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= -1.28 K(o=-1.3,f=-0.51) USER MOD Single : A 158 SER OG : rot 180:sc= 0 USER MOD Single : A 175 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 155 -14.911 -2.144 -7.790 1.00 0.00 N ATOM 2 CA PHE A 155 -14.034 -2.413 -6.620 1.00 0.00 C ATOM 3 C PHE A 155 -12.997 -3.485 -6.942 1.00 0.00 C ATOM 4 O PHE A 155 -13.216 -4.334 -7.806 1.00 0.00 O ATOM 5 CB PHE A 155 -14.908 -2.859 -5.446 1.00 0.00 C ATOM 6 CG PHE A 155 -15.967 -1.861 -5.072 1.00 0.00 C ATOM 7 CD1 PHE A 155 -15.667 -0.511 -4.987 1.00 0.00 C ATOM 8 CD2 PHE A 155 -17.262 -2.275 -4.806 1.00 0.00 C ATOM 9 CE1 PHE A 155 -16.640 0.409 -4.642 1.00 0.00 C ATOM 10 CE2 PHE A 155 -18.239 -1.360 -4.461 1.00 0.00 C ATOM 11 CZ PHE A 155 -17.928 -0.017 -4.380 1.00 0.00 C ATOM 0 HA PHE A 155 -13.494 -1.502 -6.361 1.00 0.00 H new ATOM 0 HB2 PHE A 155 -15.386 -3.806 -5.698 1.00 0.00 H new ATOM 0 HB3 PHE A 155 -14.272 -3.044 -4.580 1.00 0.00 H new ATOM 0 HD1 PHE A 155 -14.662 -0.173 -5.193 1.00 0.00 H new ATOM 0 HD2 PHE A 155 -17.511 -3.324 -4.869 1.00 0.00 H new ATOM 0 HE1 PHE A 155 -16.394 1.459 -4.577 1.00 0.00 H new ATOM 0 HE2 PHE A 155 -19.245 -1.695 -4.255 1.00 0.00 H new ATOM 0 HZ PHE A 155 -18.691 0.699 -4.112 1.00 0.00 H new ATOM 23 N LEU A 156 -11.870 -3.439 -6.241 1.00 0.00 N ATOM 24 CA LEU A 156 -10.798 -4.406 -6.450 1.00 0.00 C ATOM 25 C LEU A 156 -10.344 -4.407 -7.907 1.00 0.00 C ATOM 26 O LEU A 156 -10.584 -5.363 -8.645 1.00 0.00 O ATOM 27 CB LEU A 156 -11.260 -5.805 -6.041 1.00 0.00 C ATOM 28 CG LEU A 156 -11.246 -6.076 -4.535 1.00 0.00 C ATOM 29 CD1 LEU A 156 -11.636 -7.518 -4.249 1.00 0.00 C ATOM 30 CD2 LEU A 156 -9.875 -5.767 -3.951 1.00 0.00 C ATOM 0 H LEU A 156 -11.674 -2.742 -5.522 1.00 0.00 H new ATOM 0 HA LEU A 156 -9.951 -4.117 -5.827 1.00 0.00 H new ATOM 0 HB2 LEU A 156 -12.273 -5.960 -6.413 1.00 0.00 H new ATOM 0 HB3 LEU A 156 -10.623 -6.540 -6.533 1.00 0.00 H new ATOM 0 HG LEU A 156 -11.977 -5.422 -4.060 1.00 0.00 H new ATOM 0 HD11 LEU A 156 -11.621 -7.693 -3.173 1.00 0.00 H new ATOM 0 HD12 LEU A 156 -12.639 -7.707 -4.633 1.00 0.00 H new ATOM 0 HD13 LEU A 156 -10.929 -8.190 -4.736 1.00 0.00 H new ATOM 0 HD21 LEU A 156 -9.883 -5.965 -2.879 1.00 0.00 H new ATOM 0 HD22 LEU A 156 -9.125 -6.396 -4.431 1.00 0.00 H new ATOM 0 HD23 LEU A 156 -9.634 -4.718 -4.124 1.00 0.00 H new ATOM 42 N GLN A 157 -9.680 -3.328 -8.312 1.00 0.00 N ATOM 43 CA GLN A 157 -9.178 -3.196 -9.676 1.00 0.00 C ATOM 44 C GLN A 157 -7.893 -3.997 -9.879 1.00 0.00 C ATOM 45 O GLN A 157 -7.122 -3.725 -10.800 1.00 0.00 O ATOM 46 CB GLN A 157 -8.936 -1.723 -10.013 1.00 0.00 C ATOM 47 CG GLN A 157 -8.929 -1.433 -11.505 1.00 0.00 C ATOM 48 CD GLN A 157 -10.178 -1.935 -12.202 1.00 0.00 C ATOM 49 OE1 GLN A 157 -11.161 -1.208 -12.341 1.00 0.00 O ATOM 50 NE2 GLN A 157 -10.145 -3.188 -12.644 1.00 0.00 N ATOM 0 H GLN A 157 -9.476 -2.529 -7.712 1.00 0.00 H new ATOM 0 HA GLN A 157 -9.936 -3.598 -10.348 1.00 0.00 H new ATOM 0 HB2 GLN A 157 -9.708 -1.119 -9.538 1.00 0.00 H new ATOM 0 HB3 GLN A 157 -7.982 -1.413 -9.587 1.00 0.00 H new ATOM 0 HG2 GLN A 157 -8.837 -0.358 -11.662 1.00 0.00 H new ATOM 0 HG3 GLN A 157 -8.053 -1.898 -11.958 1.00 0.00 H new ATOM 0 HE21 GLN A 157 -9.308 -3.755 -12.507 1.00 0.00 H new ATOM 0 HE22 GLN A 157 -10.956 -3.582 -13.120 1.00 0.00 H new ATOM 59 N SER A 158 -7.663 -4.978 -9.012 1.00 0.00 N ATOM 60 CA SER A 158 -6.471 -5.812 -9.088 1.00 0.00 C ATOM 61 C SER A 158 -5.252 -5.054 -8.579 1.00 0.00 C ATOM 62 O SER A 158 -4.188 -5.073 -9.197 1.00 0.00 O ATOM 63 CB SER A 158 -6.233 -6.301 -10.519 1.00 0.00 C ATOM 64 OG SER A 158 -5.632 -7.585 -10.525 1.00 0.00 O ATOM 0 H SER A 158 -8.292 -5.215 -8.244 1.00 0.00 H new ATOM 0 HA SER A 158 -6.631 -6.683 -8.452 1.00 0.00 H new ATOM 0 HB2 SER A 158 -7.180 -6.337 -11.057 1.00 0.00 H new ATOM 0 HB3 SER A 158 -5.593 -5.594 -11.047 1.00 0.00 H new ATOM 0 HG SER A 158 -5.492 -7.876 -11.450 1.00 0.00 H new ATOM 70 N ASP A 159 -5.422 -4.393 -7.441 1.00 0.00 N ATOM 71 CA ASP A 159 -4.348 -3.623 -6.827 1.00 0.00 C ATOM 72 C ASP A 159 -4.627 -3.422 -5.342 1.00 0.00 C ATOM 73 O ASP A 159 -3.862 -3.873 -4.492 1.00 0.00 O ATOM 74 CB ASP A 159 -4.201 -2.265 -7.517 1.00 0.00 C ATOM 75 CG ASP A 159 -3.859 -2.396 -8.987 1.00 0.00 C ATOM 76 OD1 ASP A 159 -2.747 -2.870 -9.298 1.00 0.00 O ATOM 77 OD2 ASP A 159 -4.705 -2.026 -9.827 1.00 0.00 O ATOM 0 H ASP A 159 -6.300 -4.375 -6.922 1.00 0.00 H new ATOM 0 HA ASP A 159 -3.417 -4.178 -6.942 1.00 0.00 H new ATOM 0 HB2 ASP A 159 -5.130 -1.705 -7.412 1.00 0.00 H new ATOM 0 HB3 ASP A 159 -3.423 -1.689 -7.016 1.00 0.00 H new ATOM 82 N VAL A 160 -5.740 -2.749 -5.048 1.00 0.00 N ATOM 83 CA VAL A 160 -6.159 -2.482 -3.669 1.00 0.00 C ATOM 84 C VAL A 160 -5.556 -1.179 -3.132 1.00 0.00 C ATOM 85 O VAL A 160 -6.236 -0.407 -2.459 1.00 0.00 O ATOM 86 CB VAL A 160 -5.828 -3.666 -2.720 1.00 0.00 C ATOM 87 CG1 VAL A 160 -4.572 -3.405 -1.895 1.00 0.00 C ATOM 88 CG2 VAL A 160 -7.012 -3.966 -1.815 1.00 0.00 C ATOM 0 H VAL A 160 -6.374 -2.375 -5.754 1.00 0.00 H new ATOM 0 HA VAL A 160 -7.243 -2.367 -3.694 1.00 0.00 H new ATOM 0 HB VAL A 160 -5.628 -4.538 -3.342 1.00 0.00 H new ATOM 0 HG11 VAL A 160 -4.379 -4.259 -1.246 1.00 0.00 H new ATOM 0 HG12 VAL A 160 -3.723 -3.257 -2.562 1.00 0.00 H new ATOM 0 HG13 VAL A 160 -4.715 -2.512 -1.287 1.00 0.00 H new ATOM 0 HG21 VAL A 160 -6.765 -4.798 -1.156 1.00 0.00 H new ATOM 0 HG22 VAL A 160 -7.245 -3.085 -1.216 1.00 0.00 H new ATOM 0 HG23 VAL A 160 -7.877 -4.230 -2.423 1.00 0.00 H new ATOM 98 N PHE A 161 -4.280 -0.944 -3.433 1.00 0.00 N ATOM 99 CA PHE A 161 -3.592 0.264 -2.975 1.00 0.00 C ATOM 100 C PHE A 161 -4.121 1.499 -3.700 1.00 0.00 C ATOM 101 O PHE A 161 -4.198 2.587 -3.130 1.00 0.00 O ATOM 102 CB PHE A 161 -2.079 0.145 -3.199 1.00 0.00 C ATOM 103 CG PHE A 161 -1.555 -1.263 -3.117 1.00 0.00 C ATOM 104 CD1 PHE A 161 -1.488 -1.923 -1.902 1.00 0.00 C ATOM 105 CD2 PHE A 161 -1.133 -1.924 -4.260 1.00 0.00 C ATOM 106 CE1 PHE A 161 -1.008 -3.218 -1.827 1.00 0.00 C ATOM 107 CE2 PHE A 161 -0.652 -3.218 -4.192 1.00 0.00 C ATOM 108 CZ PHE A 161 -0.590 -3.865 -2.973 1.00 0.00 C ATOM 0 H PHE A 161 -3.702 -1.572 -3.991 1.00 0.00 H new ATOM 0 HA PHE A 161 -3.786 0.371 -1.908 1.00 0.00 H new ATOM 0 HB2 PHE A 161 -1.834 0.556 -4.178 1.00 0.00 H new ATOM 0 HB3 PHE A 161 -1.564 0.757 -2.459 1.00 0.00 H new ATOM 0 HD1 PHE A 161 -1.814 -1.421 -1.003 1.00 0.00 H new ATOM 0 HD2 PHE A 161 -1.181 -1.422 -5.215 1.00 0.00 H new ATOM 0 HE1 PHE A 161 -0.960 -3.723 -0.873 1.00 0.00 H new ATOM 0 HE2 PHE A 161 -0.325 -3.722 -5.090 1.00 0.00 H new ATOM 0 HZ PHE A 161 -0.215 -4.876 -2.916 1.00 0.00 H new ATOM 118 N PHE A 162 -4.478 1.315 -4.962 1.00 0.00 N ATOM 119 CA PHE A 162 -5.000 2.396 -5.793 1.00 0.00 C ATOM 120 C PHE A 162 -6.380 2.838 -5.320 1.00 0.00 C ATOM 121 O PHE A 162 -6.615 4.016 -5.053 1.00 0.00 O ATOM 122 CB PHE A 162 -5.089 1.916 -7.226 1.00 0.00 C ATOM 123 CG PHE A 162 -4.733 2.963 -8.242 1.00 0.00 C ATOM 124 CD1 PHE A 162 -5.378 4.190 -8.247 1.00 0.00 C ATOM 125 CD2 PHE A 162 -3.753 2.721 -9.192 1.00 0.00 C ATOM 126 CE1 PHE A 162 -5.051 5.157 -9.180 1.00 0.00 C ATOM 127 CE2 PHE A 162 -3.423 3.684 -10.127 1.00 0.00 C ATOM 128 CZ PHE A 162 -4.072 4.902 -10.121 1.00 0.00 C ATOM 0 H PHE A 162 -4.415 0.416 -5.440 1.00 0.00 H new ATOM 0 HA PHE A 162 -4.326 3.249 -5.718 1.00 0.00 H new ATOM 0 HB2 PHE A 162 -4.427 1.060 -7.354 1.00 0.00 H new ATOM 0 HB3 PHE A 162 -6.103 1.566 -7.419 1.00 0.00 H new ATOM 0 HD1 PHE A 162 -6.145 4.393 -7.514 1.00 0.00 H new ATOM 0 HD2 PHE A 162 -3.242 1.770 -9.202 1.00 0.00 H new ATOM 0 HE1 PHE A 162 -5.560 6.110 -9.173 1.00 0.00 H new ATOM 0 HE2 PHE A 162 -2.658 3.483 -10.862 1.00 0.00 H new ATOM 0 HZ PHE A 162 -3.815 5.655 -10.851 1.00 0.00 H new ATOM 138 N LEU A 163 -7.280 1.868 -5.200 1.00 0.00 N ATOM 139 CA LEU A 163 -8.637 2.126 -4.732 1.00 0.00 C ATOM 140 C LEU A 163 -8.595 2.538 -3.269 1.00 0.00 C ATOM 141 O LEU A 163 -9.605 2.907 -2.672 1.00 0.00 O ATOM 142 CB LEU A 163 -9.499 0.877 -4.896 1.00 0.00 C ATOM 143 CG LEU A 163 -11.006 1.129 -4.947 1.00 0.00 C ATOM 144 CD1 LEU A 163 -11.339 2.143 -6.030 1.00 0.00 C ATOM 145 CD2 LEU A 163 -11.753 -0.175 -5.184 1.00 0.00 C ATOM 0 H LEU A 163 -7.092 0.890 -5.422 1.00 0.00 H new ATOM 0 HA LEU A 163 -9.074 2.930 -5.325 1.00 0.00 H new ATOM 0 HB2 LEU A 163 -9.201 0.367 -5.812 1.00 0.00 H new ATOM 0 HB3 LEU A 163 -9.288 0.198 -4.070 1.00 0.00 H new ATOM 0 HG LEU A 163 -11.323 1.537 -3.987 1.00 0.00 H new ATOM 0 HD11 LEU A 163 -12.416 2.311 -6.053 1.00 0.00 H new ATOM 0 HD12 LEU A 163 -10.830 3.083 -5.817 1.00 0.00 H new ATOM 0 HD13 LEU A 163 -11.011 1.763 -6.997 1.00 0.00 H new ATOM 0 HD21 LEU A 163 -12.825 0.021 -5.218 1.00 0.00 H new ATOM 0 HD22 LEU A 163 -11.434 -0.610 -6.131 1.00 0.00 H new ATOM 0 HD23 LEU A 163 -11.537 -0.871 -4.373 1.00 0.00 H new ATOM 157 N PHE A 164 -7.394 2.466 -2.713 1.00 0.00 N ATOM 158 CA PHE A 164 -7.136 2.816 -1.336 1.00 0.00 C ATOM 159 C PHE A 164 -7.098 4.334 -1.158 1.00 0.00 C ATOM 160 O PHE A 164 -6.964 4.830 -0.039 1.00 0.00 O ATOM 161 CB PHE A 164 -5.789 2.211 -0.949 1.00 0.00 C ATOM 162 CG PHE A 164 -5.790 1.517 0.384 1.00 0.00 C ATOM 163 CD1 PHE A 164 -6.830 0.679 0.744 1.00 0.00 C ATOM 164 CD2 PHE A 164 -4.747 1.707 1.275 1.00 0.00 C ATOM 165 CE1 PHE A 164 -6.831 0.041 1.971 1.00 0.00 C ATOM 166 CE2 PHE A 164 -4.741 1.072 2.502 1.00 0.00 C ATOM 167 CZ PHE A 164 -5.785 0.239 2.851 1.00 0.00 C ATOM 0 H PHE A 164 -6.564 2.158 -3.219 1.00 0.00 H new ATOM 0 HA PHE A 164 -7.931 2.429 -0.699 1.00 0.00 H new ATOM 0 HB2 PHE A 164 -5.488 1.499 -1.717 1.00 0.00 H new ATOM 0 HB3 PHE A 164 -5.038 3.001 -0.935 1.00 0.00 H new ATOM 0 HD1 PHE A 164 -7.650 0.521 0.059 1.00 0.00 H new ATOM 0 HD2 PHE A 164 -3.929 2.359 1.008 1.00 0.00 H new ATOM 0 HE1 PHE A 164 -7.649 -0.611 2.241 1.00 0.00 H new ATOM 0 HE2 PHE A 164 -3.921 1.227 3.187 1.00 0.00 H new ATOM 0 HZ PHE A 164 -5.784 -0.257 3.810 1.00 0.00 H new ATOM 177 N LEU A 165 -7.207 5.064 -2.277 1.00 0.00 N ATOM 178 CA LEU A 165 -7.180 6.529 -2.270 1.00 0.00 C ATOM 179 C LEU A 165 -5.753 7.052 -2.278 1.00 0.00 C ATOM 180 O LEU A 165 -5.512 8.211 -2.614 1.00 0.00 O ATOM 181 CB LEU A 165 -7.910 7.096 -1.048 1.00 0.00 C ATOM 182 CG LEU A 165 -8.869 8.253 -1.341 1.00 0.00 C ATOM 183 CD1 LEU A 165 -8.183 9.320 -2.181 1.00 0.00 C ATOM 184 CD2 LEU A 165 -10.118 7.740 -2.044 1.00 0.00 C ATOM 0 H LEU A 165 -7.316 4.656 -3.206 1.00 0.00 H new ATOM 0 HA LEU A 165 -7.690 6.857 -3.175 1.00 0.00 H new ATOM 0 HB2 LEU A 165 -8.471 6.291 -0.574 1.00 0.00 H new ATOM 0 HB3 LEU A 165 -7.167 7.435 -0.326 1.00 0.00 H new ATOM 0 HG LEU A 165 -9.165 8.704 -0.394 1.00 0.00 H new ATOM 0 HD11 LEU A 165 -8.882 10.133 -2.378 1.00 0.00 H new ATOM 0 HD12 LEU A 165 -7.318 9.707 -1.642 1.00 0.00 H new ATOM 0 HD13 LEU A 165 -7.857 8.885 -3.126 1.00 0.00 H new ATOM 0 HD21 LEU A 165 -10.790 8.574 -2.246 1.00 0.00 H new ATOM 0 HD22 LEU A 165 -9.837 7.265 -2.984 1.00 0.00 H new ATOM 0 HD23 LEU A 165 -10.622 7.014 -1.406 1.00 0.00 H new ATOM 196 N LEU A 166 -4.810 6.208 -1.878 1.00 0.00 N ATOM 197 CA LEU A 166 -3.418 6.616 -1.816 1.00 0.00 C ATOM 198 C LEU A 166 -2.505 5.408 -1.612 1.00 0.00 C ATOM 199 O LEU A 166 -2.844 4.491 -0.865 1.00 0.00 O ATOM 200 CB LEU A 166 -3.247 7.614 -0.669 1.00 0.00 C ATOM 201 CG LEU A 166 -2.364 8.828 -0.976 1.00 0.00 C ATOM 202 CD1 LEU A 166 -2.809 9.510 -2.261 1.00 0.00 C ATOM 203 CD2 LEU A 166 -2.392 9.810 0.186 1.00 0.00 C ATOM 0 H LEU A 166 -4.985 5.244 -1.594 1.00 0.00 H new ATOM 0 HA LEU A 166 -3.138 7.086 -2.759 1.00 0.00 H new ATOM 0 HB2 LEU A 166 -4.233 7.970 -0.371 1.00 0.00 H new ATOM 0 HB3 LEU A 166 -2.826 7.088 0.187 1.00 0.00 H new ATOM 0 HG LEU A 166 -1.340 8.480 -1.114 1.00 0.00 H new ATOM 0 HD11 LEU A 166 -2.167 10.369 -2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 166 -2.738 8.806 -3.090 1.00 0.00 H new ATOM 0 HD13 LEU A 166 -3.841 9.845 -2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 166 -1.760 10.667 -0.047 1.00 0.00 H new ATOM 0 HD22 LEU A 166 -3.415 10.148 0.352 1.00 0.00 H new ATOM 0 HD23 LEU A 166 -2.021 9.319 1.086 1.00 0.00 H new ATOM 215 N PRO A 167 -1.330 5.391 -2.265 1.00 0.00 N ATOM 216 CA PRO A 167 -0.377 4.286 -2.134 1.00 0.00 C ATOM 217 C PRO A 167 0.351 4.303 -0.791 1.00 0.00 C ATOM 218 O PRO A 167 1.193 5.169 -0.546 1.00 0.00 O ATOM 219 CB PRO A 167 0.607 4.535 -3.275 1.00 0.00 C ATOM 220 CG PRO A 167 0.570 6.008 -3.490 1.00 0.00 C ATOM 221 CD PRO A 167 -0.837 6.445 -3.173 1.00 0.00 C ATOM 0 HA PRO A 167 -0.869 3.314 -2.178 1.00 0.00 H new ATOM 0 HB2 PRO A 167 1.610 4.198 -3.014 1.00 0.00 H new ATOM 0 HB3 PRO A 167 0.314 3.996 -4.176 1.00 0.00 H new ATOM 0 HG2 PRO A 167 1.289 6.513 -2.845 1.00 0.00 H new ATOM 0 HG3 PRO A 167 0.833 6.258 -4.518 1.00 0.00 H new ATOM 0 HD2 PRO A 167 -0.855 7.425 -2.697 1.00 0.00 H new ATOM 0 HD3 PRO A 167 -1.447 6.517 -4.073 1.00 0.00 H new ATOM 229 N PRO A 168 0.040 3.344 0.101 1.00 0.00 N ATOM 230 CA PRO A 168 0.673 3.258 1.420 1.00 0.00 C ATOM 231 C PRO A 168 2.125 2.796 1.342 1.00 0.00 C ATOM 232 O PRO A 168 2.881 2.981 2.289 1.00 0.00 O ATOM 233 CB PRO A 168 -0.172 2.216 2.152 1.00 0.00 C ATOM 234 CG PRO A 168 -0.732 1.360 1.069 1.00 0.00 C ATOM 235 CD PRO A 168 -0.950 2.271 -0.106 1.00 0.00 C ATOM 0 HA PRO A 168 0.708 4.229 1.915 1.00 0.00 H new ATOM 0 HB2 PRO A 168 0.432 1.632 2.847 1.00 0.00 H new ATOM 0 HB3 PRO A 168 -0.964 2.686 2.735 1.00 0.00 H new ATOM 0 HG2 PRO A 168 -0.045 0.553 0.815 1.00 0.00 H new ATOM 0 HG3 PRO A 168 -1.667 0.896 1.382 1.00 0.00 H new ATOM 0 HD2 PRO A 168 -0.788 1.753 -1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 168 -1.967 2.662 -0.127 1.00 0.00 H new ATOM 243 N ILE A 169 2.489 2.202 0.199 1.00 0.00 N ATOM 244 CA ILE A 169 3.843 1.694 -0.074 1.00 0.00 C ATOM 245 C ILE A 169 4.545 1.189 1.182 1.00 0.00 C ATOM 246 O ILE A 169 4.885 0.016 1.294 1.00 0.00 O ATOM 247 CB ILE A 169 4.723 2.759 -0.774 1.00 0.00 C ATOM 248 CG1 ILE A 169 6.188 2.317 -0.816 1.00 0.00 C ATOM 249 CG2 ILE A 169 4.596 4.126 -0.118 1.00 0.00 C ATOM 250 CD1 ILE A 169 7.084 3.267 -1.580 1.00 0.00 C ATOM 0 H ILE A 169 1.842 2.058 -0.576 1.00 0.00 H new ATOM 0 HA ILE A 169 3.712 0.847 -0.747 1.00 0.00 H new ATOM 0 HB ILE A 169 4.358 2.852 -1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 169 6.560 2.221 0.204 1.00 0.00 H new ATOM 0 HG13 ILE A 169 6.248 1.328 -1.271 1.00 0.00 H new ATOM 0 HG21 ILE A 169 5.230 4.841 -0.642 1.00 0.00 H new ATOM 0 HG22 ILE A 169 3.559 4.458 -0.166 1.00 0.00 H new ATOM 0 HG23 ILE A 169 4.908 4.060 0.924 1.00 0.00 H new ATOM 0 HD11 ILE A 169 8.107 2.891 -1.568 1.00 0.00 H new ATOM 0 HD12 ILE A 169 6.737 3.345 -2.611 1.00 0.00 H new ATOM 0 HD13 ILE A 169 7.054 4.251 -1.112 1.00 0.00 H new ATOM 262 N ILE A 170 4.745 2.103 2.103 1.00 0.00 N ATOM 263 CA ILE A 170 5.404 1.821 3.379 1.00 0.00 C ATOM 264 C ILE A 170 4.551 0.898 4.242 1.00 0.00 C ATOM 265 O ILE A 170 5.043 -0.094 4.780 1.00 0.00 O ATOM 266 CB ILE A 170 5.682 3.112 4.186 1.00 0.00 C ATOM 267 CG1 ILE A 170 5.877 4.318 3.261 1.00 0.00 C ATOM 268 CG2 ILE A 170 6.901 2.926 5.077 1.00 0.00 C ATOM 269 CD1 ILE A 170 4.611 5.128 3.050 1.00 0.00 C ATOM 0 H ILE A 170 4.456 3.075 1.997 1.00 0.00 H new ATOM 0 HA ILE A 170 6.351 1.340 3.133 1.00 0.00 H new ATOM 0 HB ILE A 170 4.812 3.309 4.813 1.00 0.00 H new ATOM 0 HG12 ILE A 170 6.648 4.965 3.678 1.00 0.00 H new ATOM 0 HG13 ILE A 170 6.242 3.970 2.295 1.00 0.00 H new ATOM 0 HG21 ILE A 170 7.084 3.842 5.639 1.00 0.00 H new ATOM 0 HG22 ILE A 170 6.723 2.105 5.771 1.00 0.00 H new ATOM 0 HG23 ILE A 170 7.771 2.698 4.461 1.00 0.00 H new ATOM 0 HD11 ILE A 170 4.822 5.966 2.385 1.00 0.00 H new ATOM 0 HD12 ILE A 170 3.844 4.495 2.604 1.00 0.00 H new ATOM 0 HD13 ILE A 170 4.257 5.506 4.009 1.00 0.00 H new ATOM 281 N LEU A 171 3.268 1.220 4.365 1.00 0.00 N ATOM 282 CA LEU A 171 2.361 0.400 5.156 1.00 0.00 C ATOM 283 C LEU A 171 2.229 -0.970 4.508 1.00 0.00 C ATOM 284 O LEU A 171 2.414 -2.001 5.153 1.00 0.00 O ATOM 285 CB LEU A 171 0.990 1.070 5.268 1.00 0.00 C ATOM 286 CG LEU A 171 0.332 0.962 6.644 1.00 0.00 C ATOM 287 CD1 LEU A 171 0.244 -0.494 7.078 1.00 0.00 C ATOM 288 CD2 LEU A 171 1.103 1.780 7.668 1.00 0.00 C ATOM 0 H LEU A 171 2.836 2.036 3.931 1.00 0.00 H new ATOM 0 HA LEU A 171 2.765 0.287 6.162 1.00 0.00 H new ATOM 0 HB2 LEU A 171 1.095 2.125 5.013 1.00 0.00 H new ATOM 0 HB3 LEU A 171 0.324 0.628 4.527 1.00 0.00 H new ATOM 0 HG LEU A 171 -0.680 1.362 6.576 1.00 0.00 H new ATOM 0 HD11 LEU A 171 -0.227 -0.553 8.059 1.00 0.00 H new ATOM 0 HD12 LEU A 171 -0.351 -1.054 6.356 1.00 0.00 H new ATOM 0 HD13 LEU A 171 1.246 -0.919 7.130 1.00 0.00 H new ATOM 0 HD21 LEU A 171 0.621 1.692 8.642 1.00 0.00 H new ATOM 0 HD22 LEU A 171 2.126 1.409 7.735 1.00 0.00 H new ATOM 0 HD23 LEU A 171 1.116 2.826 7.363 1.00 0.00 H new ATOM 300 N ASP A 172 1.937 -0.964 3.215 1.00 0.00 N ATOM 301 CA ASP A 172 1.812 -2.196 2.452 1.00 0.00 C ATOM 302 C ASP A 172 3.189 -2.811 2.196 1.00 0.00 C ATOM 303 O ASP A 172 3.292 -3.919 1.669 1.00 0.00 O ATOM 304 CB ASP A 172 1.098 -1.935 1.123 1.00 0.00 C ATOM 305 CG ASP A 172 -0.380 -2.272 1.189 1.00 0.00 C ATOM 306 OD1 ASP A 172 -0.711 -3.473 1.284 1.00 0.00 O ATOM 307 OD2 ASP A 172 -1.205 -1.335 1.147 1.00 0.00 O ATOM 0 H ASP A 172 1.782 -0.115 2.671 1.00 0.00 H new ATOM 0 HA ASP A 172 1.218 -2.899 3.036 1.00 0.00 H new ATOM 0 HB2 ASP A 172 1.218 -0.887 0.848 1.00 0.00 H new ATOM 0 HB3 ASP A 172 1.569 -2.526 0.338 1.00 0.00 H new ATOM 312 N ALA A 173 4.248 -2.093 2.583 1.00 0.00 N ATOM 313 CA ALA A 173 5.605 -2.585 2.397 1.00 0.00 C ATOM 314 C ALA A 173 5.888 -3.691 3.403 1.00 0.00 C ATOM 315 O ALA A 173 5.916 -4.873 3.060 1.00 0.00 O ATOM 316 CB ALA A 173 6.618 -1.459 2.559 1.00 0.00 C ATOM 0 H ALA A 173 4.187 -1.175 3.024 1.00 0.00 H new ATOM 0 HA ALA A 173 5.697 -2.981 1.386 1.00 0.00 H new ATOM 0 HB1 ALA A 173 7.625 -1.852 2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 173 6.422 -0.684 1.818 1.00 0.00 H new ATOM 0 HB3 ALA A 173 6.533 -1.035 3.559 1.00 0.00 H new ATOM 322 N GLY A 174 6.070 -3.291 4.655 1.00 0.00 N ATOM 323 CA GLY A 174 6.317 -4.242 5.718 1.00 0.00 C ATOM 324 C GLY A 174 5.175 -4.267 6.716 1.00 0.00 C ATOM 325 O GLY A 174 5.016 -5.231 7.465 1.00 0.00 O ATOM 0 H GLY A 174 6.050 -2.316 4.953 1.00 0.00 H new ATOM 0 HA2 GLY A 174 6.453 -5.237 5.294 1.00 0.00 H new ATOM 0 HA3 GLY A 174 7.244 -3.985 6.230 1.00 0.00 H new ATOM 329 N TYR A 175 4.376 -3.198 6.723 1.00 0.00 N ATOM 330 CA TYR A 175 3.232 -3.079 7.627 1.00 0.00 C ATOM 331 C TYR A 175 3.677 -2.816 9.066 1.00 0.00 C ATOM 332 O TYR A 175 3.115 -1.959 9.747 1.00 0.00 O ATOM 333 CB TYR A 175 2.365 -4.340 7.569 1.00 0.00 C ATOM 334 CG TYR A 175 1.007 -4.169 8.210 1.00 0.00 C ATOM 335 CD1 TYR A 175 0.824 -4.410 9.565 1.00 0.00 C ATOM 336 CD2 TYR A 175 -0.091 -3.765 7.460 1.00 0.00 C ATOM 337 CE1 TYR A 175 -0.416 -4.255 10.156 1.00 0.00 C ATOM 338 CE2 TYR A 175 -1.334 -3.607 8.045 1.00 0.00 C ATOM 339 CZ TYR A 175 -1.491 -3.854 9.392 1.00 0.00 C ATOM 340 OH TYR A 175 -2.727 -3.696 9.977 1.00 0.00 O ATOM 0 H TYR A 175 4.503 -2.396 6.106 1.00 0.00 H new ATOM 0 HA TYR A 175 2.641 -2.225 7.295 1.00 0.00 H new ATOM 0 HB2 TYR A 175 2.232 -4.632 6.527 1.00 0.00 H new ATOM 0 HB3 TYR A 175 2.891 -5.156 8.064 1.00 0.00 H new ATOM 0 HD1 TYR A 175 1.664 -4.724 10.167 1.00 0.00 H new ATOM 0 HD2 TYR A 175 0.028 -3.571 6.404 1.00 0.00 H new ATOM 0 HE1 TYR A 175 -0.542 -4.447 11.211 1.00 0.00 H new ATOM 0 HE2 TYR A 175 -2.178 -3.292 7.449 1.00 0.00 H new ATOM 0 HH TYR A 175 -3.375 -3.408 9.300 1.00 0.00 H new ATOM 350 N PHE A 176 4.684 -3.555 9.527 1.00 0.00 N ATOM 351 CA PHE A 176 5.187 -3.394 10.886 1.00 0.00 C ATOM 352 C PHE A 176 6.373 -2.430 10.930 1.00 0.00 C ATOM 353 O PHE A 176 6.775 -1.984 12.004 1.00 0.00 O ATOM 354 CB PHE A 176 5.601 -4.750 11.458 1.00 0.00 C ATOM 355 CG PHE A 176 6.665 -5.440 10.652 1.00 0.00 C ATOM 356 CD1 PHE A 176 8.001 -5.106 10.810 1.00 0.00 C ATOM 357 CD2 PHE A 176 6.330 -6.424 9.735 1.00 0.00 C ATOM 358 CE1 PHE A 176 8.981 -5.739 10.071 1.00 0.00 C ATOM 359 CE2 PHE A 176 7.306 -7.061 8.992 1.00 0.00 C ATOM 360 CZ PHE A 176 8.634 -6.719 9.161 1.00 0.00 C ATOM 0 H PHE A 176 5.165 -4.269 8.980 1.00 0.00 H new ATOM 0 HA PHE A 176 4.384 -2.974 11.492 1.00 0.00 H new ATOM 0 HB2 PHE A 176 5.961 -4.611 12.477 1.00 0.00 H new ATOM 0 HB3 PHE A 176 4.724 -5.395 11.515 1.00 0.00 H new ATOM 0 HD1 PHE A 176 8.279 -4.341 11.520 1.00 0.00 H new ATOM 0 HD2 PHE A 176 5.294 -6.696 9.599 1.00 0.00 H new ATOM 0 HE1 PHE A 176 10.018 -5.468 10.204 1.00 0.00 H new ATOM 0 HE2 PHE A 176 7.031 -7.825 8.280 1.00 0.00 H new ATOM 0 HZ PHE A 176 9.399 -7.216 8.583 1.00 0.00 H new ATOM 370 N LEU A 177 6.930 -2.109 9.763 1.00 0.00 N ATOM 371 CA LEU A 177 8.067 -1.192 9.689 1.00 0.00 C ATOM 372 C LEU A 177 7.812 0.076 10.506 1.00 0.00 C ATOM 373 O LEU A 177 8.695 0.546 11.222 1.00 0.00 O ATOM 374 CB LEU A 177 8.366 -0.816 8.235 1.00 0.00 C ATOM 375 CG LEU A 177 8.617 -1.996 7.297 1.00 0.00 C ATOM 376 CD1 LEU A 177 8.224 -1.635 5.872 1.00 0.00 C ATOM 377 CD2 LEU A 177 10.077 -2.421 7.357 1.00 0.00 C ATOM 0 H LEU A 177 6.615 -2.467 8.861 1.00 0.00 H new ATOM 0 HA LEU A 177 8.930 -1.708 10.110 1.00 0.00 H new ATOM 0 HB2 LEU A 177 7.529 -0.236 7.847 1.00 0.00 H new ATOM 0 HB3 LEU A 177 9.240 -0.166 8.217 1.00 0.00 H new ATOM 0 HG LEU A 177 8.001 -2.834 7.622 1.00 0.00 H new ATOM 0 HD11 LEU A 177 8.409 -2.486 5.217 1.00 0.00 H new ATOM 0 HD12 LEU A 177 7.166 -1.376 5.841 1.00 0.00 H new ATOM 0 HD13 LEU A 177 8.816 -0.783 5.536 1.00 0.00 H new ATOM 0 HD21 LEU A 177 10.239 -3.262 6.683 1.00 0.00 H new ATOM 0 HD22 LEU A 177 10.711 -1.587 7.056 1.00 0.00 H new ATOM 0 HD23 LEU A 177 10.328 -2.718 8.375 1.00 0.00 H new ATOM 389 N PRO A 178 6.597 0.652 10.408 1.00 0.00 N ATOM 390 CA PRO A 178 6.239 1.870 11.143 1.00 0.00 C ATOM 391 C PRO A 178 6.204 1.642 12.650 1.00 0.00 C ATOM 392 O PRO A 178 6.434 2.565 13.434 1.00 0.00 O ATOM 393 CB PRO A 178 4.835 2.216 10.623 1.00 0.00 C ATOM 394 CG PRO A 178 4.668 1.415 9.376 1.00 0.00 C ATOM 395 CD PRO A 178 5.479 0.172 9.582 1.00 0.00 C ATOM 0 HA PRO A 178 6.968 2.665 10.986 1.00 0.00 H new ATOM 0 HB2 PRO A 178 4.070 1.964 11.358 1.00 0.00 H new ATOM 0 HB3 PRO A 178 4.743 3.283 10.420 1.00 0.00 H new ATOM 0 HG2 PRO A 178 3.619 1.174 9.203 1.00 0.00 H new ATOM 0 HG3 PRO A 178 5.016 1.970 8.505 1.00 0.00 H new ATOM 0 HD2 PRO A 178 4.907 -0.606 10.087 1.00 0.00 H new ATOM 0 HD3 PRO A 178 5.824 -0.248 8.637 1.00 0.00 H new ATOM 403 N LEU A 179 5.913 0.409 13.051 1.00 0.00 N ATOM 404 CA LEU A 179 5.846 0.061 14.465 1.00 0.00 C ATOM 405 C LEU A 179 7.240 -0.116 15.064 1.00 0.00 C ATOM 406 O LEU A 179 7.391 -0.261 16.276 1.00 0.00 O ATOM 407 CB LEU A 179 5.025 -1.216 14.657 1.00 0.00 C ATOM 408 CG LEU A 179 3.509 -1.017 14.662 1.00 0.00 C ATOM 409 CD1 LEU A 179 3.063 -0.278 13.409 1.00 0.00 C ATOM 410 CD2 LEU A 179 2.798 -2.358 14.775 1.00 0.00 C ATOM 0 H LEU A 179 5.720 -0.366 12.416 1.00 0.00 H new ATOM 0 HA LEU A 179 5.358 0.884 14.988 1.00 0.00 H new ATOM 0 HB2 LEU A 179 5.281 -1.917 13.863 1.00 0.00 H new ATOM 0 HB3 LEU A 179 5.318 -1.680 15.599 1.00 0.00 H new ATOM 0 HG LEU A 179 3.243 -0.412 15.529 1.00 0.00 H new ATOM 0 HD11 LEU A 179 1.981 -0.146 13.430 1.00 0.00 H new ATOM 0 HD12 LEU A 179 3.547 0.698 13.370 1.00 0.00 H new ATOM 0 HD13 LEU A 179 3.341 -0.856 12.528 1.00 0.00 H new ATOM 0 HD21 LEU A 179 1.720 -2.199 14.777 1.00 0.00 H new ATOM 0 HD22 LEU A 179 3.070 -2.987 13.927 1.00 0.00 H new ATOM 0 HD23 LEU A 179 3.094 -2.850 15.702 1.00 0.00 H new ATOM 422 N ARG A 180 8.255 -0.095 14.207 1.00 0.00 N ATOM 423 CA ARG A 180 9.636 -0.243 14.646 1.00 0.00 C ATOM 424 C ARG A 180 10.557 0.519 13.705 1.00 0.00 C ATOM 425 O ARG A 180 11.411 -0.065 13.035 1.00 0.00 O ATOM 426 CB ARG A 180 10.035 -1.721 14.703 1.00 0.00 C ATOM 427 CG ARG A 180 9.393 -2.575 13.619 1.00 0.00 C ATOM 428 CD ARG A 180 8.085 -3.191 14.092 1.00 0.00 C ATOM 429 NE ARG A 180 8.210 -3.796 15.416 1.00 0.00 N ATOM 430 CZ ARG A 180 8.755 -4.992 15.636 1.00 0.00 C ATOM 431 NH1 ARG A 180 9.225 -5.711 14.624 1.00 0.00 N ATOM 432 NH2 ARG A 180 8.829 -5.470 16.871 1.00 0.00 N ATOM 0 H ARG A 180 8.145 0.024 13.200 1.00 0.00 H new ATOM 0 HA ARG A 180 9.730 0.169 15.651 1.00 0.00 H new ATOM 0 HB2 ARG A 180 11.119 -1.798 14.618 1.00 0.00 H new ATOM 0 HB3 ARG A 180 9.762 -2.124 15.678 1.00 0.00 H new ATOM 0 HG2 ARG A 180 9.209 -1.964 12.735 1.00 0.00 H new ATOM 0 HG3 ARG A 180 10.082 -3.366 13.322 1.00 0.00 H new ATOM 0 HD2 ARG A 180 7.311 -2.424 14.116 1.00 0.00 H new ATOM 0 HD3 ARG A 180 7.762 -3.948 13.377 1.00 0.00 H new ATOM 0 HE ARG A 180 7.860 -3.273 16.218 1.00 0.00 H new ATOM 0 HH11 ARG A 180 9.170 -5.349 13.672 1.00 0.00 H new ATOM 0 HH12 ARG A 180 9.641 -6.626 14.798 1.00 0.00 H new ATOM 0 HH21 ARG A 180 8.469 -4.922 17.652 1.00 0.00 H new ATOM 0 HH22 ARG A 180 9.246 -6.385 17.039 1.00 0.00 H new HETATM 446 N HSL A 181 10.345 1.883 13.668 1.00 0.00 N HETATM 447 CA HSL A 181 11.116 2.769 12.828 1.00 0.00 C HETATM 448 C HSL A 181 11.896 3.799 13.632 1.00 0.00 C HETATM 449 O HSL A 181 12.880 3.609 14.305 1.00 0.00 O HETATM 450 CB HSL A 181 10.264 3.620 11.900 1.00 0.00 C HETATM 451 CG HSL A 181 10.187 4.943 12.649 1.00 0.00 C HETATM 452 OD HSL A 181 11.315 5.000 13.484 1.00 0.00 O HETATM 0 HG3 HSL A 181 10.178 5.782 11.953 1.00 0.00 H new HETATM 0 HG2 HSL A 181 9.269 5.004 13.234 1.00 0.00 H new HETATM 0 HB3 HSL A 181 10.723 3.735 10.918 1.00 0.00 H new HETATM 0 HB2 HSL A 181 9.277 3.185 11.741 1.00 0.00 H new HETATM 0 HA HSL A 181 11.758 2.082 12.277 1.00 0.00 H new TER 459 HSL A 181