USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 325 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 -111:sc= -0.471 USER MOD Set 1.2: A 40 SER OG : rot 97:sc= 0.24 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=-0.11) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -171:sc= 0.101 (180deg=-0.16) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0262 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot 110:sc= -1.32 USER MOD Single : A 23 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0143) USER MOD Single : A 24 HIS : no HD1:sc= -0.399 K(o=-0.4,f=-1.3) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.509 USER MOD Single : A 33 LYS NZ :NH3+ -124:sc= 1.24 (180deg=-0.394) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 32 N LYS A 3 5.672 -2.174 -4.320 1.00 3.12 N ATOM 33 CA LYS A 3 6.915 -2.271 -5.076 1.00 42.21 C ATOM 34 C LYS A 3 7.681 -3.537 -4.705 1.00 13.11 C ATOM 35 O LYS A 3 8.319 -4.158 -5.554 1.00 4.51 O ATOM 36 CB LYS A 3 7.789 -1.041 -4.821 1.00 12.42 C ATOM 37 CG LYS A 3 8.309 -0.390 -6.091 1.00 2.02 C ATOM 38 CD LYS A 3 9.803 -0.614 -6.260 1.00 54.53 C ATOM 39 CE LYS A 3 10.481 0.599 -6.880 1.00 32.30 C ATOM 40 NZ LYS A 3 11.237 1.389 -5.869 1.00 32.51 N ATOM 0 HA LYS A 3 6.663 -2.317 -6.135 1.00 42.21 H new ATOM 0 HB2 LYS A 3 7.213 -0.308 -4.256 1.00 12.42 H new ATOM 0 HB3 LYS A 3 8.635 -1.330 -4.198 1.00 12.42 H new ATOM 0 HG2 LYS A 3 7.779 -0.796 -6.953 1.00 2.02 H new ATOM 0 HG3 LYS A 3 8.101 0.680 -6.064 1.00 2.02 H new ATOM 0 HD2 LYS A 3 10.252 -0.827 -5.290 1.00 54.53 H new ATOM 0 HD3 LYS A 3 9.972 -1.488 -6.889 1.00 54.53 H new ATOM 0 HE2 LYS A 3 11.160 0.272 -7.668 1.00 32.30 H new ATOM 0 HE3 LYS A 3 9.730 1.234 -7.350 1.00 32.30 H new ATOM 0 HZ1 LYS A 3 11.684 2.207 -6.331 1.00 32.51 H new ATOM 0 HZ2 LYS A 3 10.585 1.722 -5.131 1.00 32.51 H new ATOM 0 HZ3 LYS A 3 11.971 0.791 -5.439 1.00 32.51 H new ATOM 54 N GLU A 4 7.610 -3.914 -3.432 1.00 70.11 N ATOM 55 CA GLU A 4 8.296 -5.107 -2.950 1.00 45.03 C ATOM 56 C GLU A 4 7.477 -6.361 -3.242 1.00 25.11 C ATOM 57 O GLU A 4 8.027 -7.413 -3.571 1.00 3.14 O ATOM 58 CB GLU A 4 8.564 -4.997 -1.448 1.00 14.12 C ATOM 59 CG GLU A 4 9.757 -4.121 -1.104 1.00 54.12 C ATOM 60 CD GLU A 4 10.445 -4.549 0.178 1.00 54.54 C ATOM 61 OE1 GLU A 4 9.766 -5.133 1.048 1.00 72.21 O ATOM 62 OE2 GLU A 4 11.661 -4.299 0.311 1.00 53.31 O ATOM 0 H GLU A 4 7.085 -3.411 -2.717 1.00 70.11 H new ATOM 0 HA GLU A 4 9.247 -5.185 -3.476 1.00 45.03 H new ATOM 0 HB2 GLU A 4 7.677 -4.596 -0.958 1.00 14.12 H new ATOM 0 HB3 GLU A 4 8.729 -5.995 -1.043 1.00 14.12 H new ATOM 0 HG2 GLU A 4 10.474 -4.152 -1.924 1.00 54.12 H new ATOM 0 HG3 GLU A 4 9.427 -3.087 -1.007 1.00 54.12 H new ATOM 69 N HIS A 5 6.159 -6.242 -3.119 1.00 3.15 N ATOM 70 CA HIS A 5 5.263 -7.365 -3.369 1.00 23.44 C ATOM 71 C HIS A 5 5.110 -7.615 -4.866 1.00 31.21 C ATOM 72 O HIS A 5 5.152 -8.758 -5.321 1.00 74.44 O ATOM 73 CB HIS A 5 3.894 -7.103 -2.741 1.00 2.24 C ATOM 74 CG HIS A 5 3.055 -8.335 -2.597 1.00 53.13 C ATOM 75 ND1 HIS A 5 3.486 -9.467 -1.939 1.00 62.22 N ATOM 76 CD2 HIS A 5 1.802 -8.608 -3.030 1.00 53.34 C ATOM 77 CE1 HIS A 5 2.536 -10.384 -1.975 1.00 54.23 C ATOM 78 NE2 HIS A 5 1.502 -9.887 -2.631 1.00 64.14 N ATOM 0 H HIS A 5 5.688 -5.379 -2.848 1.00 3.15 H new ATOM 0 HA HIS A 5 5.699 -8.254 -2.913 1.00 23.44 H new ATOM 0 HB2 HIS A 5 4.034 -6.652 -1.759 1.00 2.24 H new ATOM 0 HB3 HIS A 5 3.357 -6.377 -3.351 1.00 2.24 H new ATOM 0 HD2 HIS A 5 1.158 -7.943 -3.586 1.00 53.34 H new ATOM 0 HE1 HIS A 5 2.594 -11.372 -1.542 1.00 54.23 H new ATOM 0 HE2 HIS A 5 0.624 -10.374 -2.811 1.00 64.14 H new ATOM 86 N ILE A 6 4.932 -6.539 -5.625 1.00 32.30 N ATOM 87 CA ILE A 6 4.773 -6.643 -7.070 1.00 54.42 C ATOM 88 C ILE A 6 5.959 -7.361 -7.704 1.00 32.30 C ATOM 89 O ILE A 6 5.805 -8.089 -8.686 1.00 25.54 O ATOM 90 CB ILE A 6 4.621 -5.255 -7.720 1.00 54.24 C ATOM 91 CG1 ILE A 6 4.117 -5.394 -9.159 1.00 3.34 C ATOM 92 CG2 ILE A 6 5.945 -4.506 -7.687 1.00 34.23 C ATOM 93 CD1 ILE A 6 3.991 -4.073 -9.885 1.00 13.23 C ATOM 0 H ILE A 6 4.894 -5.586 -5.264 1.00 32.30 H new ATOM 0 HA ILE A 6 3.866 -7.220 -7.247 1.00 54.42 H new ATOM 0 HB ILE A 6 3.888 -4.682 -7.152 1.00 54.24 H new ATOM 0 HG12 ILE A 6 4.798 -6.040 -9.713 1.00 3.34 H new ATOM 0 HG13 ILE A 6 3.145 -5.888 -9.149 1.00 3.34 H new ATOM 0 HG21 ILE A 6 5.821 -3.527 -8.150 1.00 34.23 H new ATOM 0 HG22 ILE A 6 6.266 -4.380 -6.653 1.00 34.23 H new ATOM 0 HG23 ILE A 6 6.698 -5.073 -8.234 1.00 34.23 H new ATOM 0 HD11 ILE A 6 3.629 -4.248 -10.898 1.00 13.23 H new ATOM 0 HD12 ILE A 6 3.288 -3.432 -9.354 1.00 13.23 H new ATOM 0 HD13 ILE A 6 4.965 -3.586 -9.927 1.00 13.23 H new ATOM 105 N LEU A 7 7.141 -7.154 -7.136 1.00 5.32 N ATOM 106 CA LEU A 7 8.355 -7.783 -7.644 1.00 24.53 C ATOM 107 C LEU A 7 8.192 -9.298 -7.720 1.00 60.11 C ATOM 108 O LEU A 7 8.788 -9.954 -8.574 1.00 20.23 O ATOM 109 CB LEU A 7 9.547 -7.432 -6.752 1.00 24.03 C ATOM 110 CG LEU A 7 10.906 -7.966 -7.206 1.00 43.12 C ATOM 111 CD1 LEU A 7 11.794 -6.827 -7.684 1.00 24.52 C ATOM 112 CD2 LEU A 7 11.581 -8.735 -6.080 1.00 2.34 C ATOM 0 H LEU A 7 7.285 -6.555 -6.323 1.00 5.32 H new ATOM 0 HA LEU A 7 8.537 -7.404 -8.650 1.00 24.53 H new ATOM 0 HB2 LEU A 7 9.612 -6.346 -6.678 1.00 24.03 H new ATOM 0 HB3 LEU A 7 9.348 -7.809 -5.749 1.00 24.03 H new ATOM 0 HG LEU A 7 10.746 -8.650 -8.040 1.00 43.12 H new ATOM 0 HD11 LEU A 7 12.757 -7.226 -8.003 1.00 24.52 H new ATOM 0 HD12 LEU A 7 11.316 -6.320 -8.522 1.00 24.52 H new ATOM 0 HD13 LEU A 7 11.947 -6.118 -6.870 1.00 24.52 H new ATOM 0 HD21 LEU A 7 12.547 -9.107 -6.422 1.00 2.34 H new ATOM 0 HD22 LEU A 7 11.728 -8.074 -5.226 1.00 2.34 H new ATOM 0 HD23 LEU A 7 10.952 -9.575 -5.785 1.00 2.34 H new ATOM 124 N ALA A 8 7.379 -9.846 -6.823 1.00 72.43 N ATOM 125 CA ALA A 8 7.134 -11.283 -6.792 1.00 15.10 C ATOM 126 C ALA A 8 6.480 -11.757 -8.086 1.00 10.43 C ATOM 127 O ALA A 8 6.730 -12.870 -8.546 1.00 31.33 O ATOM 128 CB ALA A 8 6.264 -11.644 -5.596 1.00 44.14 C ATOM 0 H ALA A 8 6.879 -9.317 -6.108 1.00 72.43 H new ATOM 0 HA ALA A 8 8.095 -11.788 -6.695 1.00 15.10 H new ATOM 0 HB1 ALA A 8 6.089 -12.720 -5.585 1.00 44.14 H new ATOM 0 HB2 ALA A 8 6.769 -11.349 -4.676 1.00 44.14 H new ATOM 0 HB3 ALA A 8 5.310 -11.122 -5.669 1.00 44.14 H new ATOM 134 N GLN A 9 5.642 -10.904 -8.667 1.00 1.03 N ATOM 135 CA GLN A 9 4.952 -11.237 -9.907 1.00 72.40 C ATOM 136 C GLN A 9 5.940 -11.372 -11.061 1.00 22.23 C ATOM 137 O GLN A 9 6.026 -12.421 -11.699 1.00 63.24 O ATOM 138 CB GLN A 9 3.907 -10.170 -10.237 1.00 2.21 C ATOM 139 CG GLN A 9 2.906 -9.932 -9.118 1.00 3.32 C ATOM 140 CD GLN A 9 1.826 -10.994 -9.065 1.00 24.32 C ATOM 141 OE1 GLN A 9 0.883 -10.977 -9.856 1.00 31.02 O ATOM 142 NE2 GLN A 9 1.959 -11.928 -8.130 1.00 2.45 N ATOM 0 H GLN A 9 5.425 -9.978 -8.299 1.00 1.03 H new ATOM 0 HA GLN A 9 4.451 -12.195 -9.768 1.00 72.40 H new ATOM 0 HB2 GLN A 9 4.416 -9.233 -10.464 1.00 2.21 H new ATOM 0 HB3 GLN A 9 3.369 -10.466 -11.137 1.00 2.21 H new ATOM 0 HG2 GLN A 9 3.433 -9.907 -8.164 1.00 3.32 H new ATOM 0 HG3 GLN A 9 2.443 -8.955 -9.252 1.00 3.32 H new ATOM 0 HE21 GLN A 9 2.757 -11.904 -7.495 1.00 2.45 H new ATOM 0 HE22 GLN A 9 1.263 -12.669 -8.047 1.00 2.45 H new ATOM 151 N LYS A 10 6.685 -10.303 -11.323 1.00 73.43 N ATOM 152 CA LYS A 10 7.668 -10.301 -12.399 1.00 64.35 C ATOM 153 C LYS A 10 8.661 -11.448 -12.232 1.00 54.30 C ATOM 154 O LYS A 10 9.262 -11.906 -13.203 1.00 32.33 O ATOM 155 CB LYS A 10 8.416 -8.966 -12.432 1.00 61.42 C ATOM 156 CG LYS A 10 8.921 -8.518 -11.071 1.00 74.34 C ATOM 157 CD LYS A 10 9.765 -7.260 -11.177 1.00 2.44 C ATOM 158 CE LYS A 10 11.218 -7.532 -10.818 1.00 41.24 C ATOM 159 NZ LYS A 10 11.912 -8.319 -11.875 1.00 51.22 N ATOM 0 H LYS A 10 6.626 -9.427 -10.804 1.00 73.43 H new ATOM 0 HA LYS A 10 7.138 -10.437 -13.342 1.00 64.35 H new ATOM 0 HB2 LYS A 10 9.262 -9.050 -13.115 1.00 61.42 H new ATOM 0 HB3 LYS A 10 7.755 -8.199 -12.836 1.00 61.42 H new ATOM 0 HG2 LYS A 10 8.074 -8.335 -10.410 1.00 74.34 H new ATOM 0 HG3 LYS A 10 9.511 -9.316 -10.620 1.00 74.34 H new ATOM 0 HD2 LYS A 10 9.707 -6.866 -12.192 1.00 2.44 H new ATOM 0 HD3 LYS A 10 9.363 -6.494 -10.514 1.00 2.44 H new ATOM 0 HE2 LYS A 10 11.739 -6.586 -10.669 1.00 41.24 H new ATOM 0 HE3 LYS A 10 11.264 -8.073 -9.873 1.00 41.24 H new ATOM 0 HZ1 LYS A 10 12.848 -8.614 -11.530 1.00 51.22 H new ATOM 0 HZ2 LYS A 10 11.348 -9.161 -12.108 1.00 51.22 H new ATOM 0 HZ3 LYS A 10 12.026 -7.732 -12.726 1.00 51.22 H new ATOM 173 N GLU A 11 8.825 -11.906 -10.995 1.00 60.21 N ATOM 174 CA GLU A 11 9.744 -13.000 -10.702 1.00 41.24 C ATOM 175 C GLU A 11 9.230 -14.313 -11.284 1.00 35.41 C ATOM 176 O GLU A 11 10.004 -15.232 -11.553 1.00 11.10 O ATOM 177 CB GLU A 11 9.940 -13.140 -9.191 1.00 70.34 C ATOM 178 CG GLU A 11 11.370 -12.897 -8.738 1.00 14.13 C ATOM 179 CD GLU A 11 12.368 -13.786 -9.454 1.00 1.44 C ATOM 180 OE1 GLU A 11 12.460 -14.979 -9.098 1.00 64.41 O ATOM 181 OE2 GLU A 11 13.057 -13.288 -10.368 1.00 60.04 O ATOM 0 H GLU A 11 8.334 -11.537 -10.180 1.00 60.21 H new ATOM 0 HA GLU A 11 10.703 -12.769 -11.165 1.00 41.24 H new ATOM 0 HB2 GLU A 11 9.282 -12.437 -8.681 1.00 70.34 H new ATOM 0 HB3 GLU A 11 9.636 -14.141 -8.885 1.00 70.34 H new ATOM 0 HG2 GLU A 11 11.630 -11.853 -8.911 1.00 14.13 H new ATOM 0 HG3 GLU A 11 11.441 -13.069 -7.664 1.00 14.13 H new ATOM 188 N VAL A 12 7.917 -14.395 -11.475 1.00 35.22 N ATOM 189 CA VAL A 12 7.297 -15.595 -12.025 1.00 22.24 C ATOM 190 C VAL A 12 7.095 -15.469 -13.530 1.00 52.43 C ATOM 191 O VAL A 12 7.419 -16.382 -14.291 1.00 3.15 O ATOM 192 CB VAL A 12 5.939 -15.882 -11.357 1.00 51.24 C ATOM 193 CG1 VAL A 12 5.467 -17.290 -11.689 1.00 5.53 C ATOM 194 CG2 VAL A 12 6.032 -15.682 -9.852 1.00 64.42 C ATOM 0 H VAL A 12 7.262 -13.644 -11.257 1.00 35.22 H new ATOM 0 HA VAL A 12 7.975 -16.423 -11.821 1.00 22.24 H new ATOM 0 HB VAL A 12 5.205 -15.177 -11.749 1.00 51.24 H new ATOM 0 HG11 VAL A 12 4.506 -17.474 -11.208 1.00 5.53 H new ATOM 0 HG12 VAL A 12 5.358 -17.392 -12.769 1.00 5.53 H new ATOM 0 HG13 VAL A 12 6.198 -18.013 -11.328 1.00 5.53 H new ATOM 0 HG21 VAL A 12 5.063 -15.889 -9.397 1.00 64.42 H new ATOM 0 HG22 VAL A 12 6.779 -16.361 -9.440 1.00 64.42 H new ATOM 0 HG23 VAL A 12 6.320 -14.653 -9.639 1.00 64.42 H new ATOM 204 N LEU A 13 6.557 -14.331 -13.956 1.00 1.24 N ATOM 205 CA LEU A 13 6.311 -14.083 -15.372 1.00 64.21 C ATOM 206 C LEU A 13 7.562 -14.364 -16.199 1.00 1.51 C ATOM 207 O LEU A 13 8.682 -14.315 -15.688 1.00 73.11 O ATOM 208 CB LEU A 13 5.858 -12.638 -15.586 1.00 71.03 C ATOM 209 CG LEU A 13 4.368 -12.365 -15.380 1.00 12.54 C ATOM 210 CD1 LEU A 13 3.929 -12.815 -13.995 1.00 24.12 C ATOM 211 CD2 LEU A 13 4.063 -10.887 -15.583 1.00 64.51 C ATOM 0 H LEU A 13 6.283 -13.565 -13.340 1.00 1.24 H new ATOM 0 HA LEU A 13 5.521 -14.757 -15.702 1.00 64.21 H new ATOM 0 HB2 LEU A 13 6.422 -11.997 -14.908 1.00 71.03 H new ATOM 0 HB3 LEU A 13 6.125 -12.341 -16.600 1.00 71.03 H new ATOM 0 HG LEU A 13 3.808 -12.937 -16.120 1.00 12.54 H new ATOM 0 HD11 LEU A 13 2.866 -12.613 -13.867 1.00 24.12 H new ATOM 0 HD12 LEU A 13 4.111 -13.884 -13.885 1.00 24.12 H new ATOM 0 HD13 LEU A 13 4.496 -12.271 -13.239 1.00 24.12 H new ATOM 0 HD21 LEU A 13 2.998 -10.711 -15.432 1.00 64.51 H new ATOM 0 HD22 LEU A 13 4.633 -10.296 -14.866 1.00 64.51 H new ATOM 0 HD23 LEU A 13 4.339 -10.594 -16.596 1.00 64.51 H new ATOM 223 N THR A 14 7.365 -14.655 -17.481 1.00 31.21 N ATOM 224 CA THR A 14 8.476 -14.942 -18.379 1.00 62.12 C ATOM 225 C THR A 14 9.473 -13.789 -18.407 1.00 12.04 C ATOM 226 O THR A 14 9.168 -12.664 -18.010 1.00 42.11 O ATOM 227 CB THR A 14 7.984 -15.214 -19.813 1.00 74.21 C ATOM 228 OG1 THR A 14 6.687 -14.637 -20.003 1.00 70.25 O ATOM 229 CG2 THR A 14 7.925 -16.709 -20.091 1.00 11.33 C ATOM 0 H THR A 14 6.446 -14.698 -17.921 1.00 31.21 H new ATOM 0 HA THR A 14 8.968 -15.836 -17.996 1.00 62.12 H new ATOM 0 HB THR A 14 8.690 -14.759 -20.508 1.00 74.21 H new ATOM 0 HG1 THR A 14 6.382 -14.813 -20.918 1.00 70.25 H new ATOM 0 HG21 THR A 14 7.575 -16.876 -21.110 1.00 11.33 H new ATOM 0 HG22 THR A 14 8.919 -17.140 -19.974 1.00 11.33 H new ATOM 0 HG23 THR A 14 7.239 -17.183 -19.389 1.00 11.33 H new ATOM 237 N PRO A 15 10.693 -14.072 -18.886 1.00 41.21 N ATOM 238 CA PRO A 15 11.759 -13.070 -18.978 1.00 3.01 C ATOM 239 C PRO A 15 11.476 -12.018 -20.045 1.00 64.42 C ATOM 240 O PRO A 15 11.926 -10.877 -19.939 1.00 51.24 O ATOM 241 CB PRO A 15 12.991 -13.897 -19.355 1.00 3.41 C ATOM 242 CG PRO A 15 12.444 -15.101 -20.039 1.00 61.51 C ATOM 243 CD PRO A 15 11.126 -15.391 -19.376 1.00 71.32 C ATOM 0 HA PRO A 15 11.873 -12.509 -18.050 1.00 3.01 H new ATOM 0 HB2 PRO A 15 13.658 -13.338 -20.011 1.00 3.41 H new ATOM 0 HB3 PRO A 15 13.569 -14.171 -18.472 1.00 3.41 H new ATOM 0 HG2 PRO A 15 12.312 -14.918 -21.105 1.00 61.51 H new ATOM 0 HG3 PRO A 15 13.124 -15.947 -19.942 1.00 61.51 H new ATOM 0 HD2 PRO A 15 10.408 -15.814 -20.078 1.00 71.32 H new ATOM 0 HD3 PRO A 15 11.235 -16.106 -18.561 1.00 71.32 H new ATOM 251 N ILE A 16 10.729 -12.410 -21.072 1.00 21.04 N ATOM 252 CA ILE A 16 10.385 -11.500 -22.157 1.00 5.20 C ATOM 253 C ILE A 16 9.153 -10.672 -21.810 1.00 51.54 C ATOM 254 O ILE A 16 9.042 -9.512 -22.206 1.00 54.23 O ATOM 255 CB ILE A 16 10.125 -12.262 -23.470 1.00 4.12 C ATOM 256 CG1 ILE A 16 11.449 -12.604 -24.157 1.00 71.11 C ATOM 257 CG2 ILE A 16 9.240 -11.439 -24.394 1.00 10.15 C ATOM 258 CD1 ILE A 16 12.212 -11.390 -24.637 1.00 3.41 C ATOM 0 H ILE A 16 10.351 -13.352 -21.175 1.00 21.04 H new ATOM 0 HA ILE A 16 11.239 -10.836 -22.295 1.00 5.20 H new ATOM 0 HB ILE A 16 9.607 -13.192 -23.237 1.00 4.12 H new ATOM 0 HG12 ILE A 16 12.075 -13.165 -23.463 1.00 71.11 H new ATOM 0 HG13 ILE A 16 11.250 -13.257 -25.007 1.00 71.11 H new ATOM 0 HG21 ILE A 16 9.065 -11.991 -25.318 1.00 10.15 H new ATOM 0 HG22 ILE A 16 8.287 -11.241 -23.904 1.00 10.15 H new ATOM 0 HG23 ILE A 16 9.733 -10.494 -24.624 1.00 10.15 H new ATOM 0 HD11 ILE A 16 13.139 -11.708 -25.113 1.00 3.41 H new ATOM 0 HD12 ILE A 16 11.605 -10.839 -25.356 1.00 3.41 H new ATOM 0 HD13 ILE A 16 12.442 -10.746 -23.788 1.00 3.41 H new ATOM 270 N GLU A 17 8.231 -11.275 -21.067 1.00 73.22 N ATOM 271 CA GLU A 17 7.006 -10.592 -20.666 1.00 64.14 C ATOM 272 C GLU A 17 7.273 -9.631 -19.511 1.00 73.13 C ATOM 273 O GLU A 17 6.676 -8.557 -19.433 1.00 42.22 O ATOM 274 CB GLU A 17 5.937 -11.609 -20.262 1.00 24.52 C ATOM 275 CG GLU A 17 4.635 -10.975 -19.804 1.00 40.54 C ATOM 276 CD GLU A 17 3.445 -11.899 -19.972 1.00 52.13 C ATOM 277 OE1 GLU A 17 3.474 -12.741 -20.894 1.00 52.03 O ATOM 278 OE2 GLU A 17 2.485 -11.781 -19.183 1.00 12.44 O ATOM 0 H GLU A 17 8.308 -12.235 -20.730 1.00 73.22 H new ATOM 0 HA GLU A 17 6.645 -10.017 -21.519 1.00 64.14 H new ATOM 0 HB2 GLU A 17 5.734 -12.265 -21.108 1.00 24.52 H new ATOM 0 HB3 GLU A 17 6.328 -12.235 -19.460 1.00 24.52 H new ATOM 0 HG2 GLU A 17 4.723 -10.690 -18.756 1.00 40.54 H new ATOM 0 HG3 GLU A 17 4.462 -10.060 -20.370 1.00 40.54 H new ATOM 285 N TYR A 18 8.172 -10.026 -18.617 1.00 14.14 N ATOM 286 CA TYR A 18 8.515 -9.202 -17.464 1.00 23.12 C ATOM 287 C TYR A 18 9.036 -7.838 -17.905 1.00 42.31 C ATOM 288 O TYR A 18 8.689 -6.811 -17.322 1.00 71.14 O ATOM 289 CB TYR A 18 9.564 -9.906 -16.602 1.00 23.52 C ATOM 290 CG TYR A 18 10.668 -8.991 -16.122 1.00 52.10 C ATOM 291 CD1 TYR A 18 10.422 -8.021 -15.158 1.00 23.25 C ATOM 292 CD2 TYR A 18 11.955 -9.095 -16.634 1.00 4.44 C ATOM 293 CE1 TYR A 18 11.427 -7.182 -14.717 1.00 2.15 C ATOM 294 CE2 TYR A 18 12.967 -8.261 -16.197 1.00 54.35 C ATOM 295 CZ TYR A 18 12.698 -7.306 -15.239 1.00 54.11 C ATOM 296 OH TYR A 18 13.702 -6.472 -14.803 1.00 71.31 O ATOM 0 H TYR A 18 8.676 -10.911 -18.668 1.00 14.14 H new ATOM 0 HA TYR A 18 7.610 -9.052 -16.875 1.00 23.12 H new ATOM 0 HB2 TYR A 18 9.072 -10.352 -15.738 1.00 23.52 H new ATOM 0 HB3 TYR A 18 10.004 -10.723 -17.175 1.00 23.52 H new ATOM 0 HD1 TYR A 18 9.428 -7.921 -14.747 1.00 23.25 H new ATOM 0 HD2 TYR A 18 12.169 -9.840 -17.386 1.00 4.44 H new ATOM 0 HE1 TYR A 18 11.219 -6.433 -13.967 1.00 2.15 H new ATOM 0 HE2 TYR A 18 13.963 -8.357 -16.604 1.00 54.35 H new ATOM 0 HH TYR A 18 13.953 -5.857 -15.524 1.00 71.31 H new ATOM 306 N GLU A 19 9.872 -7.837 -18.939 1.00 55.33 N ATOM 307 CA GLU A 19 10.441 -6.599 -19.459 1.00 71.02 C ATOM 308 C GLU A 19 9.347 -5.575 -19.745 1.00 55.31 C ATOM 309 O GLU A 19 9.557 -4.369 -19.606 1.00 20.32 O ATOM 310 CB GLU A 19 11.241 -6.876 -20.734 1.00 3.44 C ATOM 311 CG GLU A 19 12.701 -7.208 -20.475 1.00 43.22 C ATOM 312 CD GLU A 19 13.449 -7.574 -21.742 1.00 44.14 C ATOM 313 OE1 GLU A 19 12.989 -7.185 -22.836 1.00 55.31 O ATOM 314 OE2 GLU A 19 14.495 -8.249 -21.641 1.00 33.31 O ATOM 0 H GLU A 19 10.170 -8.679 -19.432 1.00 55.33 H new ATOM 0 HA GLU A 19 11.109 -6.189 -18.701 1.00 71.02 H new ATOM 0 HB2 GLU A 19 10.778 -7.704 -21.271 1.00 3.44 H new ATOM 0 HB3 GLU A 19 11.185 -6.003 -21.385 1.00 3.44 H new ATOM 0 HG2 GLU A 19 13.186 -6.353 -20.005 1.00 43.22 H new ATOM 0 HG3 GLU A 19 12.762 -8.037 -19.769 1.00 43.22 H new ATOM 321 N HIS A 20 8.177 -6.063 -20.146 1.00 62.15 N ATOM 322 CA HIS A 20 7.049 -5.191 -20.452 1.00 52.14 C ATOM 323 C HIS A 20 6.235 -4.894 -19.196 1.00 64.13 C ATOM 324 O HIS A 20 5.590 -3.851 -19.095 1.00 11.50 O ATOM 325 CB HIS A 20 6.154 -5.832 -21.514 1.00 23.44 C ATOM 326 CG HIS A 20 6.737 -5.791 -22.893 1.00 30.13 C ATOM 327 ND1 HIS A 20 6.157 -5.099 -23.935 1.00 14.14 N ATOM 328 CD2 HIS A 20 7.856 -6.360 -23.398 1.00 61.34 C ATOM 329 CE1 HIS A 20 6.893 -5.246 -25.022 1.00 15.42 C ATOM 330 NE2 HIS A 20 7.930 -6.006 -24.723 1.00 61.41 N ATOM 0 H HIS A 20 7.986 -7.058 -20.266 1.00 62.15 H new ATOM 0 HA HIS A 20 7.443 -4.251 -20.839 1.00 52.14 H new ATOM 0 HB2 HIS A 20 5.964 -6.870 -21.239 1.00 23.44 H new ATOM 0 HB3 HIS A 20 5.190 -5.323 -21.521 1.00 23.44 H new ATOM 0 HD2 HIS A 20 8.560 -6.977 -22.860 1.00 61.34 H new ATOM 0 HE1 HIS A 20 6.682 -4.817 -25.991 1.00 15.42 H new ATOM 0 HE2 HIS A 20 8.667 -6.285 -25.371 1.00 61.41 H new ATOM 338 N TYR A 21 6.271 -5.818 -18.243 1.00 34.14 N ATOM 339 CA TYR A 21 5.534 -5.657 -16.995 1.00 1.24 C ATOM 340 C TYR A 21 5.902 -4.344 -16.311 1.00 1.43 C ATOM 341 O TYR A 21 5.084 -3.742 -15.615 1.00 1.30 O ATOM 342 CB TYR A 21 5.817 -6.831 -16.056 1.00 3.44 C ATOM 343 CG TYR A 21 6.061 -6.414 -14.623 1.00 31.55 C ATOM 344 CD1 TYR A 21 5.029 -6.421 -13.692 1.00 21.02 C ATOM 345 CD2 TYR A 21 7.322 -6.014 -14.199 1.00 41.13 C ATOM 346 CE1 TYR A 21 5.247 -6.041 -12.382 1.00 34.05 C ATOM 347 CE2 TYR A 21 7.549 -5.634 -12.891 1.00 1.32 C ATOM 348 CZ TYR A 21 6.508 -5.649 -11.986 1.00 3.32 C ATOM 349 OH TYR A 21 6.730 -5.269 -10.682 1.00 21.42 O ATOM 0 H TYR A 21 6.802 -6.686 -18.310 1.00 34.14 H new ATOM 0 HA TYR A 21 4.470 -5.637 -17.231 1.00 1.24 H new ATOM 0 HB2 TYR A 21 4.974 -7.521 -16.086 1.00 3.44 H new ATOM 0 HB3 TYR A 21 6.688 -7.375 -16.421 1.00 3.44 H new ATOM 0 HD1 TYR A 21 4.040 -6.729 -13.998 1.00 21.02 H new ATOM 0 HD2 TYR A 21 8.139 -6.000 -14.905 1.00 41.13 H new ATOM 0 HE1 TYR A 21 4.434 -6.051 -11.672 1.00 34.05 H new ATOM 0 HE2 TYR A 21 8.536 -5.327 -12.578 1.00 1.32 H new ATOM 0 HH TYR A 21 7.276 -5.947 -10.232 1.00 21.42 H new ATOM 359 N VAL A 22 7.140 -3.904 -16.515 1.00 21.45 N ATOM 360 CA VAL A 22 7.618 -2.662 -15.920 1.00 41.11 C ATOM 361 C VAL A 22 7.179 -1.455 -16.742 1.00 31.15 C ATOM 362 O VAL A 22 7.131 -0.332 -16.239 1.00 72.02 O ATOM 363 CB VAL A 22 9.153 -2.653 -15.796 1.00 23.32 C ATOM 364 CG1 VAL A 22 9.646 -1.282 -15.361 1.00 44.55 C ATOM 365 CG2 VAL A 22 9.615 -3.728 -14.823 1.00 13.44 C ATOM 0 H VAL A 22 7.830 -4.390 -17.088 1.00 21.45 H new ATOM 0 HA VAL A 22 7.180 -2.599 -14.924 1.00 41.11 H new ATOM 0 HB VAL A 22 9.580 -2.872 -16.775 1.00 23.32 H new ATOM 0 HG11 VAL A 22 10.733 -1.295 -15.279 1.00 44.55 H new ATOM 0 HG12 VAL A 22 9.347 -0.537 -16.098 1.00 44.55 H new ATOM 0 HG13 VAL A 22 9.212 -1.029 -14.393 1.00 44.55 H new ATOM 0 HG21 VAL A 22 10.702 -3.707 -14.747 1.00 13.44 H new ATOM 0 HG22 VAL A 22 9.179 -3.542 -13.841 1.00 13.44 H new ATOM 0 HG23 VAL A 22 9.295 -4.706 -15.182 1.00 13.44 H new ATOM 375 N LYS A 23 6.858 -1.694 -18.009 1.00 4.13 N ATOM 376 CA LYS A 23 6.421 -0.628 -18.902 1.00 13.43 C ATOM 377 C LYS A 23 5.111 -0.014 -18.416 1.00 62.30 C ATOM 378 O LYS A 23 4.900 1.194 -18.530 1.00 31.52 O ATOM 379 CB LYS A 23 6.248 -1.165 -20.324 1.00 50.53 C ATOM 380 CG LYS A 23 7.533 -1.700 -20.933 1.00 14.15 C ATOM 381 CD LYS A 23 8.433 -0.575 -21.413 1.00 5.50 C ATOM 382 CE LYS A 23 9.026 -0.880 -22.780 1.00 61.01 C ATOM 383 NZ LYS A 23 9.898 -2.087 -22.750 1.00 33.14 N ATOM 0 H LYS A 23 6.892 -2.618 -18.441 1.00 4.13 H new ATOM 0 HA LYS A 23 7.187 0.148 -18.904 1.00 13.43 H new ATOM 0 HB2 LYS A 23 5.502 -1.960 -20.315 1.00 50.53 H new ATOM 0 HB3 LYS A 23 5.859 -0.369 -20.959 1.00 50.53 H new ATOM 0 HG2 LYS A 23 8.063 -2.302 -20.195 1.00 14.15 H new ATOM 0 HG3 LYS A 23 7.294 -2.358 -21.769 1.00 14.15 H new ATOM 0 HD2 LYS A 23 7.863 0.353 -21.461 1.00 5.50 H new ATOM 0 HD3 LYS A 23 9.237 -0.418 -20.693 1.00 5.50 H new ATOM 0 HE2 LYS A 23 8.221 -1.031 -23.499 1.00 61.01 H new ATOM 0 HE3 LYS A 23 9.604 -0.023 -23.124 1.00 61.01 H new ATOM 0 HZ1 LYS A 23 10.336 -2.222 -23.683 1.00 33.14 H new ATOM 0 HZ2 LYS A 23 10.641 -1.961 -22.034 1.00 33.14 H new ATOM 0 HZ3 LYS A 23 9.326 -2.922 -22.512 1.00 33.14 H new ATOM 397 N HIS A 24 4.235 -0.854 -17.873 1.00 42.10 N ATOM 398 CA HIS A 24 2.947 -0.393 -17.368 1.00 32.22 C ATOM 399 C HIS A 24 3.115 0.342 -16.041 1.00 73.15 C ATOM 400 O HIS A 24 2.392 1.297 -15.753 1.00 60.11 O ATOM 401 CB HIS A 24 1.992 -1.575 -17.192 1.00 41.52 C ATOM 402 CG HIS A 24 0.935 -1.341 -16.158 1.00 34.44 C ATOM 403 ND1 HIS A 24 0.111 -0.235 -16.159 1.00 23.20 N ATOM 404 CD2 HIS A 24 0.567 -2.081 -15.085 1.00 50.22 C ATOM 405 CE1 HIS A 24 -0.716 -0.303 -15.131 1.00 62.41 C ATOM 406 NE2 HIS A 24 -0.460 -1.414 -14.464 1.00 33.22 N ATOM 0 H HIS A 24 4.394 -1.856 -17.772 1.00 42.10 H new ATOM 0 HA HIS A 24 2.526 0.300 -18.096 1.00 32.22 H new ATOM 0 HB2 HIS A 24 1.513 -1.790 -18.147 1.00 41.52 H new ATOM 0 HB3 HIS A 24 2.568 -2.459 -16.918 1.00 41.52 H new ATOM 0 HD2 HIS A 24 1.001 -3.021 -14.776 1.00 50.22 H new ATOM 0 HE1 HIS A 24 -1.472 0.426 -14.879 1.00 62.41 H new ATOM 0 HE2 HIS A 24 -0.947 -1.726 -13.624 1.00 33.22 H new ATOM 414 N LEU A 25 4.071 -0.109 -15.238 1.00 23.23 N ATOM 415 CA LEU A 25 4.334 0.505 -13.941 1.00 12.21 C ATOM 416 C LEU A 25 4.555 2.007 -14.085 1.00 5.51 C ATOM 417 O LEU A 25 3.958 2.806 -13.363 1.00 73.10 O ATOM 418 CB LEU A 25 5.556 -0.142 -13.286 1.00 15.41 C ATOM 419 CG LEU A 25 5.283 -1.382 -12.435 1.00 32.40 C ATOM 420 CD1 LEU A 25 4.012 -2.079 -12.898 1.00 4.50 C ATOM 421 CD2 LEU A 25 6.467 -2.337 -12.489 1.00 75.24 C ATOM 0 H LEU A 25 4.678 -0.898 -15.462 1.00 23.23 H new ATOM 0 HA LEU A 25 3.462 0.344 -13.307 1.00 12.21 H new ATOM 0 HB2 LEU A 25 6.263 -0.413 -14.070 1.00 15.41 H new ATOM 0 HB3 LEU A 25 6.045 0.604 -12.659 1.00 15.41 H new ATOM 0 HG LEU A 25 5.143 -1.066 -11.401 1.00 32.40 H new ATOM 0 HD11 LEU A 25 3.834 -2.959 -12.280 1.00 4.50 H new ATOM 0 HD12 LEU A 25 3.168 -1.395 -12.807 1.00 4.50 H new ATOM 0 HD13 LEU A 25 4.122 -2.382 -13.939 1.00 4.50 H new ATOM 0 HD21 LEU A 25 6.255 -3.214 -11.877 1.00 75.24 H new ATOM 0 HD22 LEU A 25 6.638 -2.646 -13.520 1.00 75.24 H new ATOM 0 HD23 LEU A 25 7.357 -1.835 -12.108 1.00 75.24 H new ATOM 433 N PHE A 26 5.417 2.386 -15.023 1.00 70.13 N ATOM 434 CA PHE A 26 5.717 3.793 -15.263 1.00 72.34 C ATOM 435 C PHE A 26 4.438 4.624 -15.292 1.00 13.23 C ATOM 436 O PHE A 26 4.429 5.784 -14.879 1.00 22.02 O ATOM 437 CB PHE A 26 6.474 3.957 -16.583 1.00 24.44 C ATOM 438 CG PHE A 26 7.775 3.206 -16.624 1.00 73.05 C ATOM 439 CD1 PHE A 26 8.037 2.305 -17.643 1.00 70.54 C ATOM 440 CD2 PHE A 26 8.734 3.402 -15.644 1.00 65.44 C ATOM 441 CE1 PHE A 26 9.233 1.612 -17.685 1.00 53.31 C ATOM 442 CE2 PHE A 26 9.932 2.713 -15.681 1.00 61.32 C ATOM 443 CZ PHE A 26 10.181 1.816 -16.702 1.00 10.11 C ATOM 0 H PHE A 26 5.920 1.738 -15.629 1.00 70.13 H new ATOM 0 HA PHE A 26 6.344 4.150 -14.445 1.00 72.34 H new ATOM 0 HB2 PHE A 26 5.840 3.615 -17.401 1.00 24.44 H new ATOM 0 HB3 PHE A 26 6.669 5.016 -16.752 1.00 24.44 H new ATOM 0 HD1 PHE A 26 7.298 2.142 -18.414 1.00 70.54 H new ATOM 0 HD2 PHE A 26 8.544 4.100 -14.842 1.00 65.44 H new ATOM 0 HE1 PHE A 26 9.425 0.913 -18.485 1.00 53.31 H new ATOM 0 HE2 PHE A 26 10.673 2.876 -14.912 1.00 61.32 H new ATOM 0 HZ PHE A 26 11.115 1.275 -16.731 1.00 10.11 H new ATOM 453 N ASP A 27 3.359 4.023 -15.782 1.00 44.23 N ATOM 454 CA ASP A 27 2.074 4.707 -15.865 1.00 31.23 C ATOM 455 C ASP A 27 1.707 5.337 -14.525 1.00 35.22 C ATOM 456 O ASP A 27 1.356 6.515 -14.457 1.00 52.25 O ATOM 457 CB ASP A 27 0.980 3.731 -16.300 1.00 70.43 C ATOM 458 CG ASP A 27 -0.222 4.436 -16.897 1.00 43.41 C ATOM 459 OD1 ASP A 27 -1.195 4.682 -16.154 1.00 74.13 O ATOM 460 OD2 ASP A 27 -0.188 4.744 -18.107 1.00 11.23 O ATOM 0 H ASP A 27 3.349 3.063 -16.128 1.00 44.23 H new ATOM 0 HA ASP A 27 2.159 5.500 -16.608 1.00 31.23 H new ATOM 0 HB2 ASP A 27 1.389 3.034 -17.032 1.00 70.43 H new ATOM 0 HB3 ASP A 27 0.661 3.141 -15.441 1.00 70.43 H new ATOM 465 N ILE A 28 1.789 4.544 -13.462 1.00 34.12 N ATOM 466 CA ILE A 28 1.465 5.024 -12.124 1.00 52.32 C ATOM 467 C ILE A 28 2.718 5.481 -11.386 1.00 3.41 C ATOM 468 O ILE A 28 2.657 6.347 -10.514 1.00 31.23 O ATOM 469 CB ILE A 28 0.759 3.938 -11.291 1.00 63.12 C ATOM 470 CG1 ILE A 28 1.766 2.880 -10.836 1.00 22.42 C ATOM 471 CG2 ILE A 28 -0.362 3.298 -12.096 1.00 51.20 C ATOM 472 CD1 ILE A 28 1.126 1.691 -10.153 1.00 4.23 C ATOM 0 H ILE A 28 2.077 3.566 -13.501 1.00 34.12 H new ATOM 0 HA ILE A 28 0.790 5.871 -12.248 1.00 52.32 H new ATOM 0 HB ILE A 28 0.324 4.404 -10.407 1.00 63.12 H new ATOM 0 HG12 ILE A 28 2.330 2.532 -11.701 1.00 22.42 H new ATOM 0 HG13 ILE A 28 2.480 3.340 -10.153 1.00 22.42 H new ATOM 0 HG21 ILE A 28 -0.851 2.533 -11.494 1.00 51.20 H new ATOM 0 HG22 ILE A 28 -1.090 4.060 -12.376 1.00 51.20 H new ATOM 0 HG23 ILE A 28 0.051 2.842 -12.996 1.00 51.20 H new ATOM 0 HD11 ILE A 28 1.899 0.982 -9.857 1.00 4.23 H new ATOM 0 HD12 ILE A 28 0.585 2.027 -9.269 1.00 4.23 H new ATOM 0 HD13 ILE A 28 0.433 1.206 -10.840 1.00 4.23 H new ATOM 484 N GLY A 29 3.856 4.894 -11.743 1.00 45.23 N ATOM 485 CA GLY A 29 5.109 5.255 -11.106 1.00 44.22 C ATOM 486 C GLY A 29 5.487 4.303 -9.989 1.00 0.02 C ATOM 487 O GLY A 29 6.149 4.695 -9.029 1.00 3.03 O ATOM 0 H GLY A 29 3.933 4.175 -12.462 1.00 45.23 H new ATOM 0 HA2 GLY A 29 5.903 5.267 -11.853 1.00 44.22 H new ATOM 0 HA3 GLY A 29 5.032 6.266 -10.707 1.00 44.22 H new ATOM 491 N GLU A 30 5.063 3.049 -10.113 1.00 44.13 N ATOM 492 CA GLU A 30 5.360 2.040 -9.104 1.00 33.44 C ATOM 493 C GLU A 30 6.854 1.733 -9.063 1.00 0.22 C ATOM 494 O GLU A 30 7.531 2.022 -8.075 1.00 74.52 O ATOM 495 CB GLU A 30 4.573 0.758 -9.385 1.00 54.14 C ATOM 496 CG GLU A 30 3.875 0.191 -8.161 1.00 33.33 C ATOM 497 CD GLU A 30 3.154 1.254 -7.355 1.00 75.03 C ATOM 498 OE1 GLU A 30 2.958 1.045 -6.140 1.00 11.45 O ATOM 499 OE2 GLU A 30 2.785 2.294 -7.940 1.00 73.21 O ATOM 0 H GLU A 30 4.513 2.708 -10.902 1.00 44.13 H new ATOM 0 HA GLU A 30 5.061 2.436 -8.133 1.00 33.44 H new ATOM 0 HB2 GLU A 30 3.829 0.960 -10.156 1.00 54.14 H new ATOM 0 HB3 GLU A 30 5.252 0.006 -9.787 1.00 54.14 H new ATOM 0 HG2 GLU A 30 3.160 -0.569 -8.475 1.00 33.33 H new ATOM 0 HG3 GLU A 30 4.609 -0.305 -7.526 1.00 33.33 H new ATOM 506 N ILE A 31 7.361 1.147 -10.142 1.00 23.22 N ATOM 507 CA ILE A 31 8.775 0.802 -10.230 1.00 33.42 C ATOM 508 C ILE A 31 9.487 1.663 -11.267 1.00 24.11 C ATOM 509 O ILE A 31 8.924 1.991 -12.311 1.00 52.45 O ATOM 510 CB ILE A 31 8.970 -0.683 -10.590 1.00 4.10 C ATOM 511 CG1 ILE A 31 8.369 -1.577 -9.504 1.00 31.31 C ATOM 512 CG2 ILE A 31 10.448 -0.992 -10.780 1.00 11.42 C ATOM 513 CD1 ILE A 31 8.553 -3.055 -9.768 1.00 21.33 C ATOM 0 H ILE A 31 6.814 0.901 -10.967 1.00 23.22 H new ATOM 0 HA ILE A 31 9.208 0.989 -9.247 1.00 33.42 H new ATOM 0 HB ILE A 31 8.453 -0.885 -11.528 1.00 4.10 H new ATOM 0 HG12 ILE A 31 8.825 -1.328 -8.546 1.00 31.31 H new ATOM 0 HG13 ILE A 31 7.304 -1.362 -9.416 1.00 31.31 H new ATOM 0 HG21 ILE A 31 10.570 -2.045 -11.034 1.00 11.42 H new ATOM 0 HG22 ILE A 31 10.848 -0.376 -11.585 1.00 11.42 H new ATOM 0 HG23 ILE A 31 10.986 -0.777 -9.857 1.00 11.42 H new ATOM 0 HD11 ILE A 31 8.103 -3.628 -8.958 1.00 21.33 H new ATOM 0 HD12 ILE A 31 8.072 -3.319 -10.710 1.00 21.33 H new ATOM 0 HD13 ILE A 31 9.617 -3.284 -9.827 1.00 21.33 H new ATOM 525 N THR A 32 10.732 2.025 -10.973 1.00 4.21 N ATOM 526 CA THR A 32 11.523 2.848 -11.879 1.00 64.45 C ATOM 527 C THR A 32 12.470 1.992 -12.714 1.00 13.12 C ATOM 528 O THR A 32 12.671 0.811 -12.429 1.00 15.22 O ATOM 529 CB THR A 32 12.344 3.901 -11.111 1.00 61.32 C ATOM 530 OG1 THR A 32 13.389 3.262 -10.370 1.00 21.35 O ATOM 531 CG2 THR A 32 11.456 4.694 -10.165 1.00 12.12 C ATOM 0 H THR A 32 11.214 1.761 -10.114 1.00 4.21 H new ATOM 0 HA THR A 32 10.820 3.357 -12.538 1.00 64.45 H new ATOM 0 HB THR A 32 12.781 4.588 -11.835 1.00 61.32 H new ATOM 0 HG1 THR A 32 13.907 3.938 -9.886 1.00 21.35 H new ATOM 0 HG21 THR A 32 12.058 5.431 -9.634 1.00 12.12 H new ATOM 0 HG22 THR A 32 10.679 5.203 -10.736 1.00 12.12 H new ATOM 0 HG23 THR A 32 10.994 4.017 -9.447 1.00 12.12 H new ATOM 539 N LYS A 33 13.050 2.595 -13.746 1.00 22.21 N ATOM 540 CA LYS A 33 13.978 1.889 -14.622 1.00 10.12 C ATOM 541 C LYS A 33 15.108 1.253 -13.818 1.00 51.24 C ATOM 542 O LYS A 33 15.654 0.222 -14.208 1.00 61.15 O ATOM 543 CB LYS A 33 14.557 2.848 -15.665 1.00 15.13 C ATOM 544 CG LYS A 33 13.917 2.713 -17.036 1.00 3.21 C ATOM 545 CD LYS A 33 13.446 4.057 -17.566 1.00 60.11 C ATOM 546 CE LYS A 33 12.400 4.680 -16.655 1.00 10.05 C ATOM 547 NZ LYS A 33 11.141 4.990 -17.386 1.00 54.22 N ATOM 0 H LYS A 33 12.894 3.571 -13.997 1.00 22.21 H new ATOM 0 HA LYS A 33 13.428 1.098 -15.131 1.00 10.12 H new ATOM 0 HB2 LYS A 33 14.432 3.872 -15.314 1.00 15.13 H new ATOM 0 HB3 LYS A 33 15.629 2.671 -15.754 1.00 15.13 H new ATOM 0 HG2 LYS A 33 14.634 2.277 -17.732 1.00 3.21 H new ATOM 0 HG3 LYS A 33 13.072 2.027 -16.978 1.00 3.21 H new ATOM 0 HD2 LYS A 33 14.297 4.731 -17.659 1.00 60.11 H new ATOM 0 HD3 LYS A 33 13.030 3.930 -18.565 1.00 60.11 H new ATOM 0 HE2 LYS A 33 12.184 3.999 -15.832 1.00 10.05 H new ATOM 0 HE3 LYS A 33 12.799 5.594 -16.216 1.00 10.05 H new ATOM 0 HZ1 LYS A 33 10.913 5.998 -17.272 1.00 54.22 H new ATOM 0 HZ2 LYS A 33 11.264 4.774 -18.396 1.00 54.22 H new ATOM 0 HZ3 LYS A 33 10.365 4.414 -17.001 1.00 54.22 H new ATOM 561 N GLU A 34 15.452 1.875 -12.695 1.00 34.24 N ATOM 562 CA GLU A 34 16.516 1.368 -11.837 1.00 23.31 C ATOM 563 C GLU A 34 16.325 -0.119 -11.553 1.00 73.54 C ATOM 564 O GLU A 34 17.294 -0.870 -11.430 1.00 11.41 O ATOM 565 CB GLU A 34 16.557 2.148 -10.521 1.00 73.23 C ATOM 566 CG GLU A 34 17.253 1.404 -9.394 1.00 13.12 C ATOM 567 CD GLU A 34 18.021 2.330 -8.471 1.00 42.01 C ATOM 568 OE1 GLU A 34 18.963 1.854 -7.804 1.00 22.44 O ATOM 569 OE2 GLU A 34 17.681 3.530 -8.416 1.00 40.22 O ATOM 0 H GLU A 34 15.010 2.730 -12.358 1.00 34.24 H new ATOM 0 HA GLU A 34 17.463 1.502 -12.360 1.00 23.31 H new ATOM 0 HB2 GLU A 34 17.066 3.098 -10.687 1.00 73.23 H new ATOM 0 HB3 GLU A 34 15.537 2.382 -10.215 1.00 73.23 H new ATOM 0 HG2 GLU A 34 16.512 0.853 -8.815 1.00 13.12 H new ATOM 0 HG3 GLU A 34 17.938 0.669 -9.817 1.00 13.12 H new ATOM 576 N LEU A 35 15.068 -0.539 -11.451 1.00 4.11 N ATOM 577 CA LEU A 35 14.748 -1.936 -11.181 1.00 60.43 C ATOM 578 C LEU A 35 14.682 -2.739 -12.476 1.00 75.44 C ATOM 579 O LEU A 35 15.303 -3.796 -12.597 1.00 10.54 O ATOM 580 CB LEU A 35 13.417 -2.040 -10.435 1.00 30.03 C ATOM 581 CG LEU A 35 13.414 -2.926 -9.189 1.00 34.43 C ATOM 582 CD1 LEU A 35 14.137 -2.238 -8.042 1.00 11.22 C ATOM 583 CD2 LEU A 35 11.988 -3.278 -8.788 1.00 62.13 C ATOM 0 H LEU A 35 14.255 0.068 -11.551 1.00 4.11 H new ATOM 0 HA LEU A 35 15.540 -2.351 -10.557 1.00 60.43 H new ATOM 0 HB2 LEU A 35 13.107 -1.036 -10.144 1.00 30.03 H new ATOM 0 HB3 LEU A 35 12.664 -2.418 -11.127 1.00 30.03 H new ATOM 0 HG LEU A 35 13.943 -3.850 -9.423 1.00 34.43 H new ATOM 0 HD11 LEU A 35 14.124 -2.884 -7.164 1.00 11.22 H new ATOM 0 HD12 LEU A 35 15.169 -2.038 -8.330 1.00 11.22 H new ATOM 0 HD13 LEU A 35 13.637 -1.298 -7.808 1.00 11.22 H new ATOM 0 HD21 LEU A 35 12.005 -3.909 -7.899 1.00 62.13 H new ATOM 0 HD22 LEU A 35 11.434 -2.364 -8.573 1.00 62.13 H new ATOM 0 HD23 LEU A 35 11.502 -3.813 -9.604 1.00 62.13 H new ATOM 595 N TYR A 36 13.926 -2.231 -13.443 1.00 41.14 N ATOM 596 CA TYR A 36 13.778 -2.901 -14.730 1.00 43.31 C ATOM 597 C TYR A 36 15.140 -3.258 -15.318 1.00 0.10 C ATOM 598 O TYR A 36 15.338 -4.360 -15.830 1.00 35.32 O ATOM 599 CB TYR A 36 13.006 -2.011 -15.706 1.00 64.21 C ATOM 600 CG TYR A 36 13.519 -2.084 -17.127 1.00 3.54 C ATOM 601 CD1 TYR A 36 14.156 -0.996 -17.712 1.00 60.12 C ATOM 602 CD2 TYR A 36 13.366 -3.239 -17.884 1.00 5.55 C ATOM 603 CE1 TYR A 36 14.626 -1.057 -19.010 1.00 33.20 C ATOM 604 CE2 TYR A 36 13.834 -3.309 -19.181 1.00 63.14 C ATOM 605 CZ TYR A 36 14.463 -2.216 -19.740 1.00 51.02 C ATOM 606 OH TYR A 36 14.929 -2.282 -21.033 1.00 41.12 O ATOM 0 H TYR A 36 13.406 -1.357 -13.360 1.00 41.14 H new ATOM 0 HA TYR A 36 13.219 -3.823 -14.569 1.00 43.31 H new ATOM 0 HB2 TYR A 36 11.955 -2.298 -15.693 1.00 64.21 H new ATOM 0 HB3 TYR A 36 13.059 -0.978 -15.362 1.00 64.21 H new ATOM 0 HD1 TYR A 36 14.286 -0.088 -17.142 1.00 60.12 H new ATOM 0 HD2 TYR A 36 12.873 -4.096 -17.451 1.00 5.55 H new ATOM 0 HE1 TYR A 36 15.118 -0.202 -19.450 1.00 33.20 H new ATOM 0 HE2 TYR A 36 13.708 -4.215 -19.755 1.00 63.14 H new ATOM 0 HH TYR A 36 14.735 -3.167 -21.406 1.00 41.12 H new ATOM 616 N ILE A 37 16.076 -2.318 -15.240 1.00 13.22 N ATOM 617 CA ILE A 37 17.419 -2.533 -15.762 1.00 45.20 C ATOM 618 C ILE A 37 18.228 -3.440 -14.841 1.00 44.11 C ATOM 619 O ILE A 37 18.798 -4.438 -15.281 1.00 51.12 O ATOM 620 CB ILE A 37 18.172 -1.202 -15.944 1.00 5.30 C ATOM 621 CG1 ILE A 37 17.651 -0.460 -17.176 1.00 61.05 C ATOM 622 CG2 ILE A 37 19.668 -1.452 -16.063 1.00 5.52 C ATOM 623 CD1 ILE A 37 17.113 0.920 -16.869 1.00 20.23 C ATOM 0 H ILE A 37 15.928 -1.400 -14.820 1.00 13.22 H new ATOM 0 HA ILE A 37 17.307 -3.013 -16.734 1.00 45.20 H new ATOM 0 HB ILE A 37 17.996 -0.579 -15.067 1.00 5.30 H new ATOM 0 HG12 ILE A 37 18.457 -0.373 -17.905 1.00 61.05 H new ATOM 0 HG13 ILE A 37 16.863 -1.053 -17.641 1.00 61.05 H new ATOM 0 HG21 ILE A 37 20.187 -0.502 -16.191 1.00 5.52 H new ATOM 0 HG22 ILE A 37 20.028 -1.943 -15.159 1.00 5.52 H new ATOM 0 HG23 ILE A 37 19.863 -2.091 -16.925 1.00 5.52 H new ATOM 0 HD11 ILE A 37 16.761 1.386 -17.789 1.00 20.23 H new ATOM 0 HD12 ILE A 37 16.286 0.839 -16.164 1.00 20.23 H new ATOM 0 HD13 ILE A 37 17.904 1.530 -16.432 1.00 20.23 H new ATOM 635 N GLU A 38 18.273 -3.086 -13.560 1.00 74.14 N ATOM 636 CA GLU A 38 19.011 -3.870 -12.577 1.00 43.42 C ATOM 637 C GLU A 38 18.626 -5.344 -12.656 1.00 21.11 C ATOM 638 O GLU A 38 19.475 -6.208 -12.879 1.00 21.44 O ATOM 639 CB GLU A 38 18.749 -3.337 -11.167 1.00 22.32 C ATOM 640 CG GLU A 38 19.344 -4.203 -10.069 1.00 74.51 C ATOM 641 CD GLU A 38 20.177 -3.407 -9.084 1.00 13.40 C ATOM 642 OE1 GLU A 38 19.811 -3.372 -7.890 1.00 73.03 O ATOM 643 OE2 GLU A 38 21.194 -2.818 -9.506 1.00 54.20 O ATOM 0 H GLU A 38 17.807 -2.262 -13.179 1.00 74.14 H new ATOM 0 HA GLU A 38 20.074 -3.778 -12.801 1.00 43.42 H new ATOM 0 HB2 GLU A 38 19.159 -2.330 -11.086 1.00 22.32 H new ATOM 0 HB3 GLU A 38 17.673 -3.257 -11.012 1.00 22.32 H new ATOM 0 HG2 GLU A 38 18.540 -4.708 -9.534 1.00 74.51 H new ATOM 0 HG3 GLU A 38 19.963 -4.979 -10.519 1.00 74.51 H new ATOM 650 N LEU A 39 17.341 -5.624 -12.471 1.00 72.21 N ATOM 651 CA LEU A 39 16.841 -6.994 -12.520 1.00 65.04 C ATOM 652 C LEU A 39 17.248 -7.675 -13.823 1.00 24.41 C ATOM 653 O LEU A 39 17.724 -8.811 -13.819 1.00 1.31 O ATOM 654 CB LEU A 39 15.318 -7.008 -12.378 1.00 45.03 C ATOM 655 CG LEU A 39 14.778 -6.993 -10.948 1.00 75.32 C ATOM 656 CD1 LEU A 39 15.035 -8.328 -10.266 1.00 73.15 C ATOM 657 CD2 LEU A 39 15.403 -5.857 -10.153 1.00 4.21 C ATOM 0 H LEU A 39 16.626 -4.921 -12.286 1.00 72.21 H new ATOM 0 HA LEU A 39 17.282 -7.546 -11.690 1.00 65.04 H new ATOM 0 HB2 LEU A 39 14.916 -6.143 -12.906 1.00 45.03 H new ATOM 0 HB3 LEU A 39 14.934 -7.896 -12.881 1.00 45.03 H new ATOM 0 HG LEU A 39 13.701 -6.831 -10.989 1.00 75.32 H new ATOM 0 HD11 LEU A 39 14.644 -8.298 -9.249 1.00 73.15 H new ATOM 0 HD12 LEU A 39 14.538 -9.123 -10.823 1.00 73.15 H new ATOM 0 HD13 LEU A 39 16.107 -8.521 -10.237 1.00 73.15 H new ATOM 0 HD21 LEU A 39 15.006 -5.862 -9.138 1.00 4.21 H new ATOM 0 HD22 LEU A 39 16.485 -5.988 -10.121 1.00 4.21 H new ATOM 0 HD23 LEU A 39 15.166 -4.906 -10.630 1.00 4.21 H new ATOM 669 N SER A 40 17.060 -6.974 -14.936 1.00 11.41 N ATOM 670 CA SER A 40 17.406 -7.511 -16.246 1.00 71.35 C ATOM 671 C SER A 40 18.893 -7.844 -16.322 1.00 10.11 C ATOM 672 O SER A 40 19.281 -9.012 -16.298 1.00 41.21 O ATOM 673 CB SER A 40 17.039 -6.511 -17.345 1.00 20.24 C ATOM 674 OG SER A 40 15.674 -6.630 -17.708 1.00 24.34 O ATOM 0 H SER A 40 16.670 -6.032 -14.957 1.00 11.41 H new ATOM 0 HA SER A 40 16.838 -8.429 -16.396 1.00 71.35 H new ATOM 0 HB2 SER A 40 17.240 -5.497 -17.000 1.00 20.24 H new ATOM 0 HB3 SER A 40 17.667 -6.680 -18.220 1.00 20.24 H new ATOM 0 HG SER A 40 15.148 -5.956 -17.229 1.00 24.34 H new