USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 299 hydrogens (0 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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=-0.087) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 HIS :FLIP no HD1:sc= -1.76 F(o=-2.6!,f=-1.8) USER MOD Single : A 23 GLN : amide:sc= -0.279 X(o=-0.28,f=-0.25) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -23.262 6.372 2.094 1.00 0.00 N ATOM 2 CA LYS A 1 -24.086 5.124 2.111 1.00 0.00 C ATOM 3 C LYS A 1 -23.179 3.892 1.966 1.00 0.00 C ATOM 4 O LYS A 1 -22.323 3.859 1.103 1.00 0.00 O ATOM 5 CB LYS A 1 -25.037 5.245 0.912 1.00 0.00 C ATOM 6 CG LYS A 1 -26.120 4.159 0.984 1.00 0.00 C ATOM 7 CD LYS A 1 -26.413 3.627 -0.422 1.00 0.00 C ATOM 8 CE LYS A 1 -25.406 2.527 -0.785 1.00 0.00 C ATOM 9 NZ LYS A 1 -25.541 2.331 -2.260 1.00 0.00 N ATOM 0 H1 LYS A 1 -23.884 7.200 2.193 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.585 6.352 2.883 1.00 0.00 H new ATOM 0 H3 LYS A 1 -22.744 6.434 1.194 1.00 0.00 H new ATOM 0 HA LYS A 1 -24.635 5.006 3.045 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -25.501 6.231 0.904 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -24.476 5.149 -0.018 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -25.790 3.345 1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -27.029 4.567 1.425 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -27.428 3.232 -0.467 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -26.355 4.439 -1.147 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -24.391 2.822 -0.520 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -25.621 1.605 -0.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -24.880 1.592 -2.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -26.515 2.043 -2.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -25.322 3.222 -2.750 1.00 0.00 H new ATOM 22 N LEU A 2 -23.376 2.896 2.807 1.00 0.00 N ATOM 23 CA LEU A 2 -22.556 1.634 2.772 1.00 0.00 C ATOM 24 C LEU A 2 -21.095 1.915 3.163 1.00 0.00 C ATOM 25 O LEU A 2 -20.288 2.335 2.353 1.00 0.00 O ATOM 26 CB LEU A 2 -22.661 1.076 1.342 1.00 0.00 C ATOM 27 CG LEU A 2 -22.783 -0.450 1.389 1.00 0.00 C ATOM 28 CD1 LEU A 2 -24.249 -0.849 1.581 1.00 0.00 C ATOM 29 CD2 LEU A 2 -22.266 -1.041 0.076 1.00 0.00 C ATOM 0 H LEU A 2 -24.090 2.907 3.535 1.00 0.00 H new ATOM 0 HA LEU A 2 -22.928 0.906 3.493 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -23.527 1.504 0.837 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -21.782 1.362 0.765 1.00 0.00 H new ATOM 0 HG LEU A 2 -22.194 -0.832 2.223 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -24.329 -1.936 1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -24.621 -0.430 2.516 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -24.842 -0.466 0.750 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -22.352 -2.127 0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -22.856 -0.654 -0.755 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -21.221 -0.763 -0.061 1.00 0.00 H new ATOM 41 N PHE A 3 -20.760 1.677 4.412 1.00 0.00 N ATOM 42 CA PHE A 3 -19.359 1.914 4.903 1.00 0.00 C ATOM 43 C PHE A 3 -18.359 0.986 4.189 1.00 0.00 C ATOM 44 O PHE A 3 -17.215 1.351 3.984 1.00 0.00 O ATOM 45 CB PHE A 3 -19.400 1.611 6.407 1.00 0.00 C ATOM 46 CG PHE A 3 -18.099 2.027 7.059 1.00 0.00 C ATOM 47 CD1 PHE A 3 -17.937 3.334 7.534 1.00 0.00 C ATOM 48 CD2 PHE A 3 -17.054 1.102 7.188 1.00 0.00 C ATOM 49 CE1 PHE A 3 -16.732 3.716 8.137 1.00 0.00 C ATOM 50 CE2 PHE A 3 -15.850 1.485 7.792 1.00 0.00 C ATOM 51 CZ PHE A 3 -15.690 2.792 8.265 1.00 0.00 C ATOM 0 H PHE A 3 -21.404 1.325 5.120 1.00 0.00 H new ATOM 0 HA PHE A 3 -19.030 2.933 4.701 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -20.233 2.141 6.870 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -19.571 0.546 6.567 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -18.741 4.048 7.435 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -17.177 0.094 6.822 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -16.607 4.724 8.503 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -15.045 0.772 7.893 1.00 0.00 H new ATOM 0 HZ PHE A 3 -14.761 3.088 8.729 1.00 0.00 H new ATOM 61 N LEU A 4 -18.779 -0.200 3.809 1.00 0.00 N ATOM 62 CA LEU A 4 -17.850 -1.144 3.105 1.00 0.00 C ATOM 63 C LEU A 4 -18.294 -1.383 1.657 1.00 0.00 C ATOM 64 O LEU A 4 -19.236 -0.773 1.183 1.00 0.00 O ATOM 65 CB LEU A 4 -17.788 -2.472 3.902 1.00 0.00 C ATOM 66 CG LEU A 4 -19.144 -3.009 4.417 1.00 0.00 C ATOM 67 CD1 LEU A 4 -19.596 -2.253 5.672 1.00 0.00 C ATOM 68 CD2 LEU A 4 -20.232 -2.933 3.334 1.00 0.00 C ATOM 0 H LEU A 4 -19.724 -0.554 3.956 1.00 0.00 H new ATOM 0 HA LEU A 4 -16.854 -0.704 3.060 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -17.333 -3.234 3.268 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -17.126 -2.331 4.756 1.00 0.00 H new ATOM 0 HG LEU A 4 -18.996 -4.058 4.675 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -20.552 -2.651 6.012 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -18.851 -2.375 6.458 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -19.707 -1.194 5.439 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -21.170 -3.319 3.733 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -20.368 -1.896 3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -19.931 -3.530 2.473 1.00 0.00 H new ATOM 80 N ALA A 5 -17.600 -2.273 0.972 1.00 0.00 N ATOM 81 CA ALA A 5 -17.896 -2.626 -0.461 1.00 0.00 C ATOM 82 C ALA A 5 -17.541 -1.464 -1.405 1.00 0.00 C ATOM 83 O ALA A 5 -18.030 -0.361 -1.253 1.00 0.00 O ATOM 84 CB ALA A 5 -19.390 -2.968 -0.544 1.00 0.00 C ATOM 0 H ALA A 5 -16.811 -2.787 1.365 1.00 0.00 H new ATOM 0 HA ALA A 5 -17.291 -3.476 -0.776 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -19.647 -3.231 -1.570 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -19.607 -3.811 0.111 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -19.979 -2.105 -0.232 1.00 0.00 H new ATOM 90 N ARG A 6 -16.682 -1.731 -2.373 1.00 0.00 N ATOM 91 CA ARG A 6 -16.216 -0.713 -3.388 1.00 0.00 C ATOM 92 C ARG A 6 -15.280 0.363 -2.798 1.00 0.00 C ATOM 93 O ARG A 6 -14.594 1.034 -3.548 1.00 0.00 O ATOM 94 CB ARG A 6 -17.462 -0.077 -4.025 1.00 0.00 C ATOM 95 CG ARG A 6 -18.001 -0.989 -5.133 1.00 0.00 C ATOM 96 CD ARG A 6 -18.865 -0.172 -6.101 1.00 0.00 C ATOM 97 NE ARG A 6 -17.942 0.277 -7.187 1.00 0.00 N ATOM 98 CZ ARG A 6 -18.423 0.619 -8.352 1.00 0.00 C ATOM 99 NH1 ARG A 6 -18.657 -0.299 -9.254 1.00 0.00 N ATOM 100 NH2 ARG A 6 -18.668 1.880 -8.608 1.00 0.00 N ATOM 0 H ARG A 6 -16.268 -2.654 -2.506 1.00 0.00 H new ATOM 0 HA ARG A 6 -15.615 -1.226 -4.138 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -18.229 0.082 -3.267 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -17.213 0.901 -4.436 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -17.174 -1.452 -5.671 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -18.590 -1.797 -4.698 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -19.679 -0.775 -6.503 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -19.319 0.680 -5.596 1.00 0.00 H new ATOM 0 HE ARG A 6 -16.937 0.316 -7.018 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -18.464 -1.279 -9.047 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -19.033 -0.035 -10.165 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -18.483 2.590 -7.899 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -19.044 2.152 -9.516 1.00 0.00 H new ATOM 114 N LEU A 7 -15.232 0.537 -1.495 1.00 0.00 N ATOM 115 CA LEU A 7 -14.329 1.565 -0.885 1.00 0.00 C ATOM 116 C LEU A 7 -13.119 0.882 -0.220 1.00 0.00 C ATOM 117 O LEU A 7 -12.078 1.493 -0.059 1.00 0.00 O ATOM 118 CB LEU A 7 -15.185 2.294 0.159 1.00 0.00 C ATOM 119 CG LEU A 7 -14.796 3.777 0.209 1.00 0.00 C ATOM 120 CD1 LEU A 7 -16.051 4.647 0.100 1.00 0.00 C ATOM 121 CD2 LEU A 7 -14.088 4.079 1.535 1.00 0.00 C ATOM 0 H LEU A 7 -15.786 0.005 -0.824 1.00 0.00 H new ATOM 0 HA LEU A 7 -13.933 2.256 -1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -16.241 2.194 -0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -15.044 1.839 1.139 1.00 0.00 H new ATOM 0 HG LEU A 7 -14.127 3.997 -0.623 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -15.769 5.699 0.136 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.557 4.439 -0.843 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -16.722 4.423 0.929 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -13.812 5.133 1.569 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.757 3.852 2.365 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -13.190 3.467 1.616 1.00 0.00 H new ATOM 133 N ILE A 8 -13.247 -0.374 0.161 1.00 0.00 N ATOM 134 CA ILE A 8 -12.112 -1.105 0.815 1.00 0.00 C ATOM 135 C ILE A 8 -11.064 -1.483 -0.241 1.00 0.00 C ATOM 136 O ILE A 8 -9.889 -1.233 -0.054 1.00 0.00 O ATOM 137 CB ILE A 8 -12.733 -2.356 1.467 1.00 0.00 C ATOM 138 CG1 ILE A 8 -13.631 -1.930 2.637 1.00 0.00 C ATOM 139 CG2 ILE A 8 -11.629 -3.285 1.990 1.00 0.00 C ATOM 140 CD1 ILE A 8 -14.374 -3.144 3.205 1.00 0.00 C ATOM 0 H ILE A 8 -14.097 -0.925 0.044 1.00 0.00 H new ATOM 0 HA ILE A 8 -11.603 -0.496 1.563 1.00 0.00 H new ATOM 0 HB ILE A 8 -13.323 -2.887 0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -13.028 -1.466 3.417 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -14.348 -1.181 2.301 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -12.081 -4.165 2.448 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -10.991 -3.594 1.162 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -11.030 -2.757 2.732 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -15.007 -2.828 4.034 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -14.992 -3.590 2.426 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -13.652 -3.879 3.560 1.00 0.00 H new ATOM 152 N TRP A 9 -11.484 -2.075 -1.339 1.00 0.00 N ATOM 153 CA TRP A 9 -10.522 -2.474 -2.421 1.00 0.00 C ATOM 154 C TRP A 9 -9.769 -1.242 -2.947 1.00 0.00 C ATOM 155 O TRP A 9 -8.575 -1.305 -3.175 1.00 0.00 O ATOM 156 CB TRP A 9 -11.375 -3.105 -3.529 1.00 0.00 C ATOM 157 CG TRP A 9 -10.486 -3.760 -4.542 1.00 0.00 C ATOM 158 CD1 TRP A 9 -10.016 -3.162 -5.662 1.00 0.00 C ATOM 159 CD2 TRP A 9 -9.955 -5.118 -4.550 1.00 0.00 C ATOM 160 NE1 TRP A 9 -9.231 -4.065 -6.355 1.00 0.00 N ATOM 161 CE2 TRP A 9 -9.162 -5.284 -5.712 1.00 0.00 C ATOM 162 CE3 TRP A 9 -10.080 -6.211 -3.674 1.00 0.00 C ATOM 163 CZ2 TRP A 9 -8.517 -6.489 -5.992 1.00 0.00 C ATOM 164 CZ3 TRP A 9 -9.433 -7.425 -3.953 1.00 0.00 C ATOM 165 CH2 TRP A 9 -8.654 -7.564 -5.109 1.00 0.00 C ATOM 0 H TRP A 9 -12.460 -2.300 -1.532 1.00 0.00 H new ATOM 0 HA TRP A 9 -9.770 -3.173 -2.055 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -12.058 -3.839 -3.102 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -11.988 -2.342 -4.009 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.221 -2.146 -5.965 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -8.760 -3.855 -7.235 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -10.678 -6.116 -2.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.917 -6.590 -6.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -9.536 -8.257 -3.272 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -8.160 -8.501 -5.318 1.00 0.00 H new ATOM 176 N TRP A 10 -10.453 -0.131 -3.133 1.00 0.00 N ATOM 177 CA TRP A 10 -9.782 1.113 -3.637 1.00 0.00 C ATOM 178 C TRP A 10 -8.655 1.526 -2.675 1.00 0.00 C ATOM 179 O TRP A 10 -7.583 1.912 -3.101 1.00 0.00 O ATOM 180 CB TRP A 10 -10.884 2.182 -3.691 1.00 0.00 C ATOM 181 CG TRP A 10 -10.352 3.447 -4.294 1.00 0.00 C ATOM 182 CD1 TRP A 10 -10.508 4.682 -3.763 1.00 0.00 C ATOM 183 CD2 TRP A 10 -9.586 3.625 -5.524 1.00 0.00 C ATOM 184 NE1 TRP A 10 -9.890 5.605 -4.585 1.00 0.00 N ATOM 185 CE2 TRP A 10 -9.306 5.005 -5.683 1.00 0.00 C ATOM 186 CE3 TRP A 10 -9.111 2.737 -6.504 1.00 0.00 C ATOM 187 CZ2 TRP A 10 -8.581 5.482 -6.776 1.00 0.00 C ATOM 188 CZ3 TRP A 10 -8.383 3.213 -7.604 1.00 0.00 C ATOM 189 CH2 TRP A 10 -8.118 4.582 -7.741 1.00 0.00 C ATOM 0 H TRP A 10 -11.453 -0.035 -2.956 1.00 0.00 H new ATOM 0 HA TRP A 10 -9.325 0.970 -4.616 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.726 1.817 -4.279 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.258 2.379 -2.687 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -11.031 4.909 -2.846 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.868 6.608 -4.403 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.308 1.679 -6.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -8.379 6.538 -6.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.024 2.520 -8.350 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -7.557 4.942 -8.591 1.00 0.00 H new ATOM 200 N LEU A 11 -8.898 1.436 -1.387 1.00 0.00 N ATOM 201 CA LEU A 11 -7.855 1.808 -0.379 1.00 0.00 C ATOM 202 C LEU A 11 -6.810 0.686 -0.280 1.00 0.00 C ATOM 203 O LEU A 11 -5.627 0.948 -0.170 1.00 0.00 O ATOM 204 CB LEU A 11 -8.609 1.972 0.952 1.00 0.00 C ATOM 205 CG LEU A 11 -8.945 3.447 1.224 1.00 0.00 C ATOM 206 CD1 LEU A 11 -7.660 4.253 1.438 1.00 0.00 C ATOM 207 CD2 LEU A 11 -9.726 4.041 0.045 1.00 0.00 C ATOM 0 H LEU A 11 -9.782 1.118 -0.989 1.00 0.00 H new ATOM 0 HA LEU A 11 -7.324 2.722 -0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.528 1.386 0.927 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.002 1.578 1.767 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.557 3.499 2.124 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -7.912 5.296 1.630 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.115 3.849 2.291 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.037 4.188 0.546 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -9.957 5.086 0.251 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.123 3.975 -0.861 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.653 3.485 -0.094 1.00 0.00 H new ATOM 219 N GLN A 12 -7.245 -0.556 -0.320 1.00 0.00 N ATOM 220 CA GLN A 12 -6.302 -1.718 -0.230 1.00 0.00 C ATOM 221 C GLN A 12 -5.342 -1.747 -1.429 1.00 0.00 C ATOM 222 O GLN A 12 -4.169 -2.026 -1.269 1.00 0.00 O ATOM 223 CB GLN A 12 -7.182 -2.973 -0.219 1.00 0.00 C ATOM 224 CG GLN A 12 -6.538 -4.050 0.659 1.00 0.00 C ATOM 225 CD GLN A 12 -7.123 -3.975 2.073 1.00 0.00 C ATOM 226 OE1 GLN A 12 -6.517 -3.412 2.961 1.00 0.00 O ATOM 227 NE2 GLN A 12 -8.283 -4.520 2.322 1.00 0.00 N ATOM 0 H GLN A 12 -8.227 -0.814 -0.413 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.682 -1.651 0.664 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -8.175 -2.729 0.158 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.310 -3.347 -1.235 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.717 -5.037 0.232 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.458 -3.908 0.693 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -8.794 -4.994 1.577 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -8.678 -4.472 3.261 1.00 0.00 H new ATOM 236 N TYR A 13 -5.822 -1.462 -2.621 1.00 0.00 N ATOM 237 CA TYR A 13 -4.926 -1.472 -3.824 1.00 0.00 C ATOM 238 C TYR A 13 -3.794 -0.444 -3.652 1.00 0.00 C ATOM 239 O TYR A 13 -2.672 -0.679 -4.062 1.00 0.00 O ATOM 240 CB TYR A 13 -5.817 -1.100 -5.016 1.00 0.00 C ATOM 241 CG TYR A 13 -5.256 -1.714 -6.277 1.00 0.00 C ATOM 242 CD1 TYR A 13 -4.289 -1.026 -7.019 1.00 0.00 C ATOM 243 CD2 TYR A 13 -5.704 -2.971 -6.700 1.00 0.00 C ATOM 244 CE1 TYR A 13 -3.769 -1.596 -8.187 1.00 0.00 C ATOM 245 CE2 TYR A 13 -5.185 -3.541 -7.867 1.00 0.00 C ATOM 246 CZ TYR A 13 -4.218 -2.854 -8.611 1.00 0.00 C ATOM 247 OH TYR A 13 -3.705 -3.416 -9.762 1.00 0.00 O ATOM 0 H TYR A 13 -6.795 -1.223 -2.811 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.457 -2.445 -3.969 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.834 -1.454 -4.848 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.870 -0.016 -5.119 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.944 -0.056 -6.691 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.450 -3.500 -6.126 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.023 -1.067 -8.761 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.530 -4.511 -8.194 1.00 0.00 H new ATOM 0 HH TYR A 13 -4.122 -4.290 -9.913 1.00 0.00 H new ATOM 257 N PHE A 14 -4.086 0.684 -3.044 1.00 0.00 N ATOM 258 CA PHE A 14 -3.036 1.729 -2.832 1.00 0.00 C ATOM 259 C PHE A 14 -2.212 1.418 -1.573 1.00 0.00 C ATOM 260 O PHE A 14 -1.010 1.602 -1.567 1.00 0.00 O ATOM 261 CB PHE A 14 -3.794 3.054 -2.673 1.00 0.00 C ATOM 262 CG PHE A 14 -2.962 4.188 -3.228 1.00 0.00 C ATOM 263 CD1 PHE A 14 -1.857 4.668 -2.512 1.00 0.00 C ATOM 264 CD2 PHE A 14 -3.297 4.762 -4.461 1.00 0.00 C ATOM 265 CE1 PHE A 14 -1.089 5.717 -3.028 1.00 0.00 C ATOM 266 CE2 PHE A 14 -2.529 5.812 -4.977 1.00 0.00 C ATOM 267 CZ PHE A 14 -1.425 6.290 -4.260 1.00 0.00 C ATOM 0 H PHE A 14 -5.010 0.924 -2.685 1.00 0.00 H new ATOM 0 HA PHE A 14 -2.334 1.769 -3.665 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -4.749 3.002 -3.195 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -4.015 3.234 -1.621 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -1.598 4.227 -1.561 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -4.149 4.394 -5.014 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -0.237 6.085 -2.476 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -2.788 6.254 -5.928 1.00 0.00 H new ATOM 0 HZ PHE A 14 -0.833 7.101 -4.658 1.00 0.00 H new ATOM 277 N ILE A 15 -2.845 0.954 -0.511 1.00 0.00 N ATOM 278 CA ILE A 15 -2.091 0.638 0.748 1.00 0.00 C ATOM 279 C ILE A 15 -1.043 -0.466 0.517 1.00 0.00 C ATOM 280 O ILE A 15 0.044 -0.383 1.053 1.00 0.00 O ATOM 281 CB ILE A 15 -3.148 0.255 1.811 1.00 0.00 C ATOM 282 CG1 ILE A 15 -2.612 0.601 3.206 1.00 0.00 C ATOM 283 CG2 ILE A 15 -3.487 -1.240 1.773 1.00 0.00 C ATOM 284 CD1 ILE A 15 -2.701 2.112 3.443 1.00 0.00 C ATOM 0 H ILE A 15 -3.849 0.782 -0.466 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.516 1.498 1.092 1.00 0.00 H new ATOM 0 HB ILE A 15 -4.056 0.816 1.590 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.186 0.071 3.966 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.578 0.270 3.299 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -4.233 -1.463 2.536 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -3.884 -1.498 0.791 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.586 -1.822 1.965 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.318 2.348 4.436 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -2.108 2.634 2.692 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -3.741 2.431 3.370 1.00 0.00 H new ATOM 296 N THR A 16 -1.346 -1.482 -0.266 1.00 0.00 N ATOM 297 CA THR A 16 -0.340 -2.571 -0.515 1.00 0.00 C ATOM 298 C THR A 16 0.872 -2.006 -1.280 1.00 0.00 C ATOM 299 O THR A 16 1.999 -2.394 -1.029 1.00 0.00 O ATOM 300 CB THR A 16 -1.074 -3.677 -1.303 1.00 0.00 C ATOM 301 OG1 THR A 16 -0.255 -4.837 -1.381 1.00 0.00 O ATOM 302 CG2 THR A 16 -1.418 -3.218 -2.723 1.00 0.00 C ATOM 0 H THR A 16 -2.241 -1.603 -0.740 1.00 0.00 H new ATOM 0 HA THR A 16 0.055 -2.984 0.413 1.00 0.00 H new ATOM 0 HB THR A 16 -2.000 -3.902 -0.775 1.00 0.00 H new ATOM 0 HG1 THR A 16 -0.725 -5.537 -1.881 1.00 0.00 H new ATOM 0 HG21 THR A 16 -1.934 -4.021 -3.250 1.00 0.00 H new ATOM 0 HG22 THR A 16 -2.064 -2.341 -2.676 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.501 -2.965 -3.256 1.00 0.00 H new ATOM 310 N ARG A 17 0.647 -1.083 -2.196 1.00 0.00 N ATOM 311 CA ARG A 17 1.785 -0.482 -2.965 1.00 0.00 C ATOM 312 C ARG A 17 2.643 0.370 -2.018 1.00 0.00 C ATOM 313 O ARG A 17 3.856 0.357 -2.102 1.00 0.00 O ATOM 314 CB ARG A 17 1.154 0.397 -4.055 1.00 0.00 C ATOM 315 CG ARG A 17 1.779 0.073 -5.417 1.00 0.00 C ATOM 316 CD ARG A 17 3.235 0.564 -5.463 1.00 0.00 C ATOM 317 NE ARG A 17 3.164 2.048 -5.631 1.00 0.00 N ATOM 318 CZ ARG A 17 4.268 2.742 -5.730 1.00 0.00 C ATOM 319 NH1 ARG A 17 4.869 2.844 -6.888 1.00 0.00 N ATOM 320 NH2 ARG A 17 4.772 3.329 -4.674 1.00 0.00 N ATOM 0 H ARG A 17 -0.276 -0.723 -2.441 1.00 0.00 H new ATOM 0 HA ARG A 17 2.427 -1.245 -3.406 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.077 0.230 -4.091 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.305 1.450 -3.817 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.744 -1.002 -5.595 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.203 0.546 -6.212 1.00 0.00 H new ATOM 0 HD2 ARG A 17 3.765 0.300 -4.548 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.776 0.103 -6.289 1.00 0.00 H new ATOM 0 HE ARG A 17 2.259 2.517 -5.668 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.476 2.383 -7.709 1.00 0.00 H new ATOM 0 HH12 ARG A 17 5.730 3.384 -6.970 1.00 0.00 H new ATOM 0 HH21 ARG A 17 4.304 3.246 -3.772 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.633 3.870 -4.753 1.00 0.00 H new ATOM 334 N ALA A 18 2.014 1.099 -1.118 1.00 0.00 N ATOM 335 CA ALA A 18 2.768 1.957 -0.146 1.00 0.00 C ATOM 336 C ALA A 18 3.600 1.097 0.822 1.00 0.00 C ATOM 337 O ALA A 18 4.594 1.558 1.347 1.00 0.00 O ATOM 338 CB ALA A 18 1.701 2.750 0.616 1.00 0.00 C ATOM 0 H ALA A 18 1.000 1.134 -1.017 1.00 0.00 H new ATOM 0 HA ALA A 18 3.472 2.613 -0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 18 2.183 3.400 1.346 1.00 0.00 H new ATOM 0 HB2 ALA A 18 1.127 3.355 -0.086 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.033 2.059 1.131 1.00 0.00 H new ATOM 344 N GLU A 19 3.213 -0.137 1.062 1.00 0.00 N ATOM 345 CA GLU A 19 3.994 -1.014 1.992 1.00 0.00 C ATOM 346 C GLU A 19 5.141 -1.695 1.224 1.00 0.00 C ATOM 347 O GLU A 19 6.244 -1.815 1.724 1.00 0.00 O ATOM 348 CB GLU A 19 2.990 -2.052 2.514 1.00 0.00 C ATOM 349 CG GLU A 19 3.529 -2.703 3.796 1.00 0.00 C ATOM 350 CD GLU A 19 3.689 -4.215 3.597 1.00 0.00 C ATOM 351 OE1 GLU A 19 4.545 -4.605 2.817 1.00 0.00 O ATOM 352 OE2 GLU A 19 2.958 -4.959 4.230 1.00 0.00 O ATOM 0 H GLU A 19 2.387 -0.574 0.652 1.00 0.00 H new ATOM 0 HA GLU A 19 4.446 -0.454 2.811 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.031 -1.574 2.714 1.00 0.00 H new ATOM 0 HB3 GLU A 19 2.814 -2.814 1.755 1.00 0.00 H new ATOM 0 HG2 GLU A 19 4.489 -2.260 4.061 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.849 -2.508 4.625 1.00 0.00 H new ATOM 359 N ALA A 20 4.874 -2.139 0.013 1.00 0.00 N ATOM 360 CA ALA A 20 5.921 -2.824 -0.819 1.00 0.00 C ATOM 361 C ALA A 20 7.120 -1.903 -1.107 1.00 0.00 C ATOM 362 O ALA A 20 8.255 -2.303 -0.925 1.00 0.00 O ATOM 363 CB ALA A 20 5.214 -3.213 -2.122 1.00 0.00 C ATOM 0 H ALA A 20 3.963 -2.054 -0.439 1.00 0.00 H new ATOM 0 HA ALA A 20 6.330 -3.689 -0.297 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.919 -3.719 -2.781 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.382 -3.881 -1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.838 -2.316 -2.614 1.00 0.00 H new ATOM 369 N HIS A 21 6.884 -0.685 -1.550 1.00 0.00 N ATOM 370 CA HIS A 21 8.024 0.249 -1.845 1.00 0.00 C ATOM 371 C HIS A 21 8.578 0.912 -0.563 1.00 0.00 C ATOM 372 O HIS A 21 9.467 1.740 -0.638 1.00 0.00 O ATOM 373 CB HIS A 21 7.473 1.271 -2.863 1.00 0.00 C ATOM 374 CG HIS A 21 6.824 2.459 -2.197 1.00 0.00 C ATOM 375 ND1 HIS A 21 5.842 2.555 -1.247 1.00 0.00 N flip ATOM 376 CD2 HIS A 21 7.177 3.766 -2.505 1.00 0.00 C flip ATOM 377 CE1 HIS A 21 5.584 3.893 -0.966 1.00 0.00 C flip ATOM 378 NE2 HIS A 21 6.416 4.580 -1.753 1.00 0.00 N flip ATOM 0 H HIS A 21 5.955 -0.299 -1.719 1.00 0.00 H new ATOM 0 HA HIS A 21 8.881 -0.282 -2.260 1.00 0.00 H new ATOM 0 HB2 HIS A 21 8.286 1.616 -3.502 1.00 0.00 H new ATOM 0 HB3 HIS A 21 6.746 0.779 -3.509 1.00 0.00 H new ATOM 0 HD2 HIS A 21 7.927 4.073 -3.219 1.00 0.00 H new ATOM 0 HE1 HIS A 21 4.866 4.290 -0.263 1.00 0.00 H new ATOM 0 HE2 HIS A 21 6.468 5.598 -1.780 1.00 0.00 H new ATOM 386 N LEU A 22 8.075 0.555 0.602 1.00 0.00 N ATOM 387 CA LEU A 22 8.579 1.159 1.876 1.00 0.00 C ATOM 388 C LEU A 22 9.770 0.354 2.421 1.00 0.00 C ATOM 389 O LEU A 22 10.629 0.903 3.086 1.00 0.00 O ATOM 390 CB LEU A 22 7.398 1.102 2.852 1.00 0.00 C ATOM 391 CG LEU A 22 7.731 1.862 4.141 1.00 0.00 C ATOM 392 CD1 LEU A 22 7.751 3.369 3.869 1.00 0.00 C ATOM 393 CD2 LEU A 22 6.665 1.552 5.196 1.00 0.00 C ATOM 0 H LEU A 22 7.332 -0.134 0.721 1.00 0.00 H new ATOM 0 HA LEU A 22 8.931 2.180 1.728 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.512 1.534 2.386 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.161 0.064 3.085 1.00 0.00 H new ATOM 0 HG LEU A 22 8.712 1.551 4.500 1.00 0.00 H new ATOM 0 HD11 LEU A 22 7.988 3.902 4.790 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.506 3.593 3.115 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.773 3.687 3.508 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.896 2.090 6.116 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.688 1.865 4.829 1.00 0.00 H new ATOM 0 HD23 LEU A 22 6.652 0.481 5.396 1.00 0.00 H new ATOM 405 N GLN A 23 9.834 -0.934 2.154 1.00 0.00 N ATOM 406 CA GLN A 23 10.978 -1.760 2.669 1.00 0.00 C ATOM 407 C GLN A 23 12.225 -1.632 1.763 1.00 0.00 C ATOM 408 O GLN A 23 12.871 -2.614 1.445 1.00 0.00 O ATOM 409 CB GLN A 23 10.442 -3.202 2.736 1.00 0.00 C ATOM 410 CG GLN A 23 10.273 -3.806 1.332 1.00 0.00 C ATOM 411 CD GLN A 23 9.179 -4.879 1.355 1.00 0.00 C ATOM 412 OE1 GLN A 23 9.102 -5.673 2.271 1.00 0.00 O ATOM 413 NE2 GLN A 23 8.320 -4.939 0.372 1.00 0.00 N ATOM 0 H GLN A 23 9.145 -1.447 1.603 1.00 0.00 H new ATOM 0 HA GLN A 23 11.314 -1.423 3.650 1.00 0.00 H new ATOM 0 HB2 GLN A 23 11.126 -3.819 3.319 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.484 -3.211 3.255 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.013 -3.024 0.619 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.215 -4.241 0.998 1.00 0.00 H new ATOM 0 HE21 GLN A 23 8.381 -4.274 -0.399 1.00 0.00 H new ATOM 0 HE22 GLN A 23 7.589 -5.650 0.376 1.00 0.00 H new ATOM 422 N VAL A 24 12.572 -0.430 1.356 1.00 0.00 N ATOM 423 CA VAL A 24 13.774 -0.228 0.481 1.00 0.00 C ATOM 424 C VAL A 24 14.793 0.727 1.134 1.00 0.00 C ATOM 425 O VAL A 24 15.982 0.606 0.910 1.00 0.00 O ATOM 426 CB VAL A 24 13.235 0.326 -0.850 1.00 0.00 C ATOM 427 CG1 VAL A 24 12.789 1.787 -0.709 1.00 0.00 C ATOM 428 CG2 VAL A 24 14.330 0.234 -1.917 1.00 0.00 C ATOM 0 H VAL A 24 12.070 0.425 1.595 1.00 0.00 H new ATOM 0 HA VAL A 24 14.316 -1.161 0.324 1.00 0.00 H new ATOM 0 HB VAL A 24 12.369 -0.269 -1.141 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.414 2.147 -1.667 1.00 0.00 H new ATOM 0 HG12 VAL A 24 11.999 1.856 0.039 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.637 2.398 -0.399 1.00 0.00 H new ATOM 0 HG21 VAL A 24 13.952 0.626 -2.861 1.00 0.00 H new ATOM 0 HG22 VAL A 24 15.195 0.818 -1.602 1.00 0.00 H new ATOM 0 HG23 VAL A 24 14.624 -0.807 -2.048 1.00 0.00 H new ATOM 438 N TRP A 25 14.334 1.660 1.930 1.00 0.00 N ATOM 439 CA TRP A 25 15.258 2.630 2.604 1.00 0.00 C ATOM 440 C TRP A 25 15.995 1.958 3.776 1.00 0.00 C ATOM 441 O TRP A 25 17.165 2.212 3.992 1.00 0.00 O ATOM 442 CB TRP A 25 14.352 3.767 3.100 1.00 0.00 C ATOM 443 CG TRP A 25 15.168 4.814 3.796 1.00 0.00 C ATOM 444 CD1 TRP A 25 15.731 5.888 3.199 1.00 0.00 C ATOM 445 CD2 TRP A 25 15.518 4.900 5.209 1.00 0.00 C ATOM 446 NE1 TRP A 25 16.406 6.628 4.154 1.00 0.00 N ATOM 447 CE2 TRP A 25 16.303 6.060 5.408 1.00 0.00 C ATOM 448 CE3 TRP A 25 15.233 4.093 6.323 1.00 0.00 C ATOM 449 CZ2 TRP A 25 16.789 6.406 6.671 1.00 0.00 C ATOM 450 CZ3 TRP A 25 15.718 4.437 7.593 1.00 0.00 C ATOM 451 CH2 TRP A 25 16.494 5.589 7.768 1.00 0.00 C ATOM 0 H TRP A 25 13.346 1.794 2.146 1.00 0.00 H new ATOM 0 HA TRP A 25 16.031 2.995 1.928 1.00 0.00 H new ATOM 0 HB2 TRP A 25 13.819 4.211 2.259 1.00 0.00 H new ATOM 0 HB3 TRP A 25 13.599 3.371 3.781 1.00 0.00 H new ATOM 0 HD1 TRP A 25 15.665 6.129 2.148 1.00 0.00 H new ATOM 0 HE1 TRP A 25 16.917 7.488 3.956 1.00 0.00 H new ATOM 0 HE3 TRP A 25 14.636 3.201 6.200 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 17.387 7.296 6.800 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 15.491 3.809 8.442 1.00 0.00 H new ATOM 0 HH2 TRP A 25 16.865 5.847 8.749 1.00 0.00 H new ATOM 462 N ILE A 26 15.322 1.115 4.530 1.00 0.00 N ATOM 463 CA ILE A 26 15.982 0.431 5.694 1.00 0.00 C ATOM 464 C ILE A 26 17.050 -0.577 5.217 1.00 0.00 C ATOM 465 O ILE A 26 16.778 -1.398 4.361 1.00 0.00 O ATOM 466 CB ILE A 26 14.870 -0.277 6.498 1.00 0.00 C ATOM 467 CG1 ILE A 26 14.136 -1.321 5.637 1.00 0.00 C ATOM 468 CG2 ILE A 26 13.858 0.749 7.015 1.00 0.00 C ATOM 469 CD1 ILE A 26 14.468 -2.731 6.137 1.00 0.00 C ATOM 0 H ILE A 26 14.342 0.871 4.389 1.00 0.00 H new ATOM 0 HA ILE A 26 16.501 1.159 6.318 1.00 0.00 H new ATOM 0 HB ILE A 26 15.342 -0.787 7.338 1.00 0.00 H new ATOM 0 HG12 ILE A 26 13.060 -1.153 5.683 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.430 -1.217 4.593 1.00 0.00 H new ATOM 0 HG21 ILE A 26 13.079 0.238 7.580 1.00 0.00 H new ATOM 0 HG22 ILE A 26 14.364 1.466 7.661 1.00 0.00 H new ATOM 0 HG23 ILE A 26 13.409 1.274 6.172 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.946 -3.466 5.525 1.00 0.00 H new ATOM 0 HD12 ILE A 26 15.543 -2.898 6.068 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.151 -2.833 7.175 1.00 0.00 H new ATOM 481 N PRO A 27 18.234 -0.480 5.789 1.00 0.00 N ATOM 482 CA PRO A 27 19.357 -1.397 5.418 1.00 0.00 C ATOM 483 C PRO A 27 19.158 -2.881 5.828 1.00 0.00 C ATOM 484 O PRO A 27 19.603 -3.739 5.086 1.00 0.00 O ATOM 485 CB PRO A 27 20.570 -0.772 6.103 1.00 0.00 C ATOM 486 CG PRO A 27 20.021 0.021 7.240 1.00 0.00 C ATOM 487 CD PRO A 27 18.652 0.486 6.824 1.00 0.00 C ATOM 0 HA PRO A 27 19.452 -1.472 4.335 1.00 0.00 H new ATOM 0 HB2 PRO A 27 21.260 -1.539 6.456 1.00 0.00 H new ATOM 0 HB3 PRO A 27 21.126 -0.137 5.414 1.00 0.00 H new ATOM 0 HG2 PRO A 27 19.965 -0.586 8.144 1.00 0.00 H new ATOM 0 HG3 PRO A 27 20.666 0.870 7.466 1.00 0.00 H new ATOM 0 HD2 PRO A 27 17.961 0.489 7.667 1.00 0.00 H new ATOM 0 HD3 PRO A 27 18.680 1.502 6.431 1.00 0.00 H new ATOM 495 N PRO A 28 18.528 -3.178 6.960 1.00 0.00 N ATOM 496 CA PRO A 28 18.335 -4.606 7.368 1.00 0.00 C ATOM 497 C PRO A 28 17.336 -5.332 6.444 1.00 0.00 C ATOM 498 O PRO A 28 16.170 -5.484 6.768 1.00 0.00 O ATOM 499 CB PRO A 28 17.808 -4.512 8.800 1.00 0.00 C ATOM 500 CG PRO A 28 17.170 -3.168 8.883 1.00 0.00 C ATOM 501 CD PRO A 28 17.944 -2.270 7.962 1.00 0.00 C ATOM 0 HA PRO A 28 19.255 -5.186 7.299 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.090 -5.305 9.010 1.00 0.00 H new ATOM 0 HB3 PRO A 28 18.615 -4.612 9.526 1.00 0.00 H new ATOM 0 HG2 PRO A 28 16.122 -3.217 8.587 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.195 -2.789 9.905 1.00 0.00 H new ATOM 0 HD2 PRO A 28 17.296 -1.528 7.495 1.00 0.00 H new ATOM 0 HD3 PRO A 28 18.718 -1.723 8.500 1.00 0.00 H new ATOM 509 N LEU A 29 17.799 -5.780 5.299 1.00 0.00 N ATOM 510 CA LEU A 29 16.918 -6.509 4.324 1.00 0.00 C ATOM 511 C LEU A 29 17.774 -7.209 3.252 1.00 0.00 C ATOM 512 O LEU A 29 17.408 -7.269 2.090 1.00 0.00 O ATOM 513 CB LEU A 29 16.006 -5.443 3.699 1.00 0.00 C ATOM 514 CG LEU A 29 14.562 -5.959 3.667 1.00 0.00 C ATOM 515 CD1 LEU A 29 13.592 -4.778 3.651 1.00 0.00 C ATOM 516 CD2 LEU A 29 14.341 -6.809 2.411 1.00 0.00 C ATOM 0 H LEU A 29 18.766 -5.670 4.993 1.00 0.00 H new ATOM 0 HA LEU A 29 16.330 -7.287 4.811 1.00 0.00 H new ATOM 0 HB2 LEU A 29 16.061 -4.519 4.275 1.00 0.00 H new ATOM 0 HB3 LEU A 29 16.342 -5.209 2.689 1.00 0.00 H new ATOM 0 HG LEU A 29 14.384 -6.567 4.554 1.00 0.00 H new ATOM 0 HD11 LEU A 29 12.567 -5.149 3.628 1.00 0.00 H new ATOM 0 HD12 LEU A 29 13.739 -4.174 4.546 1.00 0.00 H new ATOM 0 HD13 LEU A 29 13.777 -4.168 2.767 1.00 0.00 H new ATOM 0 HD21 LEU A 29 13.314 -7.173 2.394 1.00 0.00 H new ATOM 0 HD22 LEU A 29 14.526 -6.203 1.524 1.00 0.00 H new ATOM 0 HD23 LEU A 29 15.026 -7.657 2.420 1.00 0.00 H new ATOM 528 N ASN A 30 18.912 -7.741 3.637 1.00 0.00 N ATOM 529 CA ASN A 30 19.809 -8.443 2.665 1.00 0.00 C ATOM 530 C ASN A 30 19.644 -9.967 2.782 1.00 0.00 C ATOM 531 O ASN A 30 19.767 -10.679 1.802 1.00 0.00 O ATOM 532 CB ASN A 30 21.228 -8.013 3.053 1.00 0.00 C ATOM 533 CG ASN A 30 22.198 -8.306 1.904 1.00 0.00 C ATOM 534 OD1 ASN A 30 22.018 -7.827 0.802 1.00 0.00 O ATOM 535 ND2 ASN A 30 23.230 -9.079 2.110 1.00 0.00 N ATOM 0 H ASN A 30 19.260 -7.717 4.595 1.00 0.00 H new ATOM 0 HA ASN A 30 19.577 -8.187 1.631 1.00 0.00 H new ATOM 0 HB2 ASN A 30 21.242 -6.949 3.289 1.00 0.00 H new ATOM 0 HB3 ASN A 30 21.545 -8.543 3.951 1.00 0.00 H new ATOM 0 HD21 ASN A 30 23.879 -9.277 1.348 1.00 0.00 H new ATOM 0 HD22 ASN A 30 23.387 -9.485 3.033 1.00 0.00 H new ATOM 542 N VAL A 31 19.366 -10.463 3.967 1.00 0.00 N ATOM 543 CA VAL A 31 19.188 -11.936 4.163 1.00 0.00 C ATOM 544 C VAL A 31 17.808 -12.222 4.778 1.00 0.00 C ATOM 545 O VAL A 31 17.349 -11.508 5.653 1.00 0.00 O ATOM 546 CB VAL A 31 20.338 -12.373 5.091 1.00 0.00 C ATOM 547 CG1 VAL A 31 20.198 -11.746 6.485 1.00 0.00 C ATOM 548 CG2 VAL A 31 20.338 -13.900 5.224 1.00 0.00 C ATOM 0 H VAL A 31 19.254 -9.903 4.812 1.00 0.00 H new ATOM 0 HA VAL A 31 19.223 -12.490 3.225 1.00 0.00 H new ATOM 0 HB VAL A 31 21.275 -12.033 4.651 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.024 -12.074 7.116 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.216 -10.660 6.399 1.00 0.00 H new ATOM 0 HG13 VAL A 31 19.254 -12.059 6.932 1.00 0.00 H new ATOM 0 HG21 VAL A 31 21.152 -14.208 5.881 1.00 0.00 H new ATOM 0 HG22 VAL A 31 19.388 -14.229 5.645 1.00 0.00 H new ATOM 0 HG23 VAL A 31 20.474 -14.351 4.241 1.00 0.00 H new ATOM 558 N ARG A 32 17.153 -13.260 4.322 1.00 0.00 N ATOM 559 CA ARG A 32 15.801 -13.618 4.861 1.00 0.00 C ATOM 560 C ARG A 32 15.695 -15.141 5.049 1.00 0.00 C ATOM 561 O ARG A 32 14.825 -15.792 4.494 1.00 0.00 O ATOM 562 CB ARG A 32 14.781 -13.089 3.834 1.00 0.00 C ATOM 563 CG ARG A 32 15.109 -13.586 2.418 1.00 0.00 C ATOM 564 CD ARG A 32 13.979 -13.189 1.463 1.00 0.00 C ATOM 565 NE ARG A 32 14.340 -13.800 0.150 1.00 0.00 N ATOM 566 CZ ARG A 32 13.482 -14.562 -0.477 1.00 0.00 C ATOM 567 NH1 ARG A 32 13.407 -15.837 -0.186 1.00 0.00 N ATOM 568 NH2 ARG A 32 12.703 -14.044 -1.392 1.00 0.00 N ATOM 0 H ARG A 32 17.499 -13.882 3.592 1.00 0.00 H new ATOM 0 HA ARG A 32 15.616 -13.176 5.840 1.00 0.00 H new ATOM 0 HB2 ARG A 32 13.779 -13.414 4.113 1.00 0.00 H new ATOM 0 HB3 ARG A 32 14.779 -11.999 3.848 1.00 0.00 H new ATOM 0 HG2 ARG A 32 16.053 -13.157 2.080 1.00 0.00 H new ATOM 0 HG3 ARG A 32 15.234 -14.669 2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.017 -13.558 1.817 1.00 0.00 H new ATOM 0 HD3 ARG A 32 13.895 -12.105 1.383 1.00 0.00 H new ATOM 0 HE ARG A 32 15.258 -13.623 -0.259 1.00 0.00 H new ATOM 0 HH11 ARG A 32 14.017 -16.234 0.529 1.00 0.00 H new ATOM 0 HH12 ARG A 32 12.738 -16.433 -0.674 1.00 0.00 H new ATOM 0 HH21 ARG A 32 12.767 -13.050 -1.613 1.00 0.00 H new ATOM 0 HH22 ARG A 32 12.032 -14.634 -1.884 1.00 0.00 H new ATOM 582 N GLY A 33 16.587 -15.707 5.831 1.00 0.00 N ATOM 583 CA GLY A 33 16.574 -17.179 6.077 1.00 0.00 C ATOM 584 C GLY A 33 17.753 -17.821 5.345 1.00 0.00 C ATOM 585 O GLY A 33 17.596 -18.146 4.180 1.00 0.00 O ATOM 586 OXT GLY A 33 18.794 -17.974 5.961 1.00 0.00 O ATOM 0 H GLY A 33 17.330 -15.202 6.313 1.00 0.00 H new ATOM 0 HA2 GLY A 33 16.640 -17.382 7.146 1.00 0.00 H new ATOM 0 HA3 GLY A 33 15.636 -17.610 5.728 1.00 0.00 H new TER 590 GLY A 33