USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 458 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 34 TYR OH : rot 180:sc= 0.483 USER MOD Set 1.2: A 72 MET CE :methyl 173:sc= -0.602 (180deg=-0.306) USER MOD Set 2.1: A 49 ASN : amide:sc= 0.246 X(o=-0.71,f=-0.54) USER MOD Set 2.2: A 56 GLN : amide:sc= -0.956 X(o=-0.71,f=-0.54) USER MOD Set 3.1: A 23 GLN : amide:sc= 0 X(o=-0.095,f=-0.45) USER MOD Set 3.2: A 26 MET CE :methyl 143:sc= -0.0952 (180deg=-1.52) USER MOD Single : A 14 TYR OH : rot 30:sc= -1.11 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 20 GLN : amide:sc= -0.0222 X(o=-0.022,f=-0.022) USER MOD Single : A 21 THR OG1 : rot -27:sc= 0.346 USER MOD Single : A 30 MET CE :methyl -142:sc= -1.34 (180deg=-2.66!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -3.51! C(o=-6.6!,f=-3.5!) USER MOD Single : A 48 SER OG : rot 180:sc= -0.0465 USER MOD Single : A 60 GLN : amide:sc= 0.445 K(o=0.45,f=-2.9!) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -153:sc= 0.305 USER MOD Single : A 65 THR OG1 : rot 180:sc= -0.0352 USER MOD Single : A 66 TYR OH : rot 30:sc= -0.124 USER MOD Single : A 69 HIS : no HD1:sc= -0.424 X(o=-0.42,f=-0.45) USER MOD Single : A 71 HIS :FLIP no HD1:sc= -0.142 F(o=-1.1,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 14 -12.655 4.235 -4.730 1.00 0.00 N ATOM 2 CA TYR A 14 -11.599 4.842 -3.896 1.00 0.00 C ATOM 3 C TYR A 14 -10.203 4.429 -4.411 1.00 0.00 C ATOM 4 O TYR A 14 -9.232 5.192 -4.298 1.00 0.00 O ATOM 5 CB TYR A 14 -11.790 4.413 -2.415 1.00 0.00 C ATOM 6 CG TYR A 14 -10.725 4.976 -1.455 1.00 0.00 C ATOM 7 CD1 TYR A 14 -10.700 6.337 -1.139 1.00 0.00 C ATOM 8 CD2 TYR A 14 -9.728 4.160 -0.896 1.00 0.00 C ATOM 9 CE1 TYR A 14 -9.729 6.863 -0.316 1.00 0.00 C ATOM 10 CE2 TYR A 14 -8.758 4.687 -0.062 1.00 0.00 C ATOM 11 CZ TYR A 14 -8.764 6.041 0.222 1.00 0.00 C ATOM 12 OH TYR A 14 -7.791 6.583 1.031 1.00 0.00 O ATOM 0 HA TYR A 14 -11.674 5.928 -3.958 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -12.775 4.737 -2.078 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -11.776 3.325 -2.358 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -11.457 6.989 -1.548 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -9.718 3.104 -1.121 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.724 7.920 -0.093 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.001 4.046 0.365 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.152 7.365 1.498 1.00 0.00 H new ATOM 22 N GLY A 15 -10.145 3.213 -4.988 1.00 0.00 N ATOM 23 CA GLY A 15 -8.926 2.675 -5.584 1.00 0.00 C ATOM 24 C GLY A 15 -8.427 3.500 -6.757 1.00 0.00 C ATOM 25 O GLY A 15 -7.219 3.594 -6.979 1.00 0.00 O ATOM 0 H GLY A 15 -10.945 2.584 -5.049 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.147 2.626 -4.823 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.111 1.654 -5.917 1.00 0.00 H new ATOM 29 N GLU A 16 -9.372 4.097 -7.501 1.00 0.00 N ATOM 30 CA GLU A 16 -9.063 5.033 -8.590 1.00 0.00 C ATOM 31 C GLU A 16 -8.346 6.271 -8.039 1.00 0.00 C ATOM 32 O GLU A 16 -7.281 6.637 -8.537 1.00 0.00 O ATOM 33 CB GLU A 16 -10.363 5.456 -9.304 1.00 0.00 C ATOM 34 CG GLU A 16 -10.180 6.430 -10.486 1.00 0.00 C ATOM 35 CD GLU A 16 -11.518 6.873 -11.103 1.00 0.00 C ATOM 36 OE1 GLU A 16 -12.133 7.838 -10.591 1.00 0.00 O ATOM 37 OE2 GLU A 16 -11.970 6.255 -12.092 1.00 0.00 O ATOM 0 H GLU A 16 -10.371 3.943 -7.363 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.407 4.535 -9.304 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.866 4.560 -9.668 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.025 5.919 -8.573 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.633 7.309 -10.146 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.571 5.953 -11.254 1.00 0.00 H new ATOM 44 N TYR A 17 -8.922 6.860 -6.959 1.00 0.00 N ATOM 45 CA TYR A 17 -8.407 8.101 -6.345 1.00 0.00 C ATOM 46 C TYR A 17 -6.945 7.928 -5.907 1.00 0.00 C ATOM 47 O TYR A 17 -6.086 8.741 -6.277 1.00 0.00 O ATOM 48 CB TYR A 17 -9.294 8.522 -5.121 1.00 0.00 C ATOM 49 CG TYR A 17 -8.577 9.431 -4.093 1.00 0.00 C ATOM 50 CD1 TYR A 17 -8.212 10.744 -4.406 1.00 0.00 C ATOM 51 CD2 TYR A 17 -8.217 8.944 -2.829 1.00 0.00 C ATOM 52 CE1 TYR A 17 -7.527 11.532 -3.498 1.00 0.00 C ATOM 53 CE2 TYR A 17 -7.524 9.726 -1.926 1.00 0.00 C ATOM 54 CZ TYR A 17 -7.183 11.018 -2.264 1.00 0.00 C ATOM 55 OH TYR A 17 -6.477 11.795 -1.373 1.00 0.00 O ATOM 0 H TYR A 17 -9.751 6.487 -6.496 1.00 0.00 H new ATOM 0 HA TYR A 17 -8.451 8.891 -7.095 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.179 9.040 -5.491 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.640 7.622 -4.613 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.469 11.150 -5.373 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.488 7.935 -2.555 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.262 12.547 -3.754 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.251 9.327 -0.960 1.00 0.00 H new ATOM 0 HH TYR A 17 -6.316 11.286 -0.551 1.00 0.00 H new ATOM 65 N VAL A 18 -6.669 6.843 -5.161 1.00 0.00 N ATOM 66 CA VAL A 18 -5.328 6.594 -4.625 1.00 0.00 C ATOM 67 C VAL A 18 -4.339 6.284 -5.761 1.00 0.00 C ATOM 68 O VAL A 18 -3.222 6.787 -5.753 1.00 0.00 O ATOM 69 CB VAL A 18 -5.301 5.481 -3.512 1.00 0.00 C ATOM 70 CG1 VAL A 18 -6.074 5.936 -2.254 1.00 0.00 C ATOM 71 CG2 VAL A 18 -5.833 4.138 -4.033 1.00 0.00 C ATOM 0 H VAL A 18 -7.357 6.130 -4.919 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.011 7.512 -4.131 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.259 5.328 -3.232 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.040 5.149 -1.501 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.617 6.841 -1.854 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.112 6.140 -2.518 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.797 3.398 -3.234 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.863 4.260 -4.369 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.217 3.802 -4.867 1.00 0.00 H new ATOM 81 N GLN A 19 -4.794 5.523 -6.776 1.00 0.00 N ATOM 82 CA GLN A 19 -3.978 5.184 -7.961 1.00 0.00 C ATOM 83 C GLN A 19 -3.465 6.452 -8.685 1.00 0.00 C ATOM 84 O GLN A 19 -2.368 6.453 -9.265 1.00 0.00 O ATOM 85 CB GLN A 19 -4.795 4.297 -8.938 1.00 0.00 C ATOM 86 CG GLN A 19 -4.009 3.824 -10.177 1.00 0.00 C ATOM 87 CD GLN A 19 -4.846 3.053 -11.201 1.00 0.00 C ATOM 88 OE1 GLN A 19 -5.788 2.335 -10.854 1.00 0.00 O ATOM 89 NE2 GLN A 19 -4.515 3.218 -12.474 1.00 0.00 N ATOM 0 H GLN A 19 -5.734 5.127 -6.799 1.00 0.00 H new ATOM 0 HA GLN A 19 -3.107 4.627 -7.616 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -5.159 3.423 -8.398 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.671 4.854 -9.269 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.569 4.693 -10.666 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.185 3.191 -9.849 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.730 3.820 -12.723 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -5.046 2.743 -13.205 1.00 0.00 H new ATOM 98 N GLN A 20 -4.261 7.537 -8.621 1.00 0.00 N ATOM 99 CA GLN A 20 -3.941 8.799 -9.309 1.00 0.00 C ATOM 100 C GLN A 20 -2.944 9.645 -8.488 1.00 0.00 C ATOM 101 O GLN A 20 -2.031 10.257 -9.053 1.00 0.00 O ATOM 102 CB GLN A 20 -5.227 9.634 -9.576 1.00 0.00 C ATOM 103 CG GLN A 20 -6.326 8.935 -10.408 1.00 0.00 C ATOM 104 CD GLN A 20 -5.820 8.306 -11.707 1.00 0.00 C ATOM 105 OE1 GLN A 20 -5.762 8.963 -12.746 1.00 0.00 O ATOM 106 NE2 GLN A 20 -5.469 7.023 -11.663 1.00 0.00 N ATOM 0 H GLN A 20 -5.135 7.562 -8.096 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.483 8.537 -10.263 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.654 9.924 -8.616 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.940 10.553 -10.088 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.791 8.160 -9.798 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.103 9.661 -10.647 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -5.529 6.508 -10.785 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.140 6.555 -12.507 1.00 0.00 H new ATOM 115 N THR A 21 -3.135 9.681 -7.153 1.00 0.00 N ATOM 116 CA THR A 21 -2.421 10.629 -6.259 1.00 0.00 C ATOM 117 C THR A 21 -1.221 9.988 -5.511 1.00 0.00 C ATOM 118 O THR A 21 -0.480 10.700 -4.822 1.00 0.00 O ATOM 119 CB THR A 21 -3.430 11.265 -5.238 1.00 0.00 C ATOM 120 OG1 THR A 21 -2.791 12.285 -4.445 1.00 0.00 O ATOM 121 CG2 THR A 21 -4.052 10.211 -4.311 1.00 0.00 C ATOM 0 H THR A 21 -3.781 9.062 -6.664 1.00 0.00 H new ATOM 0 HA THR A 21 -2.000 11.406 -6.897 1.00 0.00 H new ATOM 0 HB THR A 21 -4.228 11.715 -5.828 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.833 12.091 -4.373 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.743 10.695 -3.621 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.591 9.475 -4.907 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.264 9.714 -3.745 1.00 0.00 H new ATOM 129 N LEU A 22 -1.028 8.659 -5.638 1.00 0.00 N ATOM 130 CA LEU A 22 0.085 7.948 -4.956 1.00 0.00 C ATOM 131 C LEU A 22 1.445 8.340 -5.580 1.00 0.00 C ATOM 132 O LEU A 22 1.767 7.941 -6.705 1.00 0.00 O ATOM 133 CB LEU A 22 -0.128 6.388 -4.966 1.00 0.00 C ATOM 134 CG LEU A 22 -0.500 5.733 -3.591 1.00 0.00 C ATOM 135 CD1 LEU A 22 0.606 5.930 -2.549 1.00 0.00 C ATOM 136 CD2 LEU A 22 -1.834 6.262 -3.054 1.00 0.00 C ATOM 0 H LEU A 22 -1.624 8.054 -6.203 1.00 0.00 H new ATOM 0 HA LEU A 22 0.091 8.259 -3.911 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.916 6.154 -5.682 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.785 5.920 -5.333 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.606 4.664 -3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.309 5.462 -1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.529 5.473 -2.907 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.768 6.996 -2.387 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.057 5.784 -2.100 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.767 7.341 -2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.628 6.038 -3.767 1.00 0.00 H new ATOM 148 N GLN A 23 2.222 9.132 -4.823 1.00 0.00 N ATOM 149 CA GLN A 23 3.531 9.654 -5.249 1.00 0.00 C ATOM 150 C GLN A 23 4.651 8.650 -4.905 1.00 0.00 C ATOM 151 O GLN A 23 4.571 7.992 -3.861 1.00 0.00 O ATOM 152 CB GLN A 23 3.821 11.010 -4.556 1.00 0.00 C ATOM 153 CG GLN A 23 2.798 12.119 -4.856 1.00 0.00 C ATOM 154 CD GLN A 23 3.166 13.448 -4.197 1.00 0.00 C ATOM 155 OE1 GLN A 23 2.782 13.721 -3.062 1.00 0.00 O ATOM 156 NE2 GLN A 23 3.926 14.271 -4.898 1.00 0.00 N ATOM 0 H GLN A 23 1.955 9.432 -3.885 1.00 0.00 H new ATOM 0 HA GLN A 23 3.504 9.801 -6.329 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.858 10.851 -3.478 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.809 11.354 -4.861 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.725 12.260 -5.934 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.814 11.805 -4.508 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.227 14.012 -5.838 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.212 15.165 -4.499 1.00 0.00 H new ATOM 165 N PRO A 24 5.689 8.503 -5.798 1.00 0.00 N ATOM 166 CA PRO A 24 6.865 7.628 -5.553 1.00 0.00 C ATOM 167 C PRO A 24 7.679 8.002 -4.285 1.00 0.00 C ATOM 168 O PRO A 24 8.708 8.674 -4.376 1.00 0.00 O ATOM 169 CB PRO A 24 7.705 7.769 -6.860 1.00 0.00 C ATOM 170 CG PRO A 24 6.722 8.234 -7.889 1.00 0.00 C ATOM 171 CD PRO A 24 5.771 9.138 -7.146 1.00 0.00 C ATOM 0 HA PRO A 24 6.562 6.602 -5.346 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.517 8.485 -6.735 1.00 0.00 H new ATOM 0 HB3 PRO A 24 8.158 6.820 -7.145 1.00 0.00 H new ATOM 0 HG2 PRO A 24 7.221 8.767 -8.698 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.195 7.393 -8.339 1.00 0.00 H new ATOM 0 HD2 PRO A 24 6.147 10.160 -7.089 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.796 9.184 -7.631 1.00 0.00 H new ATOM 179 N GLY A 25 7.179 7.592 -3.096 1.00 0.00 N ATOM 180 CA GLY A 25 7.913 7.750 -1.836 1.00 0.00 C ATOM 181 C GLY A 25 7.069 8.362 -0.729 1.00 0.00 C ATOM 182 O GLY A 25 7.625 8.875 0.248 1.00 0.00 O ATOM 0 H GLY A 25 6.266 7.149 -2.992 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.279 6.776 -1.510 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.788 8.378 -2.008 1.00 0.00 H new ATOM 186 N MET A 26 5.725 8.314 -0.864 1.00 0.00 N ATOM 187 CA MET A 26 4.808 8.876 0.160 1.00 0.00 C ATOM 188 C MET A 26 4.370 7.791 1.158 1.00 0.00 C ATOM 189 O MET A 26 4.649 6.610 0.973 1.00 0.00 O ATOM 190 CB MET A 26 3.557 9.562 -0.471 1.00 0.00 C ATOM 191 CG MET A 26 2.613 8.631 -1.248 1.00 0.00 C ATOM 192 SD MET A 26 0.886 9.186 -1.222 1.00 0.00 S ATOM 193 CE MET A 26 0.987 10.886 -1.780 1.00 0.00 C ATOM 0 H MET A 26 5.251 7.896 -1.665 1.00 0.00 H new ATOM 0 HA MET A 26 5.368 9.645 0.691 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.989 10.045 0.324 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.897 10.350 -1.143 1.00 0.00 H new ATOM 0 HG2 MET A 26 2.951 8.562 -2.282 1.00 0.00 H new ATOM 0 HG3 MET A 26 2.672 7.628 -0.825 1.00 0.00 H new ATOM 0 HE1 MET A 26 0.124 11.116 -2.405 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.997 11.552 -0.917 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.901 11.026 -2.357 1.00 0.00 H new ATOM 203 N ARG A 27 3.632 8.223 2.182 1.00 0.00 N ATOM 204 CA ARG A 27 3.246 7.405 3.340 1.00 0.00 C ATOM 205 C ARG A 27 1.832 6.854 3.115 1.00 0.00 C ATOM 206 O ARG A 27 0.896 7.618 2.838 1.00 0.00 O ATOM 207 CB ARG A 27 3.312 8.287 4.614 1.00 0.00 C ATOM 208 CG ARG A 27 2.879 7.629 5.946 1.00 0.00 C ATOM 209 CD ARG A 27 3.814 6.498 6.405 1.00 0.00 C ATOM 210 NE ARG A 27 3.588 6.143 7.818 1.00 0.00 N ATOM 211 CZ ARG A 27 4.362 5.335 8.554 1.00 0.00 C ATOM 212 NH1 ARG A 27 5.409 4.715 8.025 1.00 0.00 N ATOM 213 NH2 ARG A 27 4.064 5.144 9.831 1.00 0.00 N ATOM 0 H ARG A 27 3.275 9.177 2.233 1.00 0.00 H new ATOM 0 HA ARG A 27 3.925 6.561 3.465 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.336 8.641 4.728 1.00 0.00 H new ATOM 0 HB3 ARG A 27 2.687 9.165 4.451 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.838 8.393 6.723 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.870 7.232 5.835 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.657 5.619 5.779 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.851 6.805 6.268 1.00 0.00 H new ATOM 0 HE ARG A 27 2.771 6.548 8.275 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.637 4.850 7.040 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.986 4.104 8.603 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.254 5.610 10.241 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.644 4.531 10.404 1.00 0.00 H new ATOM 227 N VAL A 28 1.689 5.526 3.243 1.00 0.00 N ATOM 228 CA VAL A 28 0.439 4.808 2.949 1.00 0.00 C ATOM 229 C VAL A 28 -0.113 4.161 4.236 1.00 0.00 C ATOM 230 O VAL A 28 0.546 4.172 5.278 1.00 0.00 O ATOM 231 CB VAL A 28 0.635 3.722 1.818 1.00 0.00 C ATOM 232 CG1 VAL A 28 1.351 4.317 0.582 1.00 0.00 C ATOM 233 CG2 VAL A 28 1.371 2.458 2.329 1.00 0.00 C ATOM 0 H VAL A 28 2.444 4.915 3.556 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.283 5.534 2.576 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.364 3.408 1.515 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.470 3.544 -0.177 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.756 5.135 0.176 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.332 4.692 0.875 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.479 1.745 1.512 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.357 2.736 2.701 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.795 2.002 3.135 1.00 0.00 H new ATOM 243 N ARG A 29 -1.322 3.616 4.136 1.00 0.00 N ATOM 244 CA ARG A 29 -2.107 3.084 5.260 1.00 0.00 C ATOM 245 C ARG A 29 -2.889 1.854 4.765 1.00 0.00 C ATOM 246 O ARG A 29 -3.371 1.836 3.633 1.00 0.00 O ATOM 247 CB ARG A 29 -3.088 4.179 5.769 1.00 0.00 C ATOM 248 CG ARG A 29 -3.988 3.772 6.962 1.00 0.00 C ATOM 249 CD ARG A 29 -3.220 3.605 8.284 1.00 0.00 C ATOM 250 NE ARG A 29 -4.130 3.465 9.446 1.00 0.00 N ATOM 251 CZ ARG A 29 -3.844 3.837 10.712 1.00 0.00 C ATOM 252 NH1 ARG A 29 -2.679 4.403 11.017 1.00 0.00 N ATOM 253 NH2 ARG A 29 -4.732 3.634 11.678 1.00 0.00 N ATOM 0 H ARG A 29 -1.804 3.527 3.242 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.452 2.795 6.082 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.507 5.055 6.058 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.729 4.480 4.940 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.764 4.526 7.095 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -4.492 2.835 6.723 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -2.577 2.727 8.220 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -2.569 4.466 8.436 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.048 3.054 9.275 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.983 4.563 10.288 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.482 4.677 11.979 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -5.629 3.198 11.463 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.518 3.914 12.635 1.00 0.00 H new ATOM 267 N MET A 30 -2.982 0.828 5.607 1.00 0.00 N ATOM 268 CA MET A 30 -3.725 -0.402 5.307 1.00 0.00 C ATOM 269 C MET A 30 -5.105 -0.315 5.985 1.00 0.00 C ATOM 270 O MET A 30 -5.181 -0.301 7.215 1.00 0.00 O ATOM 271 CB MET A 30 -2.910 -1.632 5.813 1.00 0.00 C ATOM 272 CG MET A 30 -3.304 -2.997 5.218 1.00 0.00 C ATOM 273 SD MET A 30 -2.516 -3.384 3.625 1.00 0.00 S ATOM 274 CE MET A 30 -3.430 -2.401 2.432 1.00 0.00 C ATOM 0 H MET A 30 -2.541 0.823 6.527 1.00 0.00 H new ATOM 0 HA MET A 30 -3.872 -0.519 4.233 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.856 -1.456 5.600 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.011 -1.688 6.897 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.049 -3.778 5.934 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.386 -3.024 5.089 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.554 -2.970 1.511 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.410 -2.152 2.840 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.881 -1.483 2.220 1.00 0.00 H new ATOM 284 N LEU A 31 -6.196 -0.212 5.193 1.00 0.00 N ATOM 285 CA LEU A 31 -7.570 -0.072 5.746 1.00 0.00 C ATOM 286 C LEU A 31 -8.242 -1.442 5.983 1.00 0.00 C ATOM 287 O LEU A 31 -9.363 -1.502 6.506 1.00 0.00 O ATOM 288 CB LEU A 31 -8.444 0.867 4.844 1.00 0.00 C ATOM 289 CG LEU A 31 -8.727 0.416 3.362 1.00 0.00 C ATOM 290 CD1 LEU A 31 -9.899 -0.590 3.241 1.00 0.00 C ATOM 291 CD2 LEU A 31 -8.957 1.628 2.430 1.00 0.00 C ATOM 0 H LEU A 31 -6.157 -0.223 4.174 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.485 0.400 6.725 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.405 1.006 5.340 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.959 1.842 4.809 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.827 -0.106 3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.041 -0.859 2.194 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.671 -1.486 3.819 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.811 -0.134 3.625 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -9.149 1.276 1.416 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.814 2.201 2.784 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -8.070 2.262 2.432 1.00 0.00 H new ATOM 303 N ASP A 32 -7.558 -2.531 5.601 1.00 0.00 N ATOM 304 CA ASP A 32 -8.071 -3.910 5.758 1.00 0.00 C ATOM 305 C ASP A 32 -6.915 -4.820 6.181 1.00 0.00 C ATOM 306 O ASP A 32 -5.769 -4.520 5.882 1.00 0.00 O ATOM 307 CB ASP A 32 -8.692 -4.403 4.423 1.00 0.00 C ATOM 308 CG ASP A 32 -9.619 -5.618 4.596 1.00 0.00 C ATOM 309 OD1 ASP A 32 -9.122 -6.758 4.674 1.00 0.00 O ATOM 310 OD2 ASP A 32 -10.856 -5.432 4.670 1.00 0.00 O ATOM 0 H ASP A 32 -6.633 -2.486 5.174 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.848 -3.932 6.522 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -9.254 -3.587 3.969 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -7.891 -4.662 3.731 1.00 0.00 H new ATOM 315 N ASP A 33 -7.212 -5.930 6.873 1.00 0.00 N ATOM 316 CA ASP A 33 -6.162 -6.859 7.343 1.00 0.00 C ATOM 317 C ASP A 33 -5.636 -7.700 6.170 1.00 0.00 C ATOM 318 O ASP A 33 -6.409 -8.315 5.424 1.00 0.00 O ATOM 319 CB ASP A 33 -6.659 -7.755 8.511 1.00 0.00 C ATOM 320 CG ASP A 33 -7.898 -8.599 8.179 1.00 0.00 C ATOM 321 OD1 ASP A 33 -9.019 -8.048 8.201 1.00 0.00 O ATOM 322 OD2 ASP A 33 -7.762 -9.812 7.892 1.00 0.00 O ATOM 0 H ASP A 33 -8.161 -6.209 7.120 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.338 -6.265 7.738 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.850 -8.421 8.811 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -6.885 -7.121 9.368 1.00 0.00 H new ATOM 327 N TYR A 34 -4.311 -7.687 6.003 1.00 0.00 N ATOM 328 CA TYR A 34 -3.617 -8.400 4.919 1.00 0.00 C ATOM 329 C TYR A 34 -2.877 -9.632 5.457 1.00 0.00 C ATOM 330 O TYR A 34 -2.803 -9.855 6.671 1.00 0.00 O ATOM 331 CB TYR A 34 -2.662 -7.436 4.131 1.00 0.00 C ATOM 332 CG TYR A 34 -3.162 -7.113 2.727 1.00 0.00 C ATOM 333 CD1 TYR A 34 -4.217 -6.218 2.529 1.00 0.00 C ATOM 334 CD2 TYR A 34 -2.602 -7.726 1.601 1.00 0.00 C ATOM 335 CE1 TYR A 34 -4.687 -5.948 1.265 1.00 0.00 C ATOM 336 CE2 TYR A 34 -3.069 -7.451 0.337 1.00 0.00 C ATOM 337 CZ TYR A 34 -4.113 -6.568 0.174 1.00 0.00 C ATOM 338 OH TYR A 34 -4.584 -6.303 -1.087 1.00 0.00 O ATOM 0 H TYR A 34 -3.680 -7.177 6.621 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.365 -8.758 4.212 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -2.549 -6.508 4.692 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.673 -7.890 4.062 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.670 -5.732 3.380 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.790 -8.427 1.726 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.502 -5.253 1.127 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.619 -7.925 -0.523 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.071 -6.819 -1.743 1.00 0.00 H new ATOM 348 N GLU A 35 -2.350 -10.417 4.502 1.00 0.00 N ATOM 349 CA GLU A 35 -1.714 -11.746 4.719 1.00 0.00 C ATOM 350 C GLU A 35 -0.642 -11.736 5.842 1.00 0.00 C ATOM 351 O GLU A 35 -0.500 -12.710 6.589 1.00 0.00 O ATOM 352 CB GLU A 35 -1.078 -12.214 3.374 1.00 0.00 C ATOM 353 CG GLU A 35 -2.002 -12.090 2.129 1.00 0.00 C ATOM 354 CD GLU A 35 -3.234 -13.015 2.152 1.00 0.00 C ATOM 355 OE1 GLU A 35 -4.279 -12.638 2.729 1.00 0.00 O ATOM 356 OE2 GLU A 35 -3.165 -14.125 1.578 1.00 0.00 O ATOM 0 H GLU A 35 -2.351 -10.142 3.520 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.489 -12.438 5.048 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.174 -11.632 3.196 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.772 -13.255 3.478 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.341 -11.057 2.045 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.417 -12.307 1.235 1.00 0.00 H new ATOM 363 N GLU A 36 0.097 -10.620 5.943 1.00 0.00 N ATOM 364 CA GLU A 36 1.181 -10.432 6.943 1.00 0.00 C ATOM 365 C GLU A 36 1.145 -9.016 7.542 1.00 0.00 C ATOM 366 O GLU A 36 2.011 -8.641 8.343 1.00 0.00 O ATOM 367 CB GLU A 36 2.544 -10.692 6.259 1.00 0.00 C ATOM 368 CG GLU A 36 2.771 -9.878 4.964 1.00 0.00 C ATOM 369 CD GLU A 36 4.053 -10.276 4.225 1.00 0.00 C ATOM 370 OE1 GLU A 36 4.202 -11.473 3.895 1.00 0.00 O ATOM 371 OE2 GLU A 36 4.907 -9.406 3.961 1.00 0.00 O ATOM 0 H GLU A 36 -0.035 -9.813 5.333 1.00 0.00 H new ATOM 0 HA GLU A 36 1.036 -11.138 7.761 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.342 -10.460 6.965 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.624 -11.754 6.026 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.918 -10.016 4.300 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.815 -8.817 5.211 1.00 0.00 H new ATOM 378 N ILE A 37 0.133 -8.240 7.136 1.00 0.00 N ATOM 379 CA ILE A 37 -0.006 -6.812 7.467 1.00 0.00 C ATOM 380 C ILE A 37 -1.307 -6.620 8.261 1.00 0.00 C ATOM 381 O ILE A 37 -2.297 -7.305 8.000 1.00 0.00 O ATOM 382 CB ILE A 37 -0.046 -5.975 6.138 1.00 0.00 C ATOM 383 CG1 ILE A 37 1.203 -6.292 5.237 1.00 0.00 C ATOM 384 CG2 ILE A 37 -0.165 -4.457 6.403 1.00 0.00 C ATOM 385 CD1 ILE A 37 0.919 -6.301 3.751 1.00 0.00 C ATOM 0 H ILE A 37 -0.629 -8.592 6.556 1.00 0.00 H new ATOM 0 HA ILE A 37 0.838 -6.473 8.068 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.945 -6.275 5.600 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.979 -5.554 5.441 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.604 -7.264 5.523 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.189 -3.923 5.453 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -1.082 -4.255 6.956 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.692 -4.121 6.987 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.836 -6.528 3.207 1.00 0.00 H new ATOM 0 HD12 ILE A 37 0.168 -7.059 3.529 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.549 -5.322 3.445 1.00 0.00 H new ATOM 397 N SER A 38 -1.300 -5.706 9.228 1.00 0.00 N ATOM 398 CA SER A 38 -2.478 -5.414 10.058 1.00 0.00 C ATOM 399 C SER A 38 -3.310 -4.275 9.448 1.00 0.00 C ATOM 400 O SER A 38 -2.779 -3.427 8.718 1.00 0.00 O ATOM 401 CB SER A 38 -2.009 -5.025 11.472 1.00 0.00 C ATOM 402 OG SER A 38 -1.231 -6.062 12.058 1.00 0.00 O ATOM 0 H SER A 38 -0.481 -5.145 9.462 1.00 0.00 H new ATOM 0 HA SER A 38 -3.108 -6.302 10.106 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.421 -4.108 11.424 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.875 -4.816 12.101 1.00 0.00 H new ATOM 0 HG SER A 38 -0.944 -5.789 12.955 1.00 0.00 H new ATOM 408 N ALA A 39 -4.619 -4.268 9.751 1.00 0.00 N ATOM 409 CA ALA A 39 -5.479 -3.108 9.503 1.00 0.00 C ATOM 410 C ALA A 39 -5.109 -2.019 10.523 1.00 0.00 C ATOM 411 O ALA A 39 -5.256 -2.218 11.737 1.00 0.00 O ATOM 412 CB ALA A 39 -6.958 -3.497 9.619 1.00 0.00 C ATOM 0 H ALA A 39 -5.104 -5.061 10.171 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.327 -2.733 8.491 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.580 -2.622 9.431 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.189 -4.270 8.887 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.157 -3.876 10.622 1.00 0.00 H new ATOM 418 N GLY A 40 -4.605 -0.892 10.012 1.00 0.00 N ATOM 419 CA GLY A 40 -4.056 0.182 10.841 1.00 0.00 C ATOM 420 C GLY A 40 -2.543 0.310 10.697 1.00 0.00 C ATOM 421 O GLY A 40 -1.948 1.243 11.247 1.00 0.00 O ATOM 0 H GLY A 40 -4.567 -0.700 9.011 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.526 1.126 10.566 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.305 -0.005 11.886 1.00 0.00 H new ATOM 425 N ASP A 41 -1.919 -0.627 9.948 1.00 0.00 N ATOM 426 CA ASP A 41 -0.469 -0.585 9.659 1.00 0.00 C ATOM 427 C ASP A 41 -0.184 0.420 8.535 1.00 0.00 C ATOM 428 O ASP A 41 -1.067 0.724 7.733 1.00 0.00 O ATOM 429 CB ASP A 41 0.061 -1.994 9.280 1.00 0.00 C ATOM 430 CG ASP A 41 1.597 -2.054 9.128 1.00 0.00 C ATOM 431 OD1 ASP A 41 2.300 -1.480 9.982 1.00 0.00 O ATOM 432 OD2 ASP A 41 2.105 -2.700 8.191 1.00 0.00 O ATOM 0 H ASP A 41 -2.400 -1.424 9.532 1.00 0.00 H new ATOM 0 HA ASP A 41 0.053 -0.261 10.559 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.249 -2.708 10.044 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.401 -2.308 8.344 1.00 0.00 H new ATOM 437 N GLU A 42 1.055 0.937 8.486 1.00 0.00 N ATOM 438 CA GLU A 42 1.458 1.976 7.526 1.00 0.00 C ATOM 439 C GLU A 42 2.752 1.587 6.801 1.00 0.00 C ATOM 440 O GLU A 42 3.531 0.754 7.281 1.00 0.00 O ATOM 441 CB GLU A 42 1.600 3.332 8.248 1.00 0.00 C ATOM 442 CG GLU A 42 0.265 3.910 8.755 1.00 0.00 C ATOM 443 CD GLU A 42 0.405 5.269 9.440 1.00 0.00 C ATOM 444 OE1 GLU A 42 0.747 6.247 8.752 1.00 0.00 O ATOM 445 OE2 GLU A 42 0.164 5.369 10.661 1.00 0.00 O ATOM 0 H GLU A 42 1.806 0.645 9.112 1.00 0.00 H new ATOM 0 HA GLU A 42 0.682 2.071 6.766 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.278 3.214 9.093 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.060 4.049 7.568 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.422 4.006 7.914 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -0.184 3.205 9.455 1.00 0.00 H new ATOM 452 N GLY A 43 2.949 2.206 5.629 1.00 0.00 N ATOM 453 CA GLY A 43 4.032 1.853 4.717 1.00 0.00 C ATOM 454 C GLY A 43 4.520 3.037 3.912 1.00 0.00 C ATOM 455 O GLY A 43 4.177 4.179 4.214 1.00 0.00 O ATOM 0 H GLY A 43 2.358 2.966 5.291 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.863 1.439 5.288 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.691 1.072 4.038 1.00 0.00 H new ATOM 459 N GLU A 44 5.313 2.754 2.868 1.00 0.00 N ATOM 460 CA GLU A 44 5.782 3.769 1.913 1.00 0.00 C ATOM 461 C GLU A 44 5.638 3.226 0.495 1.00 0.00 C ATOM 462 O GLU A 44 5.944 2.053 0.258 1.00 0.00 O ATOM 463 CB GLU A 44 7.262 4.155 2.169 1.00 0.00 C ATOM 464 CG GLU A 44 7.815 5.215 1.192 1.00 0.00 C ATOM 465 CD GLU A 44 9.309 5.509 1.383 1.00 0.00 C ATOM 466 OE1 GLU A 44 10.145 4.724 0.880 1.00 0.00 O ATOM 467 OE2 GLU A 44 9.653 6.522 2.027 1.00 0.00 O ATOM 0 H GLU A 44 5.648 1.813 2.662 1.00 0.00 H new ATOM 0 HA GLU A 44 5.174 4.665 2.042 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.357 4.531 3.188 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.877 3.258 2.101 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.648 4.876 0.170 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.253 6.140 1.317 1.00 0.00 H new ATOM 474 N PHE A 45 5.194 4.085 -0.438 1.00 0.00 N ATOM 475 CA PHE A 45 5.099 3.743 -1.860 1.00 0.00 C ATOM 476 C PHE A 45 6.513 3.599 -2.437 1.00 0.00 C ATOM 477 O PHE A 45 7.296 4.550 -2.421 1.00 0.00 O ATOM 478 CB PHE A 45 4.287 4.830 -2.610 1.00 0.00 C ATOM 479 CG PHE A 45 4.012 4.537 -4.095 1.00 0.00 C ATOM 480 CD1 PHE A 45 4.970 4.799 -5.066 1.00 0.00 C ATOM 481 CD2 PHE A 45 2.785 4.046 -4.520 1.00 0.00 C ATOM 482 CE1 PHE A 45 4.718 4.585 -6.401 1.00 0.00 C ATOM 483 CE2 PHE A 45 2.533 3.825 -5.856 1.00 0.00 C ATOM 484 CZ PHE A 45 3.499 4.101 -6.795 1.00 0.00 C ATOM 0 H PHE A 45 4.892 5.035 -0.224 1.00 0.00 H new ATOM 0 HA PHE A 45 4.577 2.794 -1.984 1.00 0.00 H new ATOM 0 HB2 PHE A 45 3.333 4.964 -2.100 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.823 5.776 -2.536 1.00 0.00 H new ATOM 0 HD1 PHE A 45 5.935 5.180 -4.766 1.00 0.00 H new ATOM 0 HD2 PHE A 45 2.016 3.834 -3.792 1.00 0.00 H new ATOM 0 HE1 PHE A 45 5.479 4.798 -7.137 1.00 0.00 H new ATOM 0 HE2 PHE A 45 1.575 3.434 -6.167 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.296 3.936 -7.843 1.00 0.00 H new ATOM 494 N ARG A 46 6.819 2.398 -2.944 1.00 0.00 N ATOM 495 CA ARG A 46 8.145 2.057 -3.484 1.00 0.00 C ATOM 496 C ARG A 46 8.075 2.061 -5.015 1.00 0.00 C ATOM 497 O ARG A 46 8.931 2.639 -5.686 1.00 0.00 O ATOM 498 CB ARG A 46 8.566 0.660 -2.950 1.00 0.00 C ATOM 499 CG ARG A 46 8.312 0.451 -1.442 1.00 0.00 C ATOM 500 CD ARG A 46 9.189 1.336 -0.540 1.00 0.00 C ATOM 501 NE ARG A 46 10.567 0.820 -0.469 1.00 0.00 N ATOM 502 CZ ARG A 46 11.489 1.156 0.446 1.00 0.00 C ATOM 503 NH1 ARG A 46 11.269 2.130 1.312 1.00 0.00 N ATOM 504 NH2 ARG A 46 12.650 0.519 0.470 1.00 0.00 N ATOM 0 H ARG A 46 6.150 1.629 -2.992 1.00 0.00 H new ATOM 0 HA ARG A 46 8.888 2.788 -3.167 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.026 -0.106 -3.507 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.627 0.512 -3.151 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.263 0.655 -1.227 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.490 -0.595 -1.194 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.199 2.356 -0.925 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.761 1.377 0.461 1.00 0.00 H new ATOM 0 HE ARG A 46 10.846 0.145 -1.181 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.386 2.641 1.292 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.982 2.371 2.000 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.839 -0.222 -0.205 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.355 0.770 1.163 1.00 0.00 H new ATOM 518 N GLN A 47 7.021 1.401 -5.532 1.00 0.00 N ATOM 519 CA GLN A 47 6.697 1.329 -6.970 1.00 0.00 C ATOM 520 C GLN A 47 5.323 0.656 -7.138 1.00 0.00 C ATOM 521 O GLN A 47 4.885 -0.111 -6.264 1.00 0.00 O ATOM 522 CB GLN A 47 7.775 0.541 -7.796 1.00 0.00 C ATOM 523 CG GLN A 47 7.848 -0.992 -7.533 1.00 0.00 C ATOM 524 CD GLN A 47 8.337 -1.366 -6.129 1.00 0.00 C ATOM 525 OE1 GLN A 47 7.423 -1.411 -5.166 1.00 0.00 O flip ATOM 526 NE2 GLN A 47 9.529 -1.567 -5.904 1.00 0.00 N flip ATOM 0 H GLN A 47 6.357 0.892 -4.949 1.00 0.00 H new ATOM 0 HA GLN A 47 6.682 2.347 -7.358 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.579 0.699 -8.856 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.753 0.973 -7.585 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.859 -1.423 -7.688 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.512 -1.444 -8.269 1.00 0.00 H new ATOM 0 HE21 GLN A 47 10.206 -1.525 -6.666 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.841 -1.776 -4.956 1.00 0.00 H new ATOM 535 N SER A 48 4.667 0.924 -8.268 1.00 0.00 N ATOM 536 CA SER A 48 3.380 0.307 -8.625 1.00 0.00 C ATOM 537 C SER A 48 3.457 -0.312 -10.016 1.00 0.00 C ATOM 538 O SER A 48 4.489 -0.241 -10.699 1.00 0.00 O ATOM 539 CB SER A 48 2.264 1.368 -8.588 1.00 0.00 C ATOM 540 OG SER A 48 2.541 2.452 -9.465 1.00 0.00 O ATOM 0 H SER A 48 5.013 1.579 -8.969 1.00 0.00 H new ATOM 0 HA SER A 48 3.156 -0.478 -7.903 1.00 0.00 H new ATOM 0 HB2 SER A 48 1.315 0.908 -8.866 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.151 1.742 -7.571 1.00 0.00 H new ATOM 0 HG SER A 48 1.812 3.106 -9.418 1.00 0.00 H new ATOM 546 N ASN A 49 2.345 -0.933 -10.419 1.00 0.00 N ATOM 547 CA ASN A 49 2.133 -1.407 -11.789 1.00 0.00 C ATOM 548 C ASN A 49 0.916 -0.657 -12.355 1.00 0.00 C ATOM 549 O ASN A 49 -0.086 -0.488 -11.647 1.00 0.00 O ATOM 550 CB ASN A 49 1.908 -2.937 -11.807 1.00 0.00 C ATOM 551 CG ASN A 49 3.039 -3.730 -11.142 1.00 0.00 C ATOM 552 OD1 ASN A 49 4.027 -4.076 -11.780 1.00 0.00 O ATOM 553 ND2 ASN A 49 2.892 -4.030 -9.855 1.00 0.00 N ATOM 0 H ASN A 49 1.559 -1.123 -9.797 1.00 0.00 H new ATOM 0 HA ASN A 49 3.011 -1.210 -12.404 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.970 -3.164 -11.301 1.00 0.00 H new ATOM 0 HB3 ASN A 49 1.801 -3.268 -12.840 1.00 0.00 H new ATOM 0 HD21 ASN A 49 3.614 -4.563 -9.370 1.00 0.00 H new ATOM 0 HD22 ASN A 49 2.058 -3.727 -9.353 1.00 0.00 H new ATOM 600 N PRO A 53 -3.201 -4.092 -10.630 1.00 0.00 N ATOM 601 CA PRO A 53 -3.574 -3.366 -9.386 1.00 0.00 C ATOM 602 C PRO A 53 -2.686 -3.578 -8.100 1.00 0.00 C ATOM 603 O PRO A 53 -2.594 -2.629 -7.307 1.00 0.00 O ATOM 604 CB PRO A 53 -5.054 -3.778 -9.142 1.00 0.00 C ATOM 605 CG PRO A 53 -5.251 -5.036 -9.936 1.00 0.00 C ATOM 606 CD PRO A 53 -4.339 -4.910 -11.138 1.00 0.00 C ATOM 0 HA PRO A 53 -3.409 -2.301 -9.549 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -5.245 -3.948 -8.082 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -5.739 -2.996 -9.468 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -4.999 -5.916 -9.344 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -6.291 -5.146 -10.244 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.005 -5.885 -11.492 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.842 -4.423 -11.973 1.00 0.00 H new ATOM 614 N PRO A 54 -2.063 -4.777 -7.801 1.00 0.00 N ATOM 615 CA PRO A 54 -1.160 -4.905 -6.631 1.00 0.00 C ATOM 616 C PRO A 54 0.077 -3.972 -6.730 1.00 0.00 C ATOM 617 O PRO A 54 0.952 -4.152 -7.588 1.00 0.00 O ATOM 618 CB PRO A 54 -0.774 -6.409 -6.610 1.00 0.00 C ATOM 619 CG PRO A 54 -1.038 -6.881 -8.001 1.00 0.00 C ATOM 620 CD PRO A 54 -2.232 -6.087 -8.469 1.00 0.00 C ATOM 0 HA PRO A 54 -1.642 -4.594 -5.704 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.272 -6.547 -6.336 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.370 -6.962 -5.883 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.175 -6.711 -8.645 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.244 -7.951 -8.021 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -2.245 -5.985 -9.554 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -3.169 -6.565 -8.182 1.00 0.00 H new ATOM 628 N VAL A 55 0.067 -2.921 -5.897 1.00 0.00 N ATOM 629 CA VAL A 55 1.225 -2.037 -5.660 1.00 0.00 C ATOM 630 C VAL A 55 2.075 -2.601 -4.504 1.00 0.00 C ATOM 631 O VAL A 55 1.535 -3.066 -3.492 1.00 0.00 O ATOM 632 CB VAL A 55 0.778 -0.548 -5.350 1.00 0.00 C ATOM 633 CG1 VAL A 55 -0.374 -0.493 -4.314 1.00 0.00 C ATOM 634 CG2 VAL A 55 1.974 0.333 -4.886 1.00 0.00 C ATOM 0 H VAL A 55 -0.758 -2.654 -5.359 1.00 0.00 H new ATOM 0 HA VAL A 55 1.823 -2.007 -6.571 1.00 0.00 H new ATOM 0 HB VAL A 55 0.404 -0.137 -6.288 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.649 0.546 -4.131 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.237 -1.034 -4.701 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.046 -0.952 -3.381 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.624 1.345 -4.684 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.406 -0.089 -3.979 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.731 0.361 -5.670 1.00 0.00 H new ATOM 644 N GLN A 56 3.407 -2.589 -4.688 1.00 0.00 N ATOM 645 CA GLN A 56 4.357 -3.036 -3.664 1.00 0.00 C ATOM 646 C GLN A 56 4.748 -1.824 -2.787 1.00 0.00 C ATOM 647 O GLN A 56 5.242 -0.802 -3.290 1.00 0.00 O ATOM 648 CB GLN A 56 5.616 -3.702 -4.294 1.00 0.00 C ATOM 649 CG GLN A 56 5.400 -5.017 -5.073 1.00 0.00 C ATOM 650 CD GLN A 56 4.539 -4.869 -6.339 1.00 0.00 C ATOM 651 OE1 GLN A 56 5.039 -4.567 -7.419 1.00 0.00 O ATOM 652 NE2 GLN A 56 3.241 -5.074 -6.210 1.00 0.00 N ATOM 0 H GLN A 56 3.850 -2.270 -5.549 1.00 0.00 H new ATOM 0 HA GLN A 56 3.881 -3.798 -3.047 1.00 0.00 H new ATOM 0 HB2 GLN A 56 6.078 -2.981 -4.968 1.00 0.00 H new ATOM 0 HB3 GLN A 56 6.332 -3.896 -3.495 1.00 0.00 H new ATOM 0 HG2 GLN A 56 6.372 -5.423 -5.354 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.930 -5.745 -4.411 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.852 -5.324 -5.301 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.627 -4.982 -7.020 1.00 0.00 H new ATOM 661 N VAL A 57 4.522 -1.970 -1.476 1.00 0.00 N ATOM 662 CA VAL A 57 4.714 -0.913 -0.459 1.00 0.00 C ATOM 663 C VAL A 57 5.396 -1.530 0.760 1.00 0.00 C ATOM 664 O VAL A 57 5.043 -2.639 1.159 1.00 0.00 O ATOM 665 CB VAL A 57 3.334 -0.246 -0.040 1.00 0.00 C ATOM 666 CG1 VAL A 57 3.054 1.031 -0.846 1.00 0.00 C ATOM 667 CG2 VAL A 57 2.163 -1.237 -0.202 1.00 0.00 C ATOM 0 H VAL A 57 4.191 -2.848 -1.076 1.00 0.00 H new ATOM 0 HA VAL A 57 5.337 -0.124 -0.882 1.00 0.00 H new ATOM 0 HB VAL A 57 3.420 0.026 1.012 1.00 0.00 H new ATOM 0 HG11 VAL A 57 2.102 1.458 -0.531 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.851 1.753 -0.672 1.00 0.00 H new ATOM 0 HG13 VAL A 57 3.010 0.789 -1.908 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.232 -0.752 0.092 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.094 -1.552 -1.243 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.334 -2.108 0.430 1.00 0.00 H new ATOM 677 N PHE A 58 6.391 -0.822 1.322 1.00 0.00 N ATOM 678 CA PHE A 58 7.198 -1.333 2.445 1.00 0.00 C ATOM 679 C PHE A 58 6.446 -1.098 3.761 1.00 0.00 C ATOM 680 O PHE A 58 6.400 0.030 4.254 1.00 0.00 O ATOM 681 CB PHE A 58 8.582 -0.628 2.453 1.00 0.00 C ATOM 682 CG PHE A 58 9.596 -1.194 3.448 1.00 0.00 C ATOM 683 CD1 PHE A 58 10.452 -2.230 3.081 1.00 0.00 C ATOM 684 CD2 PHE A 58 9.701 -0.684 4.745 1.00 0.00 C ATOM 685 CE1 PHE A 58 11.375 -2.735 3.973 1.00 0.00 C ATOM 686 CE2 PHE A 58 10.625 -1.190 5.635 1.00 0.00 C ATOM 687 CZ PHE A 58 11.462 -2.216 5.248 1.00 0.00 C ATOM 0 H PHE A 58 6.657 0.113 1.014 1.00 0.00 H new ATOM 0 HA PHE A 58 7.363 -2.404 2.331 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.008 -0.688 1.451 1.00 0.00 H new ATOM 0 HB3 PHE A 58 8.432 0.429 2.673 1.00 0.00 H new ATOM 0 HD1 PHE A 58 10.392 -2.643 2.085 1.00 0.00 H new ATOM 0 HD2 PHE A 58 9.048 0.119 5.055 1.00 0.00 H new ATOM 0 HE1 PHE A 58 12.031 -3.539 3.672 1.00 0.00 H new ATOM 0 HE2 PHE A 58 10.693 -0.784 6.633 1.00 0.00 H new ATOM 0 HZ PHE A 58 12.186 -2.613 5.944 1.00 0.00 H new ATOM 697 N TRP A 59 5.893 -2.179 4.322 1.00 0.00 N ATOM 698 CA TRP A 59 5.075 -2.146 5.548 1.00 0.00 C ATOM 699 C TRP A 59 5.954 -2.329 6.779 1.00 0.00 C ATOM 700 O TRP A 59 6.770 -3.257 6.824 1.00 0.00 O ATOM 701 CB TRP A 59 3.997 -3.244 5.485 1.00 0.00 C ATOM 702 CG TRP A 59 3.042 -3.054 4.344 1.00 0.00 C ATOM 703 CD1 TRP A 59 3.050 -3.699 3.144 1.00 0.00 C ATOM 704 CD2 TRP A 59 1.961 -2.119 4.292 1.00 0.00 C ATOM 705 NE1 TRP A 59 2.025 -3.247 2.365 1.00 0.00 N ATOM 706 CE2 TRP A 59 1.343 -2.268 3.050 1.00 0.00 C ATOM 707 CE3 TRP A 59 1.456 -1.178 5.188 1.00 0.00 C ATOM 708 CZ2 TRP A 59 0.241 -1.502 2.674 1.00 0.00 C ATOM 709 CZ3 TRP A 59 0.369 -0.420 4.817 1.00 0.00 C ATOM 710 CH2 TRP A 59 -0.230 -0.585 3.568 1.00 0.00 C ATOM 0 H TRP A 59 6.000 -3.116 3.935 1.00 0.00 H new ATOM 0 HA TRP A 59 4.585 -1.175 5.621 1.00 0.00 H new ATOM 0 HB2 TRP A 59 4.480 -4.217 5.391 1.00 0.00 H new ATOM 0 HB3 TRP A 59 3.440 -3.254 6.422 1.00 0.00 H new ATOM 0 HD1 TRP A 59 3.763 -4.456 2.852 1.00 0.00 H new ATOM 0 HE1 TRP A 59 1.801 -3.581 1.428 1.00 0.00 H new ATOM 0 HE3 TRP A 59 1.911 -1.046 6.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -0.224 -1.630 1.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 -0.026 0.314 5.503 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -1.082 0.024 3.304 1.00 0.00 H new ATOM 721 N GLN A 60 5.777 -1.440 7.769 1.00 0.00 N ATOM 722 CA GLN A 60 6.624 -1.396 8.969 1.00 0.00 C ATOM 723 C GLN A 60 6.393 -2.603 9.908 1.00 0.00 C ATOM 724 O GLN A 60 7.331 -3.030 10.587 1.00 0.00 O ATOM 725 CB GLN A 60 6.436 -0.052 9.730 1.00 0.00 C ATOM 726 CG GLN A 60 5.001 0.229 10.203 1.00 0.00 C ATOM 727 CD GLN A 60 4.891 1.433 11.127 1.00 0.00 C ATOM 728 OE1 GLN A 60 4.692 2.564 10.688 1.00 0.00 O ATOM 729 NE2 GLN A 60 5.043 1.195 12.416 1.00 0.00 N ATOM 0 H GLN A 60 5.043 -0.732 7.759 1.00 0.00 H new ATOM 0 HA GLN A 60 7.657 -1.461 8.628 1.00 0.00 H new ATOM 0 HB2 GLN A 60 7.096 -0.047 10.597 1.00 0.00 H new ATOM 0 HB3 GLN A 60 6.755 0.764 9.081 1.00 0.00 H new ATOM 0 HG2 GLN A 60 4.365 0.390 9.333 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.618 -0.651 10.719 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.207 0.243 12.743 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.997 1.963 13.085 1.00 0.00 H new ATOM 738 N SER A 61 5.152 -3.148 9.949 1.00 0.00 N ATOM 739 CA SER A 61 4.814 -4.270 10.859 1.00 0.00 C ATOM 740 C SER A 61 5.499 -5.580 10.421 1.00 0.00 C ATOM 741 O SER A 61 6.089 -6.289 11.247 1.00 0.00 O ATOM 742 CB SER A 61 3.287 -4.476 10.935 1.00 0.00 C ATOM 743 OG SER A 61 2.936 -5.508 11.839 1.00 0.00 O ATOM 0 H SER A 61 4.375 -2.832 9.368 1.00 0.00 H new ATOM 0 HA SER A 61 5.185 -4.005 11.849 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.810 -3.546 11.244 1.00 0.00 H new ATOM 0 HB3 SER A 61 2.904 -4.717 9.943 1.00 0.00 H new ATOM 0 HG SER A 61 1.961 -5.607 11.860 1.00 0.00 H new ATOM 749 N THR A 62 5.429 -5.883 9.110 1.00 0.00 N ATOM 750 CA THR A 62 6.051 -7.092 8.536 1.00 0.00 C ATOM 751 C THR A 62 7.534 -6.823 8.168 1.00 0.00 C ATOM 752 O THR A 62 8.325 -7.764 8.005 1.00 0.00 O ATOM 753 CB THR A 62 5.245 -7.618 7.298 1.00 0.00 C ATOM 754 OG1 THR A 62 5.819 -8.842 6.818 1.00 0.00 O ATOM 755 CG2 THR A 62 5.179 -6.596 6.151 1.00 0.00 C ATOM 0 H THR A 62 4.945 -5.303 8.425 1.00 0.00 H new ATOM 0 HA THR A 62 6.027 -7.874 9.295 1.00 0.00 H new ATOM 0 HB THR A 62 4.224 -7.790 7.639 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.634 -8.936 5.860 1.00 0.00 H new ATOM 0 HG21 THR A 62 4.609 -7.016 5.322 1.00 0.00 H new ATOM 0 HG22 THR A 62 4.692 -5.686 6.502 1.00 0.00 H new ATOM 0 HG23 THR A 62 6.189 -6.361 5.815 1.00 0.00 H new ATOM 763 N GLY A 63 7.896 -5.526 8.057 1.00 0.00 N ATOM 764 CA GLY A 63 9.277 -5.104 7.787 1.00 0.00 C ATOM 765 C GLY A 63 9.719 -5.295 6.342 1.00 0.00 C ATOM 766 O GLY A 63 10.928 -5.328 6.068 1.00 0.00 O ATOM 0 H GLY A 63 7.240 -4.751 8.152 1.00 0.00 H new ATOM 0 HA2 GLY A 63 9.381 -4.051 8.051 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.949 -5.663 8.437 1.00 0.00 H new ATOM 770 N ARG A 64 8.752 -5.420 5.411 1.00 0.00 N ATOM 771 CA ARG A 64 9.047 -5.748 3.999 1.00 0.00 C ATOM 772 C ARG A 64 7.976 -5.210 3.042 1.00 0.00 C ATOM 773 O ARG A 64 6.869 -4.848 3.455 1.00 0.00 O ATOM 774 CB ARG A 64 9.219 -7.282 3.851 1.00 0.00 C ATOM 775 CG ARG A 64 7.975 -8.088 4.259 1.00 0.00 C ATOM 776 CD ARG A 64 8.228 -9.598 4.308 1.00 0.00 C ATOM 777 NE ARG A 64 8.682 -10.140 3.007 1.00 0.00 N ATOM 778 CZ ARG A 64 8.011 -11.019 2.245 1.00 0.00 C ATOM 779 NH1 ARG A 64 6.782 -11.409 2.561 1.00 0.00 N ATOM 780 NH2 ARG A 64 8.576 -11.481 1.141 1.00 0.00 N ATOM 0 H ARG A 64 7.759 -5.299 5.610 1.00 0.00 H new ATOM 0 HA ARG A 64 9.978 -5.255 3.721 1.00 0.00 H new ATOM 0 HB2 ARG A 64 9.466 -7.512 2.815 1.00 0.00 H new ATOM 0 HB3 ARG A 64 10.064 -7.604 4.459 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.636 -7.750 5.238 1.00 0.00 H new ATOM 0 HG3 ARG A 64 7.169 -7.883 3.554 1.00 0.00 H new ATOM 0 HD2 ARG A 64 8.978 -9.813 5.069 1.00 0.00 H new ATOM 0 HD3 ARG A 64 7.313 -10.107 4.610 1.00 0.00 H new ATOM 0 HE ARG A 64 9.585 -9.817 2.659 1.00 0.00 H new ATOM 0 HH11 ARG A 64 6.329 -11.040 3.397 1.00 0.00 H new ATOM 0 HH12 ARG A 64 6.291 -12.078 1.968 1.00 0.00 H new ATOM 0 HH21 ARG A 64 9.511 -11.169 0.877 1.00 0.00 H new ATOM 0 HH22 ARG A 64 8.077 -12.149 0.554 1.00 0.00 H new ATOM 794 N THR A 65 8.338 -5.196 1.752 1.00 0.00 N ATOM 795 CA THR A 65 7.509 -4.688 0.668 1.00 0.00 C ATOM 796 C THR A 65 6.582 -5.801 0.151 1.00 0.00 C ATOM 797 O THR A 65 7.064 -6.855 -0.283 1.00 0.00 O ATOM 798 CB THR A 65 8.439 -4.172 -0.484 1.00 0.00 C ATOM 799 OG1 THR A 65 9.598 -3.532 0.077 1.00 0.00 O ATOM 800 CG2 THR A 65 7.729 -3.169 -1.365 1.00 0.00 C ATOM 0 H THR A 65 9.240 -5.548 1.433 1.00 0.00 H new ATOM 0 HA THR A 65 6.890 -3.866 1.029 1.00 0.00 H new ATOM 0 HB THR A 65 8.723 -5.036 -1.085 1.00 0.00 H new ATOM 0 HG1 THR A 65 10.177 -3.212 -0.646 1.00 0.00 H new ATOM 0 HG21 THR A 65 8.404 -2.834 -2.152 1.00 0.00 H new ATOM 0 HG22 THR A 65 6.852 -3.636 -1.814 1.00 0.00 H new ATOM 0 HG23 THR A 65 7.418 -2.314 -0.765 1.00 0.00 H new ATOM 808 N TYR A 66 5.258 -5.570 0.198 1.00 0.00 N ATOM 809 CA TYR A 66 4.260 -6.602 -0.139 1.00 0.00 C ATOM 810 C TYR A 66 3.213 -6.064 -1.132 1.00 0.00 C ATOM 811 O TYR A 66 2.981 -4.851 -1.218 1.00 0.00 O ATOM 812 CB TYR A 66 3.577 -7.099 1.163 1.00 0.00 C ATOM 813 CG TYR A 66 2.848 -8.446 1.020 1.00 0.00 C ATOM 814 CD1 TYR A 66 3.579 -9.627 0.880 1.00 0.00 C ATOM 815 CD2 TYR A 66 1.451 -8.546 1.026 1.00 0.00 C ATOM 816 CE1 TYR A 66 2.951 -10.847 0.753 1.00 0.00 C ATOM 817 CE2 TYR A 66 0.823 -9.768 0.901 1.00 0.00 C ATOM 818 CZ TYR A 66 1.578 -10.915 0.766 1.00 0.00 C ATOM 819 OH TYR A 66 0.956 -12.136 0.624 1.00 0.00 O ATOM 0 H TYR A 66 4.853 -4.674 0.467 1.00 0.00 H new ATOM 0 HA TYR A 66 4.767 -7.437 -0.623 1.00 0.00 H new ATOM 0 HB2 TYR A 66 4.332 -7.189 1.944 1.00 0.00 H new ATOM 0 HB3 TYR A 66 2.863 -6.346 1.495 1.00 0.00 H new ATOM 0 HD1 TYR A 66 4.658 -9.584 0.871 1.00 0.00 H new ATOM 0 HD2 TYR A 66 0.855 -7.651 1.130 1.00 0.00 H new ATOM 0 HE1 TYR A 66 3.536 -11.748 0.643 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -0.255 -9.827 0.909 1.00 0.00 H new ATOM 0 HH TYR A 66 1.530 -12.840 0.992 1.00 0.00 H new ATOM 829 N TRP A 67 2.581 -7.009 -1.851 1.00 0.00 N ATOM 830 CA TRP A 67 1.568 -6.739 -2.882 1.00 0.00 C ATOM 831 C TRP A 67 0.208 -6.438 -2.225 1.00 0.00 C ATOM 832 O TRP A 67 -0.366 -7.318 -1.572 1.00 0.00 O ATOM 833 CB TRP A 67 1.433 -7.979 -3.818 1.00 0.00 C ATOM 834 CG TRP A 67 2.731 -8.470 -4.418 1.00 0.00 C ATOM 835 CD1 TRP A 67 3.284 -8.080 -5.598 1.00 0.00 C ATOM 836 CD2 TRP A 67 3.619 -9.464 -3.877 1.00 0.00 C ATOM 837 NE1 TRP A 67 4.465 -8.731 -5.806 1.00 0.00 N ATOM 838 CE2 TRP A 67 4.694 -9.590 -4.771 1.00 0.00 C ATOM 839 CE3 TRP A 67 3.614 -10.244 -2.719 1.00 0.00 C ATOM 840 CZ2 TRP A 67 5.752 -10.467 -4.548 1.00 0.00 C ATOM 841 CZ3 TRP A 67 4.659 -11.121 -2.497 1.00 0.00 C ATOM 842 CH2 TRP A 67 5.720 -11.224 -3.406 1.00 0.00 C ATOM 0 H TRP A 67 2.766 -8.004 -1.727 1.00 0.00 H new ATOM 0 HA TRP A 67 1.879 -5.872 -3.466 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.980 -8.794 -3.254 1.00 0.00 H new ATOM 0 HB3 TRP A 67 0.746 -7.731 -4.628 1.00 0.00 H new ATOM 0 HD1 TRP A 67 2.850 -7.358 -6.274 1.00 0.00 H new ATOM 0 HE1 TRP A 67 5.080 -8.597 -6.609 1.00 0.00 H new ATOM 0 HE3 TRP A 67 2.806 -10.163 -2.007 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 6.569 -10.548 -5.250 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 4.658 -11.736 -1.609 1.00 0.00 H new ATOM 0 HH2 TRP A 67 6.527 -11.912 -3.203 1.00 0.00 H new ATOM 853 N VAL A 68 -0.292 -5.192 -2.375 1.00 0.00 N ATOM 854 CA VAL A 68 -1.620 -4.789 -1.849 1.00 0.00 C ATOM 855 C VAL A 68 -2.456 -4.112 -2.948 1.00 0.00 C ATOM 856 O VAL A 68 -1.912 -3.532 -3.888 1.00 0.00 O ATOM 857 CB VAL A 68 -1.520 -3.841 -0.588 1.00 0.00 C ATOM 858 CG1 VAL A 68 -0.613 -4.446 0.516 1.00 0.00 C ATOM 859 CG2 VAL A 68 -1.068 -2.418 -0.979 1.00 0.00 C ATOM 0 H VAL A 68 0.205 -4.443 -2.858 1.00 0.00 H new ATOM 0 HA VAL A 68 -2.114 -5.705 -1.526 1.00 0.00 H new ATOM 0 HB VAL A 68 -2.523 -3.758 -0.170 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.570 -3.764 1.366 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -1.022 -5.403 0.839 1.00 0.00 H new ATOM 0 HG13 VAL A 68 0.391 -4.596 0.120 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -1.011 -1.796 -0.086 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -0.087 -2.465 -1.452 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -1.786 -1.987 -1.676 1.00 0.00 H new ATOM 869 N HIS A 69 -3.784 -4.166 -2.788 1.00 0.00 N ATOM 870 CA HIS A 69 -4.750 -3.649 -3.776 1.00 0.00 C ATOM 871 C HIS A 69 -5.061 -2.172 -3.490 1.00 0.00 C ATOM 872 O HIS A 69 -5.114 -1.771 -2.321 1.00 0.00 O ATOM 873 CB HIS A 69 -6.046 -4.497 -3.714 1.00 0.00 C ATOM 874 CG HIS A 69 -7.012 -4.248 -4.842 1.00 0.00 C ATOM 875 ND1 HIS A 69 -8.215 -3.594 -4.684 1.00 0.00 N ATOM 876 CD2 HIS A 69 -6.952 -4.599 -6.146 1.00 0.00 C ATOM 877 CE1 HIS A 69 -8.851 -3.561 -5.840 1.00 0.00 C ATOM 878 NE2 HIS A 69 -8.108 -4.163 -6.740 1.00 0.00 N ATOM 0 H HIS A 69 -4.226 -4.572 -1.963 1.00 0.00 H new ATOM 0 HA HIS A 69 -4.322 -3.720 -4.776 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -5.774 -5.553 -3.712 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -6.551 -4.296 -2.769 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -6.143 -5.126 -6.630 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -9.819 -3.115 -6.016 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -8.352 -4.286 -7.723 1.00 0.00 H new ATOM 887 N TRP A 70 -5.319 -1.391 -4.563 1.00 0.00 N ATOM 888 CA TRP A 70 -5.556 0.068 -4.472 1.00 0.00 C ATOM 889 C TRP A 70 -6.768 0.417 -3.585 1.00 0.00 C ATOM 890 O TRP A 70 -6.697 1.349 -2.792 1.00 0.00 O ATOM 891 CB TRP A 70 -5.756 0.695 -5.871 1.00 0.00 C ATOM 892 CG TRP A 70 -4.549 0.620 -6.773 1.00 0.00 C ATOM 893 CD1 TRP A 70 -4.386 -0.184 -7.863 1.00 0.00 C ATOM 894 CD2 TRP A 70 -3.341 1.393 -6.663 1.00 0.00 C ATOM 895 NE1 TRP A 70 -3.160 0.027 -8.431 1.00 0.00 N ATOM 896 CE2 TRP A 70 -2.501 0.995 -7.718 1.00 0.00 C ATOM 897 CE3 TRP A 70 -2.891 2.385 -5.777 1.00 0.00 C ATOM 898 CZ2 TRP A 70 -1.242 1.546 -7.911 1.00 0.00 C ATOM 899 CZ3 TRP A 70 -1.635 2.931 -5.971 1.00 0.00 C ATOM 900 CH2 TRP A 70 -0.826 2.513 -7.032 1.00 0.00 C ATOM 0 H TRP A 70 -5.369 -1.753 -5.515 1.00 0.00 H new ATOM 0 HA TRP A 70 -4.662 0.486 -4.009 1.00 0.00 H new ATOM 0 HB2 TRP A 70 -6.591 0.196 -6.362 1.00 0.00 H new ATOM 0 HB3 TRP A 70 -6.037 1.741 -5.749 1.00 0.00 H new ATOM 0 HD1 TRP A 70 -5.121 -0.887 -8.226 1.00 0.00 H new ATOM 0 HE1 TRP A 70 -2.795 -0.457 -9.251 1.00 0.00 H new ATOM 0 HE3 TRP A 70 -3.514 2.716 -4.959 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 -0.611 1.224 -8.726 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 -1.274 3.691 -5.294 1.00 0.00 H new ATOM 0 HH2 TRP A 70 0.148 2.961 -7.162 1.00 0.00 H new ATOM 911 N HIS A 71 -7.879 -0.339 -3.716 1.00 0.00 N ATOM 912 CA HIS A 71 -9.127 -0.044 -2.966 1.00 0.00 C ATOM 913 C HIS A 71 -8.937 -0.268 -1.446 1.00 0.00 C ATOM 914 O HIS A 71 -9.645 0.328 -0.633 1.00 0.00 O ATOM 915 CB HIS A 71 -10.314 -0.887 -3.505 1.00 0.00 C ATOM 916 CG HIS A 71 -11.689 -0.381 -3.117 1.00 0.00 C ATOM 917 ND1 HIS A 71 -12.087 0.758 -2.495 1.00 0.00 N flip ATOM 918 CD2 HIS A 71 -12.849 -1.046 -3.449 1.00 0.00 C flip ATOM 919 CE1 HIS A 71 -13.454 0.760 -2.476 1.00 0.00 C flip ATOM 920 NE2 HIS A 71 -13.889 -0.335 -3.055 1.00 0.00 N flip ATOM 0 H HIS A 71 -7.941 -1.153 -4.328 1.00 0.00 H new ATOM 0 HA HIS A 71 -9.362 1.009 -3.120 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -10.250 -0.922 -4.593 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -10.206 -1.910 -3.146 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -12.900 -2.000 -3.953 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -14.075 1.536 -2.053 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -14.868 -0.593 -3.180 1.00 0.00 H new ATOM 929 N MET A 72 -7.971 -1.134 -1.080 1.00 0.00 N ATOM 930 CA MET A 72 -7.614 -1.383 0.333 1.00 0.00 C ATOM 931 C MET A 72 -6.353 -0.601 0.746 1.00 0.00 C ATOM 932 O MET A 72 -5.953 -0.638 1.916 1.00 0.00 O ATOM 933 CB MET A 72 -7.476 -2.905 0.594 1.00 0.00 C ATOM 934 CG MET A 72 -8.823 -3.651 0.565 1.00 0.00 C ATOM 935 SD MET A 72 -8.668 -5.431 0.832 1.00 0.00 S ATOM 936 CE MET A 72 -7.748 -5.946 -0.618 1.00 0.00 C ATOM 0 H MET A 72 -7.421 -1.676 -1.747 1.00 0.00 H new ATOM 0 HA MET A 72 -8.423 -1.012 0.963 1.00 0.00 H new ATOM 0 HB2 MET A 72 -6.813 -3.337 -0.156 1.00 0.00 H new ATOM 0 HB3 MET A 72 -7.004 -3.059 1.564 1.00 0.00 H new ATOM 0 HG2 MET A 72 -9.477 -3.233 1.330 1.00 0.00 H new ATOM 0 HG3 MET A 72 -9.305 -3.477 -0.397 1.00 0.00 H new ATOM 0 HE1 MET A 72 -7.475 -6.997 -0.522 1.00 0.00 H new ATOM 0 HE2 MET A 72 -8.364 -5.811 -1.507 1.00 0.00 H new ATOM 0 HE3 MET A 72 -6.844 -5.344 -0.708 1.00 0.00 H new ATOM 946 N LEU A 73 -5.763 0.132 -0.208 1.00 0.00 N ATOM 947 CA LEU A 73 -4.662 1.063 0.054 1.00 0.00 C ATOM 948 C LEU A 73 -5.272 2.458 0.303 1.00 0.00 C ATOM 949 O LEU A 73 -5.980 3.003 -0.544 1.00 0.00 O ATOM 950 CB LEU A 73 -3.656 1.055 -1.150 1.00 0.00 C ATOM 951 CG LEU A 73 -2.225 1.668 -0.923 1.00 0.00 C ATOM 952 CD1 LEU A 73 -2.230 3.209 -0.865 1.00 0.00 C ATOM 953 CD2 LEU A 73 -1.558 1.064 0.332 1.00 0.00 C ATOM 0 H LEU A 73 -6.040 0.094 -1.189 1.00 0.00 H new ATOM 0 HA LEU A 73 -4.094 0.767 0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.529 0.021 -1.472 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.121 1.591 -1.977 1.00 0.00 H new ATOM 0 HG LEU A 73 -1.631 1.398 -1.796 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -1.214 3.570 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.615 3.607 -1.804 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -2.865 3.540 -0.043 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.570 1.504 0.467 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -2.172 1.275 1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -1.461 -0.015 0.209 1.00 0.00 H new ATOM 965 N GLU A 74 -4.992 3.003 1.483 1.00 0.00 N ATOM 966 CA GLU A 74 -5.398 4.354 1.904 1.00 0.00 C ATOM 967 C GLU A 74 -4.134 5.199 2.110 1.00 0.00 C ATOM 968 O GLU A 74 -3.072 4.647 2.368 1.00 0.00 O ATOM 969 CB GLU A 74 -6.229 4.251 3.221 1.00 0.00 C ATOM 970 CG GLU A 74 -6.631 5.596 3.866 1.00 0.00 C ATOM 971 CD GLU A 74 -7.564 5.433 5.079 1.00 0.00 C ATOM 972 OE1 GLU A 74 -7.126 4.878 6.108 1.00 0.00 O ATOM 973 OE2 GLU A 74 -8.746 5.841 5.003 1.00 0.00 O ATOM 0 H GLU A 74 -4.461 2.508 2.199 1.00 0.00 H new ATOM 0 HA GLU A 74 -6.020 4.829 1.145 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -7.136 3.683 3.013 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -5.654 3.678 3.948 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -5.731 6.126 4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -7.124 6.217 3.118 1.00 0.00 H new ATOM 980 N ILE A 75 -4.215 6.524 1.925 1.00 0.00 N ATOM 981 CA ILE A 75 -3.129 7.451 2.324 1.00 0.00 C ATOM 982 C ILE A 75 -3.595 8.379 3.458 1.00 0.00 C ATOM 983 O ILE A 75 -4.603 9.080 3.328 1.00 0.00 O ATOM 984 CB ILE A 75 -2.563 8.281 1.110 1.00 0.00 C ATOM 985 CG1 ILE A 75 -3.715 8.901 0.251 1.00 0.00 C ATOM 986 CG2 ILE A 75 -1.631 7.392 0.261 1.00 0.00 C ATOM 987 CD1 ILE A 75 -3.255 9.735 -0.930 1.00 0.00 C ATOM 0 H ILE A 75 -5.020 6.985 1.501 1.00 0.00 H new ATOM 0 HA ILE A 75 -2.307 6.837 2.691 1.00 0.00 H new ATOM 0 HB ILE A 75 -1.982 9.117 1.499 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -4.348 8.094 -0.118 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -4.335 9.523 0.896 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -1.242 7.970 -0.577 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.802 7.042 0.876 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.190 6.536 -0.117 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -4.124 10.121 -1.463 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.649 10.568 -0.573 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -2.662 9.116 -1.603 1.00 0.00 H new