 CE2 PHE A 161 7.402 5.498 -9.799 1.00 0.00 C ATOM 108 CZ PHE A 161 7.932 6.635 -10.378 1.00 0.00 C ATOM 0 H PHE A 161 5.346 5.381 -6.681 1.00 0.00 H new ATOM 0 HA PHE A 161 6.272 6.988 -4.494 1.00 0.00 H new ATOM 0 HB2 PHE A 161 8.375 6.916 -5.658 1.00 0.00 H new ATOM 0 HB3 PHE A 161 7.645 5.331 -5.819 1.00 0.00 H new ATOM 0 HD1 PHE A 161 8.532 8.427 -7.589 1.00 0.00 H new ATOM 0 HD2 PHE A 161 6.864 4.525 -7.978 1.00 0.00 H new ATOM 0 HE1 PHE A 161 8.751 8.577 -10.031 1.00 0.00 H new ATOM 0 HE2 PHE A 161 7.084 4.674 -10.420 1.00 0.00 H new ATOM 0 HZ PHE A 161 8.029 6.701 -11.452 1.00 0.00 H new ATOM 118 N PHE A 162 4.805 8.608 -6.632 1.00 0.00 N ATOM 119 CA PHE A 162 4.485 9.926 -7.163 1.00 0.00 C ATOM 120 C PHE A 162 2.989 10.085 -7.413 1.00 0.00 C ATOM 121 O PHE A 162 2.558 11.088 -7.982 1.00 0.00 O ATOM 122 CB PHE A 162 5.245 10.191 -8.460 1.00 0.00 C ATOM 123 CG PHE A 162 6.058 11.459 -8.450 1.00 0.00 C ATOM 124 CD1 PHE A 162 6.740 11.861 -7.312 1.00 0.00 C ATOM 125 CD2 PHE A 162 6.139 12.248 -9.586 1.00 0.00 C ATOM 126 CE1 PHE A 162 7.487 13.024 -7.308 1.00 0.00 C ATOM 127 CE2 PHE A 162 6.884 13.411 -9.589 1.00 0.00 C ATOM 128 CZ PHE A 162 7.558 13.800 -8.449 1.00 0.00 C ATOM 0 H PHE A 162 4.046 7.929 -6.698 1.00 0.00 H new ATOM 0 HA PHE A 162 4.790 10.653 -6.410 1.00 0.00 H new ATOM 0 HB2 PHE A 162 5.908 9.349 -8.658 1.00 0.00 H new ATOM 0 HB3 PHE A 162 4.532 10.236 -9.283 1.00 0.00 H new ATOM 0 HD1 PHE A 162 6.687 11.258 -6.418 1.00 0.00 H new ATOM 0 HD2 PHE A 162 5.613 11.950 -10.481 1.00 0.00 H new ATOM 0 HE1 PHE A 162 8.014 13.326 -6.415 1.00 0.00 H new ATOM 0 HE2 PHE A 162 6.939 14.015 -10.482 1.00 0.00 H new ATOM 0 HZ PHE A 162 8.140 14.710 -8.449 1.00 0.00 H new ATOM 138 N LEU A 163 2.187 9.122 -6.958 1.00 0.00 N ATOM 139 CA LEU A 163 0.749 9.223 -7.121 1.00 0.00 C ATOM 140 C LEU A 163 0.271 10.419 -6.321 1.00 0.00 C ATOM 141 O LEU A 163 -0.697 11.087 -6.679 1.00 0.00 O ATOM 142 CB LEU A 163 0.055 7.948 -6.639 1.00 0.00 C ATOM 143 CG LEU A 163 -1.409 7.809 -7.057 1.00 0.00 C ATOM 144 CD1 LEU A 163 -1.548 7.917 -8.568 1.00 0.00 C ATOM 145 CD2 LEU A 163 -1.980 6.489 -6.561 1.00 0.00 C ATOM 0 H LEU A 163 2.508 8.279 -6.482 1.00 0.00 H new ATOM 0 HA LEU A 163 0.504 9.349 -8.175 1.00 0.00 H new ATOM 0 HB2 LEU A 163 0.608 7.087 -7.016 1.00 0.00 H new ATOM 0 HB3 LEU A 163 0.111 7.911 -5.551 1.00 0.00 H new ATOM 0 HG LEU A 163 -1.975 8.623 -6.603 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -2.597 7.815 -8.845 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -1.178 8.887 -8.899 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -0.969 7.126 -9.044 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -3.023 6.406 -6.867 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -1.410 5.663 -6.987 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -1.917 6.451 -5.473 1.00 0.00 H new ATOM 157 N PHE A 164 0.997 10.690 -5.236 1.00 0.00 N ATOM 158 CA PHE A 164 0.708 11.820 -4.363 1.00 0.00 C ATOM 159 C PHE A 164 -0.663 11.702 -3.685 1.00 0.00 C ATOM 160 O PHE A 164 -0.977 12.472 -2.778 1.00 0.00 O ATOM 161 CB PHE A 164 0.840 13.128 -5.164 1.00 0.00 C ATOM 162 CG PHE A 164 -0.462 13.807 -5.503 1.00 0.00 C ATOM 163 CD1 PHE A 164 -1.160 14.518 -4.539 1.00 0.00 C ATOM 164 CD2 PHE A 164 -0.981 13.742 -6.787 1.00 0.00 C ATOM 165 CE1 PHE A 164 -2.351 15.147 -4.849 1.00 0.00 C ATOM 166 CE2 PHE A 164 -2.171 14.368 -7.101 1.00 0.00 C ATOM 167 CZ PHE A 164 -2.857 15.072 -6.132 1.00 0.00 C ATOM 0 H PHE A 164 1.799 10.132 -4.941 1.00 0.00 H new ATOM 0 HA PHE A 164 1.437 11.823 -3.553 1.00 0.00 H new ATOM 0 HB2 PHE A 164 1.456 13.823 -4.594 1.00 0.00 H new ATOM 0 HB3 PHE A 164 1.373 12.915 -6.091 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -0.769 14.581 -3.534 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -0.448 13.195 -7.551 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -2.886 15.697 -4.089 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -2.565 14.307 -8.105 1.00 0.00 H new ATOM 0 HZ PHE A 164 -3.787 15.563 -6.376 1.00 0.00 H new ATOM 177 N LEU A 165 -1.471 10.732 -4.110 1.00 0.00 N ATOM 178 CA LEU A 165 -2.787 10.531 -3.515 1.00 0.00 C ATOM 179 C LEU A 165 -2.660 9.999 -2.095 1.00 0.00 C ATOM 180 O LEU A 165 -2.849 10.729 -1.122 1.00 0.00 O ATOM 181 CB LEU A 165 -3.618 9.560 -4.354 1.00 0.00 C ATOM 182 CG LEU A 165 -4.565 10.219 -5.358 1.00 0.00 C ATOM 183 CD1 LEU A 165 -5.262 9.165 -6.204 1.00 0.00 C ATOM 184 CD2 LEU A 165 -5.586 11.087 -4.635 1.00 0.00 C ATOM 0 H LEU A 165 -1.238 10.079 -4.858 1.00 0.00 H new ATOM 0 HA LEU A 165 -3.292 11.497 -3.488 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -2.940 8.900 -4.896 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -4.204 8.933 -3.682 1.00 0.00 H new ATOM 0 HG LEU A 165 -3.978 10.856 -6.020 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -5.932 9.652 -6.913 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -4.517 8.585 -6.749 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -5.837 8.502 -5.558 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -6.252 11.549 -5.364 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -6.168 10.470 -3.951 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -5.069 11.864 -4.072 1.00 0.00 H new ATOM 196 N LEU A 166 -2.346 8.713 -1.993 1.00 0.00 N ATOM 197 CA LEU A 166 -2.199 8.055 -0.706 1.00 0.00 C ATOM 198 C LEU A 166 -1.456 6.733 -0.882 1.00 0.00 C ATOM 199 O LEU A 166 -1.936 5.678 -0.470 1.00 0.00 O ATOM 200 CB LEU A 166 -3.582 7.823 -0.092 1.00 0.00 C ATOM 201 CG LEU A 166 -3.895 8.669 1.144 1.00 0.00 C ATOM 202 CD1 LEU A 166 -5.380 8.990 1.212 1.00 0.00 C ATOM 203 CD2 LEU A 166 -3.444 7.952 2.408 1.00 0.00 C ATOM 0 H LEU A 166 -2.188 8.103 -2.795 1.00 0.00 H new ATOM 0 HA LEU A 166 -1.619 8.687 -0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -4.338 8.024 -0.851 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -3.671 6.770 0.176 1.00 0.00 H new ATOM 0 HG LEU A 166 -3.346 9.607 1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -5.582 9.592 2.098 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -5.673 9.545 0.321 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -5.951 8.063 1.266 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -3.674 8.568 3.277 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -3.965 6.998 2.491 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -2.369 7.776 2.363 1.00 0.00 H new ATOM 215 N PRO A 167 -0.273 6.775 -1.519 1.00 0.00 N ATOM 216 CA PRO A 167 0.532 5.579 -1.773 1.00 0.00 C ATOM 217 C PRO A 167 0.812 4.770 -0.512 1.00 0.00 C ATOM 218 O PRO A 167 1.624 5.164 0.326 1.00 0.00 O ATOM 219 CB PRO A 167 1.842 6.120 -2.354 1.00 0.00 C ATOM 220 CG PRO A 167 1.818 7.591 -2.098 1.00 0.00 C ATOM 221 CD PRO A 167 0.370 7.982 -2.056 1.00 0.00 C ATOM 0 HA PRO A 167 0.008 4.894 -2.439 1.00 0.00 H new ATOM 0 HB2 PRO A 167 2.704 5.653 -1.878 1.00 0.00 H new ATOM 0 HB3 PRO A 167 1.914 5.909 -3.421 1.00 0.00 H new ATOM 0 HG2 PRO A 167 2.314 7.831 -1.158 1.00 0.00 H new ATOM 0 HG3 PRO A 167 2.345 8.132 -2.884 1.00 0.00 H new ATOM 0 HD2 PRO A 167 0.203 8.849 -1.417 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -0.010 8.237 -3.045 1.00 0.00 H new ATOM 229 N PRO A 168 0.151 3.612 -0.372 1.00 0.00 N ATOM 230 CA PRO A 168 0.335 2.722 0.779 1.00 0.00 C ATOM 231 C PRO A 168 1.609 1.888 0.661 1.00 0.00 C ATOM 232 O PRO A 168 1.586 0.671 0.842 1.00 0.00 O ATOM 233 CB PRO A 168 -0.896 1.825 0.698 1.00 0.00 C ATOM 234 CG PRO A 168 -1.161 1.721 -0.764 1.00 0.00 C ATOM 235 CD PRO A 168 -0.826 3.068 -1.335 1.00 0.00 C ATOM 0 HA PRO A 168 0.436 3.264 1.719 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -0.709 0.847 1.142 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.743 2.259 1.229 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.550 0.941 -1.218 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.202 1.463 -0.956 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.402 2.986 -2.336 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.709 3.702 -1.414 1.00 0.00 H new ATOM 243 N ILE A 169 2.717 2.552 0.346 1.00 0.00 N ATOM 244 CA ILE A 169 4.004 1.882 0.189 1.00 0.00 C ATOM 245 C ILE A 169 4.626 1.549 1.534 1.00 0.00 C ATOM 246 O ILE A 169 5.183 0.472 1.732 1.00 0.00 O ATOM 247 CB ILE A 169 4.994 2.768 -0.600 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.153 1.925 -1.136 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.520 3.911 0.270 1.00 0.00 C ATOM 250 CD1 ILE A 169 6.940 2.609 -2.233 1.00 0.00 C ATOM 0 H ILE A 169 2.749 3.560 0.194 1.00 0.00 H new ATOM 0 HA ILE A 169 3.813 0.959 -0.359 1.00 0.00 H new ATOM 0 HB ILE A 169 4.461 3.205 -1.444 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.826 1.683 -0.314 1.00 0.00 H new ATOM 0 HG13 ILE A 169 5.761 0.982 -1.515 1.00 0.00 H new ATOM 0 HG21 ILE A 169 6.215 4.519 -0.309 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.686 4.529 0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 169 6.035 3.500 1.138 1.00 0.00 H new ATOM 0 HD11 ILE A 169 7.746 1.954 -2.565 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.280 2.827 -3.073 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.362 3.539 -1.852 1.00 0.00 H new ATOM 262 N ILE A 170 4.554 2.515 2.431 1.00 0.00 N ATOM 263 CA ILE A 170 5.132 2.402 3.757 1.00 0.00 C ATOM 264 C ILE A 170 4.359 1.437 4.650 1.00 0.00 C ATOM 265 O ILE A 170 4.955 0.601 5.328 1.00 0.00 O ATOM 266 CB ILE A 170 5.201 3.781 4.420 1.00 0.00 C ATOM 267 CG1 ILE A 170 3.790 4.342 4.579 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.081 4.714 3.596 1.00 0.00 C ATOM 269 CD1 ILE A 170 3.712 5.856 4.602 1.00 0.00 C ATOM 0 H ILE A 170 4.089 3.406 2.258 1.00 0.00 H new ATOM 0 HA ILE A 170 6.137 1.998 3.635 1.00 0.00 H new ATOM 0 HB ILE A 170 5.648 3.691 5.410 1.00 0.00 H new ATOM 0 HG12 ILE A 170 3.172 3.972 3.761 1.00 0.00 H new ATOM 0 HG13 ILE A 170 3.361 3.955 5.503 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.124 5.692 4.076 1.00 0.00 H new ATOM 0 HG22 ILE A 170 7.087 4.299 3.527 1.00 0.00 H new ATOM 0 HG23 ILE A 170 5.663 4.819 2.595 1.00 0.00 H new ATOM 0 HD11 ILE A 170 2.673 6.165 4.718 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.300 6.238 5.437 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.107 6.255 3.668 1.00 0.00 H new ATOM 281 N LEU A 171 3.037 1.539 4.646 1.00 0.00 N ATOM 282 CA LEU A 171 2.219 0.649 5.462 1.00 0.00 C ATOM 283 C LEU A 171 2.398 -0.787 4.983 1.00 0.00 C ATOM 284 O LEU A 171 2.772 -1.670 5.752 1.00 0.00 O ATOM 285 CB LEU A 171 0.738 1.048 5.409 1.00 0.00 C ATOM 286 CG LEU A 171 0.255 1.623 4.073 1.00 0.00 C ATOM 287 CD1 LEU A 171 -1.040 0.954 3.638 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.067 3.131 4.179 1.00 0.00 C ATOM 0 H LEU A 171 2.513 2.219 4.095 1.00 0.00 H new ATOM 0 HA LEU A 171 2.546 0.731 6.499 1.00 0.00 H new ATOM 0 HB2 LEU A 171 0.135 0.171 5.646 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.550 1.785 6.190 1.00 0.00 H new ATOM 0 HG LEU A 171 1.015 1.421 3.318 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -1.366 1.376 2.688 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.875 -0.117 3.522 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -1.808 1.123 4.393 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.276 3.523 3.222 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.673 3.352 4.948 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.016 3.598 4.443 1.00 0.00 H new ATOM 300 N ASP A 172 2.151 -1.000 3.696 1.00 0.00 N ATOM 301 CA ASP A 172 2.303 -2.313 3.086 1.00 0.00 C ATOM 302 C ASP A 172 3.779 -2.653 2.852 1.00 0.00 C ATOM 303 O ASP A 172 4.093 -3.702 2.291 1.00 0.00 O ATOM 304 CB ASP A 172 1.539 -2.375 1.762 1.00 0.00 C ATOM 305 CG ASP A 172 0.036 -2.339 1.962 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.484 -3.191 2.714 1.00 0.00 O ATOM 307 OD2 ASP A 172 -0.621 -1.459 1.368 1.00 0.00 O ATOM 0 H ASP A 172 1.842 -0.273 3.051 1.00 0.00 H new ATOM 0 HA ASP A 172 1.890 -3.049 3.775 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.840 -1.538 1.132 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.811 -3.287 1.231 1.00 0.00 H new ATOM 312 N ALA A 173 4.683 -1.769 3.284 1.00 0.00 N ATOM 313 CA ALA A 173 6.112 -2.005 3.109 1.00 0.00 C ATOM 314 C ALA A 173 6.579 -3.088 4.069 1.00 0.00 C ATOM 315 O ALA A 173 7.184 -4.081 3.666 1.00 0.00 O ATOM 316 CB ALA A 173 6.900 -0.722 3.339 1.00 0.00 C ATOM 0 H ALA A 173 4.451 -0.893 3.752 1.00 0.00 H new ATOM 0 HA ALA A 173 6.288 -2.336 2.086 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.963 -0.919 3.204 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.578 0.036 2.625 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.723 -0.363 4.353 1.00 0.00 H new ATOM 322 N GLY A 174 6.268 -2.892 5.343 1.00 0.00 N ATOM 323 CA GLY A 174 6.626 -3.856 6.364 1.00 0.00 C ATOM 324 C GLY A 174 5.399 -4.357 7.100 1.00 0.00 C ATOM 325 O GLY A 174 5.427 -5.415 7.727 1.00 0.00 O ATOM 0 H GLY A 174 5.769 -2.073 5.690 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.148 -4.697 5.907 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.317 -3.399 7.073 1.00 0.00 H new ATOM 329 N TYR A 175 4.316 -3.582 7.008 1.00 0.00 N ATOM 330 CA TYR A 175 3.046 -3.910 7.644 1.00 0.00 C ATOM 331 C TYR A 175 3.085 -3.688 9.157 1.00 0.00 C ATOM 332 O TYR A 175 2.042 -3.662 9.810 1.00 0.00 O ATOM 333 CB TYR A 175 2.638 -5.351 7.334 1.00 0.00 C ATOM 334 CG TYR A 175 1.299 -5.742 7.920 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.127 -5.127 7.500 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.211 -6.730 8.894 1.00 0.00 C ATOM 337 CE1 TYR A 175 -1.097 -5.484 8.035 1.00 0.00 C ATOM 338 CE2 TYR A 175 -0.009 -7.091 9.432 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.160 -6.466 9.000 1.00 0.00 C ATOM 340 OH TYR A 175 -2.375 -6.825 9.535 1.00 0.00 O ATOM 0 H TYR A 175 4.299 -2.705 6.487 1.00 0.00 H new ATOM 0 HA TYR A 175 2.300 -3.232 7.229 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.605 -5.486 6.253 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.403 -6.026 7.716 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.172 -4.358 6.743 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.110 -7.223 9.235 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.999 -4.996 7.698 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -0.061 -7.860 10.188 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.243 -7.532 10.201 1.00 0.00 H new ATOM 350 N PHE A 176 4.280 -3.502 9.711 1.00 0.00 N ATOM 351 CA PHE A 176 4.424 -3.255 11.139 1.00 0.00 C ATOM 352 C PHE A 176 4.460 -1.754 11.383 1.00 0.00 C ATOM 353 O PHE A 176 5.310 -1.243 12.113 1.00 0.00 O ATOM 354 CB PHE A 176 5.702 -3.910 11.672 1.00 0.00 C ATOM 355 CG PHE A 176 5.532 -5.362 12.016 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.689 -6.339 11.047 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.214 -5.749 13.308 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.534 -7.676 11.361 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.058 -7.084 13.627 1.00 0.00 C ATOM 360 CZ PHE A 176 5.217 -8.050 12.652 1.00 0.00 C ATOM 0 H PHE A 176 5.159 -3.518 9.193 1.00 0.00 H new ATOM 0 HA PHE A 176 3.576 -3.690 11.667 1.00 0.00 H new ATOM 0 HB2 PHE A 176 6.490 -3.811 10.925 1.00 0.00 H new ATOM 0 HB3 PHE A 176 6.034 -3.371 12.559 1.00 0.00 H new ATOM 0 HD1 PHE A 176 5.935 -6.053 10.035 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.087 -4.999 14.074 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.661 -8.428 10.597 1.00 0.00 H new ATOM 0 HE2 PHE A 176 4.812 -7.373 14.638 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.094 -9.094 12.899 1.00 0.00 H new ATOM 370 N LEU A 177 3.533 -1.057 10.735 1.00 0.00 N ATOM 371 CA LEU A 177 3.435 0.390 10.828 1.00 0.00 C ATOM 372 C LEU A 177 4.766 1.052 10.485 1.00 0.00 C ATOM 373 O LEU A 177 5.288 1.860 11.254 1.00 0.00 O ATOM 374 CB LEU A 177 2.967 0.812 12.223 1.00 0.00 C ATOM 375 CG LEU A 177 1.463 0.675 12.468 1.00 0.00 C ATOM 376 CD1 LEU A 177 1.180 0.473 13.948 1.00 0.00 C ATOM 377 CD2 LEU A 177 0.726 1.898 11.943 1.00 0.00 C ATOM 0 H LEU A 177 2.829 -1.482 10.131 1.00 0.00 H new ATOM 0 HA LEU A 177 2.695 0.724 10.101 1.00 0.00 H new ATOM 0 HB2 LEU A 177 3.497 0.214 12.964 1.00 0.00 H new ATOM 0 HB3 LEU A 177 3.254 1.851 12.388 1.00 0.00 H new ATOM 0 HG LEU A 177 1.103 -0.201 11.929 1.00 0.00 H new ATOM 0 HD11 LEU A 177 0.105 0.378 14.103 1.00 0.00 H new ATOM 0 HD12 LEU A 177 1.678 -0.433 14.293 1.00 0.00 H new ATOM 0 HD13 LEU A 177 1.553 1.329 14.510 1.00 0.00 H new ATOM 0 HD21 LEU A 177 -0.343 1.785 12.125 1.00 0.00 H new ATOM 0 HD22 LEU A 177 1.089 2.789 12.455 1.00 0.00 H new ATOM 0 HD23 LEU A 177 0.903 1.998 10.872 1.00 0.00 H new ATOM 389 N PRO A 178 5.328 0.714 9.312 1.00 0.00 N ATOM 390 CA PRO A 178 6.605 1.268 8.843 1.00 0.00 C ATOM 391 C PRO A 178 6.515 2.767 8.565 1.00 0.00 C ATOM 392 O PRO A 178 6.666 3.208 7.425 1.00 0.00 O ATOM 393 CB PRO A 178 6.869 0.495 7.541 1.00 0.00 C ATOM 394 CG PRO A 178 5.999 -0.703 7.623 1.00 0.00 C ATOM 395 CD PRO A 178 4.773 -0.242 8.342 1.00 0.00 C ATOM 0 HA PRO A 178 7.396 1.162 9.585 1.00 0.00 H new ATOM 0 HB2 PRO A 178 6.627 1.100 6.667 1.00 0.00 H new ATOM 0 HB3 PRO A 178 7.919 0.215 7.454 1.00 0.00 H new ATOM 0 HG2 PRO A 178 5.755 -1.083 6.631 1.00 0.00 H new ATOM 0 HG3 PRO A 178 6.492 -1.512 8.162 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.058 0.230 7.668 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.254 -1.065 8.832 1.00 0.00 H new ATOM 403 N LEU A 179 6.269 3.544 9.613 1.00 0.00 N ATOM 404 CA LEU A 179 6.158 4.993 9.485 1.00 0.00 C ATOM 405 C LEU A 179 7.536 5.641 9.418 1.00 0.00 C ATOM 406 O LEU A 179 7.917 6.215 8.397 1.00 0.00 O ATOM 407 CB LEU A 179 5.373 5.568 10.666 1.00 0.00 C ATOM 408 CG LEU A 179 3.975 6.084 10.325 1.00 0.00 C ATOM 409 CD1 LEU A 179 4.053 7.192 9.287 1.00 0.00 C ATOM 410 CD2 LEU A 179 3.096 4.945 9.828 1.00 0.00 C ATOM 0 H LEU A 179 6.142 3.195 10.563 1.00 0.00 H new ATOM 0 HA LEU A 179 5.627 5.212 8.558 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.282 4.798 11.432 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.949 6.385 11.102 1.00 0.00 H new ATOM 0 HG LEU A 179 3.528 6.495 11.230 1.00 0.00 H new ATOM 0 HD11 LEU A 179 3.048 7.547 9.057 1.00 0.00 H new ATOM 0 HD12 LEU A 179 4.648 8.017 9.679 1.00 0.00 H new ATOM 0 HD13 LEU A 179 4.519 6.808 8.379 1.00 0.00 H new ATOM 0 HD21 LEU A 179 2.104 5.328 9.589 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.540 4.506 8.935 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.014 4.184 10.604 1.00 0.00 H new ATOM 422 N ARG A 180 8.275 5.545 10.515 1.00 0.00 N ATOM 423 CA ARG A 180 9.609 6.121 10.594 1.00 0.00 C ATOM 424 C ARG A 180 10.651 5.139 10.068 1.00 0.00 C ATOM 425 O ARG A 180 11.743 5.017 10.627 1.00 0.00 O ATOM 426 CB ARG A 180 9.933 6.504 12.040 1.00 0.00 C ATOM 427 CG ARG A 180 8.762 7.132 12.784 1.00 0.00 C ATOM 428 CD ARG A 180 8.330 6.278 13.966 1.00 0.00 C ATOM 429 NE ARG A 180 7.349 5.266 13.580 1.00 0.00 N ATOM 430 CZ ARG A 180 7.207 4.092 14.193 1.00 0.00 C ATOM 431 NH1 ARG A 180 7.961 3.785 15.243 1.00 0.00 N ATOM 432 NH2 ARG A 180 6.303 3.225 13.760 1.00 0.00 N ATOM 0 H ARG A 180 7.971 5.071 11.366 1.00 0.00 H new ATOM 0 HA ARG A 180 9.634 7.017 9.974 1.00 0.00 H new ATOM 0 HB2 ARG A 180 10.258 5.614 12.578 1.00 0.00 H new ATOM 0 HB3 ARG A 180 10.770 7.202 12.043 1.00 0.00 H new ATOM 0 HG2 ARG A 180 9.043 8.125 13.135 1.00 0.00 H new ATOM 0 HG3 ARG A 180 7.923 7.261 12.101 1.00 0.00 H new ATOM 0 HD2 ARG A 180 9.203 5.790 14.399 1.00 0.00 H new ATOM 0 HD3 ARG A 180 7.906 6.918 14.740 1.00 0.00 H new ATOM 0 HE ARG A 180 6.735 5.471 12.792 1.00 0.00 H new ATOM 0 HH11 ARG A 180 8.654 4.450 15.585 1.00 0.00 H new ATOM 0 HH12 ARG A 180 7.846 2.884 15.707 1.00 0.00 H new ATOM 0 HH21 ARG A 180 5.717 3.457 12.958 1.00 0.00 H new ATOM 0 HH22 ARG A 180 6.193 2.326 14.229 1.00 0.00 H new HETATM 446 N HSL A 181 10.276 4.422 8.948 1.00 0.00 N HETATM 447 CA HSL A 181 11.148 3.447 8.325 1.00 0.00 C HETATM 448 C HSL A 181 11.497 3.821 6.891 1.00 0.00 C HETATM 449 O HSL A 181 12.253 4.689 6.524 1.00 0.00 O HETATM 450 CB HSL A 181 10.529 2.067 8.178 1.00 0.00 C HETATM 451 CG HSL A 181 10.015 2.098 6.747 1.00 0.00 C HETATM 452 OD HSL A 181 10.821 3.017 6.055 1.00 0.00 O HETATM 0 HG3 HSL A 181 10.075 1.109 6.292 1.00 0.00 H new HETATM 0 HG2 HSL A 181 8.968 2.400 6.717 1.00 0.00 H new HETATM 0 HB3 HSL A 181 11.261 1.274 8.331 1.00 0.00 H new HETATM 0 HB2 HSL A 181 9.726 1.902 8.896 1.00 0.00 H new HETATM 0 HA HSL A 181 12.007 3.435 8.995 1.00 0.00 H new TER 459 HSL A 181