USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 245 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 12 MET CE :methyl 173:sc= 0 (180deg=-0.0357) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0472 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -11.8! C(o=-12!,f=-3.6!) USER MOD Single : A 25 GLN : amide:sc= -1.36 K(o=-1.4,f=-4.9!) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 32 N ASP A 3 3.583 -3.557 8.319 1.00 0.00 N ATOM 33 CA ASP A 3 4.558 -2.766 7.519 1.00 0.00 C ATOM 34 C ASP A 3 5.530 -3.727 6.833 1.00 0.00 C ATOM 35 O ASP A 3 5.990 -3.483 5.735 1.00 0.00 O ATOM 36 CB ASP A 3 5.331 -1.820 8.439 1.00 0.00 C ATOM 37 CG ASP A 3 4.362 -0.817 9.068 1.00 0.00 C ATOM 38 OD1 ASP A 3 3.276 -0.658 8.534 1.00 0.00 O ATOM 39 OD2 ASP A 3 4.722 -0.224 10.072 1.00 0.00 O ATOM 0 HA ASP A 3 4.030 -2.178 6.769 1.00 0.00 H new ATOM 0 HB2 ASP A 3 5.840 -2.388 9.218 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.100 -1.294 7.874 1.00 0.00 H new ATOM 44 N GLU A 4 5.839 -4.823 7.471 1.00 0.00 N ATOM 45 CA GLU A 4 6.767 -5.808 6.851 1.00 0.00 C ATOM 46 C GLU A 4 6.072 -6.463 5.658 1.00 0.00 C ATOM 47 O GLU A 4 6.594 -6.494 4.561 1.00 0.00 O ATOM 48 CB GLU A 4 7.135 -6.881 7.878 1.00 0.00 C ATOM 49 CG GLU A 4 8.307 -7.712 7.352 1.00 0.00 C ATOM 50 CD GLU A 4 8.604 -8.851 8.328 1.00 0.00 C ATOM 51 OE1 GLU A 4 7.893 -8.962 9.312 1.00 0.00 O ATOM 52 OE2 GLU A 4 9.540 -9.593 8.075 1.00 0.00 O ATOM 0 H GLU A 4 5.489 -5.078 8.394 1.00 0.00 H new ATOM 0 HA GLU A 4 7.673 -5.302 6.519 1.00 0.00 H new ATOM 0 HB2 GLU A 4 7.403 -6.415 8.826 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.277 -7.525 8.070 1.00 0.00 H new ATOM 0 HG2 GLU A 4 8.068 -8.115 6.368 1.00 0.00 H new ATOM 0 HG3 GLU A 4 9.189 -7.082 7.233 1.00 0.00 H new ATOM 59 N ASP A 5 4.893 -6.980 5.864 1.00 0.00 N ATOM 60 CA ASP A 5 4.158 -7.632 4.745 1.00 0.00 C ATOM 61 C ASP A 5 3.728 -6.563 3.737 1.00 0.00 C ATOM 62 O ASP A 5 3.800 -6.758 2.539 1.00 0.00 O ATOM 63 CB ASP A 5 2.918 -8.341 5.293 1.00 0.00 C ATOM 64 CG ASP A 5 2.405 -9.347 4.260 1.00 0.00 C ATOM 65 OD1 ASP A 5 3.006 -9.439 3.202 1.00 0.00 O ATOM 66 OD2 ASP A 5 1.421 -10.008 4.545 1.00 0.00 O ATOM 0 H ASP A 5 4.406 -6.979 6.760 1.00 0.00 H new ATOM 0 HA ASP A 5 4.805 -8.360 4.256 1.00 0.00 H new ATOM 0 HB2 ASP A 5 3.161 -8.852 6.225 1.00 0.00 H new ATOM 0 HB3 ASP A 5 2.141 -7.612 5.523 1.00 0.00 H new ATOM 71 N PHE A 6 3.280 -5.435 4.215 1.00 0.00 N ATOM 72 CA PHE A 6 2.853 -4.347 3.292 1.00 0.00 C ATOM 73 C PHE A 6 3.969 -4.048 2.288 1.00 0.00 C ATOM 74 O PHE A 6 3.786 -4.149 1.091 1.00 0.00 O ATOM 75 CB PHE A 6 2.554 -3.085 4.105 1.00 0.00 C ATOM 76 CG PHE A 6 2.160 -1.965 3.171 1.00 0.00 C ATOM 77 CD1 PHE A 6 3.145 -1.169 2.575 1.00 0.00 C ATOM 78 CD2 PHE A 6 0.807 -1.722 2.904 1.00 0.00 C ATOM 79 CE1 PHE A 6 2.778 -0.131 1.711 1.00 0.00 C ATOM 80 CE2 PHE A 6 0.440 -0.683 2.039 1.00 0.00 C ATOM 81 CZ PHE A 6 1.425 0.113 1.443 1.00 0.00 C ATOM 0 H PHE A 6 3.191 -5.220 5.208 1.00 0.00 H new ATOM 0 HA PHE A 6 1.959 -4.662 2.753 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.751 -3.279 4.816 1.00 0.00 H new ATOM 0 HB3 PHE A 6 3.431 -2.797 4.685 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.188 -1.356 2.782 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.047 -2.335 3.365 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.538 0.482 1.251 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -0.603 -0.496 1.832 1.00 0.00 H new ATOM 0 HZ PHE A 6 1.142 0.915 0.777 1.00 0.00 H new ATOM 91 N ARG A 7 5.122 -3.673 2.766 1.00 0.00 N ATOM 92 CA ARG A 7 6.246 -3.345 1.844 1.00 0.00 C ATOM 93 C ARG A 7 6.439 -4.479 0.831 1.00 0.00 C ATOM 94 O ARG A 7 6.772 -4.249 -0.316 1.00 0.00 O ATOM 95 CB ARG A 7 7.531 -3.160 2.656 1.00 0.00 C ATOM 96 CG ARG A 7 8.687 -2.811 1.718 1.00 0.00 C ATOM 97 CD ARG A 7 9.904 -2.391 2.541 1.00 0.00 C ATOM 98 NE ARG A 7 10.440 -3.577 3.269 1.00 0.00 N ATOM 99 CZ ARG A 7 11.631 -3.534 3.801 1.00 0.00 C ATOM 100 NH1 ARG A 7 12.352 -2.452 3.704 1.00 0.00 N ATOM 101 NH2 ARG A 7 12.098 -4.576 4.434 1.00 0.00 N ATOM 0 H ARG A 7 5.336 -3.579 3.759 1.00 0.00 H new ATOM 0 HA ARG A 7 6.015 -2.424 1.308 1.00 0.00 H new ATOM 0 HB2 ARG A 7 7.396 -2.368 3.393 1.00 0.00 H new ATOM 0 HB3 ARG A 7 7.759 -4.073 3.207 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.935 -3.670 1.095 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.393 -2.004 1.046 1.00 0.00 H new ATOM 0 HD2 ARG A 7 10.671 -1.973 1.889 1.00 0.00 H new ATOM 0 HD3 ARG A 7 9.627 -1.610 3.249 1.00 0.00 H new ATOM 0 HE ARG A 7 9.875 -4.422 3.351 1.00 0.00 H new ATOM 0 HH11 ARG A 7 11.985 -1.637 3.212 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.283 -2.420 4.120 1.00 0.00 H new ATOM 0 HH21 ARG A 7 11.532 -5.421 4.512 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.029 -4.545 4.851 1.00 0.00 H new ATOM 115 N ALA A 8 6.244 -5.698 1.246 1.00 0.00 N ATOM 116 CA ALA A 8 6.412 -6.846 0.307 1.00 0.00 C ATOM 117 C ALA A 8 5.293 -6.846 -0.739 1.00 0.00 C ATOM 118 O ALA A 8 5.461 -7.336 -1.837 1.00 0.00 O ATOM 119 CB ALA A 8 6.355 -8.154 1.099 1.00 0.00 C ATOM 0 H ALA A 8 5.975 -5.952 2.197 1.00 0.00 H new ATOM 0 HA ALA A 8 7.373 -6.752 -0.199 1.00 0.00 H new ATOM 0 HB1 ALA A 8 6.477 -8.997 0.419 1.00 0.00 H new ATOM 0 HB2 ALA A 8 7.155 -8.166 1.839 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.392 -8.232 1.604 1.00 0.00 H new ATOM 125 N VAL A 9 4.144 -6.326 -0.400 1.00 0.00 N ATOM 126 CA VAL A 9 3.012 -6.327 -1.374 1.00 0.00 C ATOM 127 C VAL A 9 3.232 -5.293 -2.484 1.00 0.00 C ATOM 128 O VAL A 9 3.106 -5.599 -3.653 1.00 0.00 O ATOM 129 CB VAL A 9 1.710 -6.001 -0.638 1.00 0.00 C ATOM 130 CG1 VAL A 9 0.577 -5.854 -1.655 1.00 0.00 C ATOM 131 CG2 VAL A 9 1.376 -7.135 0.334 1.00 0.00 C ATOM 0 H VAL A 9 3.940 -5.902 0.505 1.00 0.00 H new ATOM 0 HA VAL A 9 2.955 -7.316 -1.829 1.00 0.00 H new ATOM 0 HB VAL A 9 1.828 -5.070 -0.084 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.352 -5.622 -1.134 1.00 0.00 H new ATOM 0 HG12 VAL A 9 0.814 -5.049 -2.350 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.460 -6.787 -2.207 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.449 -6.903 0.858 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.257 -8.066 -0.220 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.184 -7.244 1.057 1.00 0.00 H new ATOM 161 N GLY A 11 6.057 -3.263 -2.567 1.00 0.00 N ATOM 162 CA GLY A 11 7.518 -3.048 -2.758 1.00 0.00 C ATOM 163 C GLY A 11 7.914 -1.672 -2.222 1.00 0.00 C ATOM 164 O GLY A 11 8.977 -1.163 -2.519 1.00 0.00 O ATOM 0 HA2 GLY A 11 8.080 -3.825 -2.240 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.771 -3.123 -3.816 1.00 0.00 H new ATOM 168 N MET A 12 7.071 -1.066 -1.432 1.00 0.00 N ATOM 169 CA MET A 12 7.406 0.277 -0.880 1.00 0.00 C ATOM 170 C MET A 12 6.731 0.449 0.484 1.00 0.00 C ATOM 171 O MET A 12 5.735 -0.182 0.778 1.00 0.00 O ATOM 172 CB MET A 12 6.911 1.364 -1.837 1.00 0.00 C ATOM 173 CG MET A 12 5.531 0.981 -2.374 1.00 0.00 C ATOM 174 SD MET A 12 4.909 2.302 -3.443 1.00 0.00 S ATOM 175 CE MET A 12 5.767 1.795 -4.953 1.00 0.00 C ATOM 0 H MET A 12 6.167 -1.441 -1.145 1.00 0.00 H new ATOM 0 HA MET A 12 8.487 0.363 -0.765 1.00 0.00 H new ATOM 0 HB2 MET A 12 6.859 2.322 -1.320 1.00 0.00 H new ATOM 0 HB3 MET A 12 7.613 1.485 -2.662 1.00 0.00 H new ATOM 0 HG2 MET A 12 5.593 0.047 -2.932 1.00 0.00 H new ATOM 0 HG3 MET A 12 4.841 0.813 -1.547 1.00 0.00 H new ATOM 0 HE1 MET A 12 5.427 2.408 -5.788 1.00 0.00 H new ATOM 0 HE2 MET A 12 6.841 1.924 -4.822 1.00 0.00 H new ATOM 0 HE3 MET A 12 5.550 0.747 -5.160 1.00 0.00 H new ATOM 185 N THR A 13 7.268 1.296 1.319 1.00 0.00 N ATOM 186 CA THR A 13 6.662 1.503 2.665 1.00 0.00 C ATOM 187 C THR A 13 5.354 2.283 2.524 1.00 0.00 C ATOM 188 O THR A 13 5.143 2.991 1.561 1.00 0.00 O ATOM 189 CB THR A 13 7.632 2.298 3.542 1.00 0.00 C ATOM 190 OG1 THR A 13 8.237 3.321 2.763 1.00 0.00 O ATOM 191 CG2 THR A 13 8.713 1.366 4.092 1.00 0.00 C ATOM 0 H THR A 13 8.100 1.854 1.127 1.00 0.00 H new ATOM 0 HA THR A 13 6.461 0.535 3.124 1.00 0.00 H new ATOM 0 HB THR A 13 7.087 2.745 4.374 1.00 0.00 H new ATOM 0 HG1 THR A 13 8.858 3.834 3.322 1.00 0.00 H new ATOM 0 HG21 THR A 13 9.402 1.936 4.716 1.00 0.00 H new ATOM 0 HG22 THR A 13 8.248 0.581 4.688 1.00 0.00 H new ATOM 0 HG23 THR A 13 9.261 0.916 3.264 1.00 0.00 H new ATOM 199 N ARG A 14 4.474 2.162 3.481 1.00 0.00 N ATOM 200 CA ARG A 14 3.183 2.901 3.404 1.00 0.00 C ATOM 201 C ARG A 14 3.461 4.394 3.206 1.00 0.00 C ATOM 202 O ARG A 14 2.670 5.107 2.620 1.00 0.00 O ATOM 203 CB ARG A 14 2.394 2.698 4.701 1.00 0.00 C ATOM 204 CG ARG A 14 2.033 1.218 4.857 1.00 0.00 C ATOM 205 CD ARG A 14 0.965 1.068 5.947 1.00 0.00 C ATOM 206 NE ARG A 14 -0.327 1.611 5.438 1.00 0.00 N ATOM 207 CZ ARG A 14 -1.439 1.394 6.092 1.00 0.00 C ATOM 208 NH1 ARG A 14 -1.430 0.673 7.181 1.00 0.00 N ATOM 209 NH2 ARG A 14 -2.560 1.901 5.657 1.00 0.00 N ATOM 0 H ARG A 14 4.594 1.583 4.312 1.00 0.00 H new ATOM 0 HA ARG A 14 2.601 2.523 2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 14 2.986 3.030 5.554 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.488 3.304 4.686 1.00 0.00 H new ATOM 0 HG2 ARG A 14 1.663 0.821 3.912 1.00 0.00 H new ATOM 0 HG3 ARG A 14 2.920 0.641 5.119 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.851 0.019 6.221 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.269 1.601 6.848 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.344 2.155 4.575 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.554 0.278 7.524 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -2.299 0.505 7.689 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.569 2.466 4.808 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -3.428 1.732 6.166 1.00 0.00 H new ATOM 223 N SER A 15 4.579 4.874 3.682 1.00 0.00 N ATOM 224 CA SER A 15 4.885 6.325 3.527 1.00 0.00 C ATOM 225 C SER A 15 4.981 6.656 2.038 1.00 0.00 C ATOM 226 O SER A 15 4.415 7.623 1.567 1.00 0.00 O ATOM 227 CB SER A 15 6.213 6.651 4.212 1.00 0.00 C ATOM 228 OG SER A 15 6.170 6.199 5.558 1.00 0.00 O ATOM 0 H SER A 15 5.290 4.327 4.169 1.00 0.00 H new ATOM 0 HA SER A 15 4.094 6.917 3.987 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.036 6.172 3.682 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.397 7.725 4.183 1.00 0.00 H new ATOM 0 HG SER A 15 7.020 6.405 6.000 1.00 0.00 H new ATOM 234 N ALA A 16 5.686 5.853 1.291 1.00 0.00 N ATOM 235 CA ALA A 16 5.824 6.120 -0.167 1.00 0.00 C ATOM 236 C ALA A 16 4.516 5.747 -0.868 1.00 0.00 C ATOM 237 O ALA A 16 4.015 6.477 -1.699 1.00 0.00 O ATOM 238 CB ALA A 16 6.966 5.277 -0.734 1.00 0.00 C ATOM 0 H ALA A 16 6.173 5.023 1.628 1.00 0.00 H new ATOM 0 HA ALA A 16 6.041 7.176 -0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.067 5.472 -1.802 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.896 5.537 -0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.751 4.220 -0.577 1.00 0.00 H new ATOM 244 N PHE A 17 3.957 4.616 -0.532 1.00 0.00 N ATOM 245 CA PHE A 17 2.683 4.192 -1.177 1.00 0.00 C ATOM 246 C PHE A 17 1.629 5.282 -0.968 1.00 0.00 C ATOM 247 O PHE A 17 0.779 5.507 -1.806 1.00 0.00 O ATOM 248 CB PHE A 17 2.199 2.883 -0.548 1.00 0.00 C ATOM 249 CG PHE A 17 1.063 2.319 -1.370 1.00 0.00 C ATOM 250 CD1 PHE A 17 1.321 1.755 -2.625 1.00 0.00 C ATOM 251 CD2 PHE A 17 -0.246 2.359 -0.875 1.00 0.00 C ATOM 252 CE1 PHE A 17 0.269 1.233 -3.387 1.00 0.00 C ATOM 253 CE2 PHE A 17 -1.298 1.837 -1.637 1.00 0.00 C ATOM 254 CZ PHE A 17 -1.040 1.272 -2.893 1.00 0.00 C ATOM 0 H PHE A 17 4.328 3.967 0.162 1.00 0.00 H new ATOM 0 HA PHE A 17 2.846 4.038 -2.244 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.018 2.166 -0.500 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.869 3.059 0.476 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.331 1.723 -3.005 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.444 2.792 0.094 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.468 0.800 -4.356 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -2.308 1.870 -1.257 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.851 0.867 -3.480 1.00 0.00 H new ATOM 264 N ALA A 18 1.680 5.963 0.145 1.00 0.00 N ATOM 265 CA ALA A 18 0.681 7.036 0.406 1.00 0.00 C ATOM 266 C ALA A 18 0.794 8.107 -0.683 1.00 0.00 C ATOM 267 O ALA A 18 0.018 9.041 -0.734 1.00 0.00 O ATOM 268 CB ALA A 18 0.959 7.669 1.770 1.00 0.00 C ATOM 0 H ALA A 18 2.370 5.822 0.883 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.323 6.611 0.400 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.228 8.455 1.962 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.886 6.907 2.546 1.00 0.00 H new ATOM 0 HB3 ALA A 18 1.962 8.097 1.775 1.00 0.00 H new ATOM 274 N ASN A 19 1.762 7.981 -1.549 1.00 0.00 N ATOM 275 CA ASN A 19 1.937 8.990 -2.633 1.00 0.00 C ATOM 276 C ASN A 19 0.767 8.911 -3.624 1.00 0.00 C ATOM 277 O ASN A 19 0.389 9.896 -4.227 1.00 0.00 O ATOM 278 CB ASN A 19 3.246 8.709 -3.375 1.00 0.00 C ATOM 279 CG ASN A 19 3.116 7.405 -4.164 1.00 0.00 C ATOM 280 OD1 ASN A 19 3.501 7.336 -5.314 1.00 0.00 O ATOM 281 ND2 ASN A 19 2.585 6.360 -3.591 1.00 0.00 N ATOM 0 H ASN A 19 2.442 7.220 -1.553 1.00 0.00 H new ATOM 0 HA ASN A 19 1.963 9.987 -2.192 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.478 9.533 -4.050 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.070 8.636 -2.665 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.493 5.486 -4.109 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.261 6.417 -2.625 1.00 0.00 H new ATOM 288 N LEU A 20 0.201 7.748 -3.806 1.00 0.00 N ATOM 289 CA LEU A 20 -0.945 7.607 -4.757 1.00 0.00 C ATOM 290 C LEU A 20 -2.161 8.378 -4.229 1.00 0.00 C ATOM 291 O LEU A 20 -2.328 8.538 -3.039 1.00 0.00 O ATOM 292 CB LEU A 20 -1.312 6.128 -4.886 1.00 0.00 C ATOM 293 CG LEU A 20 -0.045 5.294 -5.076 1.00 0.00 C ATOM 294 CD1 LEU A 20 -0.432 3.846 -5.377 1.00 0.00 C ATOM 295 CD2 LEU A 20 0.767 5.856 -6.246 1.00 0.00 C ATOM 0 H LEU A 20 0.482 6.887 -3.337 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.656 8.008 -5.728 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.846 5.797 -3.995 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -1.984 5.983 -5.732 1.00 0.00 H new ATOM 0 HG LEU A 20 0.555 5.332 -4.166 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.470 3.249 -5.513 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.011 3.444 -4.546 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.031 3.811 -6.287 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.670 5.261 -6.381 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.168 5.818 -7.156 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.042 6.890 -6.035 1.00 0.00 H new ATOM 307 N PRO A 21 -3.011 8.847 -5.110 1.00 0.00 N ATOM 308 CA PRO A 21 -4.242 9.595 -4.717 1.00 0.00 C ATOM 309 C PRO A 21 -4.950 8.951 -3.520 1.00 0.00 C ATOM 310 O PRO A 21 -4.972 7.745 -3.370 1.00 0.00 O ATOM 311 CB PRO A 21 -5.106 9.531 -5.975 1.00 0.00 C ATOM 312 CG PRO A 21 -4.123 9.537 -7.096 1.00 0.00 C ATOM 313 CD PRO A 21 -2.914 8.738 -6.595 1.00 0.00 C ATOM 0 HA PRO A 21 -4.027 10.614 -4.394 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.721 8.631 -5.990 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.784 10.382 -6.036 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.548 9.083 -7.991 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -3.837 10.555 -7.360 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -2.956 7.700 -6.924 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -1.977 9.153 -6.967 1.00 0.00 H new ATOM 321 N LEU A 22 -5.513 9.755 -2.661 1.00 0.00 N ATOM 322 CA LEU A 22 -6.193 9.219 -1.446 1.00 0.00 C ATOM 323 C LEU A 22 -7.284 8.211 -1.831 1.00 0.00 C ATOM 324 O LEU A 22 -7.480 7.216 -1.162 1.00 0.00 O ATOM 325 CB LEU A 22 -6.826 10.382 -0.678 1.00 0.00 C ATOM 326 CG LEU A 22 -7.433 9.869 0.628 1.00 0.00 C ATOM 327 CD1 LEU A 22 -6.320 9.360 1.546 1.00 0.00 C ATOM 328 CD2 LEU A 22 -8.181 11.010 1.321 1.00 0.00 C ATOM 0 H LEU A 22 -5.532 10.771 -2.749 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.456 8.710 -0.825 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.074 11.142 -0.467 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -7.596 10.856 -1.287 1.00 0.00 H new ATOM 0 HG LEU A 22 -8.125 9.055 0.412 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.754 8.995 2.477 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.784 8.549 1.053 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.627 10.173 1.764 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -8.615 10.647 2.253 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.487 11.822 1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -8.975 11.374 0.668 1.00 0.00 H new ATOM 340 N TRP A 23 -8.007 8.467 -2.885 1.00 0.00 N ATOM 341 CA TRP A 23 -9.099 7.530 -3.285 1.00 0.00 C ATOM 342 C TRP A 23 -8.524 6.322 -4.032 1.00 0.00 C ATOM 343 O TRP A 23 -9.069 5.236 -3.982 1.00 0.00 O ATOM 344 CB TRP A 23 -10.087 8.268 -4.191 1.00 0.00 C ATOM 345 CG TRP A 23 -9.425 8.595 -5.490 1.00 0.00 C ATOM 346 CD1 TRP A 23 -8.901 9.800 -5.812 1.00 0.00 C ATOM 347 CD2 TRP A 23 -9.208 7.733 -6.643 1.00 0.00 C ATOM 348 NE1 TRP A 23 -8.375 9.732 -7.090 1.00 0.00 N ATOM 349 CE2 TRP A 23 -8.540 8.478 -7.644 1.00 0.00 C ATOM 350 CE3 TRP A 23 -9.523 6.390 -6.916 1.00 0.00 C ATOM 351 CZ2 TRP A 23 -8.196 7.910 -8.871 1.00 0.00 C ATOM 352 CZ3 TRP A 23 -9.178 5.815 -8.150 1.00 0.00 C ATOM 353 CH2 TRP A 23 -8.516 6.573 -9.125 1.00 0.00 C ATOM 0 H TRP A 23 -7.891 9.282 -3.487 1.00 0.00 H new ATOM 0 HA TRP A 23 -9.608 7.175 -2.389 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.968 7.650 -4.365 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -10.429 9.182 -3.705 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.894 10.672 -5.176 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.921 10.512 -7.565 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.034 5.797 -6.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -7.686 8.499 -9.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.424 4.782 -8.349 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.253 6.125 -10.072 1.00 0.00 H new ATOM 364 N ARG A 24 -7.441 6.500 -4.734 1.00 0.00 N ATOM 365 CA ARG A 24 -6.858 5.367 -5.514 1.00 0.00 C ATOM 366 C ARG A 24 -6.239 4.327 -4.576 1.00 0.00 C ATOM 367 O ARG A 24 -6.458 3.141 -4.726 1.00 0.00 O ATOM 368 CB ARG A 24 -5.775 5.898 -6.453 1.00 0.00 C ATOM 369 CG ARG A 24 -5.261 4.755 -7.330 1.00 0.00 C ATOM 370 CD ARG A 24 -4.260 5.301 -8.349 1.00 0.00 C ATOM 371 NE ARG A 24 -2.891 4.825 -8.007 1.00 0.00 N ATOM 372 CZ ARG A 24 -1.940 4.885 -8.899 1.00 0.00 C ATOM 373 NH1 ARG A 24 -2.198 5.330 -10.098 1.00 0.00 N ATOM 374 NH2 ARG A 24 -0.734 4.492 -8.593 1.00 0.00 N ATOM 0 H ARG A 24 -6.932 7.381 -4.803 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.656 4.896 -6.089 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -6.177 6.697 -7.076 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.955 6.326 -5.876 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -4.787 3.993 -6.711 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -6.094 4.275 -7.844 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.531 4.972 -9.352 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -4.287 6.391 -8.353 1.00 0.00 H new ATOM 0 HE ARG A 24 -2.697 4.453 -7.077 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.143 5.631 -10.338 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -1.455 5.377 -10.795 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.535 4.138 -7.657 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.010 4.539 -9.290 1.00 0.00 H new ATOM 388 N GLN A 25 -5.455 4.748 -3.622 1.00 0.00 N ATOM 389 CA GLN A 25 -4.816 3.764 -2.700 1.00 0.00 C ATOM 390 C GLN A 25 -5.867 2.778 -2.184 1.00 0.00 C ATOM 391 O GLN A 25 -5.611 1.596 -2.068 1.00 0.00 O ATOM 392 CB GLN A 25 -4.169 4.500 -1.527 1.00 0.00 C ATOM 393 CG GLN A 25 -5.170 5.501 -0.938 1.00 0.00 C ATOM 394 CD GLN A 25 -4.523 6.236 0.237 1.00 0.00 C ATOM 395 OE1 GLN A 25 -4.721 5.873 1.380 1.00 0.00 O ATOM 396 NE2 GLN A 25 -3.752 7.261 0.000 1.00 0.00 N ATOM 0 H GLN A 25 -5.229 5.726 -3.441 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.047 3.212 -3.241 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.859 3.787 -0.763 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.271 5.020 -1.861 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -5.479 6.215 -1.702 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -6.068 4.981 -0.605 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.587 7.564 -0.960 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -3.314 7.760 0.775 1.00 0.00 H new ATOM 405 N GLN A 26 -7.051 3.240 -1.883 1.00 0.00 N ATOM 406 CA GLN A 26 -8.111 2.297 -1.420 1.00 0.00 C ATOM 407 C GLN A 26 -8.484 1.377 -2.583 1.00 0.00 C ATOM 408 O GLN A 26 -8.751 0.205 -2.407 1.00 0.00 O ATOM 409 CB GLN A 26 -9.350 3.078 -0.973 1.00 0.00 C ATOM 410 CG GLN A 26 -9.022 3.888 0.282 1.00 0.00 C ATOM 411 CD GLN A 26 -10.263 4.666 0.729 1.00 0.00 C ATOM 412 OE1 GLN A 26 -11.178 4.871 -0.045 1.00 0.00 O ATOM 413 NE2 GLN A 26 -10.334 5.109 1.955 1.00 0.00 N ATOM 0 H GLN A 26 -7.329 4.220 -1.937 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.740 1.713 -0.578 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -9.680 3.743 -1.771 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -10.172 2.391 -0.770 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.690 3.224 1.080 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.202 4.577 0.079 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.567 4.937 2.605 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.157 5.627 2.263 1.00 0.00 H new ATOM 422 N ASN A 27 -8.494 1.907 -3.776 1.00 0.00 N ATOM 423 CA ASN A 27 -8.833 1.078 -4.966 1.00 0.00 C ATOM 424 C ASN A 27 -7.798 -0.042 -5.120 1.00 0.00 C ATOM 425 O ASN A 27 -8.138 -1.203 -5.231 1.00 0.00 O ATOM 426 CB ASN A 27 -8.815 1.964 -6.215 1.00 0.00 C ATOM 427 CG ASN A 27 -9.366 1.184 -7.411 1.00 0.00 C ATOM 428 OD1 ASN A 27 -8.623 0.784 -8.285 1.00 0.00 O ATOM 429 ND2 ASN A 27 -10.648 0.947 -7.486 1.00 0.00 N ATOM 0 H ASN A 27 -8.281 2.884 -3.978 1.00 0.00 H new ATOM 0 HA ASN A 27 -9.823 0.640 -4.839 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.413 2.859 -6.046 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.798 2.295 -6.423 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.025 0.426 -8.278 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.272 1.283 -6.753 1.00 0.00 H new ATOM 436 N LEU A 28 -6.539 0.301 -5.132 1.00 0.00 N ATOM 437 CA LEU A 28 -5.479 -0.739 -5.272 1.00 0.00 C ATOM 438 C LEU A 28 -5.416 -1.606 -4.012 1.00 0.00 C ATOM 439 O LEU A 28 -5.080 -2.772 -4.069 1.00 0.00 O ATOM 440 CB LEU A 28 -4.121 -0.059 -5.463 1.00 0.00 C ATOM 441 CG LEU A 28 -4.185 0.929 -6.629 1.00 0.00 C ATOM 442 CD1 LEU A 28 -2.790 1.508 -6.875 1.00 0.00 C ATOM 443 CD2 LEU A 28 -4.662 0.202 -7.888 1.00 0.00 C ATOM 0 H LEU A 28 -6.197 1.259 -5.051 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.716 -1.364 -6.133 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.836 0.463 -4.550 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.354 -0.809 -5.654 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.880 1.734 -6.389 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.830 2.213 -7.705 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.446 2.023 -5.978 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.099 0.701 -7.117 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.708 0.906 -8.719 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.966 -0.601 -8.130 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.653 -0.217 -7.713 1.00 0.00 H new ATOM 455 N ARG A 29 -5.710 -1.047 -2.871 1.00 0.00 N ATOM 456 CA ARG A 29 -5.650 -1.849 -1.614 1.00 0.00 C ATOM 457 C ARG A 29 -6.902 -2.721 -1.473 1.00 0.00 C ATOM 458 O ARG A 29 -6.814 -3.883 -1.129 1.00 0.00 O ATOM 459 CB ARG A 29 -5.534 -0.905 -0.415 1.00 0.00 C ATOM 460 CG ARG A 29 -4.119 -0.320 -0.370 1.00 0.00 C ATOM 461 CD ARG A 29 -4.000 0.644 0.812 1.00 0.00 C ATOM 462 NE ARG A 29 -5.012 1.727 0.669 1.00 0.00 N ATOM 463 CZ ARG A 29 -5.293 2.499 1.683 1.00 0.00 C ATOM 464 NH1 ARG A 29 -4.690 2.324 2.827 1.00 0.00 N ATOM 465 NH2 ARG A 29 -6.181 3.446 1.550 1.00 0.00 N ATOM 0 H ARG A 29 -5.988 -0.073 -2.753 1.00 0.00 H new ATOM 0 HA ARG A 29 -4.778 -2.502 -1.651 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -6.269 -0.104 -0.495 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -5.748 -1.443 0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.386 -1.121 -0.274 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.901 0.202 -1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -4.153 0.109 1.749 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.997 1.070 0.849 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.486 1.866 -0.223 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -3.997 1.582 2.930 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -4.911 2.929 3.618 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -6.653 3.581 0.656 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -6.403 4.051 2.340 1.00 0.00 H new ATOM 479 N ARG A 30 -8.064 -2.186 -1.732 1.00 0.00 N ATOM 480 CA ARG A 30 -9.295 -3.019 -1.611 1.00 0.00 C ATOM 481 C ARG A 30 -9.214 -4.175 -2.611 1.00 0.00 C ATOM 482 O ARG A 30 -9.512 -5.308 -2.289 1.00 0.00 O ATOM 483 CB ARG A 30 -10.533 -2.166 -1.899 1.00 0.00 C ATOM 484 CG ARG A 30 -10.809 -1.250 -0.706 1.00 0.00 C ATOM 485 CD ARG A 30 -12.061 -0.414 -0.979 1.00 0.00 C ATOM 486 NE ARG A 30 -11.867 0.371 -2.231 1.00 0.00 N ATOM 487 CZ ARG A 30 -12.889 0.927 -2.819 1.00 0.00 C ATOM 488 NH1 ARG A 30 -14.086 0.792 -2.316 1.00 0.00 N ATOM 489 NH2 ARG A 30 -12.714 1.618 -3.912 1.00 0.00 N ATOM 0 H ARG A 30 -8.214 -1.219 -2.019 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.371 -3.415 -0.598 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -10.377 -1.572 -2.799 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -11.394 -2.807 -2.086 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -10.946 -1.844 0.197 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.954 -0.597 -0.531 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -12.932 -1.063 -1.074 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.254 0.257 -0.142 1.00 0.00 H new ATOM 0 HE ARG A 30 -10.933 0.473 -2.628 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.222 0.251 -1.462 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.885 1.227 -2.777 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.779 1.722 -4.305 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.513 2.054 -4.373 1.00 0.00 H new ATOM 503 N GLU A 31 -8.802 -3.900 -3.819 1.00 0.00 N ATOM 504 CA GLU A 31 -8.673 -4.987 -4.829 1.00 0.00 C ATOM 505 C GLU A 31 -7.598 -5.972 -4.367 1.00 0.00 C ATOM 506 O GLU A 31 -7.505 -7.082 -4.852 1.00 0.00 O ATOM 507 CB GLU A 31 -8.253 -4.388 -6.174 1.00 0.00 C ATOM 508 CG GLU A 31 -9.404 -3.569 -6.761 1.00 0.00 C ATOM 509 CD GLU A 31 -8.979 -2.986 -8.110 1.00 0.00 C ATOM 510 OE1 GLU A 31 -7.809 -3.095 -8.437 1.00 0.00 O ATOM 511 OE2 GLU A 31 -9.831 -2.441 -8.793 1.00 0.00 O ATOM 0 H GLU A 31 -8.549 -2.969 -4.149 1.00 0.00 H new ATOM 0 HA GLU A 31 -9.629 -5.499 -4.938 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -7.375 -3.755 -6.042 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -7.972 -5.183 -6.864 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -10.285 -4.198 -6.886 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -9.680 -2.767 -6.077 1.00 0.00 H new ATOM 518 N ARG A 32 -6.770 -5.562 -3.444 1.00 0.00 N ATOM 519 CA ARG A 32 -5.685 -6.460 -2.956 1.00 0.00 C ATOM 520 C ARG A 32 -6.217 -7.409 -1.876 1.00 0.00 C ATOM 521 O ARG A 32 -5.665 -8.467 -1.647 1.00 0.00 O ATOM 522 CB ARG A 32 -4.554 -5.610 -2.375 1.00 0.00 C ATOM 523 CG ARG A 32 -3.289 -6.460 -2.254 1.00 0.00 C ATOM 524 CD ARG A 32 -2.488 -6.370 -3.552 1.00 0.00 C ATOM 525 NE ARG A 32 -1.525 -7.504 -3.620 1.00 0.00 N ATOM 526 CZ ARG A 32 -0.932 -7.792 -4.747 1.00 0.00 C ATOM 527 NH1 ARG A 32 -1.190 -7.092 -5.817 1.00 0.00 N ATOM 528 NH2 ARG A 32 -0.082 -8.781 -4.803 1.00 0.00 N ATOM 0 H ARG A 32 -6.799 -4.641 -3.006 1.00 0.00 H new ATOM 0 HA ARG A 32 -5.315 -7.055 -3.791 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -4.366 -4.748 -3.016 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -4.840 -5.224 -1.397 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.684 -6.113 -1.416 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.553 -7.497 -2.049 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.160 -6.398 -4.410 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -1.953 -5.421 -3.597 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.329 -8.056 -2.785 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.855 -6.320 -5.773 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.727 -7.317 -6.698 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.119 -9.329 -3.966 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.381 -9.006 -5.683 1.00 0.00 H new ATOM 542 N GLY A 33 -7.281 -7.050 -1.210 1.00 0.00 N ATOM 543 CA GLY A 33 -7.828 -7.948 -0.150 1.00 0.00 C ATOM 544 C GLY A 33 -7.249 -7.559 1.214 1.00 0.00 C ATOM 545 O GLY A 33 -7.566 -8.154 2.224 1.00 0.00 O ATOM 0 H GLY A 33 -7.793 -6.179 -1.352 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.915 -7.877 -0.127 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -7.581 -8.985 -0.377 1.00 0.00 H new