USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=20 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 177:sc=-0.00862 USER MOD Set 1.2: A 72 MET CE :methyl -168:sc= -0.38 (180deg=-0.106) USER MOD Set 2.1: A 49 ASN :FLIP amide:sc= 0.447 F(o=-1.3,f=-0.15) USER MOD Set 2.2: A 56 GLN :FLIP amide:sc= -0.599 F(o=-1.3!,f=-0.15) USER MOD Set 3.1: A 19 GLN :FLIP amide:sc= -0.307 X(o=-0.13,f=-0.11) USER MOD Set 3.2: A 20 GLN :FLIP amide:sc= 0.193 F(o=-0.81,f=-0.11) USER MOD Single : A 14 TYR OH : rot 40:sc= -1.28! USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -41:sc= 0.377 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 MET CE :methyl -174:sc= -0.36 (180deg=-0.535) USER MOD Single : A 30 MET CE :methyl -147:sc= -1.04 (180deg=-3.17!) USER MOD Single : A 38 SER OG : rot 180:sc= -0.033 USER MOD Single : A 47 GLN :FLIP amide:sc= -3.62! C(o=-6.4!,f=-3.6!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.127 K(o=-0.13,f=-1) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -179:sc= 0.452 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 30:sc= -0.477 USER MOD Single : A 69 HIS : no HE2:sc= -0.268 X(o=-0.27,f=-0.092) USER MOD Single : A 71 HIS :FLIP no HD1:sc= -0.21 F(o=-1.4,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 14 -12.268 5.040 -5.067 1.00 0.00 N ATOM 2 CA TYR A 14 -11.182 5.450 -4.150 1.00 0.00 C ATOM 3 C TYR A 14 -9.835 4.811 -4.559 1.00 0.00 C ATOM 4 O TYR A 14 -8.770 5.396 -4.334 1.00 0.00 O ATOM 5 CB TYR A 14 -11.554 5.076 -2.687 1.00 0.00 C ATOM 6 CG TYR A 14 -10.441 5.326 -1.659 1.00 0.00 C ATOM 7 CD1 TYR A 14 -10.037 6.626 -1.347 1.00 0.00 C ATOM 8 CD2 TYR A 14 -9.783 4.267 -1.019 1.00 0.00 C ATOM 9 CE1 TYR A 14 -9.023 6.859 -0.445 1.00 0.00 C ATOM 10 CE2 TYR A 14 -8.774 4.501 -0.111 1.00 0.00 C ATOM 11 CZ TYR A 14 -8.398 5.799 0.172 1.00 0.00 C ATOM 12 OH TYR A 14 -7.378 6.040 1.056 1.00 0.00 O ATOM 0 HA TYR A 14 -11.063 6.532 -4.215 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -12.436 5.646 -2.394 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -11.830 4.022 -2.655 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -10.528 7.463 -1.821 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.072 3.250 -1.241 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.719 7.871 -0.222 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.280 3.674 0.377 1.00 0.00 H new ATOM 0 HH TYR A 14 -7.598 6.822 1.604 1.00 0.00 H new ATOM 22 N GLY A 15 -9.906 3.625 -5.182 1.00 0.00 N ATOM 23 CA GLY A 15 -8.711 2.911 -5.627 1.00 0.00 C ATOM 24 C GLY A 15 -8.036 3.572 -6.806 1.00 0.00 C ATOM 25 O GLY A 15 -6.806 3.624 -6.896 1.00 0.00 O ATOM 0 H GLY A 15 -10.782 3.144 -5.387 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.004 2.845 -4.800 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -8.983 1.890 -5.896 1.00 0.00 H new ATOM 29 N GLU A 16 -8.848 4.080 -7.722 1.00 0.00 N ATOM 30 CA GLU A 16 -8.364 4.863 -8.856 1.00 0.00 C ATOM 31 C GLU A 16 -7.867 6.227 -8.373 1.00 0.00 C ATOM 32 O GLU A 16 -6.850 6.716 -8.856 1.00 0.00 O ATOM 33 CB GLU A 16 -9.472 4.985 -9.926 1.00 0.00 C ATOM 34 CG GLU A 16 -9.667 3.708 -10.766 1.00 0.00 C ATOM 35 CD GLU A 16 -10.014 2.441 -9.949 1.00 0.00 C ATOM 36 OE1 GLU A 16 -11.158 2.335 -9.463 1.00 0.00 O ATOM 37 OE2 GLU A 16 -9.143 1.559 -9.779 1.00 0.00 O ATOM 0 H GLU A 16 -9.861 3.963 -7.702 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.519 4.356 -9.322 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.413 5.233 -9.435 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.232 5.814 -10.592 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.462 3.885 -11.491 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.755 3.520 -11.332 1.00 0.00 H new ATOM 44 N TYR A 17 -8.579 6.799 -7.377 1.00 0.00 N ATOM 45 CA TYR A 17 -8.224 8.089 -6.762 1.00 0.00 C ATOM 46 C TYR A 17 -6.807 8.053 -6.157 1.00 0.00 C ATOM 47 O TYR A 17 -6.002 8.950 -6.438 1.00 0.00 O ATOM 48 CB TYR A 17 -9.270 8.477 -5.673 1.00 0.00 C ATOM 49 CG TYR A 17 -8.810 9.581 -4.706 1.00 0.00 C ATOM 50 CD1 TYR A 17 -8.666 10.901 -5.133 1.00 0.00 C ATOM 51 CD2 TYR A 17 -8.487 9.293 -3.372 1.00 0.00 C ATOM 52 CE1 TYR A 17 -8.222 11.889 -4.273 1.00 0.00 C ATOM 53 CE2 TYR A 17 -8.042 10.277 -2.511 1.00 0.00 C ATOM 54 CZ TYR A 17 -7.912 11.576 -2.965 1.00 0.00 C ATOM 55 OH TYR A 17 -7.463 12.561 -2.114 1.00 0.00 O ATOM 0 H TYR A 17 -9.417 6.375 -6.979 1.00 0.00 H new ATOM 0 HA TYR A 17 -8.233 8.846 -7.546 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.185 8.804 -6.167 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.520 7.587 -5.095 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.906 11.156 -6.155 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.588 8.280 -3.010 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -8.118 12.905 -4.625 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.797 10.033 -1.488 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.291 12.176 -1.230 1.00 0.00 H new ATOM 65 N VAL A 18 -6.503 7.004 -5.351 1.00 0.00 N ATOM 66 CA VAL A 18 -5.176 6.867 -4.716 1.00 0.00 C ATOM 67 C VAL A 18 -4.094 6.726 -5.792 1.00 0.00 C ATOM 68 O VAL A 18 -3.059 7.353 -5.684 1.00 0.00 O ATOM 69 CB VAL A 18 -5.068 5.694 -3.656 1.00 0.00 C ATOM 70 CG1 VAL A 18 -6.004 5.945 -2.456 1.00 0.00 C ATOM 71 CG2 VAL A 18 -5.332 4.313 -4.282 1.00 0.00 C ATOM 0 H VAL A 18 -7.154 6.251 -5.130 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.023 7.782 -4.143 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.040 5.687 -3.294 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.910 5.125 -1.744 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.729 6.881 -1.970 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.035 6.006 -2.805 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.246 3.543 -3.515 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.336 4.292 -4.707 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.601 4.124 -5.069 1.00 0.00 H new ATOM 81 N GLN A 19 -4.403 5.975 -6.879 1.00 0.00 N ATOM 82 CA GLN A 19 -3.481 5.787 -8.021 1.00 0.00 C ATOM 83 C GLN A 19 -3.126 7.161 -8.642 1.00 0.00 C ATOM 84 O GLN A 19 -1.961 7.419 -8.968 1.00 0.00 O ATOM 85 CB GLN A 19 -4.120 4.814 -9.075 1.00 0.00 C ATOM 86 CG GLN A 19 -3.139 4.165 -10.097 1.00 0.00 C ATOM 87 CD GLN A 19 -2.591 5.103 -11.183 1.00 0.00 C ATOM 88 OE1 GLN A 19 -1.357 4.880 -11.621 1.00 0.00 O flip ATOM 89 NE2 GLN A 19 -3.267 6.034 -11.610 1.00 0.00 N flip ATOM 0 H GLN A 19 -5.292 5.487 -6.986 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.554 5.331 -7.673 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.632 4.016 -8.538 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -4.880 5.363 -9.631 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.297 3.744 -9.547 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -3.649 3.334 -10.584 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -4.212 6.182 -11.256 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -2.884 6.659 -12.319 1.00 0.00 H new ATOM 98 N GLN A 20 -4.142 8.047 -8.747 1.00 0.00 N ATOM 99 CA GLN A 20 -3.973 9.400 -9.324 1.00 0.00 C ATOM 100 C GLN A 20 -3.065 10.284 -8.431 1.00 0.00 C ATOM 101 O GLN A 20 -2.234 11.043 -8.942 1.00 0.00 O ATOM 102 CB GLN A 20 -5.343 10.122 -9.505 1.00 0.00 C ATOM 103 CG GLN A 20 -6.419 9.375 -10.312 1.00 0.00 C ATOM 104 CD GLN A 20 -5.970 8.911 -11.697 1.00 0.00 C ATOM 105 OE1 GLN A 20 -5.480 7.682 -11.787 1.00 0.00 O flip ATOM 106 NE2 GLN A 20 -6.084 9.645 -12.675 1.00 0.00 N flip ATOM 0 H GLN A 20 -5.093 7.847 -8.438 1.00 0.00 H new ATOM 0 HA GLN A 20 -3.506 9.263 -10.299 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.748 10.336 -8.516 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.160 11.081 -9.989 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.745 8.506 -9.740 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -7.286 10.026 -10.425 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -6.466 10.585 -12.566 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -5.797 9.315 -13.597 1.00 0.00 H new ATOM 115 N THR A 21 -3.237 10.172 -7.087 1.00 0.00 N ATOM 116 CA THR A 21 -2.616 11.101 -6.112 1.00 0.00 C ATOM 117 C THR A 21 -1.493 10.429 -5.261 1.00 0.00 C ATOM 118 O THR A 21 -1.027 11.010 -4.272 1.00 0.00 O ATOM 119 CB THR A 21 -3.737 11.742 -5.202 1.00 0.00 C ATOM 120 OG1 THR A 21 -3.215 12.837 -4.422 1.00 0.00 O ATOM 121 CG2 THR A 21 -4.399 10.724 -4.263 1.00 0.00 C ATOM 0 H THR A 21 -3.804 9.443 -6.655 1.00 0.00 H new ATOM 0 HA THR A 21 -2.120 11.891 -6.675 1.00 0.00 H new ATOM 0 HB THR A 21 -4.499 12.111 -5.888 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.329 12.599 -4.076 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.160 11.223 -3.663 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.863 9.933 -4.853 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.645 10.292 -3.605 1.00 0.00 H new ATOM 129 N LEU A 22 -1.030 9.224 -5.665 1.00 0.00 N ATOM 130 CA LEU A 22 0.026 8.481 -4.922 1.00 0.00 C ATOM 131 C LEU A 22 1.429 8.914 -5.402 1.00 0.00 C ATOM 132 O LEU A 22 1.818 8.651 -6.546 1.00 0.00 O ATOM 133 CB LEU A 22 -0.173 6.938 -5.064 1.00 0.00 C ATOM 134 CG LEU A 22 0.686 6.017 -4.142 1.00 0.00 C ATOM 135 CD1 LEU A 22 0.576 6.426 -2.661 1.00 0.00 C ATOM 136 CD2 LEU A 22 0.291 4.534 -4.331 1.00 0.00 C ATOM 0 H LEU A 22 -1.367 8.742 -6.499 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.059 8.726 -3.863 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.224 6.715 -4.879 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.033 6.665 -6.099 1.00 0.00 H new ATOM 0 HG LEU A 22 1.728 6.140 -4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.189 5.760 -2.053 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.925 7.452 -2.540 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.463 6.356 -2.340 1.00 0.00 H new ATOM 0 HD21 LEU A 22 0.902 3.909 -3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.761 4.403 -4.078 1.00 0.00 H new ATOM 0 HD23 LEU A 22 0.454 4.244 -5.369 1.00 0.00 H new ATOM 148 N GLN A 23 2.156 9.613 -4.518 1.00 0.00 N ATOM 149 CA GLN A 23 3.507 10.138 -4.787 1.00 0.00 C ATOM 150 C GLN A 23 4.565 9.071 -4.434 1.00 0.00 C ATOM 151 O GLN A 23 4.382 8.354 -3.436 1.00 0.00 O ATOM 152 CB GLN A 23 3.762 11.404 -3.927 1.00 0.00 C ATOM 153 CG GLN A 23 2.666 12.472 -3.992 1.00 0.00 C ATOM 154 CD GLN A 23 2.982 13.682 -3.118 1.00 0.00 C ATOM 155 OE1 GLN A 23 2.641 13.714 -1.934 1.00 0.00 O ATOM 156 NE2 GLN A 23 3.658 14.665 -3.687 1.00 0.00 N ATOM 0 H GLN A 23 1.819 9.834 -3.581 1.00 0.00 H new ATOM 0 HA GLN A 23 3.580 10.392 -5.845 1.00 0.00 H new ATOM 0 HB2 GLN A 23 3.887 11.098 -2.888 1.00 0.00 H new ATOM 0 HB3 GLN A 23 4.704 11.854 -4.242 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.539 12.796 -5.025 1.00 0.00 H new ATOM 0 HG3 GLN A 23 1.718 12.036 -3.676 1.00 0.00 H new ATOM 0 HE21 GLN A 23 3.922 14.600 -4.670 1.00 0.00 H new ATOM 0 HE22 GLN A 23 3.916 15.488 -3.143 1.00 0.00 H new ATOM 165 N PRO A 24 5.674 8.931 -5.241 1.00 0.00 N ATOM 166 CA PRO A 24 6.810 8.033 -4.906 1.00 0.00 C ATOM 167 C PRO A 24 7.504 8.454 -3.587 1.00 0.00 C ATOM 168 O PRO A 24 8.470 9.230 -3.578 1.00 0.00 O ATOM 169 CB PRO A 24 7.742 8.133 -6.146 1.00 0.00 C ATOM 170 CG PRO A 24 7.375 9.435 -6.790 1.00 0.00 C ATOM 171 CD PRO A 24 5.890 9.599 -6.548 1.00 0.00 C ATOM 0 HA PRO A 24 6.500 7.005 -4.719 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.792 8.117 -5.855 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.587 7.296 -6.827 1.00 0.00 H new ATOM 0 HG2 PRO A 24 7.938 10.261 -6.355 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.600 9.423 -7.856 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.603 10.650 -6.513 1.00 0.00 H new ATOM 0 HD3 PRO A 24 5.301 9.134 -7.338 1.00 0.00 H new ATOM 179 N GLY A 25 6.936 7.957 -2.477 1.00 0.00 N ATOM 180 CA GLY A 25 7.404 8.262 -1.131 1.00 0.00 C ATOM 181 C GLY A 25 6.617 9.407 -0.504 1.00 0.00 C ATOM 182 O GLY A 25 7.128 10.532 -0.398 1.00 0.00 O ATOM 0 H GLY A 25 6.133 7.328 -2.497 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.315 7.374 -0.505 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.462 8.523 -1.164 1.00 0.00 H new ATOM 186 N MET A 26 5.354 9.121 -0.100 1.00 0.00 N ATOM 187 CA MET A 26 4.467 10.108 0.559 1.00 0.00 C ATOM 188 C MET A 26 4.060 9.662 1.989 1.00 0.00 C ATOM 189 O MET A 26 4.307 10.414 2.930 1.00 0.00 O ATOM 190 CB MET A 26 3.211 10.432 -0.317 1.00 0.00 C ATOM 191 CG MET A 26 2.388 9.212 -0.771 1.00 0.00 C ATOM 192 SD MET A 26 0.909 9.642 -1.718 1.00 0.00 S ATOM 193 CE MET A 26 -0.061 10.561 -0.538 1.00 0.00 C ATOM 0 H MET A 26 4.925 8.204 -0.222 1.00 0.00 H new ATOM 0 HA MET A 26 5.042 11.029 0.662 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.559 11.099 0.246 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.538 10.978 -1.202 1.00 0.00 H new ATOM 0 HG2 MET A 26 3.021 8.564 -1.377 1.00 0.00 H new ATOM 0 HG3 MET A 26 2.092 8.638 0.107 1.00 0.00 H new ATOM 0 HE1 MET A 26 -1.037 10.787 -0.967 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.191 9.968 0.367 1.00 0.00 H new ATOM 0 HE3 MET A 26 0.451 11.491 -0.291 1.00 0.00 H new ATOM 203 N ARG A 27 3.414 8.462 2.094 1.00 0.00 N ATOM 204 CA ARG A 27 3.020 7.731 3.340 1.00 0.00 C ATOM 205 C ARG A 27 1.701 6.999 3.061 1.00 0.00 C ATOM 206 O ARG A 27 0.709 7.639 2.676 1.00 0.00 O ATOM 207 CB ARG A 27 2.845 8.600 4.624 1.00 0.00 C ATOM 208 CG ARG A 27 2.764 7.805 5.939 1.00 0.00 C ATOM 209 CD ARG A 27 3.978 6.890 6.113 1.00 0.00 C ATOM 210 NE ARG A 27 4.034 6.251 7.443 1.00 0.00 N ATOM 211 CZ ARG A 27 4.968 5.369 7.839 1.00 0.00 C ATOM 212 NH1 ARG A 27 5.867 4.885 6.988 1.00 0.00 N ATOM 213 NH2 ARG A 27 4.969 4.947 9.098 1.00 0.00 N ATOM 0 H ARG A 27 3.137 7.947 1.258 1.00 0.00 H new ATOM 0 HA ARG A 27 3.852 7.064 3.564 1.00 0.00 H new ATOM 0 HB2 ARG A 27 3.680 9.298 4.689 1.00 0.00 H new ATOM 0 HB3 ARG A 27 1.938 9.196 4.521 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.703 8.495 6.780 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.852 7.208 5.950 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.956 6.117 5.345 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.888 7.469 5.956 1.00 0.00 H new ATOM 0 HE ARG A 27 3.307 6.498 8.114 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.857 5.182 6.012 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.567 4.217 7.311 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.266 5.292 9.752 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.672 4.278 9.411 1.00 0.00 H new ATOM 227 N VAL A 28 1.693 5.666 3.247 1.00 0.00 N ATOM 228 CA VAL A 28 0.486 4.839 3.070 1.00 0.00 C ATOM 229 C VAL A 28 0.108 4.155 4.402 1.00 0.00 C ATOM 230 O VAL A 28 0.860 4.197 5.382 1.00 0.00 O ATOM 231 CB VAL A 28 0.626 3.780 1.900 1.00 0.00 C ATOM 232 CG1 VAL A 28 1.166 4.427 0.599 1.00 0.00 C ATOM 233 CG2 VAL A 28 1.468 2.555 2.317 1.00 0.00 C ATOM 0 H VAL A 28 2.519 5.135 3.523 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.321 5.509 2.773 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.379 3.415 1.689 1.00 0.00 H new ATOM 0 HG11 VAL A 28 1.247 3.667 -0.179 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.482 5.210 0.271 1.00 0.00 H new ATOM 0 HG13 VAL A 28 2.149 4.859 0.788 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.535 1.858 1.482 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.469 2.881 2.599 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.995 2.060 3.165 1.00 0.00 H new ATOM 243 N ARG A 29 -1.060 3.525 4.395 1.00 0.00 N ATOM 244 CA ARG A 29 -1.750 2.988 5.572 1.00 0.00 C ATOM 245 C ARG A 29 -2.545 1.752 5.119 1.00 0.00 C ATOM 246 O ARG A 29 -2.972 1.679 3.962 1.00 0.00 O ATOM 247 CB ARG A 29 -2.714 4.069 6.141 1.00 0.00 C ATOM 248 CG ARG A 29 -3.317 3.790 7.535 1.00 0.00 C ATOM 249 CD ARG A 29 -2.257 3.862 8.644 1.00 0.00 C ATOM 250 NE ARG A 29 -2.846 3.933 9.993 1.00 0.00 N ATOM 251 CZ ARG A 29 -2.436 4.751 10.979 1.00 0.00 C ATOM 252 NH1 ARG A 29 -1.431 5.608 10.793 1.00 0.00 N ATOM 253 NH2 ARG A 29 -3.048 4.720 12.149 1.00 0.00 N ATOM 0 H ARG A 29 -1.580 3.365 3.532 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.040 2.714 6.352 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.176 5.016 6.185 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.534 4.201 5.435 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -4.106 4.513 7.740 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.780 2.803 7.539 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -1.611 2.986 8.580 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -1.626 4.736 8.481 1.00 0.00 H new ATOM 0 HE ARG A 29 -3.629 3.311 10.196 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.958 5.651 9.890 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.135 6.220 11.554 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.826 4.078 12.301 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.742 5.338 12.901 1.00 0.00 H new ATOM 267 N MET A 30 -2.739 0.784 6.018 1.00 0.00 N ATOM 268 CA MET A 30 -3.455 -0.453 5.694 1.00 0.00 C ATOM 269 C MET A 30 -4.943 -0.249 5.991 1.00 0.00 C ATOM 270 O MET A 30 -5.335 -0.087 7.150 1.00 0.00 O ATOM 271 CB MET A 30 -2.870 -1.658 6.478 1.00 0.00 C ATOM 272 CG MET A 30 -3.338 -3.050 5.997 1.00 0.00 C ATOM 273 SD MET A 30 -2.540 -3.623 4.464 1.00 0.00 S ATOM 274 CE MET A 30 -3.415 -2.760 3.151 1.00 0.00 C ATOM 0 H MET A 30 -2.408 0.834 6.982 1.00 0.00 H new ATOM 0 HA MET A 30 -3.333 -0.684 4.636 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.783 -1.617 6.416 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.133 -1.548 7.530 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.146 -3.777 6.786 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.417 -3.024 5.843 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.460 -3.394 2.266 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.427 -2.526 3.481 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.889 -1.836 2.909 1.00 0.00 H new ATOM 284 N LEU A 31 -5.756 -0.226 4.922 1.00 0.00 N ATOM 285 CA LEU A 31 -7.192 0.080 5.003 1.00 0.00 C ATOM 286 C LEU A 31 -7.986 -1.136 5.529 1.00 0.00 C ATOM 287 O LEU A 31 -8.980 -0.978 6.255 1.00 0.00 O ATOM 288 CB LEU A 31 -7.709 0.524 3.606 1.00 0.00 C ATOM 289 CG LEU A 31 -9.166 1.068 3.550 1.00 0.00 C ATOM 290 CD1 LEU A 31 -9.337 2.323 4.436 1.00 0.00 C ATOM 291 CD2 LEU A 31 -9.597 1.341 2.095 1.00 0.00 C ATOM 0 H LEU A 31 -5.433 -0.420 3.974 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.342 0.897 5.709 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.041 1.296 3.224 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.635 -0.326 2.928 1.00 0.00 H new ATOM 0 HG LEU A 31 -9.824 0.298 3.953 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -10.366 2.676 4.373 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.102 2.073 5.471 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -8.663 3.107 4.090 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -10.619 1.720 2.083 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.930 2.080 1.651 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -9.547 0.416 1.521 1.00 0.00 H new ATOM 303 N ASP A 32 -7.511 -2.349 5.182 1.00 0.00 N ATOM 304 CA ASP A 32 -8.134 -3.619 5.597 1.00 0.00 C ATOM 305 C ASP A 32 -7.038 -4.663 5.824 1.00 0.00 C ATOM 306 O ASP A 32 -5.967 -4.579 5.217 1.00 0.00 O ATOM 307 CB ASP A 32 -9.160 -4.105 4.539 1.00 0.00 C ATOM 308 CG ASP A 32 -9.956 -5.353 4.971 1.00 0.00 C ATOM 309 OD1 ASP A 32 -10.546 -5.341 6.071 1.00 0.00 O ATOM 310 OD2 ASP A 32 -9.987 -6.353 4.224 1.00 0.00 O ATOM 0 H ASP A 32 -6.680 -2.474 4.603 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.680 -3.466 6.528 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -9.859 -3.296 4.326 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -8.634 -4.325 3.610 1.00 0.00 H new ATOM 315 N ASP A 33 -7.332 -5.650 6.685 1.00 0.00 N ATOM 316 CA ASP A 33 -6.344 -6.645 7.155 1.00 0.00 C ATOM 317 C ASP A 33 -5.800 -7.496 5.992 1.00 0.00 C ATOM 318 O ASP A 33 -6.543 -7.867 5.082 1.00 0.00 O ATOM 319 CB ASP A 33 -6.950 -7.560 8.248 1.00 0.00 C ATOM 320 CG ASP A 33 -5.918 -8.559 8.820 1.00 0.00 C ATOM 321 OD1 ASP A 33 -5.029 -8.124 9.588 1.00 0.00 O ATOM 322 OD2 ASP A 33 -5.980 -9.767 8.499 1.00 0.00 O ATOM 0 H ASP A 33 -8.263 -5.784 7.078 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.511 -6.090 7.588 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -7.342 -6.944 9.057 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.792 -8.111 7.830 1.00 0.00 H new ATOM 327 N TYR A 34 -4.502 -7.807 6.053 1.00 0.00 N ATOM 328 CA TYR A 34 -3.781 -8.526 4.990 1.00 0.00 C ATOM 329 C TYR A 34 -3.064 -9.758 5.552 1.00 0.00 C ATOM 330 O TYR A 34 -2.982 -9.941 6.770 1.00 0.00 O ATOM 331 CB TYR A 34 -2.785 -7.570 4.248 1.00 0.00 C ATOM 332 CG TYR A 34 -3.239 -7.216 2.828 1.00 0.00 C ATOM 333 CD1 TYR A 34 -4.141 -6.177 2.594 1.00 0.00 C ATOM 334 CD2 TYR A 34 -2.780 -7.940 1.725 1.00 0.00 C ATOM 335 CE1 TYR A 34 -4.565 -5.872 1.315 1.00 0.00 C ATOM 336 CE2 TYR A 34 -3.205 -7.640 0.446 1.00 0.00 C ATOM 337 CZ TYR A 34 -4.093 -6.604 0.245 1.00 0.00 C ATOM 338 OH TYR A 34 -4.516 -6.299 -1.033 1.00 0.00 O ATOM 0 H TYR A 34 -3.913 -7.565 6.850 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.510 -8.876 4.259 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -2.672 -6.653 4.826 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.803 -8.042 4.203 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.514 -5.601 3.428 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -2.080 -8.749 1.875 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.263 -5.064 1.153 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.843 -8.215 -0.394 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.054 -6.875 -1.677 1.00 0.00 H new ATOM 348 N GLU A 35 -2.528 -10.563 4.615 1.00 0.00 N ATOM 349 CA GLU A 35 -1.879 -11.875 4.867 1.00 0.00 C ATOM 350 C GLU A 35 -0.858 -11.838 6.031 1.00 0.00 C ATOM 351 O GLU A 35 -0.753 -12.784 6.823 1.00 0.00 O ATOM 352 CB GLU A 35 -1.142 -12.326 3.569 1.00 0.00 C ATOM 353 CG GLU A 35 -1.976 -12.242 2.271 1.00 0.00 C ATOM 354 CD GLU A 35 -3.249 -13.097 2.313 1.00 0.00 C ATOM 355 OE1 GLU A 35 -3.144 -14.342 2.256 1.00 0.00 O ATOM 356 OE2 GLU A 35 -4.360 -12.532 2.409 1.00 0.00 O ATOM 0 H GLU A 35 -2.532 -10.314 3.626 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.665 -12.574 5.151 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -0.249 -11.714 3.447 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.808 -13.355 3.700 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -2.250 -11.203 2.090 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -1.360 -12.560 1.430 1.00 0.00 H new ATOM 363 N GLU A 36 -0.129 -10.717 6.108 1.00 0.00 N ATOM 364 CA GLU A 36 1.012 -10.536 7.024 1.00 0.00 C ATOM 365 C GLU A 36 1.025 -9.123 7.637 1.00 0.00 C ATOM 366 O GLU A 36 1.924 -8.779 8.414 1.00 0.00 O ATOM 367 CB GLU A 36 2.296 -10.803 6.209 1.00 0.00 C ATOM 368 CG GLU A 36 2.435 -9.931 4.938 1.00 0.00 C ATOM 369 CD GLU A 36 3.582 -10.388 4.033 1.00 0.00 C ATOM 370 OE1 GLU A 36 3.563 -11.562 3.597 1.00 0.00 O ATOM 371 OE2 GLU A 36 4.494 -9.593 3.745 1.00 0.00 O ATOM 0 H GLU A 36 -0.315 -9.898 5.530 1.00 0.00 H new ATOM 0 HA GLU A 36 0.938 -11.229 7.862 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.161 -10.632 6.849 1.00 0.00 H new ATOM 0 HB3 GLU A 36 2.317 -11.854 5.919 1.00 0.00 H new ATOM 0 HG2 GLU A 36 1.501 -9.961 4.377 1.00 0.00 H new ATOM 0 HG3 GLU A 36 2.599 -8.894 5.230 1.00 0.00 H new ATOM 378 N ILE A 37 0.031 -8.308 7.254 1.00 0.00 N ATOM 379 CA ILE A 37 -0.083 -6.895 7.655 1.00 0.00 C ATOM 380 C ILE A 37 -1.405 -6.691 8.423 1.00 0.00 C ATOM 381 O ILE A 37 -2.424 -7.271 8.053 1.00 0.00 O ATOM 382 CB ILE A 37 -0.056 -5.967 6.377 1.00 0.00 C ATOM 383 CG1 ILE A 37 1.125 -6.360 5.402 1.00 0.00 C ATOM 384 CG2 ILE A 37 0.021 -4.470 6.771 1.00 0.00 C ATOM 385 CD1 ILE A 37 0.775 -6.294 3.922 1.00 0.00 C ATOM 0 H ILE A 37 -0.729 -8.616 6.647 1.00 0.00 H new ATOM 0 HA ILE A 37 0.757 -6.631 8.298 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.992 -6.123 5.841 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.970 -5.698 5.592 1.00 0.00 H new ATOM 0 HG13 ILE A 37 1.453 -7.372 5.639 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.038 -3.857 5.870 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.849 -4.207 7.372 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.928 -4.292 7.348 1.00 0.00 H new ATOM 0 HD11 ILE A 37 1.644 -6.580 3.329 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -0.048 -6.977 3.712 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.478 -5.278 3.663 1.00 0.00 H new ATOM 397 N SER A 38 -1.382 -5.869 9.477 1.00 0.00 N ATOM 398 CA SER A 38 -2.582 -5.540 10.266 1.00 0.00 C ATOM 399 C SER A 38 -3.257 -4.274 9.696 1.00 0.00 C ATOM 400 O SER A 38 -2.557 -3.355 9.259 1.00 0.00 O ATOM 401 CB SER A 38 -2.173 -5.320 11.739 1.00 0.00 C ATOM 402 OG SER A 38 -1.140 -4.351 11.853 1.00 0.00 O ATOM 0 H SER A 38 -0.534 -5.411 9.810 1.00 0.00 H new ATOM 0 HA SER A 38 -3.296 -6.362 10.212 1.00 0.00 H new ATOM 0 HB2 SER A 38 -3.041 -4.998 12.315 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.837 -6.264 12.169 1.00 0.00 H new ATOM 0 HG SER A 38 -0.905 -4.233 12.797 1.00 0.00 H new ATOM 408 N ALA A 39 -4.609 -4.233 9.688 1.00 0.00 N ATOM 409 CA ALA A 39 -5.369 -3.013 9.336 1.00 0.00 C ATOM 410 C ALA A 39 -5.042 -1.880 10.331 1.00 0.00 C ATOM 411 O ALA A 39 -5.296 -2.013 11.536 1.00 0.00 O ATOM 412 CB ALA A 39 -6.877 -3.305 9.328 1.00 0.00 C ATOM 0 H ALA A 39 -5.197 -5.033 9.922 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.077 -2.694 8.336 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.422 -2.398 9.067 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.093 -4.082 8.594 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.187 -3.643 10.317 1.00 0.00 H new ATOM 418 N GLY A 40 -4.458 -0.788 9.812 1.00 0.00 N ATOM 419 CA GLY A 40 -3.993 0.338 10.632 1.00 0.00 C ATOM 420 C GLY A 40 -2.470 0.450 10.663 1.00 0.00 C ATOM 421 O GLY A 40 -1.923 1.399 11.239 1.00 0.00 O ATOM 0 H GLY A 40 -4.296 -0.663 8.813 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.414 1.265 10.243 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.366 0.221 11.649 1.00 0.00 H new ATOM 425 N ASP A 41 -1.782 -0.525 10.028 1.00 0.00 N ATOM 426 CA ASP A 41 -0.310 -0.508 9.873 1.00 0.00 C ATOM 427 C ASP A 41 0.081 0.472 8.755 1.00 0.00 C ATOM 428 O ASP A 41 -0.732 0.771 7.893 1.00 0.00 O ATOM 429 CB ASP A 41 0.220 -1.931 9.560 1.00 0.00 C ATOM 430 CG ASP A 41 1.749 -2.035 9.628 1.00 0.00 C ATOM 431 OD1 ASP A 41 2.286 -1.997 10.755 1.00 0.00 O ATOM 432 OD2 ASP A 41 2.417 -2.151 8.573 1.00 0.00 O ATOM 0 H ASP A 41 -2.228 -1.342 9.611 1.00 0.00 H new ATOM 0 HA ASP A 41 0.142 -0.177 10.808 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -0.217 -2.638 10.265 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.114 -2.225 8.565 1.00 0.00 H new ATOM 437 N GLU A 42 1.317 0.986 8.775 1.00 0.00 N ATOM 438 CA GLU A 42 1.789 1.963 7.777 1.00 0.00 C ATOM 439 C GLU A 42 2.883 1.377 6.892 1.00 0.00 C ATOM 440 O GLU A 42 3.575 0.422 7.260 1.00 0.00 O ATOM 441 CB GLU A 42 2.288 3.250 8.462 1.00 0.00 C ATOM 442 CG GLU A 42 1.197 4.041 9.186 1.00 0.00 C ATOM 443 CD GLU A 42 1.698 5.371 9.767 1.00 0.00 C ATOM 444 OE1 GLU A 42 2.458 5.344 10.758 1.00 0.00 O ATOM 445 OE2 GLU A 42 1.351 6.441 9.222 1.00 0.00 O ATOM 0 H GLU A 42 2.016 0.741 9.476 1.00 0.00 H new ATOM 0 HA GLU A 42 0.940 2.212 7.140 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.067 2.988 9.178 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.749 3.892 7.711 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.380 4.240 8.492 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.789 3.431 9.992 1.00 0.00 H new ATOM 452 N GLY A 43 3.014 1.985 5.718 1.00 0.00 N ATOM 453 CA GLY A 43 3.982 1.594 4.718 1.00 0.00 C ATOM 454 C GLY A 43 4.483 2.790 3.954 1.00 0.00 C ATOM 455 O GLY A 43 4.147 3.938 4.296 1.00 0.00 O ATOM 0 H GLY A 43 2.436 2.777 5.436 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.820 1.087 5.197 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.530 0.881 4.028 1.00 0.00 H new ATOM 459 N GLU A 44 5.267 2.539 2.899 1.00 0.00 N ATOM 460 CA GLU A 44 5.648 3.589 1.956 1.00 0.00 C ATOM 461 C GLU A 44 5.579 3.069 0.523 1.00 0.00 C ATOM 462 O GLU A 44 5.926 1.914 0.261 1.00 0.00 O ATOM 463 CB GLU A 44 7.051 4.191 2.264 1.00 0.00 C ATOM 464 CG GLU A 44 7.321 5.531 1.535 1.00 0.00 C ATOM 465 CD GLU A 44 6.220 6.562 1.787 1.00 0.00 C ATOM 466 OE1 GLU A 44 5.210 6.564 1.032 1.00 0.00 O ATOM 467 OE2 GLU A 44 6.349 7.363 2.734 1.00 0.00 O ATOM 0 H GLU A 44 5.648 1.618 2.680 1.00 0.00 H new ATOM 0 HA GLU A 44 4.930 4.401 2.072 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.143 4.346 3.339 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.818 3.470 1.979 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.277 5.936 1.866 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.406 5.348 0.464 1.00 0.00 H new ATOM 474 N PHE A 45 5.110 3.934 -0.392 1.00 0.00 N ATOM 475 CA PHE A 45 5.047 3.643 -1.827 1.00 0.00 C ATOM 476 C PHE A 45 6.459 3.614 -2.424 1.00 0.00 C ATOM 477 O PHE A 45 7.199 4.602 -2.333 1.00 0.00 O ATOM 478 CB PHE A 45 4.167 4.699 -2.537 1.00 0.00 C ATOM 479 CG PHE A 45 4.068 4.525 -4.053 1.00 0.00 C ATOM 480 CD1 PHE A 45 3.671 3.318 -4.609 1.00 0.00 C ATOM 481 CD2 PHE A 45 4.360 5.572 -4.916 1.00 0.00 C ATOM 482 CE1 PHE A 45 3.573 3.176 -5.973 1.00 0.00 C ATOM 483 CE2 PHE A 45 4.262 5.426 -6.282 1.00 0.00 C ATOM 484 CZ PHE A 45 3.868 4.227 -6.810 1.00 0.00 C ATOM 0 H PHE A 45 4.762 4.862 -0.150 1.00 0.00 H new ATOM 0 HA PHE A 45 4.597 2.661 -1.976 1.00 0.00 H new ATOM 0 HB2 PHE A 45 3.163 4.662 -2.113 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.567 5.690 -2.323 1.00 0.00 H new ATOM 0 HD1 PHE A 45 3.437 2.483 -3.965 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.671 6.522 -4.507 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.261 2.230 -6.391 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.495 6.255 -6.934 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.789 4.106 -7.880 1.00 0.00 H new ATOM 494 N ARG A 46 6.833 2.454 -3.003 1.00 0.00 N ATOM 495 CA ARG A 46 8.167 2.260 -3.607 1.00 0.00 C ATOM 496 C ARG A 46 8.041 2.199 -5.147 1.00 0.00 C ATOM 497 O ARG A 46 8.777 2.873 -5.874 1.00 0.00 O ATOM 498 CB ARG A 46 8.845 0.951 -3.077 1.00 0.00 C ATOM 499 CG ARG A 46 8.593 0.590 -1.589 1.00 0.00 C ATOM 500 CD ARG A 46 8.956 1.718 -0.608 1.00 0.00 C ATOM 501 NE ARG A 46 10.361 2.152 -0.703 1.00 0.00 N ATOM 502 CZ ARG A 46 10.791 3.415 -0.529 1.00 0.00 C ATOM 503 NH1 ARG A 46 9.928 4.427 -0.402 1.00 0.00 N ATOM 504 NH2 ARG A 46 12.085 3.663 -0.525 1.00 0.00 N ATOM 0 H ARG A 46 6.227 1.636 -3.065 1.00 0.00 H new ATOM 0 HA ARG A 46 8.794 3.105 -3.324 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.504 0.118 -3.692 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.921 1.039 -3.228 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.542 0.333 -1.460 1.00 0.00 H new ATOM 0 HG3 ARG A 46 9.172 -0.299 -1.337 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.307 2.573 -0.794 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.756 1.382 0.409 1.00 0.00 H new ATOM 0 HE ARG A 46 11.061 1.441 -0.917 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.924 4.249 -0.436 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.273 5.378 -0.271 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.751 2.901 -0.653 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.421 4.617 -0.394 1.00 0.00 H new ATOM 518 N GLN A 47 7.070 1.385 -5.614 1.00 0.00 N ATOM 519 CA GLN A 47 6.810 1.126 -7.047 1.00 0.00 C ATOM 520 C GLN A 47 5.411 0.496 -7.206 1.00 0.00 C ATOM 521 O GLN A 47 4.894 -0.125 -6.265 1.00 0.00 O ATOM 522 CB GLN A 47 7.894 0.184 -7.684 1.00 0.00 C ATOM 523 CG GLN A 47 7.887 -1.291 -7.192 1.00 0.00 C ATOM 524 CD GLN A 47 8.277 -1.463 -5.723 1.00 0.00 C ATOM 525 OE1 GLN A 47 7.309 -1.327 -4.820 1.00 0.00 O flip ATOM 526 NE2 GLN A 47 9.442 -1.664 -5.393 1.00 0.00 N flip ATOM 0 H GLN A 47 6.434 0.881 -4.996 1.00 0.00 H new ATOM 0 HA GLN A 47 6.857 2.079 -7.574 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.759 0.186 -8.766 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.878 0.608 -7.485 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.891 -1.708 -7.343 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.573 -1.871 -7.809 1.00 0.00 H new ATOM 0 HE21 GLN A 47 10.164 -1.764 -6.106 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.688 -1.731 -4.405 1.00 0.00 H new ATOM 535 N SER A 48 4.818 0.652 -8.393 1.00 0.00 N ATOM 536 CA SER A 48 3.467 0.156 -8.703 1.00 0.00 C ATOM 537 C SER A 48 3.458 -0.596 -10.031 1.00 0.00 C ATOM 538 O SER A 48 4.497 -0.740 -10.694 1.00 0.00 O ATOM 539 CB SER A 48 2.483 1.344 -8.767 1.00 0.00 C ATOM 540 OG SER A 48 2.932 2.343 -9.665 1.00 0.00 O ATOM 0 H SER A 48 5.264 1.130 -9.176 1.00 0.00 H new ATOM 0 HA SER A 48 3.159 -0.533 -7.916 1.00 0.00 H new ATOM 0 HB2 SER A 48 1.501 0.988 -9.079 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.365 1.774 -7.772 1.00 0.00 H new ATOM 0 HG SER A 48 2.286 3.080 -9.684 1.00 0.00 H new ATOM 546 N ASN A 49 2.270 -1.105 -10.390 1.00 0.00 N ATOM 547 CA ASN A 49 1.985 -1.657 -11.718 1.00 0.00 C ATOM 548 C ASN A 49 0.570 -1.198 -12.117 1.00 0.00 C ATOM 549 O ASN A 49 -0.362 -1.280 -11.306 1.00 0.00 O ATOM 550 CB ASN A 49 2.054 -3.214 -11.739 1.00 0.00 C ATOM 551 CG ASN A 49 3.185 -3.822 -10.909 1.00 0.00 C ATOM 552 OD1 ASN A 49 2.890 -4.169 -9.659 1.00 0.00 O flip ATOM 553 ND2 ASN A 49 4.302 -3.984 -11.382 1.00 0.00 N flip ATOM 0 H ASN A 49 1.472 -1.144 -9.756 1.00 0.00 H new ATOM 0 HA ASN A 49 2.738 -1.298 -12.419 1.00 0.00 H new ATOM 0 HB2 ASN A 49 1.105 -3.610 -11.377 1.00 0.00 H new ATOM 0 HB3 ASN A 49 2.164 -3.544 -12.772 1.00 0.00 H new ATOM 0 HD21 ASN A 49 4.493 -3.706 -12.345 1.00 0.00 H new ATOM 0 HD22 ASN A 49 5.042 -4.397 -10.814 1.00 0.00 H new ATOM 600 N PRO A 53 -2.880 -4.763 -10.803 1.00 0.00 N ATOM 601 CA PRO A 53 -3.475 -3.864 -9.770 1.00 0.00 C ATOM 602 C PRO A 53 -2.875 -3.912 -8.319 1.00 0.00 C ATOM 603 O PRO A 53 -2.946 -2.887 -7.634 1.00 0.00 O ATOM 604 CB PRO A 53 -4.992 -4.217 -9.782 1.00 0.00 C ATOM 605 CG PRO A 53 -5.073 -5.559 -10.454 1.00 0.00 C ATOM 606 CD PRO A 53 -3.936 -5.591 -11.457 1.00 0.00 C ATOM 0 HA PRO A 53 -3.243 -2.833 -10.039 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -5.396 -4.257 -8.770 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -5.567 -3.468 -10.326 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -4.976 -6.366 -9.728 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -6.035 -5.690 -10.950 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -3.592 -6.608 -11.643 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.236 -5.175 -12.419 1.00 0.00 H new ATOM 614 N PRO A 54 -2.322 -5.047 -7.766 1.00 0.00 N ATOM 615 CA PRO A 54 -1.600 -4.978 -6.479 1.00 0.00 C ATOM 616 C PRO A 54 -0.278 -4.166 -6.605 1.00 0.00 C ATOM 617 O PRO A 54 0.635 -4.541 -7.349 1.00 0.00 O ATOM 618 CB PRO A 54 -1.369 -6.459 -6.105 1.00 0.00 C ATOM 619 CG PRO A 54 -1.374 -7.171 -7.415 1.00 0.00 C ATOM 620 CD PRO A 54 -2.406 -6.451 -8.250 1.00 0.00 C ATOM 0 HA PRO A 54 -2.156 -4.450 -5.704 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.423 -6.595 -5.581 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -2.154 -6.831 -5.446 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.392 -7.136 -7.886 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -1.631 -8.223 -7.291 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -2.183 -6.523 -9.315 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -3.403 -6.867 -8.104 1.00 0.00 H new ATOM 628 N VAL A 55 -0.262 -2.992 -5.948 1.00 0.00 N ATOM 629 CA VAL A 55 0.939 -2.148 -5.772 1.00 0.00 C ATOM 630 C VAL A 55 1.802 -2.664 -4.597 1.00 0.00 C ATOM 631 O VAL A 55 1.274 -3.110 -3.574 1.00 0.00 O ATOM 632 CB VAL A 55 0.548 -0.633 -5.541 1.00 0.00 C ATOM 633 CG1 VAL A 55 -0.516 -0.475 -4.427 1.00 0.00 C ATOM 634 CG2 VAL A 55 1.792 0.239 -5.235 1.00 0.00 C ATOM 0 H VAL A 55 -1.096 -2.594 -5.516 1.00 0.00 H new ATOM 0 HA VAL A 55 1.524 -2.210 -6.690 1.00 0.00 H new ATOM 0 HB VAL A 55 0.109 -0.278 -6.474 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.756 0.581 -4.300 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.417 -1.021 -4.705 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.124 -0.873 -3.491 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.483 1.273 -5.082 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.282 -0.130 -4.334 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.487 0.188 -6.073 1.00 0.00 H new ATOM 644 N GLN A 56 3.136 -2.610 -4.771 1.00 0.00 N ATOM 645 CA GLN A 56 4.098 -3.026 -3.742 1.00 0.00 C ATOM 646 C GLN A 56 4.451 -1.808 -2.850 1.00 0.00 C ATOM 647 O GLN A 56 4.862 -0.748 -3.346 1.00 0.00 O ATOM 648 CB GLN A 56 5.388 -3.630 -4.376 1.00 0.00 C ATOM 649 CG GLN A 56 5.238 -4.916 -5.211 1.00 0.00 C ATOM 650 CD GLN A 56 4.452 -4.741 -6.510 1.00 0.00 C ATOM 651 OE1 GLN A 56 3.153 -4.969 -6.448 1.00 0.00 O flip ATOM 652 NE2 GLN A 56 5.008 -4.397 -7.551 1.00 0.00 N flip ATOM 0 H GLN A 56 3.574 -2.276 -5.630 1.00 0.00 H new ATOM 0 HA GLN A 56 3.640 -3.806 -3.133 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.839 -2.868 -5.011 1.00 0.00 H new ATOM 0 HB3 GLN A 56 6.095 -3.833 -3.571 1.00 0.00 H new ATOM 0 HG2 GLN A 56 6.231 -5.296 -5.451 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.745 -5.674 -4.602 1.00 0.00 H new ATOM 0 HE21 GLN A 56 6.014 -4.230 -7.561 1.00 0.00 H new ATOM 0 HE22 GLN A 56 4.463 -4.279 -8.405 1.00 0.00 H new ATOM 661 N VAL A 57 4.297 -1.993 -1.532 1.00 0.00 N ATOM 662 CA VAL A 57 4.522 -0.960 -0.493 1.00 0.00 C ATOM 663 C VAL A 57 5.253 -1.601 0.691 1.00 0.00 C ATOM 664 O VAL A 57 4.927 -2.720 1.076 1.00 0.00 O ATOM 665 CB VAL A 57 3.163 -0.303 -0.001 1.00 0.00 C ATOM 666 CG1 VAL A 57 2.856 1.007 -0.748 1.00 0.00 C ATOM 667 CG2 VAL A 57 1.986 -1.289 -0.142 1.00 0.00 C ATOM 0 H VAL A 57 4.004 -2.888 -1.141 1.00 0.00 H new ATOM 0 HA VAL A 57 5.125 -0.163 -0.927 1.00 0.00 H new ATOM 0 HB VAL A 57 3.290 -0.062 1.054 1.00 0.00 H new ATOM 0 HG11 VAL A 57 1.918 1.424 -0.381 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.662 1.721 -0.577 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.771 0.806 -1.816 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.068 -0.812 0.202 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.875 -1.576 -1.188 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.181 -2.177 0.459 1.00 0.00 H new ATOM 677 N PHE A 58 6.255 -0.892 1.240 1.00 0.00 N ATOM 678 CA PHE A 58 7.114 -1.410 2.326 1.00 0.00 C ATOM 679 C PHE A 58 6.407 -1.234 3.678 1.00 0.00 C ATOM 680 O PHE A 58 6.354 -0.128 4.201 1.00 0.00 O ATOM 681 CB PHE A 58 8.483 -0.667 2.301 1.00 0.00 C ATOM 682 CG PHE A 58 9.507 -1.137 3.341 1.00 0.00 C ATOM 683 CD1 PHE A 58 10.343 -2.223 3.082 1.00 0.00 C ATOM 684 CD2 PHE A 58 9.640 -0.489 4.575 1.00 0.00 C ATOM 685 CE1 PHE A 58 11.272 -2.642 4.015 1.00 0.00 C ATOM 686 CE2 PHE A 58 10.569 -0.912 5.505 1.00 0.00 C ATOM 687 CZ PHE A 58 11.383 -1.990 5.225 1.00 0.00 C ATOM 0 H PHE A 58 6.494 0.055 0.946 1.00 0.00 H new ATOM 0 HA PHE A 58 7.298 -2.474 2.179 1.00 0.00 H new ATOM 0 HB2 PHE A 58 8.920 -0.780 1.309 1.00 0.00 H new ATOM 0 HB3 PHE A 58 8.302 0.397 2.450 1.00 0.00 H new ATOM 0 HD1 PHE A 58 10.263 -2.744 2.139 1.00 0.00 H new ATOM 0 HD2 PHE A 58 9.006 0.355 4.803 1.00 0.00 H new ATOM 0 HE1 PHE A 58 11.913 -3.483 3.796 1.00 0.00 H new ATOM 0 HE2 PHE A 58 10.658 -0.399 6.451 1.00 0.00 H new ATOM 0 HZ PHE A 58 12.107 -2.323 5.954 1.00 0.00 H new ATOM 697 N TRP A 59 5.908 -2.346 4.234 1.00 0.00 N ATOM 698 CA TRP A 59 5.137 -2.374 5.493 1.00 0.00 C ATOM 699 C TRP A 59 6.045 -2.621 6.689 1.00 0.00 C ATOM 700 O TRP A 59 6.882 -3.530 6.661 1.00 0.00 O ATOM 701 CB TRP A 59 4.049 -3.465 5.442 1.00 0.00 C ATOM 702 CG TRP A 59 3.063 -3.241 4.340 1.00 0.00 C ATOM 703 CD1 TRP A 59 3.044 -3.840 3.119 1.00 0.00 C ATOM 704 CD2 TRP A 59 1.982 -2.312 4.360 1.00 0.00 C ATOM 705 NE1 TRP A 59 1.994 -3.365 2.388 1.00 0.00 N ATOM 706 CE2 TRP A 59 1.325 -2.417 3.132 1.00 0.00 C ATOM 707 CE3 TRP A 59 1.496 -1.413 5.311 1.00 0.00 C ATOM 708 CZ2 TRP A 59 0.209 -1.643 2.824 1.00 0.00 C ATOM 709 CZ3 TRP A 59 0.399 -0.645 5.003 1.00 0.00 C ATOM 710 CH2 TRP A 59 -0.239 -0.768 3.768 1.00 0.00 C ATOM 0 H TRP A 59 6.029 -3.269 3.818 1.00 0.00 H new ATOM 0 HA TRP A 59 4.664 -1.399 5.607 1.00 0.00 H new ATOM 0 HB2 TRP A 59 4.521 -4.438 5.310 1.00 0.00 H new ATOM 0 HB3 TRP A 59 3.522 -3.493 6.396 1.00 0.00 H new ATOM 0 HD1 TRP A 59 3.753 -4.580 2.779 1.00 0.00 H new ATOM 0 HE1 TRP A 59 1.745 -3.663 1.445 1.00 0.00 H new ATOM 0 HE3 TRP A 59 1.975 -1.322 6.275 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -0.285 -1.733 1.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 0.025 0.064 5.727 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -1.105 -0.158 3.556 1.00 0.00 H new ATOM 721 N GLN A 60 5.859 -1.804 7.731 1.00 0.00 N ATOM 722 CA GLN A 60 6.626 -1.899 8.978 1.00 0.00 C ATOM 723 C GLN A 60 6.275 -3.177 9.782 1.00 0.00 C ATOM 724 O GLN A 60 7.129 -3.676 10.522 1.00 0.00 O ATOM 725 CB GLN A 60 6.418 -0.620 9.838 1.00 0.00 C ATOM 726 CG GLN A 60 4.950 -0.273 10.120 1.00 0.00 C ATOM 727 CD GLN A 60 4.755 0.854 11.123 1.00 0.00 C ATOM 728 OE1 GLN A 60 4.666 2.030 10.766 1.00 0.00 O ATOM 729 NE2 GLN A 60 4.711 0.494 12.392 1.00 0.00 N ATOM 0 H GLN A 60 5.168 -1.054 7.733 1.00 0.00 H new ATOM 0 HA GLN A 60 7.681 -1.974 8.713 1.00 0.00 H new ATOM 0 HB2 GLN A 60 6.937 -0.748 10.788 1.00 0.00 H new ATOM 0 HB3 GLN A 60 6.886 0.223 9.331 1.00 0.00 H new ATOM 0 HG2 GLN A 60 4.467 0.003 9.182 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.443 -1.164 10.489 1.00 0.00 H new ATOM 0 HE21 GLN A 60 4.788 -0.491 12.646 1.00 0.00 H new ATOM 0 HE22 GLN A 60 4.600 1.201 13.119 1.00 0.00 H new ATOM 738 N SER A 61 5.029 -3.698 9.641 1.00 0.00 N ATOM 739 CA SER A 61 4.584 -4.916 10.377 1.00 0.00 C ATOM 740 C SER A 61 5.386 -6.168 9.962 1.00 0.00 C ATOM 741 O SER A 61 5.848 -6.939 10.817 1.00 0.00 O ATOM 742 CB SER A 61 3.074 -5.185 10.149 1.00 0.00 C ATOM 743 OG SER A 61 2.621 -6.330 10.861 1.00 0.00 O ATOM 0 H SER A 61 4.317 -3.299 9.029 1.00 0.00 H new ATOM 0 HA SER A 61 4.765 -4.721 11.434 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.500 -4.313 10.462 1.00 0.00 H new ATOM 0 HB3 SER A 61 2.888 -5.324 9.084 1.00 0.00 H new ATOM 0 HG SER A 61 1.665 -6.463 10.692 1.00 0.00 H new ATOM 749 N THR A 62 5.548 -6.350 8.639 1.00 0.00 N ATOM 750 CA THR A 62 6.222 -7.523 8.055 1.00 0.00 C ATOM 751 C THR A 62 7.695 -7.193 7.707 1.00 0.00 C ATOM 752 O THR A 62 8.493 -8.097 7.415 1.00 0.00 O ATOM 753 CB THR A 62 5.441 -8.026 6.790 1.00 0.00 C ATOM 754 OG1 THR A 62 6.077 -9.187 6.237 1.00 0.00 O ATOM 755 CG2 THR A 62 5.312 -6.940 5.705 1.00 0.00 C ATOM 0 H THR A 62 5.213 -5.684 7.942 1.00 0.00 H new ATOM 0 HA THR A 62 6.227 -8.325 8.794 1.00 0.00 H new ATOM 0 HB THR A 62 4.435 -8.280 7.123 1.00 0.00 H new ATOM 0 HG1 THR A 62 5.589 -9.478 5.438 1.00 0.00 H new ATOM 0 HG21 THR A 62 4.764 -7.341 4.852 1.00 0.00 H new ATOM 0 HG22 THR A 62 4.776 -6.082 6.111 1.00 0.00 H new ATOM 0 HG23 THR A 62 6.305 -6.628 5.383 1.00 0.00 H new ATOM 763 N GLY A 63 8.034 -5.883 7.744 1.00 0.00 N ATOM 764 CA GLY A 63 9.405 -5.406 7.515 1.00 0.00 C ATOM 765 C GLY A 63 9.841 -5.458 6.056 1.00 0.00 C ATOM 766 O GLY A 63 11.044 -5.382 5.768 1.00 0.00 O ATOM 0 H GLY A 63 7.365 -5.137 7.933 1.00 0.00 H new ATOM 0 HA2 GLY A 63 9.486 -4.379 7.872 1.00 0.00 H new ATOM 0 HA3 GLY A 63 10.092 -6.006 8.111 1.00 0.00 H new ATOM 770 N ARG A 64 8.874 -5.597 5.126 1.00 0.00 N ATOM 771 CA ARG A 64 9.169 -5.783 3.696 1.00 0.00 C ATOM 772 C ARG A 64 8.040 -5.241 2.809 1.00 0.00 C ATOM 773 O ARG A 64 6.943 -4.929 3.284 1.00 0.00 O ATOM 774 CB ARG A 64 9.409 -7.286 3.424 1.00 0.00 C ATOM 775 CG ARG A 64 8.142 -8.159 3.553 1.00 0.00 C ATOM 776 CD ARG A 64 8.452 -9.656 3.643 1.00 0.00 C ATOM 777 NE ARG A 64 7.264 -10.468 3.324 1.00 0.00 N ATOM 778 CZ ARG A 64 7.182 -11.395 2.357 1.00 0.00 C ATOM 779 NH1 ARG A 64 8.248 -11.746 1.639 1.00 0.00 N ATOM 780 NH2 ARG A 64 6.021 -11.963 2.104 1.00 0.00 N ATOM 0 H ARG A 64 7.878 -5.583 5.345 1.00 0.00 H new ATOM 0 HA ARG A 64 10.066 -5.217 3.446 1.00 0.00 H new ATOM 0 HB2 ARG A 64 9.817 -7.402 2.420 1.00 0.00 H new ATOM 0 HB3 ARG A 64 10.164 -7.654 4.119 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.587 -7.855 4.440 1.00 0.00 H new ATOM 0 HG3 ARG A 64 7.495 -7.979 2.695 1.00 0.00 H new ATOM 0 HD2 ARG A 64 9.260 -9.904 2.955 1.00 0.00 H new ATOM 0 HD3 ARG A 64 8.802 -9.898 4.647 1.00 0.00 H new ATOM 0 HE ARG A 64 6.429 -10.311 3.889 1.00 0.00 H new ATOM 0 HH11 ARG A 64 9.151 -11.308 1.819 1.00 0.00 H new ATOM 0 HH12 ARG A 64 8.161 -12.453 0.909 1.00 0.00 H new ATOM 0 HH21 ARG A 64 5.195 -11.697 2.641 1.00 0.00 H new ATOM 0 HH22 ARG A 64 5.947 -12.669 1.371 1.00 0.00 H new ATOM 794 N THR A 65 8.332 -5.202 1.507 1.00 0.00 N ATOM 795 CA THR A 65 7.449 -4.675 0.479 1.00 0.00 C ATOM 796 C THR A 65 6.500 -5.793 0.001 1.00 0.00 C ATOM 797 O THR A 65 6.968 -6.829 -0.481 1.00 0.00 O ATOM 798 CB THR A 65 8.338 -4.144 -0.703 1.00 0.00 C ATOM 799 OG1 THR A 65 9.548 -3.554 -0.181 1.00 0.00 O ATOM 800 CG2 THR A 65 7.626 -3.087 -1.521 1.00 0.00 C ATOM 0 H THR A 65 9.216 -5.548 1.134 1.00 0.00 H new ATOM 0 HA THR A 65 6.841 -3.858 0.866 1.00 0.00 H new ATOM 0 HB THR A 65 8.558 -5.000 -1.341 1.00 0.00 H new ATOM 0 HG1 THR A 65 10.099 -3.226 -0.923 1.00 0.00 H new ATOM 0 HG21 THR A 65 8.278 -2.749 -2.326 1.00 0.00 H new ATOM 0 HG22 THR A 65 6.714 -3.508 -1.945 1.00 0.00 H new ATOM 0 HG23 THR A 65 7.372 -2.242 -0.881 1.00 0.00 H new ATOM 808 N TYR A 66 5.173 -5.589 0.153 1.00 0.00 N ATOM 809 CA TYR A 66 4.163 -6.621 -0.167 1.00 0.00 C ATOM 810 C TYR A 66 3.078 -6.064 -1.108 1.00 0.00 C ATOM 811 O TYR A 66 2.849 -4.846 -1.166 1.00 0.00 O ATOM 812 CB TYR A 66 3.515 -7.166 1.141 1.00 0.00 C ATOM 813 CG TYR A 66 2.724 -8.477 0.957 1.00 0.00 C ATOM 814 CD1 TYR A 66 3.380 -9.643 0.564 1.00 0.00 C ATOM 815 CD2 TYR A 66 1.339 -8.555 1.160 1.00 0.00 C ATOM 816 CE1 TYR A 66 2.699 -10.823 0.375 1.00 0.00 C ATOM 817 CE2 TYR A 66 0.656 -9.743 0.977 1.00 0.00 C ATOM 818 CZ TYR A 66 1.341 -10.869 0.582 1.00 0.00 C ATOM 819 OH TYR A 66 0.663 -12.049 0.372 1.00 0.00 O ATOM 0 H TYR A 66 4.775 -4.715 0.497 1.00 0.00 H new ATOM 0 HA TYR A 66 4.668 -7.440 -0.680 1.00 0.00 H new ATOM 0 HB2 TYR A 66 4.299 -7.329 1.881 1.00 0.00 H new ATOM 0 HB3 TYR A 66 2.847 -6.406 1.546 1.00 0.00 H new ATOM 0 HD1 TYR A 66 4.448 -9.619 0.404 1.00 0.00 H new ATOM 0 HD2 TYR A 66 0.796 -7.672 1.464 1.00 0.00 H new ATOM 0 HE1 TYR A 66 3.230 -11.711 0.065 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -0.410 -9.787 1.143 1.00 0.00 H new ATOM 0 HH TYR A 66 1.259 -12.805 0.554 1.00 0.00 H new ATOM 829 N TRP A 67 2.415 -6.991 -1.828 1.00 0.00 N ATOM 830 CA TRP A 67 1.354 -6.688 -2.796 1.00 0.00 C ATOM 831 C TRP A 67 0.043 -6.332 -2.071 1.00 0.00 C ATOM 832 O TRP A 67 -0.470 -7.146 -1.294 1.00 0.00 O ATOM 833 CB TRP A 67 1.101 -7.915 -3.719 1.00 0.00 C ATOM 834 CG TRP A 67 2.339 -8.514 -4.336 1.00 0.00 C ATOM 835 CD1 TRP A 67 3.141 -7.956 -5.282 1.00 0.00 C ATOM 836 CD2 TRP A 67 2.892 -9.807 -4.055 1.00 0.00 C ATOM 837 NE1 TRP A 67 4.163 -8.807 -5.599 1.00 0.00 N ATOM 838 CE2 TRP A 67 4.032 -9.952 -4.859 1.00 0.00 C ATOM 839 CE3 TRP A 67 2.529 -10.851 -3.196 1.00 0.00 C ATOM 840 CZ2 TRP A 67 4.819 -11.099 -4.833 1.00 0.00 C ATOM 841 CZ3 TRP A 67 3.308 -11.991 -3.168 1.00 0.00 C ATOM 842 CH2 TRP A 67 4.442 -12.108 -3.984 1.00 0.00 C ATOM 0 H TRP A 67 2.609 -7.989 -1.748 1.00 0.00 H new ATOM 0 HA TRP A 67 1.678 -5.837 -3.395 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.592 -8.686 -3.141 1.00 0.00 H new ATOM 0 HB3 TRP A 67 0.423 -7.616 -4.518 1.00 0.00 H new ATOM 0 HD1 TRP A 67 2.992 -6.980 -5.720 1.00 0.00 H new ATOM 0 HE1 TRP A 67 4.902 -8.620 -6.276 1.00 0.00 H new ATOM 0 HE3 TRP A 67 1.655 -10.766 -2.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 5.695 -11.191 -5.458 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 3.040 -12.803 -2.509 1.00 0.00 H new ATOM 0 HH2 TRP A 67 5.031 -13.012 -3.943 1.00 0.00 H new ATOM 853 N VAL A 68 -0.482 -5.113 -2.312 1.00 0.00 N ATOM 854 CA VAL A 68 -1.809 -4.688 -1.805 1.00 0.00 C ATOM 855 C VAL A 68 -2.581 -3.977 -2.927 1.00 0.00 C ATOM 856 O VAL A 68 -1.979 -3.326 -3.780 1.00 0.00 O ATOM 857 CB VAL A 68 -1.745 -3.762 -0.517 1.00 0.00 C ATOM 858 CG1 VAL A 68 -0.843 -4.374 0.588 1.00 0.00 C ATOM 859 CG2 VAL A 68 -1.333 -2.313 -0.862 1.00 0.00 C ATOM 0 H VAL A 68 -0.004 -4.398 -2.860 1.00 0.00 H new ATOM 0 HA VAL A 68 -2.326 -5.595 -1.493 1.00 0.00 H new ATOM 0 HB VAL A 68 -2.756 -3.712 -0.113 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.825 -3.710 1.452 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -1.239 -5.345 0.884 1.00 0.00 H new ATOM 0 HG13 VAL A 68 0.170 -4.497 0.204 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -1.303 -1.716 0.050 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -0.347 -2.316 -1.327 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -2.058 -1.883 -1.553 1.00 0.00 H new ATOM 869 N HIS A 69 -3.914 -4.112 -2.921 1.00 0.00 N ATOM 870 CA HIS A 69 -4.785 -3.508 -3.945 1.00 0.00 C ATOM 871 C HIS A 69 -4.997 -2.008 -3.657 1.00 0.00 C ATOM 872 O HIS A 69 -5.036 -1.599 -2.494 1.00 0.00 O ATOM 873 CB HIS A 69 -6.144 -4.254 -4.001 1.00 0.00 C ATOM 874 CG HIS A 69 -7.079 -3.782 -5.086 1.00 0.00 C ATOM 875 ND1 HIS A 69 -8.399 -3.468 -4.855 1.00 0.00 N ATOM 876 CD2 HIS A 69 -6.873 -3.566 -6.413 1.00 0.00 C ATOM 877 CE1 HIS A 69 -8.961 -3.081 -5.982 1.00 0.00 C ATOM 878 NE2 HIS A 69 -8.059 -3.133 -6.942 1.00 0.00 N ATOM 0 H HIS A 69 -4.420 -4.640 -2.210 1.00 0.00 H new ATOM 0 HA HIS A 69 -4.300 -3.602 -4.916 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -5.953 -5.318 -4.142 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -6.643 -4.145 -3.038 1.00 0.00 H new ATOM 0 HD1 HIS A 69 -8.869 -3.526 -3.952 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -5.947 -3.709 -6.949 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -9.989 -2.773 -6.100 1.00 0.00 H new ATOM 887 N TRP A 70 -5.163 -1.213 -4.736 1.00 0.00 N ATOM 888 CA TRP A 70 -5.349 0.255 -4.670 1.00 0.00 C ATOM 889 C TRP A 70 -6.523 0.657 -3.747 1.00 0.00 C ATOM 890 O TRP A 70 -6.374 1.512 -2.873 1.00 0.00 O ATOM 891 CB TRP A 70 -5.626 0.805 -6.087 1.00 0.00 C ATOM 892 CG TRP A 70 -4.542 0.539 -7.095 1.00 0.00 C ATOM 893 CD1 TRP A 70 -4.552 -0.389 -8.098 1.00 0.00 C ATOM 894 CD2 TRP A 70 -3.293 1.232 -7.200 1.00 0.00 C ATOM 895 NE1 TRP A 70 -3.379 -0.330 -8.804 1.00 0.00 N ATOM 896 CE2 TRP A 70 -2.591 0.663 -8.278 1.00 0.00 C ATOM 897 CE3 TRP A 70 -2.705 2.283 -6.485 1.00 0.00 C ATOM 898 CZ2 TRP A 70 -1.328 1.102 -8.651 1.00 0.00 C ATOM 899 CZ3 TRP A 70 -1.452 2.717 -6.859 1.00 0.00 C ATOM 900 CH2 TRP A 70 -0.779 2.132 -7.934 1.00 0.00 C ATOM 0 H TRP A 70 -5.172 -1.576 -5.689 1.00 0.00 H new ATOM 0 HA TRP A 70 -4.433 0.678 -4.259 1.00 0.00 H new ATOM 0 HB2 TRP A 70 -6.556 0.371 -6.453 1.00 0.00 H new ATOM 0 HB3 TRP A 70 -5.782 1.882 -6.019 1.00 0.00 H new ATOM 0 HD1 TRP A 70 -5.365 -1.069 -8.304 1.00 0.00 H new ATOM 0 HE1 TRP A 70 -3.132 -0.927 -9.593 1.00 0.00 H new ATOM 0 HE3 TRP A 70 -3.223 2.744 -5.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 -0.798 0.648 -9.476 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 -0.983 3.522 -6.313 1.00 0.00 H new ATOM 0 HH2 TRP A 70 0.199 2.501 -8.207 1.00 0.00 H new ATOM 911 N HIS A 71 -7.689 0.016 -3.955 1.00 0.00 N ATOM 912 CA HIS A 71 -8.934 0.348 -3.215 1.00 0.00 C ATOM 913 C HIS A 71 -8.904 -0.176 -1.768 1.00 0.00 C ATOM 914 O HIS A 71 -9.718 0.222 -0.935 1.00 0.00 O ATOM 915 CB HIS A 71 -10.166 -0.192 -3.990 1.00 0.00 C ATOM 916 CG HIS A 71 -11.501 0.278 -3.470 1.00 0.00 C ATOM 917 ND1 HIS A 71 -11.878 1.463 -2.934 1.00 0.00 N flip ATOM 918 CD2 HIS A 71 -12.640 -0.501 -3.484 1.00 0.00 C flip ATOM 919 CE1 HIS A 71 -13.211 1.378 -2.645 1.00 0.00 C flip ATOM 920 NE2 HIS A 71 -13.646 0.186 -2.985 1.00 0.00 N flip ATOM 0 H HIS A 71 -7.801 -0.739 -4.632 1.00 0.00 H new ATOM 0 HA HIS A 71 -9.010 1.433 -3.147 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -10.076 0.102 -5.036 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -10.145 -1.281 -3.962 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -12.697 -1.516 -3.848 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -13.810 2.163 -2.208 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -14.603 -0.151 -2.880 1.00 0.00 H new ATOM 929 N MET A 72 -7.940 -1.050 -1.486 1.00 0.00 N ATOM 930 CA MET A 72 -7.723 -1.629 -0.150 1.00 0.00 C ATOM 931 C MET A 72 -6.465 -1.015 0.504 1.00 0.00 C ATOM 932 O MET A 72 -5.969 -1.517 1.521 1.00 0.00 O ATOM 933 CB MET A 72 -7.617 -3.165 -0.318 1.00 0.00 C ATOM 934 CG MET A 72 -8.927 -3.820 -0.828 1.00 0.00 C ATOM 935 SD MET A 72 -8.661 -5.285 -1.857 1.00 0.00 S ATOM 936 CE MET A 72 -7.693 -6.318 -0.768 1.00 0.00 C ATOM 0 H MET A 72 -7.276 -1.384 -2.184 1.00 0.00 H new ATOM 0 HA MET A 72 -8.553 -1.402 0.519 1.00 0.00 H new ATOM 0 HB2 MET A 72 -6.810 -3.392 -1.015 1.00 0.00 H new ATOM 0 HB3 MET A 72 -7.346 -3.610 0.639 1.00 0.00 H new ATOM 0 HG2 MET A 72 -9.541 -4.096 0.029 1.00 0.00 H new ATOM 0 HG3 MET A 72 -9.491 -3.084 -1.400 1.00 0.00 H new ATOM 0 HE1 MET A 72 -7.277 -7.153 -1.332 1.00 0.00 H new ATOM 0 HE2 MET A 72 -6.882 -5.732 -0.337 1.00 0.00 H new ATOM 0 HE3 MET A 72 -8.328 -6.701 0.031 1.00 0.00 H new ATOM 946 N LEU A 73 -5.982 0.096 -0.087 1.00 0.00 N ATOM 947 CA LEU A 73 -4.848 0.883 0.415 1.00 0.00 C ATOM 948 C LEU A 73 -5.350 2.290 0.797 1.00 0.00 C ATOM 949 O LEU A 73 -6.053 2.933 0.016 1.00 0.00 O ATOM 950 CB LEU A 73 -3.739 0.978 -0.679 1.00 0.00 C ATOM 951 CG LEU A 73 -2.428 1.728 -0.278 1.00 0.00 C ATOM 952 CD1 LEU A 73 -1.739 1.038 0.917 1.00 0.00 C ATOM 953 CD2 LEU A 73 -1.468 1.880 -1.486 1.00 0.00 C ATOM 0 H LEU A 73 -6.381 0.476 -0.945 1.00 0.00 H new ATOM 0 HA LEU A 73 -4.420 0.400 1.293 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.473 -0.034 -0.985 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.163 1.474 -1.552 1.00 0.00 H new ATOM 0 HG LEU A 73 -2.703 2.734 0.039 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -0.829 1.580 1.175 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.414 1.033 1.773 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -1.486 0.012 0.649 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.567 2.406 -1.171 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -1.199 0.893 -1.863 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -1.962 2.448 -2.274 1.00 0.00 H new ATOM 965 N GLU A 74 -4.976 2.738 2.000 1.00 0.00 N ATOM 966 CA GLU A 74 -5.295 4.075 2.536 1.00 0.00 C ATOM 967 C GLU A 74 -4.016 4.927 2.496 1.00 0.00 C ATOM 968 O GLU A 74 -2.936 4.398 2.703 1.00 0.00 O ATOM 969 CB GLU A 74 -5.810 3.923 3.998 1.00 0.00 C ATOM 970 CG GLU A 74 -6.036 5.238 4.780 1.00 0.00 C ATOM 971 CD GLU A 74 -7.187 6.099 4.239 1.00 0.00 C ATOM 972 OE1 GLU A 74 -8.362 5.709 4.412 1.00 0.00 O ATOM 973 OE2 GLU A 74 -6.933 7.185 3.670 1.00 0.00 O ATOM 0 H GLU A 74 -4.429 2.170 2.648 1.00 0.00 H new ATOM 0 HA GLU A 74 -6.070 4.561 1.943 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -6.750 3.372 3.975 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -5.096 3.313 4.552 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -6.236 4.997 5.824 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -5.117 5.824 4.758 1.00 0.00 H new ATOM 980 N ILE A 75 -4.120 6.219 2.153 1.00 0.00 N ATOM 981 CA ILE A 75 -2.966 7.159 2.174 1.00 0.00 C ATOM 982 C ILE A 75 -3.165 8.276 3.219 1.00 0.00 C ATOM 983 O ILE A 75 -4.294 8.700 3.471 1.00 0.00 O ATOM 984 CB ILE A 75 -2.682 7.760 0.751 1.00 0.00 C ATOM 985 CG1 ILE A 75 -3.947 8.476 0.178 1.00 0.00 C ATOM 986 CG2 ILE A 75 -2.192 6.648 -0.208 1.00 0.00 C ATOM 987 CD1 ILE A 75 -3.773 9.060 -1.213 1.00 0.00 C ATOM 0 H ILE A 75 -4.995 6.649 1.854 1.00 0.00 H new ATOM 0 HA ILE A 75 -2.089 6.583 2.468 1.00 0.00 H new ATOM 0 HB ILE A 75 -1.896 8.510 0.845 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -4.772 7.764 0.157 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -4.234 9.277 0.860 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -1.998 7.075 -1.192 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.275 6.208 0.184 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.958 5.877 -0.292 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -4.702 9.536 -1.527 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.973 9.800 -1.199 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.519 8.264 -1.913 1.00 0.00 H new