USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 363 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+ -177:sc= 0.124 (180deg=0.105) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 21 CYS SG : rot 59:sc= 0.0732 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=-0.34) USER MOD Single : A 41 GLN : amide:sc= -0.0932 K(o=-0.093,f=-1.2) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -0.0046 X(o=-0.0046,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 17.880 21.659 22.820 1.00 0.00 N ATOM 2 CA ARG A 1 18.896 21.203 23.812 1.00 0.00 C ATOM 3 C ARG A 1 18.798 19.691 24.007 1.00 0.00 C ATOM 4 O ARG A 1 19.814 19.013 24.162 1.00 0.00 O ATOM 5 CB ARG A 1 18.659 21.913 25.147 1.00 0.00 C ATOM 6 CG ARG A 1 19.780 21.548 26.122 1.00 0.00 C ATOM 7 CD ARG A 1 19.517 22.206 27.478 1.00 0.00 C ATOM 8 NE ARG A 1 20.643 21.961 28.384 1.00 0.00 N ATOM 9 CZ ARG A 1 20.933 22.746 29.433 1.00 0.00 C ATOM 10 NH1 ARG A 1 20.223 23.807 29.731 1.00 0.00 N ATOM 11 NH2 ARG A 1 21.959 22.443 30.182 1.00 0.00 N ATOM 0 H1 ARG A 1 17.988 22.680 22.656 1.00 0.00 H new ATOM 0 H2 ARG A 1 18.016 21.149 21.924 1.00 0.00 H new ATOM 0 H3 ARG A 1 16.926 21.467 23.187 1.00 0.00 H new ATOM 0 HA ARG A 1 19.892 21.446 23.442 1.00 0.00 H new ATOM 0 HB2 ARG A 1 18.629 22.992 24.997 1.00 0.00 H new ATOM 0 HB3 ARG A 1 17.693 21.622 25.560 1.00 0.00 H new ATOM 0 HG2 ARG A 1 19.837 20.466 26.237 1.00 0.00 H new ATOM 0 HG3 ARG A 1 20.741 21.878 25.727 1.00 0.00 H new ATOM 0 HD2 ARG A 1 19.371 23.278 27.348 1.00 0.00 H new ATOM 0 HD3 ARG A 1 18.599 21.810 27.911 1.00 0.00 H new ATOM 0 HE ARG A 1 21.237 21.151 28.208 1.00 0.00 H new ATOM 0 HH11 ARG A 1 19.419 24.060 29.157 1.00 0.00 H new ATOM 0 HH12 ARG A 1 20.475 24.379 30.537 1.00 0.00 H new ATOM 0 HH21 ARG A 1 22.524 21.622 29.965 1.00 0.00 H new ATOM 0 HH22 ARG A 1 22.195 23.027 30.984 1.00 0.00 H new ATOM 25 N SER A 2 17.576 19.164 23.998 1.00 0.00 N ATOM 26 CA SER A 2 17.368 17.735 24.205 1.00 0.00 C ATOM 27 C SER A 2 18.161 16.917 23.190 1.00 0.00 C ATOM 28 O SER A 2 18.344 17.335 22.047 1.00 0.00 O ATOM 29 CB SER A 2 15.881 17.401 24.080 1.00 0.00 C ATOM 30 OG SER A 2 15.149 18.174 25.022 1.00 0.00 O ATOM 0 H SER A 2 16.721 19.701 23.851 1.00 0.00 H new ATOM 0 HA SER A 2 17.717 17.482 25.206 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.532 17.612 23.069 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.718 16.338 24.258 1.00 0.00 H new ATOM 0 HG SER A 2 14.195 17.965 24.945 1.00 0.00 H new ATOM 36 N LEU A 3 18.635 15.754 23.623 1.00 0.00 N ATOM 37 CA LEU A 3 19.411 14.875 22.750 1.00 0.00 C ATOM 38 C LEU A 3 18.645 14.488 21.481 1.00 0.00 C ATOM 39 O LEU A 3 19.258 14.137 20.473 1.00 0.00 O ATOM 40 CB LEU A 3 19.808 13.605 23.506 1.00 0.00 C ATOM 41 CG LEU A 3 20.922 13.927 24.505 1.00 0.00 C ATOM 42 CD1 LEU A 3 20.313 14.459 25.804 1.00 0.00 C ATOM 43 CD2 LEU A 3 21.723 12.658 24.805 1.00 0.00 C ATOM 0 H LEU A 3 18.497 15.397 24.569 1.00 0.00 H new ATOM 0 HA LEU A 3 20.299 15.429 22.447 1.00 0.00 H new ATOM 0 HB2 LEU A 3 18.944 13.197 24.030 1.00 0.00 H new ATOM 0 HB3 LEU A 3 20.145 12.842 22.804 1.00 0.00 H new ATOM 0 HG LEU A 3 21.580 14.683 24.076 1.00 0.00 H new ATOM 0 HD11 LEU A 3 21.109 14.687 26.513 1.00 0.00 H new ATOM 0 HD12 LEU A 3 19.743 15.364 25.595 1.00 0.00 H new ATOM 0 HD13 LEU A 3 19.652 13.705 26.231 1.00 0.00 H new ATOM 0 HD21 LEU A 3 22.516 12.888 25.516 1.00 0.00 H new ATOM 0 HD22 LEU A 3 21.062 11.903 25.230 1.00 0.00 H new ATOM 0 HD23 LEU A 3 22.162 12.278 23.882 1.00 0.00 H new ATOM 55 N LEU A 4 17.315 14.524 21.531 1.00 0.00 N ATOM 56 CA LEU A 4 16.504 14.139 20.377 1.00 0.00 C ATOM 57 C LEU A 4 16.840 14.976 19.138 1.00 0.00 C ATOM 58 O LEU A 4 16.691 14.506 18.010 1.00 0.00 O ATOM 59 CB LEU A 4 15.021 14.307 20.725 1.00 0.00 C ATOM 60 CG LEU A 4 14.145 13.694 19.629 1.00 0.00 C ATOM 61 CD1 LEU A 4 14.081 12.175 19.809 1.00 0.00 C ATOM 62 CD2 LEU A 4 12.733 14.276 19.724 1.00 0.00 C ATOM 0 H LEU A 4 16.780 14.813 22.350 1.00 0.00 H new ATOM 0 HA LEU A 4 16.724 13.098 20.141 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.808 13.828 21.681 1.00 0.00 H new ATOM 0 HB3 LEU A 4 14.785 15.365 20.839 1.00 0.00 H new ATOM 0 HG LEU A 4 14.573 13.924 18.653 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.457 11.742 19.027 1.00 0.00 H new ATOM 0 HD12 LEU A 4 15.086 11.758 19.743 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.655 11.942 20.785 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.107 13.841 18.945 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.309 14.045 20.701 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.776 15.357 19.594 1.00 0.00 H new ATOM 74 N GLU A 5 17.319 16.202 19.344 1.00 0.00 N ATOM 75 CA GLU A 5 17.626 17.090 18.223 1.00 0.00 C ATOM 76 C GLU A 5 18.851 16.628 17.427 1.00 0.00 C ATOM 77 O GLU A 5 18.987 16.966 16.251 1.00 0.00 O ATOM 78 CB GLU A 5 17.867 18.509 18.742 1.00 0.00 C ATOM 79 CG GLU A 5 16.580 19.045 19.380 1.00 0.00 C ATOM 80 CD GLU A 5 16.736 20.498 19.843 1.00 0.00 C ATOM 81 OE1 GLU A 5 17.849 21.006 19.852 1.00 0.00 O ATOM 82 OE2 GLU A 5 15.726 21.089 20.185 1.00 0.00 O ATOM 0 H GLU A 5 17.501 16.600 20.265 1.00 0.00 H new ATOM 0 HA GLU A 5 16.769 17.068 17.550 1.00 0.00 H new ATOM 0 HB2 GLU A 5 18.675 18.508 19.473 1.00 0.00 H new ATOM 0 HB3 GLU A 5 18.178 19.159 17.924 1.00 0.00 H new ATOM 0 HG2 GLU A 5 15.763 18.978 18.661 1.00 0.00 H new ATOM 0 HG3 GLU A 5 16.308 18.420 20.230 1.00 0.00 H new ATOM 89 N GLY A 6 19.739 15.861 18.057 1.00 0.00 N ATOM 90 CA GLY A 6 20.901 15.316 17.354 1.00 0.00 C ATOM 91 C GLY A 6 22.184 16.129 17.573 1.00 0.00 C ATOM 92 O GLY A 6 23.255 15.707 17.136 1.00 0.00 O ATOM 0 H GLY A 6 19.679 15.604 19.042 1.00 0.00 H new ATOM 0 HA2 GLY A 6 21.069 14.291 17.685 1.00 0.00 H new ATOM 0 HA3 GLY A 6 20.684 15.275 16.287 1.00 0.00 H new ATOM 96 N GLU A 7 22.093 17.281 18.239 1.00 0.00 N ATOM 97 CA GLU A 7 23.264 18.134 18.437 1.00 0.00 C ATOM 98 C GLU A 7 24.404 17.393 19.140 1.00 0.00 C ATOM 99 O GLU A 7 25.571 17.740 18.958 1.00 0.00 O ATOM 100 CB GLU A 7 22.874 19.362 19.261 1.00 0.00 C ATOM 101 CG GLU A 7 24.049 20.347 19.303 1.00 0.00 C ATOM 102 CD GLU A 7 23.749 21.559 20.193 1.00 0.00 C ATOM 103 OE1 GLU A 7 22.681 21.619 20.786 1.00 0.00 O ATOM 104 OE2 GLU A 7 24.607 22.423 20.269 1.00 0.00 O ATOM 0 H GLU A 7 21.230 17.641 18.646 1.00 0.00 H new ATOM 0 HA GLU A 7 23.619 18.436 17.452 1.00 0.00 H new ATOM 0 HB2 GLU A 7 21.999 19.843 18.824 1.00 0.00 H new ATOM 0 HB3 GLU A 7 22.601 19.062 20.273 1.00 0.00 H new ATOM 0 HG2 GLU A 7 24.938 19.836 19.673 1.00 0.00 H new ATOM 0 HG3 GLU A 7 24.274 20.686 18.292 1.00 0.00 H new ATOM 111 N ILE A 8 24.077 16.378 19.940 1.00 0.00 N ATOM 112 CA ILE A 8 25.102 15.601 20.631 1.00 0.00 C ATOM 113 C ILE A 8 26.083 15.004 19.611 1.00 0.00 C ATOM 114 O ILE A 8 25.651 14.626 18.520 1.00 0.00 O ATOM 115 CB ILE A 8 24.415 14.493 21.444 1.00 0.00 C ATOM 116 CG1 ILE A 8 25.461 13.713 22.247 1.00 0.00 C ATOM 117 CG2 ILE A 8 23.659 13.543 20.507 1.00 0.00 C ATOM 118 CD1 ILE A 8 24.769 12.689 23.152 1.00 0.00 C ATOM 0 H ILE A 8 23.120 16.078 20.124 1.00 0.00 H new ATOM 0 HA ILE A 8 25.669 16.242 21.306 1.00 0.00 H new ATOM 0 HB ILE A 8 23.703 14.948 22.132 1.00 0.00 H new ATOM 0 HG12 ILE A 8 26.148 13.206 21.569 1.00 0.00 H new ATOM 0 HG13 ILE A 8 26.056 14.400 22.849 1.00 0.00 H new ATOM 0 HG21 ILE A 8 23.176 12.762 21.094 1.00 0.00 H new ATOM 0 HG22 ILE A 8 22.903 14.102 19.955 1.00 0.00 H new ATOM 0 HG23 ILE A 8 24.360 13.090 19.806 1.00 0.00 H new ATOM 0 HD11 ILE A 8 25.520 12.139 23.719 1.00 0.00 H new ATOM 0 HD12 ILE A 8 24.100 13.205 23.841 1.00 0.00 H new ATOM 0 HD13 ILE A 8 24.194 11.993 22.541 1.00 0.00 H new ATOM 130 N PRO A 9 27.363 14.906 19.910 1.00 0.00 N ATOM 131 CA PRO A 9 28.339 14.297 18.952 1.00 0.00 C ATOM 132 C PRO A 9 27.942 12.875 18.571 1.00 0.00 C ATOM 133 O PRO A 9 27.415 12.128 19.396 1.00 0.00 O ATOM 134 CB PRO A 9 29.676 14.313 19.698 1.00 0.00 C ATOM 135 CG PRO A 9 29.525 15.359 20.748 1.00 0.00 C ATOM 136 CD PRO A 9 28.050 15.348 21.139 1.00 0.00 C ATOM 0 HA PRO A 9 28.381 14.849 18.013 1.00 0.00 H new ATOM 0 HB2 PRO A 9 29.892 13.340 20.140 1.00 0.00 H new ATOM 0 HB3 PRO A 9 30.500 14.547 19.024 1.00 0.00 H new ATOM 0 HG2 PRO A 9 30.159 15.144 21.608 1.00 0.00 H new ATOM 0 HG3 PRO A 9 29.822 16.337 20.370 1.00 0.00 H new ATOM 0 HD2 PRO A 9 27.861 14.668 21.969 1.00 0.00 H new ATOM 0 HD3 PRO A 9 27.712 16.336 21.453 1.00 0.00 H new ATOM 144 N PHE A 10 28.195 12.502 17.319 1.00 0.00 N ATOM 145 CA PHE A 10 27.861 11.160 16.852 1.00 0.00 C ATOM 146 C PHE A 10 28.543 10.104 17.729 1.00 0.00 C ATOM 147 O PHE A 10 29.665 10.337 18.185 1.00 0.00 O ATOM 148 CB PHE A 10 28.309 10.984 15.399 1.00 0.00 C ATOM 149 CG PHE A 10 29.748 11.378 15.158 1.00 0.00 C ATOM 150 CD1 PHE A 10 30.785 10.539 15.584 1.00 0.00 C ATOM 151 CD2 PHE A 10 30.045 12.583 14.511 1.00 0.00 C ATOM 152 CE1 PHE A 10 32.118 10.905 15.362 1.00 0.00 C ATOM 153 CE2 PHE A 10 31.378 12.950 14.289 1.00 0.00 C ATOM 154 CZ PHE A 10 32.414 12.111 14.715 1.00 0.00 C ATOM 0 H PHE A 10 28.626 13.103 16.616 1.00 0.00 H new ATOM 0 HA PHE A 10 26.781 11.031 16.916 1.00 0.00 H new ATOM 0 HB2 PHE A 10 28.173 9.942 15.109 1.00 0.00 H new ATOM 0 HB3 PHE A 10 27.665 11.581 14.754 1.00 0.00 H new ATOM 0 HD1 PHE A 10 30.556 9.609 16.084 1.00 0.00 H new ATOM 0 HD2 PHE A 10 29.245 13.230 14.183 1.00 0.00 H new ATOM 0 HE1 PHE A 10 32.918 10.257 15.690 1.00 0.00 H new ATOM 0 HE2 PHE A 10 31.606 13.880 13.789 1.00 0.00 H new ATOM 0 HZ PHE A 10 33.442 12.394 14.545 1.00 0.00 H new ATOM 164 N PRO A 11 27.923 8.967 17.979 1.00 0.00 N ATOM 165 CA PRO A 11 28.551 7.915 18.836 1.00 0.00 C ATOM 166 C PRO A 11 29.905 7.467 18.274 1.00 0.00 C ATOM 167 O PRO A 11 30.084 7.460 17.048 1.00 0.00 O ATOM 168 CB PRO A 11 27.542 6.759 18.850 1.00 0.00 C ATOM 169 CG PRO A 11 26.614 7.010 17.712 1.00 0.00 C ATOM 170 CD PRO A 11 26.608 8.520 17.481 1.00 0.00 C ATOM 0 HA PRO A 11 28.761 8.284 19.840 1.00 0.00 H new ATOM 0 HB2 PRO A 11 28.047 5.799 18.738 1.00 0.00 H new ATOM 0 HB3 PRO A 11 27.000 6.725 19.795 1.00 0.00 H new ATOM 0 HG2 PRO A 11 26.945 6.482 16.818 1.00 0.00 H new ATOM 0 HG3 PRO A 11 25.612 6.649 17.942 1.00 0.00 H new ATOM 0 HD2 PRO A 11 26.479 8.761 16.426 1.00 0.00 H new ATOM 0 HD3 PRO A 11 25.793 9.002 18.020 1.00 0.00 H new ATOM 178 N PRO A 12 30.868 7.121 19.107 1.00 0.00 N ATOM 179 CA PRO A 12 32.178 6.622 18.590 1.00 0.00 C ATOM 180 C PRO A 12 31.998 5.393 17.699 1.00 0.00 C ATOM 181 O PRO A 12 32.754 5.189 16.749 1.00 0.00 O ATOM 182 CB PRO A 12 32.985 6.273 19.847 1.00 0.00 C ATOM 183 CG PRO A 12 32.327 7.009 20.964 1.00 0.00 C ATOM 184 CD PRO A 12 30.855 7.138 20.582 1.00 0.00 C ATOM 0 HA PRO A 12 32.677 7.366 17.969 1.00 0.00 H new ATOM 0 HB2 PRO A 12 32.981 5.198 20.030 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.027 6.574 19.740 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.439 6.470 21.905 1.00 0.00 H new ATOM 0 HG3 PRO A 12 32.780 7.990 21.103 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.264 6.316 20.986 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.422 8.061 20.967 1.00 0.00 H new ATOM 192 N THR A 13 30.980 4.584 17.992 1.00 0.00 N ATOM 193 CA THR A 13 30.685 3.428 17.151 1.00 0.00 C ATOM 194 C THR A 13 30.369 3.849 15.717 1.00 0.00 C ATOM 195 O THR A 13 30.734 3.154 14.766 1.00 0.00 O ATOM 196 CB THR A 13 29.497 2.657 17.731 1.00 0.00 C ATOM 197 OG1 THR A 13 29.753 2.354 19.095 1.00 0.00 O ATOM 198 CG2 THR A 13 29.293 1.359 16.949 1.00 0.00 C ATOM 0 H THR A 13 30.357 4.705 18.790 1.00 0.00 H new ATOM 0 HA THR A 13 31.569 2.790 17.132 1.00 0.00 H new ATOM 0 HB THR A 13 28.597 3.267 17.655 1.00 0.00 H new ATOM 0 HG1 THR A 13 28.993 1.862 19.469 1.00 0.00 H new ATOM 0 HG21 THR A 13 28.446 0.813 17.365 1.00 0.00 H new ATOM 0 HG22 THR A 13 29.096 1.592 15.903 1.00 0.00 H new ATOM 0 HG23 THR A 13 30.191 0.746 17.021 1.00 0.00 H new ATOM 206 N SER A 14 29.721 5.004 15.554 1.00 0.00 N ATOM 207 CA SER A 14 29.378 5.474 14.216 1.00 0.00 C ATOM 208 C SER A 14 30.630 5.748 13.395 1.00 0.00 C ATOM 209 O SER A 14 30.763 5.260 12.268 1.00 0.00 O ATOM 210 CB SER A 14 28.541 6.750 14.304 1.00 0.00 C ATOM 211 OG SER A 14 28.215 7.185 12.991 1.00 0.00 O ATOM 0 H SER A 14 29.430 5.618 16.315 1.00 0.00 H new ATOM 0 HA SER A 14 28.801 4.691 13.724 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.631 6.564 14.875 1.00 0.00 H new ATOM 0 HB3 SER A 14 29.095 7.527 14.831 1.00 0.00 H new ATOM 0 HG SER A 14 27.677 8.002 13.041 1.00 0.00 H new ATOM 217 N ILE A 15 31.563 6.512 13.970 1.00 0.00 N ATOM 218 CA ILE A 15 32.803 6.794 13.249 1.00 0.00 C ATOM 219 C ILE A 15 33.563 5.506 12.927 1.00 0.00 C ATOM 220 O ILE A 15 34.231 5.422 11.894 1.00 0.00 O ATOM 221 CB ILE A 15 33.683 7.791 14.016 1.00 0.00 C ATOM 222 CG1 ILE A 15 34.898 8.160 13.162 1.00 0.00 C ATOM 223 CG2 ILE A 15 34.157 7.210 15.349 1.00 0.00 C ATOM 224 CD1 ILE A 15 35.549 9.427 13.720 1.00 0.00 C ATOM 0 H ILE A 15 31.489 6.931 14.897 1.00 0.00 H new ATOM 0 HA ILE A 15 32.534 7.261 12.301 1.00 0.00 H new ATOM 0 HB ILE A 15 33.086 8.678 14.226 1.00 0.00 H new ATOM 0 HG12 ILE A 15 35.616 7.340 13.160 1.00 0.00 H new ATOM 0 HG13 ILE A 15 34.594 8.320 12.128 1.00 0.00 H new ATOM 0 HG21 ILE A 15 34.777 7.943 15.865 1.00 0.00 H new ATOM 0 HG22 ILE A 15 33.293 6.966 15.967 1.00 0.00 H new ATOM 0 HG23 ILE A 15 34.739 6.307 15.166 1.00 0.00 H new ATOM 0 HD11 ILE A 15 36.414 9.690 13.112 1.00 0.00 H new ATOM 0 HD12 ILE A 15 34.829 10.245 13.699 1.00 0.00 H new ATOM 0 HD13 ILE A 15 35.868 9.250 14.747 1.00 0.00 H new ATOM 236 N LEU A 16 33.441 4.488 13.785 1.00 0.00 N ATOM 237 CA LEU A 16 34.045 3.193 13.480 1.00 0.00 C ATOM 238 C LEU A 16 33.466 2.614 12.192 1.00 0.00 C ATOM 239 O LEU A 16 34.186 2.005 11.397 1.00 0.00 O ATOM 240 CB LEU A 16 33.806 2.222 14.642 1.00 0.00 C ATOM 241 CG LEU A 16 34.521 0.892 14.381 1.00 0.00 C ATOM 242 CD1 LEU A 16 36.037 1.087 14.474 1.00 0.00 C ATOM 243 CD2 LEU A 16 34.067 -0.132 15.425 1.00 0.00 C ATOM 0 H LEU A 16 32.942 4.534 14.674 1.00 0.00 H new ATOM 0 HA LEU A 16 35.117 3.336 13.341 1.00 0.00 H new ATOM 0 HB2 LEU A 16 34.168 2.661 15.572 1.00 0.00 H new ATOM 0 HB3 LEU A 16 32.737 2.049 14.766 1.00 0.00 H new ATOM 0 HG LEU A 16 34.273 0.535 13.382 1.00 0.00 H new ATOM 0 HD11 LEU A 16 36.538 0.137 14.287 1.00 0.00 H new ATOM 0 HD12 LEU A 16 36.356 1.818 13.731 1.00 0.00 H new ATOM 0 HD13 LEU A 16 36.297 1.445 15.470 1.00 0.00 H new ATOM 0 HD21 LEU A 16 34.571 -1.082 15.246 1.00 0.00 H new ATOM 0 HD22 LEU A 16 34.317 0.230 16.422 1.00 0.00 H new ATOM 0 HD23 LEU A 16 32.989 -0.274 15.350 1.00 0.00 H new ATOM 255 N LEU A 17 32.169 2.834 11.965 1.00 0.00 N ATOM 256 CA LEU A 17 31.561 2.397 10.712 1.00 0.00 C ATOM 257 C LEU A 17 32.226 3.074 9.517 1.00 0.00 C ATOM 258 O LEU A 17 32.419 2.452 8.470 1.00 0.00 O ATOM 259 CB LEU A 17 30.065 2.719 10.717 1.00 0.00 C ATOM 260 CG LEU A 17 29.402 2.105 9.482 1.00 0.00 C ATOM 261 CD1 LEU A 17 29.329 0.586 9.645 1.00 0.00 C ATOM 262 CD2 LEU A 17 27.987 2.668 9.333 1.00 0.00 C ATOM 0 H LEU A 17 31.536 3.300 12.615 1.00 0.00 H new ATOM 0 HA LEU A 17 31.703 1.320 10.623 1.00 0.00 H new ATOM 0 HB2 LEU A 17 29.602 2.328 11.623 1.00 0.00 H new ATOM 0 HB3 LEU A 17 29.915 3.799 10.723 1.00 0.00 H new ATOM 0 HG LEU A 17 29.988 2.348 8.595 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.857 0.148 8.766 1.00 0.00 H new ATOM 0 HD12 LEU A 17 30.336 0.183 9.755 1.00 0.00 H new ATOM 0 HD13 LEU A 17 28.742 0.343 10.531 1.00 0.00 H new ATOM 0 HD21 LEU A 17 27.513 2.232 8.454 1.00 0.00 H new ATOM 0 HD22 LEU A 17 27.403 2.423 10.220 1.00 0.00 H new ATOM 0 HD23 LEU A 17 28.036 3.751 9.219 1.00 0.00 H new ATOM 274 N LEU A 18 32.607 4.343 9.685 1.00 0.00 N ATOM 275 CA LEU A 18 33.316 5.041 8.615 1.00 0.00 C ATOM 276 C LEU A 18 34.637 4.351 8.291 1.00 0.00 C ATOM 277 O LEU A 18 35.037 4.270 7.128 1.00 0.00 O ATOM 278 CB LEU A 18 33.577 6.497 9.010 1.00 0.00 C ATOM 279 CG LEU A 18 32.255 7.196 9.348 1.00 0.00 C ATOM 280 CD1 LEU A 18 32.543 8.623 9.819 1.00 0.00 C ATOM 281 CD2 LEU A 18 31.360 7.250 8.106 1.00 0.00 C ATOM 0 H LEU A 18 32.442 4.894 10.528 1.00 0.00 H new ATOM 0 HA LEU A 18 32.686 5.017 7.726 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.247 6.534 9.869 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.075 7.020 8.194 1.00 0.00 H new ATOM 0 HG LEU A 18 31.748 6.639 10.135 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.605 9.123 10.060 1.00 0.00 H new ATOM 0 HD12 LEU A 18 33.176 8.593 10.706 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.053 9.171 9.027 1.00 0.00 H new ATOM 0 HD21 LEU A 18 30.423 7.748 8.354 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.867 7.804 7.316 1.00 0.00 H new ATOM 0 HD23 LEU A 18 31.152 6.236 7.763 1.00 0.00 H new ATOM 293 N LEU A 19 35.303 3.824 9.319 1.00 0.00 N ATOM 294 CA LEU A 19 36.502 3.021 9.087 1.00 0.00 C ATOM 295 C LEU A 19 36.188 1.784 8.247 1.00 0.00 C ATOM 296 O LEU A 19 37.013 1.345 7.444 1.00 0.00 O ATOM 297 CB LEU A 19 37.143 2.611 10.417 1.00 0.00 C ATOM 298 CG LEU A 19 37.513 3.859 11.228 1.00 0.00 C ATOM 299 CD1 LEU A 19 38.037 3.442 12.606 1.00 0.00 C ATOM 300 CD2 LEU A 19 38.600 4.649 10.492 1.00 0.00 C ATOM 0 H LEU A 19 35.040 3.935 10.298 1.00 0.00 H new ATOM 0 HA LEU A 19 37.210 3.636 8.531 1.00 0.00 H new ATOM 0 HB2 LEU A 19 36.452 1.989 10.986 1.00 0.00 H new ATOM 0 HB3 LEU A 19 38.034 2.011 10.231 1.00 0.00 H new ATOM 0 HG LEU A 19 36.627 4.483 11.348 1.00 0.00 H new ATOM 0 HD11 LEU A 19 38.299 4.331 13.180 1.00 0.00 H new ATOM 0 HD12 LEU A 19 37.265 2.883 13.135 1.00 0.00 H new ATOM 0 HD13 LEU A 19 38.920 2.815 12.485 1.00 0.00 H new ATOM 0 HD21 LEU A 19 38.861 5.535 11.071 1.00 0.00 H new ATOM 0 HD22 LEU A 19 39.484 4.023 10.368 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.230 4.951 9.512 1.00 0.00 H new ATOM 312 N ALA A 20 34.981 1.240 8.403 1.00 0.00 N ATOM 313 CA ALA A 20 34.555 0.124 7.563 1.00 0.00 C ATOM 314 C ALA A 20 34.525 0.536 6.094 1.00 0.00 C ATOM 315 O ALA A 20 34.921 -0.228 5.210 1.00 0.00 O ATOM 316 CB ALA A 20 33.165 -0.350 7.991 1.00 0.00 C ATOM 0 H ALA A 20 34.293 1.548 9.090 1.00 0.00 H new ATOM 0 HA ALA A 20 35.270 -0.690 7.684 1.00 0.00 H new ATOM 0 HB1 ALA A 20 32.854 -1.183 7.360 1.00 0.00 H new ATOM 0 HB2 ALA A 20 33.196 -0.675 9.031 1.00 0.00 H new ATOM 0 HB3 ALA A 20 32.453 0.469 7.888 1.00 0.00 H new ATOM 322 N CYS A 21 34.083 1.766 5.836 1.00 0.00 N ATOM 323 CA CYS A 21 34.103 2.284 4.473 1.00 0.00 C ATOM 324 C CYS A 21 35.531 2.321 3.937 1.00 0.00 C ATOM 325 O CYS A 21 35.778 2.013 2.768 1.00 0.00 O ATOM 326 CB CYS A 21 33.504 3.692 4.439 1.00 0.00 C ATOM 327 SG CYS A 21 31.842 3.658 5.154 1.00 0.00 S ATOM 0 H CYS A 21 33.715 2.409 6.537 1.00 0.00 H new ATOM 0 HA CYS A 21 33.507 1.623 3.843 1.00 0.00 H new ATOM 0 HB2 CYS A 21 34.137 4.382 4.997 1.00 0.00 H new ATOM 0 HB3 CYS A 21 33.463 4.056 3.413 1.00 0.00 H new ATOM 0 HG CYS A 21 31.906 3.229 6.379 1.00 0.00 H new ATOM 333 N ILE A 22 36.481 2.686 4.798 1.00 0.00 N ATOM 334 CA ILE A 22 37.883 2.667 4.395 1.00 0.00 C ATOM 335 C ILE A 22 38.312 1.258 3.987 1.00 0.00 C ATOM 336 O ILE A 22 39.114 1.092 3.066 1.00 0.00 O ATOM 337 CB ILE A 22 38.771 3.168 5.543 1.00 0.00 C ATOM 338 CG1 ILE A 22 38.308 4.554 6.026 1.00 0.00 C ATOM 339 CG2 ILE A 22 40.226 3.261 5.075 1.00 0.00 C ATOM 340 CD1 ILE A 22 38.292 5.583 4.884 1.00 0.00 C ATOM 0 H ILE A 22 36.310 2.991 5.756 1.00 0.00 H new ATOM 0 HA ILE A 22 37.999 3.328 3.536 1.00 0.00 H new ATOM 0 HB ILE A 22 38.692 2.460 6.368 1.00 0.00 H new ATOM 0 HG12 ILE A 22 37.310 4.474 6.456 1.00 0.00 H new ATOM 0 HG13 ILE A 22 38.970 4.902 6.819 1.00 0.00 H new ATOM 0 HG21 ILE A 22 40.850 3.617 5.895 1.00 0.00 H new ATOM 0 HG22 ILE A 22 40.570 2.276 4.758 1.00 0.00 H new ATOM 0 HG23 ILE A 22 40.295 3.956 4.238 1.00 0.00 H new ATOM 0 HD11 ILE A 22 37.959 6.547 5.268 1.00 0.00 H new ATOM 0 HD12 ILE A 22 39.296 5.684 4.471 1.00 0.00 H new ATOM 0 HD13 ILE A 22 37.610 5.249 4.103 1.00 0.00 H new ATOM 352 N PHE A 23 37.765 0.239 4.655 1.00 0.00 N ATOM 353 CA PHE A 23 38.086 -1.136 4.279 1.00 0.00 C ATOM 354 C PHE A 23 37.681 -1.420 2.835 1.00 0.00 C ATOM 355 O PHE A 23 38.394 -2.123 2.113 1.00 0.00 O ATOM 356 CB PHE A 23 37.380 -2.122 5.211 1.00 0.00 C ATOM 357 CG PHE A 23 37.810 -3.554 5.004 1.00 0.00 C ATOM 358 CD1 PHE A 23 37.129 -4.364 4.087 1.00 0.00 C ATOM 359 CD2 PHE A 23 38.890 -4.073 5.728 1.00 0.00 C ATOM 360 CE1 PHE A 23 37.527 -5.692 3.895 1.00 0.00 C ATOM 361 CE2 PHE A 23 39.289 -5.401 5.536 1.00 0.00 C ATOM 362 CZ PHE A 23 38.607 -6.211 4.619 1.00 0.00 C ATOM 0 H PHE A 23 37.117 0.336 5.436 1.00 0.00 H new ATOM 0 HA PHE A 23 39.165 -1.262 4.369 1.00 0.00 H new ATOM 0 HB2 PHE A 23 37.576 -1.837 6.245 1.00 0.00 H new ATOM 0 HB3 PHE A 23 36.303 -2.048 5.058 1.00 0.00 H new ATOM 0 HD1 PHE A 23 36.296 -3.964 3.528 1.00 0.00 H new ATOM 0 HD2 PHE A 23 39.416 -3.448 6.435 1.00 0.00 H new ATOM 0 HE1 PHE A 23 37.001 -6.316 3.188 1.00 0.00 H new ATOM 0 HE2 PHE A 23 40.122 -5.801 6.095 1.00 0.00 H new ATOM 0 HZ PHE A 23 38.914 -7.236 4.471 1.00 0.00 H new ATOM 372 N LEU A 24 36.553 -0.850 2.400 1.00 0.00 N ATOM 373 CA LEU A 24 36.159 -0.995 0.999 1.00 0.00 C ATOM 374 C LEU A 24 37.212 -0.395 0.071 1.00 0.00 C ATOM 375 O LEU A 24 37.494 -0.946 -0.997 1.00 0.00 O ATOM 376 CB LEU A 24 34.801 -0.323 0.732 1.00 0.00 C ATOM 377 CG LEU A 24 33.614 -1.221 1.125 1.00 0.00 C ATOM 378 CD1 LEU A 24 33.559 -2.454 0.219 1.00 0.00 C ATOM 379 CD2 LEU A 24 33.718 -1.663 2.590 1.00 0.00 C ATOM 0 H LEU A 24 35.916 -0.301 2.977 1.00 0.00 H new ATOM 0 HA LEU A 24 36.071 -2.062 0.796 1.00 0.00 H new ATOM 0 HB2 LEU A 24 34.746 0.612 1.289 1.00 0.00 H new ATOM 0 HB3 LEU A 24 34.726 -0.069 -0.325 1.00 0.00 H new ATOM 0 HG LEU A 24 32.700 -0.640 1.002 1.00 0.00 H new ATOM 0 HD11 LEU A 24 32.715 -3.080 0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 24 33.439 -2.139 -0.818 1.00 0.00 H new ATOM 0 HD13 LEU A 24 34.484 -3.022 0.321 1.00 0.00 H new ATOM 0 HD21 LEU A 24 32.867 -2.296 2.840 1.00 0.00 H new ATOM 0 HD22 LEU A 24 34.642 -2.223 2.737 1.00 0.00 H new ATOM 0 HD23 LEU A 24 33.719 -0.785 3.236 1.00 0.00 H new ATOM 391 N ILE A 25 37.829 0.713 0.492 1.00 0.00 N ATOM 392 CA ILE A 25 38.942 1.271 -0.278 1.00 0.00 C ATOM 393 C ILE A 25 40.092 0.266 -0.386 1.00 0.00 C ATOM 394 O ILE A 25 40.787 0.218 -1.402 1.00 0.00 O ATOM 395 CB ILE A 25 39.441 2.580 0.350 1.00 0.00 C ATOM 396 CG1 ILE A 25 38.276 3.566 0.479 1.00 0.00 C ATOM 397 CG2 ILE A 25 40.517 3.203 -0.545 1.00 0.00 C ATOM 398 CD1 ILE A 25 38.732 4.802 1.257 1.00 0.00 C ATOM 0 H ILE A 25 37.585 1.229 1.338 1.00 0.00 H new ATOM 0 HA ILE A 25 38.575 1.486 -1.282 1.00 0.00 H new ATOM 0 HB ILE A 25 39.856 2.366 1.335 1.00 0.00 H new ATOM 0 HG12 ILE A 25 37.922 3.857 -0.510 1.00 0.00 H new ATOM 0 HG13 ILE A 25 37.439 3.090 0.990 1.00 0.00 H new ATOM 0 HG21 ILE A 25 40.870 4.132 -0.097 1.00 0.00 H new ATOM 0 HG22 ILE A 25 41.352 2.510 -0.647 1.00 0.00 H new ATOM 0 HG23 ILE A 25 40.096 3.411 -1.529 1.00 0.00 H new ATOM 0 HD11 ILE A 25 37.901 5.502 1.347 1.00 0.00 H new ATOM 0 HD12 ILE A 25 39.065 4.504 2.251 1.00 0.00 H new ATOM 0 HD13 ILE A 25 39.555 5.282 0.728 1.00 0.00 H new ATOM 410 N ALA A 26 40.275 -0.562 0.644 1.00 0.00 N ATOM 411 CA ALA A 26 41.293 -1.604 0.582 1.00 0.00 C ATOM 412 C ALA A 26 41.005 -2.564 -0.566 1.00 0.00 C ATOM 413 O ALA A 26 41.915 -2.969 -1.294 1.00 0.00 O ATOM 414 CB ALA A 26 41.330 -2.377 1.901 1.00 0.00 C ATOM 0 H ALA A 26 39.742 -0.531 1.513 1.00 0.00 H new ATOM 0 HA ALA A 26 42.261 -1.132 0.412 1.00 0.00 H new ATOM 0 HB1 ALA A 26 42.093 -3.153 1.846 1.00 0.00 H new ATOM 0 HB2 ALA A 26 41.566 -1.694 2.717 1.00 0.00 H new ATOM 0 HB3 ALA A 26 40.358 -2.836 2.081 1.00 0.00 H new ATOM 420 N ILE A 27 39.729 -2.908 -0.746 1.00 0.00 N ATOM 421 CA ILE A 27 39.354 -3.772 -1.863 1.00 0.00 C ATOM 422 C ILE A 27 39.737 -3.125 -3.196 1.00 0.00 C ATOM 423 O ILE A 27 40.145 -3.817 -4.132 1.00 0.00 O ATOM 424 CB ILE A 27 37.847 -4.059 -1.823 1.00 0.00 C ATOM 425 CG1 ILE A 27 37.490 -4.709 -0.482 1.00 0.00 C ATOM 426 CG2 ILE A 27 37.463 -5.017 -2.957 1.00 0.00 C ATOM 427 CD1 ILE A 27 35.971 -4.853 -0.364 1.00 0.00 C ATOM 0 H ILE A 27 38.957 -2.611 -0.150 1.00 0.00 H new ATOM 0 HA ILE A 27 39.895 -4.714 -1.771 1.00 0.00 H new ATOM 0 HB ILE A 27 37.304 -3.121 -1.942 1.00 0.00 H new ATOM 0 HG12 ILE A 27 37.964 -5.687 -0.404 1.00 0.00 H new ATOM 0 HG13 ILE A 27 37.872 -4.103 0.340 1.00 0.00 H new ATOM 0 HG21 ILE A 27 36.392 -5.214 -2.920 1.00 0.00 H new ATOM 0 HG22 ILE A 27 37.716 -4.565 -3.916 1.00 0.00 H new ATOM 0 HG23 ILE A 27 38.008 -5.954 -2.842 1.00 0.00 H new ATOM 0 HD11 ILE A 27 35.722 -5.316 0.591 1.00 0.00 H new ATOM 0 HD12 ILE A 27 35.507 -3.869 -0.422 1.00 0.00 H new ATOM 0 HD13 ILE A 27 35.600 -5.477 -1.177 1.00 0.00 H new ATOM 439 N LEU A 28 39.638 -1.796 -3.276 1.00 0.00 N ATOM 440 CA LEU A 28 40.117 -1.094 -4.468 1.00 0.00 C ATOM 441 C LEU A 28 41.611 -1.334 -4.684 1.00 0.00 C ATOM 442 O LEU A 28 42.078 -1.438 -5.820 1.00 0.00 O ATOM 443 CB LEU A 28 39.849 0.409 -4.353 1.00 0.00 C ATOM 444 CG LEU A 28 40.149 1.083 -5.694 1.00 0.00 C ATOM 445 CD1 LEU A 28 39.056 0.724 -6.702 1.00 0.00 C ATOM 446 CD2 LEU A 28 40.187 2.601 -5.503 1.00 0.00 C ATOM 0 H LEU A 28 39.242 -1.198 -2.551 1.00 0.00 H new ATOM 0 HA LEU A 28 39.572 -1.490 -5.325 1.00 0.00 H new ATOM 0 HB2 LEU A 28 38.811 0.584 -4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.471 0.841 -3.569 1.00 0.00 H new ATOM 0 HG LEU A 28 41.114 0.738 -6.066 1.00 0.00 H new ATOM 0 HD11 LEU A 28 39.270 1.204 -7.657 1.00 0.00 H new ATOM 0 HD12 LEU A 28 39.027 -0.357 -6.838 1.00 0.00 H new ATOM 0 HD13 LEU A 28 38.091 1.069 -6.331 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.401 3.083 -6.457 1.00 0.00 H new ATOM 0 HD22 LEU A 28 39.222 2.945 -5.131 1.00 0.00 H new ATOM 0 HD23 LEU A 28 40.966 2.858 -4.785 1.00 0.00 H new ATOM 458 N ALA A 29 42.358 -1.467 -3.587 1.00 0.00 N ATOM 459 CA ALA A 29 43.773 -1.811 -3.686 1.00 0.00 C ATOM 460 C ALA A 29 43.956 -3.171 -4.354 1.00 0.00 C ATOM 461 O ALA A 29 44.878 -3.366 -5.147 1.00 0.00 O ATOM 462 CB ALA A 29 44.400 -1.838 -2.291 1.00 0.00 C ATOM 0 H ALA A 29 42.012 -1.344 -2.635 1.00 0.00 H new ATOM 0 HA ALA A 29 44.267 -1.054 -4.295 1.00 0.00 H new ATOM 0 HB1 ALA A 29 45.456 -2.095 -2.372 1.00 0.00 H new ATOM 0 HB2 ALA A 29 44.300 -0.856 -1.828 1.00 0.00 H new ATOM 0 HB3 ALA A 29 43.891 -2.582 -1.678 1.00 0.00 H new ATOM 468 N ALA A 30 43.053 -4.104 -4.054 1.00 0.00 N ATOM 469 CA ALA A 30 43.098 -5.412 -4.699 1.00 0.00 C ATOM 470 C ALA A 30 42.941 -5.273 -6.212 1.00 0.00 C ATOM 471 O ALA A 30 43.610 -5.966 -6.981 1.00 0.00 O ATOM 472 CB ALA A 30 41.982 -6.303 -4.149 1.00 0.00 C ATOM 0 H ALA A 30 42.296 -3.981 -3.382 1.00 0.00 H new ATOM 0 HA ALA A 30 44.066 -5.866 -4.487 1.00 0.00 H new ATOM 0 HB1 ALA A 30 42.022 -7.278 -4.635 1.00 0.00 H new ATOM 0 HB2 ALA A 30 42.113 -6.428 -3.074 1.00 0.00 H new ATOM 0 HB3 ALA A 30 41.016 -5.839 -4.346 1.00 0.00 H new ATOM 478 N SER A 31 42.081 -4.349 -6.638 1.00 0.00 N ATOM 479 CA SER A 31 41.937 -4.076 -8.065 1.00 0.00 C ATOM 480 C SER A 31 43.263 -3.617 -8.669 1.00 0.00 C ATOM 481 O SER A 31 43.614 -3.999 -9.789 1.00 0.00 O ATOM 482 CB SER A 31 40.875 -2.999 -8.286 1.00 0.00 C ATOM 483 OG SER A 31 39.668 -3.396 -7.649 1.00 0.00 O ATOM 0 H SER A 31 41.485 -3.788 -6.029 1.00 0.00 H new ATOM 0 HA SER A 31 41.630 -4.998 -8.558 1.00 0.00 H new ATOM 0 HB2 SER A 31 41.217 -2.046 -7.882 1.00 0.00 H new ATOM 0 HB3 SER A 31 40.706 -2.851 -9.353 1.00 0.00 H new ATOM 0 HG SER A 31 38.984 -2.708 -7.786 1.00 0.00 H new ATOM 489 N ALA A 32 44.029 -2.835 -7.908 1.00 0.00 N ATOM 490 CA ALA A 32 45.345 -2.412 -8.374 1.00 0.00 C ATOM 491 C ALA A 32 46.244 -3.621 -8.614 1.00 0.00 C ATOM 492 O ALA A 32 47.009 -3.659 -9.582 1.00 0.00 O ATOM 493 CB ALA A 32 45.994 -1.489 -7.340 1.00 0.00 C ATOM 0 H ALA A 32 43.767 -2.489 -6.985 1.00 0.00 H new ATOM 0 HA ALA A 32 45.220 -1.874 -9.314 1.00 0.00 H new ATOM 0 HB1 ALA A 32 46.976 -1.178 -7.696 1.00 0.00 H new ATOM 0 HB2 ALA A 32 45.366 -0.610 -7.192 1.00 0.00 H new ATOM 0 HB3 ALA A 32 46.102 -2.021 -6.395 1.00 0.00 H new ATOM 499 N LEU A 33 46.142 -4.619 -7.736 1.00 0.00 N ATOM 500 CA LEU A 33 46.916 -5.842 -7.923 1.00 0.00 C ATOM 501 C LEU A 33 46.566 -6.511 -9.250 1.00 0.00 C ATOM 502 O LEU A 33 47.437 -7.071 -9.918 1.00 0.00 O ATOM 503 CB LEU A 33 46.645 -6.817 -6.773 1.00 0.00 C ATOM 504 CG LEU A 33 46.975 -6.152 -5.433 1.00 0.00 C ATOM 505 CD1 LEU A 33 46.607 -7.101 -4.290 1.00 0.00 C ATOM 506 CD2 LEU A 33 48.473 -5.841 -5.364 1.00 0.00 C ATOM 0 H LEU A 33 45.546 -4.606 -6.908 1.00 0.00 H new ATOM 0 HA LEU A 33 47.973 -5.575 -7.934 1.00 0.00 H new ATOM 0 HB2 LEU A 33 45.600 -7.127 -6.787 1.00 0.00 H new ATOM 0 HB3 LEU A 33 47.246 -7.717 -6.899 1.00 0.00 H new ATOM 0 HG LEU A 33 46.407 -5.226 -5.343 1.00 0.00 H new ATOM 0 HD11 LEU A 33 46.841 -6.629 -3.336 1.00 0.00 H new ATOM 0 HD12 LEU A 33 45.541 -7.325 -4.332 1.00 0.00 H new ATOM 0 HD13 LEU A 33 47.176 -8.025 -4.387 1.00 0.00 H new ATOM 0 HD21 LEU A 33 48.703 -5.368 -4.409 1.00 0.00 H new ATOM 0 HD22 LEU A 33 49.041 -6.766 -5.457 1.00 0.00 H new ATOM 0 HD23 LEU A 33 48.742 -5.167 -6.177 1.00 0.00 H new ATOM 518 N TRP A 34 45.296 -6.425 -9.654 1.00 0.00 N ATOM 519 CA TRP A 34 44.910 -6.908 -10.981 1.00 0.00 C ATOM 520 C TRP A 34 45.672 -6.172 -12.085 1.00 0.00 C ATOM 521 O TRP A 34 46.016 -6.755 -13.116 1.00 0.00 O ATOM 522 CB TRP A 34 43.405 -6.729 -11.192 1.00 0.00 C ATOM 523 CG TRP A 34 42.881 -7.463 -12.384 1.00 0.00 C ATOM 524 CD1 TRP A 34 42.428 -6.880 -13.518 1.00 0.00 C ATOM 525 CD2 TRP A 34 42.747 -8.901 -12.582 1.00 0.00 C ATOM 526 NE1 TRP A 34 42.023 -7.867 -14.398 1.00 0.00 N ATOM 527 CE2 TRP A 34 42.201 -9.130 -13.868 1.00 0.00 C ATOM 528 CE3 TRP A 34 43.043 -10.017 -11.780 1.00 0.00 C ATOM 529 CZ2 TRP A 34 41.957 -10.422 -14.340 1.00 0.00 C ATOM 530 CZ3 TRP A 34 42.800 -11.316 -12.250 1.00 0.00 C ATOM 531 CH2 TRP A 34 42.259 -11.519 -13.527 1.00 0.00 C ATOM 0 H TRP A 34 44.535 -6.036 -9.097 1.00 0.00 H new ATOM 0 HA TRP A 34 45.163 -7.967 -11.035 1.00 0.00 H new ATOM 0 HB2 TRP A 34 42.878 -7.073 -10.302 1.00 0.00 H new ATOM 0 HB3 TRP A 34 43.185 -5.667 -11.303 1.00 0.00 H new ATOM 0 HD1 TRP A 34 42.389 -5.817 -13.705 1.00 0.00 H new ATOM 0 HE1 TRP A 34 41.640 -7.684 -15.325 1.00 0.00 H new ATOM 0 HE3 TRP A 34 43.461 -9.873 -10.794 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 41.539 -10.572 -15.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 43.031 -12.165 -11.624 1.00 0.00 H new ATOM 0 HH2 TRP A 34 42.075 -12.522 -13.883 1.00 0.00 H new ATOM 542 N ALA A 35 45.992 -4.901 -11.839 1.00 0.00 N ATOM 543 CA ALA A 35 46.812 -4.145 -12.780 1.00 0.00 C ATOM 544 C ALA A 35 48.182 -4.798 -12.941 1.00 0.00 C ATOM 545 O ALA A 35 48.733 -4.847 -14.041 1.00 0.00 O ATOM 546 CB ALA A 35 46.987 -2.710 -12.281 1.00 0.00 C ATOM 0 H ALA A 35 45.701 -4.382 -11.010 1.00 0.00 H new ATOM 0 HA ALA A 35 46.309 -4.136 -13.747 1.00 0.00 H new ATOM 0 HB1 ALA A 35 47.600 -2.151 -12.988 1.00 0.00 H new ATOM 0 HB2 ALA A 35 46.010 -2.234 -12.192 1.00 0.00 H new ATOM 0 HB3 ALA A 35 47.475 -2.721 -11.307 1.00 0.00 H new ATOM 552 N ALA A 36 48.726 -5.295 -11.833 1.00 0.00 N ATOM 553 CA ALA A 36 49.964 -6.067 -11.883 1.00 0.00 C ATOM 554 C ALA A 36 49.801 -7.345 -12.706 1.00 0.00 C ATOM 555 O ALA A 36 50.739 -7.788 -13.367 1.00 0.00 O ATOM 556 CB ALA A 36 50.404 -6.429 -10.463 1.00 0.00 C ATOM 0 H ALA A 36 48.334 -5.179 -10.899 1.00 0.00 H new ATOM 0 HA ALA A 36 50.722 -5.449 -12.365 1.00 0.00 H new ATOM 0 HB1 ALA A 36 51.328 -7.005 -10.504 1.00 0.00 H new ATOM 0 HB2 ALA A 36 50.570 -5.517 -9.890 1.00 0.00 H new ATOM 0 HB3 ALA A 36 49.627 -7.023 -9.982 1.00 0.00 H new ATOM 562 N ALA A 37 48.615 -7.949 -12.639 1.00 0.00 N ATOM 563 CA ALA A 37 48.338 -9.165 -13.401 1.00 0.00 C ATOM 564 C ALA A 37 48.475 -8.951 -14.908 1.00 0.00 C ATOM 565 O ALA A 37 48.841 -9.872 -15.637 1.00 0.00 O ATOM 566 CB ALA A 37 46.923 -9.656 -13.088 1.00 0.00 C ATOM 0 H ALA A 37 47.836 -7.619 -12.069 1.00 0.00 H new ATOM 0 HA ALA A 37 49.076 -9.910 -13.103 1.00 0.00 H new ATOM 0 HB1 ALA A 37 46.718 -10.563 -13.657 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.839 -9.870 -12.022 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.202 -8.886 -13.361 1.00 0.00 H new ATOM 572 N TRP A 38 48.164 -7.745 -15.374 1.00 0.00 N ATOM 573 CA TRP A 38 48.318 -7.422 -16.793 1.00 0.00 C ATOM 574 C TRP A 38 49.752 -7.632 -17.294 1.00 0.00 C ATOM 575 O TRP A 38 49.966 -7.860 -18.484 1.00 0.00 O ATOM 576 CB TRP A 38 47.884 -5.978 -17.050 1.00 0.00 C ATOM 577 CG TRP A 38 46.403 -5.826 -17.190 1.00 0.00 C ATOM 578 CD1 TRP A 38 45.551 -5.526 -16.183 1.00 0.00 C ATOM 579 CD2 TRP A 38 45.585 -5.964 -18.389 1.00 0.00 C ATOM 580 NE1 TRP A 38 44.264 -5.471 -16.686 1.00 0.00 N ATOM 581 CE2 TRP A 38 44.232 -5.733 -18.041 1.00 0.00 C ATOM 582 CE3 TRP A 38 45.882 -6.263 -19.730 1.00 0.00 C ATOM 583 CZ2 TRP A 38 43.211 -5.797 -18.993 1.00 0.00 C ATOM 584 CZ3 TRP A 38 44.860 -6.329 -20.688 1.00 0.00 C ATOM 585 CH2 TRP A 38 43.528 -6.097 -20.322 1.00 0.00 C ATOM 0 H TRP A 38 47.808 -6.981 -14.799 1.00 0.00 H new ATOM 0 HA TRP A 38 47.679 -8.108 -17.349 1.00 0.00 H new ATOM 0 HB2 TRP A 38 48.232 -5.349 -16.230 1.00 0.00 H new ATOM 0 HB3 TRP A 38 48.368 -5.616 -17.957 1.00 0.00 H new ATOM 0 HD1 TRP A 38 45.830 -5.357 -15.154 1.00 0.00 H new ATOM 0 HE1 TRP A 38 43.439 -5.262 -16.124 1.00 0.00 H new ATOM 0 HE3 TRP A 38 46.905 -6.443 -20.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 42.186 -5.616 -18.705 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 45.102 -6.560 -21.715 1.00 0.00 H new ATOM 0 HH2 TRP A 38 42.746 -6.150 -21.065 1.00 0.00 H new ATOM 596 N HIS A 39 50.729 -7.556 -16.395 1.00 0.00 N ATOM 597 CA HIS A 39 52.131 -7.739 -16.774 1.00 0.00 C ATOM 598 C HIS A 39 52.384 -9.091 -17.451 1.00 0.00 C ATOM 599 O HIS A 39 53.342 -9.234 -18.211 1.00 0.00 O ATOM 600 CB HIS A 39 53.020 -7.623 -15.533 1.00 0.00 C ATOM 601 CG HIS A 39 54.490 -7.739 -15.835 1.00 0.00 C ATOM 602 ND1 HIS A 39 55.153 -8.955 -15.822 1.00 0.00 N ATOM 603 CD2 HIS A 39 55.438 -6.799 -16.162 1.00 0.00 C ATOM 604 CE1 HIS A 39 56.440 -8.720 -16.131 1.00 0.00 C ATOM 605 NE2 HIS A 39 56.669 -7.423 -16.347 1.00 0.00 N ATOM 0 H HIS A 39 50.580 -7.370 -15.403 1.00 0.00 H new ATOM 0 HA HIS A 39 52.374 -6.958 -17.494 1.00 0.00 H new ATOM 0 HB2 HIS A 39 52.831 -6.665 -15.049 1.00 0.00 H new ATOM 0 HB3 HIS A 39 52.741 -8.400 -14.822 1.00 0.00 H new ATOM 0 HD2 HIS A 39 55.256 -5.739 -16.260 1.00 0.00 H new ATOM 0 HE1 HIS A 39 57.197 -9.488 -16.197 1.00 0.00 H new ATOM 0 HE2 HIS A 39 57.555 -6.983 -16.594 1.00 0.00 H new ATOM 613 N GLY A 40 51.534 -10.078 -17.182 1.00 0.00 N ATOM 614 CA GLY A 40 51.747 -11.429 -17.694 1.00 0.00 C ATOM 615 C GLY A 40 51.899 -11.466 -19.216 1.00 0.00 C ATOM 616 O GLY A 40 52.521 -12.386 -19.749 1.00 0.00 O ATOM 0 H GLY A 40 50.694 -9.969 -16.614 1.00 0.00 H new ATOM 0 HA2 GLY A 40 52.640 -11.851 -17.233 1.00 0.00 H new ATOM 0 HA3 GLY A 40 50.908 -12.061 -17.401 1.00 0.00 H new ATOM 620 N GLN A 41 51.340 -10.480 -19.917 1.00 0.00 N ATOM 621 CA GLN A 41 51.423 -10.454 -21.375 1.00 0.00 C ATOM 622 C GLN A 41 52.878 -10.497 -21.834 1.00 0.00 C ATOM 623 O GLN A 41 53.757 -9.919 -21.195 1.00 0.00 O ATOM 624 CB GLN A 41 50.753 -9.189 -21.915 1.00 0.00 C ATOM 625 CG GLN A 41 49.259 -9.220 -21.582 1.00 0.00 C ATOM 626 CD GLN A 41 48.581 -7.928 -22.034 1.00 0.00 C ATOM 627 OE1 GLN A 41 49.245 -6.918 -22.271 1.00 0.00 O ATOM 628 NE2 GLN A 41 47.283 -7.900 -22.169 1.00 0.00 N ATOM 0 H GLN A 41 50.831 -9.698 -19.504 1.00 0.00 H new ATOM 0 HA GLN A 41 50.907 -11.332 -21.763 1.00 0.00 H new ATOM 0 HB2 GLN A 41 51.216 -8.305 -21.477 1.00 0.00 H new ATOM 0 HB3 GLN A 41 50.895 -9.122 -22.994 1.00 0.00 H new ATOM 0 HG2 GLN A 41 48.790 -10.074 -22.071 1.00 0.00 H new ATOM 0 HG3 GLN A 41 49.123 -9.352 -20.509 1.00 0.00 H new ATOM 0 HE21 GLN A 41 46.732 -8.736 -21.973 1.00 0.00 H new ATOM 0 HE22 GLN A 41 46.820 -7.043 -22.470 1.00 0.00 H new ATOM 637 N LYS A 42 53.125 -11.183 -22.946 1.00 0.00 N ATOM 638 CA LYS A 42 54.482 -11.320 -23.463 1.00 0.00 C ATOM 639 C LYS A 42 55.108 -9.942 -23.705 1.00 0.00 C ATOM 640 O LYS A 42 54.393 -9.014 -24.086 1.00 0.00 O ATOM 641 CB LYS A 42 54.464 -12.110 -24.773 1.00 0.00 C ATOM 642 CG LYS A 42 54.008 -13.545 -24.498 1.00 0.00 C ATOM 643 CD LYS A 42 53.859 -14.299 -25.821 1.00 0.00 C ATOM 644 CE LYS A 42 55.217 -14.859 -26.248 1.00 0.00 C ATOM 645 NZ LYS A 42 55.460 -16.155 -25.554 1.00 0.00 N ATOM 0 H LYS A 42 52.409 -11.649 -23.503 1.00 0.00 H new ATOM 0 HA LYS A 42 55.080 -11.854 -22.724 1.00 0.00 H new ATOM 0 HB2 LYS A 42 53.792 -11.634 -25.488 1.00 0.00 H new ATOM 0 HB3 LYS A 42 55.457 -12.113 -25.222 1.00 0.00 H new ATOM 0 HG2 LYS A 42 54.732 -14.051 -23.859 1.00 0.00 H new ATOM 0 HG3 LYS A 42 53.059 -13.539 -23.962 1.00 0.00 H new ATOM 0 HD2 LYS A 42 53.139 -15.109 -25.710 1.00 0.00 H new ATOM 0 HD3 LYS A 42 53.472 -13.631 -26.590 1.00 0.00 H new ATOM 0 HE2 LYS A 42 55.240 -15.003 -27.328 1.00 0.00 H new ATOM 0 HE3 LYS A 42 56.008 -14.150 -26.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 56.383 -16.536 -25.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 55.455 -16.004 -24.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 54.711 -16.831 -25.808 1.00 0.00 H new ATOM 659 N PRO A 43 56.400 -9.771 -23.501 1.00 0.00 N ATOM 660 CA PRO A 43 57.060 -8.448 -23.750 1.00 0.00 C ATOM 661 C PRO A 43 56.882 -7.961 -25.190 1.00 0.00 C ATOM 662 O PRO A 43 56.942 -6.760 -25.456 1.00 0.00 O ATOM 663 CB PRO A 43 58.541 -8.684 -23.426 1.00 0.00 C ATOM 664 CG PRO A 43 58.732 -10.161 -23.472 1.00 0.00 C ATOM 665 CD PRO A 43 57.394 -10.773 -23.067 1.00 0.00 C ATOM 0 HA PRO A 43 56.615 -7.665 -23.136 1.00 0.00 H new ATOM 0 HB2 PRO A 43 59.185 -8.183 -24.149 1.00 0.00 H new ATOM 0 HB3 PRO A 43 58.795 -8.286 -22.443 1.00 0.00 H new ATOM 0 HG2 PRO A 43 59.023 -10.486 -24.471 1.00 0.00 H new ATOM 0 HG3 PRO A 43 59.525 -10.473 -22.792 1.00 0.00 H new ATOM 0 HD2 PRO A 43 57.231 -11.735 -23.554 1.00 0.00 H new ATOM 0 HD3 PRO A 43 57.343 -10.947 -21.992 1.00 0.00 H new ATOM 673 N GLY A 44 56.664 -8.892 -26.116 1.00 0.00 N ATOM 674 CA GLY A 44 56.520 -8.543 -27.524 1.00 0.00 C ATOM 675 C GLY A 44 55.396 -7.533 -27.733 1.00 0.00 C ATOM 676 O GLY A 44 54.379 -7.568 -27.040 1.00 0.00 O ATOM 0 H GLY A 44 56.584 -9.889 -25.916 1.00 0.00 H new ATOM 0 HA2 GLY A 44 57.457 -8.129 -27.896 1.00 0.00 H new ATOM 0 HA3 GLY A 44 56.316 -9.443 -28.105 1.00 0.00 H new ATOM 680 N THR A 45 55.590 -6.634 -28.693 1.00 0.00 N ATOM 681 CA THR A 45 54.577 -5.633 -29.009 1.00 0.00 C ATOM 682 C THR A 45 53.256 -6.304 -29.370 1.00 0.00 C ATOM 683 O THR A 45 53.238 -7.383 -29.963 1.00 0.00 O ATOM 684 CB THR A 45 55.047 -4.765 -30.179 1.00 0.00 C ATOM 685 OG1 THR A 45 55.227 -5.581 -31.328 1.00 0.00 O ATOM 686 CG2 THR A 45 56.370 -4.088 -29.819 1.00 0.00 C ATOM 0 H THR A 45 56.434 -6.578 -29.263 1.00 0.00 H new ATOM 0 HA THR A 45 54.425 -5.006 -28.130 1.00 0.00 H new ATOM 0 HB THR A 45 54.298 -4.001 -30.388 1.00 0.00 H new ATOM 0 HG1 THR A 45 55.526 -5.027 -32.079 1.00 0.00 H new ATOM 0 HG21 THR A 45 56.702 -3.471 -30.654 1.00 0.00 H new ATOM 0 HG22 THR A 45 56.230 -3.462 -28.938 1.00 0.00 H new ATOM 0 HG23 THR A 45 57.122 -4.848 -29.608 1.00 0.00 H new ATOM 694 N HIS A 46 52.151 -5.659 -29.008 1.00 0.00 N ATOM 695 CA HIS A 46 50.827 -6.202 -29.298 1.00 0.00 C ATOM 696 C HIS A 46 49.899 -5.105 -29.809 1.00 0.00 C ATOM 697 O HIS A 46 49.033 -5.414 -30.611 1.00 0.00 O ATOM 698 CB HIS A 46 50.233 -6.829 -28.036 1.00 0.00 C ATOM 699 CG HIS A 46 50.012 -5.841 -26.923 1.00 0.00 C ATOM 700 ND1 HIS A 46 51.055 -5.343 -26.159 1.00 0.00 N ATOM 701 CD2 HIS A 46 48.873 -5.249 -26.434 1.00 0.00 C ATOM 702 CE1 HIS A 46 50.530 -4.491 -25.261 1.00 0.00 C ATOM 703 NE2 HIS A 46 49.204 -4.396 -25.384 1.00 0.00 N ATOM 704 OXT HIS A 46 50.068 -3.971 -29.391 1.00 0.00 O ATOM 0 H HIS A 46 52.145 -4.765 -28.516 1.00 0.00 H new ATOM 0 HA HIS A 46 50.928 -6.965 -30.070 1.00 0.00 H new ATOM 0 HB2 HIS A 46 49.283 -7.301 -28.287 1.00 0.00 H new ATOM 0 HB3 HIS A 46 50.898 -7.618 -27.684 1.00 0.00 H new ATOM 0 HD2 HIS A 46 47.874 -5.419 -26.807 1.00 0.00 H new ATOM 0 HE1 HIS A 46 51.111 -3.949 -24.529 1.00 0.00 H new ATOM 0 HE2 HIS A 46 48.570 -3.822 -24.828 1.00 0.00 H new TER 712 HIS A 46