USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 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 GLY N :NH3+ -155:sc= -0.135 (180deg=-0.918) USER MOD Single : A 5 GLN : amide:sc= -0.245 X(o=-0.24,f=-0.26) USER MOD Single : A 8 THR OG1 : rot -67:sc= 0.322 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -1.79! C(o=-1.8!,f=-3.4!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -3.98! C(o=-4!,f=-7!) USER MOD Single : B 5 HIS : no HE2:sc= -8.61! C(o=-8.6!,f=-7.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -1.39 K(o=-1.4,f=-1.9) USER MOD Single : B 16 TYR OH : rot 0:sc= -0.0875 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.143 8.375 5.750 1.00 0.00 N ATOM 2 CA GLY A 1 1.794 8.088 4.440 1.00 0.00 C ATOM 3 C GLY A 1 0.725 7.732 3.406 1.00 0.00 C ATOM 4 O GLY A 1 -0.393 8.205 3.466 1.00 0.00 O ATOM 0 H1 GLY A 1 1.755 9.001 6.312 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.227 8.841 5.588 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.992 7.484 6.265 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.363 8.956 4.107 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.501 7.265 4.546 1.00 0.00 H new ATOM 10 N ILE A 2 1.058 6.901 2.456 1.00 0.00 N ATOM 11 CA ILE A 2 0.060 6.516 1.419 1.00 0.00 C ATOM 12 C ILE A 2 -0.973 5.574 2.034 1.00 0.00 C ATOM 13 O ILE A 2 -2.161 5.718 1.826 1.00 0.00 O ATOM 14 CB ILE A 2 0.776 5.817 0.259 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.163 5.733 -0.948 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.186 4.405 0.683 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.434 4.792 -1.997 1.00 0.00 C ATOM 0 H ILE A 2 1.978 6.472 2.354 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.444 7.407 1.045 1.00 0.00 H new ATOM 0 HB ILE A 2 1.665 6.387 -0.010 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -1.142 5.371 -0.635 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.311 6.724 -1.376 1.00 0.00 H new ATOM 0 HG21 ILE A 2 1.695 3.910 -0.144 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.857 4.463 1.540 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.298 3.835 0.956 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.235 4.733 -2.856 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.403 5.173 -2.318 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.559 3.799 -1.566 1.00 0.00 H new ATOM 29 N VAL A 3 -0.532 4.616 2.795 1.00 0.00 N ATOM 30 CA VAL A 3 -1.476 3.674 3.429 1.00 0.00 C ATOM 31 C VAL A 3 -2.301 4.418 4.475 1.00 0.00 C ATOM 32 O VAL A 3 -3.497 4.237 4.581 1.00 0.00 O ATOM 33 CB VAL A 3 -0.676 2.558 4.092 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.316 3.157 5.092 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.629 1.631 4.823 1.00 0.00 C ATOM 0 H VAL A 3 0.452 4.448 3.004 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.148 3.249 2.684 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.128 2.002 3.332 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.886 2.356 5.564 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.998 3.829 4.570 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.228 3.713 5.855 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.064 0.830 5.300 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.173 2.193 5.582 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.336 1.203 4.113 1.00 0.00 H new ATOM 45 N GLU A 4 -1.671 5.259 5.245 1.00 0.00 N ATOM 46 CA GLU A 4 -2.416 6.022 6.283 1.00 0.00 C ATOM 47 C GLU A 4 -3.362 7.009 5.601 1.00 0.00 C ATOM 48 O GLU A 4 -4.491 7.189 6.012 1.00 0.00 O ATOM 49 CB GLU A 4 -1.427 6.788 7.164 1.00 0.00 C ATOM 50 CG GLU A 4 -2.025 6.977 8.559 1.00 0.00 C ATOM 51 CD GLU A 4 -2.458 8.434 8.736 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.567 9.125 7.737 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.673 8.834 9.869 1.00 0.00 O ATOM 0 H GLU A 4 -0.670 5.451 5.200 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.990 5.332 6.901 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.486 6.242 7.231 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.202 7.757 6.719 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.880 6.314 8.693 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.292 6.709 9.320 1.00 0.00 H new ATOM 60 N GLN A 5 -2.911 7.647 4.557 1.00 0.00 N ATOM 61 CA GLN A 5 -3.785 8.619 3.844 1.00 0.00 C ATOM 62 C GLN A 5 -4.714 7.860 2.895 1.00 0.00 C ATOM 63 O GLN A 5 -5.803 8.303 2.590 1.00 0.00 O ATOM 64 CB GLN A 5 -2.918 9.594 3.044 1.00 0.00 C ATOM 65 CG GLN A 5 -3.704 10.880 2.784 1.00 0.00 C ATOM 66 CD GLN A 5 -3.853 11.661 4.092 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.873 12.026 4.709 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.047 11.933 4.542 1.00 0.00 N ATOM 0 H GLN A 5 -1.975 7.537 4.167 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.380 9.177 4.567 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.004 9.819 3.593 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.619 9.140 2.099 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.189 11.489 2.041 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.686 10.642 2.376 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.870 11.626 4.023 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.158 12.453 5.413 1.00 0.00 H new ATOM 77 N CYS A 6 -4.288 6.720 2.422 1.00 0.00 N ATOM 78 CA CYS A 6 -5.143 5.935 1.489 1.00 0.00 C ATOM 79 C CYS A 6 -5.729 4.719 2.214 1.00 0.00 C ATOM 80 O CYS A 6 -6.226 3.800 1.595 1.00 0.00 O ATOM 81 CB CYS A 6 -4.298 5.461 0.305 1.00 0.00 C ATOM 82 SG CYS A 6 -5.291 5.522 -1.207 1.00 0.00 S ATOM 0 H CYS A 6 -3.385 6.299 2.642 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.957 6.566 1.132 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.415 6.092 0.199 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.945 4.445 0.480 1.00 0.00 H new ATOM 87 N CYS A 7 -5.673 4.701 3.520 1.00 0.00 N ATOM 88 CA CYS A 7 -6.231 3.538 4.272 1.00 0.00 C ATOM 89 C CYS A 7 -7.733 3.406 3.977 1.00 0.00 C ATOM 90 O CYS A 7 -8.160 3.512 2.845 1.00 0.00 O ATOM 91 CB CYS A 7 -6.012 3.739 5.775 1.00 0.00 C ATOM 92 SG CYS A 7 -5.954 2.124 6.602 1.00 0.00 S ATOM 0 H CYS A 7 -5.267 5.438 4.097 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.722 2.627 3.957 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.082 4.281 5.948 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.817 4.344 6.192 1.00 0.00 H new ATOM 97 N THR A 8 -8.541 3.164 4.980 1.00 0.00 N ATOM 98 CA THR A 8 -10.004 3.016 4.736 1.00 0.00 C ATOM 99 C THR A 8 -10.245 1.743 3.922 1.00 0.00 C ATOM 100 O THR A 8 -9.445 0.829 3.935 1.00 0.00 O ATOM 101 CB THR A 8 -10.527 4.229 3.959 1.00 0.00 C ATOM 102 OG1 THR A 8 -10.424 3.978 2.565 1.00 0.00 O ATOM 103 CG2 THR A 8 -9.703 5.467 4.320 1.00 0.00 C ATOM 0 H THR A 8 -8.250 3.063 5.952 1.00 0.00 H new ATOM 0 HA THR A 8 -10.529 2.952 5.689 1.00 0.00 H new ATOM 0 HB THR A 8 -11.571 4.404 4.221 1.00 0.00 H new ATOM 0 HG1 THR A 8 -9.479 3.923 2.311 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.077 6.328 3.766 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.786 5.660 5.390 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.658 5.296 4.062 1.00 0.00 H new ATOM 111 N SER A 9 -11.336 1.675 3.210 1.00 0.00 N ATOM 112 CA SER A 9 -11.614 0.459 2.395 1.00 0.00 C ATOM 113 C SER A 9 -10.507 0.304 1.341 1.00 0.00 C ATOM 114 O SER A 9 -9.336 0.375 1.655 1.00 0.00 O ATOM 115 CB SER A 9 -12.976 0.609 1.715 1.00 0.00 C ATOM 116 OG SER A 9 -13.972 0.837 2.704 1.00 0.00 O ATOM 0 H SER A 9 -12.045 2.406 3.157 1.00 0.00 H new ATOM 0 HA SER A 9 -11.632 -0.426 3.030 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.953 1.438 1.008 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.212 -0.290 1.145 1.00 0.00 H new ATOM 0 HG SER A 9 -14.846 0.935 2.272 1.00 0.00 H new ATOM 122 N ILE A 10 -10.856 0.107 0.096 1.00 0.00 N ATOM 123 CA ILE A 10 -9.804 -0.035 -0.952 1.00 0.00 C ATOM 124 C ILE A 10 -9.793 1.240 -1.797 1.00 0.00 C ATOM 125 O ILE A 10 -10.738 1.542 -2.497 1.00 0.00 O ATOM 126 CB ILE A 10 -10.101 -1.274 -1.831 1.00 0.00 C ATOM 127 CG1 ILE A 10 -9.733 -1.012 -3.303 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.590 -1.621 -1.753 1.00 0.00 C ATOM 129 CD1 ILE A 10 -8.228 -0.756 -3.434 1.00 0.00 C ATOM 0 H ILE A 10 -11.817 0.039 -0.238 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.826 -0.176 -0.493 1.00 0.00 H new ATOM 0 HB ILE A 10 -9.498 -2.101 -1.456 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.018 -1.868 -3.915 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -10.290 -0.153 -3.677 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -11.793 -2.494 -2.374 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -11.859 -1.840 -0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -12.180 -0.777 -2.110 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.980 -0.572 -4.479 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.954 0.114 -2.837 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -7.678 -1.628 -3.079 1.00 0.00 H new ATOM 141 N CYS A 11 -8.727 1.988 -1.739 1.00 0.00 N ATOM 142 CA CYS A 11 -8.661 3.236 -2.542 1.00 0.00 C ATOM 143 C CYS A 11 -7.803 2.987 -3.779 1.00 0.00 C ATOM 144 O CYS A 11 -6.644 2.642 -3.673 1.00 0.00 O ATOM 145 CB CYS A 11 -8.036 4.351 -1.702 1.00 0.00 C ATOM 146 SG CYS A 11 -6.395 3.832 -1.141 1.00 0.00 S ATOM 0 H CYS A 11 -7.903 1.789 -1.172 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.665 3.533 -2.844 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -7.959 5.265 -2.290 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.671 4.576 -0.845 1.00 0.00 H new ATOM 151 N SER A 12 -8.378 3.176 -4.941 1.00 0.00 N ATOM 152 CA SER A 12 -7.651 2.974 -6.226 1.00 0.00 C ATOM 153 C SER A 12 -6.435 2.064 -6.048 1.00 0.00 C ATOM 154 O SER A 12 -5.312 2.524 -6.031 1.00 0.00 O ATOM 155 CB SER A 12 -7.190 4.330 -6.759 1.00 0.00 C ATOM 156 OG SER A 12 -8.266 4.952 -7.449 1.00 0.00 O ATOM 0 H SER A 12 -9.348 3.470 -5.051 1.00 0.00 H new ATOM 0 HA SER A 12 -8.332 2.496 -6.930 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.856 4.963 -5.937 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.339 4.201 -7.428 1.00 0.00 H new ATOM 0 HG SER A 12 -7.975 5.823 -7.791 1.00 0.00 H new ATOM 162 N LEU A 13 -6.630 0.775 -5.944 1.00 0.00 N ATOM 163 CA LEU A 13 -5.448 -0.115 -5.811 1.00 0.00 C ATOM 164 C LEU A 13 -4.549 0.216 -6.983 1.00 0.00 C ATOM 165 O LEU A 13 -3.340 0.192 -6.888 1.00 0.00 O ATOM 166 CB LEU A 13 -5.876 -1.587 -5.865 1.00 0.00 C ATOM 167 CG LEU A 13 -6.364 -1.942 -7.274 1.00 0.00 C ATOM 168 CD1 LEU A 13 -6.421 -3.463 -7.425 1.00 0.00 C ATOM 169 CD2 LEU A 13 -7.762 -1.360 -7.492 1.00 0.00 C ATOM 0 H LEU A 13 -7.538 0.311 -5.946 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.939 0.035 -4.859 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -5.038 -2.228 -5.590 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.669 -1.770 -5.140 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.677 -1.526 -8.011 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -6.768 -3.716 -8.427 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.427 -3.882 -7.269 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -7.109 -3.876 -6.687 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.109 -1.612 -8.494 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.448 -1.776 -6.755 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.726 -0.276 -7.383 1.00 0.00 H new ATOM 181 N TYR A 14 -5.150 0.587 -8.077 1.00 0.00 N ATOM 182 CA TYR A 14 -4.352 0.988 -9.259 1.00 0.00 C ATOM 183 C TYR A 14 -3.497 2.174 -8.837 1.00 0.00 C ATOM 184 O TYR A 14 -2.348 2.295 -9.214 1.00 0.00 O ATOM 185 CB TYR A 14 -5.286 1.391 -10.403 1.00 0.00 C ATOM 186 CG TYR A 14 -6.289 0.287 -10.640 1.00 0.00 C ATOM 187 CD1 TYR A 14 -5.933 -1.045 -10.396 1.00 0.00 C ATOM 188 CD2 TYR A 14 -7.574 0.595 -11.101 1.00 0.00 C ATOM 189 CE1 TYR A 14 -6.862 -2.069 -10.614 1.00 0.00 C ATOM 190 CE2 TYR A 14 -8.503 -0.430 -11.319 1.00 0.00 C ATOM 191 CZ TYR A 14 -8.147 -1.762 -11.075 1.00 0.00 C ATOM 192 OH TYR A 14 -9.063 -2.771 -11.289 1.00 0.00 O ATOM 0 H TYR A 14 -6.162 0.629 -8.201 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.727 0.166 -9.608 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.801 2.320 -10.157 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.710 1.576 -11.310 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.942 -1.282 -10.040 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.849 1.622 -11.289 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.587 -3.096 -10.426 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.495 -0.193 -11.676 1.00 0.00 H new ATOM 0 HH TYR A 14 -9.906 -2.386 -11.607 1.00 0.00 H new ATOM 202 N GLN A 15 -4.039 3.033 -8.012 1.00 0.00 N ATOM 203 CA GLN A 15 -3.240 4.183 -7.522 1.00 0.00 C ATOM 204 C GLN A 15 -2.164 3.621 -6.597 1.00 0.00 C ATOM 205 O GLN A 15 -1.039 4.080 -6.573 1.00 0.00 O ATOM 206 CB GLN A 15 -4.136 5.150 -6.745 1.00 0.00 C ATOM 207 CG GLN A 15 -4.742 6.173 -7.709 1.00 0.00 C ATOM 208 CD GLN A 15 -4.753 7.552 -7.048 1.00 0.00 C ATOM 209 OE1 GLN A 15 -5.598 7.836 -6.223 1.00 0.00 O ATOM 210 NE2 GLN A 15 -3.842 8.427 -7.377 1.00 0.00 N ATOM 0 H GLN A 15 -4.996 2.984 -7.661 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.794 4.727 -8.355 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -4.928 4.600 -6.237 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -3.557 5.659 -5.975 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.164 6.205 -8.633 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -5.756 5.879 -7.978 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.132 8.188 -8.070 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.840 9.349 -6.941 1.00 0.00 H new ATOM 219 N LEU A 16 -2.505 2.600 -5.852 1.00 0.00 N ATOM 220 CA LEU A 16 -1.511 1.968 -4.946 1.00 0.00 C ATOM 221 C LEU A 16 -0.484 1.236 -5.807 1.00 0.00 C ATOM 222 O LEU A 16 0.708 1.404 -5.648 1.00 0.00 O ATOM 223 CB LEU A 16 -2.215 0.971 -4.022 1.00 0.00 C ATOM 224 CG LEU A 16 -3.250 1.705 -3.168 1.00 0.00 C ATOM 225 CD1 LEU A 16 -3.911 0.718 -2.204 1.00 0.00 C ATOM 226 CD2 LEU A 16 -2.557 2.811 -2.367 1.00 0.00 C ATOM 0 H LEU A 16 -3.434 2.179 -5.835 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.021 2.725 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.701 0.194 -4.612 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.485 0.476 -3.381 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.009 2.144 -3.816 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.648 1.242 -1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.404 -0.071 -2.772 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -3.152 0.279 -1.556 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -3.293 3.335 -1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.798 2.371 -1.720 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.085 3.516 -3.052 1.00 0.00 H new ATOM 238 N GLU A 17 -0.941 0.438 -6.739 1.00 0.00 N ATOM 239 CA GLU A 17 0.017 -0.281 -7.625 1.00 0.00 C ATOM 240 C GLU A 17 0.811 0.761 -8.410 1.00 0.00 C ATOM 241 O GLU A 17 1.995 0.616 -8.641 1.00 0.00 O ATOM 242 CB GLU A 17 -0.733 -1.183 -8.616 1.00 0.00 C ATOM 243 CG GLU A 17 -2.017 -1.719 -7.982 1.00 0.00 C ATOM 244 CD GLU A 17 -2.192 -3.194 -8.352 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.466 -3.658 -9.216 1.00 0.00 O ATOM 246 OE2 GLU A 17 -3.048 -3.834 -7.764 1.00 0.00 O ATOM 0 H GLU A 17 -1.928 0.256 -6.922 1.00 0.00 H new ATOM 0 HA GLU A 17 0.675 -0.902 -7.017 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.973 -0.622 -9.519 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -0.094 -2.013 -8.917 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.974 -1.607 -6.899 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.874 -1.142 -8.328 1.00 0.00 H new ATOM 253 N ASN A 18 0.159 1.816 -8.816 1.00 0.00 N ATOM 254 CA ASN A 18 0.857 2.884 -9.584 1.00 0.00 C ATOM 255 C ASN A 18 1.719 3.716 -8.632 1.00 0.00 C ATOM 256 O ASN A 18 2.640 4.392 -9.046 1.00 0.00 O ATOM 257 CB ASN A 18 -0.177 3.788 -10.256 1.00 0.00 C ATOM 258 CG ASN A 18 -0.903 3.008 -11.354 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.409 2.005 -11.829 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.063 3.428 -11.779 1.00 0.00 N ATOM 0 H ASN A 18 -0.833 1.984 -8.647 1.00 0.00 H new ATOM 0 HA ASN A 18 1.491 2.429 -10.345 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.893 4.150 -9.518 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.312 4.664 -10.681 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.555 2.914 -12.510 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.478 4.270 -11.380 1.00 0.00 H new ATOM 267 N TYR A 19 1.433 3.672 -7.357 1.00 0.00 N ATOM 268 CA TYR A 19 2.243 4.460 -6.390 1.00 0.00 C ATOM 269 C TYR A 19 3.716 4.182 -6.662 1.00 0.00 C ATOM 270 O TYR A 19 4.495 5.081 -6.907 1.00 0.00 O ATOM 271 CB TYR A 19 1.895 4.032 -4.961 1.00 0.00 C ATOM 272 CG TYR A 19 2.715 4.832 -3.978 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.533 6.216 -3.880 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.657 4.191 -3.164 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.290 6.960 -2.968 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.415 4.935 -2.252 1.00 0.00 C ATOM 277 CZ TYR A 19 4.232 6.319 -2.154 1.00 0.00 C ATOM 278 OH TYR A 19 4.980 7.053 -1.255 1.00 0.00 O ATOM 0 H TYR A 19 0.675 3.125 -6.947 1.00 0.00 H new ATOM 0 HA TYR A 19 2.034 5.524 -6.502 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.832 4.186 -4.773 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.091 2.968 -4.832 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.808 6.711 -4.509 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.799 3.123 -3.240 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.148 8.028 -2.892 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.141 4.441 -1.624 1.00 0.00 H new ATOM 0 HH TYR A 19 5.585 6.455 -0.768 1.00 0.00 H new ATOM 288 N CYS A 20 4.086 2.933 -6.637 1.00 0.00 N ATOM 289 CA CYS A 20 5.504 2.554 -6.906 1.00 0.00 C ATOM 290 C CYS A 20 6.452 3.580 -6.282 1.00 0.00 C ATOM 291 O CYS A 20 6.081 4.326 -5.397 1.00 0.00 O ATOM 292 CB CYS A 20 5.724 2.487 -8.417 1.00 0.00 C ATOM 293 SG CYS A 20 4.628 1.226 -9.115 1.00 0.00 S ATOM 0 H CYS A 20 3.462 2.150 -6.440 1.00 0.00 H new ATOM 0 HA CYS A 20 5.711 1.580 -6.463 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.520 3.457 -8.871 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.764 2.245 -8.636 1.00 0.00 H new ATOM 298 N ASN A 21 7.675 3.621 -6.729 1.00 0.00 N ATOM 299 CA ASN A 21 8.645 4.597 -6.157 1.00 0.00 C ATOM 300 C ASN A 21 10.030 4.356 -6.762 1.00 0.00 C ATOM 301 O ASN A 21 10.691 3.428 -6.327 1.00 0.00 O ATOM 302 CB ASN A 21 8.714 4.416 -4.639 1.00 0.00 C ATOM 303 CG ASN A 21 9.830 5.293 -4.070 1.00 0.00 C ATOM 304 OD1 ASN A 21 10.519 5.973 -4.805 1.00 0.00 O ATOM 305 ND2 ASN A 21 10.040 5.307 -2.782 1.00 0.00 N ATOM 306 OXT ASN A 21 10.405 5.105 -7.648 1.00 0.00 O ATOM 0 H ASN A 21 8.046 3.021 -7.466 1.00 0.00 H new ATOM 0 HA ASN A 21 8.319 5.611 -6.389 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.760 4.685 -4.186 1.00 0.00 H new ATOM 0 HB3 ASN A 21 8.899 3.370 -4.395 1.00 0.00 H new ATOM 0 HD21 ASN A 21 10.782 5.888 -2.393 1.00 0.00 H new ATOM 0 HD22 ASN A 21 9.462 4.737 -2.165 1.00 0.00 H new ATOM 383 N HIS B 5 -8.930 -5.714 1.263 1.00 0.00 N ATOM 384 CA HIS B 5 -7.737 -6.123 2.069 1.00 0.00 C ATOM 385 C HIS B 5 -8.063 -6.038 3.563 1.00 0.00 C ATOM 386 O HIS B 5 -8.564 -6.976 4.150 1.00 0.00 O ATOM 387 CB HIS B 5 -6.537 -5.211 1.763 1.00 0.00 C ATOM 388 CG HIS B 5 -6.997 -3.923 1.130 1.00 0.00 C ATOM 389 ND1 HIS B 5 -8.191 -3.311 1.479 1.00 0.00 N ATOM 390 CD2 HIS B 5 -6.436 -3.128 0.162 1.00 0.00 C ATOM 391 CE1 HIS B 5 -8.308 -2.198 0.731 1.00 0.00 C ATOM 392 NE2 HIS B 5 -7.266 -2.039 -0.088 1.00 0.00 N ATOM 0 HA HIS B 5 -7.481 -7.149 1.804 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -5.993 -4.996 2.683 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -5.845 -5.724 1.095 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -8.859 -3.643 2.175 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -5.494 -3.318 -0.331 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -9.144 -1.516 0.787 1.00 0.00 H new ATOM 400 N LEU B 6 -7.779 -4.924 4.184 1.00 0.00 N ATOM 401 CA LEU B 6 -8.070 -4.790 5.642 1.00 0.00 C ATOM 402 C LEU B 6 -7.543 -3.448 6.160 1.00 0.00 C ATOM 403 O LEU B 6 -8.045 -2.909 7.127 1.00 0.00 O ATOM 404 CB LEU B 6 -7.385 -5.928 6.404 1.00 0.00 C ATOM 405 CG LEU B 6 -8.280 -6.381 7.558 1.00 0.00 C ATOM 406 CD1 LEU B 6 -8.612 -7.865 7.394 1.00 0.00 C ATOM 407 CD2 LEU B 6 -7.545 -6.168 8.884 1.00 0.00 C ATOM 0 H LEU B 6 -7.360 -4.103 3.747 1.00 0.00 H new ATOM 0 HA LEU B 6 -9.148 -4.837 5.796 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -7.189 -6.764 5.732 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -6.421 -5.594 6.787 1.00 0.00 H new ATOM 0 HG LEU B 6 -9.202 -5.800 7.553 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -9.250 -8.188 8.217 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -9.133 -8.019 6.449 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -7.690 -8.447 7.400 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -8.181 -6.490 9.708 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -6.624 -6.751 8.887 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -7.306 -5.111 9.002 1.00 0.00 H new ATOM 419 N CYS B 7 -6.537 -2.905 5.530 1.00 0.00 N ATOM 420 CA CYS B 7 -5.980 -1.605 5.984 1.00 0.00 C ATOM 421 C CYS B 7 -5.133 -1.818 7.240 1.00 0.00 C ATOM 422 O CYS B 7 -3.986 -1.421 7.299 1.00 0.00 O ATOM 423 CB CYS B 7 -7.132 -0.659 6.288 1.00 0.00 C ATOM 424 SG CYS B 7 -6.923 0.871 5.344 1.00 0.00 S ATOM 0 H CYS B 7 -6.076 -3.311 4.716 1.00 0.00 H new ATOM 0 HA CYS B 7 -5.349 -1.177 5.205 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -8.081 -1.130 6.031 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -7.164 -0.439 7.355 1.00 0.00 H new ATOM 429 N GLY B 8 -5.682 -2.444 8.245 1.00 0.00 N ATOM 430 CA GLY B 8 -4.898 -2.682 9.489 1.00 0.00 C ATOM 431 C GLY B 8 -3.508 -3.204 9.119 1.00 0.00 C ATOM 432 O GLY B 8 -2.558 -3.046 9.859 1.00 0.00 O ATOM 0 H GLY B 8 -6.638 -2.800 8.258 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.812 -1.758 10.060 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -5.412 -3.403 10.124 1.00 0.00 H new ATOM 436 N SER B 9 -3.383 -3.825 7.977 1.00 0.00 N ATOM 437 CA SER B 9 -2.055 -4.356 7.558 1.00 0.00 C ATOM 438 C SER B 9 -2.147 -4.886 6.125 1.00 0.00 C ATOM 439 O SER B 9 -1.211 -4.789 5.356 1.00 0.00 O ATOM 440 CB SER B 9 -1.642 -5.491 8.496 1.00 0.00 C ATOM 441 OG SER B 9 -0.389 -5.178 9.088 1.00 0.00 O ATOM 0 H SER B 9 -4.143 -3.987 7.317 1.00 0.00 H new ATOM 0 HA SER B 9 -1.313 -3.559 7.603 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.397 -5.632 9.269 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.572 -6.428 7.943 1.00 0.00 H new ATOM 0 HG SER B 9 -0.122 -5.903 9.691 1.00 0.00 H new ATOM 447 N HIS B 10 -3.267 -5.448 5.761 1.00 0.00 N ATOM 448 CA HIS B 10 -3.419 -5.986 4.381 1.00 0.00 C ATOM 449 C HIS B 10 -3.200 -4.866 3.364 1.00 0.00 C ATOM 450 O HIS B 10 -2.503 -5.034 2.382 1.00 0.00 O ATOM 451 CB HIS B 10 -4.827 -6.560 4.208 1.00 0.00 C ATOM 452 CG HIS B 10 -4.945 -7.844 4.982 1.00 0.00 C ATOM 453 ND1 HIS B 10 -4.079 -8.169 6.013 1.00 0.00 N ATOM 454 CD2 HIS B 10 -5.824 -8.895 4.886 1.00 0.00 C ATOM 455 CE1 HIS B 10 -4.451 -9.369 6.493 1.00 0.00 C ATOM 456 NE2 HIS B 10 -5.510 -9.857 5.842 1.00 0.00 N ATOM 0 H HIS B 10 -4.084 -5.558 6.361 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.681 -6.772 4.219 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -5.569 -5.843 4.558 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -5.031 -6.740 3.152 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -6.635 -8.965 4.177 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -3.954 -9.876 7.306 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -5.986 -10.743 6.009 1.00 0.00 H new ATOM 464 N LEU B 11 -3.788 -3.723 3.586 1.00 0.00 N ATOM 465 CA LEU B 11 -3.609 -2.598 2.626 1.00 0.00 C ATOM 466 C LEU B 11 -2.130 -2.222 2.558 1.00 0.00 C ATOM 467 O LEU B 11 -1.580 -2.025 1.493 1.00 0.00 O ATOM 468 CB LEU B 11 -4.423 -1.389 3.088 1.00 0.00 C ATOM 469 CG LEU B 11 -4.445 -0.336 1.979 1.00 0.00 C ATOM 470 CD1 LEU B 11 -5.833 0.302 1.906 1.00 0.00 C ATOM 471 CD2 LEU B 11 -3.404 0.744 2.282 1.00 0.00 C ATOM 0 H LEU B 11 -4.383 -3.520 4.389 1.00 0.00 H new ATOM 0 HA LEU B 11 -3.954 -2.906 1.639 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -5.440 -1.694 3.335 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.988 -0.969 3.995 1.00 0.00 H new ATOM 0 HG LEU B 11 -4.213 -0.809 1.025 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -5.847 1.052 1.115 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -6.576 -0.466 1.691 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -6.066 0.775 2.860 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -3.419 1.495 1.492 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.637 1.216 3.236 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.414 0.291 2.333 1.00 0.00 H new ATOM 483 N VAL B 12 -1.476 -2.121 3.684 1.00 0.00 N ATOM 484 CA VAL B 12 -0.033 -1.759 3.663 1.00 0.00 C ATOM 485 C VAL B 12 0.743 -2.866 2.960 1.00 0.00 C ATOM 486 O VAL B 12 1.513 -2.617 2.053 1.00 0.00 O ATOM 487 CB VAL B 12 0.483 -1.594 5.094 1.00 0.00 C ATOM 488 CG1 VAL B 12 1.711 -0.682 5.092 1.00 0.00 C ATOM 489 CG2 VAL B 12 -0.612 -0.970 5.962 1.00 0.00 C ATOM 0 H VAL B 12 -1.876 -2.273 4.610 1.00 0.00 H new ATOM 0 HA VAL B 12 0.102 -0.818 3.130 1.00 0.00 H new ATOM 0 HB VAL B 12 0.755 -2.570 5.496 1.00 0.00 H new ATOM 0 HG11 VAL B 12 2.079 -0.564 6.111 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.492 -1.125 4.473 1.00 0.00 H new ATOM 0 HG13 VAL B 12 1.439 0.294 4.690 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.245 -0.852 6.982 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.884 0.006 5.559 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.488 -1.618 5.964 1.00 0.00 H new ATOM 499 N GLU B 13 0.530 -4.089 3.348 1.00 0.00 N ATOM 500 CA GLU B 13 1.240 -5.202 2.673 1.00 0.00 C ATOM 501 C GLU B 13 0.902 -5.133 1.186 1.00 0.00 C ATOM 502 O GLU B 13 1.682 -5.515 0.337 1.00 0.00 O ATOM 503 CB GLU B 13 0.771 -6.541 3.248 1.00 0.00 C ATOM 504 CG GLU B 13 1.351 -7.686 2.416 1.00 0.00 C ATOM 505 CD GLU B 13 1.146 -9.010 3.155 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.956 -9.317 4.014 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.183 -9.693 2.850 1.00 0.00 O ATOM 0 H GLU B 13 -0.102 -4.364 4.100 1.00 0.00 H new ATOM 0 HA GLU B 13 2.316 -5.118 2.826 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.090 -6.634 4.286 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.318 -6.589 3.243 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.866 -7.723 1.441 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.413 -7.518 2.237 1.00 0.00 H new ATOM 514 N ALA B 14 -0.266 -4.639 0.872 1.00 0.00 N ATOM 515 CA ALA B 14 -0.675 -4.531 -0.552 1.00 0.00 C ATOM 516 C ALA B 14 0.167 -3.460 -1.243 1.00 0.00 C ATOM 517 O ALA B 14 0.685 -3.662 -2.323 1.00 0.00 O ATOM 518 CB ALA B 14 -2.154 -4.149 -0.633 1.00 0.00 C ATOM 0 H ALA B 14 -0.955 -4.305 1.546 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.522 -5.490 -1.047 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.453 -4.070 -1.678 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.755 -4.914 -0.141 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.310 -3.191 -0.138 1.00 0.00 H new ATOM 524 N LEU B 15 0.310 -2.323 -0.624 1.00 0.00 N ATOM 525 CA LEU B 15 1.120 -1.236 -1.239 1.00 0.00 C ATOM 526 C LEU B 15 2.574 -1.686 -1.331 1.00 0.00 C ATOM 527 O LEU B 15 3.270 -1.386 -2.281 1.00 0.00 O ATOM 528 CB LEU B 15 1.029 0.026 -0.375 1.00 0.00 C ATOM 529 CG LEU B 15 1.690 1.202 -1.100 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.212 1.040 -1.067 1.00 0.00 C ATOM 531 CD2 LEU B 15 1.214 1.240 -2.555 1.00 0.00 C ATOM 0 H LEU B 15 -0.100 -2.099 0.283 1.00 0.00 H new ATOM 0 HA LEU B 15 0.739 -1.017 -2.236 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.015 0.258 -0.163 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.519 -0.143 0.584 1.00 0.00 H new ATOM 0 HG LEU B 15 1.414 2.131 -0.602 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.678 1.879 -1.584 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.553 1.017 -0.032 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.490 0.109 -1.562 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.685 2.077 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.487 0.309 -3.051 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.131 1.361 -2.580 1.00 0.00 H new ATOM 543 N TYR B 16 3.040 -2.408 -0.352 1.00 0.00 N ATOM 544 CA TYR B 16 4.450 -2.876 -0.390 1.00 0.00 C ATOM 545 C TYR B 16 4.610 -3.909 -1.500 1.00 0.00 C ATOM 546 O TYR B 16 5.479 -3.805 -2.343 1.00 0.00 O ATOM 547 CB TYR B 16 4.810 -3.515 0.953 1.00 0.00 C ATOM 548 CG TYR B 16 5.821 -2.651 1.668 1.00 0.00 C ATOM 549 CD1 TYR B 16 5.426 -1.432 2.232 1.00 0.00 C ATOM 550 CD2 TYR B 16 7.154 -3.068 1.765 1.00 0.00 C ATOM 551 CE1 TYR B 16 6.364 -0.631 2.894 1.00 0.00 C ATOM 552 CE2 TYR B 16 8.092 -2.267 2.427 1.00 0.00 C ATOM 553 CZ TYR B 16 7.697 -1.048 2.992 1.00 0.00 C ATOM 554 OH TYR B 16 8.622 -0.258 3.644 1.00 0.00 O ATOM 0 H TYR B 16 2.507 -2.693 0.470 1.00 0.00 H new ATOM 0 HA TYR B 16 5.110 -2.030 -0.580 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.915 -3.628 1.565 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.217 -4.514 0.795 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.398 -1.110 2.156 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.459 -4.008 1.329 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.059 0.309 3.329 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.120 -2.589 2.502 1.00 0.00 H new ATOM 0 HH TYR B 16 8.183 0.553 3.976 1.00 0.00 H new ATOM 564 N LEU B 17 3.779 -4.907 -1.504 1.00 0.00 N ATOM 565 CA LEU B 17 3.876 -5.955 -2.554 1.00 0.00 C ATOM 566 C LEU B 17 3.441 -5.404 -3.912 1.00 0.00 C ATOM 567 O LEU B 17 4.080 -5.638 -4.919 1.00 0.00 O ATOM 568 CB LEU B 17 2.989 -7.143 -2.175 1.00 0.00 C ATOM 569 CG LEU B 17 3.539 -8.417 -2.819 1.00 0.00 C ATOM 570 CD1 LEU B 17 4.612 -9.025 -1.915 1.00 0.00 C ATOM 571 CD2 LEU B 17 2.401 -9.423 -3.007 1.00 0.00 C ATOM 0 H LEU B 17 3.032 -5.044 -0.823 1.00 0.00 H new ATOM 0 HA LEU B 17 4.914 -6.278 -2.627 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.957 -7.255 -1.091 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.966 -6.967 -2.508 1.00 0.00 H new ATOM 0 HG LEU B 17 3.976 -8.175 -3.788 1.00 0.00 H new ATOM 0 HD11 LEU B 17 5.003 -9.933 -2.375 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.422 -8.309 -1.779 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.176 -9.268 -0.946 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.791 -10.332 -3.466 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.965 -9.664 -2.038 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.636 -8.990 -3.652 1.00 0.00 H new ATOM 583 N VAL B 18 2.346 -4.701 -3.958 1.00 0.00 N ATOM 584 CA VAL B 18 1.863 -4.171 -5.264 1.00 0.00 C ATOM 585 C VAL B 18 2.935 -3.290 -5.907 1.00 0.00 C ATOM 586 O VAL B 18 3.201 -3.391 -7.089 1.00 0.00 O ATOM 587 CB VAL B 18 0.557 -3.387 -5.061 1.00 0.00 C ATOM 588 CG1 VAL B 18 0.850 -1.936 -4.668 1.00 0.00 C ATOM 589 CG2 VAL B 18 -0.242 -3.406 -6.363 1.00 0.00 C ATOM 0 H VAL B 18 1.765 -4.470 -3.152 1.00 0.00 H new ATOM 0 HA VAL B 18 1.663 -5.006 -5.936 1.00 0.00 H new ATOM 0 HB VAL B 18 -0.014 -3.855 -4.259 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.089 -1.400 -4.530 1.00 0.00 H new ATOM 0 HG12 VAL B 18 1.418 -1.919 -3.738 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.429 -1.455 -5.456 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.171 -2.852 -6.228 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.345 -2.943 -7.157 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.471 -4.437 -6.635 1.00 0.00 H new ATOM 599 N CYS B 19 3.564 -2.440 -5.150 1.00 0.00 N ATOM 600 CA CYS B 19 4.625 -1.577 -5.738 1.00 0.00 C ATOM 601 C CYS B 19 5.268 -0.751 -4.632 1.00 0.00 C ATOM 602 O CYS B 19 5.651 0.382 -4.833 1.00 0.00 O ATOM 603 CB CYS B 19 4.020 -0.644 -6.793 1.00 0.00 C ATOM 604 SG CYS B 19 5.175 -0.483 -8.182 1.00 0.00 S ATOM 0 H CYS B 19 3.392 -2.304 -4.154 1.00 0.00 H new ATOM 0 HA CYS B 19 5.378 -2.205 -6.214 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.066 -1.040 -7.142 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.818 0.335 -6.357 1.00 0.00 H new ATOM 609 N GLY B 20 5.396 -1.302 -3.462 1.00 0.00 N ATOM 610 CA GLY B 20 6.023 -0.518 -2.360 1.00 0.00 C ATOM 611 C GLY B 20 7.406 -1.092 -2.042 1.00 0.00 C ATOM 612 O GLY B 20 8.415 -0.461 -2.278 1.00 0.00 O ATOM 0 H GLY B 20 5.100 -2.247 -3.219 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.111 0.529 -2.650 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.392 -0.551 -1.472 1.00 0.00 H new ATOM 616 N GLU B 21 7.464 -2.282 -1.511 1.00 0.00 N ATOM 617 CA GLU B 21 8.786 -2.886 -1.184 1.00 0.00 C ATOM 618 C GLU B 21 9.757 -2.652 -2.344 1.00 0.00 C ATOM 619 O GLU B 21 10.902 -2.297 -2.145 1.00 0.00 O ATOM 620 CB GLU B 21 8.619 -4.389 -0.954 1.00 0.00 C ATOM 621 CG GLU B 21 9.766 -4.903 -0.081 1.00 0.00 C ATOM 622 CD GLU B 21 10.777 -5.648 -0.954 1.00 0.00 C ATOM 623 OE1 GLU B 21 11.153 -5.109 -1.982 1.00 0.00 O ATOM 624 OE2 GLU B 21 11.160 -6.744 -0.579 1.00 0.00 O ATOM 0 H GLU B 21 6.654 -2.862 -1.290 1.00 0.00 H new ATOM 0 HA GLU B 21 9.182 -2.422 -0.280 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.663 -4.590 -0.471 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.611 -4.915 -1.909 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.252 -4.070 0.427 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.379 -5.566 0.693 1.00 0.00 H new ATOM 631 N ARG B 22 9.311 -2.850 -3.554 1.00 0.00 N ATOM 632 CA ARG B 22 10.209 -2.641 -4.723 1.00 0.00 C ATOM 633 C ARG B 22 10.751 -1.211 -4.706 1.00 0.00 C ATOM 634 O ARG B 22 11.930 -0.980 -4.887 1.00 0.00 O ATOM 635 CB ARG B 22 9.426 -2.874 -6.017 1.00 0.00 C ATOM 636 CG ARG B 22 10.348 -2.656 -7.218 1.00 0.00 C ATOM 637 CD ARG B 22 9.666 -1.726 -8.224 1.00 0.00 C ATOM 638 NE ARG B 22 10.693 -0.882 -8.896 1.00 0.00 N ATOM 639 CZ ARG B 22 10.333 -0.011 -9.799 1.00 0.00 C ATOM 640 NH1 ARG B 22 9.485 0.933 -9.494 1.00 0.00 N ATOM 641 NH2 ARG B 22 10.822 -0.084 -11.007 1.00 0.00 N ATOM 0 H ARG B 22 8.363 -3.148 -3.783 1.00 0.00 H new ATOM 0 HA ARG B 22 11.041 -3.344 -4.669 1.00 0.00 H new ATOM 0 HB2 ARG B 22 9.023 -3.887 -6.033 1.00 0.00 H new ATOM 0 HB3 ARG B 22 8.577 -2.192 -6.068 1.00 0.00 H new ATOM 0 HG2 ARG B 22 11.293 -2.224 -6.890 1.00 0.00 H new ATOM 0 HG3 ARG B 22 10.581 -3.611 -7.689 1.00 0.00 H new ATOM 0 HD2 ARG B 22 9.120 -2.311 -8.964 1.00 0.00 H new ATOM 0 HD3 ARG B 22 8.937 -1.095 -7.716 1.00 0.00 H new ATOM 0 HE ARG B 22 11.678 -0.985 -8.650 1.00 0.00 H new ATOM 0 HH11 ARG B 22 9.103 0.990 -8.550 1.00 0.00 H new ATOM 0 HH12 ARG B 22 9.204 1.614 -10.200 1.00 0.00 H new ATOM 0 HH21 ARG B 22 11.485 -0.822 -11.245 1.00 0.00 H new ATOM 0 HH22 ARG B 22 10.541 0.596 -11.713 1.00 0.00 H new ATOM 655 N GLY B 23 9.897 -0.251 -4.491 1.00 0.00 N ATOM 656 CA GLY B 23 10.358 1.167 -4.463 1.00 0.00 C ATOM 657 C GLY B 23 10.358 1.677 -3.021 1.00 0.00 C ATOM 658 O GLY B 23 10.252 2.862 -2.771 1.00 0.00 O ATOM 0 H GLY B 23 8.898 -0.386 -4.333 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.359 1.243 -4.886 1.00 0.00 H new ATOM 0 HA3 GLY B 23 9.704 1.785 -5.078 1.00 0.00 H new ATOM 662 N PHE B 24 10.477 0.792 -2.070 1.00 0.00 N ATOM 663 CA PHE B 24 10.485 1.224 -0.644 1.00 0.00 C ATOM 664 C PHE B 24 11.840 0.882 -0.020 1.00 0.00 C ATOM 665 O PHE B 24 12.216 -0.270 0.075 1.00 0.00 O ATOM 666 CB PHE B 24 9.374 0.494 0.115 1.00 0.00 C ATOM 667 CG PHE B 24 8.097 1.299 0.050 1.00 0.00 C ATOM 668 CD1 PHE B 24 7.645 1.803 -1.177 1.00 0.00 C ATOM 669 CD2 PHE B 24 7.363 1.542 1.218 1.00 0.00 C ATOM 670 CE1 PHE B 24 6.461 2.548 -1.234 1.00 0.00 C ATOM 671 CE2 PHE B 24 6.180 2.288 1.160 1.00 0.00 C ATOM 672 CZ PHE B 24 5.729 2.791 -0.066 1.00 0.00 C ATOM 0 H PHE B 24 10.569 -0.213 -2.219 1.00 0.00 H new ATOM 0 HA PHE B 24 10.318 2.299 -0.586 1.00 0.00 H new ATOM 0 HB2 PHE B 24 9.214 -0.494 -0.317 1.00 0.00 H new ATOM 0 HB3 PHE B 24 9.668 0.344 1.154 1.00 0.00 H new ATOM 0 HD1 PHE B 24 8.210 1.617 -2.078 1.00 0.00 H new ATOM 0 HD2 PHE B 24 7.710 1.153 2.164 1.00 0.00 H new ATOM 0 HE1 PHE B 24 6.112 2.935 -2.180 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.615 2.476 2.061 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.816 3.367 -0.111 1.00 0.00 H new