USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 349 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 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 168:sc= -1.13 (180deg=-1.81) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl -128:sc= -0.0058 (180deg=-2.2!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -137:sc= -0.151 (180deg=-0.726) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN :FLIP amide:sc= -0.0967 F(o=-1.7,f=-0.097) USER MOD Single : A 34 ASN :FLIP amide:sc= -1.1 F(o=-2.2!,f=-1.1) USER MOD Single : A 40 SER OG : rot -70:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 3 12.754 10.284 2.012 1.00 0.00 N ATOM 2 CA ALA A 3 13.920 9.366 1.928 1.00 0.00 C ATOM 3 C ALA A 3 14.091 8.824 0.513 1.00 0.00 C ATOM 4 O ALA A 3 13.628 7.727 0.199 1.00 0.00 O ATOM 5 CB ALA A 3 13.759 8.221 2.917 1.00 0.00 C ATOM 0 HA ALA A 3 14.817 9.931 2.183 1.00 0.00 H new ATOM 0 HB1 ALA A 3 14.619 7.555 2.846 1.00 0.00 H new ATOM 0 HB2 ALA A 3 13.692 8.621 3.929 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.850 7.665 2.686 1.00 0.00 H new ATOM 10 N LEU A 4 14.761 9.603 -0.333 1.00 0.00 N ATOM 11 CA LEU A 4 15.004 9.214 -1.721 1.00 0.00 C ATOM 12 C LEU A 4 13.695 8.962 -2.466 1.00 0.00 C ATOM 13 O LEU A 4 13.167 9.857 -3.127 1.00 0.00 O ATOM 14 CB LEU A 4 15.897 7.969 -1.787 1.00 0.00 C ATOM 15 CG LEU A 4 17.375 8.203 -1.464 1.00 0.00 C ATOM 16 CD1 LEU A 4 17.560 8.549 0.006 1.00 0.00 C ATOM 17 CD2 LEU A 4 18.199 6.979 -1.831 1.00 0.00 C ATOM 0 H LEU A 4 15.147 10.512 -0.080 1.00 0.00 H new ATOM 0 HA LEU A 4 15.518 10.042 -2.209 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.505 7.224 -1.094 1.00 0.00 H new ATOM 0 HB3 LEU A 4 15.824 7.543 -2.788 1.00 0.00 H new ATOM 0 HG LEU A 4 17.724 9.048 -2.058 1.00 0.00 H new ATOM 0 HD11 LEU A 4 18.618 8.711 0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 4 17.002 9.456 0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 4 17.192 7.728 0.622 1.00 0.00 H new ATOM 0 HD21 LEU A 4 19.247 7.162 -1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 4 17.844 6.118 -1.264 1.00 0.00 H new ATOM 0 HD23 LEU A 4 18.097 6.778 -2.897 1.00 0.00 H new ATOM 29 N GLU A 5 13.176 7.743 -2.355 1.00 0.00 N ATOM 30 CA GLU A 5 11.929 7.380 -3.020 1.00 0.00 C ATOM 31 C GLU A 5 10.735 8.026 -2.325 1.00 0.00 C ATOM 32 O GLU A 5 10.683 8.102 -1.097 1.00 0.00 O ATOM 33 CB GLU A 5 11.764 5.858 -3.041 1.00 0.00 C ATOM 34 CG GLU A 5 11.686 5.233 -1.657 1.00 0.00 C ATOM 35 CD GLU A 5 11.597 3.720 -1.705 1.00 0.00 C ATOM 36 OE1 GLU A 5 10.474 3.197 -1.862 1.00 0.00 O ATOM 37 OE2 GLU A 5 12.650 3.060 -1.586 1.00 0.00 O ATOM 0 H GLU A 5 13.599 6.991 -1.812 1.00 0.00 H new ATOM 0 HA GLU A 5 11.970 7.747 -4.045 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.859 5.607 -3.595 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.602 5.418 -3.582 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.565 5.524 -1.081 1.00 0.00 H new ATOM 0 HG3 GLU A 5 10.816 5.628 -1.132 1.00 0.00 H new ATOM 44 N ASN A 6 9.778 8.494 -3.122 1.00 0.00 N ATOM 45 CA ASN A 6 8.582 9.137 -2.589 1.00 0.00 C ATOM 46 C ASN A 6 7.632 8.108 -1.986 1.00 0.00 C ATOM 47 O ASN A 6 7.081 7.267 -2.695 1.00 0.00 O ATOM 48 CB ASN A 6 7.866 9.919 -3.692 1.00 0.00 C ATOM 49 CG ASN A 6 8.741 11.000 -4.298 1.00 0.00 C ATOM 50 OD1 ASN A 6 9.454 10.763 -5.273 1.00 0.00 O ATOM 51 ND2 ASN A 6 8.691 12.196 -3.722 1.00 0.00 N ATOM 0 H ASN A 6 9.808 8.440 -4.140 1.00 0.00 H new ATOM 0 HA ASN A 6 8.891 9.825 -1.802 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.550 9.230 -4.475 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.963 10.373 -3.284 1.00 0.00 H new ATOM 0 HD21 ASN A 6 9.258 12.962 -4.086 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.086 12.349 -2.915 1.00 0.00 H new ATOM 58 N VAL A 7 7.447 8.183 -0.670 1.00 0.00 N ATOM 59 CA VAL A 7 6.560 7.264 0.032 1.00 0.00 C ATOM 60 C VAL A 7 5.141 7.354 -0.522 1.00 0.00 C ATOM 61 O VAL A 7 4.406 6.367 -0.538 1.00 0.00 O ATOM 62 CB VAL A 7 6.535 7.551 1.546 1.00 0.00 C ATOM 63 CG1 VAL A 7 6.022 8.956 1.823 1.00 0.00 C ATOM 64 CG2 VAL A 7 5.694 6.513 2.270 1.00 0.00 C ATOM 0 H VAL A 7 7.901 8.872 -0.070 1.00 0.00 H new ATOM 0 HA VAL A 7 6.948 6.258 -0.126 1.00 0.00 H new ATOM 0 HB VAL A 7 7.555 7.488 1.924 1.00 0.00 H new ATOM 0 HG11 VAL A 7 6.014 9.135 2.898 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.674 9.683 1.339 1.00 0.00 H new ATOM 0 HG13 VAL A 7 5.010 9.058 1.430 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.687 6.731 3.338 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.674 6.540 1.888 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.117 5.522 2.104 1.00 0.00 H new ATOM 74 N ASP A 8 4.769 8.546 -0.977 1.00 0.00 N ATOM 75 CA ASP A 8 3.443 8.776 -1.540 1.00 0.00 C ATOM 76 C ASP A 8 3.267 7.998 -2.834 1.00 0.00 C ATOM 77 O ASP A 8 2.173 7.533 -3.143 1.00 0.00 O ATOM 78 CB ASP A 8 3.236 10.266 -1.803 1.00 0.00 C ATOM 79 CG ASP A 8 1.854 10.572 -2.347 1.00 0.00 C ATOM 80 OD1 ASP A 8 0.921 10.744 -1.535 1.00 0.00 O ATOM 81 OD2 ASP A 8 1.706 10.638 -3.586 1.00 0.00 O ATOM 0 H ASP A 8 5.369 9.370 -0.967 1.00 0.00 H new ATOM 0 HA ASP A 8 2.701 8.430 -0.820 1.00 0.00 H new ATOM 0 HB2 ASP A 8 3.390 10.820 -0.877 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.987 10.615 -2.511 1.00 0.00 H new ATOM 86 N ALA A 9 4.347 7.873 -3.597 1.00 0.00 N ATOM 87 CA ALA A 9 4.306 7.143 -4.856 1.00 0.00 C ATOM 88 C ALA A 9 3.883 5.700 -4.616 1.00 0.00 C ATOM 89 O ALA A 9 3.092 5.141 -5.374 1.00 0.00 O ATOM 90 CB ALA A 9 5.660 7.197 -5.540 1.00 0.00 C ATOM 0 H ALA A 9 5.259 8.267 -3.366 1.00 0.00 H new ATOM 0 HA ALA A 9 3.571 7.613 -5.510 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.615 6.647 -6.480 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.926 8.235 -5.739 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.413 6.748 -4.893 1.00 0.00 H new ATOM 96 N LYS A 10 4.419 5.106 -3.555 1.00 0.00 N ATOM 97 CA LYS A 10 4.089 3.732 -3.200 1.00 0.00 C ATOM 98 C LYS A 10 2.629 3.639 -2.777 1.00 0.00 C ATOM 99 O LYS A 10 1.880 2.778 -3.247 1.00 0.00 O ATOM 100 CB LYS A 10 4.991 3.248 -2.062 1.00 0.00 C ATOM 101 CG LYS A 10 6.467 3.550 -2.279 1.00 0.00 C ATOM 102 CD LYS A 10 7.199 2.386 -2.934 1.00 0.00 C ATOM 103 CE LYS A 10 6.646 2.065 -4.311 1.00 0.00 C ATOM 104 NZ LYS A 10 7.501 1.090 -5.041 1.00 0.00 N ATOM 0 H LYS A 10 5.084 5.556 -2.926 1.00 0.00 H new ATOM 0 HA LYS A 10 4.249 3.098 -4.072 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.667 3.713 -1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.863 2.172 -1.942 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.567 4.438 -2.903 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.934 3.779 -1.321 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.259 2.626 -3.017 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.120 1.505 -2.298 1.00 0.00 H new ATOM 0 HE2 LYS A 10 5.639 1.661 -4.212 1.00 0.00 H new ATOM 0 HE3 LYS A 10 6.565 2.983 -4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.994 0.744 -5.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.383 1.555 -5.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.725 0.289 -4.417 1.00 0.00 H new ATOM 118 N ILE A 11 2.230 4.535 -1.886 1.00 0.00 N ATOM 119 CA ILE A 11 0.862 4.566 -1.402 1.00 0.00 C ATOM 120 C ILE A 11 -0.112 4.696 -2.566 1.00 0.00 C ATOM 121 O ILE A 11 -0.993 3.856 -2.746 1.00 0.00 O ATOM 122 CB ILE A 11 0.636 5.728 -0.425 1.00 0.00 C ATOM 123 CG1 ILE A 11 1.615 5.624 0.747 1.00 0.00 C ATOM 124 CG2 ILE A 11 -0.802 5.707 0.066 1.00 0.00 C ATOM 125 CD1 ILE A 11 1.600 6.827 1.665 1.00 0.00 C ATOM 0 H ILE A 11 2.837 5.250 -1.485 1.00 0.00 H new ATOM 0 HA ILE A 11 0.684 3.628 -0.875 1.00 0.00 H new ATOM 0 HB ILE A 11 0.816 6.674 -0.935 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.378 4.733 1.328 1.00 0.00 H new ATOM 0 HG13 ILE A 11 2.623 5.490 0.355 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.962 6.532 0.760 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.478 5.811 -0.783 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -0.999 4.763 0.574 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.319 6.679 2.470 1.00 0.00 H new ATOM 0 HD12 ILE A 11 1.867 7.720 1.099 1.00 0.00 H new ATOM 0 HD13 ILE A 11 0.603 6.950 2.087 1.00 0.00 H new ATOM 137 N ALA A 12 0.047 5.762 -3.343 1.00 0.00 N ATOM 138 CA ALA A 12 -0.801 5.993 -4.502 1.00 0.00 C ATOM 139 C ALA A 12 -0.758 4.785 -5.424 1.00 0.00 C ATOM 140 O ALA A 12 -1.758 4.432 -6.054 1.00 0.00 O ATOM 141 CB ALA A 12 -0.362 7.248 -5.243 1.00 0.00 C ATOM 0 H ALA A 12 0.756 6.479 -3.189 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.827 6.140 -4.164 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -1.008 7.405 -6.107 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.432 8.108 -4.576 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.669 7.131 -5.577 1.00 0.00 H new ATOM 147 N LYS A 13 0.411 4.150 -5.495 1.00 0.00 N ATOM 148 CA LYS A 13 0.582 2.967 -6.321 1.00 0.00 C ATOM 149 C LYS A 13 -0.440 1.915 -5.916 1.00 0.00 C ATOM 150 O LYS A 13 -0.953 1.175 -6.756 1.00 0.00 O ATOM 151 CB LYS A 13 2.002 2.411 -6.185 1.00 0.00 C ATOM 152 CG LYS A 13 2.311 1.275 -7.148 1.00 0.00 C ATOM 153 CD LYS A 13 2.160 1.709 -8.594 1.00 0.00 C ATOM 154 CE LYS A 13 2.858 0.742 -9.528 1.00 0.00 C ATOM 155 NZ LYS A 13 2.703 1.134 -10.956 1.00 0.00 N ATOM 0 H LYS A 13 1.249 4.438 -4.990 1.00 0.00 H new ATOM 0 HA LYS A 13 0.426 3.239 -7.365 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.716 3.218 -6.349 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.148 2.059 -5.164 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.328 0.921 -6.979 1.00 0.00 H new ATOM 0 HG3 LYS A 13 1.644 0.437 -6.948 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.102 1.768 -8.851 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.576 2.708 -8.723 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.918 0.698 -9.277 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.453 -0.259 -9.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.196 0.446 -11.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.693 1.152 -11.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.112 2.079 -11.103 1.00 0.00 H new ATOM 169 N LEU A 14 -0.735 1.857 -4.616 1.00 0.00 N ATOM 170 CA LEU A 14 -1.721 0.912 -4.105 1.00 0.00 C ATOM 171 C LEU A 14 -3.126 1.489 -4.244 1.00 0.00 C ATOM 172 O LEU A 14 -4.105 0.748 -4.336 1.00 0.00 O ATOM 173 CB LEU A 14 -1.436 0.558 -2.643 1.00 0.00 C ATOM 174 CG LEU A 14 -0.436 -0.584 -2.437 1.00 0.00 C ATOM 175 CD1 LEU A 14 0.983 -0.113 -2.709 1.00 0.00 C ATOM 176 CD2 LEU A 14 -0.554 -1.151 -1.032 1.00 0.00 C ATOM 0 H LEU A 14 -0.307 2.450 -3.905 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.653 -0.002 -4.695 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.059 1.447 -2.136 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.376 0.290 -2.160 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.672 -1.377 -3.147 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.676 -0.940 -2.557 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.059 0.239 -3.738 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.233 0.700 -2.028 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.164 -1.961 -0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.348 -0.366 -0.304 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.563 -1.533 -0.877 1.00 0.00 H new ATOM 188 N MET A 15 -3.217 2.818 -4.258 1.00 0.00 N ATOM 189 CA MET A 15 -4.500 3.495 -4.403 1.00 0.00 C ATOM 190 C MET A 15 -5.098 3.200 -5.770 1.00 0.00 C ATOM 191 O MET A 15 -6.312 3.282 -5.960 1.00 0.00 O ATOM 192 CB MET A 15 -4.336 5.005 -4.216 1.00 0.00 C ATOM 193 CG MET A 15 -4.093 5.418 -2.773 1.00 0.00 C ATOM 194 SD MET A 15 -3.866 7.197 -2.590 1.00 0.00 S ATOM 195 CE MET A 15 -3.867 7.355 -0.806 1.00 0.00 C ATOM 0 H MET A 15 -2.417 3.445 -4.171 1.00 0.00 H new ATOM 0 HA MET A 15 -5.175 3.122 -3.633 1.00 0.00 H new ATOM 0 HB2 MET A 15 -3.503 5.350 -4.829 1.00 0.00 H new ATOM 0 HB3 MET A 15 -5.231 5.507 -4.583 1.00 0.00 H new ATOM 0 HG2 MET A 15 -4.936 5.098 -2.161 1.00 0.00 H new ATOM 0 HG3 MET A 15 -3.210 4.902 -2.395 1.00 0.00 H new ATOM 0 HE1 MET A 15 -4.589 8.115 -0.508 1.00 0.00 H new ATOM 0 HE2 MET A 15 -4.139 6.400 -0.356 1.00 0.00 H new ATOM 0 HE3 MET A 15 -2.873 7.646 -0.466 1.00 0.00 H new ATOM 205 N GLY A 16 -4.229 2.866 -6.724 1.00 0.00 N ATOM 206 CA GLY A 16 -4.685 2.541 -8.064 1.00 0.00 C ATOM 207 C GLY A 16 -5.820 1.544 -8.040 1.00 0.00 C ATOM 208 O GLY A 16 -6.881 1.780 -8.620 1.00 0.00 O ATOM 0 H GLY A 16 -3.219 2.815 -6.591 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.010 3.451 -8.569 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.855 2.135 -8.642 1.00 0.00 H new ATOM 212 N GLU A 17 -5.589 0.425 -7.366 1.00 0.00 N ATOM 213 CA GLU A 17 -6.597 -0.618 -7.238 1.00 0.00 C ATOM 214 C GLU A 17 -7.866 -0.054 -6.606 1.00 0.00 C ATOM 215 O GLU A 17 -8.980 -0.417 -6.986 1.00 0.00 O ATOM 216 CB GLU A 17 -6.059 -1.776 -6.397 1.00 0.00 C ATOM 217 CG GLU A 17 -5.021 -2.610 -7.124 1.00 0.00 C ATOM 218 CD GLU A 17 -4.153 -3.416 -6.177 1.00 0.00 C ATOM 219 OE1 GLU A 17 -4.527 -4.565 -5.862 1.00 0.00 O ATOM 220 OE2 GLU A 17 -3.100 -2.897 -5.749 1.00 0.00 O ATOM 0 H GLU A 17 -4.707 0.216 -6.897 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.838 -0.991 -8.233 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.620 -1.379 -5.482 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.889 -2.418 -6.101 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.523 -3.287 -7.815 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.388 -1.955 -7.722 1.00 0.00 H new ATOM 227 N GLY A 18 -7.679 0.838 -5.636 1.00 0.00 N ATOM 228 CA GLY A 18 -8.804 1.460 -4.963 1.00 0.00 C ATOM 229 C GLY A 18 -9.234 0.716 -3.713 1.00 0.00 C ATOM 230 O GLY A 18 -10.221 -0.019 -3.728 1.00 0.00 O ATOM 0 H GLY A 18 -6.763 1.141 -5.304 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -8.540 2.484 -4.697 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -9.646 1.517 -5.653 1.00 0.00 H new ATOM 234 N TYR A 19 -8.491 0.911 -2.629 1.00 0.00 N ATOM 235 CA TYR A 19 -8.797 0.264 -1.358 1.00 0.00 C ATOM 236 C TYR A 19 -8.554 1.222 -0.196 1.00 0.00 C ATOM 237 O TYR A 19 -8.098 2.348 -0.399 1.00 0.00 O ATOM 238 CB TYR A 19 -7.952 -0.999 -1.182 1.00 0.00 C ATOM 239 CG TYR A 19 -8.587 -2.240 -1.768 1.00 0.00 C ATOM 240 CD1 TYR A 19 -8.511 -2.509 -3.129 1.00 0.00 C ATOM 241 CD2 TYR A 19 -9.264 -3.143 -0.958 1.00 0.00 C ATOM 242 CE1 TYR A 19 -9.091 -3.644 -3.666 1.00 0.00 C ATOM 243 CE2 TYR A 19 -9.846 -4.280 -1.487 1.00 0.00 C ATOM 244 CZ TYR A 19 -9.758 -4.525 -2.841 1.00 0.00 C ATOM 245 OH TYR A 19 -10.337 -5.655 -3.372 1.00 0.00 O ATOM 0 H TYR A 19 -7.669 1.515 -2.605 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.850 -0.017 -1.364 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.980 -0.843 -1.650 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.772 -1.160 -0.119 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.991 -1.821 -3.778 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -9.337 -2.954 0.103 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -9.022 -3.839 -4.726 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -10.367 -4.973 -0.843 1.00 0.00 H new ATOM 0 HH TYR A 19 -10.766 -6.170 -2.657 1.00 0.00 H new ATOM 255 N ALA A 20 -8.865 0.773 1.016 1.00 0.00 N ATOM 256 CA ALA A 20 -8.671 1.598 2.204 1.00 0.00 C ATOM 257 C ALA A 20 -7.240 2.109 2.273 1.00 0.00 C ATOM 258 O ALA A 20 -6.292 1.358 2.041 1.00 0.00 O ATOM 259 CB ALA A 20 -9.004 0.807 3.461 1.00 0.00 C ATOM 0 H ALA A 20 -9.251 -0.153 1.201 1.00 0.00 H new ATOM 0 HA ALA A 20 -9.344 2.453 2.139 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.854 1.437 4.338 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -10.044 0.482 3.421 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.353 -0.065 3.525 1.00 0.00 H new ATOM 265 N PHE A 21 -7.085 3.389 2.593 1.00 0.00 N ATOM 266 CA PHE A 21 -5.763 3.988 2.688 1.00 0.00 C ATOM 267 C PHE A 21 -5.059 3.486 3.937 1.00 0.00 C ATOM 268 O PHE A 21 -3.841 3.324 3.955 1.00 0.00 O ATOM 269 CB PHE A 21 -5.860 5.517 2.704 1.00 0.00 C ATOM 270 CG PHE A 21 -6.841 6.053 3.708 1.00 0.00 C ATOM 271 CD1 PHE A 21 -6.443 6.333 5.005 1.00 0.00 C ATOM 272 CD2 PHE A 21 -8.161 6.282 3.352 1.00 0.00 C ATOM 273 CE1 PHE A 21 -7.343 6.829 5.930 1.00 0.00 C ATOM 274 CE2 PHE A 21 -9.066 6.777 4.271 1.00 0.00 C ATOM 275 CZ PHE A 21 -8.656 7.051 5.561 1.00 0.00 C ATOM 0 H PHE A 21 -7.856 4.028 2.790 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.183 3.696 1.813 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.875 5.932 2.916 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.145 5.864 1.711 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -5.417 6.162 5.297 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.486 6.071 2.344 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.021 7.042 6.938 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -10.092 6.949 3.981 1.00 0.00 H new ATOM 0 HZ PHE A 21 -9.361 7.439 6.281 1.00 0.00 H new ATOM 285 N GLU A 22 -5.843 3.228 4.976 1.00 0.00 N ATOM 286 CA GLU A 22 -5.302 2.729 6.233 1.00 0.00 C ATOM 287 C GLU A 22 -4.614 1.385 6.015 1.00 0.00 C ATOM 288 O GLU A 22 -3.500 1.158 6.494 1.00 0.00 O ATOM 289 CB GLU A 22 -6.416 2.587 7.271 1.00 0.00 C ATOM 290 CG GLU A 22 -5.919 2.164 8.644 1.00 0.00 C ATOM 291 CD GLU A 22 -7.031 2.100 9.671 1.00 0.00 C ATOM 292 OE1 GLU A 22 -7.351 3.151 10.266 1.00 0.00 O ATOM 293 OE2 GLU A 22 -7.583 0.999 9.881 1.00 0.00 O ATOM 0 H GLU A 22 -6.855 3.356 4.973 1.00 0.00 H new ATOM 0 HA GLU A 22 -4.567 3.444 6.603 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -6.941 3.538 7.361 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.141 1.855 6.915 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.442 1.187 8.569 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.157 2.866 8.983 1.00 0.00 H new ATOM 300 N GLU A 23 -5.286 0.501 5.282 1.00 0.00 N ATOM 301 CA GLU A 23 -4.748 -0.823 4.993 1.00 0.00 C ATOM 302 C GLU A 23 -3.490 -0.726 4.135 1.00 0.00 C ATOM 303 O GLU A 23 -2.607 -1.579 4.213 1.00 0.00 O ATOM 304 CB GLU A 23 -5.797 -1.680 4.291 1.00 0.00 C ATOM 305 CG GLU A 23 -6.960 -2.051 5.192 1.00 0.00 C ATOM 306 CD GLU A 23 -7.846 -3.125 4.592 1.00 0.00 C ATOM 307 OE1 GLU A 23 -8.719 -2.784 3.767 1.00 0.00 O ATOM 308 OE2 GLU A 23 -7.665 -4.310 4.948 1.00 0.00 O ATOM 0 H GLU A 23 -6.205 0.679 4.877 1.00 0.00 H new ATOM 0 HA GLU A 23 -4.482 -1.294 5.939 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.175 -1.142 3.422 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.326 -2.591 3.922 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.575 -2.397 6.151 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.558 -1.162 5.391 1.00 0.00 H new ATOM 315 N VAL A 24 -3.415 0.320 3.320 1.00 0.00 N ATOM 316 CA VAL A 24 -2.267 0.525 2.444 1.00 0.00 C ATOM 317 C VAL A 24 -1.006 0.842 3.245 1.00 0.00 C ATOM 318 O VAL A 24 -0.052 0.066 3.241 1.00 0.00 O ATOM 319 CB VAL A 24 -2.524 1.666 1.439 1.00 0.00 C ATOM 320 CG1 VAL A 24 -1.274 1.954 0.622 1.00 0.00 C ATOM 321 CG2 VAL A 24 -3.690 1.319 0.525 1.00 0.00 C ATOM 0 H VAL A 24 -4.135 1.039 3.247 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.119 -0.406 1.898 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.781 2.565 2.000 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.477 2.762 -0.081 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.463 2.248 1.289 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.985 1.059 0.072 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.857 2.135 -0.178 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.461 0.407 -0.026 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.588 1.166 1.123 1.00 0.00 H new ATOM 331 N LYS A 25 -1.008 1.988 3.925 1.00 0.00 N ATOM 332 CA LYS A 25 0.144 2.410 4.720 1.00 0.00 C ATOM 333 C LYS A 25 0.605 1.308 5.667 1.00 0.00 C ATOM 334 O LYS A 25 1.798 1.027 5.757 1.00 0.00 O ATOM 335 CB LYS A 25 -0.175 3.678 5.517 1.00 0.00 C ATOM 336 CG LYS A 25 -0.230 4.940 4.675 1.00 0.00 C ATOM 337 CD LYS A 25 -1.524 5.034 3.885 1.00 0.00 C ATOM 338 CE LYS A 25 -1.729 6.425 3.308 1.00 0.00 C ATOM 339 NZ LYS A 25 -1.751 7.469 4.369 1.00 0.00 N ATOM 0 H LYS A 25 -1.793 2.639 3.941 1.00 0.00 H new ATOM 0 HA LYS A 25 0.954 2.624 4.022 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -1.133 3.547 6.020 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.578 3.805 6.295 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -0.134 5.813 5.321 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.617 4.957 3.989 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.511 4.303 3.077 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.364 4.780 4.531 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.931 6.645 2.599 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.666 6.453 2.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.518 8.144 4.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.909 7.021 5.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.841 7.973 4.379 1.00 0.00 H new ATOM 353 N ARG A 26 -0.334 0.685 6.377 1.00 0.00 N ATOM 354 CA ARG A 26 0.025 -0.383 7.303 1.00 0.00 C ATOM 355 C ARG A 26 0.711 -1.522 6.554 1.00 0.00 C ATOM 356 O ARG A 26 1.666 -2.118 7.051 1.00 0.00 O ATOM 357 CB ARG A 26 -1.205 -0.903 8.057 1.00 0.00 C ATOM 358 CG ARG A 26 -2.192 -1.657 7.186 1.00 0.00 C ATOM 359 CD ARG A 26 -3.218 -2.394 8.028 1.00 0.00 C ATOM 360 NE ARG A 26 -3.978 -1.488 8.885 1.00 0.00 N ATOM 361 CZ ARG A 26 -4.982 -1.881 9.666 1.00 0.00 C ATOM 362 NH1 ARG A 26 -5.348 -3.155 9.694 1.00 0.00 N ATOM 363 NH2 ARG A 26 -5.623 -0.997 10.419 1.00 0.00 N ATOM 0 H ARG A 26 -1.331 0.897 6.330 1.00 0.00 H new ATOM 0 HA ARG A 26 0.719 0.026 8.038 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -0.874 -1.558 8.863 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.717 -0.060 8.521 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.699 -0.960 6.519 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -1.656 -2.368 6.557 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.903 -2.934 7.374 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.713 -3.138 8.645 1.00 0.00 H new ATOM 0 HE ARG A 26 -3.726 -0.500 8.885 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.860 -3.839 9.116 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.118 -3.451 10.294 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.347 -0.015 10.400 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.392 -1.299 11.017 1.00 0.00 H new ATOM 377 N ALA A 27 0.225 -1.809 5.349 1.00 0.00 N ATOM 378 CA ALA A 27 0.799 -2.868 4.527 1.00 0.00 C ATOM 379 C ALA A 27 2.206 -2.499 4.073 1.00 0.00 C ATOM 380 O ALA A 27 3.087 -3.353 3.975 1.00 0.00 O ATOM 381 CB ALA A 27 -0.087 -3.138 3.321 1.00 0.00 C ATOM 0 H ALA A 27 -0.564 -1.323 4.922 1.00 0.00 H new ATOM 0 HA ALA A 27 0.860 -3.773 5.131 1.00 0.00 H new ATOM 0 HB1 ALA A 27 0.353 -3.931 2.716 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.077 -3.446 3.658 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -0.174 -2.231 2.723 1.00 0.00 H new ATOM 387 N LEU A 28 2.401 -1.214 3.799 1.00 0.00 N ATOM 388 CA LEU A 28 3.688 -0.701 3.352 1.00 0.00 C ATOM 389 C LEU A 28 4.715 -0.715 4.482 1.00 0.00 C ATOM 390 O LEU A 28 5.707 -1.440 4.420 1.00 0.00 O ATOM 391 CB LEU A 28 3.518 0.724 2.815 1.00 0.00 C ATOM 392 CG LEU A 28 2.649 0.846 1.560 1.00 0.00 C ATOM 393 CD1 LEU A 28 2.614 2.286 1.072 1.00 0.00 C ATOM 394 CD2 LEU A 28 3.157 -0.079 0.464 1.00 0.00 C ATOM 0 H LEU A 28 1.674 -0.503 3.880 1.00 0.00 H new ATOM 0 HA LEU A 28 4.056 -1.350 2.557 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.083 1.342 3.601 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.504 1.133 2.596 1.00 0.00 H new ATOM 0 HG LEU A 28 1.633 0.546 1.816 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.992 2.353 0.180 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.199 2.925 1.852 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.626 2.614 0.834 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.526 0.023 -0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.183 0.187 0.210 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.126 -1.110 0.815 1.00 0.00 H new ATOM 406 N GLU A 29 4.462 0.090 5.508 1.00 0.00 N ATOM 407 CA GLU A 29 5.356 0.193 6.659 1.00 0.00 C ATOM 408 C GLU A 29 5.758 -1.181 7.190 1.00 0.00 C ATOM 409 O GLU A 29 6.944 -1.477 7.325 1.00 0.00 O ATOM 410 CB GLU A 29 4.687 1.002 7.770 1.00 0.00 C ATOM 411 CG GLU A 29 4.291 2.406 7.344 1.00 0.00 C ATOM 412 CD GLU A 29 3.559 3.162 8.437 1.00 0.00 C ATOM 413 OE1 GLU A 29 4.235 3.795 9.275 1.00 0.00 O ATOM 414 OE2 GLU A 29 2.312 3.121 8.454 1.00 0.00 O ATOM 0 H GLU A 29 3.637 0.687 5.567 1.00 0.00 H new ATOM 0 HA GLU A 29 6.262 0.701 6.329 1.00 0.00 H new ATOM 0 HB2 GLU A 29 3.799 0.470 8.111 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.366 1.067 8.620 1.00 0.00 H new ATOM 0 HG2 GLU A 29 5.185 2.961 7.059 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.656 2.348 6.460 1.00 0.00 H new ATOM 421 N ILE A 30 4.766 -2.014 7.493 1.00 0.00 N ATOM 422 CA ILE A 30 5.024 -3.352 8.017 1.00 0.00 C ATOM 423 C ILE A 30 5.938 -4.149 7.091 1.00 0.00 C ATOM 424 O ILE A 30 6.874 -4.808 7.547 1.00 0.00 O ATOM 425 CB ILE A 30 3.713 -4.134 8.237 1.00 0.00 C ATOM 426 CG1 ILE A 30 2.897 -3.487 9.359 1.00 0.00 C ATOM 427 CG2 ILE A 30 4.012 -5.593 8.559 1.00 0.00 C ATOM 428 CD1 ILE A 30 1.526 -4.102 9.548 1.00 0.00 C ATOM 0 H ILE A 30 3.778 -1.787 7.385 1.00 0.00 H new ATOM 0 HA ILE A 30 5.523 -3.220 8.977 1.00 0.00 H new ATOM 0 HB ILE A 30 3.126 -4.102 7.319 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.453 -3.567 10.293 1.00 0.00 H new ATOM 0 HG13 ILE A 30 2.782 -2.424 9.146 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.076 -6.131 8.711 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.559 -6.044 7.731 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.615 -5.649 9.465 1.00 0.00 H new ATOM 0 HD11 ILE A 30 1.007 -3.592 10.360 1.00 0.00 H new ATOM 0 HD12 ILE A 30 0.951 -3.998 8.628 1.00 0.00 H new ATOM 0 HD13 ILE A 30 1.632 -5.159 9.793 1.00 0.00 H new ATOM 440 N ALA A 31 5.668 -4.084 5.792 1.00 0.00 N ATOM 441 CA ALA A 31 6.468 -4.810 4.816 1.00 0.00 C ATOM 442 C ALA A 31 7.754 -4.059 4.473 1.00 0.00 C ATOM 443 O ALA A 31 8.311 -4.231 3.389 1.00 0.00 O ATOM 444 CB ALA A 31 5.654 -5.073 3.558 1.00 0.00 C ATOM 0 H ALA A 31 4.904 -3.538 5.393 1.00 0.00 H new ATOM 0 HA ALA A 31 6.752 -5.764 5.261 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.264 -5.616 2.837 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.776 -5.667 3.811 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.338 -4.124 3.124 1.00 0.00 H new ATOM 450 N GLN A 32 8.217 -3.228 5.404 1.00 0.00 N ATOM 451 CA GLN A 32 9.440 -2.454 5.208 1.00 0.00 C ATOM 452 C GLN A 32 9.366 -1.617 3.933 1.00 0.00 C ATOM 453 O GLN A 32 10.273 -1.655 3.100 1.00 0.00 O ATOM 454 CB GLN A 32 10.655 -3.383 5.160 1.00 0.00 C ATOM 455 CG GLN A 32 10.840 -4.207 6.424 1.00 0.00 C ATOM 456 CD GLN A 32 12.063 -5.100 6.363 1.00 0.00 C ATOM 457 OE1 GLN A 32 11.987 -6.246 5.921 1.00 0.00 O ATOM 458 NE2 GLN A 32 13.199 -4.578 6.809 1.00 0.00 N ATOM 0 H GLN A 32 7.762 -3.073 6.304 1.00 0.00 H new ATOM 0 HA GLN A 32 9.546 -1.774 6.053 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.554 -4.056 4.309 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.552 -2.787 4.990 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.925 -3.538 7.280 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.954 -4.821 6.586 1.00 0.00 H new ATOM 0 HE21 GLN A 32 13.216 -3.623 7.167 1.00 0.00 H new ATOM 0 HE22 GLN A 32 14.055 -5.132 6.794 1.00 0.00 H new ATOM 467 N ASN A 33 8.281 -0.863 3.791 1.00 0.00 N ATOM 468 CA ASN A 33 8.081 -0.009 2.623 1.00 0.00 C ATOM 469 C ASN A 33 8.129 -0.823 1.331 1.00 0.00 C ATOM 470 O ASN A 33 8.959 -0.574 0.455 1.00 0.00 O ATOM 471 CB ASN A 33 9.135 1.101 2.589 1.00 0.00 C ATOM 472 CG ASN A 33 8.892 2.104 1.476 1.00 0.00 C ATOM 473 OD1 ASN A 33 7.624 2.332 1.149 1.00 0.00 O flip ATOM 474 ND2 ASN A 33 9.832 2.669 0.919 1.00 0.00 N flip ATOM 0 H ASN A 33 7.523 -0.825 4.473 1.00 0.00 H new ATOM 0 HA ASN A 33 7.093 0.444 2.702 1.00 0.00 H new ATOM 0 HB2 ASN A 33 9.140 1.621 3.547 1.00 0.00 H new ATOM 0 HB3 ASN A 33 10.122 0.656 2.463 1.00 0.00 H new ATOM 0 HD21 ASN A 33 10.790 2.464 1.202 1.00 0.00 H new ATOM 0 HD22 ASN A 33 9.653 3.343 0.174 1.00 0.00 H new ATOM 481 N ASN A 34 7.235 -1.801 1.222 1.00 0.00 N ATOM 482 CA ASN A 34 7.162 -2.647 0.036 1.00 0.00 C ATOM 483 C ASN A 34 5.762 -2.614 -0.565 1.00 0.00 C ATOM 484 O ASN A 34 4.767 -2.765 0.143 1.00 0.00 O ATOM 485 CB ASN A 34 7.552 -4.086 0.373 1.00 0.00 C ATOM 486 CG ASN A 34 9.055 -4.277 0.466 1.00 0.00 C ATOM 487 OD1 ASN A 34 9.802 -3.523 -0.333 1.00 0.00 O flip ATOM 488 ND2 ASN A 34 9.540 -5.100 1.242 1.00 0.00 N flip ATOM 0 H ASN A 34 6.550 -2.027 1.943 1.00 0.00 H new ATOM 0 HA ASN A 34 7.867 -2.257 -0.698 1.00 0.00 H new ATOM 0 HB2 ASN A 34 7.094 -4.370 1.320 1.00 0.00 H new ATOM 0 HB3 ASN A 34 7.151 -4.755 -0.388 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.930 -5.659 1.839 1.00 0.00 H new ATOM 0 HD22 ASN A 34 10.552 -5.223 1.288 1.00 0.00 H new ATOM 495 N VAL A 35 5.696 -2.414 -1.877 1.00 0.00 N ATOM 496 CA VAL A 35 4.419 -2.352 -2.581 1.00 0.00 C ATOM 497 C VAL A 35 3.989 -3.731 -3.071 1.00 0.00 C ATOM 498 O VAL A 35 2.805 -4.057 -3.057 1.00 0.00 O ATOM 499 CB VAL A 35 4.471 -1.372 -3.776 1.00 0.00 C ATOM 500 CG1 VAL A 35 5.817 -1.445 -4.470 1.00 0.00 C ATOM 501 CG2 VAL A 35 3.345 -1.646 -4.764 1.00 0.00 C ATOM 0 H VAL A 35 6.513 -2.292 -2.476 1.00 0.00 H new ATOM 0 HA VAL A 35 3.684 -1.985 -1.864 1.00 0.00 H new ATOM 0 HB VAL A 35 4.337 -0.363 -3.385 1.00 0.00 H new ATOM 0 HG11 VAL A 35 5.833 -0.748 -5.308 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.605 -1.182 -3.764 1.00 0.00 H new ATOM 0 HG13 VAL A 35 5.982 -2.458 -4.838 1.00 0.00 H new ATOM 0 HG21 VAL A 35 3.409 -0.941 -5.593 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.435 -2.663 -5.145 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.384 -1.530 -4.262 1.00 0.00 H new ATOM 511 N GLU A 36 4.955 -4.536 -3.502 1.00 0.00 N ATOM 512 CA GLU A 36 4.664 -5.875 -4.004 1.00 0.00 C ATOM 513 C GLU A 36 3.971 -6.727 -2.946 1.00 0.00 C ATOM 514 O GLU A 36 2.830 -7.152 -3.131 1.00 0.00 O ATOM 515 CB GLU A 36 5.948 -6.557 -4.470 1.00 0.00 C ATOM 516 CG GLU A 36 6.676 -5.794 -5.564 1.00 0.00 C ATOM 517 CD GLU A 36 7.845 -6.570 -6.138 1.00 0.00 C ATOM 518 OE1 GLU A 36 8.963 -6.447 -5.592 1.00 0.00 O ATOM 519 OE2 GLU A 36 7.645 -7.301 -7.130 1.00 0.00 O ATOM 0 H GLU A 36 5.944 -4.286 -3.514 1.00 0.00 H new ATOM 0 HA GLU A 36 3.986 -5.773 -4.851 1.00 0.00 H new ATOM 0 HB2 GLU A 36 6.616 -6.679 -3.617 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.708 -7.557 -4.833 1.00 0.00 H new ATOM 0 HG2 GLU A 36 5.975 -5.556 -6.364 1.00 0.00 H new ATOM 0 HG3 GLU A 36 7.036 -4.846 -5.163 1.00 0.00 H new ATOM 526 N VAL A 37 4.664 -6.981 -1.839 1.00 0.00 N ATOM 527 CA VAL A 37 4.101 -7.783 -0.757 1.00 0.00 C ATOM 528 C VAL A 37 2.779 -7.189 -0.283 1.00 0.00 C ATOM 529 O VAL A 37 1.805 -7.909 -0.048 1.00 0.00 O ATOM 530 CB VAL A 37 5.070 -7.880 0.440 1.00 0.00 C ATOM 531 CG1 VAL A 37 4.497 -8.783 1.521 1.00 0.00 C ATOM 532 CG2 VAL A 37 6.434 -8.380 -0.012 1.00 0.00 C ATOM 0 H VAL A 37 5.612 -6.645 -1.668 1.00 0.00 H new ATOM 0 HA VAL A 37 3.933 -8.785 -1.152 1.00 0.00 H new ATOM 0 HB VAL A 37 5.196 -6.882 0.860 1.00 0.00 H new ATOM 0 HG11 VAL A 37 5.195 -8.839 2.356 1.00 0.00 H new ATOM 0 HG12 VAL A 37 3.547 -8.377 1.868 1.00 0.00 H new ATOM 0 HG13 VAL A 37 4.338 -9.782 1.114 1.00 0.00 H new ATOM 0 HG21 VAL A 37 7.102 -8.441 0.847 1.00 0.00 H new ATOM 0 HG22 VAL A 37 6.329 -9.368 -0.461 1.00 0.00 H new ATOM 0 HG23 VAL A 37 6.849 -7.690 -0.746 1.00 0.00 H new ATOM 542 N ALA A 38 2.752 -5.868 -0.146 1.00 0.00 N ATOM 543 CA ALA A 38 1.554 -5.173 0.287 1.00 0.00 C ATOM 544 C ALA A 38 0.418 -5.403 -0.699 1.00 0.00 C ATOM 545 O ALA A 38 -0.737 -5.542 -0.304 1.00 0.00 O ATOM 546 CB ALA A 38 1.839 -3.687 0.432 1.00 0.00 C ATOM 0 H ALA A 38 3.550 -5.259 -0.330 1.00 0.00 H new ATOM 0 HA ALA A 38 1.250 -5.569 1.256 1.00 0.00 H new ATOM 0 HB1 ALA A 38 0.934 -3.173 0.757 1.00 0.00 H new ATOM 0 HB2 ALA A 38 2.627 -3.538 1.171 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.161 -3.283 -0.528 1.00 0.00 H new ATOM 552 N ARG A 39 0.761 -5.456 -1.982 1.00 0.00 N ATOM 553 CA ARG A 39 -0.225 -5.667 -3.037 1.00 0.00 C ATOM 554 C ARG A 39 -0.880 -7.036 -2.910 1.00 0.00 C ATOM 555 O ARG A 39 -2.085 -7.177 -3.116 1.00 0.00 O ATOM 556 CB ARG A 39 0.424 -5.525 -4.416 1.00 0.00 C ATOM 557 CG ARG A 39 0.482 -4.091 -4.917 1.00 0.00 C ATOM 558 CD ARG A 39 1.287 -3.988 -6.199 1.00 0.00 C ATOM 559 NE ARG A 39 0.699 -4.774 -7.281 1.00 0.00 N ATOM 560 CZ ARG A 39 1.409 -5.526 -8.118 1.00 0.00 C ATOM 561 NH1 ARG A 39 2.728 -5.597 -7.995 1.00 0.00 N ATOM 562 NH2 ARG A 39 0.798 -6.210 -9.077 1.00 0.00 N ATOM 0 H ARG A 39 1.719 -5.355 -2.318 1.00 0.00 H new ATOM 0 HA ARG A 39 -0.996 -4.905 -2.928 1.00 0.00 H new ATOM 0 HB2 ARG A 39 1.436 -5.928 -4.375 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -0.131 -6.129 -5.133 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -0.529 -3.722 -5.089 1.00 0.00 H new ATOM 0 HG3 ARG A 39 0.928 -3.454 -4.153 1.00 0.00 H new ATOM 0 HD2 ARG A 39 1.351 -2.943 -6.504 1.00 0.00 H new ATOM 0 HD3 ARG A 39 2.306 -4.329 -6.015 1.00 0.00 H new ATOM 0 HE ARG A 39 -0.313 -4.745 -7.402 1.00 0.00 H new ATOM 0 HH11 ARG A 39 3.200 -5.074 -7.257 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.270 -6.174 -8.638 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -0.216 -6.159 -9.173 1.00 0.00 H new ATOM 0 HH22 ARG A 39 1.343 -6.786 -9.719 1.00 0.00 H new ATOM 576 N SER A 40 -0.081 -8.046 -2.575 1.00 0.00 N ATOM 577 CA SER A 40 -0.600 -9.399 -2.423 1.00 0.00 C ATOM 578 C SER A 40 -1.635 -9.447 -1.304 1.00 0.00 C ATOM 579 O SER A 40 -2.718 -10.006 -1.473 1.00 0.00 O ATOM 580 CB SER A 40 0.534 -10.386 -2.136 1.00 0.00 C ATOM 581 OG SER A 40 1.052 -10.207 -0.830 1.00 0.00 O ATOM 0 H SER A 40 0.920 -7.953 -2.405 1.00 0.00 H new ATOM 0 HA SER A 40 -1.079 -9.688 -3.358 1.00 0.00 H new ATOM 0 HB2 SER A 40 0.168 -11.407 -2.248 1.00 0.00 H new ATOM 0 HB3 SER A 40 1.331 -10.251 -2.868 1.00 0.00 H new ATOM 0 HG SER A 40 1.549 -9.363 -0.788 1.00 0.00 H new ATOM 587 N ILE A 41 -1.297 -8.854 -0.161 1.00 0.00 N ATOM 588 CA ILE A 41 -2.209 -8.829 0.977 1.00 0.00 C ATOM 589 C ILE A 41 -3.309 -7.783 0.784 1.00 0.00 C ATOM 590 O ILE A 41 -4.291 -7.757 1.527 1.00 0.00 O ATOM 591 CB ILE A 41 -1.465 -8.544 2.298 1.00 0.00 C ATOM 592 CG1 ILE A 41 -0.648 -7.255 2.183 1.00 0.00 C ATOM 593 CG2 ILE A 41 -0.569 -9.719 2.663 1.00 0.00 C ATOM 594 CD1 ILE A 41 -0.004 -6.825 3.483 1.00 0.00 C ATOM 0 H ILE A 41 -0.404 -8.388 0.000 1.00 0.00 H new ATOM 0 HA ILE A 41 -2.661 -9.819 1.035 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.200 -8.413 3.092 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.129 -7.394 1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.297 -6.455 1.827 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -0.050 -9.504 3.597 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -1.176 -10.616 2.783 1.00 0.00 H new ATOM 0 HG23 ILE A 41 0.162 -9.879 1.870 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.558 -5.905 3.324 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.777 -6.653 4.232 1.00 0.00 H new ATOM 0 HD13 ILE A 41 0.671 -7.607 3.831 1.00 0.00 H new ATOM 606 N LEU A 42 -3.134 -6.920 -0.216 1.00 0.00 N ATOM 607 CA LEU A 42 -4.109 -5.875 -0.510 1.00 0.00 C ATOM 608 C LEU A 42 -5.296 -6.434 -1.290 1.00 0.00 C ATOM 609 O LEU A 42 -6.450 -6.164 -0.959 1.00 0.00 O ATOM 610 CB LEU A 42 -3.430 -4.760 -1.315 1.00 0.00 C ATOM 611 CG LEU A 42 -4.079 -3.370 -1.239 1.00 0.00 C ATOM 612 CD1 LEU A 42 -5.341 -3.321 -2.083 1.00 0.00 C ATOM 613 CD2 LEU A 42 -4.389 -2.989 0.203 1.00 0.00 C ATOM 0 H LEU A 42 -2.324 -6.925 -0.836 1.00 0.00 H new ATOM 0 HA LEU A 42 -4.485 -5.474 0.431 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -2.398 -4.674 -0.976 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -3.398 -5.065 -2.361 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.368 -2.646 -1.636 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -5.785 -2.328 -2.016 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -5.093 -3.538 -3.122 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -6.052 -4.062 -1.718 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -4.848 -2.001 0.228 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -5.076 -3.719 0.633 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -3.466 -2.975 0.782 1.00 0.00 H new ATOM 625 N ARG A 43 -5.004 -7.214 -2.327 1.00 0.00 N ATOM 626 CA ARG A 43 -6.046 -7.799 -3.164 1.00 0.00 C ATOM 627 C ARG A 43 -6.454 -9.187 -2.672 1.00 0.00 C ATOM 628 O ARG A 43 -7.583 -9.388 -2.223 1.00 0.00 O ATOM 629 CB ARG A 43 -5.567 -7.882 -4.615 1.00 0.00 C ATOM 630 CG ARG A 43 -6.583 -8.495 -5.561 1.00 0.00 C ATOM 631 CD ARG A 43 -7.397 -7.419 -6.246 1.00 0.00 C ATOM 632 NE ARG A 43 -6.619 -6.690 -7.244 1.00 0.00 N ATOM 633 CZ ARG A 43 -7.139 -5.795 -8.076 1.00 0.00 C ATOM 634 NH1 ARG A 43 -8.436 -5.522 -8.034 1.00 0.00 N ATOM 635 NH2 ARG A 43 -6.363 -5.172 -8.951 1.00 0.00 N ATOM 0 H ARG A 43 -4.054 -7.455 -2.608 1.00 0.00 H new ATOM 0 HA ARG A 43 -6.921 -7.152 -3.104 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.318 -6.880 -4.964 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.649 -8.469 -4.652 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -6.071 -9.101 -6.308 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -7.245 -9.162 -5.009 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -8.265 -7.872 -6.725 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -7.773 -6.720 -5.499 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.619 -6.879 -7.306 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -9.036 -6.000 -7.362 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.833 -4.834 -8.674 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.365 -5.380 -8.986 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.764 -4.485 -9.589 1.00 0.00 H new ATOM 649 N GLU A 44 -5.530 -10.140 -2.768 1.00 0.00 N ATOM 650 CA GLU A 44 -5.793 -11.517 -2.351 1.00 0.00 C ATOM 651 C GLU A 44 -6.386 -11.577 -0.946 1.00 0.00 C ATOM 652 O GLU A 44 -7.561 -11.905 -0.773 1.00 0.00 O ATOM 653 CB GLU A 44 -4.508 -12.342 -2.404 1.00 0.00 C ATOM 654 CG GLU A 44 -3.885 -12.409 -3.789 1.00 0.00 C ATOM 655 CD GLU A 44 -2.600 -13.214 -3.810 1.00 0.00 C ATOM 656 OE1 GLU A 44 -2.679 -14.457 -3.907 1.00 0.00 O ATOM 657 OE2 GLU A 44 -1.514 -12.601 -3.730 1.00 0.00 O ATOM 0 H GLU A 44 -4.590 -9.984 -3.132 1.00 0.00 H new ATOM 0 HA GLU A 44 -6.523 -11.935 -3.044 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -3.784 -11.916 -1.709 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.722 -13.354 -2.061 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -4.599 -12.852 -4.484 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -3.682 -11.398 -4.142 1.00 0.00 H new ATOM 664 N PHE A 45 -5.569 -11.264 0.056 1.00 0.00 N ATOM 665 CA PHE A 45 -6.013 -11.293 1.446 1.00 0.00 C ATOM 666 C PHE A 45 -7.242 -10.409 1.650 1.00 0.00 C ATOM 667 O PHE A 45 -8.354 -10.910 1.819 1.00 0.00 O ATOM 668 CB PHE A 45 -4.882 -10.850 2.375 1.00 0.00 C ATOM 669 CG PHE A 45 -5.246 -10.892 3.832 1.00 0.00 C ATOM 670 CD1 PHE A 45 -5.380 -12.103 4.490 1.00 0.00 C ATOM 671 CD2 PHE A 45 -5.453 -9.720 4.541 1.00 0.00 C ATOM 672 CE1 PHE A 45 -5.715 -12.146 5.831 1.00 0.00 C ATOM 673 CE2 PHE A 45 -5.788 -9.755 5.882 1.00 0.00 C ATOM 674 CZ PHE A 45 -5.919 -10.970 6.528 1.00 0.00 C ATOM 0 H PHE A 45 -4.595 -10.987 -0.069 1.00 0.00 H new ATOM 0 HA PHE A 45 -6.289 -12.319 1.690 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -4.015 -11.489 2.208 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -4.585 -9.835 2.113 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -5.221 -13.025 3.950 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -5.352 -8.768 4.041 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -5.817 -13.097 6.333 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -5.947 -8.834 6.424 1.00 0.00 H new ATOM 0 HZ PHE A 45 -6.180 -11.000 7.575 1.00 0.00 H new ATOM 684 N ALA A 46 -7.035 -9.097 1.633 1.00 0.00 N ATOM 685 CA ALA A 46 -8.130 -8.151 1.820 1.00 0.00 C ATOM 686 C ALA A 46 -9.051 -8.127 0.604 1.00 0.00 C ATOM 687 O ALA A 46 -10.016 -8.920 0.580 1.00 0.00 O ATOM 688 CB ALA A 46 -7.582 -6.759 2.100 1.00 0.00 C ATOM 689 OXT ALA A 46 -8.801 -7.317 -0.314 1.00 0.00 O ATOM 0 H ALA A 46 -6.122 -8.665 1.492 1.00 0.00 H new ATOM 0 HA ALA A 46 -8.717 -8.478 2.678 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -8.410 -6.063 2.237 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -6.974 -6.783 3.004 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -6.970 -6.433 1.259 1.00 0.00 H new TER 695 ALA A 46