USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=5 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 Single : A 1 ASP N :NH3+ -117:sc= 0.028 (180deg=-0.071) USER MOD Single : A 6 HIS : no HD1:sc= -0.325 X(o=-0.33,f=-0.52) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -1.16 X(o=-1.2,f=-1.4) USER MOD Single : A 14 HIS : no HD1:sc= -1.01 K(o=-1,f=-4.3) USER MOD Single : A 15 GLN : amide:sc= 0.0434 X(o=0.043,f=0) USER MOD Single : A 26 SER OG : rot 175:sc= 2.13 USER MOD Single : A 27 ASN : amide:sc= -0.933 K(o=-0.93,f=-2.6!) USER MOD Single : A 28 LYS NZ :NH3+ -126:sc= -0.34 (180deg=-0.604) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.662 -15.441 -29.090 1.00 0.00 N ATOM 2 CA ASP A 1 -12.870 -14.892 -27.950 1.00 0.00 C ATOM 3 C ASP A 1 -12.194 -13.578 -28.364 1.00 0.00 C ATOM 4 O ASP A 1 -11.824 -13.405 -29.509 1.00 0.00 O ATOM 5 CB ASP A 1 -11.785 -15.897 -27.522 1.00 0.00 C ATOM 6 CG ASP A 1 -12.459 -17.191 -27.032 1.00 0.00 C ATOM 7 OD1 ASP A 1 -12.687 -18.039 -27.879 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.709 -17.255 -25.840 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.669 -15.469 -28.832 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.535 -14.834 -29.925 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.334 -16.403 -29.309 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.548 -14.711 -27.116 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.122 -16.113 -28.360 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.170 -15.471 -26.730 1.00 0.00 H new ATOM 15 N ALA A 2 -12.056 -12.693 -27.407 1.00 0.00 N ATOM 16 CA ALA A 2 -11.414 -11.365 -27.661 1.00 0.00 C ATOM 17 C ALA A 2 -10.845 -10.811 -26.351 1.00 0.00 C ATOM 18 O ALA A 2 -11.538 -10.760 -25.352 1.00 0.00 O ATOM 19 CB ALA A 2 -12.465 -10.395 -28.224 1.00 0.00 C ATOM 0 H ALA A 2 -12.366 -12.837 -26.446 1.00 0.00 H new ATOM 0 HA ALA A 2 -10.604 -11.480 -28.381 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -12.003 -9.426 -28.411 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -12.864 -10.793 -29.157 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.275 -10.278 -27.504 1.00 0.00 H new ATOM 25 N GLU A 3 -9.598 -10.410 -26.400 1.00 0.00 N ATOM 26 CA GLU A 3 -8.924 -9.848 -25.186 1.00 0.00 C ATOM 27 C GLU A 3 -9.203 -8.347 -25.015 1.00 0.00 C ATOM 28 O GLU A 3 -8.482 -7.641 -24.336 1.00 0.00 O ATOM 29 CB GLU A 3 -7.402 -10.117 -25.317 1.00 0.00 C ATOM 30 CG GLU A 3 -6.791 -9.354 -26.530 1.00 0.00 C ATOM 31 CD GLU A 3 -5.947 -8.165 -26.030 1.00 0.00 C ATOM 32 OE1 GLU A 3 -4.868 -8.434 -25.530 1.00 0.00 O ATOM 33 OE2 GLU A 3 -6.423 -7.052 -26.174 1.00 0.00 O ATOM 0 H GLU A 3 -9.013 -10.448 -27.235 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.321 -10.335 -24.295 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -6.897 -9.811 -24.401 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -7.229 -11.187 -25.434 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -6.171 -10.029 -27.120 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -7.586 -8.997 -27.184 1.00 0.00 H new ATOM 40 N PHE A 4 -10.268 -7.926 -25.647 1.00 0.00 N ATOM 41 CA PHE A 4 -10.720 -6.498 -25.612 1.00 0.00 C ATOM 42 C PHE A 4 -9.584 -5.546 -26.029 1.00 0.00 C ATOM 43 O PHE A 4 -9.184 -4.667 -25.288 1.00 0.00 O ATOM 44 CB PHE A 4 -11.219 -6.181 -24.170 1.00 0.00 C ATOM 45 CG PHE A 4 -12.122 -7.330 -23.684 1.00 0.00 C ATOM 46 CD1 PHE A 4 -13.426 -7.436 -24.133 1.00 0.00 C ATOM 47 CD2 PHE A 4 -11.638 -8.275 -22.796 1.00 0.00 C ATOM 48 CE1 PHE A 4 -14.232 -8.469 -23.702 1.00 0.00 C ATOM 49 CE2 PHE A 4 -12.444 -9.308 -22.366 1.00 0.00 C ATOM 50 CZ PHE A 4 -13.742 -9.406 -22.818 1.00 0.00 C ATOM 0 H PHE A 4 -10.865 -8.535 -26.207 1.00 0.00 H new ATOM 0 HA PHE A 4 -11.532 -6.350 -26.324 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -10.370 -6.060 -23.497 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -11.770 -5.241 -24.161 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -13.816 -6.705 -24.826 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -10.622 -8.203 -22.437 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -15.249 -8.544 -24.058 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -12.057 -10.041 -21.674 1.00 0.00 H new ATOM 0 HZ PHE A 4 -14.373 -10.215 -22.481 1.00 0.00 H new ATOM 60 N ARG A 5 -9.106 -5.770 -27.226 1.00 0.00 N ATOM 61 CA ARG A 5 -8.001 -4.947 -27.797 1.00 0.00 C ATOM 62 C ARG A 5 -8.533 -3.625 -28.382 1.00 0.00 C ATOM 63 O ARG A 5 -8.514 -3.395 -29.577 1.00 0.00 O ATOM 64 CB ARG A 5 -7.294 -5.807 -28.879 1.00 0.00 C ATOM 65 CG ARG A 5 -5.832 -5.331 -29.035 1.00 0.00 C ATOM 66 CD ARG A 5 -4.971 -6.465 -29.629 1.00 0.00 C ATOM 67 NE ARG A 5 -4.321 -7.212 -28.507 1.00 0.00 N ATOM 68 CZ ARG A 5 -3.515 -8.219 -28.740 1.00 0.00 C ATOM 69 NH1 ARG A 5 -3.267 -8.599 -29.966 1.00 0.00 N ATOM 70 NH2 ARG A 5 -2.972 -8.829 -27.722 1.00 0.00 N ATOM 0 H ARG A 5 -9.445 -6.507 -27.845 1.00 0.00 H new ATOM 0 HA ARG A 5 -7.292 -4.669 -27.017 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.318 -6.859 -28.596 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -7.820 -5.721 -29.830 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.793 -4.455 -29.683 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.433 -5.029 -28.066 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.590 -7.138 -30.223 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.215 -6.054 -30.298 1.00 0.00 H new ATOM 0 HE ARG A 5 -4.508 -6.933 -27.544 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.702 -8.111 -30.749 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -2.639 -9.384 -30.140 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.179 -8.519 -26.772 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.341 -9.616 -27.876 1.00 0.00 H new ATOM 84 N HIS A 6 -8.994 -2.795 -27.483 1.00 0.00 N ATOM 85 CA HIS A 6 -9.555 -1.460 -27.839 1.00 0.00 C ATOM 86 C HIS A 6 -9.639 -0.640 -26.549 1.00 0.00 C ATOM 87 O HIS A 6 -8.969 0.367 -26.409 1.00 0.00 O ATOM 88 CB HIS A 6 -10.966 -1.635 -28.455 1.00 0.00 C ATOM 89 CG HIS A 6 -10.861 -1.675 -29.982 1.00 0.00 C ATOM 90 ND1 HIS A 6 -10.405 -0.718 -30.721 1.00 0.00 N ATOM 91 CD2 HIS A 6 -11.200 -2.670 -30.883 1.00 0.00 C ATOM 92 CE1 HIS A 6 -10.449 -1.069 -31.966 1.00 0.00 C ATOM 93 NE2 HIS A 6 -10.938 -2.276 -32.114 1.00 0.00 N ATOM 0 H HIS A 6 -9.004 -2.996 -26.483 1.00 0.00 H new ATOM 0 HA HIS A 6 -8.925 -0.954 -28.571 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -11.422 -2.554 -28.088 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -11.612 -0.813 -28.147 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -11.618 -3.629 -30.616 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -10.122 -0.443 -32.784 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -11.083 -2.792 -32.982 1.00 0.00 H new ATOM 101 N ASP A 7 -10.470 -1.112 -25.651 1.00 0.00 N ATOM 102 CA ASP A 7 -10.688 -0.451 -24.327 1.00 0.00 C ATOM 103 C ASP A 7 -11.054 1.026 -24.530 1.00 0.00 C ATOM 104 O ASP A 7 -10.430 1.930 -24.007 1.00 0.00 O ATOM 105 CB ASP A 7 -9.382 -0.619 -23.488 1.00 0.00 C ATOM 106 CG ASP A 7 -9.514 0.044 -22.101 1.00 0.00 C ATOM 107 OD1 ASP A 7 -10.555 -0.140 -21.490 1.00 0.00 O ATOM 108 OD2 ASP A 7 -8.556 0.702 -21.732 1.00 0.00 O ATOM 0 H ASP A 7 -11.024 -1.957 -25.788 1.00 0.00 H new ATOM 0 HA ASP A 7 -11.518 -0.911 -23.791 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.160 -1.679 -23.366 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -8.543 -0.177 -24.026 1.00 0.00 H new ATOM 113 N SER A 8 -12.089 1.209 -25.308 1.00 0.00 N ATOM 114 CA SER A 8 -12.588 2.580 -25.621 1.00 0.00 C ATOM 115 C SER A 8 -12.962 3.380 -24.361 1.00 0.00 C ATOM 116 O SER A 8 -12.814 4.587 -24.325 1.00 0.00 O ATOM 117 CB SER A 8 -13.816 2.458 -26.545 1.00 0.00 C ATOM 118 OG SER A 8 -14.709 1.599 -25.849 1.00 0.00 O ATOM 0 H SER A 8 -12.617 0.454 -25.746 1.00 0.00 H new ATOM 0 HA SER A 8 -11.782 3.126 -26.111 1.00 0.00 H new ATOM 0 HB2 SER A 8 -14.269 3.432 -26.732 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.542 2.042 -27.515 1.00 0.00 H new ATOM 0 HG SER A 8 -15.523 1.474 -26.380 1.00 0.00 H new ATOM 124 N GLY A 9 -13.430 2.667 -23.368 1.00 0.00 N ATOM 125 CA GLY A 9 -13.839 3.302 -22.075 1.00 0.00 C ATOM 126 C GLY A 9 -12.699 3.362 -21.048 1.00 0.00 C ATOM 127 O GLY A 9 -12.957 3.553 -19.876 1.00 0.00 O ATOM 0 H GLY A 9 -13.548 1.654 -23.398 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.198 4.313 -22.271 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.674 2.744 -21.651 1.00 0.00 H new ATOM 131 N TYR A 10 -11.482 3.197 -21.513 1.00 0.00 N ATOM 132 CA TYR A 10 -10.259 3.227 -20.641 1.00 0.00 C ATOM 133 C TYR A 10 -10.247 2.116 -19.576 1.00 0.00 C ATOM 134 O TYR A 10 -11.265 1.571 -19.197 1.00 0.00 O ATOM 135 CB TYR A 10 -10.154 4.653 -19.964 1.00 0.00 C ATOM 136 CG TYR A 10 -10.011 4.605 -18.427 1.00 0.00 C ATOM 137 CD1 TYR A 10 -8.766 4.442 -17.849 1.00 0.00 C ATOM 138 CD2 TYR A 10 -11.117 4.717 -17.605 1.00 0.00 C ATOM 139 CE1 TYR A 10 -8.630 4.393 -16.478 1.00 0.00 C ATOM 140 CE2 TYR A 10 -10.979 4.665 -16.233 1.00 0.00 C ATOM 141 CZ TYR A 10 -9.735 4.503 -15.661 1.00 0.00 C ATOM 142 OH TYR A 10 -9.597 4.450 -14.289 1.00 0.00 O ATOM 0 H TYR A 10 -11.278 3.037 -22.499 1.00 0.00 H new ATOM 0 HA TYR A 10 -9.391 3.040 -21.274 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.298 5.181 -20.383 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -11.042 5.232 -20.219 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.892 4.352 -18.477 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -12.097 4.846 -18.040 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -7.650 4.268 -16.041 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.852 4.752 -15.603 1.00 0.00 H new ATOM 0 HH TYR A 10 -10.477 4.545 -13.868 1.00 0.00 H new ATOM 152 N GLU A 11 -9.050 1.831 -19.134 1.00 0.00 N ATOM 153 CA GLU A 11 -8.801 0.787 -18.101 1.00 0.00 C ATOM 154 C GLU A 11 -7.304 0.854 -17.840 1.00 0.00 C ATOM 155 O GLU A 11 -6.517 0.795 -18.766 1.00 0.00 O ATOM 156 CB GLU A 11 -9.188 -0.616 -18.639 1.00 0.00 C ATOM 157 CG GLU A 11 -8.775 -1.719 -17.639 1.00 0.00 C ATOM 158 CD GLU A 11 -9.397 -1.463 -16.254 1.00 0.00 C ATOM 159 OE1 GLU A 11 -10.582 -1.726 -16.135 1.00 0.00 O ATOM 160 OE2 GLU A 11 -8.654 -1.020 -15.392 1.00 0.00 O ATOM 0 H GLU A 11 -8.205 2.299 -19.461 1.00 0.00 H new ATOM 0 HA GLU A 11 -9.390 0.952 -17.199 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -10.263 -0.660 -18.813 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -8.703 -0.789 -19.599 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -9.095 -2.692 -18.012 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.689 -1.751 -17.554 1.00 0.00 H new ATOM 167 N VAL A 12 -6.965 0.976 -16.585 1.00 0.00 N ATOM 168 CA VAL A 12 -5.537 1.057 -16.186 1.00 0.00 C ATOM 169 C VAL A 12 -5.234 0.082 -15.041 1.00 0.00 C ATOM 170 O VAL A 12 -4.149 -0.461 -14.976 1.00 0.00 O ATOM 171 CB VAL A 12 -5.247 2.511 -15.766 1.00 0.00 C ATOM 172 CG1 VAL A 12 -3.926 2.639 -14.960 1.00 0.00 C ATOM 173 CG2 VAL A 12 -5.148 3.391 -17.025 1.00 0.00 C ATOM 0 H VAL A 12 -7.628 1.023 -15.812 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.896 0.775 -17.021 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.065 2.837 -15.123 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.766 3.682 -14.687 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.991 2.033 -14.056 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.092 2.292 -15.570 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.943 4.421 -16.734 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.342 3.026 -17.661 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.089 3.350 -17.573 1.00 0.00 H new ATOM 183 N HIS A 13 -6.223 -0.082 -14.195 1.00 0.00 N ATOM 184 CA HIS A 13 -6.188 -0.972 -12.987 1.00 0.00 C ATOM 185 C HIS A 13 -5.408 -0.296 -11.850 1.00 0.00 C ATOM 186 O HIS A 13 -5.919 -0.166 -10.755 1.00 0.00 O ATOM 187 CB HIS A 13 -5.512 -2.334 -13.306 1.00 0.00 C ATOM 188 CG HIS A 13 -6.229 -3.026 -14.468 1.00 0.00 C ATOM 189 ND1 HIS A 13 -7.424 -3.514 -14.416 1.00 0.00 N ATOM 190 CD2 HIS A 13 -5.810 -3.285 -15.760 1.00 0.00 C ATOM 191 CE1 HIS A 13 -7.733 -4.033 -15.561 1.00 0.00 C ATOM 192 NE2 HIS A 13 -6.758 -3.913 -16.428 1.00 0.00 N ATOM 0 H HIS A 13 -7.115 0.401 -14.303 1.00 0.00 H new ATOM 0 HA HIS A 13 -7.220 -1.148 -12.684 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.464 -2.176 -13.559 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.534 -2.974 -12.424 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.846 -3.012 -16.164 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.679 -4.507 -15.775 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.737 -4.232 -17.397 1.00 0.00 H new ATOM 200 N HIS A 14 -4.198 0.115 -12.146 1.00 0.00 N ATOM 201 CA HIS A 14 -3.319 0.792 -11.140 1.00 0.00 C ATOM 202 C HIS A 14 -2.003 1.222 -11.804 1.00 0.00 C ATOM 203 O HIS A 14 -1.643 0.731 -12.857 1.00 0.00 O ATOM 204 CB HIS A 14 -2.994 -0.169 -9.963 1.00 0.00 C ATOM 205 CG HIS A 14 -2.298 -1.430 -10.486 1.00 0.00 C ATOM 206 ND1 HIS A 14 -2.839 -2.303 -11.269 1.00 0.00 N ATOM 207 CD2 HIS A 14 -1.019 -1.909 -10.267 1.00 0.00 C ATOM 208 CE1 HIS A 14 -1.989 -3.245 -11.524 1.00 0.00 C ATOM 209 NE2 HIS A 14 -0.843 -3.040 -10.921 1.00 0.00 N ATOM 0 H HIS A 14 -3.773 0.006 -13.067 1.00 0.00 H new ATOM 0 HA HIS A 14 -3.848 1.665 -10.757 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -2.354 0.335 -9.239 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.912 -0.441 -9.442 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.274 -1.427 -9.651 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.198 -4.096 -12.156 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.006 -3.623 -10.951 1.00 0.00 H new ATOM 217 N GLN A 15 -1.334 2.134 -11.148 1.00 0.00 N ATOM 218 CA GLN A 15 -0.030 2.667 -11.653 1.00 0.00 C ATOM 219 C GLN A 15 0.644 3.445 -10.511 1.00 0.00 C ATOM 220 O GLN A 15 1.055 4.582 -10.652 1.00 0.00 O ATOM 221 CB GLN A 15 -0.301 3.591 -12.877 1.00 0.00 C ATOM 222 CG GLN A 15 -1.423 4.615 -12.557 1.00 0.00 C ATOM 223 CD GLN A 15 -1.094 5.956 -13.223 1.00 0.00 C ATOM 224 OE1 GLN A 15 -1.690 6.341 -14.209 1.00 0.00 O ATOM 225 NE2 GLN A 15 -0.147 6.694 -12.712 1.00 0.00 N ATOM 0 H GLN A 15 -1.642 2.541 -10.265 1.00 0.00 H new ATOM 0 HA GLN A 15 0.629 1.860 -11.973 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.613 4.119 -13.149 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.588 2.987 -13.738 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.383 4.244 -12.917 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.515 4.745 -11.479 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.357 6.376 -11.884 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.089 7.589 -13.140 1.00 0.00 H new ATOM 234 N PHE A 16 0.724 2.763 -9.399 1.00 0.00 N ATOM 235 CA PHE A 16 1.343 3.318 -8.159 1.00 0.00 C ATOM 236 C PHE A 16 2.267 2.218 -7.646 1.00 0.00 C ATOM 237 O PHE A 16 3.448 2.422 -7.440 1.00 0.00 O ATOM 238 CB PHE A 16 0.210 3.645 -7.154 1.00 0.00 C ATOM 239 CG PHE A 16 0.770 3.828 -5.731 1.00 0.00 C ATOM 240 CD1 PHE A 16 1.650 4.858 -5.445 1.00 0.00 C ATOM 241 CD2 PHE A 16 0.402 2.960 -4.719 1.00 0.00 C ATOM 242 CE1 PHE A 16 2.151 5.016 -4.169 1.00 0.00 C ATOM 243 CE2 PHE A 16 0.903 3.118 -3.443 1.00 0.00 C ATOM 244 CZ PHE A 16 1.778 4.145 -3.168 1.00 0.00 C ATOM 0 H PHE A 16 0.373 1.811 -9.297 1.00 0.00 H new ATOM 0 HA PHE A 16 1.906 4.237 -8.320 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.306 4.553 -7.465 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -0.527 2.842 -7.158 1.00 0.00 H new ATOM 0 HD1 PHE A 16 1.946 5.543 -6.226 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.283 2.152 -4.929 1.00 0.00 H new ATOM 0 HE1 PHE A 16 2.836 5.823 -3.954 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.609 2.436 -2.659 1.00 0.00 H new ATOM 0 HZ PHE A 16 2.171 4.268 -2.170 1.00 0.00 H new ATOM 254 N LEU A 17 1.666 1.073 -7.465 1.00 0.00 N ATOM 255 CA LEU A 17 2.394 -0.130 -6.973 1.00 0.00 C ATOM 256 C LEU A 17 3.312 -0.558 -8.117 1.00 0.00 C ATOM 257 O LEU A 17 4.444 -0.954 -7.915 1.00 0.00 O ATOM 258 CB LEU A 17 1.385 -1.253 -6.649 1.00 0.00 C ATOM 259 CG LEU A 17 0.337 -0.758 -5.605 1.00 0.00 C ATOM 260 CD1 LEU A 17 -0.996 -0.409 -6.312 1.00 0.00 C ATOM 261 CD2 LEU A 17 0.075 -1.873 -4.570 1.00 0.00 C ATOM 0 H LEU A 17 0.674 0.919 -7.643 1.00 0.00 H new ATOM 0 HA LEU A 17 2.960 0.079 -6.065 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.878 -1.569 -7.561 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.913 -2.123 -6.259 1.00 0.00 H new ATOM 0 HG LEU A 17 0.728 0.130 -5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -1.720 -0.065 -5.574 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.823 0.378 -7.046 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.384 -1.295 -6.815 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.657 -1.527 -3.840 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -0.309 -2.758 -5.078 1.00 0.00 H new ATOM 0 HD23 LEU A 17 1.006 -2.122 -4.060 1.00 0.00 H new ATOM 273 N VAL A 18 2.754 -0.445 -9.297 1.00 0.00 N ATOM 274 CA VAL A 18 3.490 -0.811 -10.535 1.00 0.00 C ATOM 275 C VAL A 18 4.475 0.294 -10.852 1.00 0.00 C ATOM 276 O VAL A 18 5.593 0.022 -11.231 1.00 0.00 O ATOM 277 CB VAL A 18 2.454 -1.006 -11.680 1.00 0.00 C ATOM 278 CG1 VAL A 18 2.998 -0.574 -13.073 1.00 0.00 C ATOM 279 CG2 VAL A 18 2.147 -2.504 -11.728 1.00 0.00 C ATOM 0 H VAL A 18 1.804 -0.108 -9.451 1.00 0.00 H new ATOM 0 HA VAL A 18 4.047 -1.740 -10.413 1.00 0.00 H new ATOM 0 HB VAL A 18 1.580 -0.388 -11.475 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.230 -0.734 -13.829 1.00 0.00 H new ATOM 0 HG12 VAL A 18 3.267 0.482 -13.047 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.879 -1.167 -13.320 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.422 -2.702 -12.517 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.064 -3.057 -11.931 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.736 -2.822 -10.770 1.00 0.00 H new ATOM 289 N PHE A 19 4.039 1.512 -10.685 1.00 0.00 N ATOM 290 CA PHE A 19 4.958 2.650 -10.979 1.00 0.00 C ATOM 291 C PHE A 19 6.190 2.602 -10.052 1.00 0.00 C ATOM 292 O PHE A 19 7.223 3.165 -10.357 1.00 0.00 O ATOM 293 CB PHE A 19 4.199 3.976 -10.782 1.00 0.00 C ATOM 294 CG PHE A 19 5.098 5.144 -11.236 1.00 0.00 C ATOM 295 CD1 PHE A 19 5.557 5.207 -12.541 1.00 0.00 C ATOM 296 CD2 PHE A 19 5.465 6.139 -10.346 1.00 0.00 C ATOM 297 CE1 PHE A 19 6.368 6.245 -12.950 1.00 0.00 C ATOM 298 CE2 PHE A 19 6.278 7.178 -10.756 1.00 0.00 C ATOM 299 CZ PHE A 19 6.730 7.231 -12.057 1.00 0.00 C ATOM 0 H PHE A 19 3.105 1.767 -10.364 1.00 0.00 H new ATOM 0 HA PHE A 19 5.303 2.575 -12.010 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.273 3.968 -11.357 1.00 0.00 H new ATOM 0 HB3 PHE A 19 3.923 4.099 -9.735 1.00 0.00 H new ATOM 0 HD1 PHE A 19 5.278 4.437 -13.245 1.00 0.00 H new ATOM 0 HD2 PHE A 19 5.114 6.103 -9.325 1.00 0.00 H new ATOM 0 HE1 PHE A 19 6.720 6.285 -13.970 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.560 7.950 -10.056 1.00 0.00 H new ATOM 0 HZ PHE A 19 7.366 8.043 -12.376 1.00 0.00 H new ATOM 309 N PHE A 20 6.030 1.914 -8.950 1.00 0.00 N ATOM 310 CA PHE A 20 7.121 1.771 -7.943 1.00 0.00 C ATOM 311 C PHE A 20 7.982 0.518 -8.191 1.00 0.00 C ATOM 312 O PHE A 20 8.948 0.300 -7.483 1.00 0.00 O ATOM 313 CB PHE A 20 6.451 1.722 -6.557 1.00 0.00 C ATOM 314 CG PHE A 20 7.482 1.824 -5.417 1.00 0.00 C ATOM 315 CD1 PHE A 20 8.314 2.926 -5.307 1.00 0.00 C ATOM 316 CD2 PHE A 20 7.583 0.813 -4.478 1.00 0.00 C ATOM 317 CE1 PHE A 20 9.227 3.015 -4.277 1.00 0.00 C ATOM 318 CE2 PHE A 20 8.496 0.901 -3.449 1.00 0.00 C ATOM 319 CZ PHE A 20 9.319 2.003 -3.347 1.00 0.00 C ATOM 0 H PHE A 20 5.165 1.434 -8.702 1.00 0.00 H new ATOM 0 HA PHE A 20 7.806 2.616 -8.015 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.733 2.538 -6.472 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.890 0.793 -6.457 1.00 0.00 H new ATOM 0 HD1 PHE A 20 8.247 3.722 -6.034 1.00 0.00 H new ATOM 0 HD2 PHE A 20 6.941 -0.052 -4.552 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.870 3.879 -4.200 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.567 0.106 -2.722 1.00 0.00 H new ATOM 0 HZ PHE A 20 10.034 2.072 -2.540 1.00 0.00 H new ATOM 329 N ALA A 21 7.633 -0.281 -9.175 1.00 0.00 N ATOM 330 CA ALA A 21 8.437 -1.508 -9.448 1.00 0.00 C ATOM 331 C ALA A 21 8.880 -1.722 -10.901 1.00 0.00 C ATOM 332 O ALA A 21 9.931 -2.283 -11.144 1.00 0.00 O ATOM 333 CB ALA A 21 7.608 -2.696 -8.975 1.00 0.00 C ATOM 0 H ALA A 21 6.834 -0.135 -9.792 1.00 0.00 H new ATOM 0 HA ALA A 21 9.378 -1.393 -8.910 1.00 0.00 H new ATOM 0 HB1 ALA A 21 8.159 -3.619 -9.156 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.406 -2.597 -7.909 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.666 -2.723 -9.522 1.00 0.00 H new ATOM 339 N GLU A 22 8.076 -1.276 -11.825 1.00 0.00 N ATOM 340 CA GLU A 22 8.389 -1.420 -13.274 1.00 0.00 C ATOM 341 C GLU A 22 9.492 -0.417 -13.616 1.00 0.00 C ATOM 342 O GLU A 22 10.393 -0.688 -14.386 1.00 0.00 O ATOM 343 CB GLU A 22 7.081 -1.143 -14.059 1.00 0.00 C ATOM 344 CG GLU A 22 7.352 -0.839 -15.553 1.00 0.00 C ATOM 345 CD GLU A 22 7.468 0.685 -15.782 1.00 0.00 C ATOM 346 OE1 GLU A 22 6.430 1.325 -15.725 1.00 0.00 O ATOM 347 OE2 GLU A 22 8.585 1.125 -15.999 1.00 0.00 O ATOM 0 H GLU A 22 7.192 -0.806 -11.631 1.00 0.00 H new ATOM 0 HA GLU A 22 8.745 -2.417 -13.534 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.421 -2.007 -13.979 1.00 0.00 H new ATOM 0 HB3 GLU A 22 6.559 -0.300 -13.607 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.271 -1.331 -15.870 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.546 -1.245 -16.165 1.00 0.00 H new ATOM 354 N ASP A 23 9.350 0.722 -12.998 1.00 0.00 N ATOM 355 CA ASP A 23 10.296 1.853 -13.175 1.00 0.00 C ATOM 356 C ASP A 23 11.460 1.768 -12.188 1.00 0.00 C ATOM 357 O ASP A 23 12.615 1.701 -12.565 1.00 0.00 O ATOM 358 CB ASP A 23 9.531 3.179 -12.964 1.00 0.00 C ATOM 359 CG ASP A 23 8.198 3.170 -13.733 1.00 0.00 C ATOM 360 OD1 ASP A 23 7.294 2.523 -13.229 1.00 0.00 O ATOM 361 OD2 ASP A 23 8.150 3.801 -14.775 1.00 0.00 O ATOM 0 H ASP A 23 8.585 0.919 -12.353 1.00 0.00 H new ATOM 0 HA ASP A 23 10.710 1.807 -14.182 1.00 0.00 H new ATOM 0 HB2 ASP A 23 9.342 3.330 -11.901 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.144 4.015 -13.300 1.00 0.00 H new ATOM 366 N VAL A 24 11.082 1.777 -10.938 1.00 0.00 N ATOM 367 CA VAL A 24 12.060 1.710 -9.812 1.00 0.00 C ATOM 368 C VAL A 24 12.588 0.301 -9.544 1.00 0.00 C ATOM 369 O VAL A 24 13.783 0.076 -9.541 1.00 0.00 O ATOM 370 CB VAL A 24 11.397 2.233 -8.518 1.00 0.00 C ATOM 371 CG1 VAL A 24 12.458 2.809 -7.565 1.00 0.00 C ATOM 372 CG2 VAL A 24 10.315 3.290 -8.800 1.00 0.00 C ATOM 0 H VAL A 24 10.107 1.830 -10.642 1.00 0.00 H new ATOM 0 HA VAL A 24 12.908 2.328 -10.109 1.00 0.00 H new ATOM 0 HB VAL A 24 10.907 1.381 -8.046 1.00 0.00 H new ATOM 0 HG11 VAL A 24 11.974 3.173 -6.659 1.00 0.00 H new ATOM 0 HG12 VAL A 24 13.175 2.030 -7.306 1.00 0.00 H new ATOM 0 HG13 VAL A 24 12.978 3.633 -8.054 1.00 0.00 H new ATOM 0 HG21 VAL A 24 9.880 3.625 -7.859 1.00 0.00 H new ATOM 0 HG22 VAL A 24 10.762 4.140 -9.316 1.00 0.00 H new ATOM 0 HG23 VAL A 24 9.535 2.855 -9.425 1.00 0.00 H new ATOM 382 N GLY A 25 11.669 -0.605 -9.325 1.00 0.00 N ATOM 383 CA GLY A 25 12.052 -2.021 -9.038 1.00 0.00 C ATOM 384 C GLY A 25 12.605 -2.023 -7.610 1.00 0.00 C ATOM 385 O GLY A 25 13.586 -2.677 -7.318 1.00 0.00 O ATOM 0 H GLY A 25 10.665 -0.424 -9.333 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.191 -2.684 -9.125 1.00 0.00 H new ATOM 0 HA3 GLY A 25 12.800 -2.375 -9.747 1.00 0.00 H new ATOM 389 N SER A 26 11.932 -1.273 -6.771 1.00 0.00 N ATOM 390 CA SER A 26 12.319 -1.138 -5.331 1.00 0.00 C ATOM 391 C SER A 26 12.451 -2.491 -4.630 1.00 0.00 C ATOM 392 O SER A 26 13.300 -2.672 -3.777 1.00 0.00 O ATOM 393 CB SER A 26 11.256 -0.292 -4.624 1.00 0.00 C ATOM 394 OG SER A 26 11.113 0.857 -5.449 1.00 0.00 O ATOM 0 H SER A 26 11.107 -0.734 -7.033 1.00 0.00 H new ATOM 0 HA SER A 26 13.298 -0.661 -5.284 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.315 -0.834 -4.530 1.00 0.00 H new ATOM 0 HB3 SER A 26 11.570 -0.021 -3.616 1.00 0.00 H new ATOM 0 HG SER A 26 10.382 1.414 -5.110 1.00 0.00 H new ATOM 400 N ASN A 27 11.594 -3.392 -5.026 1.00 0.00 N ATOM 401 CA ASN A 27 11.579 -4.771 -4.450 1.00 0.00 C ATOM 402 C ASN A 27 12.073 -5.791 -5.484 1.00 0.00 C ATOM 403 O ASN A 27 12.536 -6.858 -5.133 1.00 0.00 O ATOM 404 CB ASN A 27 10.138 -5.093 -4.015 1.00 0.00 C ATOM 405 CG ASN A 27 9.220 -5.199 -5.243 1.00 0.00 C ATOM 406 OD1 ASN A 27 8.971 -4.236 -5.940 1.00 0.00 O ATOM 407 ND2 ASN A 27 8.700 -6.358 -5.538 1.00 0.00 N ATOM 0 H ASN A 27 10.886 -3.228 -5.742 1.00 0.00 H new ATOM 0 HA ASN A 27 12.247 -4.825 -3.591 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.120 -6.029 -3.457 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.771 -4.316 -3.345 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.089 -6.451 -6.349 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.904 -7.171 -4.957 1.00 0.00 H new ATOM 414 N LYS A 28 11.954 -5.416 -6.733 1.00 0.00 N ATOM 415 CA LYS A 28 12.394 -6.308 -7.850 1.00 0.00 C ATOM 416 C LYS A 28 13.931 -6.374 -7.921 1.00 0.00 C ATOM 417 O LYS A 28 14.534 -5.327 -7.749 1.00 0.00 O ATOM 418 CB LYS A 28 11.831 -5.763 -9.186 1.00 0.00 C ATOM 419 CG LYS A 28 10.319 -5.436 -9.072 1.00 0.00 C ATOM 420 CD LYS A 28 9.504 -6.723 -8.792 1.00 0.00 C ATOM 421 CE LYS A 28 7.999 -6.396 -8.760 1.00 0.00 C ATOM 422 NZ LYS A 28 7.527 -5.989 -10.114 1.00 0.00 N ATOM 423 OXT LYS A 28 14.416 -7.471 -8.141 1.00 0.00 O ATOM 0 H LYS A 28 11.567 -4.520 -7.030 1.00 0.00 H new ATOM 0 HA LYS A 28 12.016 -7.314 -7.670 1.00 0.00 H new ATOM 0 HB2 LYS A 28 12.378 -4.865 -9.474 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.987 -6.498 -9.975 1.00 0.00 H new ATOM 0 HG2 LYS A 28 10.157 -4.714 -8.271 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.971 -4.972 -9.995 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.707 -7.467 -9.563 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.811 -7.158 -7.841 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.438 -7.266 -8.419 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.810 -5.595 -8.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.052 -5.066 -10.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.340 -5.918 -10.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.859 -6.699 -10.476 1.00 0.00 H new TER 437 LYS A 28