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 X(o=0,f=0) USER MOD Single : A 158 SER OG : rot -140:sc= -2.75! USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 7.160 4.293 -12.967 1.00 0.00 N ATOM 2 CA PHE A 155 6.668 2.977 -12.482 1.00 0.00 C ATOM 3 C PHE A 155 5.223 2.737 -12.908 1.00 0.00 C ATOM 4 O PHE A 155 4.572 3.624 -13.461 1.00 0.00 O ATOM 5 CB PHE A 155 6.782 2.946 -10.956 1.00 0.00 C ATOM 6 CG PHE A 155 6.934 1.561 -10.394 1.00 0.00 C ATOM 7 CD1 PHE A 155 7.821 0.660 -10.963 1.00 0.00 C ATOM 8 CD2 PHE A 155 6.189 1.159 -9.297 1.00 0.00 C ATOM 9 CE1 PHE A 155 7.962 -0.614 -10.448 1.00 0.00 C ATOM 10 CE2 PHE A 155 6.324 -0.114 -8.778 1.00 0.00 C ATOM 11 CZ PHE A 155 7.212 -1.002 -9.354 1.00 0.00 C ATOM 0 HA PHE A 155 7.275 2.184 -12.920 1.00 0.00 H new ATOM 0 HB2 PHE A 155 7.637 3.549 -10.651 1.00 0.00 H new ATOM 0 HB3 PHE A 155 5.895 3.409 -10.524 1.00 0.00 H new ATOM 0 HD1 PHE A 155 8.409 0.958 -11.819 1.00 0.00 H new ATOM 0 HD2 PHE A 155 5.494 1.849 -8.842 1.00 0.00 H new ATOM 0 HE1 PHE A 155 8.657 -1.306 -10.900 1.00 0.00 H new ATOM 0 HE2 PHE A 155 5.736 -0.415 -7.923 1.00 0.00 H new ATOM 0 HZ PHE A 155 7.320 -1.998 -8.950 1.00 0.00 H new ATOM 23 N LEU A 156 4.727 1.529 -12.652 1.00 0.00 N ATOM 24 CA LEU A 156 3.366 1.170 -13.013 1.00 0.00 C ATOM 25 C LEU A 156 2.926 -0.104 -12.297 1.00 0.00 C ATOM 26 O LEU A 156 3.139 -1.213 -12.789 1.00 0.00 O ATOM 27 CB LEU A 156 3.266 0.986 -14.525 1.00 0.00 C ATOM 28 CG LEU A 156 4.123 -0.142 -15.100 1.00 0.00 C ATOM 29 CD1 LEU A 156 3.254 -1.177 -15.800 1.00 0.00 C ATOM 30 CD2 LEU A 156 5.169 0.412 -16.056 1.00 0.00 C ATOM 0 H LEU A 156 5.252 0.783 -12.195 1.00 0.00 H new ATOM 0 HA LEU A 156 2.702 1.977 -12.702 1.00 0.00 H new ATOM 0 HB2 LEU A 156 2.224 0.798 -14.784 1.00 0.00 H new ATOM 0 HB3 LEU A 156 3.551 1.920 -15.009 1.00 0.00 H new ATOM 0 HG LEU A 156 4.638 -0.632 -14.274 1.00 0.00 H new ATOM 0 HD11 LEU A 156 3.885 -1.970 -16.201 1.00 0.00 H new ATOM 0 HD12 LEU A 156 2.547 -1.601 -15.087 1.00 0.00 H new ATOM 0 HD13 LEU A 156 2.707 -0.702 -16.614 1.00 0.00 H new ATOM 0 HD21 LEU A 156 5.768 -0.407 -16.454 1.00 0.00 H new ATOM 0 HD22 LEU A 156 4.673 0.931 -16.876 1.00 0.00 H new ATOM 0 HD23 LEU A 156 5.816 1.109 -15.523 1.00 0.00 H new ATOM 42 N GLN A 157 2.308 0.062 -11.132 1.00 0.00 N ATOM 43 CA GLN A 157 1.836 -1.076 -10.350 1.00 0.00 C ATOM 44 C GLN A 157 0.952 -0.617 -9.195 1.00 0.00 C ATOM 45 O GLN A 157 -0.099 -1.202 -8.935 1.00 0.00 O ATOM 46 CB GLN A 157 3.021 -1.881 -9.813 1.00 0.00 C ATOM 47 CG GLN A 157 2.612 -3.085 -8.981 1.00 0.00 C ATOM 48 CD GLN A 157 3.729 -4.100 -8.835 1.00 0.00 C ATOM 49 OE1 GLN A 157 3.797 -5.078 -9.580 1.00 0.00 O ATOM 50 NE2 GLN A 157 4.613 -3.874 -7.870 1.00 0.00 N ATOM 0 H GLN A 157 2.122 0.971 -10.709 1.00 0.00 H new ATOM 0 HA GLN A 157 1.242 -1.712 -11.006 1.00 0.00 H new ATOM 0 HB2 GLN A 157 3.629 -2.219 -10.652 1.00 0.00 H new ATOM 0 HB3 GLN A 157 3.649 -1.227 -9.207 1.00 0.00 H new ATOM 0 HG2 GLN A 157 2.300 -2.749 -7.992 1.00 0.00 H new ATOM 0 HG3 GLN A 157 1.749 -3.564 -9.442 1.00 0.00 H new ATOM 0 HE21 GLN A 157 4.519 -3.051 -7.275 1.00 0.00 H new ATOM 0 HE22 GLN A 157 5.386 -4.524 -7.724 1.00 0.00 H new ATOM 59 N SER A 158 1.383 0.433 -8.506 1.00 0.00 N ATOM 60 CA SER A 158 0.632 0.972 -7.379 1.00 0.00 C ATOM 61 C SER A 158 -0.577 1.763 -7.867 1.00 0.00 C ATOM 62 O SER A 158 -0.695 2.962 -7.609 1.00 0.00 O ATOM 63 CB SER A 158 1.529 1.865 -6.522 1.00 0.00 C ATOM 64 OG SER A 158 2.420 2.616 -7.330 1.00 0.00 O ATOM 0 H SER A 158 2.251 0.929 -8.709 1.00 0.00 H new ATOM 0 HA SER A 158 0.280 0.137 -6.773 1.00 0.00 H new ATOM 0 HB2 SER A 158 0.914 2.541 -5.928 1.00 0.00 H new ATOM 0 HB3 SER A 158 2.096 1.252 -5.822 1.00 0.00 H new ATOM 0 HG SER A 158 3.300 2.653 -6.900 1.00 0.00 H new ATOM 70 N ASP A 159 -1.471 1.086 -8.580 1.00 0.00 N ATOM 71 CA ASP A 159 -2.673 1.719 -9.118 1.00 0.00 C ATOM 72 C ASP A 159 -2.339 2.592 -10.327 1.00 0.00 C ATOM 73 O ASP A 159 -2.937 2.440 -11.392 1.00 0.00 O ATOM 74 CB ASP A 159 -3.373 2.559 -8.044 1.00 0.00 C ATOM 75 CG ASP A 159 -4.869 2.314 -8.008 1.00 0.00 C ATOM 76 OD1 ASP A 159 -5.552 2.676 -8.989 1.00 0.00 O ATOM 77 OD2 ASP A 159 -5.356 1.759 -7.001 1.00 0.00 O ATOM 0 H ASP A 159 -1.386 0.094 -8.800 1.00 0.00 H new ATOM 0 HA ASP A 159 -3.348 0.926 -9.439 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -2.945 2.327 -7.069 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -3.184 3.616 -8.232 1.00 0.00 H new ATOM 82 N VAL A 160 -1.386 3.510 -10.146 1.00 0.00 N ATOM 83 CA VAL A 160 -0.957 4.425 -11.204 1.00 0.00 C ATOM 84 C VAL A 160 -1.802 5.692 -11.189 1.00 0.00 C ATOM 85 O VAL A 160 -1.270 6.802 -11.210 1.00 0.00 O ATOM 86 CB VAL A 160 -0.980 3.763 -12.611 1.00 0.00 C ATOM 87 CG1 VAL A 160 -2.169 4.230 -13.444 1.00 0.00 C ATOM 88 CG2 VAL A 160 0.325 4.036 -13.343 1.00 0.00 C ATOM 0 H VAL A 160 -0.892 3.639 -9.263 1.00 0.00 H new ATOM 0 HA VAL A 160 0.080 4.688 -10.997 1.00 0.00 H new ATOM 0 HB VAL A 160 -1.090 2.688 -12.466 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -2.145 3.742 -14.418 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -3.096 3.972 -12.932 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -2.117 5.311 -13.578 1.00 0.00 H new ATOM 0 HG21 VAL A 160 0.296 3.567 -14.326 1.00 0.00 H new ATOM 0 HG22 VAL A 160 0.460 5.112 -13.458 1.00 0.00 H new ATOM 0 HG23 VAL A 160 1.156 3.625 -12.770 1.00 0.00 H new ATOM 98 N PHE A 161 -3.118 5.524 -11.122 1.00 0.00 N ATOM 99 CA PHE A 161 -4.017 6.663 -11.068 1.00 0.00 C ATOM 100 C PHE A 161 -3.823 7.372 -9.739 1.00 0.00 C ATOM 101 O PHE A 161 -3.483 8.553 -9.695 1.00 0.00 O ATOM 102 CB PHE A 161 -5.472 6.212 -11.226 1.00 0.00 C ATOM 103 CG PHE A 161 -5.851 5.892 -12.645 1.00 0.00 C ATOM 104 CD1 PHE A 161 -5.494 6.741 -13.682 1.00 0.00 C ATOM 105 CD2 PHE A 161 -6.565 4.743 -12.942 1.00 0.00 C ATOM 106 CE1 PHE A 161 -5.844 6.448 -14.987 1.00 0.00 C ATOM 107 CE2 PHE A 161 -6.917 4.445 -14.245 1.00 0.00 C ATOM 108 CZ PHE A 161 -6.556 5.299 -15.269 1.00 0.00 C ATOM 0 H PHE A 161 -3.580 4.615 -11.104 1.00 0.00 H new ATOM 0 HA PHE A 161 -3.790 7.345 -11.887 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -5.640 5.331 -10.606 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -6.130 6.996 -10.851 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -4.937 7.641 -13.468 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -6.850 4.072 -12.146 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -5.561 7.118 -15.786 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -7.474 3.545 -14.462 1.00 0.00 H new ATOM 0 HZ PHE A 161 -6.830 5.069 -16.288 1.00 0.00 H new ATOM 118 N PHE A 162 -4.014 6.627 -8.656 1.00 0.00 N ATOM 119 CA PHE A 162 -3.829 7.165 -7.319 1.00 0.00 C ATOM 120 C PHE A 162 -2.347 7.341 -7.002 1.00 0.00 C ATOM 121 O PHE A 162 -1.985 8.050 -6.062 1.00 0.00 O ATOM 122 CB PHE A 162 -4.473 6.262 -6.285 1.00 0.00 C ATOM 123 CG PHE A 162 -5.860 5.822 -6.653 1.00 0.00 C ATOM 124 CD1 PHE A 162 -6.777 6.728 -7.162 1.00 0.00 C ATOM 125 CD2 PHE A 162 -6.247 4.502 -6.493 1.00 0.00 C ATOM 126 CE1 PHE A 162 -8.054 6.326 -7.503 1.00 0.00 C ATOM 127 CE2 PHE A 162 -7.522 4.092 -6.832 1.00 0.00 C ATOM 128 CZ PHE A 162 -8.427 5.006 -7.338 1.00 0.00 C ATOM 0 H PHE A 162 -4.297 5.647 -8.681 1.00 0.00 H new ATOM 0 HA PHE A 162 -4.311 8.142 -7.284 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -3.847 5.381 -6.143 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -4.508 6.785 -5.329 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -6.490 7.761 -7.294 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -5.543 3.784 -6.098 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -8.759 7.042 -7.898 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -7.811 3.060 -6.702 1.00 0.00 H new ATOM 0 HZ PHE A 162 -9.424 4.689 -7.604 1.00 0.00 H new ATOM 138 N LEU A 163 -1.489 6.717 -7.812 1.00 0.00 N ATOM 139 CA LEU A 163 -0.043 6.835 -7.637 1.00 0.00 C ATOM 140 C LEU A 163 0.378 8.283 -7.871 1.00 0.00 C ATOM 141 O LEU A 163 1.542 8.652 -7.719 1.00 0.00 O ATOM 142 CB LEU A 163 0.674 5.925 -8.629 1.00 0.00 C ATOM 143 CG LEU A 163 2.200 5.968 -8.572 1.00 0.00 C ATOM 144 CD1 LEU A 163 2.692 5.574 -7.189 1.00 0.00 C ATOM 145 CD2 LEU A 163 2.795 5.056 -9.633 1.00 0.00 C ATOM 0 H LEU A 163 -1.772 6.126 -8.594 1.00 0.00 H new ATOM 0 HA LEU A 163 0.224 6.537 -6.623 1.00 0.00 H new ATOM 0 HB2 LEU A 163 0.349 4.899 -8.455 1.00 0.00 H new ATOM 0 HB3 LEU A 163 0.357 6.193 -9.637 1.00 0.00 H new ATOM 0 HG LEU A 163 2.526 6.988 -8.773 1.00 0.00 H new ATOM 0 HD11 LEU A 163 3.781 5.610 -7.166 1.00 0.00 H new ATOM 0 HD12 LEU A 163 2.291 6.266 -6.449 1.00 0.00 H new ATOM 0 HD13 LEU A 163 2.358 4.563 -6.958 1.00 0.00 H new ATOM 0 HD21 LEU A 163 3.883 5.097 -9.580 1.00 0.00 H new ATOM 0 HD22 LEU A 163 2.462 4.032 -9.461 1.00 0.00 H new ATOM 0 HD23 LEU A 163 2.467 5.383 -10.620 1.00 0.00 H new ATOM 157 N PHE A 164 -0.605 9.084 -8.252 1.00 0.00 N ATOM 158 CA PHE A 164 -0.428 10.494 -8.537 1.00 0.00 C ATOM 159 C PHE A 164 -0.222 11.293 -7.254 1.00 0.00 C ATOM 160 O PHE A 164 0.797 11.962 -7.084 1.00 0.00 O ATOM 161 CB PHE A 164 -1.685 10.996 -9.244 1.00 0.00 C ATOM 162 CG PHE A 164 -1.583 10.986 -10.743 1.00 0.00 C ATOM 163 CD1 PHE A 164 -1.059 9.890 -11.408 1.00 0.00 C ATOM 164 CD2 PHE A 164 -2.013 12.074 -11.486 1.00 0.00 C ATOM 165 CE1 PHE A 164 -0.965 9.878 -12.787 1.00 0.00 C ATOM 166 CE2 PHE A 164 -1.922 12.068 -12.866 1.00 0.00 C ATOM 167 CZ PHE A 164 -1.397 10.969 -13.517 1.00 0.00 C ATOM 0 H PHE A 164 -1.566 8.763 -8.373 1.00 0.00 H new ATOM 0 HA PHE A 164 0.455 10.625 -9.163 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -2.531 10.378 -8.943 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -1.897 12.012 -8.910 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -0.720 9.035 -10.843 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -2.424 12.936 -10.982 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -0.554 9.017 -13.293 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -2.261 12.922 -13.434 1.00 0.00 H new ATOM 0 HZ PHE A 164 -1.324 10.962 -14.595 1.00 0.00 H new ATOM 177 N LEU A 165 -1.200 11.225 -6.357 1.00 0.00 N ATOM 178 CA LEU A 165 -1.128 11.947 -5.094 1.00 0.00 C ATOM 179 C LEU A 165 0.046 11.467 -4.259 1.00 0.00 C ATOM 180 O LEU A 165 1.033 12.181 -4.081 1.00 0.00 O ATOM 181 CB LEU A 165 -2.419 11.765 -4.297 1.00 0.00 C ATOM 182 CG LEU A 165 -3.316 13.002 -4.224 1.00 0.00 C ATOM 183 CD1 LEU A 165 -4.766 12.596 -4.019 1.00 0.00 C ATOM 184 CD2 LEU A 165 -2.853 13.927 -3.110 1.00 0.00 C ATOM 0 H LEU A 165 -2.051 10.677 -6.482 1.00 0.00 H new ATOM 0 HA LEU A 165 -0.991 13.003 -5.326 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -2.989 10.948 -4.739 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -2.162 11.461 -3.282 1.00 0.00 H new ATOM 0 HG LEU A 165 -3.243 13.541 -5.169 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -5.390 13.488 -3.969 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -5.090 11.972 -4.852 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -4.859 12.036 -3.089 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -3.501 14.802 -3.071 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -2.898 13.400 -2.157 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -1.828 14.243 -3.302 1.00 0.00 H new ATOM 196 N LEU A 166 -0.079 10.259 -3.732 1.00 0.00 N ATOM 197 CA LEU A 166 0.958 9.688 -2.894 1.00 0.00 C ATOM 198 C LEU A 166 0.790 8.173 -2.785 1.00 0.00 C ATOM 199 O LEU A 166 -0.227 7.692 -2.286 1.00 0.00 O ATOM 200 CB LEU A 166 0.896 10.344 -1.510 1.00 0.00 C ATOM 201 CG LEU A 166 1.584 9.583 -0.369 1.00 0.00 C ATOM 202 CD1 LEU A 166 0.684 8.478 0.160 1.00 0.00 C ATOM 203 CD2 LEU A 166 2.920 9.014 -0.828 1.00 0.00 C ATOM 0 H LEU A 166 -0.890 9.656 -3.871 1.00 0.00 H new ATOM 0 HA LEU A 166 1.934 9.879 -3.341 1.00 0.00 H new ATOM 0 HB2 LEU A 166 1.344 11.335 -1.580 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -0.152 10.486 -1.245 1.00 0.00 H new ATOM 0 HG LEU A 166 1.774 10.286 0.442 1.00 0.00 H new ATOM 0 HD11 LEU A 166 1.191 7.951 0.968 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -0.243 8.912 0.535 1.00 0.00 H new ATOM 0 HD13 LEU A 166 0.457 7.777 -0.644 1.00 0.00 H new ATOM 0 HD21 LEU A 166 3.390 8.479 -0.003 1.00 0.00 H new ATOM 0 HD22 LEU A 166 2.757 8.328 -1.660 1.00 0.00 H new ATOM 0 HD23 LEU A 166 3.570 9.827 -1.150 1.00 0.00 H new ATOM 215 N PRO A 167 1.784 7.392 -3.249 1.00 0.00 N ATOM 216 CA PRO A 167 1.720 5.930 -3.188 1.00 0.00 C ATOM 217 C PRO A 167 1.553 5.429 -1.753 1.00 0.00 C ATOM 218 O PRO A 167 2.404 5.682 -0.900 1.00 0.00 O ATOM 219 CB PRO A 167 3.070 5.473 -3.759 1.00 0.00 C ATOM 220 CG PRO A 167 3.948 6.678 -3.710 1.00 0.00 C ATOM 221 CD PRO A 167 3.038 7.862 -3.861 1.00 0.00 C ATOM 0 HA PRO A 167 0.865 5.538 -3.739 1.00 0.00 H new ATOM 0 HB2 PRO A 167 3.490 4.657 -3.171 1.00 0.00 H new ATOM 0 HB3 PRO A 167 2.961 5.107 -4.780 1.00 0.00 H new ATOM 0 HG2 PRO A 167 4.494 6.724 -2.768 1.00 0.00 H new ATOM 0 HG3 PRO A 167 4.690 6.652 -4.508 1.00 0.00 H new ATOM 0 HD2 PRO A 167 3.431 8.742 -3.352 1.00 0.00 H new ATOM 0 HD3 PRO A 167 2.900 8.135 -4.907 1.00 0.00 H new ATOM 229 N PRO A 168 0.447 4.719 -1.459 1.00 0.00 N ATOM 230 CA PRO A 168 0.174 4.200 -0.115 1.00 0.00 C ATOM 231 C PRO A 168 0.914 2.900 0.198 1.00 0.00 C ATOM 232 O PRO A 168 0.413 2.063 0.948 1.00 0.00 O ATOM 233 CB PRO A 168 -1.332 3.954 -0.150 1.00 0.00 C ATOM 234 CG PRO A 168 -1.620 3.608 -1.572 1.00 0.00 C ATOM 235 CD PRO A 168 -0.633 4.383 -2.408 1.00 0.00 C ATOM 0 HA PRO A 168 0.507 4.892 0.658 1.00 0.00 H new ATOM 0 HB2 PRO A 168 -1.618 3.144 0.521 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -1.886 4.839 0.164 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -1.514 2.536 -1.740 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -2.644 3.872 -1.836 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.261 3.788 -3.242 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.085 5.279 -2.832 1.00 0.00 H new ATOM 243 N ILE A 169 2.108 2.735 -0.365 1.00 0.00 N ATOM 244 CA ILE A 169 2.897 1.536 -0.119 1.00 0.00 C ATOM 245 C ILE A 169 3.518 1.584 1.287 1.00 0.00 C ATOM 246 O ILE A 169 2.825 1.311 2.257 1.00 0.00 O ATOM 247 CB ILE A 169 3.977 1.334 -1.215 1.00 0.00 C ATOM 248 CG1 ILE A 169 4.959 0.224 -0.822 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.713 2.637 -1.502 1.00 0.00 C ATOM 250 CD1 ILE A 169 5.189 -0.794 -1.916 1.00 0.00 C ATOM 0 H ILE A 169 2.546 3.412 -0.990 1.00 0.00 H new ATOM 0 HA ILE A 169 2.232 0.673 -0.166 1.00 0.00 H new ATOM 0 HB ILE A 169 3.472 1.025 -2.130 1.00 0.00 H new ATOM 0 HG12 ILE A 169 5.913 0.674 -0.549 1.00 0.00 H new ATOM 0 HG13 ILE A 169 4.582 -0.286 0.065 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.464 2.468 -2.273 1.00 0.00 H new ATOM 0 HG22 ILE A 169 4.002 3.388 -1.846 1.00 0.00 H new ATOM 0 HG23 ILE A 169 5.200 2.988 -0.592 1.00 0.00 H new ATOM 0 HD11 ILE A 169 5.894 -1.549 -1.568 1.00 0.00 H new ATOM 0 HD12 ILE A 169 4.244 -1.272 -2.173 1.00 0.00 H new ATOM 0 HD13 ILE A 169 5.595 -0.296 -2.796 1.00 0.00 H new ATOM 262 N ILE A 170 4.806 1.947 1.385 1.00 0.00 N ATOM 263 CA ILE A 170 5.530 2.057 2.655 1.00 0.00 C ATOM 264 C ILE A 170 4.971 1.146 3.739 1.00 0.00 C ATOM 265 O ILE A 170 5.627 0.211 4.194 1.00 0.00 O ATOM 266 CB ILE A 170 5.523 3.507 3.177 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.923 4.478 2.063 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.458 3.648 4.370 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.757 5.251 1.487 1.00 0.00 C ATOM 0 H ILE A 170 5.379 2.175 0.572 1.00 0.00 H new ATOM 0 HA ILE A 170 6.550 1.742 2.438 1.00 0.00 H new ATOM 0 HB ILE A 170 4.512 3.753 3.502 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.658 5.182 2.453 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.409 3.920 1.263 1.00 0.00 H new ATOM 0 HG21 ILE A 170 6.441 4.678 4.726 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.131 2.982 5.169 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.472 3.384 4.070 1.00 0.00 H new ATOM 0 HD11 ILE A 170 5.115 5.919 0.703 1.00 0.00 H new ATOM 0 HD12 ILE A 170 4.031 4.555 1.067 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.284 5.837 2.275 1.00 0.00 H new ATOM 281 N LEU A 171 3.751 1.446 4.142 1.00 0.00 N ATOM 282 CA LEU A 171 3.068 0.678 5.182 1.00 0.00 C ATOM 283 C LEU A 171 2.713 -0.720 4.693 1.00 0.00 C ATOM 284 O LEU A 171 2.976 -1.711 5.368 1.00 0.00 O ATOM 285 CB LEU A 171 1.803 1.406 5.647 1.00 0.00 C ATOM 286 CG LEU A 171 0.828 1.814 4.541 1.00 0.00 C ATOM 287 CD1 LEU A 171 -0.173 0.700 4.270 1.00 0.00 C ATOM 288 CD2 LEU A 171 0.106 3.099 4.920 1.00 0.00 C ATOM 0 H LEU A 171 3.204 2.220 3.766 1.00 0.00 H new ATOM 0 HA LEU A 171 3.752 0.582 6.025 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.275 0.764 6.353 1.00 0.00 H new ATOM 0 HB3 LEU A 171 2.101 2.302 6.192 1.00 0.00 H new ATOM 0 HG LEU A 171 1.397 1.991 3.628 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.857 1.010 3.480 1.00 0.00 H new ATOM 0 HD12 LEU A 171 0.359 -0.199 3.957 1.00 0.00 H new ATOM 0 HD13 LEU A 171 -0.738 0.490 5.178 1.00 0.00 H new ATOM 0 HD21 LEU A 171 -0.584 3.377 4.124 1.00 0.00 H new ATOM 0 HD22 LEU A 171 -0.450 2.945 5.845 1.00 0.00 H new ATOM 0 HD23 LEU A 171 0.835 3.897 5.064 1.00 0.00 H new ATOM 300 N ASP A 172 2.117 -0.787 3.513 1.00 0.00 N ATOM 301 CA ASP A 172 1.725 -2.057 2.921 1.00 0.00 C ATOM 302 C ASP A 172 2.947 -2.859 2.480 1.00 0.00 C ATOM 303 O ASP A 172 2.824 -4.017 2.081 1.00 0.00 O ATOM 304 CB ASP A 172 0.796 -1.822 1.728 1.00 0.00 C ATOM 305 CG ASP A 172 -0.652 -1.661 2.151 1.00 0.00 C ATOM 306 OD1 ASP A 172 -1.032 -2.233 3.196 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.404 -0.963 1.441 1.00 0.00 O ATOM 0 H ASP A 172 1.893 0.029 2.943 1.00 0.00 H new ATOM 0 HA ASP A 172 1.194 -2.632 3.680 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.117 -0.930 1.190 1.00 0.00 H new ATOM 0 HB3 ASP A 172 0.879 -2.659 1.035 1.00 0.00 H new ATOM 312 N ALA A 173 4.127 -2.244 2.559 1.00 0.00 N ATOM 313 CA ALA A 173 5.356 -2.915 2.173 1.00 0.00 C ATOM 314 C ALA A 173 5.776 -3.908 3.248 1.00 0.00 C ATOM 315 O ALA A 173 5.894 -5.106 2.991 1.00 0.00 O ATOM 316 CB ALA A 173 6.463 -1.902 1.921 1.00 0.00 C ATOM 0 H ALA A 173 4.252 -1.286 2.886 1.00 0.00 H new ATOM 0 HA ALA A 173 5.175 -3.461 1.247 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.375 -2.424 1.633 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.163 -1.227 1.120 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.645 -1.328 2.830 1.00 0.00 H new ATOM 322 N GLY A 174 5.980 -3.403 4.462 1.00 0.00 N ATOM 323 CA GLY A 174 6.363 -4.259 5.566 1.00 0.00 C ATOM 324 C GLY A 174 5.248 -4.377 6.587 1.00 0.00 C ATOM 325 O GLY A 174 5.108 -5.404 7.252 1.00 0.00 O ATOM 0 H GLY A 174 5.886 -2.415 4.698 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.619 -5.249 5.189 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.257 -3.859 6.045 1.00 0.00 H new ATOM 329 N TYR A 175 4.452 -3.315 6.708 1.00 0.00 N ATOM 330 CA TYR A 175 3.332 -3.276 7.648 1.00 0.00 C ATOM 331 C TYR A 175 3.811 -3.082 9.086 1.00 0.00 C ATOM 332 O TYR A 175 3.173 -2.378 9.867 1.00 0.00 O ATOM 333 CB TYR A 175 2.489 -4.549 7.538 1.00 0.00 C ATOM 334 CG TYR A 175 1.004 -4.284 7.432 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.484 -3.561 6.367 1.00 0.00 C ATOM 336 CD2 TYR A 175 0.124 -4.755 8.399 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.873 -3.314 6.268 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.232 -4.514 8.306 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.726 -3.792 7.240 1.00 0.00 C ATOM 340 OH TYR A 175 -3.076 -3.549 7.144 1.00 0.00 O ATOM 0 H TYR A 175 4.564 -2.462 6.160 1.00 0.00 H new ATOM 0 HA TYR A 175 2.713 -2.419 7.383 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.812 -5.114 6.664 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.677 -5.176 8.410 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.150 -3.186 5.604 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.507 -5.319 9.237 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -1.263 -2.750 5.434 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -1.903 -4.889 9.065 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.537 -3.955 7.908 1.00 0.00 H new ATOM 350 N PHE A 176 4.940 -3.691 9.430 1.00 0.00 N ATOM 351 CA PHE A 176 5.495 -3.559 10.770 1.00 0.00 C ATOM 352 C PHE A 176 6.474 -2.389 10.823 1.00 0.00 C ATOM 353 O PHE A 176 7.101 -2.135 11.851 1.00 0.00 O ATOM 354 CB PHE A 176 6.199 -4.854 11.184 1.00 0.00 C ATOM 355 CG PHE A 176 5.904 -5.283 12.594 1.00 0.00 C ATOM 356 CD1 PHE A 176 5.856 -4.355 13.623 1.00 0.00 C ATOM 357 CD2 PHE A 176 5.679 -6.617 12.890 1.00 0.00 C ATOM 358 CE1 PHE A 176 5.588 -4.752 14.920 1.00 0.00 C ATOM 359 CE2 PHE A 176 5.411 -7.020 14.184 1.00 0.00 C ATOM 360 CZ PHE A 176 5.366 -6.086 15.201 1.00 0.00 C ATOM 0 H PHE A 176 5.487 -4.279 8.801 1.00 0.00 H new ATOM 0 HA PHE A 176 4.679 -3.366 11.467 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.902 -5.651 10.502 1.00 0.00 H new ATOM 0 HB3 PHE A 176 7.275 -4.723 11.072 1.00 0.00 H new ATOM 0 HD1 PHE A 176 6.030 -3.311 13.409 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.713 -7.352 12.099 1.00 0.00 H new ATOM 0 HE1 PHE A 176 5.552 -4.020 15.713 1.00 0.00 H new ATOM 0 HE2 PHE A 176 5.237 -8.064 14.400 1.00 0.00 H new ATOM 0 HZ PHE A 176 5.158 -6.398 16.214 1.00 0.00 H new ATOM 370 N LEU A 177 6.591 -1.670 9.707 1.00 0.00 N ATOM 371 CA LEU A 177 7.480 -0.523 9.627 1.00 0.00 C ATOM 372 C LEU A 177 7.104 0.515 10.681 1.00 0.00 C ATOM 373 O LEU A 177 7.944 0.940 11.474 1.00 0.00 O ATOM 374 CB LEU A 177 7.427 0.090 8.225 1.00 0.00 C ATOM 375 CG LEU A 177 8.471 -0.448 7.251 1.00 0.00 C ATOM 376 CD1 LEU A 177 7.949 -0.394 5.824 1.00 0.00 C ATOM 377 CD2 LEU A 177 9.769 0.336 7.378 1.00 0.00 C ATOM 0 H LEU A 177 6.078 -1.866 8.847 1.00 0.00 H new ATOM 0 HA LEU A 177 8.500 -0.856 9.821 1.00 0.00 H new ATOM 0 HB2 LEU A 177 6.436 -0.083 7.805 1.00 0.00 H new ATOM 0 HB3 LEU A 177 7.553 1.169 8.311 1.00 0.00 H new ATOM 0 HG LEU A 177 8.672 -1.490 7.501 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.708 -0.782 5.144 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.046 -0.999 5.744 1.00 0.00 H new ATOM 0 HD13 LEU A 177 7.718 0.638 5.560 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.503 -0.060 6.677 1.00 0.00 H new ATOM 0 HD22 LEU A 177 9.583 1.386 7.154 1.00 0.00 H new ATOM 0 HD23 LEU A 177 10.152 0.244 8.394 1.00 0.00 H new ATOM 389 N PRO A 178 5.823 0.929 10.713 1.00 0.00 N ATOM 390 CA PRO A 178 5.335 1.909 11.690 1.00 0.00 C ATOM 391 C PRO A 178 5.631 1.476 13.123 1.00 0.00 C ATOM 392 O PRO A 178 6.327 0.485 13.348 1.00 0.00 O ATOM 393 CB PRO A 178 3.822 1.934 11.442 1.00 0.00 C ATOM 394 CG PRO A 178 3.664 1.480 10.035 1.00 0.00 C ATOM 395 CD PRO A 178 4.748 0.468 9.813 1.00 0.00 C ATOM 0 HA PRO A 178 5.813 2.881 11.574 1.00 0.00 H new ATOM 0 HB2 PRO A 178 3.296 1.275 12.133 1.00 0.00 H new ATOM 0 HB3 PRO A 178 3.414 2.935 11.584 1.00 0.00 H new ATOM 0 HG2 PRO A 178 2.679 1.041 9.873 1.00 0.00 H new ATOM 0 HG3 PRO A 178 3.759 2.315 9.341 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.417 -0.540 10.063 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.074 0.447 8.773 1.00 0.00 H new ATOM 403 N LEU A 179 5.103 2.225 14.091 1.00 0.00 N ATOM 404 CA LEU A 179 5.312 1.923 15.505 1.00 0.00 C ATOM 405 C LEU A 179 6.699 2.365 15.946 1.00 0.00 C ATOM 406 O LEU A 179 7.585 1.542 16.177 1.00 0.00 O ATOM 407 CB LEU A 179 5.123 0.428 15.784 1.00 0.00 C ATOM 408 CG LEU A 179 3.898 -0.207 15.122 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.765 -1.666 15.532 1.00 0.00 C ATOM 410 CD2 LEU A 179 2.640 0.568 15.484 1.00 0.00 C ATOM 0 H LEU A 179 4.525 3.048 13.920 1.00 0.00 H new ATOM 0 HA LEU A 179 4.567 2.475 16.078 1.00 0.00 H new ATOM 0 HB2 LEU A 179 6.014 -0.104 15.449 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.051 0.282 16.862 1.00 0.00 H new ATOM 0 HG LEU A 179 4.029 -0.167 14.041 1.00 0.00 H new ATOM 0 HD11 LEU A 179 2.888 -2.101 15.051 1.00 0.00 H new ATOM 0 HD12 LEU A 179 4.656 -2.213 15.224 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.655 -1.731 16.614 1.00 0.00 H new ATOM 0 HD21 LEU A 179 1.777 0.105 15.006 1.00 0.00 H new ATOM 0 HD22 LEU A 179 2.505 0.558 16.566 1.00 0.00 H new ATOM 0 HD23 LEU A 179 2.736 1.598 15.140 1.00 0.00 H new ATOM 422 N ARG A 180 6.879 3.676 16.054 1.00 0.00 N ATOM 423 CA ARG A 180 8.159 4.241 16.466 1.00 0.00 C ATOM 424 C ARG A 180 9.232 3.970 15.415 1.00 0.00 C ATOM 425 O ARG A 180 10.269 3.373 15.708 1.00 0.00 O ATOM 426 CB ARG A 180 8.585 3.663 17.818 1.00 0.00 C ATOM 427 CG ARG A 180 7.473 3.663 18.857 1.00 0.00 C ATOM 428 CD ARG A 180 7.184 5.066 19.365 1.00 0.00 C ATOM 429 NE ARG A 180 5.985 5.633 18.753 1.00 0.00 N ATOM 430 CZ ARG A 180 5.290 6.642 19.274 1.00 0.00 C ATOM 431 NH1 ARG A 180 5.671 7.202 20.415 1.00 0.00 N ATOM 432 NH2 ARG A 180 4.211 7.093 18.650 1.00 0.00 N ATOM 0 H ARG A 180 6.155 4.368 15.862 1.00 0.00 H new ATOM 0 HA ARG A 180 8.040 5.320 16.567 1.00 0.00 H new ATOM 0 HB2 ARG A 180 8.936 2.641 17.673 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.428 4.238 18.200 1.00 0.00 H new ATOM 0 HG2 ARG A 180 6.568 3.239 18.422 1.00 0.00 H new ATOM 0 HG3 ARG A 180 7.755 3.023 19.693 1.00 0.00 H new ATOM 0 HD2 ARG A 180 7.061 5.041 20.448 1.00 0.00 H new ATOM 0 HD3 ARG A 180 8.038 5.711 19.155 1.00 0.00 H new ATOM 0 HE ARG A 180 5.661 5.232 17.873 1.00 0.00 H new ATOM 0 HH11 ARG A 180 6.501 6.860 20.899 1.00 0.00 H new ATOM 0 HH12 ARG A 180 5.134 7.975 20.808 1.00 0.00 H new ATOM 0 HH21 ARG A 180 3.914 6.667 17.772 1.00 0.00 H new ATOM 0 HH22 ARG A 180 3.677 7.866 19.048 1.00 0.00 H new HETATM 446 N HSL A 181 8.946 4.438 14.145 1.00 0.00 N HETATM 447 CA HSL A 181 9.856 4.265 13.030 1.00 0.00 C HETATM 448 C HSL A 181 10.331 5.596 12.462 1.00 0.00 C HETATM 449 O HSL A 181 10.642 6.585 13.081 1.00 0.00 O HETATM 450 CB HSL A 181 9.233 3.578 11.825 1.00 0.00 C HETATM 451 CG HSL A 181 9.946 4.253 10.662 1.00 0.00 C HETATM 452 OD HSL A 181 10.356 5.515 11.122 1.00 0.00 O HETATM 0 HG3 HSL A 181 10.802 3.662 10.337 1.00 0.00 H new HETATM 0 HG2 HSL A 181 9.281 4.350 9.804 1.00 0.00 H new HETATM 0 HB3 HSL A 181 9.404 2.502 11.837 1.00 0.00 H new HETATM 0 HB2 HSL A 181 8.154 3.729 11.783 1.00 0.00 H new HETATM 0 HA HSL A 181 10.656 3.668 13.467 1.00 0.00 H new TER 459 HSL A 181