USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 330 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 12 SER OG : rot 180:sc= 0.463 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.508 X(o=0.97,f=1) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.105 K(o=-0.1,f=-0.97) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-2!) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.128 X(o=0.13,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.884 K(o=-0.88,f=-2.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0245 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=-0.0066) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 1.605 0.759 -4.196 1.00 25.00 N ATOM 10 CA ILE A 2 1.117 0.894 -5.548 1.00 25.00 C ATOM 11 C ILE A 2 0.294 -0.352 -6.013 1.00 25.00 C ATOM 12 O ILE A 2 -0.530 -0.265 -6.881 1.00 25.00 O ATOM 13 CB ILE A 2 2.325 1.214 -6.489 1.00 25.00 C ATOM 14 CG1 ILE A 2 1.863 1.989 -7.720 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.039 -0.079 -6.975 1.00 25.00 C ATOM 16 CD1 ILE A 2 1.387 3.432 -7.430 1.00 25.00 C ATOM 0 HA ILE A 2 0.411 1.723 -5.594 1.00 25.00 H new ATOM 0 HB ILE A 2 3.022 1.812 -5.903 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.683 2.028 -8.438 1.00 25.00 H new ATOM 0 HG13 ILE A 2 1.049 1.440 -8.195 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.872 0.188 -7.626 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.414 -0.633 -6.114 1.00 25.00 H new ATOM 0 HG23 ILE A 2 2.332 -0.700 -7.526 1.00 25.00 H new ATOM 0 HD11 ILE A 2 1.078 3.907 -8.361 1.00 25.00 H new ATOM 0 HD12 ILE A 2 0.545 3.405 -6.739 1.00 25.00 H new ATOM 0 HD13 ILE A 2 2.203 4.002 -6.986 1.00 25.00 H new ATOM 28 N VAL A 3 0.462 -1.482 -5.353 1.00 25.00 N ATOM 29 CA VAL A 3 -0.270 -2.718 -5.670 1.00 25.00 C ATOM 30 C VAL A 3 -1.748 -2.568 -5.346 1.00 25.00 C ATOM 31 O VAL A 3 -2.622 -2.729 -6.237 1.00 25.00 O ATOM 32 CB VAL A 3 0.306 -3.966 -4.890 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.428 -5.268 -5.368 1.00 25.00 C ATOM 34 CG2 VAL A 3 1.804 -4.154 -5.126 1.00 25.00 C ATOM 0 H VAL A 3 1.113 -1.581 -4.574 1.00 25.00 H new ATOM 0 HA VAL A 3 -0.143 -2.891 -6.739 1.00 25.00 H new ATOM 0 HB VAL A 3 0.141 -3.784 -3.828 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -0.030 -6.128 -4.830 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -1.496 -5.177 -5.169 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -0.268 -5.404 -6.438 1.00 25.00 H new ATOM 0 HG21 VAL A 3 2.154 -5.024 -4.570 1.00 25.00 H new ATOM 0 HG22 VAL A 3 1.989 -4.305 -6.190 1.00 25.00 H new ATOM 0 HG23 VAL A 3 2.340 -3.267 -4.787 1.00 25.00 H new ATOM 44 N GLU A 4 -2.037 -2.123 -4.120 1.00 25.00 N ATOM 45 CA GLU A 4 -3.455 -1.863 -3.723 1.00 25.00 C ATOM 46 C GLU A 4 -4.044 -0.718 -4.537 1.00 25.00 C ATOM 47 O GLU A 4 -5.231 -0.749 -4.844 1.00 25.00 O ATOM 48 CB GLU A 4 -3.603 -1.585 -2.201 1.00 25.00 C ATOM 49 CG GLU A 4 -3.220 -0.193 -1.767 1.00 25.00 C ATOM 50 CD GLU A 4 -3.148 -0.031 -0.256 1.00 25.00 C ATOM 51 OE1 GLU A 4 -2.130 0.253 0.358 1.00 25.00 O ATOM 52 OE2 GLU A 4 -4.274 -0.223 0.357 1.00 25.00 O ATOM 0 H GLU A 4 -1.345 -1.935 -3.394 1.00 25.00 H new ATOM 0 HA GLU A 4 -4.016 -2.773 -3.939 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -4.638 -1.767 -1.913 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -2.989 -2.301 -1.655 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -2.252 0.061 -2.199 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -3.944 0.517 -2.167 1.00 25.00 H new ATOM 60 N GLN A 5 -3.226 0.214 -4.988 1.00 25.00 N ATOM 61 CA GLN A 5 -3.723 1.311 -5.838 1.00 25.00 C ATOM 62 C GLN A 5 -4.209 0.755 -7.202 1.00 25.00 C ATOM 63 O GLN A 5 -5.311 1.072 -7.646 1.00 25.00 O ATOM 64 CB GLN A 5 -2.597 2.343 -6.030 1.00 25.00 C ATOM 65 CG GLN A 5 -3.023 3.679 -6.648 1.00 25.00 C ATOM 66 CD GLN A 5 -3.457 4.670 -5.592 1.00 25.00 C ATOM 67 OE1 GLN A 5 -4.452 4.473 -4.900 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.674 5.697 -5.398 1.00 25.00 N ATOM 0 H GLN A 5 -2.226 0.246 -4.791 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.572 1.797 -5.357 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -2.140 2.541 -5.060 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.826 1.900 -6.661 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.194 4.096 -7.220 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -3.841 3.512 -7.348 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -1.855 5.833 -5.990 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.882 6.363 -4.654 1.00 25.00 H new ATOM 77 N CYS A 6 -3.447 -0.121 -7.813 1.00 25.00 N ATOM 78 CA CYS A 6 -3.884 -0.760 -9.083 1.00 25.00 C ATOM 79 C CYS A 6 -4.997 -1.802 -8.888 1.00 25.00 C ATOM 80 O CYS A 6 -5.727 -2.131 -9.811 1.00 25.00 O ATOM 81 CB CYS A 6 -2.702 -1.424 -9.771 1.00 25.00 C ATOM 82 SG CYS A 6 -2.433 -0.694 -11.427 1.00 25.00 S ATOM 0 H CYS A 6 -2.531 -0.420 -7.477 1.00 25.00 H new ATOM 0 HA CYS A 6 -4.290 0.041 -9.701 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.805 -1.303 -9.164 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.882 -2.495 -9.864 1.00 25.00 H new ATOM 87 N CYS A 7 -5.126 -2.266 -7.674 1.00 25.00 N ATOM 88 CA CYS A 7 -6.231 -3.126 -7.299 1.00 25.00 C ATOM 89 C CYS A 7 -7.539 -2.339 -7.113 1.00 25.00 C ATOM 90 O CYS A 7 -8.564 -2.707 -7.677 1.00 25.00 O ATOM 91 CB CYS A 7 -5.915 -3.903 -6.047 1.00 25.00 C ATOM 92 SG CYS A 7 -7.118 -5.276 -5.765 1.00 25.00 S ATOM 0 H CYS A 7 -4.475 -2.063 -6.916 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.375 -3.826 -8.122 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -4.907 -4.312 -6.119 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -5.925 -3.230 -5.190 1.00 25.00 H new ATOM 97 N THR A 8 -7.521 -1.285 -6.296 1.00 25.00 N ATOM 98 CA THR A 8 -8.760 -0.549 -5.918 1.00 25.00 C ATOM 99 C THR A 8 -9.237 0.366 -7.041 1.00 25.00 C ATOM 100 O THR A 8 -10.452 0.575 -7.221 1.00 25.00 O ATOM 101 CB THR A 8 -8.574 0.262 -4.565 1.00 25.00 C ATOM 102 OG1 THR A 8 -9.862 0.577 -3.998 1.00 25.00 O ATOM 103 CG2 THR A 8 -7.783 1.549 -4.767 1.00 25.00 C ATOM 0 H THR A 8 -6.670 -0.911 -5.876 1.00 25.00 H new ATOM 0 HA THR A 8 -9.533 -1.299 -5.750 1.00 25.00 H new ATOM 0 HB THR A 8 -8.008 -0.374 -3.884 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.739 1.076 -3.163 1.00 25.00 H new ATOM 0 HG21 THR A 8 -7.683 2.068 -3.814 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.793 1.310 -5.156 1.00 25.00 H new ATOM 0 HG23 THR A 8 -8.307 2.191 -5.476 1.00 25.00 H new ATOM 111 N SER A 9 -8.306 0.912 -7.845 1.00 25.00 N ATOM 112 CA SER A 9 -8.666 1.786 -8.950 1.00 25.00 C ATOM 113 C SER A 9 -8.239 1.017 -10.194 1.00 25.00 C ATOM 114 O SER A 9 -7.767 -0.092 -10.083 1.00 25.00 O ATOM 115 CB SER A 9 -7.914 3.132 -8.856 1.00 25.00 C ATOM 116 OG SER A 9 -8.383 3.928 -7.762 1.00 25.00 O ATOM 0 H SER A 9 -7.303 0.757 -7.741 1.00 25.00 H new ATOM 0 HA SER A 9 -9.728 2.031 -8.954 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.847 2.945 -8.738 1.00 25.00 H new ATOM 0 HB3 SER A 9 -8.039 3.684 -9.787 1.00 25.00 H new ATOM 0 HG SER A 9 -7.884 4.771 -7.733 1.00 25.00 H new ATOM 122 N ILE A 10 -8.454 1.595 -11.372 1.00 25.00 N ATOM 123 CA ILE A 10 -8.139 0.918 -12.608 1.00 25.00 C ATOM 124 C ILE A 10 -6.808 1.441 -13.152 1.00 25.00 C ATOM 125 O ILE A 10 -6.553 2.660 -13.198 1.00 25.00 O ATOM 126 CB ILE A 10 -9.300 1.089 -13.658 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.467 0.135 -13.264 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.839 0.770 -15.109 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.714 0.154 -14.167 1.00 25.00 C ATOM 0 H ILE A 10 -8.845 2.530 -11.488 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.040 -0.150 -12.415 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.620 2.131 -13.643 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.080 -0.884 -13.241 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.779 0.381 -12.249 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.676 0.903 -15.794 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -8.030 1.444 -15.390 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.488 -0.261 -15.161 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.451 -0.553 -13.785 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -12.143 1.156 -14.175 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -11.433 -0.128 -15.182 1.00 25.00 H new ATOM 141 N CYS A 11 -5.974 0.500 -13.565 1.00 25.00 N ATOM 142 CA CYS A 11 -4.642 0.768 -14.120 1.00 25.00 C ATOM 143 C CYS A 11 -4.716 1.295 -15.533 1.00 25.00 C ATOM 144 O CYS A 11 -5.603 0.910 -16.325 1.00 25.00 O ATOM 145 CB CYS A 11 -3.855 -0.519 -14.107 1.00 25.00 C ATOM 146 SG CYS A 11 -3.916 -1.494 -12.540 1.00 25.00 S ATOM 0 H CYS A 11 -6.202 -0.494 -13.526 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.159 1.531 -13.510 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.217 -1.151 -14.918 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.813 -0.286 -14.325 1.00 25.00 H new ATOM 151 N SER A 12 -3.757 2.122 -15.904 1.00 25.00 N ATOM 152 CA SER A 12 -3.664 2.636 -17.290 1.00 25.00 C ATOM 153 C SER A 12 -2.274 2.325 -17.884 1.00 25.00 C ATOM 154 O SER A 12 -1.331 2.146 -17.115 1.00 25.00 O ATOM 155 CB SER A 12 -3.913 4.148 -17.293 1.00 25.00 C ATOM 156 OG SER A 12 -4.906 4.555 -16.360 1.00 25.00 O ATOM 0 H SER A 12 -3.025 2.461 -15.280 1.00 25.00 H new ATOM 0 HA SER A 12 -4.420 2.146 -17.904 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.979 4.664 -17.068 1.00 25.00 H new ATOM 0 HB3 SER A 12 -4.215 4.458 -18.293 1.00 25.00 H new ATOM 0 HG SER A 12 -5.020 5.527 -16.406 1.00 25.00 H new ATOM 162 N LEU A 13 -2.131 2.349 -19.200 1.00 25.00 N ATOM 163 CA LEU A 13 -0.863 2.036 -19.839 1.00 25.00 C ATOM 164 C LEU A 13 0.246 2.954 -19.283 1.00 25.00 C ATOM 165 O LEU A 13 1.296 2.481 -18.910 1.00 25.00 O ATOM 166 CB LEU A 13 -0.984 2.247 -21.388 1.00 25.00 C ATOM 167 CG LEU A 13 -1.785 1.188 -22.146 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.113 1.682 -23.525 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.037 -0.115 -22.202 1.00 25.00 C ATOM 0 H LEU A 13 -2.882 2.583 -19.849 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.609 0.996 -19.632 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -1.443 3.219 -21.568 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.020 2.286 -21.809 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.718 1.008 -21.611 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.684 0.921 -24.058 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.704 2.595 -23.453 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -1.190 1.889 -24.067 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.629 -0.851 -22.746 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.085 0.034 -22.711 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.855 -0.474 -21.189 1.00 25.00 H new ATOM 181 N TYR A 14 -0.033 4.241 -19.174 1.00 25.00 N ATOM 182 CA TYR A 14 0.942 5.207 -18.631 1.00 25.00 C ATOM 183 C TYR A 14 1.410 4.867 -17.219 1.00 25.00 C ATOM 184 O TYR A 14 2.601 4.879 -16.938 1.00 25.00 O ATOM 185 CB TYR A 14 0.371 6.583 -18.636 1.00 25.00 C ATOM 186 CG TYR A 14 -0.757 6.730 -19.584 1.00 25.00 C ATOM 187 CD1 TYR A 14 -0.531 6.701 -20.961 1.00 25.00 C ATOM 188 CD2 TYR A 14 -2.073 6.860 -19.112 1.00 25.00 C ATOM 189 CE1 TYR A 14 -1.618 6.830 -21.899 1.00 25.00 C ATOM 190 CE2 TYR A 14 -3.160 6.906 -20.001 1.00 25.00 C ATOM 191 CZ TYR A 14 -2.937 6.891 -21.402 1.00 25.00 C ATOM 192 OH TYR A 14 -4.010 6.963 -22.230 1.00 25.00 O ATOM 0 H TYR A 14 -0.923 4.654 -19.451 1.00 25.00 H new ATOM 0 HA TYR A 14 1.812 5.152 -19.285 1.00 25.00 H new ATOM 0 HB2 TYR A 14 0.031 6.835 -17.631 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.154 7.296 -18.896 1.00 25.00 H new ATOM 0 HD1 TYR A 14 0.477 6.580 -21.330 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -2.252 6.926 -18.049 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -1.427 6.879 -22.961 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -4.168 6.953 -19.617 1.00 25.00 H new ATOM 0 HH TYR A 14 -4.832 6.996 -21.698 1.00 25.00 H new ATOM 202 N GLN A 15 0.470 4.491 -16.368 1.00 25.00 N ATOM 203 CA GLN A 15 0.775 4.173 -14.962 1.00 25.00 C ATOM 204 C GLN A 15 1.677 2.938 -14.889 1.00 25.00 C ATOM 205 O GLN A 15 2.638 2.940 -14.163 1.00 25.00 O ATOM 206 CB GLN A 15 -0.493 3.869 -14.112 1.00 25.00 C ATOM 207 CG GLN A 15 -1.519 5.014 -14.112 1.00 25.00 C ATOM 208 CD GLN A 15 -2.632 4.800 -13.093 1.00 25.00 C ATOM 209 OE1 GLN A 15 -2.440 4.877 -11.909 1.00 25.00 O ATOM 210 NE2 GLN A 15 -3.821 4.584 -13.584 1.00 25.00 N ATOM 0 H GLN A 15 -0.515 4.395 -16.616 1.00 25.00 H new ATOM 0 HA GLN A 15 1.263 5.059 -14.556 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.969 2.965 -14.493 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -0.192 3.662 -13.085 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -1.010 5.954 -13.897 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -1.955 5.107 -15.107 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -3.953 4.524 -14.594 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -4.619 4.475 -12.958 1.00 25.00 H new ATOM 219 N LEU A 16 1.306 1.905 -15.595 1.00 25.00 N ATOM 220 CA LEU A 16 2.096 0.701 -15.589 1.00 25.00 C ATOM 221 C LEU A 16 3.486 0.931 -16.149 1.00 25.00 C ATOM 222 O LEU A 16 4.469 0.426 -15.573 1.00 25.00 O ATOM 223 CB LEU A 16 1.372 -0.409 -16.399 1.00 25.00 C ATOM 224 CG LEU A 16 0.004 -0.872 -15.866 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.734 -1.555 -16.958 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.207 -1.841 -14.664 1.00 25.00 C ATOM 0 H LEU A 16 0.469 1.870 -16.177 1.00 25.00 H new ATOM 0 HA LEU A 16 2.209 0.385 -14.552 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.236 -0.052 -17.420 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.029 -1.277 -16.450 1.00 25.00 H new ATOM 0 HG LEU A 16 -0.571 -0.011 -15.525 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -1.705 -1.887 -16.589 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -0.878 -0.863 -17.788 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.162 -2.418 -17.300 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.764 -2.166 -14.290 1.00 25.00 H new ATOM 0 HD22 LEU A 16 0.780 -2.710 -14.989 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.748 -1.327 -13.870 1.00 25.00 H new ATOM 238 N GLU A 17 3.596 1.683 -17.242 1.00 25.00 N ATOM 239 CA GLU A 17 4.921 1.974 -17.802 1.00 25.00 C ATOM 240 C GLU A 17 5.782 2.821 -16.866 1.00 25.00 C ATOM 241 O GLU A 17 6.986 2.653 -16.868 1.00 25.00 O ATOM 242 CB GLU A 17 4.759 2.685 -19.137 1.00 25.00 C ATOM 243 CG GLU A 17 4.479 1.674 -20.286 1.00 25.00 C ATOM 244 CD GLU A 17 4.606 2.278 -21.645 1.00 25.00 C ATOM 245 OE1 GLU A 17 3.686 2.433 -22.394 1.00 25.00 O ATOM 246 OE2 GLU A 17 5.809 2.680 -21.937 1.00 25.00 O ATOM 0 H GLU A 17 2.811 2.093 -17.748 1.00 25.00 H new ATOM 0 HA GLU A 17 5.436 1.023 -17.937 1.00 25.00 H new ATOM 0 HB2 GLU A 17 3.940 3.402 -19.073 1.00 25.00 H new ATOM 0 HB3 GLU A 17 5.662 3.252 -19.361 1.00 25.00 H new ATOM 0 HG2 GLU A 17 5.172 0.837 -20.201 1.00 25.00 H new ATOM 0 HG3 GLU A 17 3.474 1.269 -20.168 1.00 25.00 H new ATOM 254 N ASN A 18 5.156 3.634 -16.020 1.00 25.00 N ATOM 255 CA ASN A 18 5.924 4.378 -15.041 1.00 25.00 C ATOM 256 C ASN A 18 6.586 3.472 -13.977 1.00 25.00 C ATOM 257 O ASN A 18 7.523 3.898 -13.293 1.00 25.00 O ATOM 258 CB ASN A 18 5.012 5.382 -14.323 1.00 25.00 C ATOM 259 CG ASN A 18 4.489 6.452 -15.212 1.00 25.00 C ATOM 260 OD1 ASN A 18 4.959 6.663 -16.313 1.00 25.00 O ATOM 261 ND2 ASN A 18 3.556 7.214 -14.697 1.00 25.00 N ATOM 0 H ASN A 18 4.148 3.789 -15.995 1.00 25.00 H new ATOM 0 HA ASN A 18 6.718 4.885 -15.589 1.00 25.00 H new ATOM 0 HB2 ASN A 18 4.172 4.846 -13.881 1.00 25.00 H new ATOM 0 HB3 ASN A 18 5.565 5.840 -13.503 1.00 25.00 H new ATOM 0 HD21 ASN A 18 3.202 8.013 -15.223 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.184 7.008 -13.770 1.00 25.00 H new ATOM 268 N TYR A 19 6.082 2.259 -13.778 1.00 25.00 N ATOM 269 CA TYR A 19 6.629 1.383 -12.734 1.00 25.00 C ATOM 270 C TYR A 19 7.956 0.744 -13.171 1.00 25.00 C ATOM 271 O TYR A 19 8.798 0.391 -12.344 1.00 25.00 O ATOM 272 CB TYR A 19 5.652 0.240 -12.424 1.00 25.00 C ATOM 273 CG TYR A 19 4.246 0.653 -11.971 1.00 25.00 C ATOM 274 CD1 TYR A 19 3.999 1.949 -11.457 1.00 25.00 C ATOM 275 CD2 TYR A 19 3.201 -0.269 -12.037 1.00 25.00 C ATOM 276 CE1 TYR A 19 2.691 2.350 -11.097 1.00 25.00 C ATOM 277 CE2 TYR A 19 1.904 0.137 -11.646 1.00 25.00 C ATOM 278 CZ TYR A 19 1.641 1.443 -11.211 1.00 25.00 C ATOM 279 OH TYR A 19 0.360 1.760 -10.891 1.00 25.00 O ATOM 0 H TYR A 19 5.310 1.860 -14.312 1.00 25.00 H new ATOM 0 HA TYR A 19 6.790 2.008 -11.855 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.556 -0.380 -13.316 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.092 -0.385 -11.647 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.820 2.641 -11.338 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.380 -1.277 -12.381 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.508 3.352 -10.737 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.095 -0.578 -11.684 1.00 25.00 H new ATOM 0 HH TYR A 19 -0.217 0.983 -11.045 1.00 25.00 H new ATOM 289 N CYS A 20 8.092 0.570 -14.477 1.00 25.00 N ATOM 290 CA CYS A 20 9.308 0.000 -15.072 1.00 25.00 C ATOM 291 C CYS A 20 10.270 1.088 -15.451 1.00 25.00 C ATOM 292 O CYS A 20 9.898 2.235 -15.651 1.00 25.00 O ATOM 293 CB CYS A 20 8.930 -0.767 -16.319 1.00 25.00 C ATOM 294 SG CYS A 20 7.565 -1.925 -16.083 1.00 25.00 S ATOM 0 H CYS A 20 7.372 0.816 -15.157 1.00 25.00 H new ATOM 0 HA CYS A 20 9.782 -0.657 -14.343 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.660 -0.058 -17.102 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.802 -1.317 -16.674 1.00 25.00 H new ATOM 299 N ASN A 21 11.586 0.739 -15.620 1.00 25.00 N ATOM 300 CA ASN A 21 12.590 1.751 -16.050 1.00 25.00 C ATOM 301 C ASN A 21 12.619 1.906 -17.573 1.00 25.00 C ATOM 302 O ASN A 21 12.681 1.005 -18.401 1.00 25.00 O ATOM 303 CB ASN A 21 13.997 1.427 -15.500 1.00 25.00 C ATOM 304 CG ASN A 21 15.017 2.436 -15.974 1.00 25.00 C ATOM 305 OD1 ASN A 21 15.895 2.188 -16.781 1.00 25.00 O ATOM 306 ND2 ASN A 21 14.876 3.672 -15.498 1.00 25.00 N ATOM 307 OXT ASN A 21 12.731 3.160 -17.960 1.00 25.00 O ATOM 0 H ASN A 21 11.958 -0.199 -15.470 1.00 25.00 H new ATOM 0 HA ASN A 21 12.281 2.706 -15.626 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.971 1.418 -14.410 1.00 25.00 H new ATOM 0 HB3 ASN A 21 14.294 0.428 -15.820 1.00 25.00 H new ATOM 0 HD21 ASN A 21 15.504 4.413 -15.809 1.00 25.00 H new ATOM 0 HD22 ASN A 21 14.140 3.877 -14.822 1.00 25.00 H new ATOM 316 N PHE B 1 -5.064 -3.911 -25.404 1.00 25.00 N ATOM 317 CA PHE B 1 -5.106 -3.738 -23.932 1.00 25.00 C ATOM 318 C PHE B 1 -6.459 -3.451 -23.344 1.00 25.00 C ATOM 319 O PHE B 1 -7.276 -2.835 -23.957 1.00 25.00 O ATOM 320 CB PHE B 1 -4.157 -2.556 -23.574 1.00 25.00 C ATOM 321 CG PHE B 1 -3.872 -2.427 -22.110 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.739 -1.676 -21.337 1.00 25.00 C ATOM 323 CD2 PHE B 1 -2.731 -2.959 -21.552 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.493 -1.450 -19.999 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.465 -2.756 -20.175 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.371 -2.001 -19.393 1.00 25.00 C ATOM 0 H1 PHE B 1 -4.087 -4.104 -25.703 1.00 25.00 H new ATOM 0 H2 PHE B 1 -5.674 -4.708 -25.677 1.00 25.00 H new ATOM 0 H3 PHE B 1 -5.402 -3.042 -25.865 1.00 25.00 H new ATOM 0 HA PHE B 1 -4.804 -4.695 -23.505 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -3.215 -2.685 -24.107 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -4.600 -1.626 -23.931 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.626 -1.258 -21.790 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -2.043 -3.528 -22.160 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -5.174 -0.843 -19.421 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -1.577 -3.175 -19.725 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.192 -1.855 -18.338 1.00 25.00 H new ATOM 337 N VAL B 2 -6.754 -3.909 -22.133 1.00 25.00 N ATOM 338 CA VAL B 2 -8.038 -3.721 -21.510 1.00 25.00 C ATOM 339 C VAL B 2 -7.852 -3.057 -20.125 1.00 25.00 C ATOM 340 O VAL B 2 -7.231 -3.626 -19.202 1.00 25.00 O ATOM 341 CB VAL B 2 -8.833 -5.101 -21.383 1.00 25.00 C ATOM 342 CG1 VAL B 2 -10.308 -4.856 -20.957 1.00 25.00 C ATOM 343 CG2 VAL B 2 -8.818 -5.799 -22.741 1.00 25.00 C ATOM 0 H VAL B 2 -6.091 -4.428 -21.556 1.00 25.00 H new ATOM 0 HA VAL B 2 -8.637 -3.063 -22.140 1.00 25.00 H new ATOM 0 HB VAL B 2 -8.351 -5.717 -20.624 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -10.827 -5.811 -20.878 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -10.329 -4.350 -19.992 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.804 -4.234 -21.703 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -9.357 -6.744 -22.671 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -9.298 -5.161 -23.483 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -7.788 -5.991 -23.040 1.00 25.00 H new ATOM 353 N ASN B 3 -8.440 -1.909 -19.937 1.00 25.00 N ATOM 354 CA ASN B 3 -8.437 -1.204 -18.638 1.00 25.00 C ATOM 355 C ASN B 3 -9.300 -1.948 -17.594 1.00 25.00 C ATOM 356 O ASN B 3 -10.501 -1.928 -17.660 1.00 25.00 O ATOM 357 CB ASN B 3 -8.929 0.253 -18.822 1.00 25.00 C ATOM 358 CG ASN B 3 -8.023 1.036 -19.717 1.00 25.00 C ATOM 359 OD1 ASN B 3 -8.342 1.288 -20.869 1.00 25.00 O ATOM 360 ND2 ASN B 3 -6.896 1.511 -19.193 1.00 25.00 N ATOM 0 H ASN B 3 -8.945 -1.413 -20.672 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.414 -1.183 -18.263 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -9.936 0.247 -19.240 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -8.990 0.742 -17.850 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -6.280 2.098 -19.755 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.648 1.288 -18.229 1.00 25.00 H new ATOM 367 N GLN B 4 -8.647 -2.606 -16.632 1.00 25.00 N ATOM 368 CA GLN B 4 -9.319 -3.364 -15.597 1.00 25.00 C ATOM 369 C GLN B 4 -8.603 -3.110 -14.217 1.00 25.00 C ATOM 370 O GLN B 4 -7.470 -2.623 -14.135 1.00 25.00 O ATOM 371 CB GLN B 4 -9.211 -4.862 -15.933 1.00 25.00 C ATOM 372 CG GLN B 4 -9.927 -5.277 -17.194 1.00 25.00 C ATOM 373 CD GLN B 4 -10.153 -6.797 -17.325 1.00 25.00 C ATOM 374 OE1 GLN B 4 -11.260 -7.284 -17.380 1.00 25.00 O ATOM 375 NE2 GLN B 4 -9.059 -7.537 -17.440 1.00 25.00 N ATOM 0 H GLN B 4 -7.630 -2.622 -16.557 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.364 -3.059 -15.537 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.157 -5.125 -16.026 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.610 -5.438 -15.098 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -10.893 -4.773 -17.232 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -9.353 -4.931 -18.054 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -8.139 -7.099 -17.390 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.137 -8.544 -17.579 1.00 25.00 H new ATOM 384 N HIS B 5 -9.190 -3.628 -13.144 1.00 25.00 N ATOM 385 CA HIS B 5 -8.494 -3.709 -11.869 1.00 25.00 C ATOM 386 C HIS B 5 -7.509 -4.889 -11.972 1.00 25.00 C ATOM 387 O HIS B 5 -7.859 -5.955 -12.556 1.00 25.00 O ATOM 388 CB HIS B 5 -9.513 -3.924 -10.734 1.00 25.00 C ATOM 389 CG HIS B 5 -10.475 -2.788 -10.633 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.153 -1.599 -9.982 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.727 -2.600 -11.094 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.185 -0.760 -10.047 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.152 -1.357 -10.717 1.00 25.00 N ATOM 0 H HIS B 5 -10.141 -3.996 -13.133 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.953 -2.790 -11.646 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.061 -4.850 -10.907 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.985 -4.039 -9.788 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.263 -1.401 -9.525 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.300 -3.314 -11.667 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.224 0.234 -9.626 1.00 25.00 H new ATOM 402 N LEU B 6 -6.296 -4.693 -11.441 1.00 25.00 N ATOM 403 CA LEU B 6 -5.241 -5.690 -11.517 1.00 25.00 C ATOM 404 C LEU B 6 -4.652 -5.759 -10.113 1.00 25.00 C ATOM 405 O LEU B 6 -4.139 -4.756 -9.643 1.00 25.00 O ATOM 406 CB LEU B 6 -4.163 -5.233 -12.520 1.00 25.00 C ATOM 407 CG LEU B 6 -4.624 -4.815 -13.910 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.391 -4.265 -14.664 1.00 25.00 C ATOM 409 CD2 LEU B 6 -5.246 -5.933 -14.739 1.00 25.00 C ATOM 0 H LEU B 6 -6.027 -3.840 -10.950 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.613 -6.659 -11.851 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.627 -4.393 -12.077 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.445 -6.045 -12.634 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.411 -4.073 -13.775 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.686 -3.955 -15.667 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -2.986 -3.409 -14.124 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.630 -5.043 -14.734 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.544 -5.542 -15.712 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.518 -6.732 -14.876 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -6.122 -6.325 -14.222 1.00 25.00 H new ATOM 421 N CYS B 7 -4.734 -6.906 -9.441 1.00 25.00 N ATOM 422 CA CYS B 7 -4.233 -7.009 -8.061 1.00 25.00 C ATOM 423 C CYS B 7 -3.081 -8.000 -7.872 1.00 25.00 C ATOM 424 O CYS B 7 -2.018 -7.659 -7.411 1.00 25.00 O ATOM 425 CB CYS B 7 -5.345 -7.388 -7.094 1.00 25.00 C ATOM 426 SG CYS B 7 -6.871 -6.489 -7.360 1.00 25.00 S ATOM 0 H CYS B 7 -5.134 -7.766 -9.816 1.00 25.00 H new ATOM 0 HA CYS B 7 -3.848 -6.012 -7.845 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -5.543 -8.456 -7.183 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.003 -7.211 -6.074 1.00 25.00 H new ATOM 431 N GLY B 8 -3.351 -9.241 -8.231 1.00 25.00 N ATOM 432 CA GLY B 8 -2.406 -10.316 -8.079 1.00 25.00 C ATOM 433 C GLY B 8 -1.691 -10.578 -9.399 1.00 25.00 C ATOM 434 O GLY B 8 -1.153 -9.675 -9.983 1.00 25.00 O ATOM 0 H GLY B 8 -4.241 -9.527 -8.639 1.00 25.00 H new ATOM 0 HA2 GLY B 8 -1.679 -10.064 -7.307 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -2.921 -11.219 -7.750 1.00 25.00 H new ATOM 438 N SER B 9 -1.776 -11.829 -9.888 1.00 25.00 N ATOM 439 CA SER B 9 -1.110 -12.225 -11.147 1.00 25.00 C ATOM 440 C SER B 9 -1.458 -11.294 -12.303 1.00 25.00 C ATOM 441 O SER B 9 -0.699 -11.170 -13.256 1.00 25.00 O ATOM 442 CB SER B 9 -1.499 -13.694 -11.509 1.00 25.00 C ATOM 443 OG SER B 9 -1.479 -14.503 -10.333 1.00 25.00 O ATOM 0 H SER B 9 -2.296 -12.581 -9.435 1.00 25.00 H new ATOM 0 HA SER B 9 -0.034 -12.153 -10.987 1.00 25.00 H new ATOM 0 HB2 SER B 9 -2.491 -13.717 -11.960 1.00 25.00 H new ATOM 0 HB3 SER B 9 -0.804 -14.093 -12.248 1.00 25.00 H new ATOM 0 HG SER B 9 -1.725 -15.423 -10.565 1.00 25.00 H new ATOM 449 N HIS B 10 -2.630 -10.659 -12.266 1.00 25.00 N ATOM 450 CA HIS B 10 -3.038 -9.728 -13.339 1.00 25.00 C ATOM 451 C HIS B 10 -2.063 -8.586 -13.469 1.00 25.00 C ATOM 452 O HIS B 10 -1.820 -8.145 -14.586 1.00 25.00 O ATOM 453 CB HIS B 10 -4.437 -9.225 -13.002 1.00 25.00 C ATOM 454 CG HIS B 10 -5.524 -10.099 -13.526 1.00 25.00 C ATOM 455 ND1 HIS B 10 -6.427 -9.716 -14.548 1.00 25.00 N ATOM 456 CD2 HIS B 10 -5.846 -11.387 -13.223 1.00 25.00 C ATOM 457 CE1 HIS B 10 -7.206 -10.772 -14.844 1.00 25.00 C ATOM 458 NE2 HIS B 10 -6.897 -11.774 -14.044 1.00 25.00 N ATOM 0 H HIS B 10 -3.313 -10.765 -11.516 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.044 -10.240 -14.301 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -4.535 -9.146 -11.919 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -4.561 -8.221 -13.408 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -5.367 -12.001 -12.474 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.963 -10.796 -15.614 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -7.355 -12.685 -14.031 1.00 25.00 H new ATOM 467 N LEU B 11 -1.556 -8.096 -12.355 1.00 25.00 N ATOM 468 CA LEU B 11 -0.716 -6.903 -12.371 1.00 25.00 C ATOM 469 C LEU B 11 0.599 -7.142 -13.075 1.00 25.00 C ATOM 470 O LEU B 11 1.026 -6.402 -13.957 1.00 25.00 O ATOM 471 CB LEU B 11 -0.470 -6.416 -10.946 1.00 25.00 C ATOM 472 CG LEU B 11 -0.563 -4.893 -10.729 1.00 25.00 C ATOM 473 CD1 LEU B 11 -0.644 -4.602 -9.229 1.00 25.00 C ATOM 474 CD2 LEU B 11 0.647 -4.136 -11.291 1.00 25.00 C ATOM 0 H LEU B 11 -1.707 -8.499 -11.430 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.249 -6.135 -12.931 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -1.190 -6.902 -10.287 1.00 25.00 H new ATOM 0 HB3 LEU B 11 0.521 -6.748 -10.635 1.00 25.00 H new ATOM 0 HG LEU B 11 -1.453 -4.553 -11.258 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -0.710 -3.526 -9.070 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -1.528 -5.085 -8.812 1.00 25.00 H new ATOM 0 HD13 LEU B 11 0.248 -4.988 -8.735 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.525 -3.068 -11.109 1.00 25.00 H new ATOM 0 HD22 LEU B 11 1.555 -4.486 -10.801 1.00 25.00 H new ATOM 0 HD23 LEU B 11 0.722 -4.315 -12.364 1.00 25.00 H new ATOM 486 N VAL B 12 1.197 -8.251 -12.692 1.00 25.00 N ATOM 487 CA VAL B 12 2.482 -8.650 -13.240 1.00 25.00 C ATOM 488 C VAL B 12 2.368 -9.168 -14.650 1.00 25.00 C ATOM 489 O VAL B 12 3.299 -9.026 -15.452 1.00 25.00 O ATOM 490 CB VAL B 12 3.221 -9.695 -12.321 1.00 25.00 C ATOM 491 CG1 VAL B 12 3.602 -9.011 -10.939 1.00 25.00 C ATOM 492 CG2 VAL B 12 2.336 -10.918 -12.037 1.00 25.00 C ATOM 0 H VAL B 12 0.814 -8.896 -12.001 1.00 25.00 H new ATOM 0 HA VAL B 12 3.089 -7.745 -13.270 1.00 25.00 H new ATOM 0 HB VAL B 12 4.117 -10.026 -12.846 1.00 25.00 H new ATOM 0 HG11 VAL B 12 4.113 -9.734 -10.304 1.00 25.00 H new ATOM 0 HG12 VAL B 12 4.259 -8.161 -11.123 1.00 25.00 H new ATOM 0 HG13 VAL B 12 2.695 -8.668 -10.441 1.00 25.00 H new ATOM 0 HG21 VAL B 12 2.877 -11.618 -11.401 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.424 -10.598 -11.532 1.00 25.00 H new ATOM 0 HG23 VAL B 12 2.078 -11.406 -12.977 1.00 25.00 H new ATOM 502 N GLU B 13 1.209 -9.678 -15.026 1.00 25.00 N ATOM 503 CA GLU B 13 1.003 -10.040 -16.436 1.00 25.00 C ATOM 504 C GLU B 13 0.856 -8.836 -17.357 1.00 25.00 C ATOM 505 O GLU B 13 1.414 -8.819 -18.440 1.00 25.00 O ATOM 506 CB GLU B 13 -0.158 -10.980 -16.619 1.00 25.00 C ATOM 507 CG GLU B 13 0.068 -12.437 -16.344 1.00 25.00 C ATOM 508 CD GLU B 13 -1.125 -13.266 -16.776 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.183 -12.756 -17.104 1.00 25.00 O ATOM 510 OE2 GLU B 13 -0.923 -14.558 -16.778 1.00 25.00 O ATOM 0 H GLU B 13 0.416 -9.850 -14.408 1.00 25.00 H new ATOM 0 HA GLU B 13 1.917 -10.557 -16.728 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.968 -10.640 -15.974 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -0.507 -10.884 -17.647 1.00 25.00 H new ATOM 0 HG2 GLU B 13 0.960 -12.776 -16.871 1.00 25.00 H new ATOM 0 HG3 GLU B 13 0.251 -12.585 -15.280 1.00 25.00 H new ATOM 518 N ALA B 14 0.199 -7.781 -16.855 1.00 25.00 N ATOM 519 CA ALA B 14 0.126 -6.509 -17.577 1.00 25.00 C ATOM 520 C ALA B 14 1.481 -5.907 -17.777 1.00 25.00 C ATOM 521 O ALA B 14 1.783 -5.368 -18.837 1.00 25.00 O ATOM 522 CB ALA B 14 -0.795 -5.534 -16.793 1.00 25.00 C ATOM 0 H ALA B 14 -0.286 -7.785 -15.958 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.290 -6.694 -18.567 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.855 -4.584 -17.324 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -1.792 -5.965 -16.707 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.385 -5.368 -15.797 1.00 25.00 H new ATOM 528 N LEU B 15 2.301 -5.949 -16.709 1.00 25.00 N ATOM 529 CA LEU B 15 3.647 -5.391 -16.804 1.00 25.00 C ATOM 530 C LEU B 15 4.481 -6.192 -17.789 1.00 25.00 C ATOM 531 O LEU B 15 5.223 -5.646 -18.556 1.00 25.00 O ATOM 532 CB LEU B 15 4.352 -5.396 -15.442 1.00 25.00 C ATOM 533 CG LEU B 15 3.677 -4.482 -14.417 1.00 25.00 C ATOM 534 CD1 LEU B 15 4.347 -4.694 -13.071 1.00 25.00 C ATOM 535 CD2 LEU B 15 3.723 -3.024 -14.833 1.00 25.00 C ATOM 0 H LEU B 15 2.059 -6.351 -15.803 1.00 25.00 H new ATOM 0 HA LEU B 15 3.549 -4.361 -17.148 1.00 25.00 H new ATOM 0 HB2 LEU B 15 4.374 -6.414 -15.054 1.00 25.00 H new ATOM 0 HB3 LEU B 15 5.388 -5.083 -15.574 1.00 25.00 H new ATOM 0 HG LEU B 15 2.620 -4.742 -14.350 1.00 25.00 H new ATOM 0 HD11 LEU B 15 3.879 -4.050 -12.326 1.00 25.00 H new ATOM 0 HD12 LEU B 15 4.238 -5.736 -12.770 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.406 -4.448 -13.149 1.00 25.00 H new ATOM 0 HD21 LEU B 15 3.232 -2.414 -14.075 1.00 25.00 H new ATOM 0 HD22 LEU B 15 4.761 -2.708 -14.937 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.209 -2.901 -15.786 1.00 25.00 H new ATOM 547 N TYR B 16 4.335 -7.512 -17.764 1.00 25.00 N ATOM 548 CA TYR B 16 5.033 -8.372 -18.697 1.00 25.00 C ATOM 549 C TYR B 16 4.664 -8.046 -20.138 1.00 25.00 C ATOM 550 O TYR B 16 5.520 -8.005 -21.021 1.00 25.00 O ATOM 551 CB TYR B 16 4.765 -9.834 -18.400 1.00 25.00 C ATOM 552 CG TYR B 16 5.214 -10.789 -19.536 1.00 25.00 C ATOM 553 CD1 TYR B 16 6.573 -11.189 -19.673 1.00 25.00 C ATOM 554 CD2 TYR B 16 4.297 -11.253 -20.496 1.00 25.00 C ATOM 555 CE1 TYR B 16 6.974 -12.062 -20.737 1.00 25.00 C ATOM 556 CE2 TYR B 16 4.706 -12.097 -21.564 1.00 25.00 C ATOM 557 CZ TYR B 16 6.040 -12.491 -21.643 1.00 25.00 C ATOM 558 OH TYR B 16 6.456 -13.281 -22.701 1.00 25.00 O ATOM 0 H TYR B 16 3.736 -8.006 -17.103 1.00 25.00 H new ATOM 0 HA TYR B 16 6.100 -8.187 -18.571 1.00 25.00 H new ATOM 0 HB2 TYR B 16 5.280 -10.110 -17.480 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.698 -9.971 -18.222 1.00 25.00 H new ATOM 0 HD1 TYR B 16 7.309 -10.831 -18.968 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.260 -10.962 -20.420 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.003 -12.379 -20.824 1.00 25.00 H new ATOM 0 HE2 TYR B 16 3.993 -12.428 -22.304 1.00 25.00 H new ATOM 0 HH TYR B 16 5.685 -13.510 -23.261 1.00 25.00 H new ATOM 568 N LEU B 17 3.416 -7.684 -20.332 1.00 25.00 N ATOM 569 CA LEU B 17 2.954 -7.278 -21.631 1.00 25.00 C ATOM 570 C LEU B 17 3.419 -5.887 -22.071 1.00 25.00 C ATOM 571 O LEU B 17 3.603 -5.640 -23.251 1.00 25.00 O ATOM 572 CB LEU B 17 1.411 -7.263 -21.679 1.00 25.00 C ATOM 573 CG LEU B 17 0.650 -8.580 -21.879 1.00 25.00 C ATOM 574 CD1 LEU B 17 -0.838 -8.345 -21.607 1.00 25.00 C ATOM 575 CD2 LEU B 17 0.831 -8.999 -23.342 1.00 25.00 C ATOM 0 H LEU B 17 2.704 -7.664 -19.602 1.00 25.00 H new ATOM 0 HA LEU B 17 3.387 -8.014 -22.309 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.059 -6.820 -20.747 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.115 -6.589 -22.483 1.00 25.00 H new ATOM 0 HG LEU B 17 1.023 -9.351 -21.204 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.385 -9.277 -21.747 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.970 -7.997 -20.582 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.220 -7.593 -22.297 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.301 -9.935 -23.521 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.429 -8.224 -23.995 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.892 -9.136 -23.553 1.00 25.00 H new ATOM 587 N VAL B 18 3.488 -4.956 -21.123 1.00 25.00 N ATOM 588 CA VAL B 18 3.748 -3.533 -21.421 1.00 25.00 C ATOM 589 C VAL B 18 5.253 -3.177 -21.355 1.00 25.00 C ATOM 590 O VAL B 18 5.724 -2.359 -22.115 1.00 25.00 O ATOM 591 CB VAL B 18 2.845 -2.526 -20.521 1.00 25.00 C ATOM 592 CG1 VAL B 18 3.558 -2.101 -19.196 1.00 25.00 C ATOM 593 CG2 VAL B 18 2.448 -1.269 -21.301 1.00 25.00 C ATOM 0 H VAL B 18 3.367 -5.155 -20.130 1.00 25.00 H new ATOM 0 HA VAL B 18 3.437 -3.386 -22.455 1.00 25.00 H new ATOM 0 HB VAL B 18 1.948 -3.089 -20.264 1.00 25.00 H new ATOM 0 HG11 VAL B 18 2.910 -1.429 -18.634 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.770 -2.986 -18.597 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.492 -1.591 -19.433 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.845 -0.621 -20.665 1.00 25.00 H new ATOM 0 HG22 VAL B 18 3.346 -0.736 -21.614 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.870 -1.554 -22.180 1.00 25.00 H new ATOM 603 N CYS B 19 6.016 -3.826 -20.447 1.00 25.00 N ATOM 604 CA CYS B 19 7.433 -3.507 -20.254 1.00 25.00 C ATOM 605 C CYS B 19 8.366 -4.564 -20.874 1.00 25.00 C ATOM 606 O CYS B 19 9.584 -4.336 -20.978 1.00 25.00 O ATOM 607 CB CYS B 19 7.721 -3.375 -18.759 1.00 25.00 C ATOM 608 SG CYS B 19 6.830 -1.990 -17.993 1.00 25.00 S ATOM 0 H CYS B 19 5.668 -4.570 -19.842 1.00 25.00 H new ATOM 0 HA CYS B 19 7.632 -2.565 -20.765 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.444 -4.302 -18.257 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.792 -3.239 -18.610 1.00 25.00 H new ATOM 613 N GLY B 20 7.796 -5.707 -21.326 1.00 25.00 N ATOM 614 CA GLY B 20 8.565 -6.702 -22.051 1.00 25.00 C ATOM 615 C GLY B 20 9.805 -7.225 -21.302 1.00 25.00 C ATOM 616 O GLY B 20 9.790 -7.625 -20.158 1.00 25.00 O ATOM 0 H GLY B 20 6.813 -5.946 -21.194 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.915 -7.545 -22.284 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.884 -6.274 -23.001 1.00 25.00 H new ATOM 620 N GLU B 21 10.942 -7.165 -21.994 1.00 25.00 N ATOM 621 CA GLU B 21 12.213 -7.706 -21.556 1.00 25.00 C ATOM 622 C GLU B 21 12.818 -7.038 -20.334 1.00 25.00 C ATOM 623 O GLU B 21 13.643 -7.638 -19.658 1.00 25.00 O ATOM 624 CB GLU B 21 13.206 -7.671 -22.706 1.00 25.00 C ATOM 625 CG GLU B 21 13.623 -6.276 -23.180 1.00 25.00 C ATOM 626 CD GLU B 21 14.478 -6.341 -24.396 1.00 25.00 C ATOM 627 OE1 GLU B 21 15.637 -6.225 -24.353 1.00 25.00 O ATOM 628 OE2 GLU B 21 13.818 -6.610 -25.486 1.00 25.00 O ATOM 0 H GLU B 21 10.997 -6.719 -22.910 1.00 25.00 H new ATOM 0 HA GLU B 21 11.999 -8.729 -21.245 1.00 25.00 H new ATOM 0 HB2 GLU B 21 14.101 -8.215 -22.406 1.00 25.00 H new ATOM 0 HB3 GLU B 21 12.775 -8.208 -23.551 1.00 25.00 H new ATOM 0 HG2 GLU B 21 12.734 -5.683 -23.392 1.00 25.00 H new ATOM 0 HG3 GLU B 21 14.163 -5.767 -22.382 1.00 25.00 H new ATOM 636 N ARG B 22 12.445 -5.806 -20.053 1.00 25.00 N ATOM 637 CA ARG B 22 13.088 -5.110 -18.937 1.00 25.00 C ATOM 638 C ARG B 22 12.454 -5.650 -17.635 1.00 25.00 C ATOM 639 O ARG B 22 13.053 -5.531 -16.589 1.00 25.00 O ATOM 640 CB ARG B 22 13.007 -3.599 -19.100 1.00 25.00 C ATOM 641 CG ARG B 22 13.710 -3.130 -20.391 1.00 25.00 C ATOM 642 CD ARG B 22 14.154 -1.688 -20.318 1.00 25.00 C ATOM 643 NE ARG B 22 15.204 -1.465 -19.269 1.00 25.00 N ATOM 644 CZ ARG B 22 15.963 -0.387 -19.148 1.00 25.00 C ATOM 645 NH1 ARG B 22 15.830 0.634 -19.977 1.00 25.00 N ATOM 646 NH2 ARG B 22 16.842 -0.325 -18.212 1.00 25.00 N ATOM 0 H ARG B 22 11.731 -5.276 -20.553 1.00 25.00 H new ATOM 0 HA ARG B 22 14.159 -5.309 -18.905 1.00 25.00 H new ATOM 0 HB2 ARG B 22 11.962 -3.290 -19.121 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.466 -3.114 -18.238 1.00 25.00 H new ATOM 0 HG2 ARG B 22 14.576 -3.764 -20.580 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.033 -3.256 -21.236 1.00 25.00 H new ATOM 0 HD2 ARG B 22 14.543 -1.381 -21.289 1.00 25.00 H new ATOM 0 HD3 ARG B 22 13.292 -1.056 -20.106 1.00 25.00 H new ATOM 0 HE ARG B 22 15.346 -2.211 -18.588 1.00 25.00 H new ATOM 0 HH11 ARG B 22 15.135 0.598 -20.723 1.00 25.00 H new ATOM 0 HH12 ARG B 22 16.422 1.458 -19.871 1.00 25.00 H new ATOM 0 HH21 ARG B 22 16.954 -1.105 -17.565 1.00 25.00 H new ATOM 0 HH22 ARG B 22 17.428 0.504 -18.117 1.00 25.00 H new ATOM 660 N GLY B 23 11.260 -6.193 -17.705 1.00 25.00 N ATOM 661 CA GLY B 23 10.601 -6.678 -16.467 1.00 25.00 C ATOM 662 C GLY B 23 10.261 -5.559 -15.520 1.00 25.00 C ATOM 663 O GLY B 23 10.115 -4.416 -15.935 1.00 25.00 O ATOM 0 H GLY B 23 10.723 -6.317 -18.563 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.690 -7.216 -16.731 1.00 25.00 H new ATOM 0 HA3 GLY B 23 11.257 -7.389 -15.964 1.00 25.00 H new ATOM 667 N PHE B 24 10.141 -5.889 -14.231 1.00 25.00 N ATOM 668 CA PHE B 24 9.751 -4.940 -13.165 1.00 25.00 C ATOM 669 C PHE B 24 10.477 -5.360 -11.872 1.00 25.00 C ATOM 670 O PHE B 24 10.926 -6.467 -11.756 1.00 25.00 O ATOM 671 CB PHE B 24 8.218 -4.997 -12.961 1.00 25.00 C ATOM 672 CG PHE B 24 7.649 -6.381 -12.991 1.00 25.00 C ATOM 673 CD1 PHE B 24 7.646 -7.156 -11.834 1.00 25.00 C ATOM 674 CD2 PHE B 24 7.091 -6.868 -14.168 1.00 25.00 C ATOM 675 CE1 PHE B 24 7.133 -8.509 -11.871 1.00 25.00 C ATOM 676 CE2 PHE B 24 6.539 -8.190 -14.243 1.00 25.00 C ATOM 677 CZ PHE B 24 6.581 -9.015 -13.081 1.00 25.00 C ATOM 0 H PHE B 24 10.313 -6.833 -13.886 1.00 25.00 H new ATOM 0 HA PHE B 24 10.026 -3.920 -13.434 1.00 25.00 H new ATOM 0 HB2 PHE B 24 7.972 -4.535 -12.005 1.00 25.00 H new ATOM 0 HB3 PHE B 24 7.737 -4.401 -13.736 1.00 25.00 H new ATOM 0 HD1 PHE B 24 8.026 -6.748 -10.909 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.073 -6.237 -15.045 1.00 25.00 H new ATOM 0 HE1 PHE B 24 7.169 -9.129 -10.988 1.00 25.00 H new ATOM 0 HE2 PHE B 24 6.101 -8.553 -15.161 1.00 25.00 H new ATOM 0 HZ PHE B 24 6.194 -10.023 -13.119 1.00 25.00 H new