USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 202 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 Set 1.1: A 1 ASP N :NH3+ -157:sc= 0.254 (180deg=0.0661) USER MOD Set 1.2: A 6 HIS : no HE2:sc= -6.02! C(o=-5.8!,f=-9.4!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 168:sc= 1.08 USER MOD Single : A 13 HIS : no HE2:sc= 0.0061 K(o=0.0061,f=-0.84) USER MOD Single : A 14 HIS : no HE2:sc= 0.0839 X(o=0.084,f=-0.35) USER MOD Single : A 15 GLN : amide:sc= -0.616 K(o=-0.62,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.248 X(o=-0.25,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -133:sc= 0.232 (180deg=-0.0308) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 4.248 18.507 -6.474 1.00 0.00 N ATOM 2 CA ASP A 1 5.728 18.396 -6.333 1.00 0.00 C ATOM 3 C ASP A 1 6.058 17.448 -5.161 1.00 0.00 C ATOM 4 O ASP A 1 5.323 16.511 -4.915 1.00 0.00 O ATOM 5 CB ASP A 1 6.313 19.824 -6.097 1.00 0.00 C ATOM 6 CG ASP A 1 5.887 20.383 -4.722 1.00 0.00 C ATOM 7 OD1 ASP A 1 4.719 20.714 -4.604 1.00 0.00 O ATOM 8 OD2 ASP A 1 6.754 20.448 -3.863 1.00 0.00 O ATOM 0 H1 ASP A 1 4.013 18.799 -7.444 1.00 0.00 H new ATOM 0 H2 ASP A 1 3.810 17.585 -6.274 1.00 0.00 H new ATOM 0 H3 ASP A 1 3.887 19.215 -5.803 1.00 0.00 H new ATOM 0 HA ASP A 1 6.175 17.981 -7.236 1.00 0.00 H new ATOM 0 HB2 ASP A 1 7.401 19.788 -6.157 1.00 0.00 H new ATOM 0 HB3 ASP A 1 5.972 20.494 -6.886 1.00 0.00 H new ATOM 15 N ALA A 2 7.149 17.716 -4.482 1.00 0.00 N ATOM 16 CA ALA A 2 7.578 16.878 -3.325 1.00 0.00 C ATOM 17 C ALA A 2 8.685 17.614 -2.555 1.00 0.00 C ATOM 18 O ALA A 2 9.836 17.215 -2.554 1.00 0.00 O ATOM 19 CB ALA A 2 8.089 15.518 -3.854 1.00 0.00 C ATOM 0 H ALA A 2 7.770 18.498 -4.689 1.00 0.00 H new ATOM 0 HA ALA A 2 6.741 16.701 -2.649 1.00 0.00 H new ATOM 0 HB1 ALA A 2 8.405 14.897 -3.016 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.289 15.015 -4.397 1.00 0.00 H new ATOM 0 HB3 ALA A 2 8.934 15.682 -4.523 1.00 0.00 H new ATOM 25 N GLU A 3 8.286 18.685 -1.915 1.00 0.00 N ATOM 26 CA GLU A 3 9.241 19.516 -1.117 1.00 0.00 C ATOM 27 C GLU A 3 9.459 18.920 0.288 1.00 0.00 C ATOM 28 O GLU A 3 9.694 19.635 1.244 1.00 0.00 O ATOM 29 CB GLU A 3 8.657 20.944 -1.035 1.00 0.00 C ATOM 30 CG GLU A 3 9.768 21.978 -0.771 1.00 0.00 C ATOM 31 CD GLU A 3 9.114 23.313 -0.376 1.00 0.00 C ATOM 32 OE1 GLU A 3 8.833 23.455 0.804 1.00 0.00 O ATOM 33 OE2 GLU A 3 8.927 24.117 -1.275 1.00 0.00 O ATOM 0 H GLU A 3 7.324 19.024 -1.912 1.00 0.00 H new ATOM 0 HA GLU A 3 10.219 19.536 -1.599 1.00 0.00 H new ATOM 0 HB2 GLU A 3 8.144 21.185 -1.966 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.913 20.992 -0.239 1.00 0.00 H new ATOM 0 HG2 GLU A 3 10.427 21.630 0.024 1.00 0.00 H new ATOM 0 HG3 GLU A 3 10.383 22.107 -1.661 1.00 0.00 H new ATOM 40 N PHE A 4 9.374 17.614 0.359 1.00 0.00 N ATOM 41 CA PHE A 4 9.560 16.862 1.643 1.00 0.00 C ATOM 42 C PHE A 4 8.765 17.469 2.810 1.00 0.00 C ATOM 43 O PHE A 4 9.224 17.523 3.935 1.00 0.00 O ATOM 44 CB PHE A 4 11.079 16.837 1.948 1.00 0.00 C ATOM 45 CG PHE A 4 11.789 16.250 0.715 1.00 0.00 C ATOM 46 CD1 PHE A 4 11.794 14.882 0.496 1.00 0.00 C ATOM 47 CD2 PHE A 4 12.422 17.079 -0.194 1.00 0.00 C ATOM 48 CE1 PHE A 4 12.421 14.355 -0.615 1.00 0.00 C ATOM 49 CE2 PHE A 4 13.048 16.550 -1.304 1.00 0.00 C ATOM 50 CZ PHE A 4 13.048 15.189 -1.515 1.00 0.00 C ATOM 0 H PHE A 4 9.177 17.018 -0.445 1.00 0.00 H new ATOM 0 HA PHE A 4 9.170 15.850 1.528 1.00 0.00 H new ATOM 0 HB2 PHE A 4 11.444 17.842 2.158 1.00 0.00 H new ATOM 0 HB3 PHE A 4 11.283 16.232 2.832 1.00 0.00 H new ATOM 0 HD1 PHE A 4 11.304 14.224 1.199 1.00 0.00 H new ATOM 0 HD2 PHE A 4 12.426 18.147 -0.034 1.00 0.00 H new ATOM 0 HE1 PHE A 4 12.420 13.288 -0.779 1.00 0.00 H new ATOM 0 HE2 PHE A 4 13.539 17.205 -2.009 1.00 0.00 H new ATOM 0 HZ PHE A 4 13.538 14.776 -2.384 1.00 0.00 H new ATOM 60 N ARG A 5 7.578 17.908 2.479 1.00 0.00 N ATOM 61 CA ARG A 5 6.660 18.527 3.480 1.00 0.00 C ATOM 62 C ARG A 5 5.198 18.342 3.055 1.00 0.00 C ATOM 63 O ARG A 5 4.316 19.068 3.470 1.00 0.00 O ATOM 64 CB ARG A 5 7.014 20.037 3.609 1.00 0.00 C ATOM 65 CG ARG A 5 6.933 20.763 2.235 1.00 0.00 C ATOM 66 CD ARG A 5 5.610 21.555 2.095 1.00 0.00 C ATOM 67 NE ARG A 5 5.886 22.816 1.334 1.00 0.00 N ATOM 68 CZ ARG A 5 5.869 22.867 0.022 1.00 0.00 C ATOM 69 NH1 ARG A 5 5.605 21.802 -0.687 1.00 0.00 N ATOM 70 NH2 ARG A 5 6.123 24.010 -0.548 1.00 0.00 N ATOM 0 H ARG A 5 7.198 17.862 1.533 1.00 0.00 H new ATOM 0 HA ARG A 5 6.784 18.040 4.447 1.00 0.00 H new ATOM 0 HB2 ARG A 5 6.331 20.513 4.313 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.019 20.142 4.018 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.779 21.442 2.130 1.00 0.00 H new ATOM 0 HG3 ARG A 5 7.009 20.032 1.430 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.863 20.955 1.575 1.00 0.00 H new ATOM 0 HD3 ARG A 5 5.203 21.788 3.079 1.00 0.00 H new ATOM 0 HE ARG A 5 6.095 23.667 1.855 1.00 0.00 H new ATOM 0 HH11 ARG A 5 5.408 20.916 -0.222 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.595 21.857 -1.705 1.00 0.00 H new ATOM 0 HH21 ARG A 5 6.327 24.830 0.023 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.118 24.085 -1.565 1.00 0.00 H new ATOM 84 N HIS A 6 5.017 17.346 2.229 1.00 0.00 N ATOM 85 CA HIS A 6 3.681 16.969 1.678 1.00 0.00 C ATOM 86 C HIS A 6 3.896 15.734 0.792 1.00 0.00 C ATOM 87 O HIS A 6 3.171 14.762 0.893 1.00 0.00 O ATOM 88 CB HIS A 6 3.082 18.149 0.838 1.00 0.00 C ATOM 89 CG HIS A 6 3.808 18.345 -0.500 1.00 0.00 C ATOM 90 ND1 HIS A 6 3.273 18.144 -1.658 1.00 0.00 N ATOM 91 CD2 HIS A 6 5.101 18.746 -0.788 1.00 0.00 C ATOM 92 CE1 HIS A 6 4.138 18.392 -2.587 1.00 0.00 C ATOM 93 NE2 HIS A 6 5.288 18.769 -2.092 1.00 0.00 N ATOM 0 H HIS A 6 5.777 16.751 1.899 1.00 0.00 H new ATOM 0 HA HIS A 6 2.977 16.752 2.481 1.00 0.00 H new ATOM 0 HB2 HIS A 6 2.026 17.957 0.650 1.00 0.00 H new ATOM 0 HB3 HIS A 6 3.141 19.070 1.418 1.00 0.00 H new ATOM 0 HD1 HIS A 6 2.313 17.836 -1.816 1.00 0.00 H new ATOM 0 HD2 HIS A 6 5.848 19.003 -0.051 1.00 0.00 H new ATOM 0 HE1 HIS A 6 3.935 18.299 -3.644 1.00 0.00 H new ATOM 101 N ASP A 7 4.901 15.833 -0.046 1.00 0.00 N ATOM 102 CA ASP A 7 5.289 14.749 -0.996 1.00 0.00 C ATOM 103 C ASP A 7 4.064 14.266 -1.762 1.00 0.00 C ATOM 104 O ASP A 7 3.638 13.131 -1.655 1.00 0.00 O ATOM 105 CB ASP A 7 5.954 13.625 -0.165 1.00 0.00 C ATOM 106 CG ASP A 7 7.158 14.252 0.566 1.00 0.00 C ATOM 107 OD1 ASP A 7 6.931 14.784 1.643 1.00 0.00 O ATOM 108 OD2 ASP A 7 8.237 14.168 0.000 1.00 0.00 O ATOM 0 H ASP A 7 5.493 16.662 -0.109 1.00 0.00 H new ATOM 0 HA ASP A 7 5.998 15.103 -1.745 1.00 0.00 H new ATOM 0 HB2 ASP A 7 5.246 13.204 0.549 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.278 12.809 -0.811 1.00 0.00 H new ATOM 113 N SER A 8 3.541 15.196 -2.523 1.00 0.00 N ATOM 114 CA SER A 8 2.335 14.920 -3.349 1.00 0.00 C ATOM 115 C SER A 8 2.610 13.763 -4.311 1.00 0.00 C ATOM 116 O SER A 8 1.899 12.778 -4.317 1.00 0.00 O ATOM 117 CB SER A 8 1.967 16.192 -4.141 1.00 0.00 C ATOM 118 OG SER A 8 0.777 15.844 -4.833 1.00 0.00 O ATOM 0 H SER A 8 3.906 16.145 -2.605 1.00 0.00 H new ATOM 0 HA SER A 8 1.505 14.640 -2.701 1.00 0.00 H new ATOM 0 HB2 SER A 8 1.807 17.041 -3.477 1.00 0.00 H new ATOM 0 HB3 SER A 8 2.761 16.473 -4.833 1.00 0.00 H new ATOM 0 HG SER A 8 0.473 16.608 -5.365 1.00 0.00 H new ATOM 124 N GLY A 9 3.649 13.943 -5.086 1.00 0.00 N ATOM 125 CA GLY A 9 4.072 12.918 -6.092 1.00 0.00 C ATOM 126 C GLY A 9 2.872 12.423 -6.906 1.00 0.00 C ATOM 127 O GLY A 9 2.677 11.231 -7.046 1.00 0.00 O ATOM 0 H GLY A 9 4.236 14.777 -5.064 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.819 13.346 -6.761 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.544 12.077 -5.584 1.00 0.00 H new ATOM 131 N TYR A 10 2.121 13.382 -7.400 1.00 0.00 N ATOM 132 CA TYR A 10 0.890 13.142 -8.229 1.00 0.00 C ATOM 133 C TYR A 10 -0.069 12.101 -7.616 1.00 0.00 C ATOM 134 O TYR A 10 0.123 11.654 -6.501 1.00 0.00 O ATOM 135 CB TYR A 10 1.333 12.701 -9.679 1.00 0.00 C ATOM 136 CG TYR A 10 1.969 11.296 -9.740 1.00 0.00 C ATOM 137 CD1 TYR A 10 1.192 10.158 -9.657 1.00 0.00 C ATOM 138 CD2 TYR A 10 3.336 11.148 -9.881 1.00 0.00 C ATOM 139 CE1 TYR A 10 1.755 8.904 -9.711 1.00 0.00 C ATOM 140 CE2 TYR A 10 3.903 9.891 -9.934 1.00 0.00 C ATOM 141 CZ TYR A 10 3.116 8.761 -9.850 1.00 0.00 C ATOM 142 OH TYR A 10 3.680 7.504 -9.904 1.00 0.00 O ATOM 0 H TYR A 10 2.323 14.371 -7.254 1.00 0.00 H new ATOM 0 HA TYR A 10 0.329 14.076 -8.265 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.464 12.724 -10.336 1.00 0.00 H new ATOM 0 HB3 TYR A 10 2.046 13.429 -10.067 1.00 0.00 H new ATOM 0 HD1 TYR A 10 0.122 10.254 -9.548 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.965 12.023 -9.950 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.126 8.029 -9.644 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.973 9.791 -10.042 1.00 0.00 H new ATOM 0 HH TYR A 10 4.611 7.576 -10.200 1.00 0.00 H new ATOM 152 N GLU A 11 -1.085 11.749 -8.364 1.00 0.00 N ATOM 153 CA GLU A 11 -2.076 10.743 -7.871 1.00 0.00 C ATOM 154 C GLU A 11 -2.827 10.100 -9.031 1.00 0.00 C ATOM 155 O GLU A 11 -3.922 10.480 -9.402 1.00 0.00 O ATOM 156 CB GLU A 11 -3.069 11.437 -6.901 1.00 0.00 C ATOM 157 CG GLU A 11 -3.487 12.786 -7.491 1.00 0.00 C ATOM 158 CD GLU A 11 -4.627 13.388 -6.654 1.00 0.00 C ATOM 159 OE1 GLU A 11 -5.761 13.065 -6.971 1.00 0.00 O ATOM 160 OE2 GLU A 11 -4.301 14.135 -5.746 1.00 0.00 O ATOM 0 H GLU A 11 -1.271 12.116 -9.297 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.543 9.952 -7.343 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.945 10.807 -6.746 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.603 11.581 -5.926 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.636 13.467 -7.506 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.810 12.657 -8.524 1.00 0.00 H new ATOM 167 N VAL A 12 -2.171 9.111 -9.570 1.00 0.00 N ATOM 168 CA VAL A 12 -2.736 8.352 -10.715 1.00 0.00 C ATOM 169 C VAL A 12 -3.925 7.500 -10.238 1.00 0.00 C ATOM 170 O VAL A 12 -4.788 7.144 -11.017 1.00 0.00 O ATOM 171 CB VAL A 12 -1.610 7.487 -11.281 1.00 0.00 C ATOM 172 CG1 VAL A 12 -2.130 6.480 -12.341 1.00 0.00 C ATOM 173 CG2 VAL A 12 -0.556 8.408 -11.931 1.00 0.00 C ATOM 0 H VAL A 12 -1.253 8.793 -9.259 1.00 0.00 H new ATOM 0 HA VAL A 12 -3.112 9.017 -11.492 1.00 0.00 H new ATOM 0 HB VAL A 12 -1.176 6.914 -10.462 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -1.297 5.885 -12.717 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.869 5.821 -11.885 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.589 7.025 -13.166 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.254 7.803 -12.339 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -1.020 8.982 -12.733 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.156 9.090 -11.181 1.00 0.00 H new ATOM 183 N HIS A 13 -3.917 7.207 -8.958 1.00 0.00 N ATOM 184 CA HIS A 13 -4.992 6.386 -8.313 1.00 0.00 C ATOM 185 C HIS A 13 -5.022 4.959 -8.894 1.00 0.00 C ATOM 186 O HIS A 13 -5.985 4.235 -8.725 1.00 0.00 O ATOM 187 CB HIS A 13 -6.361 7.091 -8.532 1.00 0.00 C ATOM 188 CG HIS A 13 -7.299 6.754 -7.369 1.00 0.00 C ATOM 189 ND1 HIS A 13 -7.979 5.661 -7.254 1.00 0.00 N ATOM 190 CD2 HIS A 13 -7.625 7.479 -6.235 1.00 0.00 C ATOM 191 CE1 HIS A 13 -8.668 5.689 -6.159 1.00 0.00 C ATOM 192 NE2 HIS A 13 -8.479 6.801 -5.494 1.00 0.00 N ATOM 0 H HIS A 13 -3.187 7.513 -8.315 1.00 0.00 H new ATOM 0 HA HIS A 13 -4.787 6.301 -7.246 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -6.220 8.170 -8.599 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.802 6.768 -9.475 1.00 0.00 H new ATOM 0 HD1 HIS A 13 -7.973 4.893 -7.925 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -7.236 8.457 -5.993 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -9.320 4.892 -5.833 1.00 0.00 H new ATOM 200 N HIS A 14 -3.954 4.600 -9.563 1.00 0.00 N ATOM 201 CA HIS A 14 -3.847 3.247 -10.181 1.00 0.00 C ATOM 202 C HIS A 14 -2.409 2.949 -10.601 1.00 0.00 C ATOM 203 O HIS A 14 -1.646 3.837 -10.928 1.00 0.00 O ATOM 204 CB HIS A 14 -4.776 3.173 -11.418 1.00 0.00 C ATOM 205 CG HIS A 14 -5.665 1.934 -11.291 1.00 0.00 C ATOM 206 ND1 HIS A 14 -6.652 1.813 -10.467 1.00 0.00 N ATOM 207 CD2 HIS A 14 -5.637 0.728 -11.971 1.00 0.00 C ATOM 208 CE1 HIS A 14 -7.197 0.646 -10.608 1.00 0.00 C ATOM 209 NE2 HIS A 14 -6.596 -0.062 -11.532 1.00 0.00 N ATOM 0 H HIS A 14 -3.141 5.198 -9.708 1.00 0.00 H new ATOM 0 HA HIS A 14 -4.149 2.504 -9.443 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.388 4.072 -11.485 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.185 3.122 -12.332 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -6.956 2.528 -9.806 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -4.932 0.472 -12.748 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.043 0.299 -10.034 1.00 0.00 H new ATOM 217 N GLN A 15 -2.103 1.677 -10.571 1.00 0.00 N ATOM 218 CA GLN A 15 -0.750 1.163 -10.949 1.00 0.00 C ATOM 219 C GLN A 15 0.420 1.891 -10.276 1.00 0.00 C ATOM 220 O GLN A 15 1.530 1.900 -10.766 1.00 0.00 O ATOM 221 CB GLN A 15 -0.617 1.256 -12.488 1.00 0.00 C ATOM 222 CG GLN A 15 -1.749 0.460 -13.166 1.00 0.00 C ATOM 223 CD GLN A 15 -1.331 0.100 -14.597 1.00 0.00 C ATOM 224 OE1 GLN A 15 -1.874 0.596 -15.563 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.364 -0.761 -14.775 1.00 0.00 N ATOM 0 H GLN A 15 -2.759 0.948 -10.290 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.685 0.134 -10.594 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.657 2.299 -12.802 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.351 0.865 -12.801 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -1.962 -0.446 -12.599 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.665 1.050 -13.180 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.098 -1.183 -13.969 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.071 -1.011 -15.720 1.00 0.00 H new ATOM 234 N PHE A 16 0.148 2.486 -9.147 1.00 0.00 N ATOM 235 CA PHE A 16 1.231 3.223 -8.416 1.00 0.00 C ATOM 236 C PHE A 16 2.293 2.223 -7.932 1.00 0.00 C ATOM 237 O PHE A 16 3.446 2.568 -7.759 1.00 0.00 O ATOM 238 CB PHE A 16 0.631 3.985 -7.205 1.00 0.00 C ATOM 239 CG PHE A 16 -0.615 3.278 -6.639 1.00 0.00 C ATOM 240 CD1 PHE A 16 -1.874 3.569 -7.135 1.00 0.00 C ATOM 241 CD2 PHE A 16 -0.489 2.342 -5.631 1.00 0.00 C ATOM 242 CE1 PHE A 16 -2.988 2.932 -6.630 1.00 0.00 C ATOM 243 CE2 PHE A 16 -1.602 1.704 -5.125 1.00 0.00 C ATOM 244 CZ PHE A 16 -2.853 1.999 -5.624 1.00 0.00 C ATOM 0 H PHE A 16 -0.768 2.497 -8.698 1.00 0.00 H new ATOM 0 HA PHE A 16 1.694 3.944 -9.090 1.00 0.00 H new ATOM 0 HB2 PHE A 16 1.385 4.073 -6.423 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.367 4.998 -7.509 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.985 4.300 -7.923 1.00 0.00 H new ATOM 0 HD2 PHE A 16 0.489 2.108 -5.236 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -3.967 3.164 -7.023 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.494 0.973 -4.337 1.00 0.00 H new ATOM 0 HZ PHE A 16 -3.725 1.500 -5.228 1.00 0.00 H new ATOM 254 N LEU A 17 1.853 1.006 -7.737 1.00 0.00 N ATOM 255 CA LEU A 17 2.748 -0.090 -7.272 1.00 0.00 C ATOM 256 C LEU A 17 3.677 -0.456 -8.429 1.00 0.00 C ATOM 257 O LEU A 17 4.824 -0.805 -8.235 1.00 0.00 O ATOM 258 CB LEU A 17 1.898 -1.307 -6.878 1.00 0.00 C ATOM 259 CG LEU A 17 1.140 -1.013 -5.555 1.00 0.00 C ATOM 260 CD1 LEU A 17 -0.223 -1.735 -5.567 1.00 0.00 C ATOM 261 CD2 LEU A 17 1.972 -1.507 -4.352 1.00 0.00 C ATOM 0 H LEU A 17 0.885 0.722 -7.886 1.00 0.00 H new ATOM 0 HA LEU A 17 3.330 0.225 -6.406 1.00 0.00 H new ATOM 0 HB2 LEU A 17 1.187 -1.538 -7.671 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.535 -2.183 -6.756 1.00 0.00 H new ATOM 0 HG LEU A 17 0.982 0.062 -5.466 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.753 -1.527 -4.638 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.816 -1.380 -6.410 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.065 -2.809 -5.662 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.434 -1.298 -3.427 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.137 -2.581 -4.440 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.933 -0.992 -4.338 1.00 0.00 H new ATOM 273 N VAL A 18 3.120 -0.353 -9.610 1.00 0.00 N ATOM 274 CA VAL A 18 3.871 -0.665 -10.861 1.00 0.00 C ATOM 275 C VAL A 18 4.896 0.447 -11.057 1.00 0.00 C ATOM 276 O VAL A 18 6.047 0.211 -11.360 1.00 0.00 O ATOM 277 CB VAL A 18 2.855 -0.729 -12.030 1.00 0.00 C ATOM 278 CG1 VAL A 18 3.533 -1.175 -13.339 1.00 0.00 C ATOM 279 CG2 VAL A 18 1.772 -1.757 -11.660 1.00 0.00 C ATOM 0 H VAL A 18 2.155 -0.059 -9.760 1.00 0.00 H new ATOM 0 HA VAL A 18 4.390 -1.622 -10.814 1.00 0.00 H new ATOM 0 HB VAL A 18 2.431 0.263 -12.187 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.793 -1.210 -14.139 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.318 -0.466 -13.602 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.968 -2.165 -13.204 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.042 -1.823 -12.467 1.00 0.00 H new ATOM 0 HG22 VAL A 18 2.233 -2.733 -11.508 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.272 -1.445 -10.743 1.00 0.00 H new ATOM 289 N PHE A 19 4.432 1.653 -10.871 1.00 0.00 N ATOM 290 CA PHE A 19 5.340 2.825 -11.027 1.00 0.00 C ATOM 291 C PHE A 19 6.451 2.731 -9.963 1.00 0.00 C ATOM 292 O PHE A 19 7.506 3.317 -10.109 1.00 0.00 O ATOM 293 CB PHE A 19 4.530 4.119 -10.840 1.00 0.00 C ATOM 294 CG PHE A 19 5.367 5.299 -11.361 1.00 0.00 C ATOM 295 CD1 PHE A 19 5.335 5.642 -12.700 1.00 0.00 C ATOM 296 CD2 PHE A 19 6.165 6.029 -10.499 1.00 0.00 C ATOM 297 CE1 PHE A 19 6.089 6.698 -13.171 1.00 0.00 C ATOM 298 CE2 PHE A 19 6.919 7.085 -10.968 1.00 0.00 C ATOM 299 CZ PHE A 19 6.881 7.419 -12.304 1.00 0.00 C ATOM 0 H PHE A 19 3.469 1.877 -10.619 1.00 0.00 H new ATOM 0 HA PHE A 19 5.789 2.831 -12.020 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.586 4.056 -11.381 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.285 4.264 -9.788 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.715 5.079 -13.383 1.00 0.00 H new ATOM 0 HD2 PHE A 19 6.198 5.771 -9.451 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.058 6.959 -14.219 1.00 0.00 H new ATOM 0 HE2 PHE A 19 7.539 7.650 -10.288 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.471 8.245 -12.672 1.00 0.00 H new ATOM 309 N PHE A 20 6.165 1.989 -8.920 1.00 0.00 N ATOM 310 CA PHE A 20 7.145 1.802 -7.813 1.00 0.00 C ATOM 311 C PHE A 20 7.960 0.521 -8.036 1.00 0.00 C ATOM 312 O PHE A 20 9.022 0.374 -7.463 1.00 0.00 O ATOM 313 CB PHE A 20 6.389 1.713 -6.478 1.00 0.00 C ATOM 314 CG PHE A 20 7.412 1.657 -5.327 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.163 2.773 -4.997 1.00 0.00 C ATOM 316 CD2 PHE A 20 7.596 0.490 -4.609 1.00 0.00 C ATOM 317 CE1 PHE A 20 9.080 2.720 -3.968 1.00 0.00 C ATOM 318 CE2 PHE A 20 8.514 0.436 -3.581 1.00 0.00 C ATOM 319 CZ PHE A 20 9.257 1.551 -3.260 1.00 0.00 C ATOM 0 H PHE A 20 5.280 1.499 -8.791 1.00 0.00 H new ATOM 0 HA PHE A 20 7.829 2.650 -7.791 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.734 2.576 -6.358 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.755 0.826 -6.462 1.00 0.00 H new ATOM 0 HD1 PHE A 20 8.030 3.691 -5.549 1.00 0.00 H new ATOM 0 HD2 PHE A 20 7.016 -0.387 -4.855 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.660 3.596 -3.717 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.651 -0.481 -3.027 1.00 0.00 H new ATOM 0 HZ PHE A 20 9.976 1.509 -2.456 1.00 0.00 H new ATOM 329 N ALA A 21 7.441 -0.367 -8.850 1.00 0.00 N ATOM 330 CA ALA A 21 8.151 -1.644 -9.137 1.00 0.00 C ATOM 331 C ALA A 21 8.667 -1.665 -10.565 1.00 0.00 C ATOM 332 O ALA A 21 9.854 -1.606 -10.782 1.00 0.00 O ATOM 333 CB ALA A 21 7.189 -2.808 -8.907 1.00 0.00 C ATOM 0 H ALA A 21 6.548 -0.256 -9.330 1.00 0.00 H new ATOM 0 HA ALA A 21 9.008 -1.735 -8.470 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.700 -3.748 -9.115 1.00 0.00 H new ATOM 0 HB2 ALA A 21 6.850 -2.800 -7.871 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.330 -2.707 -9.571 1.00 0.00 H new ATOM 339 N GLU A 22 7.760 -1.744 -11.494 1.00 0.00 N ATOM 340 CA GLU A 22 8.117 -1.774 -12.947 1.00 0.00 C ATOM 341 C GLU A 22 9.074 -0.632 -13.334 1.00 0.00 C ATOM 342 O GLU A 22 9.958 -0.802 -14.152 1.00 0.00 O ATOM 343 CB GLU A 22 6.822 -1.659 -13.748 1.00 0.00 C ATOM 344 CG GLU A 22 6.992 -2.239 -15.162 1.00 0.00 C ATOM 345 CD GLU A 22 5.664 -2.059 -15.918 1.00 0.00 C ATOM 346 OE1 GLU A 22 5.504 -0.994 -16.492 1.00 0.00 O ATOM 347 OE2 GLU A 22 4.881 -2.995 -15.876 1.00 0.00 O ATOM 0 H GLU A 22 6.758 -1.790 -11.307 1.00 0.00 H new ATOM 0 HA GLU A 22 8.636 -2.708 -13.164 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.022 -2.187 -13.229 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.523 -0.613 -13.814 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.800 -1.730 -15.687 1.00 0.00 H new ATOM 0 HG3 GLU A 22 7.260 -3.294 -15.110 1.00 0.00 H new ATOM 354 N ASP A 23 8.844 0.492 -12.710 1.00 0.00 N ATOM 355 CA ASP A 23 9.662 1.718 -12.956 1.00 0.00 C ATOM 356 C ASP A 23 10.805 1.960 -11.949 1.00 0.00 C ATOM 357 O ASP A 23 11.323 3.059 -11.884 1.00 0.00 O ATOM 358 CB ASP A 23 8.692 2.927 -12.963 1.00 0.00 C ATOM 359 CG ASP A 23 9.001 3.848 -14.154 1.00 0.00 C ATOM 360 OD1 ASP A 23 9.860 4.695 -13.976 1.00 0.00 O ATOM 361 OD2 ASP A 23 8.358 3.652 -15.174 1.00 0.00 O ATOM 0 H ASP A 23 8.103 0.615 -12.021 1.00 0.00 H new ATOM 0 HA ASP A 23 10.170 1.581 -13.911 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.662 2.576 -13.023 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.785 3.483 -12.030 1.00 0.00 H new ATOM 366 N VAL A 24 11.174 0.951 -11.196 1.00 0.00 N ATOM 367 CA VAL A 24 12.278 1.108 -10.188 1.00 0.00 C ATOM 368 C VAL A 24 13.203 -0.121 -10.145 1.00 0.00 C ATOM 369 O VAL A 24 14.384 0.016 -9.893 1.00 0.00 O ATOM 370 CB VAL A 24 11.650 1.335 -8.801 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.739 1.690 -7.764 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.618 2.489 -8.846 1.00 0.00 C ATOM 0 H VAL A 24 10.758 0.021 -11.234 1.00 0.00 H new ATOM 0 HA VAL A 24 12.890 1.962 -10.480 1.00 0.00 H new ATOM 0 HB VAL A 24 11.151 0.410 -8.512 1.00 0.00 H new ATOM 0 HG11 VAL A 24 12.276 1.847 -6.790 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.458 0.873 -7.697 1.00 0.00 H new ATOM 0 HG13 VAL A 24 13.252 2.601 -8.073 1.00 0.00 H new ATOM 0 HG21 VAL A 24 10.187 2.631 -7.855 1.00 0.00 H new ATOM 0 HG22 VAL A 24 11.113 3.407 -9.162 1.00 0.00 H new ATOM 0 HG23 VAL A 24 9.826 2.242 -9.553 1.00 0.00 H new ATOM 382 N GLY A 25 12.646 -1.284 -10.378 1.00 0.00 N ATOM 383 CA GLY A 25 13.444 -2.549 -10.366 1.00 0.00 C ATOM 384 C GLY A 25 13.918 -2.890 -8.949 1.00 0.00 C ATOM 385 O GLY A 25 13.286 -3.657 -8.249 1.00 0.00 O ATOM 0 H GLY A 25 11.654 -1.412 -10.580 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.840 -3.367 -10.757 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.305 -2.445 -11.026 1.00 0.00 H new ATOM 389 N SER A 26 15.026 -2.296 -8.583 1.00 0.00 N ATOM 390 CA SER A 26 15.629 -2.513 -7.239 1.00 0.00 C ATOM 391 C SER A 26 16.418 -1.272 -6.783 1.00 0.00 C ATOM 392 O SER A 26 17.092 -1.317 -5.772 1.00 0.00 O ATOM 393 CB SER A 26 16.559 -3.745 -7.310 1.00 0.00 C ATOM 394 OG SER A 26 17.492 -3.434 -8.336 1.00 0.00 O ATOM 0 H SER A 26 15.549 -1.653 -9.178 1.00 0.00 H new ATOM 0 HA SER A 26 14.837 -2.686 -6.510 1.00 0.00 H new ATOM 0 HB2 SER A 26 17.061 -3.918 -6.358 1.00 0.00 H new ATOM 0 HB3 SER A 26 16.000 -4.651 -7.545 1.00 0.00 H new ATOM 0 HG SER A 26 18.123 -4.176 -8.440 1.00 0.00 H new ATOM 400 N ASN A 27 16.310 -0.202 -7.538 1.00 0.00 N ATOM 401 CA ASN A 27 17.030 1.065 -7.190 1.00 0.00 C ATOM 402 C ASN A 27 16.607 1.535 -5.790 1.00 0.00 C ATOM 403 O ASN A 27 17.389 2.104 -5.052 1.00 0.00 O ATOM 404 CB ASN A 27 16.681 2.131 -8.243 1.00 0.00 C ATOM 405 CG ASN A 27 17.676 3.294 -8.146 1.00 0.00 C ATOM 406 OD1 ASN A 27 18.577 3.428 -8.949 1.00 0.00 O ATOM 407 ND2 ASN A 27 17.548 4.156 -7.174 1.00 0.00 N ATOM 0 H ASN A 27 15.748 -0.153 -8.388 1.00 0.00 H new ATOM 0 HA ASN A 27 18.107 0.897 -7.184 1.00 0.00 H new ATOM 0 HB2 ASN A 27 16.712 1.695 -9.241 1.00 0.00 H new ATOM 0 HB3 ASN A 27 15.665 2.494 -8.085 1.00 0.00 H new ATOM 0 HD21 ASN A 27 18.202 4.935 -7.093 1.00 0.00 H new ATOM 0 HD22 ASN A 27 16.794 4.051 -6.495 1.00 0.00 H new ATOM 414 N LYS A 28 15.363 1.267 -5.488 1.00 0.00 N ATOM 415 CA LYS A 28 14.772 1.645 -4.166 1.00 0.00 C ATOM 416 C LYS A 28 15.486 0.902 -3.016 1.00 0.00 C ATOM 417 O LYS A 28 15.875 -0.232 -3.248 1.00 0.00 O ATOM 418 CB LYS A 28 13.261 1.290 -4.163 1.00 0.00 C ATOM 419 CG LYS A 28 13.027 -0.185 -4.606 1.00 0.00 C ATOM 420 CD LYS A 28 11.569 -0.376 -5.099 1.00 0.00 C ATOM 421 CE LYS A 28 11.524 -1.448 -6.207 1.00 0.00 C ATOM 422 NZ LYS A 28 12.041 -2.747 -5.690 1.00 0.00 N ATOM 423 OXT LYS A 28 15.600 1.515 -1.967 1.00 0.00 O ATOM 0 H LYS A 28 14.716 0.791 -6.116 1.00 0.00 H new ATOM 0 HA LYS A 28 14.901 2.717 -4.014 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.851 1.442 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 28 12.726 1.963 -4.833 1.00 0.00 H new ATOM 0 HG2 LYS A 28 13.724 -0.447 -5.402 1.00 0.00 H new ATOM 0 HG3 LYS A 28 13.227 -0.858 -3.772 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.931 -0.674 -4.267 1.00 0.00 H new ATOM 0 HD3 LYS A 28 11.178 0.568 -5.479 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.501 -1.571 -6.562 1.00 0.00 H new ATOM 0 HE3 LYS A 28 12.121 -1.125 -7.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 12.718 -3.147 -6.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.517 -2.593 -4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.249 -3.409 -5.560 1.00 0.00 H new TER 437 LYS A 28