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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 160:sc= -0.028 (180deg=-0.228) USER MOD Single : A 6 GLN : amide:sc= -1.03 K(o=-1,f=-1.8!) USER MOD Single : A 12 GLN : amide:sc= -0.796 K(o=-0.8,f=-1.5!) USER MOD Single : A 19 THR OG1 : rot 94:sc= 1.12 USER MOD Single : A 29 HIS : no HE2:sc= 0.836 K(o=0.84,f=-4.3!) USER MOD Single : A 34 SER OG : rot 34:sc=0.000535 USER MOD Single : A 35 THR OG1 : rot 88:sc= 1.24 USER MOD Single : A 39 ASN : amide:sc= -0.618 K(o=-0.62,f=-4.7!) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc=-0.000289 USER MOD Single : A 47 LYS NZ :NH3+ -166:sc= -0.0894 (180deg=-0.461) USER MOD Single : A 50 GLN : amide:sc= -0.0572 K(o=-0.057,f=-0.98) USER MOD Single : A 51 THR OG1 : rot 19:sc= 0.932 USER MOD Single : A 52 SER OG : rot -32:sc= 0.681 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.811 -36.456 -6.916 1.00 0.00 N ATOM 2 CA MET A 1 4.935 -36.039 -5.495 1.00 0.00 C ATOM 3 C MET A 1 3.574 -35.685 -4.903 1.00 0.00 C ATOM 4 O MET A 1 3.475 -34.832 -4.020 1.00 0.00 O ATOM 5 CB MET A 1 5.871 -34.831 -5.420 1.00 0.00 C ATOM 6 CG MET A 1 7.341 -35.192 -5.564 1.00 0.00 C ATOM 7 SD MET A 1 8.186 -35.307 -3.975 1.00 0.00 S ATOM 8 CE MET A 1 8.574 -37.055 -3.924 1.00 0.00 C ATOM 0 H1 MET A 1 5.734 -36.364 -7.387 1.00 0.00 H new ATOM 0 H2 MET A 1 4.497 -37.446 -6.961 1.00 0.00 H new ATOM 0 H3 MET A 1 4.116 -35.850 -7.396 1.00 0.00 H new ATOM 0 HA MET A 1 5.342 -36.867 -4.915 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.601 -34.123 -6.203 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.721 -34.324 -4.467 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.428 -36.144 -6.087 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.836 -34.443 -6.181 1.00 0.00 H new ATOM 0 HE1 MET A 1 9.100 -37.284 -2.997 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.652 -37.634 -3.970 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.207 -37.312 -4.774 1.00 0.00 H new ATOM 18 N TRP A 2 2.528 -36.349 -5.397 1.00 0.00 N ATOM 19 CA TRP A 2 1.161 -36.117 -4.927 1.00 0.00 C ATOM 20 C TRP A 2 0.902 -34.636 -4.652 1.00 0.00 C ATOM 21 O TRP A 2 0.787 -34.217 -3.500 1.00 0.00 O ATOM 22 CB TRP A 2 0.893 -36.934 -3.662 1.00 0.00 C ATOM 23 CG TRP A 2 0.584 -38.374 -3.939 1.00 0.00 C ATOM 24 CD1 TRP A 2 1.482 -39.371 -4.190 1.00 0.00 C ATOM 25 CD2 TRP A 2 -0.713 -38.977 -3.993 1.00 0.00 C ATOM 26 NE1 TRP A 2 0.822 -40.559 -4.397 1.00 0.00 N ATOM 27 CE2 TRP A 2 -0.527 -40.342 -4.283 1.00 0.00 C ATOM 28 CE3 TRP A 2 -2.016 -38.496 -3.827 1.00 0.00 C ATOM 29 CZ2 TRP A 2 -1.593 -41.230 -4.407 1.00 0.00 C ATOM 30 CZ3 TRP A 2 -3.073 -39.378 -3.951 1.00 0.00 C ATOM 31 CH2 TRP A 2 -2.856 -40.732 -4.238 1.00 0.00 C ATOM 0 H TRP A 2 2.603 -37.057 -6.128 1.00 0.00 H new ATOM 0 HA TRP A 2 0.482 -36.436 -5.718 1.00 0.00 H new ATOM 0 HB2 TRP A 2 1.764 -36.876 -3.009 1.00 0.00 H new ATOM 0 HB3 TRP A 2 0.059 -36.488 -3.120 1.00 0.00 H new ATOM 0 HD1 TRP A 2 2.554 -39.245 -4.221 1.00 0.00 H new ATOM 0 HE1 TRP A 2 1.264 -41.455 -4.602 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -2.193 -37.454 -3.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -1.428 -42.274 -4.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.083 -39.017 -3.825 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -3.703 -41.396 -4.328 1.00 0.00 H new ATOM 42 N ARG A 3 0.814 -33.848 -5.720 1.00 0.00 N ATOM 43 CA ARG A 3 0.571 -32.414 -5.595 1.00 0.00 C ATOM 44 C ARG A 3 1.650 -31.744 -4.748 1.00 0.00 C ATOM 45 O ARG A 3 1.437 -30.667 -4.194 1.00 0.00 O ATOM 46 CB ARG A 3 -0.807 -32.166 -4.975 1.00 0.00 C ATOM 47 CG ARG A 3 -1.950 -32.784 -5.763 1.00 0.00 C ATOM 48 CD ARG A 3 -1.946 -32.322 -7.213 1.00 0.00 C ATOM 49 NE ARG A 3 -3.272 -31.903 -7.658 1.00 0.00 N ATOM 50 CZ ARG A 3 -4.308 -32.729 -7.783 1.00 0.00 C ATOM 51 NH1 ARG A 3 -4.175 -34.019 -7.499 1.00 0.00 N ATOM 52 NH2 ARG A 3 -5.481 -32.265 -8.194 1.00 0.00 N ATOM 0 H ARG A 3 0.907 -34.178 -6.681 1.00 0.00 H new ATOM 0 HA ARG A 3 0.601 -31.978 -6.594 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -0.817 -32.567 -3.961 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -0.972 -31.092 -4.895 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -1.872 -33.871 -5.727 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -2.899 -32.517 -5.298 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -1.247 -31.494 -7.327 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -1.589 -33.131 -7.850 1.00 0.00 H new ATOM 0 HE ARG A 3 -3.413 -30.919 -7.887 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -3.275 -34.382 -7.183 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -4.972 -34.648 -7.597 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -5.589 -31.275 -8.414 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -6.275 -32.898 -8.290 1.00 0.00 H new ATOM 66 N ILE A 4 2.809 -32.387 -4.648 1.00 0.00 N ATOM 67 CA ILE A 4 3.916 -31.847 -3.866 1.00 0.00 C ATOM 68 C ILE A 4 3.545 -31.690 -2.390 1.00 0.00 C ATOM 69 O ILE A 4 4.282 -31.066 -1.627 1.00 0.00 O ATOM 70 CB ILE A 4 4.375 -30.482 -4.414 1.00 0.00 C ATOM 71 CG1 ILE A 4 4.540 -30.545 -5.933 1.00 0.00 C ATOM 72 CG2 ILE A 4 5.675 -30.055 -3.752 1.00 0.00 C ATOM 73 CD1 ILE A 4 3.297 -30.140 -6.695 1.00 0.00 C ATOM 0 H ILE A 4 3.006 -33.281 -5.098 1.00 0.00 H new ATOM 0 HA ILE A 4 4.732 -32.565 -3.951 1.00 0.00 H new ATOM 0 HB ILE A 4 3.611 -29.740 -4.182 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.364 -29.896 -6.228 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.816 -31.560 -6.218 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.986 -29.089 -4.150 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.525 -29.973 -2.675 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.448 -30.797 -3.955 1.00 0.00 H new ATOM 0 HD11 ILE A 4 3.488 -30.209 -7.766 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.475 -30.805 -6.430 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.031 -29.114 -6.439 1.00 0.00 H new ATOM 85 N TRP A 5 2.404 -32.263 -1.993 1.00 0.00 N ATOM 86 CA TRP A 5 1.936 -32.197 -0.605 1.00 0.00 C ATOM 87 C TRP A 5 1.111 -30.937 -0.340 1.00 0.00 C ATOM 88 O TRP A 5 0.466 -30.825 0.703 1.00 0.00 O ATOM 89 CB TRP A 5 3.109 -32.268 0.378 1.00 0.00 C ATOM 90 CG TRP A 5 2.809 -33.077 1.603 1.00 0.00 C ATOM 91 CD1 TRP A 5 1.848 -32.822 2.539 1.00 0.00 C ATOM 92 CD2 TRP A 5 3.475 -34.273 2.026 1.00 0.00 C ATOM 93 NE1 TRP A 5 1.875 -33.787 3.518 1.00 0.00 N ATOM 94 CE2 TRP A 5 2.865 -34.688 3.225 1.00 0.00 C ATOM 95 CE3 TRP A 5 4.526 -35.034 1.506 1.00 0.00 C ATOM 96 CZ2 TRP A 5 3.273 -35.829 3.911 1.00 0.00 C ATOM 97 CZ3 TRP A 5 4.929 -36.166 2.188 1.00 0.00 C ATOM 98 CH2 TRP A 5 4.304 -36.555 3.379 1.00 0.00 C ATOM 0 H TRP A 5 1.785 -32.780 -2.617 1.00 0.00 H new ATOM 0 HA TRP A 5 1.292 -33.062 -0.449 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.973 -32.697 -0.129 1.00 0.00 H new ATOM 0 HB3 TRP A 5 3.384 -31.257 0.678 1.00 0.00 H new ATOM 0 HD1 TRP A 5 1.166 -31.985 2.514 1.00 0.00 H new ATOM 0 HE1 TRP A 5 1.259 -33.826 4.330 1.00 0.00 H new ATOM 0 HE3 TRP A 5 5.014 -34.742 0.588 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 2.793 -36.130 4.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 5.740 -36.761 1.796 1.00 0.00 H new ATOM 0 HH2 TRP A 5 4.642 -37.446 3.888 1.00 0.00 H new ATOM 109 N GLN A 6 1.134 -29.985 -1.273 1.00 0.00 N ATOM 110 CA GLN A 6 0.381 -28.743 -1.096 1.00 0.00 C ATOM 111 C GLN A 6 0.423 -27.851 -2.337 1.00 0.00 C ATOM 112 O GLN A 6 -0.482 -27.047 -2.557 1.00 0.00 O ATOM 113 CB GLN A 6 0.922 -27.971 0.109 1.00 0.00 C ATOM 114 CG GLN A 6 2.432 -27.805 0.097 1.00 0.00 C ATOM 115 CD GLN A 6 2.871 -26.422 0.538 1.00 0.00 C ATOM 116 OE1 GLN A 6 3.785 -25.835 -0.040 1.00 0.00 O ATOM 117 NE2 GLN A 6 2.219 -25.895 1.569 1.00 0.00 N ATOM 0 H GLN A 6 1.657 -30.047 -2.146 1.00 0.00 H new ATOM 0 HA GLN A 6 -0.659 -29.021 -0.928 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.457 -26.986 0.137 1.00 0.00 H new ATOM 0 HB3 GLN A 6 0.629 -28.488 1.023 1.00 0.00 H new ATOM 0 HG2 GLN A 6 2.881 -28.551 0.753 1.00 0.00 H new ATOM 0 HG3 GLN A 6 2.807 -27.998 -0.908 1.00 0.00 H new ATOM 0 HE21 GLN A 6 1.467 -26.418 2.018 1.00 0.00 H new ATOM 0 HE22 GLN A 6 2.470 -24.968 1.911 1.00 0.00 H new ATOM 126 N LEU A 7 1.480 -27.977 -3.138 1.00 0.00 N ATOM 127 CA LEU A 7 1.631 -27.159 -4.343 1.00 0.00 C ATOM 128 C LEU A 7 1.938 -25.709 -3.980 1.00 0.00 C ATOM 129 O LEU A 7 1.949 -24.831 -4.842 1.00 0.00 O ATOM 130 CB LEU A 7 0.365 -27.204 -5.207 1.00 0.00 C ATOM 131 CG LEU A 7 -0.469 -28.484 -5.097 1.00 0.00 C ATOM 132 CD1 LEU A 7 -1.873 -28.169 -4.602 1.00 0.00 C ATOM 133 CD2 LEU A 7 -0.518 -29.200 -6.438 1.00 0.00 C ATOM 0 H LEU A 7 2.243 -28.635 -2.976 1.00 0.00 H new ATOM 0 HA LEU A 7 2.463 -27.573 -4.912 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.266 -26.357 -4.939 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.654 -27.069 -6.249 1.00 0.00 H new ATOM 0 HG LEU A 7 0.005 -29.145 -4.371 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.449 -29.092 -4.531 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.816 -27.700 -3.620 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.361 -27.489 -5.301 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.114 -30.108 -6.344 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.969 -28.545 -7.184 1.00 0.00 H new ATOM 0 HD23 LEU A 7 0.494 -29.461 -6.748 1.00 0.00 H new ATOM 145 N PHE A 8 2.180 -25.463 -2.696 1.00 0.00 N ATOM 146 CA PHE A 8 2.479 -24.120 -2.215 1.00 0.00 C ATOM 147 C PHE A 8 1.288 -23.191 -2.437 1.00 0.00 C ATOM 148 O PHE A 8 1.459 -21.989 -2.640 1.00 0.00 O ATOM 149 CB PHE A 8 3.719 -23.565 -2.921 1.00 0.00 C ATOM 150 CG PHE A 8 4.893 -23.368 -2.004 1.00 0.00 C ATOM 151 CD1 PHE A 8 4.876 -22.372 -1.040 1.00 0.00 C ATOM 152 CD2 PHE A 8 6.012 -24.179 -2.105 1.00 0.00 C ATOM 153 CE1 PHE A 8 5.954 -22.190 -0.194 1.00 0.00 C ATOM 154 CE2 PHE A 8 7.093 -24.001 -1.262 1.00 0.00 C ATOM 155 CZ PHE A 8 7.064 -23.005 -0.306 1.00 0.00 C ATOM 0 H PHE A 8 2.175 -26.179 -1.969 1.00 0.00 H new ATOM 0 HA PHE A 8 2.679 -24.177 -1.145 1.00 0.00 H new ATOM 0 HB2 PHE A 8 4.005 -24.245 -3.724 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.467 -22.612 -3.385 1.00 0.00 H new ATOM 0 HD1 PHE A 8 4.011 -21.731 -0.949 1.00 0.00 H new ATOM 0 HD2 PHE A 8 6.040 -24.959 -2.851 1.00 0.00 H new ATOM 0 HE1 PHE A 8 5.929 -21.411 0.554 1.00 0.00 H new ATOM 0 HE2 PHE A 8 7.959 -24.640 -1.351 1.00 0.00 H new ATOM 0 HZ PHE A 8 7.908 -22.863 0.353 1.00 0.00 H new ATOM 165 N ASP A 9 0.083 -23.763 -2.390 1.00 0.00 N ATOM 166 CA ASP A 9 -1.154 -23.004 -2.581 1.00 0.00 C ATOM 167 C ASP A 9 -0.995 -21.911 -3.642 1.00 0.00 C ATOM 168 O ASP A 9 -0.561 -20.802 -3.336 1.00 0.00 O ATOM 169 CB ASP A 9 -1.595 -22.379 -1.256 1.00 0.00 C ATOM 170 CG ASP A 9 -2.184 -23.399 -0.303 1.00 0.00 C ATOM 171 OD1 ASP A 9 -3.064 -24.174 -0.732 1.00 0.00 O ATOM 172 OD2 ASP A 9 -1.766 -23.422 0.875 1.00 0.00 O ATOM 0 H ASP A 9 -0.062 -24.758 -2.220 1.00 0.00 H new ATOM 0 HA ASP A 9 -1.916 -23.700 -2.931 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -0.740 -21.896 -0.783 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.333 -21.601 -1.452 1.00 0.00 H new ATOM 177 N PRO A 10 -1.351 -22.207 -4.906 1.00 0.00 N ATOM 178 CA PRO A 10 -1.245 -21.239 -6.001 1.00 0.00 C ATOM 179 C PRO A 10 -1.950 -19.928 -5.677 1.00 0.00 C ATOM 180 O PRO A 10 -1.351 -18.853 -5.753 1.00 0.00 O ATOM 181 CB PRO A 10 -1.923 -21.939 -7.188 1.00 0.00 C ATOM 182 CG PRO A 10 -2.646 -23.109 -6.606 1.00 0.00 C ATOM 183 CD PRO A 10 -1.888 -23.495 -5.371 1.00 0.00 C ATOM 0 HA PRO A 10 -0.208 -20.967 -6.200 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -2.613 -21.266 -7.698 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -1.188 -22.260 -7.926 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -3.677 -22.849 -6.365 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.683 -23.936 -7.315 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.536 -23.956 -4.626 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.094 -24.209 -5.590 1.00 0.00 H new ATOM 191 N ARG A 11 -3.225 -20.020 -5.309 1.00 0.00 N ATOM 192 CA ARG A 11 -4.007 -18.839 -4.967 1.00 0.00 C ATOM 193 C ARG A 11 -3.347 -18.073 -3.825 1.00 0.00 C ATOM 194 O ARG A 11 -3.283 -16.846 -3.842 1.00 0.00 O ATOM 195 CB ARG A 11 -5.431 -19.239 -4.575 1.00 0.00 C ATOM 196 CG ARG A 11 -6.321 -18.058 -4.224 1.00 0.00 C ATOM 197 CD ARG A 11 -7.762 -18.304 -4.641 1.00 0.00 C ATOM 198 NE ARG A 11 -8.705 -17.543 -3.823 1.00 0.00 N ATOM 199 CZ ARG A 11 -8.863 -16.224 -3.906 1.00 0.00 C ATOM 200 NH1 ARG A 11 -8.144 -15.516 -4.768 1.00 0.00 N ATOM 201 NH2 ARG A 11 -9.743 -15.612 -3.126 1.00 0.00 N ATOM 0 H ARG A 11 -3.737 -20.900 -5.240 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.051 -18.191 -5.843 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.884 -19.792 -5.398 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.387 -19.916 -3.722 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.278 -17.875 -3.150 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.947 -17.160 -4.716 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.888 -18.031 -5.689 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.987 -19.367 -4.559 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.276 -18.053 -3.149 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.466 -15.982 -5.371 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.269 -14.505 -4.828 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.299 -16.152 -2.463 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.864 -14.601 -3.189 1.00 0.00 H new ATOM 215 N GLN A 12 -2.856 -18.810 -2.837 1.00 0.00 N ATOM 216 CA GLN A 12 -2.192 -18.206 -1.688 1.00 0.00 C ATOM 217 C GLN A 12 -0.965 -17.412 -2.125 1.00 0.00 C ATOM 218 O GLN A 12 -0.707 -16.318 -1.621 1.00 0.00 O ATOM 219 CB GLN A 12 -1.779 -19.290 -0.691 1.00 0.00 C ATOM 220 CG GLN A 12 -1.095 -18.750 0.553 1.00 0.00 C ATOM 221 CD GLN A 12 -1.903 -17.668 1.242 1.00 0.00 C ATOM 222 OE1 GLN A 12 -2.070 -16.570 0.713 1.00 0.00 O ATOM 223 NE2 GLN A 12 -2.410 -17.975 2.430 1.00 0.00 N ATOM 0 H GLN A 12 -2.905 -19.828 -2.808 1.00 0.00 H new ATOM 0 HA GLN A 12 -2.894 -17.523 -1.209 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -2.664 -19.852 -0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -1.108 -19.991 -1.188 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.922 -19.569 1.252 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.118 -18.351 0.281 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.246 -18.898 2.831 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -2.963 -17.287 2.942 1.00 0.00 H new ATOM 232 N ALA A 13 -0.208 -17.977 -3.059 1.00 0.00 N ATOM 233 CA ALA A 13 0.999 -17.334 -3.564 1.00 0.00 C ATOM 234 C ALA A 13 0.682 -16.036 -4.301 1.00 0.00 C ATOM 235 O ALA A 13 1.343 -15.018 -4.093 1.00 0.00 O ATOM 236 CB ALA A 13 1.757 -18.285 -4.478 1.00 0.00 C ATOM 0 H ALA A 13 -0.410 -18.882 -3.483 1.00 0.00 H new ATOM 0 HA ALA A 13 1.624 -17.083 -2.707 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.656 -17.794 -4.849 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.036 -19.180 -3.921 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.123 -18.564 -5.319 1.00 0.00 H new ATOM 242 N LEU A 14 -0.328 -16.075 -5.167 1.00 0.00 N ATOM 243 CA LEU A 14 -0.712 -14.895 -5.935 1.00 0.00 C ATOM 244 C LEU A 14 -1.333 -13.834 -5.030 1.00 0.00 C ATOM 245 O LEU A 14 -1.070 -12.641 -5.188 1.00 0.00 O ATOM 246 CB LEU A 14 -1.680 -15.278 -7.063 1.00 0.00 C ATOM 247 CG LEU A 14 -3.162 -15.329 -6.681 1.00 0.00 C ATOM 248 CD1 LEU A 14 -3.795 -13.952 -6.813 1.00 0.00 C ATOM 249 CD2 LEU A 14 -3.899 -16.342 -7.545 1.00 0.00 C ATOM 0 H LEU A 14 -0.891 -16.905 -5.353 1.00 0.00 H new ATOM 0 HA LEU A 14 0.188 -14.473 -6.382 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.559 -14.565 -7.878 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.390 -16.255 -7.449 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.240 -15.643 -5.640 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.848 -14.008 -6.537 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.284 -13.252 -6.153 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.707 -13.609 -7.844 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.951 -16.366 -7.261 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.813 -16.057 -8.594 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.462 -17.330 -7.401 1.00 0.00 H new ATOM 261 N VAL A 15 -2.144 -14.274 -4.077 1.00 0.00 N ATOM 262 CA VAL A 15 -2.785 -13.359 -3.142 1.00 0.00 C ATOM 263 C VAL A 15 -1.764 -12.781 -2.167 1.00 0.00 C ATOM 264 O VAL A 15 -1.935 -11.674 -1.656 1.00 0.00 O ATOM 265 CB VAL A 15 -3.908 -14.054 -2.349 1.00 0.00 C ATOM 266 CG1 VAL A 15 -4.615 -13.062 -1.436 1.00 0.00 C ATOM 267 CG2 VAL A 15 -4.899 -14.716 -3.294 1.00 0.00 C ATOM 0 H VAL A 15 -2.373 -15.257 -3.931 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.223 -12.553 -3.731 1.00 0.00 H new ATOM 0 HB VAL A 15 -3.459 -14.828 -1.727 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -5.404 -13.573 -0.885 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -3.897 -12.639 -0.733 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -5.050 -12.262 -2.035 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -5.685 -15.202 -2.715 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.341 -13.961 -3.945 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.382 -15.460 -3.900 1.00 0.00 H new ATOM 277 N GLY A 16 -0.696 -13.537 -1.918 1.00 0.00 N ATOM 278 CA GLY A 16 0.338 -13.083 -1.011 1.00 0.00 C ATOM 279 C GLY A 16 1.198 -12.009 -1.632 1.00 0.00 C ATOM 280 O GLY A 16 1.358 -10.926 -1.070 1.00 0.00 O ATOM 0 H GLY A 16 -0.531 -14.455 -2.330 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.121 -12.699 -0.100 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.964 -13.927 -0.722 1.00 0.00 H new ATOM 284 N LEU A 17 1.751 -12.309 -2.801 1.00 0.00 N ATOM 285 CA LEU A 17 2.596 -11.363 -3.510 1.00 0.00 C ATOM 286 C LEU A 17 1.811 -10.109 -3.876 1.00 0.00 C ATOM 287 O LEU A 17 2.249 -8.988 -3.612 1.00 0.00 O ATOM 288 CB LEU A 17 3.163 -12.018 -4.766 1.00 0.00 C ATOM 289 CG LEU A 17 2.134 -12.705 -5.664 1.00 0.00 C ATOM 290 CD1 LEU A 17 1.629 -11.745 -6.730 1.00 0.00 C ATOM 291 CD2 LEU A 17 2.737 -13.948 -6.302 1.00 0.00 C ATOM 0 H LEU A 17 1.627 -13.203 -3.277 1.00 0.00 H new ATOM 0 HA LEU A 17 3.419 -11.071 -2.857 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.681 -11.258 -5.350 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.909 -12.754 -4.467 1.00 0.00 H new ATOM 0 HG LEU A 17 1.285 -13.009 -5.051 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.898 -12.252 -7.359 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.162 -10.884 -6.252 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.465 -11.410 -7.344 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.993 -14.427 -6.939 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.601 -13.666 -6.903 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.049 -14.643 -5.522 1.00 0.00 H new ATOM 303 N ALA A 18 0.644 -10.310 -4.481 1.00 0.00 N ATOM 304 CA ALA A 18 -0.213 -9.201 -4.885 1.00 0.00 C ATOM 305 C ALA A 18 -0.567 -8.321 -3.692 1.00 0.00 C ATOM 306 O ALA A 18 -0.416 -7.102 -3.741 1.00 0.00 O ATOM 307 CB ALA A 18 -1.476 -9.727 -5.549 1.00 0.00 C ATOM 0 H ALA A 18 0.270 -11.233 -4.702 1.00 0.00 H new ATOM 0 HA ALA A 18 0.335 -8.591 -5.603 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.107 -8.889 -5.846 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.208 -10.310 -6.430 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.019 -10.360 -4.847 1.00 0.00 H new ATOM 313 N THR A 19 -1.035 -8.947 -2.617 1.00 0.00 N ATOM 314 CA THR A 19 -1.402 -8.214 -1.412 1.00 0.00 C ATOM 315 C THR A 19 -0.166 -7.610 -0.754 1.00 0.00 C ATOM 316 O THR A 19 -0.238 -6.560 -0.122 1.00 0.00 O ATOM 317 CB THR A 19 -2.121 -9.138 -0.427 1.00 0.00 C ATOM 318 OG1 THR A 19 -3.287 -9.688 -1.015 1.00 0.00 O ATOM 319 CG2 THR A 19 -2.539 -8.442 0.852 1.00 0.00 C ATOM 0 H THR A 19 -1.169 -9.956 -2.556 1.00 0.00 H new ATOM 0 HA THR A 19 -2.076 -7.405 -1.695 1.00 0.00 H new ATOM 0 HB THR A 19 -1.397 -9.915 -0.180 1.00 0.00 H new ATOM 0 HG1 THR A 19 -3.076 -10.563 -1.402 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.043 -9.154 1.506 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.657 -8.048 1.357 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.218 -7.623 0.615 1.00 0.00 H new ATOM 327 N PHE A 20 0.968 -8.285 -0.909 1.00 0.00 N ATOM 328 CA PHE A 20 2.227 -7.825 -0.333 1.00 0.00 C ATOM 329 C PHE A 20 2.619 -6.454 -0.876 1.00 0.00 C ATOM 330 O PHE A 20 2.746 -5.492 -0.121 1.00 0.00 O ATOM 331 CB PHE A 20 3.341 -8.836 -0.616 1.00 0.00 C ATOM 332 CG PHE A 20 4.666 -8.451 -0.023 1.00 0.00 C ATOM 333 CD1 PHE A 20 5.493 -7.546 -0.669 1.00 0.00 C ATOM 334 CD2 PHE A 20 5.084 -8.994 1.182 1.00 0.00 C ATOM 335 CE1 PHE A 20 6.713 -7.191 -0.125 1.00 0.00 C ATOM 336 CE2 PHE A 20 6.304 -8.643 1.730 1.00 0.00 C ATOM 337 CZ PHE A 20 7.119 -7.740 1.076 1.00 0.00 C ATOM 0 H PHE A 20 1.041 -9.158 -1.432 1.00 0.00 H new ATOM 0 HA PHE A 20 2.087 -7.736 0.744 1.00 0.00 H new ATOM 0 HB2 PHE A 20 3.046 -9.809 -0.224 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.454 -8.948 -1.694 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.181 -7.113 -1.608 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.450 -9.699 1.699 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.349 -6.485 -0.639 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.619 -9.075 2.668 1.00 0.00 H new ATOM 0 HZ PHE A 20 8.072 -7.464 1.503 1.00 0.00 H new ATOM 347 N LEU A 21 2.818 -6.366 -2.187 1.00 0.00 N ATOM 348 CA LEU A 21 3.199 -5.102 -2.805 1.00 0.00 C ATOM 349 C LEU A 21 2.077 -4.074 -2.672 1.00 0.00 C ATOM 350 O LEU A 21 2.323 -2.902 -2.388 1.00 0.00 O ATOM 351 CB LEU A 21 3.586 -5.311 -4.279 1.00 0.00 C ATOM 352 CG LEU A 21 2.446 -5.220 -5.302 1.00 0.00 C ATOM 353 CD1 LEU A 21 2.990 -4.846 -6.671 1.00 0.00 C ATOM 354 CD2 LEU A 21 1.689 -6.536 -5.374 1.00 0.00 C ATOM 0 H LEU A 21 2.723 -7.147 -2.836 1.00 0.00 H new ATOM 0 HA LEU A 21 4.072 -4.715 -2.280 1.00 0.00 H new ATOM 0 HB2 LEU A 21 4.342 -4.571 -4.542 1.00 0.00 H new ATOM 0 HB3 LEU A 21 4.053 -6.291 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 21 1.755 -4.441 -4.979 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.169 -4.786 -7.385 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.491 -3.880 -6.612 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.701 -5.604 -6.999 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.884 -6.453 -6.104 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.371 -7.332 -5.674 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.269 -6.768 -4.395 1.00 0.00 H new ATOM 366 N PHE A 22 0.842 -4.524 -2.879 1.00 0.00 N ATOM 367 CA PHE A 22 -0.322 -3.649 -2.783 1.00 0.00 C ATOM 368 C PHE A 22 -0.387 -2.951 -1.426 1.00 0.00 C ATOM 369 O PHE A 22 -0.496 -1.727 -1.353 1.00 0.00 O ATOM 370 CB PHE A 22 -1.607 -4.447 -3.015 1.00 0.00 C ATOM 371 CG PHE A 22 -2.029 -4.506 -4.456 1.00 0.00 C ATOM 372 CD1 PHE A 22 -2.001 -3.370 -5.248 1.00 0.00 C ATOM 373 CD2 PHE A 22 -2.454 -5.700 -5.018 1.00 0.00 C ATOM 374 CE1 PHE A 22 -2.389 -3.422 -6.574 1.00 0.00 C ATOM 375 CE2 PHE A 22 -2.843 -5.759 -6.342 1.00 0.00 C ATOM 376 CZ PHE A 22 -2.810 -4.618 -7.122 1.00 0.00 C ATOM 0 H PHE A 22 0.622 -5.492 -3.115 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.225 -2.885 -3.555 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -1.465 -5.462 -2.645 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.411 -4.003 -2.428 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.672 -2.432 -4.825 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.481 -6.595 -4.413 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.363 -2.529 -7.180 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.173 -6.695 -6.767 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.113 -4.662 -8.158 1.00 0.00 H new ATOM 386 N VAL A 23 -0.333 -3.737 -0.354 1.00 0.00 N ATOM 387 CA VAL A 23 -0.402 -3.197 0.995 1.00 0.00 C ATOM 388 C VAL A 23 0.815 -2.334 1.320 1.00 0.00 C ATOM 389 O VAL A 23 0.681 -1.213 1.803 1.00 0.00 O ATOM 390 CB VAL A 23 -0.529 -4.327 2.039 1.00 0.00 C ATOM 391 CG1 VAL A 23 -1.694 -5.242 1.695 1.00 0.00 C ATOM 392 CG2 VAL A 23 0.758 -5.129 2.155 1.00 0.00 C ATOM 0 H VAL A 23 -0.241 -4.752 -0.397 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.292 -2.569 1.040 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.719 -3.862 3.006 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -1.768 -6.033 2.442 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -2.619 -4.665 1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.531 -5.685 0.713 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.631 -5.915 2.899 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.996 -5.577 1.190 1.00 0.00 H new ATOM 0 HG23 VAL A 23 1.571 -4.470 2.459 1.00 0.00 H new ATOM 402 N LEU A 24 1.997 -2.866 1.056 1.00 0.00 N ATOM 403 CA LEU A 24 3.238 -2.154 1.321 1.00 0.00 C ATOM 404 C LEU A 24 3.261 -0.788 0.637 1.00 0.00 C ATOM 405 O LEU A 24 3.414 0.245 1.290 1.00 0.00 O ATOM 406 CB LEU A 24 4.422 -2.992 0.841 1.00 0.00 C ATOM 407 CG LEU A 24 5.737 -2.713 1.558 1.00 0.00 C ATOM 408 CD1 LEU A 24 6.177 -1.280 1.310 1.00 0.00 C ATOM 409 CD2 LEU A 24 5.591 -2.984 3.047 1.00 0.00 C ATOM 0 H LEU A 24 2.124 -3.795 0.655 1.00 0.00 H new ATOM 0 HA LEU A 24 3.310 -1.990 2.396 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.175 -4.047 0.963 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.563 -2.819 -0.226 1.00 0.00 H new ATOM 0 HG LEU A 24 6.504 -3.379 1.162 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.118 -1.093 1.828 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.314 -1.121 0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 24 5.415 -0.596 1.684 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.537 -2.781 3.548 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.816 -2.339 3.460 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.315 -4.027 3.202 1.00 0.00 H new ATOM 421 N ALA A 25 3.125 -0.800 -0.683 1.00 0.00 N ATOM 422 CA ALA A 25 3.149 0.428 -1.473 1.00 0.00 C ATOM 423 C ALA A 25 2.055 1.409 -1.055 1.00 0.00 C ATOM 424 O ALA A 25 2.321 2.597 -0.874 1.00 0.00 O ATOM 425 CB ALA A 25 3.018 0.097 -2.952 1.00 0.00 C ATOM 0 H ALA A 25 2.996 -1.650 -1.232 1.00 0.00 H new ATOM 0 HA ALA A 25 4.107 0.915 -1.289 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.037 1.018 -3.534 1.00 0.00 H new ATOM 0 HB2 ALA A 25 3.847 -0.542 -3.257 1.00 0.00 H new ATOM 0 HB3 ALA A 25 2.076 -0.423 -3.126 1.00 0.00 H new ATOM 431 N LEU A 26 0.827 0.921 -0.918 1.00 0.00 N ATOM 432 CA LEU A 26 -0.290 1.784 -0.539 1.00 0.00 C ATOM 433 C LEU A 26 -0.084 2.386 0.851 1.00 0.00 C ATOM 434 O LEU A 26 -0.346 3.568 1.066 1.00 0.00 O ATOM 435 CB LEU A 26 -1.618 1.016 -0.616 1.00 0.00 C ATOM 436 CG LEU A 26 -2.010 0.228 0.637 1.00 0.00 C ATOM 437 CD1 LEU A 26 -2.653 1.145 1.666 1.00 0.00 C ATOM 438 CD2 LEU A 26 -2.953 -0.910 0.274 1.00 0.00 C ATOM 0 H LEU A 26 0.579 -0.058 -1.062 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.331 2.609 -1.250 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.414 1.727 -0.838 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -1.566 0.323 -1.456 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.106 -0.197 1.074 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.925 0.567 2.549 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.948 1.927 1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.548 1.599 1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -3.223 -1.461 1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.854 -0.503 -0.186 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.459 -1.582 -0.428 1.00 0.00 H new ATOM 450 N LEU A 27 0.385 1.573 1.794 1.00 0.00 N ATOM 451 CA LEU A 27 0.622 2.041 3.154 1.00 0.00 C ATOM 452 C LEU A 27 1.648 3.170 3.175 1.00 0.00 C ATOM 453 O LEU A 27 1.380 4.256 3.689 1.00 0.00 O ATOM 454 CB LEU A 27 1.100 0.885 4.039 1.00 0.00 C ATOM 455 CG LEU A 27 0.003 0.185 4.844 1.00 0.00 C ATOM 456 CD1 LEU A 27 -0.842 1.200 5.595 1.00 0.00 C ATOM 457 CD2 LEU A 27 -0.863 -0.671 3.935 1.00 0.00 C ATOM 0 H LEU A 27 0.608 0.589 1.641 1.00 0.00 H new ATOM 0 HA LEU A 27 -0.320 2.425 3.546 1.00 0.00 H new ATOM 0 HB2 LEU A 27 1.594 0.146 3.408 1.00 0.00 H new ATOM 0 HB3 LEU A 27 1.851 1.265 4.732 1.00 0.00 H new ATOM 0 HG LEU A 27 0.478 -0.468 5.576 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.616 0.682 6.161 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.209 1.765 6.279 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.308 1.883 4.884 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.637 -1.161 4.526 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.329 -0.041 3.177 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.245 -1.426 3.449 1.00 0.00 H new ATOM 468 N ILE A 28 2.825 2.908 2.614 1.00 0.00 N ATOM 469 CA ILE A 28 3.886 3.907 2.576 1.00 0.00 C ATOM 470 C ILE A 28 3.452 5.135 1.781 1.00 0.00 C ATOM 471 O ILE A 28 3.499 6.257 2.283 1.00 0.00 O ATOM 472 CB ILE A 28 5.182 3.337 1.962 1.00 0.00 C ATOM 473 CG1 ILE A 28 5.611 2.072 2.710 1.00 0.00 C ATOM 474 CG2 ILE A 28 6.293 4.379 1.990 1.00 0.00 C ATOM 475 CD1 ILE A 28 6.903 1.474 2.198 1.00 0.00 C ATOM 0 H ILE A 28 3.067 2.016 2.182 1.00 0.00 H new ATOM 0 HA ILE A 28 4.085 4.196 3.608 1.00 0.00 H new ATOM 0 HB ILE A 28 4.987 3.076 0.922 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.723 2.306 3.769 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.819 1.327 2.631 1.00 0.00 H new ATOM 0 HG21 ILE A 28 7.198 3.958 1.553 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.986 5.254 1.416 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.491 4.672 3.021 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.144 0.581 2.775 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.789 1.207 1.147 1.00 0.00 H new ATOM 0 HD13 ILE A 28 7.707 2.202 2.303 1.00 0.00 H new ATOM 487 N HIS A 29 3.027 4.918 0.542 1.00 0.00 N ATOM 488 CA HIS A 29 2.586 6.014 -0.314 1.00 0.00 C ATOM 489 C HIS A 29 1.489 6.822 0.369 1.00 0.00 C ATOM 490 O HIS A 29 1.457 8.045 0.271 1.00 0.00 O ATOM 491 CB HIS A 29 2.081 5.474 -1.653 1.00 0.00 C ATOM 492 CG HIS A 29 3.179 5.096 -2.598 1.00 0.00 C ATOM 493 ND1 HIS A 29 3.846 3.891 -2.535 1.00 0.00 N ATOM 494 CD2 HIS A 29 3.726 5.773 -3.637 1.00 0.00 C ATOM 495 CE1 HIS A 29 4.757 3.843 -3.492 1.00 0.00 C ATOM 496 NE2 HIS A 29 4.703 4.972 -4.174 1.00 0.00 N ATOM 0 H HIS A 29 2.978 3.996 0.108 1.00 0.00 H new ATOM 0 HA HIS A 29 3.438 6.669 -0.496 1.00 0.00 H new ATOM 0 HB2 HIS A 29 1.454 4.602 -1.470 1.00 0.00 H new ATOM 0 HB3 HIS A 29 1.450 6.227 -2.125 1.00 0.00 H new ATOM 0 HD1 HIS A 29 3.665 3.152 -1.856 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.446 6.758 -3.979 1.00 0.00 H new ATOM 0 HE1 HIS A 29 5.430 3.021 -3.683 1.00 0.00 H new ATOM 505 N PHE A 30 0.599 6.129 1.066 1.00 0.00 N ATOM 506 CA PHE A 30 -0.497 6.776 1.774 1.00 0.00 C ATOM 507 C PHE A 30 0.029 7.668 2.896 1.00 0.00 C ATOM 508 O PHE A 30 -0.561 8.703 3.199 1.00 0.00 O ATOM 509 CB PHE A 30 -1.453 5.726 2.344 1.00 0.00 C ATOM 510 CG PHE A 30 -2.615 6.315 3.093 1.00 0.00 C ATOM 511 CD1 PHE A 30 -2.448 6.816 4.374 1.00 0.00 C ATOM 512 CD2 PHE A 30 -3.874 6.366 2.516 1.00 0.00 C ATOM 513 CE1 PHE A 30 -3.515 7.358 5.065 1.00 0.00 C ATOM 514 CE2 PHE A 30 -4.945 6.906 3.202 1.00 0.00 C ATOM 515 CZ PHE A 30 -4.765 7.404 4.479 1.00 0.00 C ATOM 0 H PHE A 30 0.615 5.113 1.156 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.037 7.401 1.063 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.832 5.110 1.528 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -0.899 5.066 3.011 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.473 6.783 4.838 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -4.020 5.979 1.518 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -3.372 7.745 6.063 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.921 6.939 2.741 1.00 0.00 H new ATOM 0 HZ PHE A 30 -5.600 7.828 5.017 1.00 0.00 H new ATOM 525 N ILE A 31 1.139 7.270 3.512 1.00 0.00 N ATOM 526 CA ILE A 31 1.719 8.057 4.590 1.00 0.00 C ATOM 527 C ILE A 31 2.351 9.339 4.042 1.00 0.00 C ATOM 528 O ILE A 31 2.137 10.426 4.578 1.00 0.00 O ATOM 529 CB ILE A 31 2.758 7.241 5.400 1.00 0.00 C ATOM 530 CG1 ILE A 31 2.580 7.499 6.897 1.00 0.00 C ATOM 531 CG2 ILE A 31 4.181 7.565 4.971 1.00 0.00 C ATOM 532 CD1 ILE A 31 3.511 6.683 7.766 1.00 0.00 C ATOM 0 H ILE A 31 1.648 6.416 3.285 1.00 0.00 H new ATOM 0 HA ILE A 31 0.911 8.328 5.270 1.00 0.00 H new ATOM 0 HB ILE A 31 2.585 6.184 5.197 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.744 8.558 7.097 1.00 0.00 H new ATOM 0 HG13 ILE A 31 1.550 7.278 7.175 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.882 6.974 5.560 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.305 7.328 3.914 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.377 8.625 5.130 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.329 6.918 8.815 1.00 0.00 H new ATOM 0 HD12 ILE A 31 3.331 5.622 7.595 1.00 0.00 H new ATOM 0 HD13 ILE A 31 4.545 6.921 7.515 1.00 0.00 H new ATOM 544 N LEU A 32 3.122 9.201 2.963 1.00 0.00 N ATOM 545 CA LEU A 32 3.773 10.351 2.340 1.00 0.00 C ATOM 546 C LEU A 32 2.728 11.294 1.765 1.00 0.00 C ATOM 547 O LEU A 32 2.699 12.482 2.083 1.00 0.00 O ATOM 548 CB LEU A 32 4.729 9.906 1.230 1.00 0.00 C ATOM 549 CG LEU A 32 5.457 8.587 1.481 1.00 0.00 C ATOM 550 CD1 LEU A 32 6.449 8.304 0.363 1.00 0.00 C ATOM 551 CD2 LEU A 32 6.165 8.614 2.829 1.00 0.00 C ATOM 0 H LEU A 32 3.310 8.309 2.505 1.00 0.00 H new ATOM 0 HA LEU A 32 4.349 10.869 3.107 1.00 0.00 H new ATOM 0 HB2 LEU A 32 4.165 9.819 0.301 1.00 0.00 H new ATOM 0 HB3 LEU A 32 5.473 10.689 1.079 1.00 0.00 H new ATOM 0 HG LEU A 32 4.719 7.785 1.497 1.00 0.00 H new ATOM 0 HD11 LEU A 32 6.958 7.360 0.559 1.00 0.00 H new ATOM 0 HD12 LEU A 32 5.918 8.240 -0.587 1.00 0.00 H new ATOM 0 HD13 LEU A 32 7.182 9.109 0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 32 6.678 7.666 2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 32 6.892 9.426 2.842 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.433 8.769 3.621 1.00 0.00 H new ATOM 563 N LEU A 33 1.864 10.744 0.919 1.00 0.00 N ATOM 564 CA LEU A 33 0.801 11.519 0.296 1.00 0.00 C ATOM 565 C LEU A 33 -0.067 12.176 1.367 1.00 0.00 C ATOM 566 O LEU A 33 -0.473 13.330 1.232 1.00 0.00 O ATOM 567 CB LEU A 33 -0.033 10.610 -0.628 1.00 0.00 C ATOM 568 CG LEU A 33 -1.542 10.571 -0.367 1.00 0.00 C ATOM 569 CD1 LEU A 33 -2.276 10.049 -1.593 1.00 0.00 C ATOM 570 CD2 LEU A 33 -1.847 9.703 0.845 1.00 0.00 C ATOM 0 H LEU A 33 1.881 9.760 0.649 1.00 0.00 H new ATOM 0 HA LEU A 33 1.236 12.313 -0.312 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.127 10.931 -1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.354 9.594 -0.547 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.887 11.584 -0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -3.347 10.027 -1.394 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -2.079 10.704 -2.442 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -1.929 9.042 -1.824 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.923 9.685 1.018 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.491 8.689 0.665 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.345 10.113 1.722 1.00 0.00 H new ATOM 582 N SER A 34 -0.336 11.433 2.437 1.00 0.00 N ATOM 583 CA SER A 34 -1.140 11.944 3.540 1.00 0.00 C ATOM 584 C SER A 34 -0.461 13.143 4.192 1.00 0.00 C ATOM 585 O SER A 34 -1.081 14.185 4.397 1.00 0.00 O ATOM 586 CB SER A 34 -1.375 10.850 4.584 1.00 0.00 C ATOM 587 OG SER A 34 -1.948 11.387 5.764 1.00 0.00 O ATOM 0 H SER A 34 -0.008 10.475 2.562 1.00 0.00 H new ATOM 0 HA SER A 34 -2.102 12.262 3.137 1.00 0.00 H new ATOM 0 HB2 SER A 34 -2.033 10.085 4.172 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.430 10.363 4.824 1.00 0.00 H new ATOM 0 HG SER A 34 -2.551 12.123 5.529 1.00 0.00 H new ATOM 593 N THR A 35 0.819 12.983 4.518 1.00 0.00 N ATOM 594 CA THR A 35 1.585 14.052 5.151 1.00 0.00 C ATOM 595 C THR A 35 1.638 15.291 4.261 1.00 0.00 C ATOM 596 O THR A 35 1.426 16.411 4.728 1.00 0.00 O ATOM 597 CB THR A 35 3.005 13.573 5.461 1.00 0.00 C ATOM 598 OG1 THR A 35 2.976 12.373 6.213 1.00 0.00 O ATOM 599 CG2 THR A 35 3.820 14.584 6.238 1.00 0.00 C ATOM 0 H THR A 35 1.346 12.125 4.355 1.00 0.00 H new ATOM 0 HA THR A 35 1.085 14.319 6.082 1.00 0.00 H new ATOM 0 HB THR A 35 3.477 13.419 4.491 1.00 0.00 H new ATOM 0 HG1 THR A 35 2.939 11.606 5.604 1.00 0.00 H new ATOM 0 HG21 THR A 35 4.816 14.182 6.425 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.903 15.505 5.661 1.00 0.00 H new ATOM 0 HG23 THR A 35 3.329 14.794 7.188 1.00 0.00 H new ATOM 607 N GLU A 36 1.922 15.083 2.980 1.00 0.00 N ATOM 608 CA GLU A 36 2.005 16.182 2.027 1.00 0.00 C ATOM 609 C GLU A 36 0.657 16.882 1.886 1.00 0.00 C ATOM 610 O GLU A 36 0.586 18.110 1.864 1.00 0.00 O ATOM 611 CB GLU A 36 2.470 15.669 0.663 1.00 0.00 C ATOM 612 CG GLU A 36 3.355 16.652 -0.087 1.00 0.00 C ATOM 613 CD GLU A 36 4.258 15.970 -1.097 1.00 0.00 C ATOM 614 OE1 GLU A 36 3.732 15.426 -2.090 1.00 0.00 O ATOM 615 OE2 GLU A 36 5.490 15.981 -0.893 1.00 0.00 O ATOM 0 H GLU A 36 2.099 14.162 2.578 1.00 0.00 H new ATOM 0 HA GLU A 36 2.732 16.902 2.404 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.015 14.735 0.802 1.00 0.00 H new ATOM 0 HB3 GLU A 36 1.596 15.441 0.053 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.728 17.381 -0.600 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.966 17.203 0.628 1.00 0.00 H new ATOM 622 N ARG A 37 -0.407 16.093 1.795 1.00 0.00 N ATOM 623 CA ARG A 37 -1.753 16.640 1.660 1.00 0.00 C ATOM 624 C ARG A 37 -2.146 17.416 2.911 1.00 0.00 C ATOM 625 O ARG A 37 -2.763 18.480 2.830 1.00 0.00 O ATOM 626 CB ARG A 37 -2.758 15.513 1.401 1.00 0.00 C ATOM 627 CG ARG A 37 -3.241 15.449 -0.039 1.00 0.00 C ATOM 628 CD ARG A 37 -4.513 14.626 -0.165 1.00 0.00 C ATOM 629 NE ARG A 37 -5.701 15.467 -0.273 1.00 0.00 N ATOM 630 CZ ARG A 37 -6.083 16.070 -1.398 1.00 0.00 C ATOM 631 NH1 ARG A 37 -5.372 15.927 -2.509 1.00 0.00 N ATOM 632 NH2 ARG A 37 -7.177 16.818 -1.410 1.00 0.00 N ATOM 0 H ARG A 37 -0.365 15.074 1.812 1.00 0.00 H new ATOM 0 HA ARG A 37 -1.763 17.325 0.812 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.299 14.560 1.664 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -3.617 15.645 2.058 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.422 16.459 -0.408 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -2.462 15.015 -0.666 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -4.443 13.983 -1.042 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -4.609 13.973 0.702 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.272 15.601 0.561 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.529 15.353 -2.504 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -5.669 16.391 -3.368 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -7.726 16.932 -0.558 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.470 17.280 -2.271 1.00 0.00 H new ATOM 646 N PHE A 38 -1.779 16.878 4.071 1.00 0.00 N ATOM 647 CA PHE A 38 -2.088 17.519 5.342 1.00 0.00 C ATOM 648 C PHE A 38 -1.437 18.894 5.421 1.00 0.00 C ATOM 649 O PHE A 38 -2.125 19.913 5.455 1.00 0.00 O ATOM 650 CB PHE A 38 -1.612 16.649 6.507 1.00 0.00 C ATOM 651 CG PHE A 38 -2.654 15.684 6.999 1.00 0.00 C ATOM 652 CD1 PHE A 38 -3.328 14.860 6.114 1.00 0.00 C ATOM 653 CD2 PHE A 38 -2.956 15.602 8.349 1.00 0.00 C ATOM 654 CE1 PHE A 38 -4.286 13.971 6.563 1.00 0.00 C ATOM 655 CE2 PHE A 38 -3.913 14.715 8.805 1.00 0.00 C ATOM 656 CZ PHE A 38 -4.579 13.899 7.912 1.00 0.00 C ATOM 0 H PHE A 38 -1.267 16.000 4.155 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.169 17.640 5.409 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -0.729 16.091 6.196 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -1.307 17.294 7.331 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.102 14.913 5.059 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.438 16.238 9.052 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.805 13.334 5.862 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -4.140 14.660 9.859 1.00 0.00 H new ATOM 0 HZ PHE A 38 -5.327 13.206 8.267 1.00 0.00 H new ATOM 666 N ASN A 39 -0.107 18.916 5.437 1.00 0.00 N ATOM 667 CA ASN A 39 0.639 20.169 5.504 1.00 0.00 C ATOM 668 C ASN A 39 0.307 21.069 4.311 1.00 0.00 C ATOM 669 O ASN A 39 0.519 22.284 4.356 1.00 0.00 O ATOM 670 CB ASN A 39 2.142 19.886 5.534 1.00 0.00 C ATOM 671 CG ASN A 39 2.523 18.895 6.617 1.00 0.00 C ATOM 672 OD1 ASN A 39 1.658 18.294 7.256 1.00 0.00 O ATOM 673 ND2 ASN A 39 3.821 18.719 6.829 1.00 0.00 N ATOM 0 H ASN A 39 0.476 18.080 5.404 1.00 0.00 H new ATOM 0 HA ASN A 39 0.350 20.686 6.419 1.00 0.00 H new ATOM 0 HB2 ASN A 39 2.455 19.499 4.565 1.00 0.00 H new ATOM 0 HB3 ASN A 39 2.681 20.820 5.694 1.00 0.00 H new ATOM 0 HD21 ASN A 39 4.137 18.065 7.545 1.00 0.00 H new ATOM 0 HD22 ASN A 39 4.503 19.238 6.276 1.00 0.00 H new ATOM 680 N TRP A 40 -0.234 20.463 3.258 1.00 0.00 N ATOM 681 CA TRP A 40 -0.617 21.190 2.054 1.00 0.00 C ATOM 682 C TRP A 40 -1.780 22.105 2.369 1.00 0.00 C ATOM 683 O TRP A 40 -1.626 23.323 2.458 1.00 0.00 O ATOM 684 CB TRP A 40 -0.996 20.219 0.933 1.00 0.00 C ATOM 685 CG TRP A 40 0.106 19.994 -0.059 1.00 0.00 C ATOM 686 CD1 TRP A 40 1.438 20.231 0.126 1.00 0.00 C ATOM 687 CD2 TRP A 40 -0.031 19.487 -1.391 1.00 0.00 C ATOM 688 NE1 TRP A 40 2.137 19.903 -1.011 1.00 0.00 N ATOM 689 CE2 TRP A 40 1.258 19.444 -1.956 1.00 0.00 C ATOM 690 CE3 TRP A 40 -1.118 19.064 -2.162 1.00 0.00 C ATOM 691 CZ2 TRP A 40 1.488 18.995 -3.254 1.00 0.00 C ATOM 692 CZ3 TRP A 40 -0.888 18.619 -3.450 1.00 0.00 C ATOM 693 CH2 TRP A 40 0.406 18.587 -3.985 1.00 0.00 C ATOM 0 H TRP A 40 -0.418 19.461 3.216 1.00 0.00 H new ATOM 0 HA TRP A 40 0.231 21.785 1.714 1.00 0.00 H new ATOM 0 HB2 TRP A 40 -1.280 19.263 1.372 1.00 0.00 H new ATOM 0 HB3 TRP A 40 -1.872 20.603 0.411 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.878 20.619 1.033 1.00 0.00 H new ATOM 0 HE1 TRP A 40 3.146 19.988 -1.132 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -2.119 19.085 -1.758 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.485 18.970 -3.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -1.720 18.290 -4.054 1.00 0.00 H new ATOM 0 HH2 TRP A 40 0.553 18.233 -4.995 1.00 0.00 H new ATOM 704 N LEU A 41 -2.942 21.500 2.580 1.00 0.00 N ATOM 705 CA LEU A 41 -4.125 22.257 2.939 1.00 0.00 C ATOM 706 C LEU A 41 -3.897 22.928 4.288 1.00 0.00 C ATOM 707 O LEU A 41 -4.619 23.848 4.669 1.00 0.00 O ATOM 708 CB LEU A 41 -5.348 21.341 3.003 1.00 0.00 C ATOM 709 CG LEU A 41 -6.667 22.044 3.334 1.00 0.00 C ATOM 710 CD1 LEU A 41 -7.524 22.189 2.086 1.00 0.00 C ATOM 711 CD2 LEU A 41 -7.422 21.283 4.415 1.00 0.00 C ATOM 0 H LEU A 41 -3.086 20.493 2.508 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.310 23.017 2.180 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.454 20.835 2.044 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.167 20.570 3.752 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.439 23.041 3.711 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -8.457 22.691 2.342 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.987 22.778 1.342 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -7.743 21.202 1.678 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -8.357 21.798 4.637 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -7.638 20.273 4.066 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -6.813 21.232 5.317 1.00 0.00 H new ATOM 723 N GLU A 42 -2.872 22.457 5.006 1.00 0.00 N ATOM 724 CA GLU A 42 -2.535 23.006 6.304 1.00 0.00 C ATOM 725 C GLU A 42 -2.127 24.468 6.179 1.00 0.00 C ATOM 726 O GLU A 42 -2.837 25.366 6.631 1.00 0.00 O ATOM 727 CB GLU A 42 -1.402 22.216 6.955 1.00 0.00 C ATOM 728 CG GLU A 42 -1.012 22.733 8.331 1.00 0.00 C ATOM 729 CD GLU A 42 -0.372 21.664 9.194 1.00 0.00 C ATOM 730 OE1 GLU A 42 0.838 21.407 9.020 1.00 0.00 O ATOM 731 OE2 GLU A 42 -1.079 21.084 10.044 1.00 0.00 O ATOM 0 H GLU A 42 -2.266 21.695 4.701 1.00 0.00 H new ATOM 0 HA GLU A 42 -3.422 22.933 6.933 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -1.701 21.171 7.040 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.528 22.246 6.304 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.320 23.567 8.219 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.898 23.119 8.835 1.00 0.00 H new ATOM 738 N GLY A 43 -0.970 24.696 5.560 1.00 0.00 N ATOM 739 CA GLY A 43 -0.478 26.049 5.382 1.00 0.00 C ATOM 740 C GLY A 43 0.686 26.117 4.413 1.00 0.00 C ATOM 741 O GLY A 43 0.608 26.795 3.388 1.00 0.00 O ATOM 0 H GLY A 43 -0.366 23.967 5.180 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.287 26.682 5.019 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.168 26.450 6.347 1.00 0.00 H new ATOM 745 N ALA A 44 1.766 25.406 4.742 1.00 0.00 N ATOM 746 CA ALA A 44 2.966 25.365 3.910 1.00 0.00 C ATOM 747 C ALA A 44 3.922 26.506 4.243 1.00 0.00 C ATOM 748 O ALA A 44 4.816 26.824 3.458 1.00 0.00 O ATOM 749 CB ALA A 44 2.603 25.384 2.433 1.00 0.00 C ATOM 0 H ALA A 44 1.832 24.844 5.591 1.00 0.00 H new ATOM 0 HA ALA A 44 3.480 24.429 4.127 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.513 25.353 1.834 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.985 24.517 2.199 1.00 0.00 H new ATOM 0 HB3 ALA A 44 2.050 26.296 2.206 1.00 0.00 H new ATOM 755 N SER A 45 3.732 27.121 5.407 1.00 0.00 N ATOM 756 CA SER A 45 4.585 28.226 5.835 1.00 0.00 C ATOM 757 C SER A 45 4.327 29.462 4.981 1.00 0.00 C ATOM 758 O SER A 45 5.236 30.249 4.718 1.00 0.00 O ATOM 759 CB SER A 45 6.061 27.832 5.754 1.00 0.00 C ATOM 760 OG SER A 45 6.796 28.377 6.837 1.00 0.00 O ATOM 0 H SER A 45 2.997 26.874 6.069 1.00 0.00 H new ATOM 0 HA SER A 45 4.343 28.459 6.872 1.00 0.00 H new ATOM 0 HB2 SER A 45 6.151 26.746 5.760 1.00 0.00 H new ATOM 0 HB3 SER A 45 6.483 28.182 4.812 1.00 0.00 H new ATOM 0 HG SER A 45 7.736 28.109 6.762 1.00 0.00 H new ATOM 765 N THR A 46 3.082 29.621 4.544 1.00 0.00 N ATOM 766 CA THR A 46 2.702 30.755 3.711 1.00 0.00 C ATOM 767 C THR A 46 1.246 31.153 3.943 1.00 0.00 C ATOM 768 O THR A 46 0.903 32.334 3.890 1.00 0.00 O ATOM 769 CB THR A 46 2.921 30.425 2.232 1.00 0.00 C ATOM 770 OG1 THR A 46 1.805 29.731 1.701 1.00 0.00 O ATOM 771 CG2 THR A 46 4.149 29.575 1.982 1.00 0.00 C ATOM 0 H THR A 46 2.319 28.978 4.753 1.00 0.00 H new ATOM 0 HA THR A 46 3.334 31.598 3.990 1.00 0.00 H new ATOM 0 HB THR A 46 3.059 31.388 1.741 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.964 29.531 0.755 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.244 29.379 0.914 1.00 0.00 H new ATOM 0 HG22 THR A 46 5.035 30.103 2.334 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.053 28.630 2.517 1.00 0.00 H new ATOM 779 N LYS A 47 0.391 30.165 4.196 1.00 0.00 N ATOM 780 CA LYS A 47 -1.025 30.431 4.427 1.00 0.00 C ATOM 781 C LYS A 47 -1.254 31.009 5.824 1.00 0.00 C ATOM 782 O LYS A 47 -1.739 32.132 5.965 1.00 0.00 O ATOM 783 CB LYS A 47 -1.843 29.149 4.246 1.00 0.00 C ATOM 784 CG LYS A 47 -2.911 29.257 3.171 1.00 0.00 C ATOM 785 CD LYS A 47 -3.502 27.897 2.834 1.00 0.00 C ATOM 786 CE LYS A 47 -4.552 28.002 1.740 1.00 0.00 C ATOM 787 NZ LYS A 47 -5.507 29.116 1.990 1.00 0.00 N ATOM 0 H LYS A 47 0.652 29.180 4.246 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.354 31.168 3.695 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -1.169 28.330 3.996 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.317 28.894 5.194 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.703 29.925 3.509 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -2.481 29.701 2.273 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -2.707 27.223 2.514 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -3.949 27.461 3.728 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.061 28.154 0.779 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.100 27.062 1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.333 29.012 1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.817 29.091 2.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.039 30.024 1.796 1.00 0.00 H new ATOM 801 N PRO A 48 -0.907 30.251 6.880 1.00 0.00 N ATOM 802 CA PRO A 48 -1.083 30.702 8.265 1.00 0.00 C ATOM 803 C PRO A 48 -0.121 31.828 8.634 1.00 0.00 C ATOM 804 O PRO A 48 1.073 31.598 8.829 1.00 0.00 O ATOM 805 CB PRO A 48 -0.779 29.450 9.090 1.00 0.00 C ATOM 806 CG PRO A 48 0.116 28.635 8.224 1.00 0.00 C ATOM 807 CD PRO A 48 -0.322 28.900 6.809 1.00 0.00 C ATOM 0 HA PRO A 48 -2.079 31.109 8.436 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -0.294 29.705 10.032 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -1.692 28.908 9.338 1.00 0.00 H new ATOM 0 HG2 PRO A 48 1.159 28.915 8.368 1.00 0.00 H new ATOM 0 HG3 PRO A 48 0.034 27.575 8.466 1.00 0.00 H new ATOM 0 HD2 PRO A 48 0.517 28.862 6.115 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -1.051 28.164 6.469 1.00 0.00 H new ATOM 815 N VAL A 49 -0.648 33.044 8.727 1.00 0.00 N ATOM 816 CA VAL A 49 0.163 34.204 9.073 1.00 0.00 C ATOM 817 C VAL A 49 -0.633 35.198 9.916 1.00 0.00 C ATOM 818 O VAL A 49 -0.492 36.411 9.762 1.00 0.00 O ATOM 819 CB VAL A 49 0.695 34.914 7.811 1.00 0.00 C ATOM 820 CG1 VAL A 49 -0.452 35.478 6.984 1.00 0.00 C ATOM 821 CG2 VAL A 49 1.680 36.010 8.187 1.00 0.00 C ATOM 0 H VAL A 49 -1.634 33.251 8.567 1.00 0.00 H new ATOM 0 HA VAL A 49 1.010 33.840 9.655 1.00 0.00 H new ATOM 0 HB VAL A 49 1.220 34.178 7.202 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -0.053 35.974 6.099 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.113 34.667 6.678 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -1.012 36.197 7.582 1.00 0.00 H new ATOM 0 HG21 VAL A 49 2.043 36.498 7.283 1.00 0.00 H new ATOM 0 HG22 VAL A 49 1.183 36.744 8.821 1.00 0.00 H new ATOM 0 HG23 VAL A 49 2.521 35.574 8.727 1.00 0.00 H new ATOM 831 N GLN A 50 -1.468 34.672 10.808 1.00 0.00 N ATOM 832 CA GLN A 50 -2.293 35.505 11.682 1.00 0.00 C ATOM 833 C GLN A 50 -2.947 36.648 10.908 1.00 0.00 C ATOM 834 O GLN A 50 -2.479 37.786 10.949 1.00 0.00 O ATOM 835 CB GLN A 50 -1.448 36.068 12.826 1.00 0.00 C ATOM 836 CG GLN A 50 -2.209 36.202 14.135 1.00 0.00 C ATOM 837 CD GLN A 50 -2.979 37.505 14.232 1.00 0.00 C ATOM 838 OE1 GLN A 50 -3.987 37.695 13.551 1.00 0.00 O ATOM 839 NE2 GLN A 50 -2.507 38.409 15.081 1.00 0.00 N ATOM 0 H GLN A 50 -1.592 33.669 10.946 1.00 0.00 H new ATOM 0 HA GLN A 50 -3.084 34.877 12.092 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.585 35.421 12.982 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -1.065 37.046 12.536 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -2.902 35.367 14.235 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -1.508 36.136 14.967 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.668 38.208 15.625 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.983 39.304 15.189 1.00 0.00 H new ATOM 848 N THR A 51 -4.027 36.334 10.200 1.00 0.00 N ATOM 849 CA THR A 51 -4.741 37.328 9.414 1.00 0.00 C ATOM 850 C THR A 51 -6.175 36.873 9.150 1.00 0.00 C ATOM 851 O THR A 51 -7.117 37.367 9.770 1.00 0.00 O ATOM 852 CB THR A 51 -4.006 37.573 8.094 1.00 0.00 C ATOM 853 OG1 THR A 51 -2.855 38.373 8.302 1.00 0.00 O ATOM 854 CG2 THR A 51 -4.855 38.258 7.047 1.00 0.00 C ATOM 0 H THR A 51 -4.426 35.396 10.156 1.00 0.00 H new ATOM 0 HA THR A 51 -4.778 38.261 9.976 1.00 0.00 H new ATOM 0 HB THR A 51 -3.741 36.581 7.728 1.00 0.00 H new ATOM 0 HG1 THR A 51 -2.610 38.353 9.251 1.00 0.00 H new ATOM 0 HG21 THR A 51 -4.269 38.399 6.139 1.00 0.00 H new ATOM 0 HG22 THR A 51 -5.726 37.642 6.825 1.00 0.00 H new ATOM 0 HG23 THR A 51 -5.183 39.228 7.422 1.00 0.00 H new ATOM 862 N SER A 52 -6.331 35.930 8.227 1.00 0.00 N ATOM 863 CA SER A 52 -7.648 35.409 7.881 1.00 0.00 C ATOM 864 C SER A 52 -7.558 33.953 7.438 1.00 0.00 C ATOM 865 O SER A 52 -6.426 33.430 7.352 1.00 0.00 O ATOM 866 CB SER A 52 -8.279 36.254 6.773 1.00 0.00 C ATOM 867 OG SER A 52 -9.608 35.840 6.509 1.00 0.00 O ATOM 868 OXT SER A 52 -8.619 33.346 7.181 1.00 0.00 O ATOM 0 H SER A 52 -5.561 35.511 7.705 1.00 0.00 H new ATOM 0 HA SER A 52 -8.277 35.461 8.770 1.00 0.00 H new ATOM 0 HB2 SER A 52 -8.273 37.304 7.065 1.00 0.00 H new ATOM 0 HB3 SER A 52 -7.682 36.172 5.865 1.00 0.00 H new ATOM 0 HG SER A 52 -9.688 34.876 6.668 1.00 0.00 H new TER 874 SER A 52