USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 441 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 GLN : amide:sc= -0.26 K(o=-0.23,f=-1.2) USER MOD Set 1.2: A 12 GLN : amide:sc= 0.0349 X(o=-0.23,f=-0.29) USER MOD Single : A 1 MET CE :methyl 158:sc= -1.59 (180deg=-2.08) USER MOD Single : A 1 MET N :NH3+ 153:sc= -0.121 (180deg=-0.329) USER MOD Single : A 19 THR OG1 : rot 92:sc= 1.09 USER MOD Single : A 29 HIS : no HD1:sc= -4.08 K(o=-4.1,f=-6.2!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 72:sc= 1 USER MOD Single : A 39 ASN : amide:sc= -4.39 K(o=-4.4,f=-6.9!) USER MOD Single : A 45 SER OG : rot -54:sc= 0.0361 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 142:sc= 0.549 (180deg=0.0328) USER MOD Single : A 50 GLN : amide:sc= -2.01 K(o=-2,f=-4.7!) USER MOD Single : A 51 THR OG1 : rot 160:sc= -0.372 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -6.115 -27.999 8.351 1.00 0.00 N ATOM 2 CA MET A 1 -5.670 -29.004 7.350 1.00 0.00 C ATOM 3 C MET A 1 -4.628 -28.417 6.404 1.00 0.00 C ATOM 4 O MET A 1 -4.531 -28.823 5.246 1.00 0.00 O ATOM 5 CB MET A 1 -6.891 -29.479 6.561 1.00 0.00 C ATOM 6 CG MET A 1 -7.820 -30.377 7.361 1.00 0.00 C ATOM 7 SD MET A 1 -9.562 -30.060 7.018 1.00 0.00 S ATOM 8 CE MET A 1 -9.538 -29.945 5.230 1.00 0.00 C ATOM 0 H1 MET A 1 -7.082 -28.223 8.662 1.00 0.00 H new ATOM 0 H2 MET A 1 -5.475 -28.018 9.170 1.00 0.00 H new ATOM 0 H3 MET A 1 -6.101 -27.052 7.922 1.00 0.00 H new ATOM 0 HA MET A 1 -5.206 -29.844 7.868 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.449 -28.610 6.214 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.554 -30.016 5.675 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.594 -31.419 7.136 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.631 -30.232 8.425 1.00 0.00 H new ATOM 0 HE1 MET A 1 -10.536 -30.142 4.839 1.00 0.00 H new ATOM 0 HE2 MET A 1 -9.223 -28.944 4.934 1.00 0.00 H new ATOM 0 HE3 MET A 1 -8.840 -30.679 4.828 1.00 0.00 H new ATOM 18 N TRP A 2 -3.848 -27.461 6.908 1.00 0.00 N ATOM 19 CA TRP A 2 -2.805 -26.807 6.117 1.00 0.00 C ATOM 20 C TRP A 2 -3.269 -26.530 4.689 1.00 0.00 C ATOM 21 O TRP A 2 -2.475 -26.571 3.749 1.00 0.00 O ATOM 22 CB TRP A 2 -1.542 -27.670 6.093 1.00 0.00 C ATOM 23 CG TRP A 2 -1.150 -28.189 7.443 1.00 0.00 C ATOM 24 CD1 TRP A 2 -0.972 -27.457 8.582 1.00 0.00 C ATOM 25 CD2 TRP A 2 -0.885 -29.551 7.794 1.00 0.00 C ATOM 26 NE1 TRP A 2 -0.614 -28.282 9.621 1.00 0.00 N ATOM 27 CE2 TRP A 2 -0.554 -29.572 9.163 1.00 0.00 C ATOM 28 CE3 TRP A 2 -0.898 -30.756 7.085 1.00 0.00 C ATOM 29 CZ2 TRP A 2 -0.238 -30.750 9.835 1.00 0.00 C ATOM 30 CZ3 TRP A 2 -0.583 -31.925 7.754 1.00 0.00 C ATOM 31 CH2 TRP A 2 -0.258 -31.915 9.116 1.00 0.00 C ATOM 0 H TRP A 2 -3.919 -27.120 7.867 1.00 0.00 H new ATOM 0 HA TRP A 2 -2.585 -25.850 6.590 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.699 -28.513 5.420 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -0.719 -27.085 5.684 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -1.095 -26.387 8.655 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -0.424 -27.983 10.577 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -1.149 -30.774 6.035 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 0.014 -30.745 10.885 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -0.588 -32.862 7.217 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -0.018 -32.845 9.609 1.00 0.00 H new ATOM 42 N ARG A 3 -4.559 -26.246 4.534 1.00 0.00 N ATOM 43 CA ARG A 3 -5.131 -25.959 3.220 1.00 0.00 C ATOM 44 C ARG A 3 -4.794 -27.066 2.223 1.00 0.00 C ATOM 45 O ARG A 3 -4.377 -26.794 1.094 1.00 0.00 O ATOM 46 CB ARG A 3 -4.619 -24.613 2.703 1.00 0.00 C ATOM 47 CG ARG A 3 -4.683 -23.498 3.736 1.00 0.00 C ATOM 48 CD ARG A 3 -3.558 -22.494 3.540 1.00 0.00 C ATOM 49 NE ARG A 3 -3.650 -21.378 4.479 1.00 0.00 N ATOM 50 CZ ARG A 3 -3.275 -21.449 5.754 1.00 0.00 C ATOM 51 NH1 ARG A 3 -2.784 -22.580 6.247 1.00 0.00 N ATOM 52 NH2 ARG A 3 -3.391 -20.387 6.539 1.00 0.00 N ATOM 0 H ARG A 3 -5.229 -26.208 5.302 1.00 0.00 H new ATOM 0 HA ARG A 3 -6.215 -25.912 3.325 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -3.588 -24.730 2.371 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -5.204 -24.322 1.831 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -5.644 -22.988 3.664 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -4.622 -23.924 4.737 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -2.599 -22.996 3.666 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -3.587 -22.112 2.519 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.024 -20.493 4.137 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -2.693 -23.400 5.648 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -2.498 -22.628 7.225 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -3.768 -19.516 6.166 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -3.104 -20.441 7.516 1.00 0.00 H new ATOM 66 N ILE A 4 -4.972 -28.314 2.648 1.00 0.00 N ATOM 67 CA ILE A 4 -4.687 -29.468 1.797 1.00 0.00 C ATOM 68 C ILE A 4 -3.346 -29.314 1.086 1.00 0.00 C ATOM 69 O ILE A 4 -3.154 -29.841 -0.010 1.00 0.00 O ATOM 70 CB ILE A 4 -5.791 -29.683 0.744 1.00 0.00 C ATOM 71 CG1 ILE A 4 -7.175 -29.511 1.375 1.00 0.00 C ATOM 72 CG2 ILE A 4 -5.660 -31.062 0.112 1.00 0.00 C ATOM 73 CD1 ILE A 4 -7.430 -30.445 2.538 1.00 0.00 C ATOM 0 H ILE A 4 -5.313 -28.553 3.579 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.649 -30.337 2.454 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.674 -28.932 -0.038 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -7.285 -28.481 1.716 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -7.936 -29.677 0.613 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -6.447 -31.199 -0.630 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -4.687 -31.150 -0.371 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -5.752 -31.826 0.884 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -8.429 -30.267 2.935 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -7.353 -31.478 2.199 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -6.691 -30.264 3.319 1.00 0.00 H new ATOM 85 N TRP A 5 -2.428 -28.579 1.719 1.00 0.00 N ATOM 86 CA TRP A 5 -1.095 -28.332 1.165 1.00 0.00 C ATOM 87 C TRP A 5 -1.087 -27.064 0.316 1.00 0.00 C ATOM 88 O TRP A 5 -0.155 -26.262 0.393 1.00 0.00 O ATOM 89 CB TRP A 5 -0.605 -29.523 0.333 1.00 0.00 C ATOM 90 CG TRP A 5 0.885 -29.566 0.179 1.00 0.00 C ATOM 91 CD1 TRP A 5 1.808 -29.732 1.171 1.00 0.00 C ATOM 92 CD2 TRP A 5 1.625 -29.438 -1.041 1.00 0.00 C ATOM 93 NE1 TRP A 5 3.077 -29.717 0.643 1.00 0.00 N ATOM 94 CE2 TRP A 5 2.990 -29.538 -0.713 1.00 0.00 C ATOM 95 CE3 TRP A 5 1.266 -29.251 -2.379 1.00 0.00 C ATOM 96 CZ2 TRP A 5 3.995 -29.456 -1.675 1.00 0.00 C ATOM 97 CZ3 TRP A 5 2.264 -29.170 -3.332 1.00 0.00 C ATOM 98 CH2 TRP A 5 3.614 -29.273 -2.976 1.00 0.00 C ATOM 0 H TRP A 5 -2.587 -28.140 2.626 1.00 0.00 H new ATOM 0 HA TRP A 5 -0.413 -28.199 2.005 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -0.942 -30.448 0.802 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -1.064 -29.481 -0.655 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.575 -29.857 2.218 1.00 0.00 H new ATOM 0 HE1 TRP A 5 3.942 -29.822 1.174 1.00 0.00 H new ATOM 0 HE3 TRP A 5 0.227 -29.171 -2.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 5.037 -29.534 -1.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.998 -29.025 -4.369 1.00 0.00 H new ATOM 0 HH2 TRP A 5 4.370 -29.207 -3.744 1.00 0.00 H new ATOM 109 N GLN A 6 -2.127 -26.888 -0.494 1.00 0.00 N ATOM 110 CA GLN A 6 -2.233 -25.715 -1.356 1.00 0.00 C ATOM 111 C GLN A 6 -3.559 -25.704 -2.115 1.00 0.00 C ATOM 112 O GLN A 6 -4.139 -24.645 -2.352 1.00 0.00 O ATOM 113 CB GLN A 6 -1.065 -25.678 -2.344 1.00 0.00 C ATOM 114 CG GLN A 6 -0.445 -24.300 -2.502 1.00 0.00 C ATOM 115 CD GLN A 6 0.387 -23.895 -1.302 1.00 0.00 C ATOM 116 OE1 GLN A 6 -0.146 -23.481 -0.272 1.00 0.00 O ATOM 117 NE2 GLN A 6 1.704 -24.011 -1.428 1.00 0.00 N ATOM 0 H GLN A 6 -2.907 -27.541 -0.572 1.00 0.00 H new ATOM 0 HA GLN A 6 -2.196 -24.829 -0.723 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -0.297 -26.377 -2.012 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.412 -26.025 -3.317 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.181 -24.287 -3.394 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.235 -23.565 -2.656 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.104 -24.359 -2.299 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.315 -23.753 -0.653 1.00 0.00 H new ATOM 126 N LEU A 7 -4.027 -26.889 -2.502 1.00 0.00 N ATOM 127 CA LEU A 7 -5.279 -27.017 -3.244 1.00 0.00 C ATOM 128 C LEU A 7 -5.133 -26.456 -4.655 1.00 0.00 C ATOM 129 O LEU A 7 -5.176 -27.197 -5.636 1.00 0.00 O ATOM 130 CB LEU A 7 -6.419 -26.302 -2.515 1.00 0.00 C ATOM 131 CG LEU A 7 -6.381 -26.408 -0.988 1.00 0.00 C ATOM 132 CD1 LEU A 7 -6.055 -25.058 -0.365 1.00 0.00 C ATOM 133 CD2 LEU A 7 -7.703 -26.938 -0.454 1.00 0.00 C ATOM 0 H LEU A 7 -3.557 -27.775 -2.314 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.518 -28.078 -3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.401 -25.248 -2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.367 -26.708 -2.868 1.00 0.00 H new ATOM 0 HG LEU A 7 -5.595 -27.111 -0.714 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -6.033 -25.154 0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -5.081 -24.719 -0.719 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.817 -24.332 -0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.655 -27.006 0.633 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.508 -26.262 -0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.894 -27.927 -0.871 1.00 0.00 H new ATOM 145 N PHE A 8 -4.960 -25.142 -4.750 1.00 0.00 N ATOM 146 CA PHE A 8 -4.808 -24.482 -6.041 1.00 0.00 C ATOM 147 C PHE A 8 -3.350 -24.113 -6.295 1.00 0.00 C ATOM 148 O PHE A 8 -2.752 -24.571 -7.268 1.00 0.00 O ATOM 149 CB PHE A 8 -5.681 -23.228 -6.103 1.00 0.00 C ATOM 150 CG PHE A 8 -7.080 -23.493 -6.579 1.00 0.00 C ATOM 151 CD1 PHE A 8 -7.804 -24.566 -6.082 1.00 0.00 C ATOM 152 CD2 PHE A 8 -7.673 -22.672 -7.525 1.00 0.00 C ATOM 153 CE1 PHE A 8 -9.091 -24.813 -6.518 1.00 0.00 C ATOM 154 CE2 PHE A 8 -8.959 -22.915 -7.966 1.00 0.00 C ATOM 155 CZ PHE A 8 -9.670 -23.986 -7.462 1.00 0.00 C ATOM 0 H PHE A 8 -4.922 -24.513 -3.948 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.129 -25.178 -6.816 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.723 -22.775 -5.112 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -5.212 -22.501 -6.766 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -7.356 -25.216 -5.345 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -7.123 -21.832 -7.922 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -9.644 -25.652 -6.122 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.408 -22.268 -8.705 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.676 -24.177 -7.805 1.00 0.00 H new ATOM 165 N ASP A 9 -2.797 -23.282 -5.403 1.00 0.00 N ATOM 166 CA ASP A 9 -1.404 -22.810 -5.476 1.00 0.00 C ATOM 167 C ASP A 9 -1.308 -21.390 -6.050 1.00 0.00 C ATOM 168 O ASP A 9 -0.824 -20.487 -5.365 1.00 0.00 O ATOM 169 CB ASP A 9 -0.506 -23.769 -6.273 1.00 0.00 C ATOM 170 CG ASP A 9 0.903 -23.829 -5.718 1.00 0.00 C ATOM 171 OD1 ASP A 9 1.327 -22.851 -5.067 1.00 0.00 O ATOM 172 OD2 ASP A 9 1.582 -24.855 -5.934 1.00 0.00 O ATOM 0 H ASP A 9 -3.308 -22.913 -4.601 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.040 -22.786 -4.449 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.942 -24.768 -6.260 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.471 -23.450 -7.315 1.00 0.00 H new ATOM 177 N PRO A 10 -1.759 -21.146 -7.300 1.00 0.00 N ATOM 178 CA PRO A 10 -1.694 -19.806 -7.897 1.00 0.00 C ATOM 179 C PRO A 10 -2.375 -18.755 -7.026 1.00 0.00 C ATOM 180 O PRO A 10 -1.940 -17.604 -6.970 1.00 0.00 O ATOM 181 CB PRO A 10 -2.442 -19.961 -9.223 1.00 0.00 C ATOM 182 CG PRO A 10 -2.347 -21.411 -9.543 1.00 0.00 C ATOM 183 CD PRO A 10 -2.361 -22.125 -8.222 1.00 0.00 C ATOM 0 HA PRO A 10 -0.665 -19.465 -8.014 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -3.481 -19.643 -9.131 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.990 -19.352 -10.006 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -3.182 -21.729 -10.168 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -1.434 -21.630 -10.096 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -3.374 -22.392 -7.920 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.785 -23.050 -8.259 1.00 0.00 H new ATOM 191 N ARG A 11 -3.445 -19.159 -6.350 1.00 0.00 N ATOM 192 CA ARG A 11 -4.188 -18.253 -5.481 1.00 0.00 C ATOM 193 C ARG A 11 -3.373 -17.894 -4.244 1.00 0.00 C ATOM 194 O ARG A 11 -3.265 -16.723 -3.879 1.00 0.00 O ATOM 195 CB ARG A 11 -5.516 -18.887 -5.064 1.00 0.00 C ATOM 196 CG ARG A 11 -6.640 -17.881 -4.885 1.00 0.00 C ATOM 197 CD ARG A 11 -7.548 -17.833 -6.104 1.00 0.00 C ATOM 198 NE ARG A 11 -6.893 -17.205 -7.249 1.00 0.00 N ATOM 199 CZ ARG A 11 -7.403 -17.190 -8.479 1.00 0.00 C ATOM 200 NH1 ARG A 11 -8.571 -17.771 -8.727 1.00 0.00 N ATOM 201 NH2 ARG A 11 -6.744 -16.595 -9.463 1.00 0.00 N ATOM 0 H ARG A 11 -3.817 -20.108 -6.387 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.389 -17.339 -6.039 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.811 -19.619 -5.815 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.373 -19.429 -4.129 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.226 -18.143 -4.004 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.219 -16.892 -4.705 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.852 -18.845 -6.370 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.456 -17.282 -5.858 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.992 -16.751 -7.097 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.082 -18.231 -7.974 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.957 -17.757 -9.671 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -5.846 -16.148 -9.278 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -7.135 -16.584 -10.405 1.00 0.00 H new ATOM 215 N GLN A 12 -2.803 -18.907 -3.600 1.00 0.00 N ATOM 216 CA GLN A 12 -1.998 -18.697 -2.402 1.00 0.00 C ATOM 217 C GLN A 12 -0.823 -17.767 -2.689 1.00 0.00 C ATOM 218 O GLN A 12 -0.626 -16.766 -1.998 1.00 0.00 O ATOM 219 CB GLN A 12 -1.485 -20.035 -1.865 1.00 0.00 C ATOM 220 CG GLN A 12 -1.428 -20.100 -0.347 1.00 0.00 C ATOM 221 CD GLN A 12 -0.130 -19.550 0.211 1.00 0.00 C ATOM 222 OE1 GLN A 12 -0.031 -18.365 0.530 1.00 0.00 O ATOM 223 NE2 GLN A 12 0.874 -20.411 0.331 1.00 0.00 N ATOM 0 H GLN A 12 -2.884 -19.882 -3.888 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.631 -18.229 -1.648 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.129 -20.835 -2.231 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -0.488 -20.220 -2.266 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -2.265 -19.539 0.069 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -1.548 -21.135 -0.026 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.747 -21.384 0.054 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.772 -20.099 0.700 1.00 0.00 H new ATOM 232 N ALA A 13 -0.046 -18.103 -3.712 1.00 0.00 N ATOM 233 CA ALA A 13 1.108 -17.298 -4.090 1.00 0.00 C ATOM 234 C ALA A 13 0.681 -15.904 -4.534 1.00 0.00 C ATOM 235 O ALA A 13 1.395 -14.925 -4.315 1.00 0.00 O ATOM 236 CB ALA A 13 1.894 -17.988 -5.195 1.00 0.00 C ATOM 0 H ALA A 13 -0.195 -18.927 -4.294 1.00 0.00 H new ATOM 0 HA ALA A 13 1.749 -17.193 -3.215 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.753 -17.375 -5.467 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.239 -18.961 -4.844 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.254 -18.123 -6.067 1.00 0.00 H new ATOM 242 N LEU A 14 -0.493 -15.820 -5.154 1.00 0.00 N ATOM 243 CA LEU A 14 -1.018 -14.545 -5.626 1.00 0.00 C ATOM 244 C LEU A 14 -1.417 -13.662 -4.451 1.00 0.00 C ATOM 245 O LEU A 14 -1.183 -12.453 -4.462 1.00 0.00 O ATOM 246 CB LEU A 14 -2.222 -14.772 -6.542 1.00 0.00 C ATOM 247 CG LEU A 14 -1.883 -14.972 -8.020 1.00 0.00 C ATOM 248 CD1 LEU A 14 -3.103 -15.457 -8.787 1.00 0.00 C ATOM 249 CD2 LEU A 14 -1.349 -13.681 -8.622 1.00 0.00 C ATOM 0 H LEU A 14 -1.098 -16.620 -5.341 1.00 0.00 H new ATOM 0 HA LEU A 14 -0.234 -14.040 -6.191 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.768 -15.647 -6.189 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.894 -13.919 -6.451 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.107 -15.734 -8.096 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.842 -15.594 -9.837 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.441 -16.406 -8.371 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.901 -14.720 -8.704 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.113 -13.841 -9.674 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.103 -12.899 -8.534 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.448 -13.377 -8.090 1.00 0.00 H new ATOM 261 N VAL A 15 -2.010 -14.274 -3.434 1.00 0.00 N ATOM 262 CA VAL A 15 -2.430 -13.544 -2.246 1.00 0.00 C ATOM 263 C VAL A 15 -1.220 -13.078 -1.445 1.00 0.00 C ATOM 264 O VAL A 15 -1.274 -12.060 -0.755 1.00 0.00 O ATOM 265 CB VAL A 15 -3.335 -14.405 -1.343 1.00 0.00 C ATOM 266 CG1 VAL A 15 -3.856 -13.589 -0.170 1.00 0.00 C ATOM 267 CG2 VAL A 15 -4.486 -14.995 -2.145 1.00 0.00 C ATOM 0 H VAL A 15 -2.211 -15.274 -3.408 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.999 -12.678 -2.585 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.740 -15.227 -0.946 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -4.493 -14.215 0.455 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.016 -13.223 0.420 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.433 -12.743 -0.543 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.114 -15.600 -1.490 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.081 -14.189 -2.575 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.089 -15.620 -2.945 1.00 0.00 H new ATOM 277 N GLY A 16 -0.123 -13.824 -1.549 1.00 0.00 N ATOM 278 CA GLY A 16 1.085 -13.462 -0.838 1.00 0.00 C ATOM 279 C GLY A 16 1.771 -12.277 -1.475 1.00 0.00 C ATOM 280 O GLY A 16 2.004 -11.258 -0.825 1.00 0.00 O ATOM 0 H GLY A 16 -0.052 -14.671 -2.113 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.842 -13.228 0.198 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.767 -14.312 -0.821 1.00 0.00 H new ATOM 284 N LEU A 17 2.085 -12.410 -2.757 1.00 0.00 N ATOM 285 CA LEU A 17 2.736 -11.346 -3.498 1.00 0.00 C ATOM 286 C LEU A 17 1.847 -10.110 -3.560 1.00 0.00 C ATOM 287 O LEU A 17 2.290 -8.995 -3.283 1.00 0.00 O ATOM 288 CB LEU A 17 3.061 -11.828 -4.909 1.00 0.00 C ATOM 289 CG LEU A 17 1.888 -12.450 -5.666 1.00 0.00 C ATOM 290 CD1 LEU A 17 1.192 -11.404 -6.522 1.00 0.00 C ATOM 291 CD2 LEU A 17 2.368 -13.615 -6.519 1.00 0.00 C ATOM 0 H LEU A 17 1.897 -13.250 -3.304 1.00 0.00 H new ATOM 0 HA LEU A 17 3.660 -11.078 -2.985 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.440 -10.985 -5.486 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.865 -12.561 -4.850 1.00 0.00 H new ATOM 0 HG LEU A 17 1.167 -12.830 -4.942 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.359 -11.864 -7.054 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.817 -10.603 -5.885 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.900 -10.993 -7.242 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.522 -14.048 -7.052 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.107 -13.260 -7.238 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.820 -14.373 -5.879 1.00 0.00 H new ATOM 303 N ALA A 18 0.587 -10.322 -3.925 1.00 0.00 N ATOM 304 CA ALA A 18 -0.377 -9.234 -4.027 1.00 0.00 C ATOM 305 C ALA A 18 -0.505 -8.483 -2.706 1.00 0.00 C ATOM 306 O ALA A 18 -0.470 -7.255 -2.677 1.00 0.00 O ATOM 307 CB ALA A 18 -1.732 -9.768 -4.465 1.00 0.00 C ATOM 0 H ALA A 18 0.209 -11.241 -4.156 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.014 -8.533 -4.778 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.442 -8.944 -4.537 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.636 -10.250 -5.438 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.091 -10.493 -3.735 1.00 0.00 H new ATOM 313 N THR A 19 -0.651 -9.226 -1.613 1.00 0.00 N ATOM 314 CA THR A 19 -0.782 -8.617 -0.294 1.00 0.00 C ATOM 315 C THR A 19 0.510 -7.907 0.101 1.00 0.00 C ATOM 316 O THR A 19 0.483 -6.874 0.763 1.00 0.00 O ATOM 317 CB THR A 19 -1.143 -9.678 0.749 1.00 0.00 C ATOM 318 OG1 THR A 19 -2.409 -10.247 0.465 1.00 0.00 O ATOM 319 CG2 THR A 19 -1.193 -9.140 2.164 1.00 0.00 C ATOM 0 H THR A 19 -0.681 -10.246 -1.614 1.00 0.00 H new ATOM 0 HA THR A 19 -1.583 -7.879 -0.335 1.00 0.00 H new ATOM 0 HB THR A 19 -0.348 -10.422 0.689 1.00 0.00 H new ATOM 0 HG1 THR A 19 -2.291 -11.046 -0.090 1.00 0.00 H new ATOM 0 HG21 THR A 19 -1.454 -9.945 2.850 1.00 0.00 H new ATOM 0 HG22 THR A 19 -0.218 -8.735 2.434 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.943 -8.352 2.227 1.00 0.00 H new ATOM 327 N PHE A 20 1.638 -8.472 -0.312 1.00 0.00 N ATOM 328 CA PHE A 20 2.944 -7.897 -0.004 1.00 0.00 C ATOM 329 C PHE A 20 3.080 -6.496 -0.592 1.00 0.00 C ATOM 330 O PHE A 20 3.367 -5.536 0.124 1.00 0.00 O ATOM 331 CB PHE A 20 4.060 -8.796 -0.540 1.00 0.00 C ATOM 332 CG PHE A 20 5.252 -8.880 0.370 1.00 0.00 C ATOM 333 CD1 PHE A 20 5.247 -9.730 1.464 1.00 0.00 C ATOM 334 CD2 PHE A 20 6.378 -8.108 0.131 1.00 0.00 C ATOM 335 CE1 PHE A 20 6.341 -9.809 2.303 1.00 0.00 C ATOM 336 CE2 PHE A 20 7.476 -8.182 0.967 1.00 0.00 C ATOM 337 CZ PHE A 20 7.458 -9.034 2.054 1.00 0.00 C ATOM 0 H PHE A 20 1.676 -9.330 -0.862 1.00 0.00 H new ATOM 0 HA PHE A 20 3.031 -7.825 1.080 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.663 -9.799 -0.699 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.381 -8.422 -1.512 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.377 -10.338 1.663 1.00 0.00 H new ATOM 0 HD2 PHE A 20 6.398 -7.441 -0.718 1.00 0.00 H new ATOM 0 HE1 PHE A 20 6.324 -10.476 3.153 1.00 0.00 H new ATOM 0 HE2 PHE A 20 8.347 -7.574 0.771 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.315 -9.094 2.708 1.00 0.00 H new ATOM 347 N LEU A 21 2.877 -6.379 -1.900 1.00 0.00 N ATOM 348 CA LEU A 21 2.979 -5.087 -2.566 1.00 0.00 C ATOM 349 C LEU A 21 1.862 -4.151 -2.108 1.00 0.00 C ATOM 350 O LEU A 21 2.094 -2.970 -1.857 1.00 0.00 O ATOM 351 CB LEU A 21 2.944 -5.259 -4.089 1.00 0.00 C ATOM 352 CG LEU A 21 1.607 -5.725 -4.667 1.00 0.00 C ATOM 353 CD1 LEU A 21 0.758 -4.532 -5.077 1.00 0.00 C ATOM 354 CD2 LEU A 21 1.834 -6.650 -5.854 1.00 0.00 C ATOM 0 H LEU A 21 2.643 -7.158 -2.516 1.00 0.00 H new ATOM 0 HA LEU A 21 3.934 -4.639 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.208 -4.308 -4.551 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.713 -5.976 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 21 1.072 -6.278 -3.895 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.189 -4.883 -5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.567 -3.905 -4.206 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.287 -3.952 -5.833 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.872 -6.972 -6.253 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.389 -6.119 -6.628 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.404 -7.522 -5.532 1.00 0.00 H new ATOM 366 N PHE A 22 0.650 -4.689 -2.003 1.00 0.00 N ATOM 367 CA PHE A 22 -0.504 -3.904 -1.573 1.00 0.00 C ATOM 368 C PHE A 22 -0.262 -3.257 -0.212 1.00 0.00 C ATOM 369 O PHE A 22 -0.465 -2.054 -0.043 1.00 0.00 O ATOM 370 CB PHE A 22 -1.757 -4.783 -1.513 1.00 0.00 C ATOM 371 CG PHE A 22 -2.616 -4.688 -2.741 1.00 0.00 C ATOM 372 CD1 PHE A 22 -2.172 -5.185 -3.956 1.00 0.00 C ATOM 373 CD2 PHE A 22 -3.870 -4.102 -2.679 1.00 0.00 C ATOM 374 CE1 PHE A 22 -2.961 -5.098 -5.087 1.00 0.00 C ATOM 375 CE2 PHE A 22 -4.665 -4.013 -3.807 1.00 0.00 C ATOM 376 CZ PHE A 22 -4.210 -4.511 -5.011 1.00 0.00 C ATOM 0 H PHE A 22 0.441 -5.666 -2.210 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.655 -3.112 -2.306 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.456 -5.821 -1.369 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.349 -4.499 -0.643 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.197 -5.646 -4.020 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.231 -3.710 -1.739 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.603 -5.488 -6.028 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.641 -3.554 -3.746 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.829 -4.442 -5.893 1.00 0.00 H new ATOM 386 N VAL A 23 0.158 -4.063 0.759 1.00 0.00 N ATOM 387 CA VAL A 23 0.408 -3.572 2.105 1.00 0.00 C ATOM 388 C VAL A 23 1.566 -2.576 2.131 1.00 0.00 C ATOM 389 O VAL A 23 1.442 -1.483 2.682 1.00 0.00 O ATOM 390 CB VAL A 23 0.699 -4.736 3.076 1.00 0.00 C ATOM 391 CG1 VAL A 23 -0.431 -5.753 3.041 1.00 0.00 C ATOM 392 CG2 VAL A 23 2.026 -5.409 2.760 1.00 0.00 C ATOM 0 H VAL A 23 0.332 -5.060 0.636 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.496 -3.059 2.431 1.00 0.00 H new ATOM 0 HB VAL A 23 0.768 -4.319 4.081 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -0.210 -6.567 3.731 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.363 -5.271 3.335 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.531 -6.151 2.031 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.198 -6.223 3.464 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.000 -5.806 1.745 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.833 -4.681 2.844 1.00 0.00 H new ATOM 402 N LEU A 24 2.685 -2.958 1.530 1.00 0.00 N ATOM 403 CA LEU A 24 3.860 -2.100 1.480 1.00 0.00 C ATOM 404 C LEU A 24 3.521 -0.746 0.864 1.00 0.00 C ATOM 405 O LEU A 24 3.668 0.299 1.503 1.00 0.00 O ATOM 406 CB LEU A 24 4.964 -2.776 0.669 1.00 0.00 C ATOM 407 CG LEU A 24 6.382 -2.367 1.054 1.00 0.00 C ATOM 408 CD1 LEU A 24 6.595 -0.888 0.778 1.00 0.00 C ATOM 409 CD2 LEU A 24 6.641 -2.685 2.518 1.00 0.00 C ATOM 0 H LEU A 24 2.803 -3.860 1.069 1.00 0.00 H new ATOM 0 HA LEU A 24 4.207 -1.936 2.500 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.869 -3.856 0.782 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.810 -2.551 -0.386 1.00 0.00 H new ATOM 0 HG LEU A 24 7.090 -2.934 0.449 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.611 -0.608 1.057 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.443 -0.690 -0.283 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.884 -0.303 1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.656 -2.388 2.781 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.931 -2.139 3.140 1.00 0.00 H new ATOM 0 HD23 LEU A 24 6.521 -3.756 2.685 1.00 0.00 H new ATOM 421 N ALA A 25 3.066 -0.776 -0.384 1.00 0.00 N ATOM 422 CA ALA A 25 2.701 0.440 -1.097 1.00 0.00 C ATOM 423 C ALA A 25 1.615 1.205 -0.351 1.00 0.00 C ATOM 424 O ALA A 25 1.574 2.433 -0.386 1.00 0.00 O ATOM 425 CB ALA A 25 2.241 0.107 -2.508 1.00 0.00 C ATOM 0 H ALA A 25 2.941 -1.633 -0.923 1.00 0.00 H new ATOM 0 HA ALA A 25 3.583 1.077 -1.157 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.971 1.026 -3.029 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.048 -0.392 -3.045 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.374 -0.552 -2.462 1.00 0.00 H new ATOM 431 N LEU A 26 0.739 0.473 0.329 1.00 0.00 N ATOM 432 CA LEU A 26 -0.340 1.090 1.090 1.00 0.00 C ATOM 433 C LEU A 26 0.220 1.914 2.245 1.00 0.00 C ATOM 434 O LEU A 26 -0.190 3.054 2.466 1.00 0.00 O ATOM 435 CB LEU A 26 -1.295 0.022 1.627 1.00 0.00 C ATOM 436 CG LEU A 26 -2.454 -0.337 0.695 1.00 0.00 C ATOM 437 CD1 LEU A 26 -3.094 -1.649 1.122 1.00 0.00 C ATOM 438 CD2 LEU A 26 -3.486 0.780 0.676 1.00 0.00 C ATOM 0 H LEU A 26 0.755 -0.546 0.368 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.891 1.752 0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.724 -0.882 1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.705 0.367 2.576 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.061 -0.459 -0.314 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.916 -1.889 0.448 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.351 -2.445 1.085 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.474 -1.554 2.139 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.304 0.509 0.008 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.875 0.933 1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.020 1.700 0.323 1.00 0.00 H new ATOM 450 N LEU A 27 1.160 1.326 2.979 1.00 0.00 N ATOM 451 CA LEU A 27 1.780 1.998 4.114 1.00 0.00 C ATOM 452 C LEU A 27 2.524 3.254 3.671 1.00 0.00 C ATOM 453 O LEU A 27 2.269 4.348 4.178 1.00 0.00 O ATOM 454 CB LEU A 27 2.741 1.047 4.830 1.00 0.00 C ATOM 455 CG LEU A 27 2.115 0.211 5.949 1.00 0.00 C ATOM 456 CD1 LEU A 27 0.882 -0.526 5.446 1.00 0.00 C ATOM 457 CD2 LEU A 27 3.132 -0.766 6.517 1.00 0.00 C ATOM 0 H LEU A 27 1.509 0.383 2.807 1.00 0.00 H new ATOM 0 HA LEU A 27 0.989 2.295 4.803 1.00 0.00 H new ATOM 0 HB2 LEU A 27 3.175 0.372 4.093 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.560 1.631 5.249 1.00 0.00 H new ATOM 0 HG LEU A 27 1.804 0.885 6.747 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.453 -1.114 6.258 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.146 0.196 5.092 1.00 0.00 H new ATOM 0 HD13 LEU A 27 1.163 -1.189 4.627 1.00 0.00 H new ATOM 0 HD21 LEU A 27 2.669 -1.352 7.311 1.00 0.00 H new ATOM 0 HD22 LEU A 27 3.476 -1.434 5.727 1.00 0.00 H new ATOM 0 HD23 LEU A 27 3.981 -0.214 6.921 1.00 0.00 H new ATOM 468 N ILE A 28 3.448 3.094 2.727 1.00 0.00 N ATOM 469 CA ILE A 28 4.225 4.217 2.230 1.00 0.00 C ATOM 470 C ILE A 28 3.327 5.262 1.572 1.00 0.00 C ATOM 471 O ILE A 28 3.462 6.459 1.826 1.00 0.00 O ATOM 472 CB ILE A 28 5.293 3.753 1.221 1.00 0.00 C ATOM 473 CG1 ILE A 28 4.641 3.027 0.041 1.00 0.00 C ATOM 474 CG2 ILE A 28 6.311 2.855 1.910 1.00 0.00 C ATOM 475 CD1 ILE A 28 5.639 2.439 -0.935 1.00 0.00 C ATOM 0 H ILE A 28 3.674 2.198 2.294 1.00 0.00 H new ATOM 0 HA ILE A 28 4.722 4.667 3.090 1.00 0.00 H new ATOM 0 HB ILE A 28 5.811 4.630 0.834 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.005 2.228 0.423 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.993 3.724 -0.490 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.061 2.533 1.187 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.796 3.406 2.715 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.806 1.981 2.322 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.106 1.940 -1.744 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.259 3.236 -1.346 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.271 1.717 -0.418 1.00 0.00 H new ATOM 487 N HIS A 29 2.408 4.800 0.732 1.00 0.00 N ATOM 488 CA HIS A 29 1.483 5.693 0.044 1.00 0.00 C ATOM 489 C HIS A 29 0.610 6.438 1.046 1.00 0.00 C ATOM 490 O HIS A 29 0.281 7.607 0.849 1.00 0.00 O ATOM 491 CB HIS A 29 0.604 4.907 -0.929 1.00 0.00 C ATOM 492 CG HIS A 29 -0.249 5.774 -1.801 1.00 0.00 C ATOM 493 ND1 HIS A 29 0.252 6.824 -2.541 1.00 0.00 N ATOM 494 CD2 HIS A 29 -1.580 5.746 -2.048 1.00 0.00 C ATOM 495 CE1 HIS A 29 -0.732 7.404 -3.204 1.00 0.00 C ATOM 496 NE2 HIS A 29 -1.854 6.768 -2.924 1.00 0.00 N ATOM 0 H HIS A 29 2.283 3.812 0.511 1.00 0.00 H new ATOM 0 HA HIS A 29 2.069 6.420 -0.518 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.240 4.286 -1.560 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.038 4.233 -0.362 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -2.294 5.050 -1.633 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.635 8.254 -3.863 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -2.775 6.998 -3.297 1.00 0.00 H new ATOM 505 N PHE A 30 0.235 5.749 2.118 1.00 0.00 N ATOM 506 CA PHE A 30 -0.606 6.333 3.155 1.00 0.00 C ATOM 507 C PHE A 30 0.121 7.454 3.892 1.00 0.00 C ATOM 508 O PHE A 30 -0.466 8.503 4.169 1.00 0.00 O ATOM 509 CB PHE A 30 -1.044 5.257 4.151 1.00 0.00 C ATOM 510 CG PHE A 30 -1.970 5.767 5.218 1.00 0.00 C ATOM 511 CD1 PHE A 30 -1.466 6.308 6.390 1.00 0.00 C ATOM 512 CD2 PHE A 30 -3.344 5.706 5.049 1.00 0.00 C ATOM 513 CE1 PHE A 30 -2.315 6.778 7.373 1.00 0.00 C ATOM 514 CE2 PHE A 30 -4.199 6.174 6.028 1.00 0.00 C ATOM 515 CZ PHE A 30 -3.683 6.712 7.192 1.00 0.00 C ATOM 0 H PHE A 30 0.502 4.780 2.292 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.486 6.756 2.671 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.537 4.451 3.608 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.160 4.829 4.623 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -0.397 6.363 6.536 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.752 5.287 4.141 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.910 7.197 8.282 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.268 6.120 5.884 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.348 7.080 7.959 1.00 0.00 H new ATOM 525 N ILE A 31 1.396 7.240 4.206 1.00 0.00 N ATOM 526 CA ILE A 31 2.172 8.250 4.907 1.00 0.00 C ATOM 527 C ILE A 31 2.373 9.473 4.020 1.00 0.00 C ATOM 528 O ILE A 31 2.104 10.600 4.435 1.00 0.00 O ATOM 529 CB ILE A 31 3.537 7.695 5.385 1.00 0.00 C ATOM 530 CG1 ILE A 31 3.841 8.189 6.800 1.00 0.00 C ATOM 531 CG2 ILE A 31 4.658 8.088 4.433 1.00 0.00 C ATOM 532 CD1 ILE A 31 3.915 9.696 6.913 1.00 0.00 C ATOM 0 H ILE A 31 1.907 6.384 3.987 1.00 0.00 H new ATOM 0 HA ILE A 31 1.610 8.544 5.793 1.00 0.00 H new ATOM 0 HB ILE A 31 3.474 6.607 5.395 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.071 7.820 7.478 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.788 7.761 7.129 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.603 7.683 4.796 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.450 7.688 3.441 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.726 9.175 4.379 1.00 0.00 H new ATOM 0 HD11 ILE A 31 4.134 9.973 7.944 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.704 10.071 6.261 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.961 10.130 6.615 1.00 0.00 H new ATOM 544 N LEU A 32 2.825 9.247 2.785 1.00 0.00 N ATOM 545 CA LEU A 32 3.027 10.344 1.852 1.00 0.00 C ATOM 546 C LEU A 32 1.691 11.015 1.583 1.00 0.00 C ATOM 547 O LEU A 32 1.626 12.205 1.280 1.00 0.00 O ATOM 548 CB LEU A 32 3.659 9.851 0.547 1.00 0.00 C ATOM 549 CG LEU A 32 2.841 8.823 -0.236 1.00 0.00 C ATOM 550 CD1 LEU A 32 1.703 9.502 -0.985 1.00 0.00 C ATOM 551 CD2 LEU A 32 3.736 8.061 -1.201 1.00 0.00 C ATOM 0 H LEU A 32 3.054 8.324 2.416 1.00 0.00 H new ATOM 0 HA LEU A 32 3.715 11.065 2.293 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.839 10.712 -0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.632 9.416 0.777 1.00 0.00 H new ATOM 0 HG LEU A 32 2.409 8.114 0.470 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.133 8.754 -1.536 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.049 10.006 -0.274 1.00 0.00 H new ATOM 0 HD13 LEU A 32 2.112 10.233 -1.683 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.141 7.333 -1.752 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.194 8.760 -1.902 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.516 7.544 -0.642 1.00 0.00 H new ATOM 563 N LEU A 33 0.620 10.240 1.731 1.00 0.00 N ATOM 564 CA LEU A 33 -0.724 10.750 1.547 1.00 0.00 C ATOM 565 C LEU A 33 -0.988 11.852 2.555 1.00 0.00 C ATOM 566 O LEU A 33 -1.146 13.020 2.198 1.00 0.00 O ATOM 567 CB LEU A 33 -1.745 9.629 1.719 1.00 0.00 C ATOM 568 CG LEU A 33 -2.636 9.410 0.510 1.00 0.00 C ATOM 569 CD1 LEU A 33 -2.008 8.401 -0.441 1.00 0.00 C ATOM 570 CD2 LEU A 33 -4.021 8.954 0.941 1.00 0.00 C ATOM 0 H LEU A 33 0.664 9.252 1.979 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.818 11.152 0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.216 8.702 1.940 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -2.371 9.852 2.583 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.739 10.358 -0.017 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.661 8.257 -1.302 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.040 8.772 -0.778 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.872 7.450 0.075 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -4.645 8.802 0.060 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.940 8.018 1.494 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -4.472 9.714 1.579 1.00 0.00 H new ATOM 582 N SER A 34 -1.008 11.467 3.826 1.00 0.00 N ATOM 583 CA SER A 34 -1.222 12.417 4.902 1.00 0.00 C ATOM 584 C SER A 34 -0.138 13.489 4.881 1.00 0.00 C ATOM 585 O SER A 34 -0.307 14.564 5.455 1.00 0.00 O ATOM 586 CB SER A 34 -1.223 11.700 6.254 1.00 0.00 C ATOM 587 OG SER A 34 -2.457 11.042 6.481 1.00 0.00 O ATOM 0 H SER A 34 -0.878 10.503 4.133 1.00 0.00 H new ATOM 0 HA SER A 34 -2.192 12.892 4.757 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.410 10.975 6.285 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.039 12.420 7.051 1.00 0.00 H new ATOM 0 HG SER A 34 -2.432 10.590 7.350 1.00 0.00 H new ATOM 593 N THR A 35 0.980 13.193 4.211 1.00 0.00 N ATOM 594 CA THR A 35 2.082 14.148 4.122 1.00 0.00 C ATOM 595 C THR A 35 1.726 15.300 3.187 1.00 0.00 C ATOM 596 O THR A 35 1.647 16.458 3.607 1.00 0.00 O ATOM 597 CB THR A 35 3.356 13.451 3.637 1.00 0.00 C ATOM 598 OG1 THR A 35 3.741 12.426 4.535 1.00 0.00 O ATOM 599 CG2 THR A 35 4.534 14.390 3.486 1.00 0.00 C ATOM 0 H THR A 35 1.143 12.309 3.728 1.00 0.00 H new ATOM 0 HA THR A 35 2.260 14.554 5.118 1.00 0.00 H new ATOM 0 HB THR A 35 3.105 13.046 2.657 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.114 11.676 4.463 1.00 0.00 H new ATOM 0 HG21 THR A 35 5.403 13.831 3.139 1.00 0.00 H new ATOM 0 HG22 THR A 35 4.290 15.167 2.761 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.759 14.850 4.448 1.00 0.00 H new ATOM 607 N GLU A 36 1.511 14.973 1.916 1.00 0.00 N ATOM 608 CA GLU A 36 1.162 15.974 0.917 1.00 0.00 C ATOM 609 C GLU A 36 -0.145 16.664 1.288 1.00 0.00 C ATOM 610 O GLU A 36 -0.287 17.874 1.118 1.00 0.00 O ATOM 611 CB GLU A 36 1.039 15.328 -0.464 1.00 0.00 C ATOM 612 CG GLU A 36 1.208 16.309 -1.612 1.00 0.00 C ATOM 613 CD GLU A 36 1.988 15.721 -2.771 1.00 0.00 C ATOM 614 OE1 GLU A 36 3.192 15.440 -2.595 1.00 0.00 O ATOM 615 OE2 GLU A 36 1.395 15.540 -3.856 1.00 0.00 O ATOM 0 H GLU A 36 1.573 14.021 1.555 1.00 0.00 H new ATOM 0 HA GLU A 36 1.956 16.720 0.887 1.00 0.00 H new ATOM 0 HB2 GLU A 36 1.788 14.542 -0.556 1.00 0.00 H new ATOM 0 HB3 GLU A 36 0.063 14.850 -0.547 1.00 0.00 H new ATOM 0 HG2 GLU A 36 0.225 16.625 -1.963 1.00 0.00 H new ATOM 0 HG3 GLU A 36 1.719 17.201 -1.250 1.00 0.00 H new ATOM 622 N ARG A 37 -1.091 15.889 1.807 1.00 0.00 N ATOM 623 CA ARG A 37 -2.379 16.433 2.214 1.00 0.00 C ATOM 624 C ARG A 37 -2.190 17.413 3.366 1.00 0.00 C ATOM 625 O ARG A 37 -2.871 18.436 3.448 1.00 0.00 O ATOM 626 CB ARG A 37 -3.329 15.308 2.627 1.00 0.00 C ATOM 627 CG ARG A 37 -4.751 15.498 2.124 1.00 0.00 C ATOM 628 CD ARG A 37 -4.992 14.731 0.834 1.00 0.00 C ATOM 629 NE ARG A 37 -6.309 14.098 0.811 1.00 0.00 N ATOM 630 CZ ARG A 37 -6.636 13.098 -0.004 1.00 0.00 C ATOM 631 NH1 ARG A 37 -5.749 12.615 -0.864 1.00 0.00 N ATOM 632 NH2 ARG A 37 -7.856 12.578 0.042 1.00 0.00 N ATOM 0 H ARG A 37 -0.990 14.885 1.955 1.00 0.00 H new ATOM 0 HA ARG A 37 -2.818 16.962 1.368 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.943 14.361 2.251 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.344 15.237 3.715 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.455 15.162 2.885 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.941 16.559 1.959 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.901 15.410 -0.014 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.222 13.969 0.716 1.00 0.00 H new ATOM 0 HE ARG A 37 -7.019 14.443 1.457 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.809 13.010 -0.904 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -6.006 11.848 -1.486 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -8.542 12.945 0.702 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.108 11.812 -0.582 1.00 0.00 H new ATOM 646 N PHE A 38 -1.246 17.095 4.248 1.00 0.00 N ATOM 647 CA PHE A 38 -0.951 17.950 5.389 1.00 0.00 C ATOM 648 C PHE A 38 -0.460 19.311 4.915 1.00 0.00 C ATOM 649 O PHE A 38 -1.107 20.329 5.154 1.00 0.00 O ATOM 650 CB PHE A 38 0.100 17.298 6.291 1.00 0.00 C ATOM 651 CG PHE A 38 -0.478 16.645 7.515 1.00 0.00 C ATOM 652 CD1 PHE A 38 -1.641 15.895 7.434 1.00 0.00 C ATOM 653 CD2 PHE A 38 0.143 16.780 8.746 1.00 0.00 C ATOM 654 CE1 PHE A 38 -2.174 15.293 8.559 1.00 0.00 C ATOM 655 CE2 PHE A 38 -0.385 16.181 9.874 1.00 0.00 C ATOM 656 CZ PHE A 38 -1.545 15.437 9.781 1.00 0.00 C ATOM 0 H PHE A 38 -0.674 16.252 4.193 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.867 18.085 5.964 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.648 16.551 5.716 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.821 18.055 6.600 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.136 15.780 6.481 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.050 17.360 8.825 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.081 14.711 8.483 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.109 16.295 10.828 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.960 14.969 10.661 1.00 0.00 H new ATOM 666 N ASN A 39 0.683 19.318 4.230 1.00 0.00 N ATOM 667 CA ASN A 39 1.258 20.558 3.713 1.00 0.00 C ATOM 668 C ASN A 39 0.311 21.235 2.717 1.00 0.00 C ATOM 669 O ASN A 39 0.428 22.432 2.443 1.00 0.00 O ATOM 670 CB ASN A 39 2.603 20.276 3.038 1.00 0.00 C ATOM 671 CG ASN A 39 2.532 19.120 2.061 1.00 0.00 C ATOM 672 OD1 ASN A 39 3.053 18.036 2.325 1.00 0.00 O ATOM 673 ND2 ASN A 39 1.887 19.344 0.922 1.00 0.00 N ATOM 0 H ASN A 39 1.227 18.481 4.021 1.00 0.00 H new ATOM 0 HA ASN A 39 1.410 21.233 4.555 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.937 21.171 2.513 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.350 20.057 3.801 1.00 0.00 H new ATOM 0 HD21 ASN A 39 1.809 18.603 0.226 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.470 20.257 0.743 1.00 0.00 H new ATOM 680 N TRP A 40 -0.635 20.458 2.195 1.00 0.00 N ATOM 681 CA TRP A 40 -1.617 20.960 1.239 1.00 0.00 C ATOM 682 C TRP A 40 -2.579 21.899 1.936 1.00 0.00 C ATOM 683 O TRP A 40 -2.510 23.117 1.772 1.00 0.00 O ATOM 684 CB TRP A 40 -2.382 19.801 0.590 1.00 0.00 C ATOM 685 CG TRP A 40 -3.451 20.247 -0.361 1.00 0.00 C ATOM 686 CD1 TRP A 40 -4.652 20.808 -0.038 1.00 0.00 C ATOM 687 CD2 TRP A 40 -3.413 20.167 -1.790 1.00 0.00 C ATOM 688 NE1 TRP A 40 -5.365 21.084 -1.181 1.00 0.00 N ATOM 689 CE2 TRP A 40 -4.627 20.699 -2.269 1.00 0.00 C ATOM 690 CE3 TRP A 40 -2.473 19.699 -2.712 1.00 0.00 C ATOM 691 CZ2 TRP A 40 -4.922 20.774 -3.628 1.00 0.00 C ATOM 692 CZ3 TRP A 40 -2.768 19.774 -4.061 1.00 0.00 C ATOM 693 CH2 TRP A 40 -3.984 20.308 -4.508 1.00 0.00 C ATOM 0 H TRP A 40 -0.742 19.469 2.421 1.00 0.00 H new ATOM 0 HA TRP A 40 -1.093 21.505 0.454 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.676 19.164 0.057 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -2.834 19.192 1.372 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -4.993 21.006 0.968 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -6.293 21.507 -1.213 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -1.533 19.286 -2.377 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -5.858 21.186 -3.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.049 19.415 -4.782 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.185 20.353 -5.568 1.00 0.00 H new ATOM 704 N LEU A 41 -3.457 21.323 2.749 1.00 0.00 N ATOM 705 CA LEU A 41 -4.407 22.113 3.506 1.00 0.00 C ATOM 706 C LEU A 41 -3.649 23.026 4.462 1.00 0.00 C ATOM 707 O LEU A 41 -4.194 24.003 4.973 1.00 0.00 O ATOM 708 CB LEU A 41 -5.362 21.206 4.284 1.00 0.00 C ATOM 709 CG LEU A 41 -6.308 21.931 5.245 1.00 0.00 C ATOM 710 CD1 LEU A 41 -7.728 21.406 5.100 1.00 0.00 C ATOM 711 CD2 LEU A 41 -5.827 21.782 6.681 1.00 0.00 C ATOM 0 H LEU A 41 -3.527 20.316 2.897 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.999 22.717 2.819 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.959 20.637 3.571 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.773 20.487 4.853 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.308 22.991 4.990 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.384 21.935 5.792 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -8.073 21.567 4.079 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.747 20.340 5.326 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -6.511 22.304 7.350 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.795 20.725 6.946 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.829 22.210 6.777 1.00 0.00 H new ATOM 723 N GLU A 42 -2.375 22.696 4.692 1.00 0.00 N ATOM 724 CA GLU A 42 -1.536 23.482 5.573 1.00 0.00 C ATOM 725 C GLU A 42 -1.333 24.882 5.009 1.00 0.00 C ATOM 726 O GLU A 42 -1.792 25.870 5.582 1.00 0.00 O ATOM 727 CB GLU A 42 -0.183 22.809 5.781 1.00 0.00 C ATOM 728 CG GLU A 42 -0.095 21.998 7.063 1.00 0.00 C ATOM 729 CD GLU A 42 1.148 21.131 7.121 1.00 0.00 C ATOM 730 OE1 GLU A 42 2.203 21.571 6.621 1.00 0.00 O ATOM 731 OE2 GLU A 42 1.064 20.011 7.670 1.00 0.00 O ATOM 0 H GLU A 42 -1.911 21.889 4.276 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.040 23.556 6.536 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.022 22.155 4.933 1.00 0.00 H new ATOM 0 HB3 GLU A 42 0.595 23.572 5.790 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.102 22.675 7.918 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.979 21.366 7.150 1.00 0.00 H new ATOM 738 N GLY A 43 -0.639 24.955 3.874 1.00 0.00 N ATOM 739 CA GLY A 43 -0.386 26.236 3.243 1.00 0.00 C ATOM 740 C GLY A 43 0.150 26.089 1.832 1.00 0.00 C ATOM 741 O GLY A 43 1.361 26.046 1.622 1.00 0.00 O ATOM 0 H GLY A 43 -0.249 24.150 3.383 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.309 26.815 3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 43 0.329 26.799 3.843 1.00 0.00 H new ATOM 745 N ALA A 44 -0.750 26.012 0.860 1.00 0.00 N ATOM 746 CA ALA A 44 -0.350 25.870 -0.532 1.00 0.00 C ATOM 747 C ALA A 44 0.367 27.122 -1.022 1.00 0.00 C ATOM 748 O ALA A 44 -0.224 27.962 -1.703 1.00 0.00 O ATOM 749 CB ALA A 44 -1.560 25.571 -1.405 1.00 0.00 C ATOM 0 H ALA A 44 -1.758 26.045 1.010 1.00 0.00 H new ATOM 0 HA ALA A 44 0.344 25.033 -0.603 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.243 25.468 -2.443 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -2.027 24.643 -1.074 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -2.278 26.387 -1.324 1.00 0.00 H new ATOM 755 N SER A 45 1.643 27.241 -0.662 1.00 0.00 N ATOM 756 CA SER A 45 2.461 28.389 -1.052 1.00 0.00 C ATOM 757 C SER A 45 2.199 29.574 -0.131 1.00 0.00 C ATOM 758 O SER A 45 2.213 30.726 -0.566 1.00 0.00 O ATOM 759 CB SER A 45 2.192 28.786 -2.508 1.00 0.00 C ATOM 760 OG SER A 45 3.268 29.542 -3.038 1.00 0.00 O ATOM 0 H SER A 45 2.137 26.551 -0.096 1.00 0.00 H new ATOM 0 HA SER A 45 3.508 28.098 -0.961 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.041 27.890 -3.111 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.272 29.367 -2.566 1.00 0.00 H new ATOM 0 HG SER A 45 3.449 30.307 -2.453 1.00 0.00 H new ATOM 765 N THR A 46 1.953 29.286 1.144 1.00 0.00 N ATOM 766 CA THR A 46 1.678 30.333 2.121 1.00 0.00 C ATOM 767 C THR A 46 2.216 29.973 3.509 1.00 0.00 C ATOM 768 O THR A 46 1.940 30.673 4.483 1.00 0.00 O ATOM 769 CB THR A 46 0.173 30.588 2.199 1.00 0.00 C ATOM 770 OG1 THR A 46 -0.465 29.592 2.981 1.00 0.00 O ATOM 771 CG2 THR A 46 -0.498 30.601 0.843 1.00 0.00 C ATOM 0 H THR A 46 1.939 28.339 1.523 1.00 0.00 H new ATOM 0 HA THR A 46 2.189 31.237 1.791 1.00 0.00 H new ATOM 0 HB THR A 46 0.069 31.574 2.652 1.00 0.00 H new ATOM 0 HG1 THR A 46 -1.427 29.774 3.020 1.00 0.00 H new ATOM 0 HG21 THR A 46 -1.565 30.787 0.967 1.00 0.00 H new ATOM 0 HG22 THR A 46 -0.061 31.388 0.229 1.00 0.00 H new ATOM 0 HG23 THR A 46 -0.352 29.637 0.355 1.00 0.00 H new ATOM 779 N LYS A 47 2.988 28.891 3.600 1.00 0.00 N ATOM 780 CA LYS A 47 3.554 28.474 4.880 1.00 0.00 C ATOM 781 C LYS A 47 4.732 27.515 4.678 1.00 0.00 C ATOM 782 O LYS A 47 5.871 27.854 4.999 1.00 0.00 O ATOM 783 CB LYS A 47 2.469 27.834 5.759 1.00 0.00 C ATOM 784 CG LYS A 47 3.012 26.985 6.899 1.00 0.00 C ATOM 785 CD LYS A 47 1.978 26.799 7.998 1.00 0.00 C ATOM 786 CE LYS A 47 0.818 25.935 7.531 1.00 0.00 C ATOM 787 NZ LYS A 47 -0.470 26.350 8.150 1.00 0.00 N ATOM 0 H LYS A 47 3.234 28.293 2.811 1.00 0.00 H new ATOM 0 HA LYS A 47 3.934 29.359 5.390 1.00 0.00 H new ATOM 0 HB2 LYS A 47 1.842 28.623 6.175 1.00 0.00 H new ATOM 0 HB3 LYS A 47 1.828 27.214 5.132 1.00 0.00 H new ATOM 0 HG2 LYS A 47 3.316 26.011 6.516 1.00 0.00 H new ATOM 0 HG3 LYS A 47 3.903 27.457 7.313 1.00 0.00 H new ATOM 0 HD2 LYS A 47 2.448 26.340 8.867 1.00 0.00 H new ATOM 0 HD3 LYS A 47 1.604 27.772 8.315 1.00 0.00 H new ATOM 0 HE2 LYS A 47 0.735 25.995 6.446 1.00 0.00 H new ATOM 0 HE3 LYS A 47 1.020 24.893 7.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -1.235 26.266 7.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.677 25.737 8.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -0.400 27.337 8.469 1.00 0.00 H new ATOM 801 N PRO A 48 4.480 26.307 4.142 1.00 0.00 N ATOM 802 CA PRO A 48 5.534 25.315 3.903 1.00 0.00 C ATOM 803 C PRO A 48 6.662 25.868 3.036 1.00 0.00 C ATOM 804 O PRO A 48 7.768 26.107 3.519 1.00 0.00 O ATOM 805 CB PRO A 48 4.810 24.171 3.176 1.00 0.00 C ATOM 806 CG PRO A 48 3.514 24.752 2.720 1.00 0.00 C ATOM 807 CD PRO A 48 3.164 25.810 3.724 1.00 0.00 C ATOM 0 HA PRO A 48 6.011 25.004 4.832 1.00 0.00 H new ATOM 0 HB2 PRO A 48 5.397 23.808 2.332 1.00 0.00 H new ATOM 0 HB3 PRO A 48 4.648 23.322 3.841 1.00 0.00 H new ATOM 0 HG2 PRO A 48 3.606 25.177 1.720 1.00 0.00 H new ATOM 0 HG3 PRO A 48 2.739 23.988 2.671 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.554 26.599 3.284 1.00 0.00 H new ATOM 0 HD3 PRO A 48 2.600 25.401 4.563 1.00 0.00 H new ATOM 815 N VAL A 49 6.372 26.072 1.756 1.00 0.00 N ATOM 816 CA VAL A 49 7.362 26.598 0.823 1.00 0.00 C ATOM 817 C VAL A 49 7.224 28.110 0.679 1.00 0.00 C ATOM 818 O VAL A 49 6.189 28.684 1.021 1.00 0.00 O ATOM 819 CB VAL A 49 7.233 25.947 -0.568 1.00 0.00 C ATOM 820 CG1 VAL A 49 8.481 26.206 -1.398 1.00 0.00 C ATOM 821 CG2 VAL A 49 6.972 24.452 -0.441 1.00 0.00 C ATOM 0 H VAL A 49 5.460 25.881 1.341 1.00 0.00 H new ATOM 0 HA VAL A 49 8.343 26.358 1.234 1.00 0.00 H new ATOM 0 HB VAL A 49 6.383 26.398 -1.079 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.371 25.738 -2.376 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.619 27.280 -1.522 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.349 25.785 -0.891 1.00 0.00 H new ATOM 0 HG21 VAL A 49 6.884 24.012 -1.435 1.00 0.00 H new ATOM 0 HG22 VAL A 49 7.799 23.982 0.092 1.00 0.00 H new ATOM 0 HG23 VAL A 49 6.046 24.290 0.111 1.00 0.00 H new ATOM 831 N GLN A 50 8.275 28.751 0.173 1.00 0.00 N ATOM 832 CA GLN A 50 8.277 30.201 -0.017 1.00 0.00 C ATOM 833 C GLN A 50 7.742 30.920 1.220 1.00 0.00 C ATOM 834 O GLN A 50 7.586 30.317 2.282 1.00 0.00 O ATOM 835 CB GLN A 50 7.437 30.581 -1.240 1.00 0.00 C ATOM 836 CG GLN A 50 7.636 29.657 -2.432 1.00 0.00 C ATOM 837 CD GLN A 50 9.097 29.468 -2.789 1.00 0.00 C ATOM 838 OE1 GLN A 50 9.967 30.185 -2.293 1.00 0.00 O ATOM 839 NE2 GLN A 50 9.374 28.501 -3.654 1.00 0.00 N ATOM 0 H GLN A 50 9.138 28.289 -0.114 1.00 0.00 H new ATOM 0 HA GLN A 50 9.309 30.514 -0.179 1.00 0.00 H new ATOM 0 HB2 GLN A 50 6.383 30.577 -0.961 1.00 0.00 H new ATOM 0 HB3 GLN A 50 7.684 31.600 -1.537 1.00 0.00 H new ATOM 0 HG2 GLN A 50 7.192 28.686 -2.212 1.00 0.00 H new ATOM 0 HG3 GLN A 50 7.105 30.063 -3.293 1.00 0.00 H new ATOM 0 HE21 GLN A 50 8.621 27.931 -4.040 1.00 0.00 H new ATOM 0 HE22 GLN A 50 10.340 28.327 -3.933 1.00 0.00 H new ATOM 848 N THR A 51 7.463 32.212 1.073 1.00 0.00 N ATOM 849 CA THR A 51 6.945 33.012 2.178 1.00 0.00 C ATOM 850 C THR A 51 7.950 33.079 3.322 1.00 0.00 C ATOM 851 O THR A 51 7.571 33.128 4.493 1.00 0.00 O ATOM 852 CB THR A 51 5.619 32.433 2.677 1.00 0.00 C ATOM 853 OG1 THR A 51 5.043 31.583 1.702 1.00 0.00 O ATOM 854 CG2 THR A 51 4.596 33.493 3.023 1.00 0.00 C ATOM 0 H THR A 51 7.587 32.726 0.201 1.00 0.00 H new ATOM 0 HA THR A 51 6.775 34.024 1.812 1.00 0.00 H new ATOM 0 HB THR A 51 5.869 31.881 3.583 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.395 30.986 2.131 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.680 33.015 3.370 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.990 34.136 3.810 1.00 0.00 H new ATOM 0 HG23 THR A 51 4.380 34.093 2.139 1.00 0.00 H new ATOM 862 N SER A 52 9.234 33.081 2.977 1.00 0.00 N ATOM 863 CA SER A 52 10.294 33.141 3.976 1.00 0.00 C ATOM 864 C SER A 52 10.681 34.586 4.273 1.00 0.00 C ATOM 865 O SER A 52 10.554 35.430 3.362 1.00 0.00 O ATOM 866 CB SER A 52 11.520 32.360 3.498 1.00 0.00 C ATOM 867 OG SER A 52 11.257 30.968 3.465 1.00 0.00 O ATOM 868 OXT SER A 52 11.107 34.862 5.414 1.00 0.00 O ATOM 0 H SER A 52 9.565 33.042 2.013 1.00 0.00 H new ATOM 0 HA SER A 52 9.919 32.688 4.894 1.00 0.00 H new ATOM 0 HB2 SER A 52 11.808 32.702 2.504 1.00 0.00 H new ATOM 0 HB3 SER A 52 12.363 32.558 4.160 1.00 0.00 H new ATOM 0 HG SER A 52 12.055 30.492 3.155 1.00 0.00 H new TER 874 SER A 52