USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 18 TYR OH : rot -53:sc= -0.204 USER MOD Set 1.2: A 40 SER OG : rot 66:sc= 0.151 USER MOD Single : A 1 MET CE :methyl -160:sc= -0.0248 (180deg=-0.283) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0632 K(o=-0.063,f=-1.9!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 9 GLN : amide:sc= -0.105 X(o=-0.1,f=-0.28) USER MOD Single : A 10 LYS NZ :NH3+ -110:sc= -0.246 (180deg=-3.95!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.078 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.944 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.568 K(o=-0.57,f=-1.6) USER MOD Single : A 32 THR OG1 : rot 180:sc=-0.000609 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -55:sc= 0.055 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.115 1.400 -3.613 1.00 13.21 N ATOM 2 CA MET A 1 3.821 0.888 -2.279 1.00 64.45 C ATOM 3 C MET A 1 4.101 -0.610 -2.199 1.00 5.31 C ATOM 4 O MET A 1 4.837 -1.067 -1.325 1.00 12.31 O ATOM 5 CB MET A 1 2.363 1.166 -1.912 1.00 74.12 C ATOM 6 CG MET A 1 2.117 2.588 -1.434 1.00 71.22 C ATOM 7 SD MET A 1 2.437 2.793 0.328 1.00 12.04 S ATOM 8 CE MET A 1 1.018 1.955 1.030 1.00 71.21 C ATOM 0 H1 MET A 1 3.917 2.421 -3.644 1.00 13.21 H new ATOM 0 H2 MET A 1 5.117 1.234 -3.835 1.00 13.21 H new ATOM 0 H3 MET A 1 3.520 0.911 -4.312 1.00 13.21 H new ATOM 0 HA MET A 1 4.470 1.400 -1.569 1.00 64.45 H new ATOM 0 HB2 MET A 1 1.734 0.970 -2.781 1.00 74.12 H new ATOM 0 HB3 MET A 1 2.054 0.471 -1.131 1.00 74.12 H new ATOM 0 HG2 MET A 1 2.753 3.271 -1.997 1.00 71.22 H new ATOM 0 HG3 MET A 1 1.084 2.865 -1.647 1.00 71.22 H new ATOM 0 HE1 MET A 1 0.872 2.286 2.058 1.00 71.21 H new ATOM 0 HE2 MET A 1 0.130 2.190 0.444 1.00 71.21 H new ATOM 0 HE3 MET A 1 1.188 0.878 1.016 1.00 71.21 H new ATOM 18 N ASN A 2 3.510 -1.368 -3.116 1.00 71.12 N ATOM 19 CA ASN A 2 3.696 -2.814 -3.148 1.00 34.34 C ATOM 20 C ASN A 2 4.801 -3.200 -4.126 1.00 2.33 C ATOM 21 O ASN A 2 4.618 -4.072 -4.975 1.00 40.33 O ATOM 22 CB ASN A 2 2.389 -3.509 -3.538 1.00 2.32 C ATOM 23 CG ASN A 2 1.420 -3.612 -2.376 1.00 61.30 C ATOM 24 OD1 ASN A 2 1.781 -3.355 -1.227 1.00 70.44 O ATOM 25 ND2 ASN A 2 0.182 -3.991 -2.671 1.00 13.53 N ATOM 0 H ASN A 2 2.898 -1.005 -3.847 1.00 71.12 H new ATOM 0 HA ASN A 2 3.989 -3.139 -2.150 1.00 34.34 H new ATOM 0 HB2 ASN A 2 1.918 -2.960 -4.353 1.00 2.32 H new ATOM 0 HB3 ASN A 2 2.610 -4.508 -3.913 1.00 2.32 H new ATOM 0 HD21 ASN A 2 -0.514 -4.079 -1.931 1.00 13.53 H new ATOM 0 HD22 ASN A 2 -0.073 -4.194 -3.638 1.00 13.53 H new ATOM 32 N LYS A 3 5.950 -2.544 -4.000 1.00 20.14 N ATOM 33 CA LYS A 3 7.087 -2.818 -4.870 1.00 3.10 C ATOM 34 C LYS A 3 7.693 -4.183 -4.561 1.00 33.41 C ATOM 35 O LYS A 3 8.188 -4.869 -5.455 1.00 13.03 O ATOM 36 CB LYS A 3 8.151 -1.729 -4.711 1.00 71.05 C ATOM 37 CG LYS A 3 8.803 -1.711 -3.340 1.00 1.21 C ATOM 38 CD LYS A 3 9.196 -0.302 -2.928 1.00 22.00 C ATOM 39 CE LYS A 3 10.140 -0.313 -1.735 1.00 51.02 C ATOM 40 NZ LYS A 3 9.408 -0.494 -0.451 1.00 4.12 N ATOM 0 H LYS A 3 6.118 -1.818 -3.303 1.00 20.14 H new ATOM 0 HA LYS A 3 6.731 -2.823 -5.900 1.00 3.10 H new ATOM 0 HB2 LYS A 3 8.922 -1.872 -5.469 1.00 71.05 H new ATOM 0 HB3 LYS A 3 7.695 -0.757 -4.900 1.00 71.05 H new ATOM 0 HG2 LYS A 3 8.116 -2.128 -2.604 1.00 1.21 H new ATOM 0 HG3 LYS A 3 9.687 -2.349 -3.348 1.00 1.21 H new ATOM 0 HD2 LYS A 3 9.674 0.204 -3.767 1.00 22.00 H new ATOM 0 HD3 LYS A 3 8.301 0.269 -2.680 1.00 22.00 H new ATOM 0 HE2 LYS A 3 10.867 -1.116 -1.855 1.00 51.02 H new ATOM 0 HE3 LYS A 3 10.699 0.622 -1.706 1.00 51.02 H new ATOM 0 HZ1 LYS A 3 10.086 -0.496 0.338 1.00 4.12 H new ATOM 0 HZ2 LYS A 3 8.732 0.286 -0.324 1.00 4.12 H new ATOM 0 HZ3 LYS A 3 8.895 -1.398 -0.469 1.00 4.12 H new ATOM 54 N GLU A 4 7.648 -4.572 -3.290 1.00 52.23 N ATOM 55 CA GLU A 4 8.192 -5.856 -2.865 1.00 72.22 C ATOM 56 C GLU A 4 7.262 -6.999 -3.263 1.00 22.22 C ATOM 57 O GLU A 4 7.715 -8.083 -3.633 1.00 43.32 O ATOM 58 CB GLU A 4 8.411 -5.866 -1.351 1.00 24.11 C ATOM 59 CG GLU A 4 9.664 -5.127 -0.913 1.00 4.32 C ATOM 60 CD GLU A 4 10.131 -5.538 0.470 1.00 21.11 C ATOM 61 OE1 GLU A 4 11.027 -4.863 1.018 1.00 5.12 O ATOM 62 OE2 GLU A 4 9.601 -6.535 1.004 1.00 52.42 O ATOM 0 H GLU A 4 7.241 -4.016 -2.538 1.00 52.23 H new ATOM 0 HA GLU A 4 9.150 -5.999 -3.364 1.00 72.22 H new ATOM 0 HB2 GLU A 4 7.545 -5.417 -0.864 1.00 24.11 H new ATOM 0 HB3 GLU A 4 8.470 -6.899 -1.008 1.00 24.11 H new ATOM 0 HG2 GLU A 4 10.462 -5.314 -1.632 1.00 4.32 H new ATOM 0 HG3 GLU A 4 9.471 -4.054 -0.923 1.00 4.32 H new ATOM 69 N HIS A 5 5.959 -6.750 -3.183 1.00 0.54 N ATOM 70 CA HIS A 5 4.965 -7.757 -3.534 1.00 35.11 C ATOM 71 C HIS A 5 4.811 -7.864 -5.048 1.00 53.20 C ATOM 72 O HIS A 5 4.853 -8.959 -5.610 1.00 14.30 O ATOM 73 CB HIS A 5 3.617 -7.419 -2.895 1.00 42.42 C ATOM 74 CG HIS A 5 2.843 -8.623 -2.457 1.00 32.24 C ATOM 75 ND1 HIS A 5 3.224 -9.418 -1.397 1.00 24.43 N ATOM 76 CD2 HIS A 5 1.701 -9.166 -2.940 1.00 60.03 C ATOM 77 CE1 HIS A 5 2.352 -10.399 -1.248 1.00 71.24 C ATOM 78 NE2 HIS A 5 1.417 -10.269 -2.173 1.00 2.45 N ATOM 0 H HIS A 5 5.567 -5.859 -2.878 1.00 0.54 H new ATOM 0 HA HIS A 5 5.308 -8.719 -3.152 1.00 35.11 H new ATOM 0 HB2 HIS A 5 3.785 -6.772 -2.034 1.00 42.42 H new ATOM 0 HB3 HIS A 5 3.018 -6.852 -3.608 1.00 42.42 H new ATOM 0 HD2 HIS A 5 1.121 -8.800 -3.774 1.00 60.03 H new ATOM 0 HE1 HIS A 5 2.396 -11.175 -0.498 1.00 71.24 H new ATOM 0 HE2 HIS A 5 0.615 -10.887 -2.297 1.00 2.45 H new ATOM 86 N ILE A 6 4.632 -6.721 -5.702 1.00 11.13 N ATOM 87 CA ILE A 6 4.472 -6.687 -7.150 1.00 42.31 C ATOM 88 C ILE A 6 5.621 -7.408 -7.847 1.00 10.20 C ATOM 89 O ILE A 6 5.438 -8.016 -8.902 1.00 73.13 O ATOM 90 CB ILE A 6 4.396 -5.241 -7.674 1.00 55.51 C ATOM 91 CG1 ILE A 6 3.878 -5.223 -9.114 1.00 34.43 C ATOM 92 CG2 ILE A 6 5.760 -4.573 -7.588 1.00 60.13 C ATOM 93 CD1 ILE A 6 3.845 -3.841 -9.728 1.00 22.32 C ATOM 0 H ILE A 6 4.594 -5.807 -5.252 1.00 11.13 H new ATOM 0 HA ILE A 6 3.535 -7.197 -7.376 1.00 42.31 H new ATOM 0 HB ILE A 6 3.699 -4.681 -7.050 1.00 55.51 H new ATOM 0 HG12 ILE A 6 4.508 -5.869 -9.726 1.00 34.43 H new ATOM 0 HG13 ILE A 6 2.873 -5.645 -9.135 1.00 34.43 H new ATOM 0 HG21 ILE A 6 5.689 -3.552 -7.962 1.00 60.13 H new ATOM 0 HG22 ILE A 6 6.093 -4.557 -6.550 1.00 60.13 H new ATOM 0 HG23 ILE A 6 6.477 -5.131 -8.190 1.00 60.13 H new ATOM 0 HD11 ILE A 6 3.467 -3.905 -10.748 1.00 22.32 H new ATOM 0 HD12 ILE A 6 3.192 -3.197 -9.139 1.00 22.32 H new ATOM 0 HD13 ILE A 6 4.852 -3.424 -9.739 1.00 22.32 H new ATOM 105 N LEU A 7 6.805 -7.337 -7.250 1.00 24.44 N ATOM 106 CA LEU A 7 7.985 -7.985 -7.812 1.00 24.44 C ATOM 107 C LEU A 7 7.698 -9.446 -8.144 1.00 23.23 C ATOM 108 O LEU A 7 8.216 -9.984 -9.122 1.00 54.34 O ATOM 109 CB LEU A 7 9.157 -7.894 -6.832 1.00 52.11 C ATOM 110 CG LEU A 7 10.439 -7.263 -7.376 1.00 60.02 C ATOM 111 CD1 LEU A 7 10.264 -5.762 -7.549 1.00 72.32 C ATOM 112 CD2 LEU A 7 11.613 -7.562 -6.455 1.00 70.23 C ATOM 0 H LEU A 7 6.974 -6.837 -6.377 1.00 24.44 H new ATOM 0 HA LEU A 7 8.249 -7.467 -8.734 1.00 24.44 H new ATOM 0 HB2 LEU A 7 8.834 -7.321 -5.963 1.00 52.11 H new ATOM 0 HB3 LEU A 7 9.391 -8.899 -6.482 1.00 52.11 H new ATOM 0 HG LEU A 7 10.649 -7.698 -8.353 1.00 60.02 H new ATOM 0 HD11 LEU A 7 11.187 -5.330 -7.937 1.00 72.32 H new ATOM 0 HD12 LEU A 7 9.451 -5.569 -8.249 1.00 72.32 H new ATOM 0 HD13 LEU A 7 10.029 -5.310 -6.586 1.00 72.32 H new ATOM 0 HD21 LEU A 7 12.517 -7.105 -6.858 1.00 70.23 H new ATOM 0 HD22 LEU A 7 11.411 -7.155 -5.464 1.00 70.23 H new ATOM 0 HD23 LEU A 7 11.753 -8.641 -6.382 1.00 70.23 H new ATOM 124 N ALA A 8 6.869 -10.082 -7.323 1.00 74.22 N ATOM 125 CA ALA A 8 6.509 -11.479 -7.532 1.00 61.22 C ATOM 126 C ALA A 8 5.852 -11.679 -8.894 1.00 32.14 C ATOM 127 O ALA A 8 6.072 -12.693 -9.556 1.00 1.23 O ATOM 128 CB ALA A 8 5.585 -11.958 -6.422 1.00 61.14 C ATOM 0 H ALA A 8 6.434 -9.652 -6.507 1.00 74.22 H new ATOM 0 HA ALA A 8 7.424 -12.072 -7.509 1.00 61.22 H new ATOM 0 HB1 ALA A 8 5.324 -13.003 -6.591 1.00 61.14 H new ATOM 0 HB2 ALA A 8 6.090 -11.861 -5.461 1.00 61.14 H new ATOM 0 HB3 ALA A 8 4.678 -11.354 -6.418 1.00 61.14 H new ATOM 134 N GLN A 9 5.044 -10.707 -9.304 1.00 41.31 N ATOM 135 CA GLN A 9 4.354 -10.778 -10.587 1.00 11.15 C ATOM 136 C GLN A 9 5.350 -10.898 -11.735 1.00 22.20 C ATOM 137 O GLN A 9 5.141 -11.665 -12.675 1.00 71.21 O ATOM 138 CB GLN A 9 3.475 -9.542 -10.786 1.00 33.22 C ATOM 139 CG GLN A 9 2.470 -9.323 -9.666 1.00 21.30 C ATOM 140 CD GLN A 9 1.662 -10.568 -9.356 1.00 11.34 C ATOM 141 OE1 GLN A 9 1.198 -11.262 -10.260 1.00 73.22 O ATOM 142 NE2 GLN A 9 1.489 -10.857 -8.071 1.00 42.40 N ATOM 0 H GLN A 9 4.851 -9.862 -8.767 1.00 41.31 H new ATOM 0 HA GLN A 9 3.723 -11.667 -10.583 1.00 11.15 H new ATOM 0 HB2 GLN A 9 4.113 -8.662 -10.868 1.00 33.22 H new ATOM 0 HB3 GLN A 9 2.939 -9.636 -11.731 1.00 33.22 H new ATOM 0 HG2 GLN A 9 2.997 -9.003 -8.767 1.00 21.30 H new ATOM 0 HG3 GLN A 9 1.793 -8.515 -9.943 1.00 21.30 H new ATOM 0 HE21 GLN A 9 1.892 -10.254 -7.354 1.00 42.40 H new ATOM 0 HE22 GLN A 9 0.954 -11.682 -7.801 1.00 42.40 H new ATOM 151 N LYS A 10 6.435 -10.135 -11.653 1.00 71.20 N ATOM 152 CA LYS A 10 7.465 -10.156 -12.684 1.00 42.05 C ATOM 153 C LYS A 10 8.470 -11.274 -12.427 1.00 62.32 C ATOM 154 O LYS A 10 9.226 -11.658 -13.319 1.00 22.11 O ATOM 155 CB LYS A 10 8.189 -8.808 -12.739 1.00 34.51 C ATOM 156 CG LYS A 10 8.963 -8.482 -11.474 1.00 33.15 C ATOM 157 CD LYS A 10 10.136 -7.560 -11.760 1.00 22.32 C ATOM 158 CE LYS A 10 10.321 -6.533 -10.653 1.00 62.32 C ATOM 159 NZ LYS A 10 10.525 -5.162 -11.197 1.00 71.23 N ATOM 0 H LYS A 10 6.623 -9.494 -10.882 1.00 71.20 H new ATOM 0 HA LYS A 10 6.980 -10.341 -13.642 1.00 42.05 H new ATOM 0 HB2 LYS A 10 8.876 -8.808 -13.585 1.00 34.51 H new ATOM 0 HB3 LYS A 10 7.459 -8.020 -12.921 1.00 34.51 H new ATOM 0 HG2 LYS A 10 8.297 -8.012 -10.750 1.00 33.15 H new ATOM 0 HG3 LYS A 10 9.326 -9.404 -11.021 1.00 33.15 H new ATOM 0 HD2 LYS A 10 11.046 -8.150 -11.866 1.00 22.32 H new ATOM 0 HD3 LYS A 10 9.975 -7.049 -12.709 1.00 22.32 H new ATOM 0 HE2 LYS A 10 9.447 -6.539 -10.002 1.00 62.32 H new ATOM 0 HE3 LYS A 10 11.177 -6.811 -10.039 1.00 62.32 H new ATOM 0 HZ1 LYS A 10 11.508 -4.865 -11.031 1.00 71.23 H new ATOM 0 HZ2 LYS A 10 10.331 -5.161 -12.219 1.00 71.23 H new ATOM 0 HZ3 LYS A 10 9.879 -4.500 -10.722 1.00 71.23 H new ATOM 173 N GLU A 11 8.471 -11.793 -11.203 1.00 70.23 N ATOM 174 CA GLU A 11 9.383 -12.868 -10.831 1.00 21.14 C ATOM 175 C GLU A 11 8.750 -14.233 -11.088 1.00 41.42 C ATOM 176 O GLU A 11 9.324 -15.269 -10.753 1.00 50.11 O ATOM 177 CB GLU A 11 9.776 -12.746 -9.357 1.00 13.12 C ATOM 178 CG GLU A 11 11.009 -11.890 -9.125 1.00 5.14 C ATOM 179 CD GLU A 11 12.189 -12.694 -8.613 1.00 43.41 C ATOM 180 OE1 GLU A 11 13.169 -12.855 -9.370 1.00 44.33 O ATOM 181 OE2 GLU A 11 12.133 -13.161 -7.457 1.00 34.42 O ATOM 0 H GLU A 11 7.851 -11.487 -10.453 1.00 70.23 H new ATOM 0 HA GLU A 11 10.278 -12.780 -11.447 1.00 21.14 H new ATOM 0 HB2 GLU A 11 8.940 -12.322 -8.801 1.00 13.12 H new ATOM 0 HB3 GLU A 11 9.955 -13.743 -8.954 1.00 13.12 H new ATOM 0 HG2 GLU A 11 11.286 -11.398 -10.057 1.00 5.14 H new ATOM 0 HG3 GLU A 11 10.771 -11.104 -8.408 1.00 5.14 H new ATOM 188 N VAL A 12 7.563 -14.224 -11.685 1.00 74.25 N ATOM 189 CA VAL A 12 6.851 -15.460 -11.989 1.00 12.10 C ATOM 190 C VAL A 12 6.449 -15.516 -13.459 1.00 23.24 C ATOM 191 O VAL A 12 5.517 -16.229 -13.832 1.00 52.01 O ATOM 192 CB VAL A 12 5.590 -15.610 -11.118 1.00 14.34 C ATOM 193 CG1 VAL A 12 5.954 -15.581 -9.641 1.00 61.21 C ATOM 194 CG2 VAL A 12 4.582 -14.519 -11.448 1.00 11.14 C ATOM 0 H VAL A 12 7.074 -13.375 -11.968 1.00 74.25 H new ATOM 0 HA VAL A 12 7.535 -16.280 -11.771 1.00 12.10 H new ATOM 0 HB VAL A 12 5.132 -16.575 -11.336 1.00 14.34 H new ATOM 0 HG11 VAL A 12 5.050 -15.688 -9.041 1.00 61.21 H new ATOM 0 HG12 VAL A 12 6.637 -16.401 -9.418 1.00 61.21 H new ATOM 0 HG13 VAL A 12 6.436 -14.633 -9.404 1.00 61.21 H new ATOM 0 HG21 VAL A 12 3.697 -14.640 -10.823 1.00 11.14 H new ATOM 0 HG22 VAL A 12 5.028 -13.542 -11.260 1.00 11.14 H new ATOM 0 HG23 VAL A 12 4.298 -14.592 -12.498 1.00 11.14 H new ATOM 204 N LEU A 13 7.159 -14.761 -14.289 1.00 43.33 N ATOM 205 CA LEU A 13 6.878 -14.724 -15.720 1.00 71.42 C ATOM 206 C LEU A 13 8.171 -14.733 -16.530 1.00 34.22 C ATOM 207 O LEU A 13 9.250 -14.467 -16.000 1.00 62.41 O ATOM 208 CB LEU A 13 6.054 -13.483 -16.067 1.00 3.23 C ATOM 209 CG LEU A 13 6.453 -12.192 -15.351 1.00 42.43 C ATOM 210 CD1 LEU A 13 7.781 -11.675 -15.884 1.00 12.34 C ATOM 211 CD2 LEU A 13 5.367 -11.138 -15.508 1.00 11.50 C ATOM 0 H LEU A 13 7.934 -14.166 -13.996 1.00 43.33 H new ATOM 0 HA LEU A 13 6.305 -15.616 -15.975 1.00 71.42 H new ATOM 0 HB2 LEU A 13 6.122 -13.315 -17.142 1.00 3.23 H new ATOM 0 HB3 LEU A 13 5.008 -13.691 -15.842 1.00 3.23 H new ATOM 0 HG LEU A 13 6.570 -12.409 -14.289 1.00 42.43 H new ATOM 0 HD11 LEU A 13 8.049 -10.756 -15.363 1.00 12.34 H new ATOM 0 HD12 LEU A 13 8.555 -12.424 -15.720 1.00 12.34 H new ATOM 0 HD13 LEU A 13 7.691 -11.474 -16.952 1.00 12.34 H new ATOM 0 HD21 LEU A 13 5.668 -10.226 -14.992 1.00 11.50 H new ATOM 0 HD22 LEU A 13 5.218 -10.924 -16.566 1.00 11.50 H new ATOM 0 HD23 LEU A 13 4.436 -11.508 -15.078 1.00 11.50 H new ATOM 223 N THR A 14 8.054 -15.039 -17.818 1.00 51.14 N ATOM 224 CA THR A 14 9.212 -15.081 -18.702 1.00 23.32 C ATOM 225 C THR A 14 10.027 -13.797 -18.603 1.00 13.54 C ATOM 226 O THR A 14 9.545 -12.762 -18.141 1.00 51.33 O ATOM 227 CB THR A 14 8.793 -15.298 -20.168 1.00 51.11 C ATOM 228 OG1 THR A 14 7.426 -14.912 -20.349 1.00 10.31 O ATOM 229 CG2 THR A 14 8.972 -16.753 -20.573 1.00 33.54 C ATOM 0 H THR A 14 7.168 -15.262 -18.272 1.00 51.14 H new ATOM 0 HA THR A 14 9.825 -15.923 -18.379 1.00 23.32 H new ATOM 0 HB THR A 14 9.431 -14.681 -20.800 1.00 51.11 H new ATOM 0 HG1 THR A 14 7.168 -15.051 -21.284 1.00 10.31 H new ATOM 0 HG21 THR A 14 8.670 -16.881 -21.612 1.00 33.54 H new ATOM 0 HG22 THR A 14 10.019 -17.035 -20.462 1.00 33.54 H new ATOM 0 HG23 THR A 14 8.356 -17.387 -19.935 1.00 33.54 H new ATOM 237 N PRO A 15 11.291 -13.861 -19.046 1.00 0.32 N ATOM 238 CA PRO A 15 12.199 -12.710 -19.018 1.00 71.14 C ATOM 239 C PRO A 15 11.799 -11.632 -20.020 1.00 31.10 C ATOM 240 O PRO A 15 12.069 -10.449 -19.813 1.00 42.31 O ATOM 241 CB PRO A 15 13.552 -13.317 -19.398 1.00 1.24 C ATOM 242 CG PRO A 15 13.214 -14.532 -20.189 1.00 74.44 C ATOM 243 CD PRO A 15 11.931 -15.061 -19.608 1.00 65.45 C ATOM 0 HA PRO A 15 12.197 -12.212 -18.048 1.00 71.14 H new ATOM 0 HB2 PRO A 15 14.149 -12.618 -19.983 1.00 1.24 H new ATOM 0 HB3 PRO A 15 14.135 -13.571 -18.512 1.00 1.24 H new ATOM 0 HG2 PRO A 15 13.093 -14.289 -21.245 1.00 74.44 H new ATOM 0 HG3 PRO A 15 14.009 -15.275 -20.122 1.00 74.44 H new ATOM 0 HD2 PRO A 15 11.308 -15.529 -20.370 1.00 65.45 H new ATOM 0 HD3 PRO A 15 12.117 -15.813 -18.842 1.00 65.45 H new ATOM 251 N ILE A 16 11.154 -12.049 -21.104 1.00 40.44 N ATOM 252 CA ILE A 16 10.716 -11.118 -22.137 1.00 12.52 C ATOM 253 C ILE A 16 9.488 -10.335 -21.685 1.00 54.54 C ATOM 254 O ILE A 16 9.308 -9.175 -22.056 1.00 64.02 O ATOM 255 CB ILE A 16 10.390 -11.849 -23.453 1.00 12.45 C ATOM 256 CG1 ILE A 16 11.667 -12.080 -24.263 1.00 31.02 C ATOM 257 CG2 ILE A 16 9.378 -11.053 -24.264 1.00 2.12 C ATOM 258 CD1 ILE A 16 11.597 -13.289 -25.169 1.00 55.13 C ATOM 0 H ILE A 16 10.923 -13.025 -21.290 1.00 40.44 H new ATOM 0 HA ILE A 16 11.541 -10.427 -22.310 1.00 12.52 H new ATOM 0 HB ILE A 16 9.953 -12.819 -23.215 1.00 12.45 H new ATOM 0 HG12 ILE A 16 11.870 -11.195 -24.866 1.00 31.02 H new ATOM 0 HG13 ILE A 16 12.506 -12.198 -23.577 1.00 31.02 H new ATOM 0 HG21 ILE A 16 9.158 -11.582 -25.191 1.00 2.12 H new ATOM 0 HG22 ILE A 16 8.461 -10.935 -23.687 1.00 2.12 H new ATOM 0 HG23 ILE A 16 9.789 -10.071 -24.496 1.00 2.12 H new ATOM 0 HD11 ILE A 16 12.536 -13.391 -25.712 1.00 55.13 H new ATOM 0 HD12 ILE A 16 11.425 -14.183 -24.570 1.00 55.13 H new ATOM 0 HD13 ILE A 16 10.779 -13.165 -25.879 1.00 55.13 H new ATOM 270 N GLU A 17 8.646 -10.977 -20.882 1.00 14.55 N ATOM 271 CA GLU A 17 7.434 -10.339 -20.379 1.00 5.13 C ATOM 272 C GLU A 17 7.759 -9.373 -19.243 1.00 24.44 C ATOM 273 O GLU A 17 7.191 -8.285 -19.157 1.00 12.31 O ATOM 274 CB GLU A 17 6.438 -11.395 -19.896 1.00 22.21 C ATOM 275 CG GLU A 17 5.606 -12.002 -21.013 1.00 34.04 C ATOM 276 CD GLU A 17 4.239 -12.458 -20.540 1.00 20.34 C ATOM 277 OE1 GLU A 17 3.855 -13.604 -20.856 1.00 15.24 O ATOM 278 OE2 GLU A 17 3.554 -11.671 -19.854 1.00 44.31 O ATOM 0 H GLU A 17 8.780 -11.937 -20.566 1.00 14.55 H new ATOM 0 HA GLU A 17 6.986 -9.774 -21.196 1.00 5.13 H new ATOM 0 HB2 GLU A 17 6.983 -12.190 -19.387 1.00 22.21 H new ATOM 0 HB3 GLU A 17 5.771 -10.944 -19.161 1.00 22.21 H new ATOM 0 HG2 GLU A 17 5.485 -11.269 -21.810 1.00 34.04 H new ATOM 0 HG3 GLU A 17 6.141 -12.851 -21.439 1.00 34.04 H new ATOM 285 N TYR A 18 8.677 -9.781 -18.372 1.00 53.45 N ATOM 286 CA TYR A 18 9.076 -8.954 -17.240 1.00 32.04 C ATOM 287 C TYR A 18 9.579 -7.593 -17.709 1.00 42.51 C ATOM 288 O TYR A 18 9.366 -6.578 -17.046 1.00 73.04 O ATOM 289 CB TYR A 18 10.162 -9.659 -16.425 1.00 12.42 C ATOM 290 CG TYR A 18 11.387 -8.806 -16.185 1.00 24.23 C ATOM 291 CD1 TYR A 18 11.386 -7.810 -15.216 1.00 31.45 C ATOM 292 CD2 TYR A 18 12.546 -8.996 -16.927 1.00 42.22 C ATOM 293 CE1 TYR A 18 12.503 -7.029 -14.993 1.00 10.41 C ATOM 294 CE2 TYR A 18 13.668 -8.220 -16.710 1.00 44.24 C ATOM 295 CZ TYR A 18 13.642 -7.238 -15.743 1.00 12.55 C ATOM 296 OH TYR A 18 14.757 -6.462 -15.525 1.00 1.54 O ATOM 0 H TYR A 18 9.158 -10.679 -18.429 1.00 53.45 H new ATOM 0 HA TYR A 18 8.200 -8.799 -16.610 1.00 32.04 H new ATOM 0 HB2 TYR A 18 9.745 -9.961 -15.464 1.00 12.42 H new ATOM 0 HB3 TYR A 18 10.460 -10.570 -16.943 1.00 12.42 H new ATOM 0 HD1 TYR A 18 10.496 -7.644 -14.627 1.00 31.45 H new ATOM 0 HD2 TYR A 18 12.570 -9.763 -17.686 1.00 42.22 H new ATOM 0 HE1 TYR A 18 12.485 -6.259 -14.236 1.00 10.41 H new ATOM 0 HE2 TYR A 18 14.561 -8.382 -17.295 1.00 44.24 H new ATOM 0 HH TYR A 18 14.511 -5.515 -15.572 1.00 1.54 H new ATOM 306 N GLU A 19 10.248 -7.580 -18.858 1.00 23.22 N ATOM 307 CA GLU A 19 10.783 -6.344 -19.417 1.00 14.14 C ATOM 308 C GLU A 19 9.662 -5.350 -19.708 1.00 41.13 C ATOM 309 O GLU A 19 9.806 -4.149 -19.475 1.00 33.20 O ATOM 310 CB GLU A 19 11.568 -6.634 -20.697 1.00 73.54 C ATOM 311 CG GLU A 19 12.966 -7.173 -20.445 1.00 41.32 C ATOM 312 CD GLU A 19 13.362 -8.253 -21.433 1.00 45.42 C ATOM 313 OE1 GLU A 19 12.997 -8.132 -22.621 1.00 44.45 O ATOM 314 OE2 GLU A 19 14.037 -9.218 -21.019 1.00 30.23 O ATOM 0 H GLU A 19 10.432 -8.411 -19.420 1.00 23.22 H new ATOM 0 HA GLU A 19 11.455 -5.903 -18.681 1.00 14.14 H new ATOM 0 HB2 GLU A 19 11.013 -7.354 -21.298 1.00 73.54 H new ATOM 0 HB3 GLU A 19 11.641 -5.718 -21.284 1.00 73.54 H new ATOM 0 HG2 GLU A 19 13.683 -6.354 -20.501 1.00 41.32 H new ATOM 0 HG3 GLU A 19 13.020 -7.574 -19.433 1.00 41.32 H new ATOM 321 N HIS A 20 8.546 -5.859 -20.221 1.00 1.32 N ATOM 322 CA HIS A 20 7.400 -5.016 -20.545 1.00 22.41 C ATOM 323 C HIS A 20 6.500 -4.832 -19.327 1.00 74.32 C ATOM 324 O HIS A 20 5.705 -3.893 -19.266 1.00 64.34 O ATOM 325 CB HIS A 20 6.602 -5.627 -21.697 1.00 15.41 C ATOM 326 CG HIS A 20 6.944 -5.049 -23.036 1.00 3.14 C ATOM 327 ND1 HIS A 20 6.466 -3.832 -23.475 1.00 22.40 N ATOM 328 CD2 HIS A 20 7.725 -5.527 -24.033 1.00 34.22 C ATOM 329 CE1 HIS A 20 6.936 -3.588 -24.685 1.00 62.32 C ATOM 330 NE2 HIS A 20 7.703 -4.601 -25.047 1.00 30.34 N ATOM 0 H HIS A 20 8.411 -6.850 -20.421 1.00 1.32 H new ATOM 0 HA HIS A 20 7.773 -4.038 -20.850 1.00 22.41 H new ATOM 0 HB2 HIS A 20 6.777 -6.703 -21.719 1.00 15.41 H new ATOM 0 HB3 HIS A 20 5.538 -5.481 -21.509 1.00 15.41 H new ATOM 0 HD2 HIS A 20 8.265 -6.462 -24.031 1.00 34.22 H new ATOM 0 HE1 HIS A 20 6.729 -2.709 -25.278 1.00 62.32 H new ATOM 0 HE2 HIS A 20 8.198 -4.682 -25.935 1.00 30.34 H new ATOM 338 N TYR A 21 6.628 -5.734 -18.361 1.00 22.33 N ATOM 339 CA TYR A 21 5.824 -5.673 -17.146 1.00 73.22 C ATOM 340 C TYR A 21 5.950 -4.308 -16.477 1.00 42.10 C ATOM 341 O TYR A 21 5.001 -3.810 -15.872 1.00 0.41 O ATOM 342 CB TYR A 21 6.249 -6.773 -16.172 1.00 3.44 C ATOM 343 CG TYR A 21 6.286 -6.322 -14.729 1.00 3.22 C ATOM 344 CD1 TYR A 21 5.170 -6.449 -13.912 1.00 35.51 C ATOM 345 CD2 TYR A 21 7.437 -5.767 -14.183 1.00 22.32 C ATOM 346 CE1 TYR A 21 5.198 -6.038 -12.593 1.00 63.33 C ATOM 347 CE2 TYR A 21 7.476 -5.355 -12.865 1.00 14.10 C ATOM 348 CZ TYR A 21 6.354 -5.492 -12.074 1.00 73.24 C ATOM 349 OH TYR A 21 6.387 -5.081 -10.762 1.00 24.25 O ATOM 0 H TYR A 21 7.281 -6.517 -18.395 1.00 22.33 H new ATOM 0 HA TYR A 21 4.781 -5.826 -17.423 1.00 73.22 H new ATOM 0 HB2 TYR A 21 5.561 -7.614 -16.264 1.00 3.44 H new ATOM 0 HB3 TYR A 21 7.237 -7.137 -16.456 1.00 3.44 H new ATOM 0 HD1 TYR A 21 4.264 -6.877 -14.315 1.00 35.51 H new ATOM 0 HD2 TYR A 21 8.317 -5.656 -14.800 1.00 22.32 H new ATOM 0 HE1 TYR A 21 4.321 -6.143 -11.972 1.00 63.33 H new ATOM 0 HE2 TYR A 21 8.380 -4.928 -12.456 1.00 14.10 H new ATOM 0 HH TYR A 21 7.274 -4.721 -10.554 1.00 24.25 H new ATOM 359 N VAL A 22 7.131 -3.707 -16.591 1.00 74.42 N ATOM 360 CA VAL A 22 7.383 -2.399 -16.000 1.00 0.13 C ATOM 361 C VAL A 22 6.873 -1.280 -16.902 1.00 25.52 C ATOM 362 O VAL A 22 6.663 -0.153 -16.454 1.00 33.34 O ATOM 363 CB VAL A 22 8.885 -2.184 -15.732 1.00 54.04 C ATOM 364 CG1 VAL A 22 9.135 -0.786 -15.187 1.00 24.40 C ATOM 365 CG2 VAL A 22 9.411 -3.242 -14.774 1.00 44.42 C ATOM 0 H VAL A 22 7.928 -4.106 -17.087 1.00 74.42 H new ATOM 0 HA VAL A 22 6.845 -2.371 -15.053 1.00 0.13 H new ATOM 0 HB VAL A 22 9.423 -2.281 -16.675 1.00 54.04 H new ATOM 0 HG11 VAL A 22 10.201 -0.652 -15.004 1.00 24.40 H new ATOM 0 HG12 VAL A 22 8.796 -0.047 -15.913 1.00 24.40 H new ATOM 0 HG13 VAL A 22 8.587 -0.656 -14.254 1.00 24.40 H new ATOM 0 HG21 VAL A 22 10.473 -3.075 -14.596 1.00 44.42 H new ATOM 0 HG22 VAL A 22 8.870 -3.179 -13.830 1.00 44.42 H new ATOM 0 HG23 VAL A 22 9.267 -4.231 -15.209 1.00 44.42 H new ATOM 375 N LYS A 23 6.677 -1.599 -18.176 1.00 75.45 N ATOM 376 CA LYS A 23 6.190 -0.623 -19.144 1.00 15.14 C ATOM 377 C LYS A 23 4.869 -0.014 -18.684 1.00 11.32 C ATOM 378 O LYS A 23 4.645 1.189 -18.828 1.00 32.42 O ATOM 379 CB LYS A 23 6.011 -1.278 -20.515 1.00 61.11 C ATOM 380 CG LYS A 23 5.685 -0.291 -21.623 1.00 24.22 C ATOM 381 CD LYS A 23 6.745 0.792 -21.734 1.00 0.11 C ATOM 382 CE LYS A 23 7.273 0.912 -23.155 1.00 62.53 C ATOM 383 NZ LYS A 23 7.423 2.333 -23.574 1.00 22.24 N ATOM 0 H LYS A 23 6.848 -2.527 -18.563 1.00 75.45 H new ATOM 0 HA LYS A 23 6.930 0.173 -19.223 1.00 15.14 H new ATOM 0 HB2 LYS A 23 6.924 -1.814 -20.774 1.00 61.11 H new ATOM 0 HB3 LYS A 23 5.213 -2.018 -20.453 1.00 61.11 H new ATOM 0 HG2 LYS A 23 5.604 -0.821 -22.572 1.00 24.22 H new ATOM 0 HG3 LYS A 23 4.715 0.167 -21.430 1.00 24.22 H new ATOM 0 HD2 LYS A 23 6.325 1.747 -21.419 1.00 0.11 H new ATOM 0 HD3 LYS A 23 7.569 0.567 -21.057 1.00 0.11 H new ATOM 0 HE2 LYS A 23 8.237 0.408 -23.228 1.00 62.53 H new ATOM 0 HE3 LYS A 23 6.594 0.402 -23.839 1.00 62.53 H new ATOM 0 HZ1 LYS A 23 7.785 2.371 -24.548 1.00 22.24 H new ATOM 0 HZ2 LYS A 23 6.499 2.808 -23.529 1.00 22.24 H new ATOM 0 HZ3 LYS A 23 8.090 2.814 -22.938 1.00 22.24 H new ATOM 397 N HIS A 24 3.998 -0.850 -18.129 1.00 32.54 N ATOM 398 CA HIS A 24 2.700 -0.393 -17.646 1.00 32.25 C ATOM 399 C HIS A 24 2.850 0.398 -16.350 1.00 4.41 C ATOM 400 O HIS A 24 2.141 1.379 -16.123 1.00 52.44 O ATOM 401 CB HIS A 24 1.766 -1.584 -17.424 1.00 2.40 C ATOM 402 CG HIS A 24 0.813 -1.393 -16.284 1.00 62.43 C ATOM 403 ND1 HIS A 24 -0.052 -0.323 -16.197 1.00 73.55 N ATOM 404 CD2 HIS A 24 0.591 -2.145 -15.181 1.00 24.31 C ATOM 405 CE1 HIS A 24 -0.764 -0.425 -15.089 1.00 51.42 C ATOM 406 NE2 HIS A 24 -0.393 -1.522 -14.454 1.00 51.24 N ATOM 0 H HIS A 24 4.167 -1.848 -18.002 1.00 32.54 H new ATOM 0 HA HIS A 24 2.269 0.262 -18.403 1.00 32.25 H new ATOM 0 HB2 HIS A 24 1.197 -1.764 -18.336 1.00 2.40 H new ATOM 0 HB3 HIS A 24 2.365 -2.476 -17.241 1.00 2.40 H new ATOM 0 HD2 HIS A 24 1.094 -3.064 -14.921 1.00 24.31 H new ATOM 0 HE1 HIS A 24 -1.521 0.271 -14.758 1.00 51.42 H new ATOM 0 HE2 HIS A 24 -0.775 -1.852 -13.568 1.00 51.24 H new ATOM 414 N LEU A 25 3.778 -0.034 -15.503 1.00 34.14 N ATOM 415 CA LEU A 25 4.021 0.634 -14.229 1.00 20.34 C ATOM 416 C LEU A 25 4.223 2.132 -14.429 1.00 43.22 C ATOM 417 O LEU A 25 3.687 2.948 -13.679 1.00 32.43 O ATOM 418 CB LEU A 25 5.246 0.030 -13.540 1.00 21.22 C ATOM 419 CG LEU A 25 4.982 -1.174 -12.635 1.00 70.31 C ATOM 420 CD1 LEU A 25 3.777 -1.959 -13.130 1.00 21.53 C ATOM 421 CD2 LEU A 25 6.211 -2.068 -12.565 1.00 23.42 C ATOM 0 H LEU A 25 4.374 -0.843 -15.675 1.00 34.14 H new ATOM 0 HA LEU A 25 3.146 0.486 -13.596 1.00 20.34 H new ATOM 0 HB2 LEU A 25 5.960 -0.268 -14.308 1.00 21.22 H new ATOM 0 HB3 LEU A 25 5.724 0.808 -12.945 1.00 21.22 H new ATOM 0 HG LEU A 25 4.765 -0.809 -11.631 1.00 70.31 H new ATOM 0 HD11 LEU A 25 3.604 -2.812 -12.474 1.00 21.53 H new ATOM 0 HD12 LEU A 25 2.897 -1.315 -13.128 1.00 21.53 H new ATOM 0 HD13 LEU A 25 3.965 -2.313 -14.144 1.00 21.53 H new ATOM 0 HD21 LEU A 25 6.005 -2.920 -11.917 1.00 23.42 H new ATOM 0 HD22 LEU A 25 6.459 -2.425 -13.565 1.00 23.42 H new ATOM 0 HD23 LEU A 25 7.051 -1.501 -12.163 1.00 23.42 H new ATOM 433 N PHE A 26 4.999 2.488 -15.448 1.00 11.22 N ATOM 434 CA PHE A 26 5.271 3.889 -15.748 1.00 61.14 C ATOM 435 C PHE A 26 3.980 4.703 -15.763 1.00 64.33 C ATOM 436 O PHE A 26 3.979 5.890 -15.438 1.00 52.24 O ATOM 437 CB PHE A 26 5.982 4.014 -17.098 1.00 11.35 C ATOM 438 CG PHE A 26 7.309 3.313 -17.143 1.00 63.22 C ATOM 439 CD1 PHE A 26 7.551 2.319 -18.078 1.00 51.10 C ATOM 440 CD2 PHE A 26 8.315 3.647 -16.251 1.00 22.22 C ATOM 441 CE1 PHE A 26 8.771 1.672 -18.123 1.00 64.20 C ATOM 442 CE2 PHE A 26 9.538 3.003 -16.291 1.00 53.43 C ATOM 443 CZ PHE A 26 9.766 2.014 -17.228 1.00 33.13 C ATOM 0 H PHE A 26 5.450 1.826 -16.079 1.00 11.22 H new ATOM 0 HA PHE A 26 5.919 4.283 -14.965 1.00 61.14 H new ATOM 0 HB2 PHE A 26 5.338 3.607 -17.878 1.00 11.35 H new ATOM 0 HB3 PHE A 26 6.130 5.070 -17.326 1.00 11.35 H new ATOM 0 HD1 PHE A 26 6.777 2.047 -18.780 1.00 51.10 H new ATOM 0 HD2 PHE A 26 8.142 4.419 -15.516 1.00 22.22 H new ATOM 0 HE1 PHE A 26 8.946 0.900 -18.857 1.00 64.20 H new ATOM 0 HE2 PHE A 26 10.314 3.273 -15.590 1.00 53.43 H new ATOM 0 HZ PHE A 26 10.720 1.509 -17.261 1.00 33.13 H new ATOM 453 N ASP A 27 2.884 4.055 -16.143 1.00 44.32 N ATOM 454 CA ASP A 27 1.586 4.717 -16.201 1.00 4.44 C ATOM 455 C ASP A 27 1.307 5.478 -14.908 1.00 52.22 C ATOM 456 O ASP A 27 0.959 6.659 -14.935 1.00 1.14 O ATOM 457 CB ASP A 27 0.479 3.694 -16.454 1.00 74.23 C ATOM 458 CG ASP A 27 -0.861 4.347 -16.731 1.00 50.34 C ATOM 459 OD1 ASP A 27 -0.876 5.426 -17.360 1.00 55.51 O ATOM 460 OD2 ASP A 27 -1.894 3.779 -16.320 1.00 51.14 O ATOM 0 H ASP A 27 2.869 3.072 -16.415 1.00 44.32 H new ATOM 0 HA ASP A 27 1.605 5.430 -17.025 1.00 4.44 H new ATOM 0 HB2 ASP A 27 0.756 3.066 -17.301 1.00 74.23 H new ATOM 0 HB3 ASP A 27 0.388 3.039 -15.587 1.00 74.23 H new ATOM 465 N ILE A 28 1.460 4.794 -13.780 1.00 20.42 N ATOM 466 CA ILE A 28 1.224 5.405 -12.478 1.00 1.02 C ATOM 467 C ILE A 28 2.535 5.829 -11.824 1.00 53.31 C ATOM 468 O ILE A 28 2.572 6.777 -11.041 1.00 15.05 O ATOM 469 CB ILE A 28 0.479 4.445 -11.532 1.00 13.12 C ATOM 470 CG1 ILE A 28 1.422 3.347 -11.036 1.00 45.44 C ATOM 471 CG2 ILE A 28 -0.726 3.838 -12.235 1.00 31.11 C ATOM 472 CD1 ILE A 28 0.736 2.296 -10.193 1.00 23.02 C ATOM 0 H ILE A 28 1.747 3.816 -13.741 1.00 20.42 H new ATOM 0 HA ILE A 28 0.605 6.285 -12.650 1.00 1.02 H new ATOM 0 HB ILE A 28 0.126 5.010 -10.670 1.00 13.12 H new ATOM 0 HG12 ILE A 28 1.888 2.864 -11.895 1.00 45.44 H new ATOM 0 HG13 ILE A 28 2.222 3.803 -10.453 1.00 45.44 H new ATOM 0 HG21 ILE A 28 -1.242 3.162 -11.554 1.00 31.11 H new ATOM 0 HG22 ILE A 28 -1.406 4.632 -12.542 1.00 31.11 H new ATOM 0 HG23 ILE A 28 -0.394 3.284 -13.113 1.00 31.11 H new ATOM 0 HD11 ILE A 28 1.465 1.550 -9.877 1.00 23.02 H new ATOM 0 HD12 ILE A 28 0.293 2.766 -9.315 1.00 23.02 H new ATOM 0 HD13 ILE A 28 -0.046 1.813 -10.779 1.00 23.02 H new ATOM 484 N GLY A 29 3.611 5.121 -12.154 1.00 12.14 N ATOM 485 CA GLY A 29 4.910 5.440 -11.591 1.00 51.30 C ATOM 486 C GLY A 29 5.305 4.497 -10.472 1.00 13.20 C ATOM 487 O GLY A 29 6.100 4.854 -9.603 1.00 73.12 O ATOM 0 H GLY A 29 3.606 4.332 -12.801 1.00 12.14 H new ATOM 0 HA2 GLY A 29 5.663 5.400 -12.378 1.00 51.30 H new ATOM 0 HA3 GLY A 29 4.897 6.462 -11.213 1.00 51.30 H new ATOM 491 N GLU A 30 4.746 3.291 -10.492 1.00 65.21 N ATOM 492 CA GLU A 30 5.044 2.295 -9.469 1.00 52.11 C ATOM 493 C GLU A 30 6.545 2.037 -9.381 1.00 3.41 C ATOM 494 O GLU A 30 7.185 2.372 -8.384 1.00 4.14 O ATOM 495 CB GLU A 30 4.308 0.988 -9.769 1.00 74.31 C ATOM 496 CG GLU A 30 3.426 0.510 -8.627 1.00 64.44 C ATOM 497 CD GLU A 30 4.220 -0.138 -7.509 1.00 43.53 C ATOM 498 OE1 GLU A 30 3.913 -1.296 -7.158 1.00 10.01 O ATOM 499 OE2 GLU A 30 5.148 0.514 -6.986 1.00 21.23 O ATOM 0 H GLU A 30 4.085 2.980 -11.204 1.00 65.21 H new ATOM 0 HA GLU A 30 4.703 2.684 -8.510 1.00 52.11 H new ATOM 0 HB2 GLU A 30 3.694 1.123 -10.659 1.00 74.31 H new ATOM 0 HB3 GLU A 30 5.039 0.214 -10.001 1.00 74.31 H new ATOM 0 HG2 GLU A 30 2.866 1.355 -8.227 1.00 64.44 H new ATOM 0 HG3 GLU A 30 2.696 -0.203 -9.010 1.00 64.44 H new ATOM 506 N ILE A 31 7.100 1.440 -10.430 1.00 53.13 N ATOM 507 CA ILE A 31 8.525 1.138 -10.472 1.00 30.11 C ATOM 508 C ILE A 31 9.240 2.001 -11.506 1.00 60.31 C ATOM 509 O ILE A 31 8.700 2.284 -12.576 1.00 33.10 O ATOM 510 CB ILE A 31 8.776 -0.347 -10.796 1.00 45.40 C ATOM 511 CG1 ILE A 31 7.883 -1.238 -9.932 1.00 35.41 C ATOM 512 CG2 ILE A 31 10.243 -0.694 -10.585 1.00 54.21 C ATOM 513 CD1 ILE A 31 8.141 -1.096 -8.448 1.00 75.13 C ATOM 0 H ILE A 31 6.584 1.156 -11.263 1.00 53.13 H new ATOM 0 HA ILE A 31 8.924 1.358 -9.482 1.00 30.11 H new ATOM 0 HB ILE A 31 8.528 -0.523 -11.843 1.00 45.40 H new ATOM 0 HG12 ILE A 31 6.839 -0.999 -10.135 1.00 35.41 H new ATOM 0 HG13 ILE A 31 8.034 -2.278 -10.221 1.00 35.41 H new ATOM 0 HG21 ILE A 31 10.405 -1.746 -10.818 1.00 54.21 H new ATOM 0 HG22 ILE A 31 10.860 -0.078 -11.239 1.00 54.21 H new ATOM 0 HG23 ILE A 31 10.516 -0.506 -9.547 1.00 54.21 H new ATOM 0 HD11 ILE A 31 7.472 -1.757 -7.897 1.00 75.13 H new ATOM 0 HD12 ILE A 31 9.175 -1.364 -8.231 1.00 75.13 H new ATOM 0 HD13 ILE A 31 7.962 -0.064 -8.145 1.00 75.13 H new ATOM 525 N THR A 32 10.461 2.415 -11.181 1.00 54.30 N ATOM 526 CA THR A 32 11.251 3.245 -12.081 1.00 50.23 C ATOM 527 C THR A 32 12.142 2.391 -12.977 1.00 15.44 C ATOM 528 O THR A 32 12.391 1.221 -12.687 1.00 44.10 O ATOM 529 CB THR A 32 12.130 4.241 -11.301 1.00 63.33 C ATOM 530 OG1 THR A 32 13.157 3.537 -10.593 1.00 14.02 O ATOM 531 CG2 THR A 32 11.294 5.049 -10.321 1.00 55.22 C ATOM 0 H THR A 32 10.924 2.189 -10.301 1.00 54.30 H new ATOM 0 HA THR A 32 10.546 3.801 -12.699 1.00 50.23 H new ATOM 0 HB THR A 32 12.586 4.926 -12.016 1.00 63.33 H new ATOM 0 HG1 THR A 32 13.713 4.177 -10.101 1.00 14.02 H new ATOM 0 HG21 THR A 32 11.937 5.745 -9.782 1.00 55.22 H new ATOM 0 HG22 THR A 32 10.532 5.606 -10.866 1.00 55.22 H new ATOM 0 HG23 THR A 32 10.813 4.376 -9.611 1.00 55.22 H new ATOM 539 N LYS A 33 12.619 2.984 -14.066 1.00 22.22 N ATOM 540 CA LYS A 33 13.485 2.279 -15.004 1.00 34.52 C ATOM 541 C LYS A 33 14.658 1.628 -14.278 1.00 72.20 C ATOM 542 O LYS A 33 15.166 0.592 -14.706 1.00 32.03 O ATOM 543 CB LYS A 33 14.004 3.242 -16.074 1.00 32.23 C ATOM 544 CG LYS A 33 12.978 3.572 -17.144 1.00 1.30 C ATOM 545 CD LYS A 33 12.198 4.829 -16.799 1.00 55.51 C ATOM 546 CE LYS A 33 13.111 6.040 -16.689 1.00 44.43 C ATOM 547 NZ LYS A 33 12.627 7.178 -17.520 1.00 63.40 N ATOM 0 H LYS A 33 12.421 3.951 -14.321 1.00 22.22 H new ATOM 0 HA LYS A 33 12.898 1.496 -15.483 1.00 34.52 H new ATOM 0 HB2 LYS A 33 14.326 4.166 -15.594 1.00 32.23 H new ATOM 0 HB3 LYS A 33 14.883 2.806 -16.548 1.00 32.23 H new ATOM 0 HG2 LYS A 33 13.480 3.706 -18.102 1.00 1.30 H new ATOM 0 HG3 LYS A 33 12.289 2.735 -17.259 1.00 1.30 H new ATOM 0 HD2 LYS A 33 11.442 5.010 -17.563 1.00 55.51 H new ATOM 0 HD3 LYS A 33 11.670 4.683 -15.857 1.00 55.51 H new ATOM 0 HE2 LYS A 33 13.175 6.353 -15.647 1.00 44.43 H new ATOM 0 HE3 LYS A 33 14.118 5.765 -17.002 1.00 44.43 H new ATOM 0 HZ1 LYS A 33 13.277 7.984 -17.417 1.00 63.40 H new ATOM 0 HZ2 LYS A 33 12.590 6.888 -18.518 1.00 63.40 H new ATOM 0 HZ3 LYS A 33 11.676 7.458 -17.205 1.00 63.40 H new ATOM 561 N GLU A 34 15.081 2.242 -13.178 1.00 5.12 N ATOM 562 CA GLU A 34 16.195 1.721 -12.393 1.00 74.32 C ATOM 563 C GLU A 34 16.031 0.224 -12.144 1.00 14.22 C ATOM 564 O GLU A 34 16.965 -0.555 -12.336 1.00 50.04 O ATOM 565 CB GLU A 34 16.299 2.463 -11.059 1.00 71.21 C ATOM 566 CG GLU A 34 16.502 3.961 -11.210 1.00 62.03 C ATOM 567 CD GLU A 34 17.967 4.347 -11.275 1.00 41.34 C ATOM 568 OE1 GLU A 34 18.593 4.480 -10.203 1.00 1.42 O ATOM 569 OE2 GLU A 34 18.487 4.517 -12.398 1.00 23.42 O ATOM 0 H GLU A 34 14.670 3.100 -12.810 1.00 5.12 H new ATOM 0 HA GLU A 34 17.112 1.879 -12.961 1.00 74.32 H new ATOM 0 HB2 GLU A 34 15.392 2.284 -10.482 1.00 71.21 H new ATOM 0 HB3 GLU A 34 17.128 2.048 -10.486 1.00 71.21 H new ATOM 0 HG2 GLU A 34 16.000 4.303 -12.115 1.00 62.03 H new ATOM 0 HG3 GLU A 34 16.032 4.474 -10.371 1.00 62.03 H new ATOM 576 N LEU A 35 14.837 -0.170 -11.714 1.00 23.53 N ATOM 577 CA LEU A 35 14.549 -1.574 -11.437 1.00 4.41 C ATOM 578 C LEU A 35 14.443 -2.373 -12.731 1.00 72.34 C ATOM 579 O LEU A 35 15.017 -3.456 -12.853 1.00 41.44 O ATOM 580 CB LEU A 35 13.251 -1.700 -10.637 1.00 64.25 C ATOM 581 CG LEU A 35 13.341 -2.492 -9.333 1.00 23.24 C ATOM 582 CD1 LEU A 35 14.163 -1.733 -8.303 1.00 12.44 C ATOM 583 CD2 LEU A 35 11.950 -2.791 -8.793 1.00 41.20 C ATOM 0 H LEU A 35 14.053 0.462 -11.550 1.00 23.53 H new ATOM 0 HA LEU A 35 15.372 -1.980 -10.848 1.00 4.41 H new ATOM 0 HB2 LEU A 35 12.891 -0.697 -10.406 1.00 64.25 H new ATOM 0 HB3 LEU A 35 12.500 -2.169 -11.273 1.00 64.25 H new ATOM 0 HG LEU A 35 13.840 -3.439 -9.539 1.00 23.24 H new ATOM 0 HD11 LEU A 35 14.216 -2.312 -7.381 1.00 12.44 H new ATOM 0 HD12 LEU A 35 15.170 -1.571 -8.688 1.00 12.44 H new ATOM 0 HD13 LEU A 35 13.693 -0.771 -8.100 1.00 12.44 H new ATOM 0 HD21 LEU A 35 12.034 -3.355 -7.864 1.00 41.20 H new ATOM 0 HD22 LEU A 35 11.425 -1.855 -8.603 1.00 41.20 H new ATOM 0 HD23 LEU A 35 11.394 -3.377 -9.525 1.00 41.20 H new ATOM 595 N TYR A 36 13.706 -1.833 -13.696 1.00 5.54 N ATOM 596 CA TYR A 36 13.525 -2.496 -14.981 1.00 55.44 C ATOM 597 C TYR A 36 14.869 -2.885 -15.589 1.00 32.14 C ATOM 598 O TYR A 36 15.011 -3.960 -16.171 1.00 71.53 O ATOM 599 CB TYR A 36 12.762 -1.585 -15.945 1.00 74.10 C ATOM 600 CG TYR A 36 12.943 -1.956 -17.400 1.00 13.33 C ATOM 601 CD1 TYR A 36 13.311 -1.001 -18.339 1.00 42.34 C ATOM 602 CD2 TYR A 36 12.744 -3.260 -17.835 1.00 24.23 C ATOM 603 CE1 TYR A 36 13.477 -1.334 -19.670 1.00 21.33 C ATOM 604 CE2 TYR A 36 12.910 -3.603 -19.163 1.00 35.24 C ATOM 605 CZ TYR A 36 13.276 -2.637 -20.076 1.00 53.12 C ATOM 606 OH TYR A 36 13.440 -2.974 -21.400 1.00 72.22 O ATOM 0 H TYR A 36 13.225 -0.938 -13.612 1.00 5.54 H new ATOM 0 HA TYR A 36 12.946 -3.404 -14.813 1.00 55.44 H new ATOM 0 HB2 TYR A 36 11.700 -1.618 -15.700 1.00 74.10 H new ATOM 0 HB3 TYR A 36 13.091 -0.557 -15.797 1.00 74.10 H new ATOM 0 HD1 TYR A 36 13.470 0.020 -18.024 1.00 42.34 H new ATOM 0 HD2 TYR A 36 12.455 -4.019 -17.123 1.00 24.23 H new ATOM 0 HE1 TYR A 36 13.762 -0.579 -20.388 1.00 21.33 H new ATOM 0 HE2 TYR A 36 12.754 -4.622 -19.484 1.00 35.24 H new ATOM 0 HH TYR A 36 13.262 -3.930 -21.519 1.00 72.22 H new ATOM 616 N ILE A 37 15.852 -2.003 -15.447 1.00 3.10 N ATOM 617 CA ILE A 37 17.186 -2.254 -15.979 1.00 73.14 C ATOM 618 C ILE A 37 18.023 -3.072 -15.002 1.00 73.40 C ATOM 619 O ILE A 37 18.714 -4.010 -15.397 1.00 22.52 O ATOM 620 CB ILE A 37 17.923 -0.939 -16.294 1.00 23.14 C ATOM 621 CG1 ILE A 37 17.285 -0.247 -17.499 1.00 42.55 C ATOM 622 CG2 ILE A 37 19.399 -1.208 -16.550 1.00 12.33 C ATOM 623 CD1 ILE A 37 16.724 1.122 -17.183 1.00 72.00 C ATOM 0 H ILE A 37 15.750 -1.108 -14.968 1.00 3.10 H new ATOM 0 HA ILE A 37 17.056 -2.818 -16.903 1.00 73.14 H new ATOM 0 HB ILE A 37 17.838 -0.277 -15.433 1.00 23.14 H new ATOM 0 HG12 ILE A 37 18.030 -0.152 -18.289 1.00 42.55 H new ATOM 0 HG13 ILE A 37 16.485 -0.877 -17.888 1.00 42.55 H new ATOM 0 HG21 ILE A 37 19.907 -0.269 -16.771 1.00 12.33 H new ATOM 0 HG22 ILE A 37 19.845 -1.662 -15.665 1.00 12.33 H new ATOM 0 HG23 ILE A 37 19.504 -1.886 -17.397 1.00 12.33 H new ATOM 0 HD11 ILE A 37 16.288 1.553 -18.084 1.00 72.00 H new ATOM 0 HD12 ILE A 37 15.956 1.032 -16.415 1.00 72.00 H new ATOM 0 HD13 ILE A 37 17.524 1.769 -16.822 1.00 72.00 H new ATOM 635 N GLU A 38 17.953 -2.711 -13.725 1.00 11.24 N ATOM 636 CA GLU A 38 18.704 -3.413 -12.691 1.00 0.14 C ATOM 637 C GLU A 38 18.460 -4.917 -12.767 1.00 73.34 C ATOM 638 O GLU A 38 19.397 -5.704 -12.909 1.00 2.33 O ATOM 639 CB GLU A 38 18.316 -2.892 -11.305 1.00 64.30 C ATOM 640 CG GLU A 38 18.998 -3.630 -10.165 1.00 2.20 C ATOM 641 CD GLU A 38 19.146 -2.774 -8.922 1.00 42.31 C ATOM 642 OE1 GLU A 38 20.200 -2.120 -8.775 1.00 22.23 O ATOM 643 OE2 GLU A 38 18.209 -2.757 -8.097 1.00 71.42 O ATOM 0 H GLU A 38 17.384 -1.937 -13.382 1.00 11.24 H new ATOM 0 HA GLU A 38 19.765 -3.226 -12.858 1.00 0.14 H new ATOM 0 HB2 GLU A 38 18.565 -1.833 -11.241 1.00 64.30 H new ATOM 0 HB3 GLU A 38 17.236 -2.973 -11.185 1.00 64.30 H new ATOM 0 HG2 GLU A 38 18.423 -4.523 -9.920 1.00 2.20 H new ATOM 0 HG3 GLU A 38 19.983 -3.964 -10.491 1.00 2.20 H new ATOM 650 N LEU A 39 17.194 -5.311 -12.673 1.00 4.43 N ATOM 651 CA LEU A 39 16.825 -6.721 -12.731 1.00 1.33 C ATOM 652 C LEU A 39 17.397 -7.383 -13.980 1.00 44.52 C ATOM 653 O LEU A 39 17.778 -8.553 -13.956 1.00 2.22 O ATOM 654 CB LEU A 39 15.303 -6.871 -12.712 1.00 51.20 C ATOM 655 CG LEU A 39 14.648 -6.893 -11.331 1.00 34.43 C ATOM 656 CD1 LEU A 39 14.962 -8.196 -10.612 1.00 20.30 C ATOM 657 CD2 LEU A 39 15.106 -5.702 -10.503 1.00 44.42 C ATOM 0 H LEU A 39 16.406 -4.674 -12.556 1.00 4.43 H new ATOM 0 HA LEU A 39 17.244 -7.217 -11.856 1.00 1.33 H new ATOM 0 HB2 LEU A 39 14.870 -6.051 -13.284 1.00 51.20 H new ATOM 0 HB3 LEU A 39 15.042 -7.794 -13.230 1.00 51.20 H new ATOM 0 HG LEU A 39 13.568 -6.825 -11.462 1.00 34.43 H new ATOM 0 HD11 LEU A 39 14.487 -8.194 -9.631 1.00 20.30 H new ATOM 0 HD12 LEU A 39 14.583 -9.034 -11.196 1.00 20.30 H new ATOM 0 HD13 LEU A 39 16.041 -8.295 -10.493 1.00 20.30 H new ATOM 0 HD21 LEU A 39 14.629 -5.735 -9.523 1.00 44.42 H new ATOM 0 HD22 LEU A 39 16.189 -5.738 -10.381 1.00 44.42 H new ATOM 0 HD23 LEU A 39 14.829 -4.778 -11.010 1.00 44.42 H new ATOM 669 N SER A 40 17.457 -6.625 -15.071 1.00 11.34 N ATOM 670 CA SER A 40 17.982 -7.138 -16.331 1.00 35.04 C ATOM 671 C SER A 40 19.506 -7.186 -16.305 1.00 22.33 C ATOM 672 O SER A 40 20.175 -6.251 -16.743 1.00 44.20 O ATOM 673 CB SER A 40 17.507 -6.269 -17.497 1.00 2.22 C ATOM 674 OG SER A 40 16.410 -6.867 -18.165 1.00 42.23 O ATOM 0 H SER A 40 17.148 -5.653 -15.107 1.00 11.34 H new ATOM 0 HA SER A 40 17.607 -8.152 -16.467 1.00 35.04 H new ATOM 0 HB2 SER A 40 17.219 -5.285 -17.127 1.00 2.22 H new ATOM 0 HB3 SER A 40 18.326 -6.118 -18.200 1.00 2.22 H new ATOM 0 HG SER A 40 15.635 -6.890 -17.566 1.00 42.23 H new ATOM 680 N SER A 41 20.048 -8.284 -15.788 1.00 25.25 N ATOM 681 CA SER A 41 21.494 -8.454 -15.700 1.00 61.41 C ATOM 682 C SER A 41 21.965 -9.581 -16.615 1.00 53.34 C ATOM 683 O SER A 41 22.854 -10.354 -16.259 1.00 71.24 O ATOM 684 CB SER A 41 21.908 -8.748 -14.257 1.00 31.21 C ATOM 685 OG SER A 41 23.286 -8.486 -14.058 1.00 42.31 O ATOM 0 H SER A 41 19.508 -9.069 -15.424 1.00 25.25 H new ATOM 0 HA SER A 41 21.964 -7.525 -16.023 1.00 61.41 H new ATOM 0 HB2 SER A 41 21.316 -8.138 -13.574 1.00 31.21 H new ATOM 0 HB3 SER A 41 21.695 -9.790 -14.019 1.00 31.21 H new ATOM 0 HG SER A 41 23.813 -8.995 -14.709 1.00 42.31 H new ATOM 691 N ASP A 42 21.362 -9.666 -17.796 1.00 14.11 N ATOM 692 CA ASP A 42 21.718 -10.696 -18.764 1.00 65.42 C ATOM 693 C ASP A 42 23.007 -10.332 -19.495 1.00 21.40 C ATOM 694 O ASP A 42 24.019 -11.024 -19.373 1.00 3.21 O ATOM 695 CB ASP A 42 20.585 -10.894 -19.772 1.00 33.34 C ATOM 696 CG ASP A 42 20.572 -12.291 -20.362 1.00 11.42 C ATOM 697 OD1 ASP A 42 20.175 -13.234 -19.646 1.00 71.10 O ATOM 698 OD2 ASP A 42 20.958 -12.440 -21.540 1.00 0.12 O ATOM 0 H ASP A 42 20.624 -9.033 -18.106 1.00 14.11 H new ATOM 0 HA ASP A 42 21.878 -11.628 -18.222 1.00 65.42 H new ATOM 0 HB2 ASP A 42 19.630 -10.700 -19.283 1.00 33.34 H new ATOM 0 HB3 ASP A 42 20.686 -10.164 -20.575 1.00 33.34 H new ATOM 703 N LEU A 43 22.963 -9.244 -20.255 1.00 73.03 N ATOM 704 CA LEU A 43 24.127 -8.788 -21.007 1.00 74.14 C ATOM 705 C LEU A 43 24.636 -7.456 -20.467 1.00 42.33 C ATOM 706 O LEU A 43 23.900 -6.471 -20.421 1.00 13.33 O ATOM 707 CB LEU A 43 23.778 -8.651 -22.491 1.00 2.55 C ATOM 708 CG LEU A 43 22.546 -7.805 -22.815 1.00 20.21 C ATOM 709 CD1 LEU A 43 22.835 -6.863 -23.973 1.00 51.02 C ATOM 710 CD2 LEU A 43 21.356 -8.698 -23.135 1.00 61.13 C ATOM 0 H LEU A 43 22.134 -8.661 -20.367 1.00 73.03 H new ATOM 0 HA LEU A 43 24.917 -9.530 -20.893 1.00 74.14 H new ATOM 0 HB2 LEU A 43 24.636 -8.220 -23.007 1.00 2.55 H new ATOM 0 HB3 LEU A 43 23.627 -9.649 -22.902 1.00 2.55 H new ATOM 0 HG LEU A 43 22.300 -7.205 -21.939 1.00 20.21 H new ATOM 0 HD11 LEU A 43 21.947 -6.269 -24.189 1.00 51.02 H new ATOM 0 HD12 LEU A 43 23.658 -6.200 -23.706 1.00 51.02 H new ATOM 0 HD13 LEU A 43 23.107 -7.443 -24.855 1.00 51.02 H new ATOM 0 HD21 LEU A 43 20.488 -8.080 -23.363 1.00 61.13 H new ATOM 0 HD22 LEU A 43 21.592 -9.324 -23.996 1.00 61.13 H new ATOM 0 HD23 LEU A 43 21.135 -9.331 -22.276 1.00 61.13 H new TER 722 LEU A 43