USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 371 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 ARG N :NH3+ -159:sc= -0.0687 (180deg=-0.619) USER MOD Single : A 2 SER OG : rot 180:sc= -0.513 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 178:sc= -0.698 USER MOD Single : A 21 CYS SG : rot 72:sc= 0.0541 USER MOD Single : A 26 LYS NZ :NH3+ 167:sc= -0.0113 (180deg=-0.228) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 41 GLN : amide:sc= -0.0813 X(o=-0.081,f=-0.094) USER MOD Single : A 42 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000222) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.0122 X(o=-0.012,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 7.160 6.079 -2.087 1.00 0.00 N ATOM 2 CA ARG A 1 8.058 5.650 -3.197 1.00 0.00 C ATOM 3 C ARG A 1 7.226 4.980 -4.288 1.00 0.00 C ATOM 4 O ARG A 1 7.254 3.759 -4.456 1.00 0.00 O ATOM 5 CB ARG A 1 9.108 4.679 -2.647 1.00 0.00 C ATOM 6 CG ARG A 1 9.994 5.406 -1.634 1.00 0.00 C ATOM 7 CD ARG A 1 11.041 4.442 -1.069 1.00 0.00 C ATOM 8 NE ARG A 1 12.028 4.092 -2.096 1.00 0.00 N ATOM 9 CZ ARG A 1 11.921 3.021 -2.897 1.00 0.00 C ATOM 10 NH1 ARG A 1 10.885 2.218 -2.859 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.874 2.778 -3.755 1.00 0.00 N ATOM 0 H1 ARG A 1 7.627 6.824 -1.531 1.00 0.00 H new ATOM 0 H2 ARG A 1 6.271 6.448 -2.482 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.954 5.265 -1.473 1.00 0.00 H new ATOM 0 HA ARG A 1 8.567 6.514 -3.625 1.00 0.00 H new ATOM 0 HB2 ARG A 1 8.619 3.828 -2.173 1.00 0.00 H new ATOM 0 HB3 ARG A 1 9.716 4.285 -3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 1 10.487 6.253 -2.111 1.00 0.00 H new ATOM 0 HG3 ARG A 1 9.383 5.807 -0.826 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.542 4.900 -0.216 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.552 3.539 -0.704 1.00 0.00 H new ATOM 0 HE ARG A 1 12.842 4.697 -2.208 1.00 0.00 H new ATOM 0 HH11 ARG A 1 10.124 2.398 -2.204 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.840 1.413 -3.484 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.683 3.398 -3.808 1.00 0.00 H new ATOM 0 HH22 ARG A 1 12.810 1.968 -4.372 1.00 0.00 H new ATOM 25 N SER A 2 6.476 5.790 -5.027 1.00 0.00 N ATOM 26 CA SER A 2 5.630 5.271 -6.096 1.00 0.00 C ATOM 27 C SER A 2 6.466 4.556 -7.152 1.00 0.00 C ATOM 28 O SER A 2 7.623 4.905 -7.386 1.00 0.00 O ATOM 29 CB SER A 2 4.853 6.415 -6.747 1.00 0.00 C ATOM 30 OG SER A 2 5.728 7.156 -7.586 1.00 0.00 O ATOM 0 H SER A 2 6.436 6.802 -4.907 1.00 0.00 H new ATOM 0 HA SER A 2 4.932 4.555 -5.662 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.020 6.020 -7.329 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.428 7.064 -5.981 1.00 0.00 H new ATOM 0 HG SER A 2 5.234 7.890 -8.007 1.00 0.00 H new ATOM 36 N LEU A 3 5.869 3.553 -7.787 1.00 0.00 N ATOM 37 CA LEU A 3 6.538 2.820 -8.859 1.00 0.00 C ATOM 38 C LEU A 3 6.870 3.727 -10.047 1.00 0.00 C ATOM 39 O LEU A 3 7.855 3.501 -10.749 1.00 0.00 O ATOM 40 CB LEU A 3 5.646 1.672 -9.338 1.00 0.00 C ATOM 41 CG LEU A 3 5.318 0.740 -8.168 1.00 0.00 C ATOM 42 CD1 LEU A 3 4.329 -0.331 -8.632 1.00 0.00 C ATOM 43 CD2 LEU A 3 6.599 0.064 -7.676 1.00 0.00 C ATOM 0 H LEU A 3 4.925 3.228 -7.579 1.00 0.00 H new ATOM 0 HA LEU A 3 7.473 2.430 -8.456 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.726 2.070 -9.766 1.00 0.00 H new ATOM 0 HB3 LEU A 3 6.150 1.114 -10.128 1.00 0.00 H new ATOM 0 HG LEU A 3 4.877 1.320 -7.357 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.095 -0.995 -7.800 1.00 0.00 H new ATOM 0 HD12 LEU A 3 3.414 0.146 -8.984 1.00 0.00 H new ATOM 0 HD13 LEU A 3 4.772 -0.908 -9.443 1.00 0.00 H new ATOM 0 HD21 LEU A 3 6.364 -0.599 -6.843 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.040 -0.515 -8.488 1.00 0.00 H new ATOM 0 HD23 LEU A 3 7.308 0.824 -7.346 1.00 0.00 H new ATOM 55 N LEU A 4 6.050 4.752 -10.270 1.00 0.00 N ATOM 56 CA LEU A 4 6.210 5.621 -11.431 1.00 0.00 C ATOM 57 C LEU A 4 7.595 6.264 -11.468 1.00 0.00 C ATOM 58 O LEU A 4 8.139 6.506 -12.547 1.00 0.00 O ATOM 59 CB LEU A 4 5.144 6.721 -11.410 1.00 0.00 C ATOM 60 CG LEU A 4 3.745 6.099 -11.378 1.00 0.00 C ATOM 61 CD1 LEU A 4 2.699 7.208 -11.255 1.00 0.00 C ATOM 62 CD2 LEU A 4 3.497 5.316 -12.670 1.00 0.00 C ATOM 0 H LEU A 4 5.269 5.000 -9.662 1.00 0.00 H new ATOM 0 HA LEU A 4 6.095 5.004 -12.322 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.286 7.359 -10.538 1.00 0.00 H new ATOM 0 HB3 LEU A 4 5.248 7.356 -12.290 1.00 0.00 H new ATOM 0 HG LEU A 4 3.671 5.425 -10.525 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.702 6.767 -11.232 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.869 7.768 -10.336 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.779 7.880 -12.110 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.500 4.875 -12.643 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.573 5.989 -13.524 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.241 4.525 -12.765 1.00 0.00 H new ATOM 74 N GLU A 5 8.165 6.540 -10.298 1.00 0.00 N ATOM 75 CA GLU A 5 9.460 7.209 -10.235 1.00 0.00 C ATOM 76 C GLU A 5 10.512 6.384 -10.971 1.00 0.00 C ATOM 77 O GLU A 5 11.325 6.922 -11.722 1.00 0.00 O ATOM 78 CB GLU A 5 9.884 7.399 -8.778 1.00 0.00 C ATOM 79 CG GLU A 5 8.886 8.321 -8.069 1.00 0.00 C ATOM 80 CD GLU A 5 9.308 8.614 -6.626 1.00 0.00 C ATOM 81 OE1 GLU A 5 10.221 7.970 -6.127 1.00 0.00 O ATOM 82 OE2 GLU A 5 8.705 9.491 -6.031 1.00 0.00 O ATOM 0 H GLU A 5 7.756 6.314 -9.391 1.00 0.00 H new ATOM 0 HA GLU A 5 9.372 8.185 -10.712 1.00 0.00 H new ATOM 0 HB2 GLU A 5 9.926 6.434 -8.272 1.00 0.00 H new ATOM 0 HB3 GLU A 5 10.885 7.827 -8.733 1.00 0.00 H new ATOM 0 HG2 GLU A 5 8.802 9.258 -8.620 1.00 0.00 H new ATOM 0 HG3 GLU A 5 7.899 7.859 -8.072 1.00 0.00 H new ATOM 89 N GLY A 6 10.487 5.075 -10.746 1.00 0.00 N ATOM 90 CA GLY A 6 11.354 4.156 -11.481 1.00 0.00 C ATOM 91 C GLY A 6 12.765 4.070 -10.900 1.00 0.00 C ATOM 92 O GLY A 6 13.357 2.991 -10.869 1.00 0.00 O ATOM 0 H GLY A 6 9.878 4.625 -10.062 1.00 0.00 H new ATOM 0 HA2 GLY A 6 10.905 3.163 -11.479 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.415 4.476 -12.521 1.00 0.00 H new ATOM 96 N GLU A 7 13.311 5.195 -10.442 1.00 0.00 N ATOM 97 CA GLU A 7 14.696 5.231 -9.975 1.00 0.00 C ATOM 98 C GLU A 7 14.768 5.340 -8.455 1.00 0.00 C ATOM 99 O GLU A 7 13.936 5.995 -7.827 1.00 0.00 O ATOM 100 CB GLU A 7 15.419 6.425 -10.603 1.00 0.00 C ATOM 101 CG GLU A 7 16.914 6.355 -10.270 1.00 0.00 C ATOM 102 CD GLU A 7 17.679 7.573 -10.799 1.00 0.00 C ATOM 103 OE1 GLU A 7 17.067 8.458 -11.381 1.00 0.00 O ATOM 104 OE2 GLU A 7 18.883 7.603 -10.611 1.00 0.00 O ATOM 0 H GLU A 7 12.820 6.087 -10.384 1.00 0.00 H new ATOM 0 HA GLU A 7 15.177 4.300 -10.275 1.00 0.00 H new ATOM 0 HB2 GLU A 7 15.276 6.422 -11.684 1.00 0.00 H new ATOM 0 HB3 GLU A 7 14.996 7.357 -10.228 1.00 0.00 H new ATOM 0 HG2 GLU A 7 17.042 6.288 -9.190 1.00 0.00 H new ATOM 0 HG3 GLU A 7 17.338 5.447 -10.698 1.00 0.00 H new ATOM 111 N ILE A 8 15.773 4.689 -7.874 1.00 0.00 N ATOM 112 CA ILE A 8 16.000 4.751 -6.433 1.00 0.00 C ATOM 113 C ILE A 8 17.260 5.584 -6.161 1.00 0.00 C ATOM 114 O ILE A 8 18.231 5.459 -6.909 1.00 0.00 O ATOM 115 CB ILE A 8 16.164 3.326 -5.887 1.00 0.00 C ATOM 116 CG1 ILE A 8 16.360 3.376 -4.370 1.00 0.00 C ATOM 117 CG2 ILE A 8 17.368 2.641 -6.546 1.00 0.00 C ATOM 118 CD1 ILE A 8 16.390 1.956 -3.799 1.00 0.00 C ATOM 0 H ILE A 8 16.444 4.112 -8.380 1.00 0.00 H new ATOM 0 HA ILE A 8 15.152 5.221 -5.935 1.00 0.00 H new ATOM 0 HB ILE A 8 15.266 2.753 -6.116 1.00 0.00 H new ATOM 0 HG12 ILE A 8 17.290 3.892 -4.132 1.00 0.00 H new ATOM 0 HG13 ILE A 8 15.553 3.945 -3.909 1.00 0.00 H new ATOM 0 HG21 ILE A 8 17.474 1.631 -6.150 1.00 0.00 H new ATOM 0 HG22 ILE A 8 17.215 2.594 -7.624 1.00 0.00 H new ATOM 0 HG23 ILE A 8 18.272 3.211 -6.333 1.00 0.00 H new ATOM 0 HD11 ILE A 8 16.530 2.001 -2.719 1.00 0.00 H new ATOM 0 HD12 ILE A 8 15.449 1.454 -4.022 1.00 0.00 H new ATOM 0 HD13 ILE A 8 17.213 1.400 -4.249 1.00 0.00 H new ATOM 130 N PRO A 9 17.289 6.414 -5.138 1.00 0.00 N ATOM 131 CA PRO A 9 18.465 7.297 -4.887 1.00 0.00 C ATOM 132 C PRO A 9 19.558 6.602 -4.080 1.00 0.00 C ATOM 133 O PRO A 9 19.612 6.725 -2.856 1.00 0.00 O ATOM 134 CB PRO A 9 17.869 8.470 -4.110 1.00 0.00 C ATOM 135 CG PRO A 9 16.683 7.919 -3.389 1.00 0.00 C ATOM 136 CD PRO A 9 16.266 6.625 -4.096 1.00 0.00 C ATOM 0 HA PRO A 9 18.957 7.595 -5.813 1.00 0.00 H new ATOM 0 HB2 PRO A 9 18.594 8.884 -3.410 1.00 0.00 H new ATOM 0 HB3 PRO A 9 17.578 9.277 -4.782 1.00 0.00 H new ATOM 0 HG2 PRO A 9 16.928 7.722 -2.345 1.00 0.00 H new ATOM 0 HG3 PRO A 9 15.864 8.638 -3.394 1.00 0.00 H new ATOM 0 HD2 PRO A 9 16.233 5.787 -3.399 1.00 0.00 H new ATOM 0 HD3 PRO A 9 15.271 6.716 -4.532 1.00 0.00 H new ATOM 144 N PHE A 10 20.426 5.871 -4.774 1.00 0.00 N ATOM 145 CA PHE A 10 21.545 5.204 -4.116 1.00 0.00 C ATOM 146 C PHE A 10 21.037 4.258 -3.023 1.00 0.00 C ATOM 147 O PHE A 10 20.894 4.681 -1.873 1.00 0.00 O ATOM 148 CB PHE A 10 22.474 6.249 -3.493 1.00 0.00 C ATOM 149 CG PHE A 10 23.072 7.200 -4.503 1.00 0.00 C ATOM 150 CD1 PHE A 10 23.992 6.731 -5.448 1.00 0.00 C ATOM 151 CD2 PHE A 10 22.709 8.552 -4.492 1.00 0.00 C ATOM 152 CE1 PHE A 10 24.546 7.613 -6.384 1.00 0.00 C ATOM 153 CE2 PHE A 10 23.263 9.434 -5.427 1.00 0.00 C ATOM 154 CZ PHE A 10 24.182 8.965 -6.372 1.00 0.00 C ATOM 0 H PHE A 10 20.377 5.726 -5.783 1.00 0.00 H new ATOM 0 HA PHE A 10 22.091 4.624 -4.860 1.00 0.00 H new ATOM 0 HB2 PHE A 10 21.918 6.822 -2.751 1.00 0.00 H new ATOM 0 HB3 PHE A 10 23.279 5.739 -2.964 1.00 0.00 H new ATOM 0 HD1 PHE A 10 24.275 5.689 -5.455 1.00 0.00 H new ATOM 0 HD2 PHE A 10 22.001 8.915 -3.762 1.00 0.00 H new ATOM 0 HE1 PHE A 10 25.254 7.251 -7.115 1.00 0.00 H new ATOM 0 HE2 PHE A 10 22.981 10.477 -5.419 1.00 0.00 H new ATOM 0 HZ PHE A 10 24.611 9.646 -7.092 1.00 0.00 H new ATOM 164 N PRO A 11 20.758 3.007 -3.333 1.00 0.00 N ATOM 165 CA PRO A 11 20.224 2.055 -2.311 1.00 0.00 C ATOM 166 C PRO A 11 21.088 2.041 -1.044 1.00 0.00 C ATOM 167 O PRO A 11 22.315 2.101 -1.146 1.00 0.00 O ATOM 168 CB PRO A 11 20.259 0.691 -3.003 1.00 0.00 C ATOM 169 CG PRO A 11 20.219 0.985 -4.463 1.00 0.00 C ATOM 170 CD PRO A 11 20.887 2.346 -4.650 1.00 0.00 C ATOM 0 HA PRO A 11 19.223 2.335 -1.982 1.00 0.00 H new ATOM 0 HB2 PRO A 11 21.161 0.140 -2.738 1.00 0.00 H new ATOM 0 HB3 PRO A 11 19.410 0.077 -2.703 1.00 0.00 H new ATOM 0 HG2 PRO A 11 20.743 0.215 -5.028 1.00 0.00 H new ATOM 0 HG3 PRO A 11 19.192 1.004 -4.827 1.00 0.00 H new ATOM 0 HD2 PRO A 11 21.932 2.238 -4.939 1.00 0.00 H new ATOM 0 HD3 PRO A 11 20.397 2.924 -5.434 1.00 0.00 H new ATOM 178 N PRO A 12 20.505 1.912 0.132 1.00 0.00 N ATOM 179 CA PRO A 12 21.289 2.013 1.401 1.00 0.00 C ATOM 180 C PRO A 12 22.324 0.900 1.529 1.00 0.00 C ATOM 181 O PRO A 12 23.524 1.160 1.567 1.00 0.00 O ATOM 182 CB PRO A 12 20.240 1.921 2.514 1.00 0.00 C ATOM 183 CG PRO A 12 19.064 1.246 1.898 1.00 0.00 C ATOM 184 CD PRO A 12 19.086 1.612 0.415 1.00 0.00 C ATOM 0 HA PRO A 12 21.862 2.939 1.443 1.00 0.00 H new ATOM 0 HB2 PRO A 12 20.618 1.352 3.364 1.00 0.00 H new ATOM 0 HB3 PRO A 12 19.974 2.911 2.886 1.00 0.00 H new ATOM 0 HG2 PRO A 12 19.121 0.166 2.033 1.00 0.00 H new ATOM 0 HG3 PRO A 12 18.137 1.577 2.366 1.00 0.00 H new ATOM 0 HD2 PRO A 12 18.723 0.791 -0.203 1.00 0.00 H new ATOM 0 HD3 PRO A 12 18.449 2.472 0.208 1.00 0.00 H new ATOM 192 N THR A 13 21.857 -0.341 1.573 1.00 0.00 N ATOM 193 CA THR A 13 22.755 -1.481 1.749 1.00 0.00 C ATOM 194 C THR A 13 23.832 -1.554 0.660 1.00 0.00 C ATOM 195 O THR A 13 24.909 -2.099 0.891 1.00 0.00 O ATOM 196 CB THR A 13 21.945 -2.779 1.743 1.00 0.00 C ATOM 197 OG1 THR A 13 22.824 -3.884 1.896 1.00 0.00 O ATOM 198 CG2 THR A 13 21.187 -2.906 0.419 1.00 0.00 C ATOM 0 H THR A 13 20.870 -0.586 1.490 1.00 0.00 H new ATOM 0 HA THR A 13 23.261 -1.348 2.705 1.00 0.00 H new ATOM 0 HB THR A 13 21.231 -2.765 2.566 1.00 0.00 H new ATOM 0 HG1 THR A 13 22.307 -4.716 1.894 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.611 -3.831 0.417 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.512 -2.058 0.303 1.00 0.00 H new ATOM 0 HG23 THR A 13 21.898 -2.919 -0.407 1.00 0.00 H new ATOM 206 N SER A 14 23.580 -0.953 -0.500 1.00 0.00 N ATOM 207 CA SER A 14 24.459 -1.138 -1.649 1.00 0.00 C ATOM 208 C SER A 14 25.690 -0.259 -1.494 1.00 0.00 C ATOM 209 O SER A 14 26.826 -0.736 -1.515 1.00 0.00 O ATOM 210 CB SER A 14 23.726 -0.778 -2.940 1.00 0.00 C ATOM 211 OG SER A 14 22.583 -1.611 -3.075 1.00 0.00 O ATOM 0 H SER A 14 22.782 -0.340 -0.668 1.00 0.00 H new ATOM 0 HA SER A 14 24.762 -2.184 -1.699 1.00 0.00 H new ATOM 0 HB2 SER A 14 23.427 0.270 -2.923 1.00 0.00 H new ATOM 0 HB3 SER A 14 24.388 -0.907 -3.796 1.00 0.00 H new ATOM 0 HG SER A 14 22.090 -1.362 -3.885 1.00 0.00 H new ATOM 217 N ILE A 15 25.446 1.028 -1.291 1.00 0.00 N ATOM 218 CA ILE A 15 26.533 1.956 -1.009 1.00 0.00 C ATOM 219 C ILE A 15 27.235 1.555 0.290 1.00 0.00 C ATOM 220 O ILE A 15 28.457 1.642 0.396 1.00 0.00 O ATOM 221 CB ILE A 15 25.996 3.389 -0.919 1.00 0.00 C ATOM 222 CG1 ILE A 15 27.163 4.359 -0.719 1.00 0.00 C ATOM 223 CG2 ILE A 15 25.009 3.522 0.245 1.00 0.00 C ATOM 224 CD1 ILE A 15 26.696 5.786 -1.006 1.00 0.00 C ATOM 0 H ILE A 15 24.518 1.450 -1.316 1.00 0.00 H new ATOM 0 HA ILE A 15 27.258 1.915 -1.821 1.00 0.00 H new ATOM 0 HB ILE A 15 25.474 3.628 -1.846 1.00 0.00 H new ATOM 0 HG12 ILE A 15 27.539 4.287 0.302 1.00 0.00 H new ATOM 0 HG13 ILE A 15 27.987 4.095 -1.382 1.00 0.00 H new ATOM 0 HG21 ILE A 15 24.639 4.546 0.293 1.00 0.00 H new ATOM 0 HG22 ILE A 15 24.172 2.840 0.092 1.00 0.00 H new ATOM 0 HG23 ILE A 15 25.513 3.274 1.179 1.00 0.00 H new ATOM 0 HD11 ILE A 15 27.527 6.476 -0.863 1.00 0.00 H new ATOM 0 HD12 ILE A 15 26.341 5.853 -2.034 1.00 0.00 H new ATOM 0 HD13 ILE A 15 25.886 6.048 -0.325 1.00 0.00 H new ATOM 236 N LEU A 16 26.463 1.065 1.260 1.00 0.00 N ATOM 237 CA LEU A 16 27.037 0.596 2.514 1.00 0.00 C ATOM 238 C LEU A 16 28.009 -0.554 2.254 1.00 0.00 C ATOM 239 O LEU A 16 29.082 -0.619 2.849 1.00 0.00 O ATOM 240 CB LEU A 16 25.917 0.133 3.450 1.00 0.00 C ATOM 241 CG LEU A 16 26.477 -0.136 4.854 1.00 0.00 C ATOM 242 CD1 LEU A 16 25.380 0.095 5.899 1.00 0.00 C ATOM 243 CD2 LEU A 16 26.974 -1.584 4.947 1.00 0.00 C ATOM 0 H LEU A 16 25.448 0.984 1.200 1.00 0.00 H new ATOM 0 HA LEU A 16 27.583 1.414 2.983 1.00 0.00 H new ATOM 0 HB2 LEU A 16 25.138 0.894 3.501 1.00 0.00 H new ATOM 0 HB3 LEU A 16 25.454 -0.772 3.056 1.00 0.00 H new ATOM 0 HG LEU A 16 27.308 0.543 5.043 1.00 0.00 H new ATOM 0 HD11 LEU A 16 25.780 -0.097 6.895 1.00 0.00 H new ATOM 0 HD12 LEU A 16 25.032 1.126 5.840 1.00 0.00 H new ATOM 0 HD13 LEU A 16 24.546 -0.580 5.707 1.00 0.00 H new ATOM 0 HD21 LEU A 16 27.370 -1.769 5.945 1.00 0.00 H new ATOM 0 HD22 LEU A 16 26.146 -2.266 4.753 1.00 0.00 H new ATOM 0 HD23 LEU A 16 27.759 -1.747 4.209 1.00 0.00 H new ATOM 255 N LEU A 17 27.655 -1.434 1.323 1.00 0.00 N ATOM 256 CA LEU A 17 28.457 -2.627 1.068 1.00 0.00 C ATOM 257 C LEU A 17 29.830 -2.234 0.534 1.00 0.00 C ATOM 258 O LEU A 17 30.858 -2.715 1.012 1.00 0.00 O ATOM 259 CB LEU A 17 27.739 -3.522 0.045 1.00 0.00 C ATOM 260 CG LEU A 17 28.069 -5.013 0.240 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.582 -5.256 0.216 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.493 -5.503 1.572 1.00 0.00 C ATOM 0 H LEU A 17 26.825 -1.346 0.736 1.00 0.00 H new ATOM 0 HA LEU A 17 28.586 -3.174 2.002 1.00 0.00 H new ATOM 0 HB2 LEU A 17 26.662 -3.376 0.131 1.00 0.00 H new ATOM 0 HB3 LEU A 17 28.023 -3.218 -0.963 1.00 0.00 H new ATOM 0 HG LEU A 17 27.620 -5.568 -0.584 1.00 0.00 H new ATOM 0 HD11 LEU A 17 29.782 -6.318 0.356 1.00 0.00 H new ATOM 0 HD12 LEU A 17 29.987 -4.934 -0.743 1.00 0.00 H new ATOM 0 HD13 LEU A 17 30.054 -4.689 1.018 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.730 -6.559 1.704 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.928 -4.928 2.390 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.411 -5.371 1.571 1.00 0.00 H new ATOM 274 N LEU A 18 29.841 -1.329 -0.438 1.00 0.00 N ATOM 275 CA LEU A 18 31.098 -0.865 -1.013 1.00 0.00 C ATOM 276 C LEU A 18 31.954 -0.220 0.071 1.00 0.00 C ATOM 277 O LEU A 18 33.152 -0.485 0.170 1.00 0.00 O ATOM 278 CB LEU A 18 30.832 0.151 -2.134 1.00 0.00 C ATOM 279 CG LEU A 18 30.564 -0.533 -3.487 1.00 0.00 C ATOM 280 CD1 LEU A 18 31.823 -1.253 -3.976 1.00 0.00 C ATOM 281 CD2 LEU A 18 29.410 -1.539 -3.379 1.00 0.00 C ATOM 0 H LEU A 18 29.005 -0.906 -0.841 1.00 0.00 H new ATOM 0 HA LEU A 18 31.627 -1.721 -1.433 1.00 0.00 H new ATOM 0 HB2 LEU A 18 29.976 0.770 -1.866 1.00 0.00 H new ATOM 0 HB3 LEU A 18 31.689 0.817 -2.229 1.00 0.00 H new ATOM 0 HG LEU A 18 30.286 0.241 -4.202 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.619 -1.732 -4.934 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.631 -0.532 -4.096 1.00 0.00 H new ATOM 0 HD13 LEU A 18 32.116 -2.009 -3.247 1.00 0.00 H new ATOM 0 HD21 LEU A 18 29.243 -2.007 -4.349 1.00 0.00 H new ATOM 0 HD22 LEU A 18 29.662 -2.305 -2.646 1.00 0.00 H new ATOM 0 HD23 LEU A 18 28.504 -1.021 -3.065 1.00 0.00 H new ATOM 293 N LEU A 19 31.322 0.595 0.910 1.00 0.00 N ATOM 294 CA LEU A 19 32.044 1.251 1.996 1.00 0.00 C ATOM 295 C LEU A 19 32.673 0.218 2.927 1.00 0.00 C ATOM 296 O LEU A 19 33.802 0.390 3.384 1.00 0.00 O ATOM 297 CB LEU A 19 31.097 2.155 2.789 1.00 0.00 C ATOM 298 CG LEU A 19 30.634 3.316 1.906 1.00 0.00 C ATOM 299 CD1 LEU A 19 29.506 4.075 2.609 1.00 0.00 C ATOM 300 CD2 LEU A 19 31.807 4.269 1.663 1.00 0.00 C ATOM 0 H LEU A 19 30.327 0.815 0.862 1.00 0.00 H new ATOM 0 HA LEU A 19 32.838 1.858 1.561 1.00 0.00 H new ATOM 0 HB2 LEU A 19 30.236 1.582 3.135 1.00 0.00 H new ATOM 0 HB3 LEU A 19 31.602 2.538 3.676 1.00 0.00 H new ATOM 0 HG LEU A 19 30.274 2.926 0.954 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.177 4.902 1.980 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.669 3.400 2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 19 29.868 4.465 3.560 1.00 0.00 H new ATOM 0 HD21 LEU A 19 31.479 5.097 1.034 1.00 0.00 H new ATOM 0 HD22 LEU A 19 32.164 4.657 2.617 1.00 0.00 H new ATOM 0 HD23 LEU A 19 32.614 3.733 1.165 1.00 0.00 H new ATOM 312 N ALA A 20 31.955 -0.873 3.179 1.00 0.00 N ATOM 313 CA ALA A 20 32.441 -1.896 4.097 1.00 0.00 C ATOM 314 C ALA A 20 33.741 -2.505 3.585 1.00 0.00 C ATOM 315 O ALA A 20 34.707 -2.655 4.333 1.00 0.00 O ATOM 316 CB ALA A 20 31.389 -2.995 4.257 1.00 0.00 C ATOM 0 H ALA A 20 31.044 -1.070 2.765 1.00 0.00 H new ATOM 0 HA ALA A 20 32.630 -1.429 5.063 1.00 0.00 H new ATOM 0 HB1 ALA A 20 31.759 -3.756 4.944 1.00 0.00 H new ATOM 0 HB2 ALA A 20 30.470 -2.564 4.654 1.00 0.00 H new ATOM 0 HB3 ALA A 20 31.187 -3.450 3.287 1.00 0.00 H new ATOM 322 N CYS A 21 33.774 -2.824 2.295 1.00 0.00 N ATOM 323 CA CYS A 21 34.953 -3.449 1.709 1.00 0.00 C ATOM 324 C CYS A 21 36.166 -2.537 1.849 1.00 0.00 C ATOM 325 O CYS A 21 37.230 -2.963 2.299 1.00 0.00 O ATOM 326 CB CYS A 21 34.705 -3.748 0.229 1.00 0.00 C ATOM 327 SG CYS A 21 33.374 -4.965 0.074 1.00 0.00 S ATOM 0 H CYS A 21 33.007 -2.662 1.642 1.00 0.00 H new ATOM 0 HA CYS A 21 35.149 -4.381 2.239 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.438 -2.832 -0.298 1.00 0.00 H new ATOM 0 HB3 CYS A 21 35.616 -4.128 -0.234 1.00 0.00 H new ATOM 0 HG CYS A 21 32.239 -4.408 0.376 1.00 0.00 H new ATOM 333 N ILE A 22 35.988 -1.268 1.500 1.00 0.00 N ATOM 334 CA ILE A 22 37.096 -0.318 1.536 1.00 0.00 C ATOM 335 C ILE A 22 37.674 -0.237 2.948 1.00 0.00 C ATOM 336 O ILE A 22 38.889 -0.265 3.137 1.00 0.00 O ATOM 337 CB ILE A 22 36.619 1.066 1.076 1.00 0.00 C ATOM 338 CG1 ILE A 22 36.041 0.959 -0.337 1.00 0.00 C ATOM 339 CG2 ILE A 22 37.793 2.050 1.058 1.00 0.00 C ATOM 340 CD1 ILE A 22 35.399 2.292 -0.733 1.00 0.00 C ATOM 0 H ILE A 22 35.098 -0.875 1.192 1.00 0.00 H new ATOM 0 HA ILE A 22 37.877 -0.662 0.858 1.00 0.00 H new ATOM 0 HB ILE A 22 35.857 1.425 1.768 1.00 0.00 H new ATOM 0 HG12 ILE A 22 36.829 0.699 -1.044 1.00 0.00 H new ATOM 0 HG13 ILE A 22 35.300 0.161 -0.378 1.00 0.00 H new ATOM 0 HG21 ILE A 22 37.443 3.029 0.730 1.00 0.00 H new ATOM 0 HG22 ILE A 22 38.214 2.132 2.060 1.00 0.00 H new ATOM 0 HG23 ILE A 22 38.559 1.690 0.371 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.988 2.213 -1.740 1.00 0.00 H new ATOM 0 HD12 ILE A 22 34.599 2.533 -0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 22 36.152 3.080 -0.709 1.00 0.00 H new ATOM 352 N PHE A 23 36.793 -0.164 3.939 1.00 0.00 N ATOM 353 CA PHE A 23 37.228 -0.023 5.323 1.00 0.00 C ATOM 354 C PHE A 23 38.091 -1.207 5.742 1.00 0.00 C ATOM 355 O PHE A 23 39.157 -1.035 6.333 1.00 0.00 O ATOM 356 CB PHE A 23 36.010 0.076 6.243 1.00 0.00 C ATOM 357 CG PHE A 23 36.367 0.341 7.687 1.00 0.00 C ATOM 358 CD1 PHE A 23 36.591 -0.729 8.561 1.00 0.00 C ATOM 359 CD2 PHE A 23 36.476 1.658 8.150 1.00 0.00 C ATOM 360 CE1 PHE A 23 36.923 -0.482 9.898 1.00 0.00 C ATOM 361 CE2 PHE A 23 36.807 1.905 9.487 1.00 0.00 C ATOM 362 CZ PHE A 23 37.031 0.834 10.361 1.00 0.00 C ATOM 0 H PHE A 23 35.782 -0.200 3.812 1.00 0.00 H new ATOM 0 HA PHE A 23 37.822 0.887 5.405 1.00 0.00 H new ATOM 0 HB2 PHE A 23 35.358 0.873 5.886 1.00 0.00 H new ATOM 0 HB3 PHE A 23 35.442 -0.852 6.182 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.508 -1.745 8.204 1.00 0.00 H new ATOM 0 HD2 PHE A 23 36.305 2.483 7.475 1.00 0.00 H new ATOM 0 HE1 PHE A 23 37.096 -1.307 10.573 1.00 0.00 H new ATOM 0 HE2 PHE A 23 36.890 2.921 9.845 1.00 0.00 H new ATOM 0 HZ PHE A 23 37.287 1.024 11.393 1.00 0.00 H new ATOM 372 N LEU A 24 37.638 -2.409 5.410 1.00 0.00 N ATOM 373 CA LEU A 24 38.340 -3.618 5.825 1.00 0.00 C ATOM 374 C LEU A 24 39.768 -3.621 5.289 1.00 0.00 C ATOM 375 O LEU A 24 40.715 -3.924 6.014 1.00 0.00 O ATOM 376 CB LEU A 24 37.592 -4.851 5.313 1.00 0.00 C ATOM 377 CG LEU A 24 38.247 -6.119 5.864 1.00 0.00 C ATOM 378 CD1 LEU A 24 37.979 -6.225 7.366 1.00 0.00 C ATOM 379 CD2 LEU A 24 37.660 -7.343 5.156 1.00 0.00 C ATOM 0 H LEU A 24 36.795 -2.573 4.859 1.00 0.00 H new ATOM 0 HA LEU A 24 38.378 -3.642 6.914 1.00 0.00 H new ATOM 0 HB2 LEU A 24 36.547 -4.807 5.620 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.604 -4.869 4.223 1.00 0.00 H new ATOM 0 HG LEU A 24 39.322 -6.075 5.690 1.00 0.00 H new ATOM 0 HD11 LEU A 24 38.447 -7.129 7.756 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.395 -5.354 7.872 1.00 0.00 H new ATOM 0 HD13 LEU A 24 36.904 -6.268 7.542 1.00 0.00 H new ATOM 0 HD21 LEU A 24 38.125 -8.248 5.547 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.585 -7.383 5.331 1.00 0.00 H new ATOM 0 HD23 LEU A 24 37.851 -7.271 4.085 1.00 0.00 H new ATOM 391 N ILE A 25 39.920 -3.249 4.024 1.00 0.00 N ATOM 392 CA ILE A 25 41.238 -3.255 3.397 1.00 0.00 C ATOM 393 C ILE A 25 42.171 -2.276 4.111 1.00 0.00 C ATOM 394 O ILE A 25 43.285 -2.631 4.493 1.00 0.00 O ATOM 395 CB ILE A 25 41.117 -2.883 1.913 1.00 0.00 C ATOM 396 CG1 ILE A 25 40.180 -3.872 1.214 1.00 0.00 C ATOM 397 CG2 ILE A 25 42.490 -2.944 1.236 1.00 0.00 C ATOM 398 CD1 ILE A 25 39.904 -3.398 -0.214 1.00 0.00 C ATOM 0 H ILE A 25 39.159 -2.943 3.418 1.00 0.00 H new ATOM 0 HA ILE A 25 41.658 -4.258 3.477 1.00 0.00 H new ATOM 0 HB ILE A 25 40.721 -1.870 1.838 1.00 0.00 H new ATOM 0 HG12 ILE A 25 40.630 -4.865 1.198 1.00 0.00 H new ATOM 0 HG13 ILE A 25 39.245 -3.955 1.767 1.00 0.00 H new ATOM 0 HG21 ILE A 25 42.389 -2.678 0.184 1.00 0.00 H new ATOM 0 HG22 ILE A 25 43.168 -2.244 1.724 1.00 0.00 H new ATOM 0 HG23 ILE A 25 42.891 -3.954 1.318 1.00 0.00 H new ATOM 0 HD11 ILE A 25 39.237 -4.104 -0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.436 -2.414 -0.187 1.00 0.00 H new ATOM 0 HD13 ILE A 25 40.842 -3.338 -0.765 1.00 0.00 H new ATOM 410 N LYS A 26 41.693 -1.056 4.321 1.00 0.00 N ATOM 411 CA LYS A 26 42.540 0.000 4.863 1.00 0.00 C ATOM 412 C LYS A 26 43.063 -0.361 6.250 1.00 0.00 C ATOM 413 O LYS A 26 44.242 -0.167 6.544 1.00 0.00 O ATOM 414 CB LYS A 26 41.747 1.309 4.934 1.00 0.00 C ATOM 415 CG LYS A 26 42.659 2.463 5.366 1.00 0.00 C ATOM 416 CD LYS A 26 43.569 2.867 4.204 1.00 0.00 C ATOM 417 CE LYS A 26 44.407 4.082 4.610 1.00 0.00 C ATOM 418 NZ LYS A 26 45.381 3.685 5.665 1.00 0.00 N ATOM 0 H LYS A 26 40.732 -0.774 4.127 1.00 0.00 H new ATOM 0 HA LYS A 26 43.397 0.121 4.201 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.308 1.529 3.961 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.923 1.205 5.640 1.00 0.00 H new ATOM 0 HG2 LYS A 26 42.058 3.315 5.682 1.00 0.00 H new ATOM 0 HG3 LYS A 26 43.261 2.162 6.224 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.221 2.037 3.933 1.00 0.00 H new ATOM 0 HD3 LYS A 26 42.970 3.102 3.324 1.00 0.00 H new ATOM 0 HE2 LYS A 26 44.936 4.478 3.743 1.00 0.00 H new ATOM 0 HE3 LYS A 26 43.759 4.877 4.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 46.089 4.437 5.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 44.879 3.537 6.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 45.856 2.803 5.385 1.00 0.00 H new ATOM 432 N ILE A 27 42.184 -0.885 7.098 1.00 0.00 N ATOM 433 CA ILE A 27 42.558 -1.166 8.481 1.00 0.00 C ATOM 434 C ILE A 27 43.522 -2.349 8.590 1.00 0.00 C ATOM 435 O ILE A 27 44.452 -2.313 9.396 1.00 0.00 O ATOM 436 CB ILE A 27 41.305 -1.403 9.334 1.00 0.00 C ATOM 437 CG1 ILE A 27 41.707 -1.531 10.807 1.00 0.00 C ATOM 438 CG2 ILE A 27 40.577 -2.673 8.890 1.00 0.00 C ATOM 439 CD1 ILE A 27 40.464 -1.400 11.688 1.00 0.00 C ATOM 0 H ILE A 27 41.221 -1.121 6.858 1.00 0.00 H new ATOM 0 HA ILE A 27 43.085 -0.291 8.862 1.00 0.00 H new ATOM 0 HB ILE A 27 40.632 -0.555 9.206 1.00 0.00 H new ATOM 0 HG12 ILE A 27 42.189 -2.493 10.981 1.00 0.00 H new ATOM 0 HG13 ILE A 27 42.432 -0.759 11.066 1.00 0.00 H new ATOM 0 HG21 ILE A 27 39.692 -2.820 9.509 1.00 0.00 H new ATOM 0 HG22 ILE A 27 40.278 -2.575 7.847 1.00 0.00 H new ATOM 0 HG23 ILE A 27 41.242 -3.530 8.998 1.00 0.00 H new ATOM 0 HD11 ILE A 27 40.750 -1.491 12.736 1.00 0.00 H new ATOM 0 HD12 ILE A 27 40.001 -0.428 11.521 1.00 0.00 H new ATOM 0 HD13 ILE A 27 39.754 -2.188 11.436 1.00 0.00 H new ATOM 451 N LEU A 28 43.306 -3.391 7.792 1.00 0.00 N ATOM 452 CA LEU A 28 44.167 -4.569 7.846 1.00 0.00 C ATOM 453 C LEU A 28 45.581 -4.253 7.363 1.00 0.00 C ATOM 454 O LEU A 28 46.560 -4.751 7.919 1.00 0.00 O ATOM 455 CB LEU A 28 43.573 -5.693 6.992 1.00 0.00 C ATOM 456 CG LEU A 28 42.218 -6.119 7.563 1.00 0.00 C ATOM 457 CD1 LEU A 28 41.548 -7.102 6.602 1.00 0.00 C ATOM 458 CD2 LEU A 28 42.421 -6.802 8.917 1.00 0.00 C ATOM 0 H LEU A 28 42.551 -3.445 7.108 1.00 0.00 H new ATOM 0 HA LEU A 28 44.226 -4.889 8.886 1.00 0.00 H new ATOM 0 HB2 LEU A 28 43.454 -5.355 5.962 1.00 0.00 H new ATOM 0 HB3 LEU A 28 44.253 -6.545 6.972 1.00 0.00 H new ATOM 0 HG LEU A 28 41.588 -5.238 7.689 1.00 0.00 H new ATOM 0 HD11 LEU A 28 40.583 -7.406 7.007 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.400 -6.622 5.635 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.183 -7.980 6.478 1.00 0.00 H new ATOM 0 HD21 LEU A 28 41.455 -7.104 9.321 1.00 0.00 H new ATOM 0 HD22 LEU A 28 43.052 -7.682 8.790 1.00 0.00 H new ATOM 0 HD23 LEU A 28 42.901 -6.108 9.606 1.00 0.00 H new ATOM 470 N ALA A 29 45.686 -3.425 6.328 1.00 0.00 N ATOM 471 CA ALA A 29 46.988 -3.087 5.763 1.00 0.00 C ATOM 472 C ALA A 29 47.894 -2.436 6.806 1.00 0.00 C ATOM 473 O ALA A 29 49.100 -2.678 6.825 1.00 0.00 O ATOM 474 CB ALA A 29 46.809 -2.136 4.579 1.00 0.00 C ATOM 0 H ALA A 29 44.893 -2.979 5.867 1.00 0.00 H new ATOM 0 HA ALA A 29 47.459 -4.011 5.428 1.00 0.00 H new ATOM 0 HB1 ALA A 29 47.785 -1.887 4.161 1.00 0.00 H new ATOM 0 HB2 ALA A 29 46.199 -2.617 3.815 1.00 0.00 H new ATOM 0 HB3 ALA A 29 46.315 -1.224 4.916 1.00 0.00 H new ATOM 480 N ALA A 30 47.311 -1.610 7.671 1.00 0.00 N ATOM 481 CA ALA A 30 48.087 -0.907 8.690 1.00 0.00 C ATOM 482 C ALA A 30 47.448 -1.065 10.069 1.00 0.00 C ATOM 483 O ALA A 30 47.456 -0.139 10.883 1.00 0.00 O ATOM 484 CB ALA A 30 48.181 0.579 8.329 1.00 0.00 C ATOM 0 H ALA A 30 46.311 -1.412 7.688 1.00 0.00 H new ATOM 0 HA ALA A 30 49.086 -1.341 8.724 1.00 0.00 H new ATOM 0 HB1 ALA A 30 48.760 1.102 9.090 1.00 0.00 H new ATOM 0 HB2 ALA A 30 48.671 0.688 7.361 1.00 0.00 H new ATOM 0 HB3 ALA A 30 47.179 1.005 8.279 1.00 0.00 H new ATOM 490 N SER A 31 46.922 -2.255 10.348 1.00 0.00 N ATOM 491 CA SER A 31 46.246 -2.501 11.619 1.00 0.00 C ATOM 492 C SER A 31 47.160 -2.172 12.797 1.00 0.00 C ATOM 493 O SER A 31 46.724 -1.587 13.788 1.00 0.00 O ATOM 494 CB SER A 31 45.813 -3.965 11.705 1.00 0.00 C ATOM 495 OG SER A 31 44.999 -4.143 12.857 1.00 0.00 O ATOM 0 H SER A 31 46.950 -3.057 9.718 1.00 0.00 H new ATOM 0 HA SER A 31 45.369 -1.855 11.667 1.00 0.00 H new ATOM 0 HB2 SER A 31 45.262 -4.247 10.808 1.00 0.00 H new ATOM 0 HB3 SER A 31 46.688 -4.613 11.759 1.00 0.00 H new ATOM 0 HG SER A 31 44.717 -5.080 12.917 1.00 0.00 H new ATOM 501 N ALA A 32 48.438 -2.515 12.667 1.00 0.00 N ATOM 502 CA ALA A 32 49.389 -2.279 13.748 1.00 0.00 C ATOM 503 C ALA A 32 49.508 -0.789 14.054 1.00 0.00 C ATOM 504 O ALA A 32 49.438 -0.378 15.212 1.00 0.00 O ATOM 505 CB ALA A 32 50.761 -2.834 13.365 1.00 0.00 C ATOM 0 H ALA A 32 48.835 -2.952 11.835 1.00 0.00 H new ATOM 0 HA ALA A 32 49.024 -2.788 14.640 1.00 0.00 H new ATOM 0 HB1 ALA A 32 51.466 -2.654 14.177 1.00 0.00 H new ATOM 0 HB2 ALA A 32 50.682 -3.906 13.184 1.00 0.00 H new ATOM 0 HB3 ALA A 32 51.115 -2.338 12.461 1.00 0.00 H new ATOM 511 N LEU A 33 49.664 0.023 13.012 1.00 0.00 N ATOM 512 CA LEU A 33 49.852 1.459 13.201 1.00 0.00 C ATOM 513 C LEU A 33 48.644 2.090 13.889 1.00 0.00 C ATOM 514 O LEU A 33 48.796 2.958 14.750 1.00 0.00 O ATOM 515 CB LEU A 33 50.083 2.140 11.851 1.00 0.00 C ATOM 516 CG LEU A 33 51.481 1.797 11.334 1.00 0.00 C ATOM 517 CD1 LEU A 33 51.450 0.444 10.623 1.00 0.00 C ATOM 518 CD2 LEU A 33 51.939 2.876 10.350 1.00 0.00 C ATOM 0 H LEU A 33 49.664 -0.283 12.039 1.00 0.00 H new ATOM 0 HA LEU A 33 50.725 1.601 13.838 1.00 0.00 H new ATOM 0 HB2 LEU A 33 49.329 1.814 11.134 1.00 0.00 H new ATOM 0 HB3 LEU A 33 49.978 3.220 11.955 1.00 0.00 H new ATOM 0 HG LEU A 33 52.174 1.749 12.174 1.00 0.00 H new ATOM 0 HD11 LEU A 33 52.448 0.203 10.256 1.00 0.00 H new ATOM 0 HD12 LEU A 33 51.124 -0.327 11.322 1.00 0.00 H new ATOM 0 HD13 LEU A 33 50.756 0.490 9.784 1.00 0.00 H new ATOM 0 HD21 LEU A 33 52.935 2.633 9.981 1.00 0.00 H new ATOM 0 HD22 LEU A 33 51.243 2.923 9.512 1.00 0.00 H new ATOM 0 HD23 LEU A 33 51.965 3.842 10.855 1.00 0.00 H new ATOM 530 N TRP A 34 47.449 1.651 13.511 1.00 0.00 N ATOM 531 CA TRP A 34 46.226 2.204 14.084 1.00 0.00 C ATOM 532 C TRP A 34 46.130 1.905 15.578 1.00 0.00 C ATOM 533 O TRP A 34 45.768 2.775 16.370 1.00 0.00 O ATOM 534 CB TRP A 34 45.006 1.630 13.361 1.00 0.00 C ATOM 535 CG TRP A 34 44.695 2.330 12.077 1.00 0.00 C ATOM 536 CD1 TRP A 34 45.451 2.272 10.956 1.00 0.00 C ATOM 537 CD2 TRP A 34 43.560 3.188 11.759 1.00 0.00 C ATOM 538 NE1 TRP A 34 44.856 3.041 9.973 1.00 0.00 N ATOM 539 CE2 TRP A 34 43.688 3.625 10.418 1.00 0.00 C ATOM 540 CE3 TRP A 34 42.446 3.626 12.494 1.00 0.00 C ATOM 541 CZ2 TRP A 34 42.741 4.467 9.830 1.00 0.00 C ATOM 542 CZ3 TRP A 34 41.493 4.471 11.907 1.00 0.00 C ATOM 543 CH2 TRP A 34 41.639 4.891 10.578 1.00 0.00 C ATOM 0 H TRP A 34 47.300 0.920 12.816 1.00 0.00 H new ATOM 0 HA TRP A 34 46.251 3.286 13.955 1.00 0.00 H new ATOM 0 HB2 TRP A 34 45.177 0.573 13.158 1.00 0.00 H new ATOM 0 HB3 TRP A 34 44.140 1.692 14.020 1.00 0.00 H new ATOM 0 HD1 TRP A 34 46.370 1.715 10.847 1.00 0.00 H new ATOM 0 HE1 TRP A 34 45.234 3.162 9.034 1.00 0.00 H new ATOM 0 HE3 TRP A 34 42.322 3.310 13.519 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 42.859 4.788 8.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 40.641 4.800 12.483 1.00 0.00 H new ATOM 0 HH2 TRP A 34 40.901 5.541 10.132 1.00 0.00 H new ATOM 554 N ALA A 35 46.452 0.673 15.957 1.00 0.00 N ATOM 555 CA ALA A 35 46.357 0.269 17.356 1.00 0.00 C ATOM 556 C ALA A 35 47.322 1.070 18.223 1.00 0.00 C ATOM 557 O ALA A 35 46.960 1.534 19.305 1.00 0.00 O ATOM 558 CB ALA A 35 46.670 -1.223 17.489 1.00 0.00 C ATOM 0 H ALA A 35 46.778 -0.057 15.323 1.00 0.00 H new ATOM 0 HA ALA A 35 45.340 0.464 17.697 1.00 0.00 H new ATOM 0 HB1 ALA A 35 46.597 -1.518 18.536 1.00 0.00 H new ATOM 0 HB2 ALA A 35 45.956 -1.798 16.899 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.680 -1.417 17.127 1.00 0.00 H new ATOM 564 N ALA A 36 48.549 1.230 17.744 1.00 0.00 N ATOM 565 CA ALA A 36 49.561 1.967 18.493 1.00 0.00 C ATOM 566 C ALA A 36 49.145 3.421 18.684 1.00 0.00 C ATOM 567 O ALA A 36 49.339 3.997 19.755 1.00 0.00 O ATOM 568 CB ALA A 36 50.900 1.911 17.754 1.00 0.00 C ATOM 0 H ALA A 36 48.867 0.863 16.847 1.00 0.00 H new ATOM 0 HA ALA A 36 49.664 1.503 19.474 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.651 2.463 18.319 1.00 0.00 H new ATOM 0 HB2 ALA A 36 51.215 0.873 17.650 1.00 0.00 H new ATOM 0 HB3 ALA A 36 50.789 2.357 16.766 1.00 0.00 H new ATOM 574 N ALA A 37 48.570 4.014 17.642 1.00 0.00 N ATOM 575 CA ALA A 37 48.128 5.402 17.713 1.00 0.00 C ATOM 576 C ALA A 37 47.001 5.568 18.731 1.00 0.00 C ATOM 577 O ALA A 37 46.944 6.569 19.447 1.00 0.00 O ATOM 578 CB ALA A 37 47.645 5.867 16.338 1.00 0.00 C ATOM 0 H ALA A 37 48.400 3.559 16.745 1.00 0.00 H new ATOM 0 HA ALA A 37 48.975 6.010 18.030 1.00 0.00 H new ATOM 0 HB1 ALA A 37 47.317 6.905 16.399 1.00 0.00 H new ATOM 0 HB2 ALA A 37 48.461 5.787 15.619 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.813 5.242 16.014 1.00 0.00 H new ATOM 584 N TRP A 38 46.110 4.584 18.793 1.00 0.00 N ATOM 585 CA TRP A 38 44.980 4.641 19.714 1.00 0.00 C ATOM 586 C TRP A 38 45.446 4.833 21.155 1.00 0.00 C ATOM 587 O TRP A 38 44.792 5.522 21.939 1.00 0.00 O ATOM 588 CB TRP A 38 44.157 3.356 19.611 1.00 0.00 C ATOM 589 CG TRP A 38 42.871 3.415 20.372 1.00 0.00 C ATOM 590 CD1 TRP A 38 42.590 2.692 21.480 1.00 0.00 C ATOM 591 CD2 TRP A 38 41.692 4.231 20.104 1.00 0.00 C ATOM 592 NE1 TRP A 38 41.313 3.008 21.907 1.00 0.00 N ATOM 593 CE2 TRP A 38 40.719 3.951 21.094 1.00 0.00 C ATOM 594 CE3 TRP A 38 41.377 5.172 19.110 1.00 0.00 C ATOM 595 CZ2 TRP A 38 39.475 4.589 21.095 1.00 0.00 C ATOM 596 CZ3 TRP A 38 40.129 5.814 19.108 1.00 0.00 C ATOM 597 CH2 TRP A 38 39.180 5.523 20.097 1.00 0.00 C ATOM 0 H TRP A 38 46.148 3.741 18.220 1.00 0.00 H new ATOM 0 HA TRP A 38 44.365 5.497 19.435 1.00 0.00 H new ATOM 0 HB2 TRP A 38 43.941 3.154 18.562 1.00 0.00 H new ATOM 0 HB3 TRP A 38 44.752 2.521 19.981 1.00 0.00 H new ATOM 0 HD1 TRP A 38 43.254 1.984 21.954 1.00 0.00 H new ATOM 0 HE1 TRP A 38 40.865 2.594 22.724 1.00 0.00 H new ATOM 0 HE3 TRP A 38 42.100 5.403 18.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 38.748 4.362 21.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 39.899 6.537 18.339 1.00 0.00 H new ATOM 0 HH2 TRP A 38 38.221 6.020 20.088 1.00 0.00 H new ATOM 608 N HIS A 39 46.577 4.225 21.505 1.00 0.00 N ATOM 609 CA HIS A 39 47.089 4.315 22.867 1.00 0.00 C ATOM 610 C HIS A 39 47.553 5.736 23.171 1.00 0.00 C ATOM 611 O HIS A 39 48.240 6.364 22.365 1.00 0.00 O ATOM 612 CB HIS A 39 48.257 3.344 23.051 1.00 0.00 C ATOM 613 CG HIS A 39 48.842 3.366 24.438 1.00 0.00 C ATOM 614 ND1 HIS A 39 49.909 4.182 24.777 1.00 0.00 N ATOM 615 CD2 HIS A 39 48.518 2.677 25.581 1.00 0.00 C ATOM 616 CE1 HIS A 39 50.188 3.967 26.075 1.00 0.00 C ATOM 617 NE2 HIS A 39 49.370 3.059 26.614 1.00 0.00 N ATOM 0 H HIS A 39 47.151 3.670 20.870 1.00 0.00 H new ATOM 0 HA HIS A 39 46.286 4.052 23.556 1.00 0.00 H new ATOM 0 HB2 HIS A 39 47.918 2.333 22.824 1.00 0.00 H new ATOM 0 HB3 HIS A 39 49.039 3.587 22.331 1.00 0.00 H new ATOM 0 HD2 HIS A 39 47.724 1.950 25.666 1.00 0.00 H new ATOM 0 HE1 HIS A 39 50.977 4.468 26.616 1.00 0.00 H new ATOM 0 HE2 HIS A 39 49.370 2.719 27.576 1.00 0.00 H new ATOM 625 N GLY A 40 47.170 6.235 24.342 1.00 0.00 N ATOM 626 CA GLY A 40 47.530 7.590 24.743 1.00 0.00 C ATOM 627 C GLY A 40 46.544 8.126 25.775 1.00 0.00 C ATOM 628 O GLY A 40 46.532 7.685 26.924 1.00 0.00 O ATOM 0 H GLY A 40 46.613 5.724 25.027 1.00 0.00 H new ATOM 0 HA2 GLY A 40 48.538 7.596 25.158 1.00 0.00 H new ATOM 0 HA3 GLY A 40 47.541 8.242 23.870 1.00 0.00 H new ATOM 632 N GLN A 41 45.718 9.079 25.356 1.00 0.00 N ATOM 633 CA GLN A 41 44.712 9.650 26.244 1.00 0.00 C ATOM 634 C GLN A 41 43.353 9.008 25.985 1.00 0.00 C ATOM 635 O GLN A 41 42.862 9.005 24.856 1.00 0.00 O ATOM 636 CB GLN A 41 44.619 11.162 26.022 1.00 0.00 C ATOM 637 CG GLN A 41 43.682 11.780 27.062 1.00 0.00 C ATOM 638 CD GLN A 41 44.372 11.830 28.421 1.00 0.00 C ATOM 639 OE1 GLN A 41 45.375 12.525 28.585 1.00 0.00 O ATOM 640 NE2 GLN A 41 43.892 11.129 29.411 1.00 0.00 N ATOM 0 H GLN A 41 45.725 9.470 24.414 1.00 0.00 H new ATOM 0 HA GLN A 41 45.005 9.454 27.276 1.00 0.00 H new ATOM 0 HB2 GLN A 41 45.609 11.612 26.098 1.00 0.00 H new ATOM 0 HB3 GLN A 41 44.250 11.370 25.017 1.00 0.00 H new ATOM 0 HG2 GLN A 41 43.395 12.785 26.753 1.00 0.00 H new ATOM 0 HG3 GLN A 41 42.765 11.194 27.132 1.00 0.00 H new ATOM 0 HE21 GLN A 41 43.061 10.554 29.273 1.00 0.00 H new ATOM 0 HE22 GLN A 41 44.348 11.156 30.323 1.00 0.00 H new ATOM 649 N LYS A 42 42.749 8.463 27.038 1.00 0.00 N ATOM 650 CA LYS A 42 41.449 7.807 26.920 1.00 0.00 C ATOM 651 C LYS A 42 40.458 8.400 27.926 1.00 0.00 C ATOM 652 O LYS A 42 40.268 7.840 29.009 1.00 0.00 O ATOM 653 CB LYS A 42 41.603 6.302 27.160 1.00 0.00 C ATOM 654 CG LYS A 42 40.444 5.555 26.498 1.00 0.00 C ATOM 655 CD LYS A 42 39.191 5.681 27.367 1.00 0.00 C ATOM 656 CE LYS A 42 38.176 4.608 26.965 1.00 0.00 C ATOM 657 NZ LYS A 42 37.574 4.963 25.649 1.00 0.00 N ATOM 0 H LYS A 42 43.138 8.462 27.981 1.00 0.00 H new ATOM 0 HA LYS A 42 41.063 7.972 25.914 1.00 0.00 H new ATOM 0 HB2 LYS A 42 42.553 5.954 26.753 1.00 0.00 H new ATOM 0 HB3 LYS A 42 41.619 6.094 28.230 1.00 0.00 H new ATOM 0 HG2 LYS A 42 40.254 5.964 25.506 1.00 0.00 H new ATOM 0 HG3 LYS A 42 40.703 4.505 26.365 1.00 0.00 H new ATOM 0 HD2 LYS A 42 39.454 5.571 28.419 1.00 0.00 H new ATOM 0 HD3 LYS A 42 38.753 6.672 27.249 1.00 0.00 H new ATOM 0 HE2 LYS A 42 38.664 3.635 26.903 1.00 0.00 H new ATOM 0 HE3 LYS A 42 37.397 4.526 27.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 36.872 4.243 25.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 37.109 5.891 25.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 38.320 5.003 24.925 1.00 0.00 H new ATOM 671 N PRO A 43 39.829 9.516 27.613 1.00 0.00 N ATOM 672 CA PRO A 43 38.852 10.150 28.547 1.00 0.00 C ATOM 673 C PRO A 43 37.481 9.482 28.487 1.00 0.00 C ATOM 674 O PRO A 43 36.784 9.564 27.477 1.00 0.00 O ATOM 675 CB PRO A 43 38.775 11.596 28.062 1.00 0.00 C ATOM 676 CG PRO A 43 39.049 11.529 26.597 1.00 0.00 C ATOM 677 CD PRO A 43 39.948 10.311 26.370 1.00 0.00 C ATOM 0 HA PRO A 43 39.164 10.060 29.588 1.00 0.00 H new ATOM 0 HB2 PRO A 43 37.794 12.027 28.260 1.00 0.00 H new ATOM 0 HB3 PRO A 43 39.507 12.222 28.572 1.00 0.00 H new ATOM 0 HG2 PRO A 43 38.120 11.434 26.034 1.00 0.00 H new ATOM 0 HG3 PRO A 43 39.539 12.440 26.253 1.00 0.00 H new ATOM 0 HD2 PRO A 43 39.625 9.737 25.501 1.00 0.00 H new ATOM 0 HD3 PRO A 43 40.980 10.610 26.189 1.00 0.00 H new ATOM 685 N GLY A 44 37.102 8.822 29.577 1.00 0.00 N ATOM 686 CA GLY A 44 35.807 8.154 29.640 1.00 0.00 C ATOM 687 C GLY A 44 35.474 7.741 31.070 1.00 0.00 C ATOM 688 O GLY A 44 36.259 7.968 31.991 1.00 0.00 O ATOM 0 H GLY A 44 37.667 8.736 30.422 1.00 0.00 H new ATOM 0 HA2 GLY A 44 35.032 8.819 29.260 1.00 0.00 H new ATOM 0 HA3 GLY A 44 35.816 7.274 28.996 1.00 0.00 H new ATOM 692 N THR A 45 34.306 7.130 31.249 1.00 0.00 N ATOM 693 CA THR A 45 33.865 6.691 32.570 1.00 0.00 C ATOM 694 C THR A 45 33.507 5.209 32.552 1.00 0.00 C ATOM 695 O THR A 45 32.938 4.710 31.580 1.00 0.00 O ATOM 696 CB THR A 45 32.646 7.506 33.008 1.00 0.00 C ATOM 697 OG1 THR A 45 32.948 8.891 32.921 1.00 0.00 O ATOM 698 CG2 THR A 45 32.280 7.152 34.451 1.00 0.00 C ATOM 0 H THR A 45 33.648 6.928 30.496 1.00 0.00 H new ATOM 0 HA THR A 45 34.681 6.846 33.275 1.00 0.00 H new ATOM 0 HB THR A 45 31.803 7.275 32.356 1.00 0.00 H new ATOM 0 HG1 THR A 45 32.168 9.414 33.200 1.00 0.00 H new ATOM 0 HG21 THR A 45 31.412 7.734 34.759 1.00 0.00 H new ATOM 0 HG22 THR A 45 32.046 6.089 34.517 1.00 0.00 H new ATOM 0 HG23 THR A 45 33.121 7.380 35.106 1.00 0.00 H new ATOM 706 N HIS A 46 33.843 4.509 33.632 1.00 0.00 N ATOM 707 CA HIS A 46 33.537 3.087 33.739 1.00 0.00 C ATOM 708 C HIS A 46 33.020 2.757 35.136 1.00 0.00 C ATOM 709 O HIS A 46 33.367 3.475 36.060 1.00 0.00 O ATOM 710 CB HIS A 46 34.790 2.258 33.450 1.00 0.00 C ATOM 711 CG HIS A 46 35.298 2.411 32.042 1.00 0.00 C ATOM 712 ND1 HIS A 46 34.665 1.820 30.960 1.00 0.00 N ATOM 713 CD2 HIS A 46 36.379 3.081 31.523 1.00 0.00 C ATOM 714 CE1 HIS A 46 35.361 2.143 29.856 1.00 0.00 C ATOM 715 NE2 HIS A 46 36.416 2.910 30.142 1.00 0.00 N ATOM 716 OXT HIS A 46 32.285 1.791 35.261 1.00 0.00 O ATOM 0 H HIS A 46 34.325 4.901 34.441 1.00 0.00 H new ATOM 0 HA HIS A 46 32.765 2.844 33.008 1.00 0.00 H new ATOM 0 HB2 HIS A 46 35.577 2.549 34.146 1.00 0.00 H new ATOM 0 HB3 HIS A 46 34.572 1.207 33.637 1.00 0.00 H new ATOM 0 HD2 HIS A 46 37.092 3.653 32.099 1.00 0.00 H new ATOM 0 HE1 HIS A 46 35.099 1.821 28.859 1.00 0.00 H new ATOM 0 HE2 HIS A 46 37.102 3.289 29.489 1.00 0.00 H new TER 724 HIS A 46