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= -0.288 X(o=-0.29,f=-0.29) USER MOD Single : A 158 SER OG : rot -50:sc= -0.899 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 15.374 11.110 0.462 1.00 0.00 N ATOM 2 CA PHE A 155 14.807 9.735 0.457 1.00 0.00 C ATOM 3 C PHE A 155 14.030 9.462 -0.826 1.00 0.00 C ATOM 4 O PHE A 155 13.674 10.386 -1.558 1.00 0.00 O ATOM 5 CB PHE A 155 13.892 9.583 1.672 1.00 0.00 C ATOM 6 CG PHE A 155 14.564 8.938 2.852 1.00 0.00 C ATOM 7 CD1 PHE A 155 15.685 9.514 3.428 1.00 0.00 C ATOM 8 CD2 PHE A 155 14.072 7.759 3.385 1.00 0.00 C ATOM 9 CE1 PHE A 155 16.304 8.922 4.512 1.00 0.00 C ATOM 10 CE2 PHE A 155 14.687 7.163 4.469 1.00 0.00 C ATOM 11 CZ PHE A 155 15.804 7.745 5.034 1.00 0.00 C ATOM 0 HA PHE A 155 15.621 9.012 0.506 1.00 0.00 H new ATOM 0 HB2 PHE A 155 13.525 10.566 1.966 1.00 0.00 H new ATOM 0 HB3 PHE A 155 13.022 8.989 1.390 1.00 0.00 H new ATOM 0 HD1 PHE A 155 16.079 10.435 3.025 1.00 0.00 H new ATOM 0 HD2 PHE A 155 13.197 7.300 2.948 1.00 0.00 H new ATOM 0 HE1 PHE A 155 17.178 9.379 4.951 1.00 0.00 H new ATOM 0 HE2 PHE A 155 14.294 6.242 4.874 1.00 0.00 H new ATOM 0 HZ PHE A 155 16.286 7.281 5.882 1.00 0.00 H new ATOM 23 N LEU A 156 13.773 8.187 -1.094 1.00 0.00 N ATOM 24 CA LEU A 156 13.045 7.786 -2.286 1.00 0.00 C ATOM 25 C LEU A 156 12.577 6.336 -2.178 1.00 0.00 C ATOM 26 O LEU A 156 13.368 5.435 -1.902 1.00 0.00 O ATOM 27 CB LEU A 156 13.923 7.969 -3.525 1.00 0.00 C ATOM 28 CG LEU A 156 15.122 7.023 -3.622 1.00 0.00 C ATOM 29 CD1 LEU A 156 15.677 7.008 -5.038 1.00 0.00 C ATOM 30 CD2 LEU A 156 16.203 7.426 -2.627 1.00 0.00 C ATOM 0 H LEU A 156 14.061 7.412 -0.497 1.00 0.00 H new ATOM 0 HA LEU A 156 12.164 8.421 -2.379 1.00 0.00 H new ATOM 0 HB2 LEU A 156 13.304 7.836 -4.412 1.00 0.00 H new ATOM 0 HB3 LEU A 156 14.289 8.996 -3.543 1.00 0.00 H new ATOM 0 HG LEU A 156 14.786 6.016 -3.375 1.00 0.00 H new ATOM 0 HD11 LEU A 156 16.529 6.330 -5.088 1.00 0.00 H new ATOM 0 HD12 LEU A 156 14.904 6.671 -5.728 1.00 0.00 H new ATOM 0 HD13 LEU A 156 15.996 8.013 -5.314 1.00 0.00 H new ATOM 0 HD21 LEU A 156 17.048 6.742 -2.710 1.00 0.00 H new ATOM 0 HD22 LEU A 156 16.536 8.441 -2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 156 15.800 7.383 -1.615 1.00 0.00 H new ATOM 42 N GLN A 157 11.283 6.123 -2.389 1.00 0.00 N ATOM 43 CA GLN A 157 10.707 4.783 -2.313 1.00 0.00 C ATOM 44 C GLN A 157 9.267 4.775 -2.825 1.00 0.00 C ATOM 45 O GLN A 157 8.462 3.935 -2.425 1.00 0.00 O ATOM 46 CB GLN A 157 10.752 4.272 -0.871 1.00 0.00 C ATOM 47 CG GLN A 157 10.470 2.783 -0.738 1.00 0.00 C ATOM 48 CD GLN A 157 11.324 1.942 -1.668 1.00 0.00 C ATOM 49 OE1 GLN A 157 12.544 1.882 -1.524 1.00 0.00 O ATOM 50 NE2 GLN A 157 10.682 1.286 -2.628 1.00 0.00 N ATOM 0 H GLN A 157 10.613 6.859 -2.614 1.00 0.00 H new ATOM 0 HA GLN A 157 11.299 4.123 -2.947 1.00 0.00 H new ATOM 0 HB2 GLN A 157 11.735 4.485 -0.450 1.00 0.00 H new ATOM 0 HB3 GLN A 157 10.024 4.825 -0.277 1.00 0.00 H new ATOM 0 HG2 GLN A 157 10.648 2.474 0.292 1.00 0.00 H new ATOM 0 HG3 GLN A 157 9.417 2.596 -0.949 1.00 0.00 H new ATOM 0 HE21 GLN A 157 9.668 1.365 -2.710 1.00 0.00 H new ATOM 0 HE22 GLN A 157 11.203 0.703 -3.283 1.00 0.00 H new ATOM 59 N SER A 158 8.949 5.713 -3.713 1.00 0.00 N ATOM 60 CA SER A 158 7.606 5.805 -4.274 1.00 0.00 C ATOM 61 C SER A 158 7.581 6.749 -5.471 1.00 0.00 C ATOM 62 O SER A 158 6.592 7.439 -5.707 1.00 0.00 O ATOM 63 CB SER A 158 6.619 6.281 -3.209 1.00 0.00 C ATOM 64 OG SER A 158 5.377 5.609 -3.330 1.00 0.00 O ATOM 0 H SER A 158 9.601 6.417 -4.058 1.00 0.00 H new ATOM 0 HA SER A 158 7.310 4.812 -4.613 1.00 0.00 H new ATOM 0 HB2 SER A 158 7.036 6.106 -2.217 1.00 0.00 H new ATOM 0 HB3 SER A 158 6.466 7.356 -3.305 1.00 0.00 H new ATOM 0 HG SER A 158 5.070 5.654 -4.260 1.00 0.00 H new ATOM 70 N ASP A 159 8.676 6.777 -6.226 1.00 0.00 N ATOM 71 CA ASP A 159 8.786 7.639 -7.403 1.00 0.00 C ATOM 72 C ASP A 159 9.054 9.099 -7.020 1.00 0.00 C ATOM 73 O ASP A 159 9.298 9.931 -7.892 1.00 0.00 O ATOM 74 CB ASP A 159 7.518 7.551 -8.259 1.00 0.00 C ATOM 75 CG ASP A 159 7.826 7.355 -9.730 1.00 0.00 C ATOM 76 OD1 ASP A 159 8.279 8.323 -10.376 1.00 0.00 O ATOM 77 OD2 ASP A 159 7.613 6.233 -10.237 1.00 0.00 O ATOM 0 H ASP A 159 9.504 6.210 -6.044 1.00 0.00 H new ATOM 0 HA ASP A 159 9.637 7.281 -7.983 1.00 0.00 H new ATOM 0 HB2 ASP A 159 6.902 6.724 -7.906 1.00 0.00 H new ATOM 0 HB3 ASP A 159 6.933 8.462 -8.131 1.00 0.00 H new ATOM 82 N VAL A 160 9.012 9.399 -5.718 1.00 0.00 N ATOM 83 CA VAL A 160 9.255 10.753 -5.210 1.00 0.00 C ATOM 84 C VAL A 160 7.962 11.569 -5.143 1.00 0.00 C ATOM 85 O VAL A 160 7.702 12.245 -4.148 1.00 0.00 O ATOM 86 CB VAL A 160 10.331 11.510 -6.035 1.00 0.00 C ATOM 87 CG1 VAL A 160 9.706 12.496 -7.020 1.00 0.00 C ATOM 88 CG2 VAL A 160 11.299 12.228 -5.107 1.00 0.00 C ATOM 0 H VAL A 160 8.810 8.714 -4.990 1.00 0.00 H new ATOM 0 HA VAL A 160 9.641 10.635 -4.197 1.00 0.00 H new ATOM 0 HB VAL A 160 10.878 10.770 -6.618 1.00 0.00 H new ATOM 0 HG11 VAL A 160 10.494 13.004 -7.576 1.00 0.00 H new ATOM 0 HG12 VAL A 160 9.061 11.957 -7.714 1.00 0.00 H new ATOM 0 HG13 VAL A 160 9.116 13.232 -6.473 1.00 0.00 H new ATOM 0 HG21 VAL A 160 12.048 12.754 -5.699 1.00 0.00 H new ATOM 0 HG22 VAL A 160 10.752 12.944 -4.494 1.00 0.00 H new ATOM 0 HG23 VAL A 160 11.792 11.501 -4.462 1.00 0.00 H new ATOM 98 N PHE A 161 7.154 11.500 -6.199 1.00 0.00 N ATOM 99 CA PHE A 161 5.891 12.235 -6.241 1.00 0.00 C ATOM 100 C PHE A 161 4.908 11.660 -5.227 1.00 0.00 C ATOM 101 O PHE A 161 4.159 12.391 -4.580 1.00 0.00 O ATOM 102 CB PHE A 161 5.287 12.176 -7.645 1.00 0.00 C ATOM 103 CG PHE A 161 5.939 13.115 -8.619 1.00 0.00 C ATOM 104 CD1 PHE A 161 5.666 14.472 -8.580 1.00 0.00 C ATOM 105 CD2 PHE A 161 6.825 12.640 -9.573 1.00 0.00 C ATOM 106 CE1 PHE A 161 6.264 15.340 -9.474 1.00 0.00 C ATOM 107 CE2 PHE A 161 7.426 13.502 -10.470 1.00 0.00 C ATOM 108 CZ PHE A 161 7.146 14.854 -10.421 1.00 0.00 C ATOM 0 H PHE A 161 7.349 10.946 -7.033 1.00 0.00 H new ATOM 0 HA PHE A 161 6.090 13.276 -5.987 1.00 0.00 H new ATOM 0 HB2 PHE A 161 5.369 11.157 -8.024 1.00 0.00 H new ATOM 0 HB3 PHE A 161 4.224 12.409 -7.584 1.00 0.00 H new ATOM 0 HD1 PHE A 161 4.978 14.857 -7.842 1.00 0.00 H new ATOM 0 HD2 PHE A 161 7.048 11.584 -9.616 1.00 0.00 H new ATOM 0 HE1 PHE A 161 6.043 16.396 -9.433 1.00 0.00 H new ATOM 0 HE2 PHE A 161 8.114 13.119 -11.209 1.00 0.00 H new ATOM 0 HZ PHE A 161 7.615 15.530 -11.121 1.00 0.00 H new ATOM 118 N PHE A 162 4.927 10.343 -5.096 1.00 0.00 N ATOM 119 CA PHE A 162 4.058 9.645 -4.160 1.00 0.00 C ATOM 120 C PHE A 162 4.522 9.870 -2.726 1.00 0.00 C ATOM 121 O PHE A 162 3.742 10.265 -1.860 1.00 0.00 O ATOM 122 CB PHE A 162 4.070 8.168 -4.481 1.00 0.00 C ATOM 123 CG PHE A 162 2.705 7.575 -4.689 1.00 0.00 C ATOM 124 CD1 PHE A 162 1.647 7.919 -3.862 1.00 0.00 C ATOM 125 CD2 PHE A 162 2.480 6.674 -5.718 1.00 0.00 C ATOM 126 CE1 PHE A 162 0.391 7.375 -4.057 1.00 0.00 C ATOM 127 CE2 PHE A 162 1.227 6.127 -5.917 1.00 0.00 C ATOM 128 CZ PHE A 162 0.181 6.478 -5.086 1.00 0.00 C ATOM 0 H PHE A 162 5.541 9.730 -5.632 1.00 0.00 H new ATOM 0 HA PHE A 162 3.045 10.035 -4.255 1.00 0.00 H new ATOM 0 HB2 PHE A 162 4.665 8.007 -5.380 1.00 0.00 H new ATOM 0 HB3 PHE A 162 4.567 7.635 -3.670 1.00 0.00 H new ATOM 0 HD1 PHE A 162 1.806 8.620 -3.056 1.00 0.00 H new ATOM 0 HD2 PHE A 162 3.294 6.396 -6.372 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -0.425 7.651 -3.405 1.00 0.00 H new ATOM 0 HE2 PHE A 162 1.065 5.425 -6.722 1.00 0.00 H new ATOM 0 HZ PHE A 162 -0.799 6.052 -5.241 1.00 0.00 H new ATOM 138 N LEU A 163 5.816 9.642 -2.497 1.00 0.00 N ATOM 139 CA LEU A 163 6.415 9.847 -1.180 1.00 0.00 C ATOM 140 C LEU A 163 6.360 11.323 -0.811 1.00 0.00 C ATOM 141 O LEU A 163 6.758 11.735 0.278 1.00 0.00 O ATOM 142 CB LEU A 163 7.865 9.384 -1.190 1.00 0.00 C ATOM 143 CG LEU A 163 8.347 8.790 0.125 1.00 0.00 C ATOM 144 CD1 LEU A 163 9.593 7.945 -0.088 1.00 0.00 C ATOM 145 CD2 LEU A 163 8.609 9.890 1.141 1.00 0.00 C ATOM 0 H LEU A 163 6.469 9.315 -3.209 1.00 0.00 H new ATOM 0 HA LEU A 163 5.856 9.267 -0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 163 7.990 8.641 -1.977 1.00 0.00 H new ATOM 0 HB3 LEU A 163 8.502 10.231 -1.447 1.00 0.00 H new ATOM 0 HG LEU A 163 7.563 8.141 0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 163 9.919 7.531 0.866 1.00 0.00 H new ATOM 0 HD12 LEU A 163 9.368 7.132 -0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 163 10.387 8.565 -0.504 1.00 0.00 H new ATOM 0 HD21 LEU A 163 8.953 9.447 2.076 1.00 0.00 H new ATOM 0 HD22 LEU A 163 9.373 10.566 0.757 1.00 0.00 H new ATOM 0 HD23 LEU A 163 7.689 10.447 1.320 1.00 0.00 H new ATOM 157 N PHE A 164 5.867 12.097 -1.756 1.00 0.00 N ATOM 158 CA PHE A 164 5.736 13.530 -1.625 1.00 0.00 C ATOM 159 C PHE A 164 4.559 13.893 -0.719 1.00 0.00 C ATOM 160 O PHE A 164 4.757 14.331 0.415 1.00 0.00 O ATOM 161 CB PHE A 164 5.534 14.107 -3.022 1.00 0.00 C ATOM 162 CG PHE A 164 6.277 15.390 -3.268 1.00 0.00 C ATOM 163 CD1 PHE A 164 7.619 15.503 -2.942 1.00 0.00 C ATOM 164 CD2 PHE A 164 5.631 16.481 -3.826 1.00 0.00 C ATOM 165 CE1 PHE A 164 8.303 16.683 -3.169 1.00 0.00 C ATOM 166 CE2 PHE A 164 6.310 17.663 -4.056 1.00 0.00 C ATOM 167 CZ PHE A 164 7.648 17.764 -3.727 1.00 0.00 C ATOM 0 H PHE A 164 5.540 11.739 -2.653 1.00 0.00 H new ATOM 0 HA PHE A 164 6.633 13.946 -1.167 1.00 0.00 H new ATOM 0 HB2 PHE A 164 5.852 13.369 -3.758 1.00 0.00 H new ATOM 0 HB3 PHE A 164 4.470 14.279 -3.182 1.00 0.00 H new ATOM 0 HD1 PHE A 164 8.136 14.661 -2.506 1.00 0.00 H new ATOM 0 HD2 PHE A 164 4.585 16.407 -4.084 1.00 0.00 H new ATOM 0 HE1 PHE A 164 9.349 16.760 -2.910 1.00 0.00 H new ATOM 0 HE2 PHE A 164 5.795 18.506 -4.492 1.00 0.00 H new ATOM 0 HZ PHE A 164 8.181 18.686 -3.906 1.00 0.00 H new ATOM 177 N LEU A 165 3.335 13.708 -1.212 1.00 0.00 N ATOM 178 CA LEU A 165 2.150 14.018 -0.415 1.00 0.00 C ATOM 179 C LEU A 165 2.034 13.068 0.767 1.00 0.00 C ATOM 180 O LEU A 165 2.169 13.472 1.922 1.00 0.00 O ATOM 181 CB LEU A 165 0.854 13.938 -1.241 1.00 0.00 C ATOM 182 CG LEU A 165 0.978 14.154 -2.756 1.00 0.00 C ATOM 183 CD1 LEU A 165 1.971 15.265 -3.083 1.00 0.00 C ATOM 184 CD2 LEU A 165 1.363 12.856 -3.452 1.00 0.00 C ATOM 0 H LEU A 165 3.139 13.350 -2.147 1.00 0.00 H new ATOM 0 HA LEU A 165 2.274 15.042 -0.064 1.00 0.00 H new ATOM 0 HB2 LEU A 165 0.406 12.958 -1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 165 0.157 14.678 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 165 0.003 14.468 -3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 165 2.034 15.391 -4.164 1.00 0.00 H new ATOM 0 HD12 LEU A 165 1.637 16.197 -2.628 1.00 0.00 H new ATOM 0 HD13 LEU A 165 2.953 15.002 -2.691 1.00 0.00 H new ATOM 0 HD21 LEU A 165 1.446 13.029 -4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 165 2.320 12.506 -3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 165 0.599 12.102 -3.264 1.00 0.00 H new ATOM 196 N LEU A 166 1.762 11.804 0.465 1.00 0.00 N ATOM 197 CA LEU A 166 1.602 10.789 1.493 1.00 0.00 C ATOM 198 C LEU A 166 1.733 9.390 0.895 1.00 0.00 C ATOM 199 O LEU A 166 0.773 8.855 0.344 1.00 0.00 O ATOM 200 CB LEU A 166 0.235 10.956 2.154 1.00 0.00 C ATOM 201 CG LEU A 166 0.270 11.431 3.607 1.00 0.00 C ATOM 202 CD1 LEU A 166 -1.140 11.609 4.145 1.00 0.00 C ATOM 203 CD2 LEU A 166 1.052 10.450 4.466 1.00 0.00 C ATOM 0 H LEU A 166 1.648 11.459 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 166 2.386 10.911 2.240 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -0.349 11.667 1.570 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -0.290 10.002 2.113 1.00 0.00 H new ATOM 0 HG LEU A 166 0.773 12.397 3.643 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -1.094 11.947 5.180 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -1.668 12.349 3.544 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -1.670 10.658 4.097 1.00 0.00 H new ATOM 0 HD21 LEU A 166 1.068 10.802 5.497 1.00 0.00 H new ATOM 0 HD22 LEU A 166 0.576 9.470 4.424 1.00 0.00 H new ATOM 0 HD23 LEU A 166 2.073 10.374 4.093 1.00 0.00 H new ATOM 215 N PRO A 167 2.927 8.779 0.986 1.00 0.00 N ATOM 216 CA PRO A 167 3.169 7.439 0.442 1.00 0.00 C ATOM 217 C PRO A 167 2.417 6.349 1.201 1.00 0.00 C ATOM 218 O PRO A 167 2.753 6.035 2.343 1.00 0.00 O ATOM 219 CB PRO A 167 4.675 7.245 0.609 1.00 0.00 C ATOM 220 CG PRO A 167 5.054 8.158 1.724 1.00 0.00 C ATOM 221 CD PRO A 167 4.134 9.342 1.619 1.00 0.00 C ATOM 0 HA PRO A 167 2.823 7.362 -0.589 1.00 0.00 H new ATOM 0 HB2 PRO A 167 4.917 6.209 0.846 1.00 0.00 H new ATOM 0 HB3 PRO A 167 5.210 7.495 -0.307 1.00 0.00 H new ATOM 0 HG2 PRO A 167 4.944 7.663 2.689 1.00 0.00 H new ATOM 0 HG3 PRO A 167 6.097 8.465 1.640 1.00 0.00 H new ATOM 0 HD2 PRO A 167 3.913 9.768 2.598 1.00 0.00 H new ATOM 0 HD3 PRO A 167 4.570 10.138 1.016 1.00 0.00 H new ATOM 229 N PRO A 168 1.393 5.750 0.575 1.00 0.00 N ATOM 230 CA PRO A 168 0.602 4.687 1.197 1.00 0.00 C ATOM 231 C PRO A 168 1.333 3.350 1.216 1.00 0.00 C ATOM 232 O PRO A 168 0.901 2.410 1.883 1.00 0.00 O ATOM 233 CB PRO A 168 -0.621 4.591 0.297 1.00 0.00 C ATOM 234 CG PRO A 168 -0.120 5.004 -1.044 1.00 0.00 C ATOM 235 CD PRO A 168 0.924 6.056 -0.791 1.00 0.00 C ATOM 0 HA PRO A 168 0.377 4.910 2.240 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -1.023 3.578 0.278 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.422 5.245 0.642 1.00 0.00 H new ATOM 0 HG2 PRO A 168 0.304 4.155 -1.581 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -0.930 5.398 -1.659 1.00 0.00 H new ATOM 0 HD2 PRO A 168 1.735 6.000 -1.517 1.00 0.00 H new ATOM 0 HD3 PRO A 168 0.506 7.061 -0.857 1.00 0.00 H new ATOM 243 N ILE A 169 2.439 3.263 0.482 1.00 0.00 N ATOM 244 CA ILE A 169 3.211 2.033 0.428 1.00 0.00 C ATOM 245 C ILE A 169 3.911 1.808 1.773 1.00 0.00 C ATOM 246 O ILE A 169 3.239 1.489 2.744 1.00 0.00 O ATOM 247 CB ILE A 169 4.212 2.054 -0.754 1.00 0.00 C ATOM 248 CG1 ILE A 169 5.129 0.825 -0.719 1.00 0.00 C ATOM 249 CG2 ILE A 169 5.023 3.344 -0.757 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.092 0.010 -1.994 1.00 0.00 C ATOM 0 H ILE A 169 2.816 4.027 -0.079 1.00 0.00 H new ATOM 0 HA ILE A 169 2.538 1.194 0.250 1.00 0.00 H new ATOM 0 HB ILE A 169 3.640 2.016 -1.681 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.153 1.150 -0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.840 0.189 0.118 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.718 3.335 -1.596 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.350 4.196 -0.853 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.581 3.425 0.176 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.763 -0.843 -1.900 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.076 -0.345 -2.170 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.409 0.631 -2.832 1.00 0.00 H new ATOM 262 N ILE A 170 5.237 1.998 1.835 1.00 0.00 N ATOM 263 CA ILE A 170 6.020 1.847 3.070 1.00 0.00 C ATOM 264 C ILE A 170 5.324 0.988 4.122 1.00 0.00 C ATOM 265 O ILE A 170 5.829 -0.057 4.531 1.00 0.00 O ATOM 266 CB ILE A 170 6.346 3.221 3.690 1.00 0.00 C ATOM 267 CG1 ILE A 170 6.967 4.149 2.643 1.00 0.00 C ATOM 268 CG2 ILE A 170 7.281 3.061 4.881 1.00 0.00 C ATOM 269 CD1 ILE A 170 6.432 5.563 2.697 1.00 0.00 C ATOM 0 H ILE A 170 5.799 2.262 1.026 1.00 0.00 H new ATOM 0 HA ILE A 170 6.937 1.339 2.773 1.00 0.00 H new ATOM 0 HB ILE A 170 5.416 3.669 4.039 1.00 0.00 H new ATOM 0 HG12 ILE A 170 8.048 4.172 2.785 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.784 3.738 1.650 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.500 4.041 5.306 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.804 2.436 5.636 1.00 0.00 H new ATOM 0 HG23 ILE A 170 8.209 2.591 4.555 1.00 0.00 H new ATOM 0 HD11 ILE A 170 6.916 6.165 1.928 1.00 0.00 H new ATOM 0 HD12 ILE A 170 5.356 5.552 2.525 1.00 0.00 H new ATOM 0 HD13 ILE A 170 6.638 5.993 3.677 1.00 0.00 H new ATOM 281 N LEU A 171 4.166 1.459 4.559 1.00 0.00 N ATOM 282 CA LEU A 171 3.383 0.766 5.576 1.00 0.00 C ATOM 283 C LEU A 171 2.890 -0.592 5.077 1.00 0.00 C ATOM 284 O LEU A 171 3.100 -1.611 5.731 1.00 0.00 O ATOM 285 CB LEU A 171 2.193 1.622 6.035 1.00 0.00 C ATOM 286 CG LEU A 171 1.482 2.445 4.948 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.010 2.513 5.231 1.00 0.00 C ATOM 288 CD2 LEU A 171 2.071 3.845 4.872 1.00 0.00 C ATOM 0 H LEU A 171 3.744 2.325 4.223 1.00 0.00 H new ATOM 0 HA LEU A 171 4.042 0.597 6.428 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.459 0.964 6.500 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.543 2.307 6.808 1.00 0.00 H new ATOM 0 HG LEU A 171 1.632 1.954 3.986 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.501 3.099 4.454 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.424 1.505 5.243 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.175 2.984 6.200 1.00 0.00 H new ATOM 0 HD21 LEU A 171 1.557 4.415 4.098 1.00 0.00 H new ATOM 0 HD22 LEU A 171 1.947 4.345 5.833 1.00 0.00 H new ATOM 0 HD23 LEU A 171 3.132 3.781 4.631 1.00 0.00 H new ATOM 300 N ASP A 172 2.241 -0.604 3.920 1.00 0.00 N ATOM 301 CA ASP A 172 1.729 -1.843 3.347 1.00 0.00 C ATOM 302 C ASP A 172 2.861 -2.696 2.783 1.00 0.00 C ATOM 303 O ASP A 172 2.661 -3.863 2.445 1.00 0.00 O ATOM 304 CB ASP A 172 0.700 -1.546 2.256 1.00 0.00 C ATOM 305 CG ASP A 172 1.269 -0.698 1.137 1.00 0.00 C ATOM 306 OD1 ASP A 172 2.418 -0.956 0.721 1.00 0.00 O ATOM 307 OD2 ASP A 172 0.564 0.225 0.675 1.00 0.00 O ATOM 0 H ASP A 172 2.057 0.229 3.360 1.00 0.00 H new ATOM 0 HA ASP A 172 1.243 -2.404 4.145 1.00 0.00 H new ATOM 0 HB2 ASP A 172 0.331 -2.485 1.844 1.00 0.00 H new ATOM 0 HB3 ASP A 172 -0.155 -1.034 2.697 1.00 0.00 H new ATOM 312 N ALA A 173 4.053 -2.111 2.684 1.00 0.00 N ATOM 313 CA ALA A 173 5.206 -2.827 2.161 1.00 0.00 C ATOM 314 C ALA A 173 5.767 -3.780 3.209 1.00 0.00 C ATOM 315 O ALA A 173 5.877 -4.984 2.975 1.00 0.00 O ATOM 316 CB ALA A 173 6.277 -1.847 1.706 1.00 0.00 C ATOM 0 H ALA A 173 4.242 -1.147 2.959 1.00 0.00 H new ATOM 0 HA ALA A 173 4.885 -3.414 1.301 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.133 -2.398 1.317 1.00 0.00 H new ATOM 0 HB2 ALA A 173 5.873 -1.205 0.923 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.593 -1.235 2.551 1.00 0.00 H new ATOM 322 N GLY A 174 6.107 -3.234 4.371 1.00 0.00 N ATOM 323 CA GLY A 174 6.639 -4.051 5.445 1.00 0.00 C ATOM 324 C GLY A 174 5.577 -4.396 6.471 1.00 0.00 C ATOM 325 O GLY A 174 5.686 -5.402 7.172 1.00 0.00 O ATOM 0 H GLY A 174 6.024 -2.241 4.588 1.00 0.00 H new ATOM 0 HA2 GLY A 174 7.056 -4.969 5.031 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.457 -3.521 5.933 1.00 0.00 H new ATOM 329 N TYR A 175 4.546 -3.556 6.556 1.00 0.00 N ATOM 330 CA TYR A 175 3.445 -3.759 7.499 1.00 0.00 C ATOM 331 C TYR A 175 3.838 -3.359 8.920 1.00 0.00 C ATOM 332 O TYR A 175 3.045 -2.755 9.643 1.00 0.00 O ATOM 333 CB TYR A 175 2.977 -5.218 7.480 1.00 0.00 C ATOM 334 CG TYR A 175 1.606 -5.426 8.083 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.456 -5.248 7.323 1.00 0.00 C ATOM 336 CD2 TYR A 175 1.462 -5.803 9.413 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.798 -5.439 7.871 1.00 0.00 C ATOM 338 CE2 TYR A 175 0.210 -5.996 9.968 1.00 0.00 C ATOM 339 CZ TYR A 175 -0.916 -5.814 9.193 1.00 0.00 C ATOM 340 OH TYR A 175 -2.163 -6.006 9.741 1.00 0.00 O ATOM 0 H TYR A 175 4.450 -2.721 5.978 1.00 0.00 H new ATOM 0 HA TYR A 175 2.625 -3.116 7.180 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.969 -5.574 6.450 1.00 0.00 H new ATOM 0 HB3 TYR A 175 3.699 -5.829 8.022 1.00 0.00 H new ATOM 0 HD1 TYR A 175 0.544 -4.956 6.287 1.00 0.00 H new ATOM 0 HD2 TYR A 175 2.342 -5.948 10.023 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.682 -5.295 7.267 1.00 0.00 H new ATOM 0 HE2 TYR A 175 0.115 -6.288 11.003 1.00 0.00 H new ATOM 0 HH TYR A 175 -2.071 -6.268 10.681 1.00 0.00 H new ATOM 350 N PHE A 176 5.058 -3.696 9.319 1.00 0.00 N ATOM 351 CA PHE A 176 5.543 -3.368 10.653 1.00 0.00 C ATOM 352 C PHE A 176 6.318 -2.051 10.653 1.00 0.00 C ATOM 353 O PHE A 176 6.677 -1.533 11.711 1.00 0.00 O ATOM 354 CB PHE A 176 6.431 -4.496 11.174 1.00 0.00 C ATOM 355 CG PHE A 176 5.661 -5.643 11.763 1.00 0.00 C ATOM 356 CD1 PHE A 176 4.812 -6.401 10.973 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.788 -5.964 13.105 1.00 0.00 C ATOM 358 CE1 PHE A 176 4.103 -7.459 11.510 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.081 -7.019 13.648 1.00 0.00 C ATOM 360 CZ PHE A 176 4.237 -7.767 12.850 1.00 0.00 C ATOM 0 H PHE A 176 5.730 -4.197 8.737 1.00 0.00 H new ATOM 0 HA PHE A 176 4.680 -3.252 11.309 1.00 0.00 H new ATOM 0 HB2 PHE A 176 7.051 -4.866 10.357 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.106 -4.096 11.930 1.00 0.00 H new ATOM 0 HD1 PHE A 176 4.703 -6.162 9.925 1.00 0.00 H new ATOM 0 HD2 PHE A 176 6.447 -5.383 13.733 1.00 0.00 H new ATOM 0 HE1 PHE A 176 3.446 -8.044 10.883 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.188 -7.259 14.696 1.00 0.00 H new ATOM 0 HZ PHE A 176 3.683 -8.592 13.273 1.00 0.00 H new ATOM 370 N LEU A 177 6.569 -1.509 9.463 1.00 0.00 N ATOM 371 CA LEU A 177 7.295 -0.250 9.331 1.00 0.00 C ATOM 372 C LEU A 177 6.612 0.872 10.117 1.00 0.00 C ATOM 373 O LEU A 177 7.277 1.649 10.802 1.00 0.00 O ATOM 374 CB LEU A 177 7.411 0.143 7.857 1.00 0.00 C ATOM 375 CG LEU A 177 8.526 -0.563 7.083 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.400 -0.285 5.593 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.890 -0.124 7.595 1.00 0.00 C ATOM 0 H LEU A 177 6.280 -1.923 8.577 1.00 0.00 H new ATOM 0 HA LEU A 177 8.293 -0.396 9.744 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.461 -0.065 7.366 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.572 1.219 7.796 1.00 0.00 H new ATOM 0 HG LEU A 177 8.428 -1.637 7.241 1.00 0.00 H new ATOM 0 HD11 LEU A 177 9.201 -0.795 5.059 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.437 -0.648 5.235 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.472 0.788 5.416 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.671 -0.636 7.033 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.997 0.953 7.467 1.00 0.00 H new ATOM 0 HD23 LEU A 177 9.980 -0.374 8.652 1.00 0.00 H new ATOM 389 N PRO A 178 5.270 0.980 10.027 1.00 0.00 N ATOM 390 CA PRO A 178 4.514 2.020 10.733 1.00 0.00 C ATOM 391 C PRO A 178 4.900 2.135 12.203 1.00 0.00 C ATOM 392 O PRO A 178 4.354 1.436 13.057 1.00 0.00 O ATOM 393 CB PRO A 178 3.065 1.553 10.599 1.00 0.00 C ATOM 394 CG PRO A 178 3.040 0.767 9.335 1.00 0.00 C ATOM 395 CD PRO A 178 4.387 0.104 9.231 1.00 0.00 C ATOM 0 HA PRO A 178 4.703 3.009 10.316 1.00 0.00 H new ATOM 0 HB2 PRO A 178 2.764 0.943 11.451 1.00 0.00 H new ATOM 0 HB3 PRO A 178 2.378 2.398 10.554 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.241 0.026 9.352 1.00 0.00 H new ATOM 0 HG3 PRO A 178 2.856 1.414 8.477 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.366 -0.911 9.628 1.00 0.00 H new ATOM 0 HD3 PRO A 178 4.720 0.034 8.196 1.00 0.00 H new ATOM 403 N LEU A 179 5.842 3.027 12.492 1.00 0.00 N ATOM 404 CA LEU A 179 6.297 3.242 13.861 1.00 0.00 C ATOM 405 C LEU A 179 5.620 4.467 14.466 1.00 0.00 C ATOM 406 O LEU A 179 4.760 4.346 15.340 1.00 0.00 O ATOM 407 CB LEU A 179 7.817 3.408 13.896 1.00 0.00 C ATOM 408 CG LEU A 179 8.609 2.235 13.307 1.00 0.00 C ATOM 409 CD1 LEU A 179 9.464 2.698 12.136 1.00 0.00 C ATOM 410 CD2 LEU A 179 9.475 1.583 14.375 1.00 0.00 C ATOM 0 H LEU A 179 6.305 3.612 11.797 1.00 0.00 H new ATOM 0 HA LEU A 179 6.025 2.369 14.454 1.00 0.00 H new ATOM 0 HB2 LEU A 179 8.081 4.315 13.352 1.00 0.00 H new ATOM 0 HB3 LEU A 179 8.128 3.554 14.930 1.00 0.00 H new ATOM 0 HG LEU A 179 7.899 1.494 12.941 1.00 0.00 H new ATOM 0 HD11 LEU A 179 10.018 1.850 11.732 1.00 0.00 H new ATOM 0 HD12 LEU A 179 8.823 3.115 11.360 1.00 0.00 H new ATOM 0 HD13 LEU A 179 10.165 3.461 12.476 1.00 0.00 H new ATOM 0 HD21 LEU A 179 10.029 0.753 13.937 1.00 0.00 H new ATOM 0 HD22 LEU A 179 10.176 2.317 14.773 1.00 0.00 H new ATOM 0 HD23 LEU A 179 8.841 1.212 15.180 1.00 0.00 H new ATOM 422 N ARG A 180 6.005 5.646 13.989 1.00 0.00 N ATOM 423 CA ARG A 180 5.424 6.896 14.476 1.00 0.00 C ATOM 424 C ARG A 180 4.219 7.294 13.629 1.00 0.00 C ATOM 425 O ARG A 180 3.830 8.463 13.596 1.00 0.00 O ATOM 426 CB ARG A 180 6.461 8.031 14.480 1.00 0.00 C ATOM 427 CG ARG A 180 7.605 7.846 13.490 1.00 0.00 C ATOM 428 CD ARG A 180 7.104 7.779 12.055 1.00 0.00 C ATOM 429 NE ARG A 180 7.761 6.717 11.298 1.00 0.00 N ATOM 430 CZ ARG A 180 9.012 6.791 10.849 1.00 0.00 C ATOM 431 NH1 ARG A 180 9.741 7.877 11.077 1.00 0.00 N ATOM 432 NH2 ARG A 180 9.534 5.779 10.172 1.00 0.00 N ATOM 0 H ARG A 180 6.716 5.764 13.267 1.00 0.00 H new ATOM 0 HA ARG A 180 5.097 6.729 15.502 1.00 0.00 H new ATOM 0 HB2 ARG A 180 5.954 8.970 14.258 1.00 0.00 H new ATOM 0 HB3 ARG A 180 6.877 8.122 15.483 1.00 0.00 H new ATOM 0 HG2 ARG A 180 8.310 8.671 13.591 1.00 0.00 H new ATOM 0 HG3 ARG A 180 8.148 6.932 13.729 1.00 0.00 H new ATOM 0 HD2 ARG A 180 6.027 7.613 12.054 1.00 0.00 H new ATOM 0 HD3 ARG A 180 7.279 8.736 11.564 1.00 0.00 H new ATOM 0 HE ARG A 180 7.230 5.868 11.102 1.00 0.00 H new ATOM 0 HH11 ARG A 180 9.343 8.658 11.598 1.00 0.00 H new ATOM 0 HH12 ARG A 180 10.699 7.930 10.731 1.00 0.00 H new ATOM 0 HH21 ARG A 180 8.977 4.943 9.995 1.00 0.00 H new ATOM 0 HH22 ARG A 180 10.493 5.836 9.828 1.00 0.00 H new HETATM 446 N HSL A 181 3.623 6.264 12.925 1.00 0.00 N HETATM 447 CA HSL A 181 2.470 6.472 12.074 1.00 0.00 C HETATM 448 C HSL A 181 1.255 5.684 12.543 1.00 0.00 C HETATM 449 O HSL A 181 0.895 5.504 13.682 1.00 0.00 O HETATM 450 CB HSL A 181 2.658 5.987 10.645 1.00 0.00 C HETATM 451 CG HSL A 181 1.248 5.556 10.269 1.00 0.00 C HETATM 452 OD HSL A 181 0.613 5.195 11.469 1.00 0.00 O HETATM 0 HG3 HSL A 181 0.713 6.366 9.774 1.00 0.00 H new HETATM 0 HG2 HSL A 181 1.270 4.717 9.573 1.00 0.00 H new HETATM 0 HB3 HSL A 181 3.031 6.776 9.992 1.00 0.00 H new HETATM 0 HB2 HSL A 181 3.367 5.161 10.584 1.00 0.00 H new HETATM 0 HA HSL A 181 2.336 7.553 12.122 1.00 0.00 H new TER 459 HSL A 181