USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 5 GLN : amide:sc= 1.06 K(o=2.2,f=-0.37) USER MOD Set 1.2: A 19 TYR OH : rot 2:sc= 1.18 USER MOD Set 2.1: A 12 SER OG : rot -65:sc= 1.06 USER MOD Set 2.2: B 3 ASN : amide:sc= 0.907 K(o=2,f=-1.4) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -27:sc= 0.00886 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.624 K(o=0.62,f=-3.1!) USER MOD Single : A 18 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 21 ASN : amide:sc= 0.859 K(o=0.86,f=0) USER MOD Single : B 1 PHE N :NH3+ -101:sc= 0.0106 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.783 K(o=0.78,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.41) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -1.454 -1.160 -3.590 1.00 0.00 N ATOM 11 CA ILE A 2 -0.730 -0.034 -4.214 1.00 0.00 C ATOM 12 C ILE A 2 -1.163 1.354 -3.712 1.00 0.00 C ATOM 13 O ILE A 2 -0.312 2.204 -3.463 1.00 0.00 O ATOM 14 CB ILE A 2 -0.827 -0.146 -5.756 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.096 0.884 -6.445 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.275 -0.066 -6.279 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.043 0.857 -7.977 1.00 0.00 C ATOM 0 HA ILE A 2 0.312 -0.119 -3.906 1.00 0.00 H new ATOM 0 HB ILE A 2 -0.475 -1.143 -6.021 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.174 1.883 -6.102 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.123 0.704 -6.126 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.275 -0.151 -7.366 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.862 -0.879 -5.852 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.714 0.889 -5.990 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.721 1.611 -8.378 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.344 -0.128 -8.334 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.973 1.069 -8.310 1.00 0.00 H new ATOM 29 N VAL A 3 -2.465 1.612 -3.536 1.00 0.00 N ATOM 30 CA VAL A 3 -2.972 2.973 -3.258 1.00 0.00 C ATOM 31 C VAL A 3 -2.522 3.501 -1.895 1.00 0.00 C ATOM 32 O VAL A 3 -1.998 4.604 -1.794 1.00 0.00 O ATOM 33 CB VAL A 3 -4.497 3.062 -3.473 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.322 2.115 -2.589 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.997 4.492 -3.253 1.00 0.00 C ATOM 0 H VAL A 3 -3.192 0.898 -3.580 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.517 3.643 -3.988 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.647 2.749 -4.506 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.382 2.245 -2.807 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.034 1.084 -2.792 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.137 2.343 -1.539 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.075 4.529 -3.410 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.768 4.805 -2.234 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.504 5.162 -3.958 1.00 0.00 H new ATOM 45 N GLU A 4 -2.613 2.682 -0.854 1.00 0.00 N ATOM 46 CA GLU A 4 -2.151 2.990 0.508 1.00 0.00 C ATOM 47 C GLU A 4 -0.620 2.968 0.678 1.00 0.00 C ATOM 48 O GLU A 4 -0.119 3.195 1.779 1.00 0.00 O ATOM 49 CB GLU A 4 -2.843 2.034 1.495 1.00 0.00 C ATOM 50 CG GLU A 4 -2.340 0.594 1.301 1.00 0.00 C ATOM 51 CD GLU A 4 -3.130 -0.454 2.105 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.480 -0.215 3.286 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.376 -1.553 1.548 1.00 0.00 O1- ATOM 0 H GLU A 4 -3.024 1.751 -0.930 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.432 4.022 0.721 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.650 2.357 2.518 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.922 2.070 1.348 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.392 0.341 0.242 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.290 0.544 1.590 1.00 0.00 H new ATOM 60 N GLN A 5 0.122 2.707 -0.403 1.00 0.00 N ATOM 61 CA GLN A 5 1.572 2.879 -0.493 1.00 0.00 C ATOM 62 C GLN A 5 1.891 4.165 -1.273 1.00 0.00 C ATOM 63 O GLN A 5 2.525 5.072 -0.737 1.00 0.00 O ATOM 64 CB GLN A 5 2.200 1.615 -1.112 1.00 0.00 C ATOM 65 CG GLN A 5 2.101 0.417 -0.147 1.00 0.00 C ATOM 66 CD GLN A 5 2.526 -0.921 -0.757 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.723 -1.087 -1.954 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.679 -1.950 0.052 1.00 0.00 N ATOM 0 H GLN A 5 -0.287 2.358 -1.270 1.00 0.00 H new ATOM 0 HA GLN A 5 2.012 2.997 0.497 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.695 1.375 -2.048 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.246 1.806 -1.354 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.721 0.618 0.727 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.073 0.332 0.204 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.521 -1.839 1.054 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.955 -2.857 -0.323 1.00 0.00 H new ATOM 77 N CYS A 6 1.366 4.308 -2.493 1.00 0.00 N ATOM 78 CA CYS A 6 1.674 5.438 -3.376 1.00 0.00 C ATOM 79 C CYS A 6 0.986 6.758 -2.974 1.00 0.00 C ATOM 80 O CYS A 6 1.484 7.832 -3.314 1.00 0.00 O ATOM 81 CB CYS A 6 1.358 5.059 -4.827 1.00 0.00 C ATOM 82 SG CYS A 6 2.353 3.700 -5.507 1.00 0.00 S ATOM 0 H CYS A 6 0.711 3.639 -2.899 1.00 0.00 H new ATOM 0 HA CYS A 6 2.740 5.638 -3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.305 4.785 -4.893 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.498 5.939 -5.454 1.00 0.00 H new ATOM 87 N CYS A 7 -0.121 6.711 -2.221 1.00 0.00 N ATOM 88 CA CYS A 7 -0.817 7.920 -1.759 1.00 0.00 C ATOM 89 C CYS A 7 -0.193 8.519 -0.475 1.00 0.00 C ATOM 90 O CYS A 7 -0.503 9.654 -0.109 1.00 0.00 O ATOM 91 CB CYS A 7 -2.311 7.597 -1.605 1.00 0.00 C ATOM 92 SG CYS A 7 -3.439 9.016 -1.616 1.00 0.00 S ATOM 0 H CYS A 7 -0.557 5.841 -1.917 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.701 8.705 -2.506 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.601 6.922 -2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.450 7.055 -0.669 1.00 0.00 H new ATOM 97 N THR A 8 0.694 7.773 0.205 1.00 0.00 N ATOM 98 CA THR A 8 1.373 8.183 1.456 1.00 0.00 C ATOM 99 C THR A 8 2.901 8.348 1.325 1.00 0.00 C ATOM 100 O THR A 8 3.498 9.153 2.047 1.00 0.00 O ATOM 101 CB THR A 8 0.972 7.242 2.603 1.00 0.00 C ATOM 102 OG1 THR A 8 1.413 7.735 3.850 1.00 0.00 O ATOM 103 CG2 THR A 8 1.513 5.828 2.428 1.00 0.00 C ATOM 0 H THR A 8 0.969 6.841 -0.105 1.00 0.00 H new ATOM 0 HA THR A 8 1.024 9.188 1.691 1.00 0.00 H new ATOM 0 HB THR A 8 -0.117 7.202 2.577 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.142 7.117 4.560 1.00 0.00 H new ATOM 0 HG21 THR A 8 1.197 5.211 3.269 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.128 5.403 1.501 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.602 5.857 2.389 1.00 0.00 H new ATOM 111 N SER A 9 3.543 7.658 0.374 1.00 0.00 N ATOM 112 CA SER A 9 4.938 7.881 -0.043 1.00 0.00 C ATOM 113 C SER A 9 5.088 7.838 -1.572 1.00 0.00 C ATOM 114 O SER A 9 4.225 7.319 -2.282 1.00 0.00 O ATOM 115 CB SER A 9 5.894 6.901 0.655 1.00 0.00 C ATOM 116 OG SER A 9 5.643 5.553 0.294 1.00 0.00 O ATOM 0 H SER A 9 3.093 6.904 -0.145 1.00 0.00 H new ATOM 0 HA SER A 9 5.218 8.886 0.274 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.922 7.157 0.400 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.796 7.009 1.735 1.00 0.00 H new ATOM 0 HG SER A 9 4.701 5.451 0.045 1.00 0.00 H new ATOM 122 N ILE A 10 6.169 8.416 -2.108 1.00 0.00 N ATOM 123 CA ILE A 10 6.359 8.587 -3.561 1.00 0.00 C ATOM 124 C ILE A 10 6.478 7.238 -4.292 1.00 0.00 C ATOM 125 O ILE A 10 7.147 6.311 -3.825 1.00 0.00 O ATOM 126 CB ILE A 10 7.554 9.536 -3.839 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.145 10.958 -3.387 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.006 9.532 -5.311 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.173 12.068 -3.626 1.00 0.00 C ATOM 0 H ILE A 10 6.941 8.780 -1.549 1.00 0.00 H new ATOM 0 HA ILE A 10 5.467 9.060 -3.971 1.00 0.00 H new ATOM 0 HB ILE A 10 8.417 9.181 -3.275 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.223 11.229 -3.902 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.917 10.926 -2.322 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.845 10.217 -5.436 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.314 8.526 -5.594 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.180 9.851 -5.946 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.773 13.017 -3.269 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.092 11.835 -3.087 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.387 12.143 -4.692 1.00 0.00 H new ATOM 141 N CYS A 11 5.864 7.168 -5.480 1.00 0.00 N ATOM 142 CA CYS A 11 6.028 6.077 -6.439 1.00 0.00 C ATOM 143 C CYS A 11 6.576 6.614 -7.767 1.00 0.00 C ATOM 144 O CYS A 11 5.863 7.248 -8.546 1.00 0.00 O ATOM 145 CB CYS A 11 4.706 5.322 -6.608 1.00 0.00 C ATOM 146 SG CYS A 11 4.280 4.281 -5.186 1.00 0.00 S ATOM 0 H CYS A 11 5.222 7.891 -5.806 1.00 0.00 H new ATOM 0 HA CYS A 11 6.759 5.363 -6.060 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.905 6.042 -6.774 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.764 4.698 -7.500 1.00 0.00 H new ATOM 151 N SER A 12 7.852 6.341 -8.031 1.00 0.00 N ATOM 152 CA SER A 12 8.504 6.601 -9.320 1.00 0.00 C ATOM 153 C SER A 12 8.003 5.627 -10.389 1.00 0.00 C ATOM 154 O SER A 12 7.448 4.573 -10.069 1.00 0.00 O ATOM 155 CB SER A 12 10.030 6.486 -9.185 1.00 0.00 C ATOM 156 OG SER A 12 10.530 7.431 -8.257 1.00 0.00 O ATOM 0 H SER A 12 8.478 5.924 -7.342 1.00 0.00 H new ATOM 0 HA SER A 12 8.251 7.616 -9.626 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.295 5.479 -8.863 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.498 6.643 -10.157 1.00 0.00 H new ATOM 0 HG SER A 12 10.378 8.337 -8.598 1.00 0.00 H new ATOM 162 N LEU A 13 8.256 5.919 -11.667 1.00 0.00 N ATOM 163 CA LEU A 13 7.843 5.052 -12.780 1.00 0.00 C ATOM 164 C LEU A 13 8.404 3.617 -12.646 1.00 0.00 C ATOM 165 O LEU A 13 7.716 2.646 -12.951 1.00 0.00 O ATOM 166 CB LEU A 13 8.187 5.769 -14.100 1.00 0.00 C ATOM 167 CG LEU A 13 9.671 5.765 -14.520 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.991 4.583 -15.434 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.998 7.043 -15.288 1.00 0.00 C ATOM 0 H LEU A 13 8.752 6.760 -11.962 1.00 0.00 H new ATOM 0 HA LEU A 13 6.765 4.894 -12.764 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.605 5.310 -14.899 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.858 6.805 -14.021 1.00 0.00 H new ATOM 0 HG LEU A 13 10.264 5.692 -13.608 1.00 0.00 H new ATOM 0 HD11 LEU A 13 11.045 4.612 -15.710 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.778 3.651 -14.911 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.378 4.642 -16.334 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.048 7.033 -15.581 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.373 7.102 -16.179 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.807 7.908 -14.653 1.00 0.00 H new ATOM 181 N TYR A 14 9.609 3.482 -12.082 1.00 0.00 N ATOM 182 CA TYR A 14 10.274 2.206 -11.786 1.00 0.00 C ATOM 183 C TYR A 14 9.600 1.403 -10.656 1.00 0.00 C ATOM 184 O TYR A 14 9.687 0.176 -10.631 1.00 0.00 O ATOM 185 CB TYR A 14 11.737 2.496 -11.415 1.00 0.00 C ATOM 186 CG TYR A 14 12.473 3.390 -12.400 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.863 2.886 -13.655 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.738 4.735 -12.067 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.518 3.724 -14.581 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.383 5.577 -12.994 1.00 0.00 C ATOM 191 CZ TYR A 14 13.775 5.075 -14.254 1.00 0.00 C ATOM 192 OH TYR A 14 14.397 5.895 -15.144 1.00 0.00 O ATOM 0 H TYR A 14 10.170 4.289 -11.808 1.00 0.00 H new ATOM 0 HA TYR A 14 10.202 1.586 -12.680 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.763 2.963 -10.431 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.272 1.550 -11.333 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.660 1.856 -13.909 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.446 5.119 -11.101 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.823 3.333 -15.540 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.578 6.609 -12.740 1.00 0.00 H new ATOM 0 HH TYR A 14 14.492 6.789 -14.754 1.00 0.00 H new ATOM 202 N GLN A 15 8.906 2.080 -9.731 1.00 0.00 N ATOM 203 CA GLN A 15 8.077 1.451 -8.694 1.00 0.00 C ATOM 204 C GLN A 15 6.724 1.034 -9.281 1.00 0.00 C ATOM 205 O GLN A 15 6.318 -0.113 -9.119 1.00 0.00 O ATOM 206 CB GLN A 15 7.889 2.409 -7.505 1.00 0.00 C ATOM 207 CG GLN A 15 9.190 2.693 -6.744 1.00 0.00 C ATOM 208 CD GLN A 15 8.965 3.819 -5.743 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.372 4.951 -5.953 1.00 0.00 O ATOM 210 NE2 GLN A 15 8.231 3.590 -4.678 1.00 0.00 N ATOM 0 H GLN A 15 8.905 3.099 -9.682 1.00 0.00 H new ATOM 0 HA GLN A 15 8.583 0.556 -8.331 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.475 3.350 -7.867 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.159 1.984 -6.817 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.523 1.794 -6.226 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.979 2.968 -7.444 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.884 2.649 -4.490 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.008 4.353 -4.039 1.00 0.00 H new ATOM 219 N LEU A 16 6.062 1.930 -10.027 1.00 0.00 N ATOM 220 CA LEU A 16 4.787 1.656 -10.715 1.00 0.00 C ATOM 221 C LEU A 16 4.866 0.450 -11.676 1.00 0.00 C ATOM 222 O LEU A 16 3.926 -0.342 -11.752 1.00 0.00 O ATOM 223 CB LEU A 16 4.335 2.916 -11.456 1.00 0.00 C ATOM 224 CG LEU A 16 3.989 4.121 -10.560 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.646 5.314 -11.448 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.799 3.861 -9.634 1.00 0.00 C ATOM 0 H LEU A 16 6.401 2.881 -10.173 1.00 0.00 H new ATOM 0 HA LEU A 16 4.052 1.386 -9.957 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.124 3.213 -12.147 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.460 2.669 -12.058 1.00 0.00 H new ATOM 0 HG LEU A 16 4.861 4.312 -9.934 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.399 6.173 -10.824 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.502 5.557 -12.078 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.791 5.065 -12.077 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.607 4.748 -9.030 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.917 3.631 -10.231 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.024 3.019 -8.980 1.00 0.00 H new ATOM 238 N GLU A 17 6.005 0.254 -12.347 1.00 0.00 N ATOM 239 CA GLU A 17 6.299 -0.933 -13.169 1.00 0.00 C ATOM 240 C GLU A 17 6.174 -2.262 -12.402 1.00 0.00 C ATOM 241 O GLU A 17 5.679 -3.248 -12.956 1.00 0.00 O ATOM 242 CB GLU A 17 7.732 -0.812 -13.723 1.00 0.00 C ATOM 243 CG GLU A 17 7.822 0.063 -14.977 1.00 0.00 C ATOM 244 CD GLU A 17 7.498 -0.756 -16.236 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.301 -0.969 -16.535 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.450 -1.218 -16.912 1.00 0.00 O1- ATOM 0 H GLU A 17 6.769 0.930 -12.336 1.00 0.00 H new ATOM 0 HA GLU A 17 5.556 -0.957 -13.966 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.379 -0.397 -12.951 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.110 -1.808 -13.955 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.128 0.900 -14.893 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.823 0.486 -15.060 1.00 0.00 H new ATOM 253 N ASN A 18 6.574 -2.308 -11.126 1.00 0.00 N ATOM 254 CA ASN A 18 6.538 -3.532 -10.313 1.00 0.00 C ATOM 255 C ASN A 18 5.099 -3.983 -10.007 1.00 0.00 C ATOM 256 O ASN A 18 4.837 -5.185 -9.920 1.00 0.00 O ATOM 257 CB ASN A 18 7.348 -3.320 -9.019 1.00 0.00 C ATOM 258 CG ASN A 18 8.845 -3.148 -9.245 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.403 -3.485 -10.280 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.554 -2.650 -8.256 1.00 0.00 N ATOM 0 H ASN A 18 6.933 -1.495 -10.625 1.00 0.00 H new ATOM 0 HA ASN A 18 6.995 -4.336 -10.889 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.965 -2.439 -8.503 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.186 -4.171 -8.358 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.564 -2.546 -8.354 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.094 -2.367 -7.391 1.00 0.00 H new ATOM 267 N TYR A 19 4.154 -3.041 -9.921 1.00 0.00 N ATOM 268 CA TYR A 19 2.724 -3.327 -9.758 1.00 0.00 C ATOM 269 C TYR A 19 2.070 -3.839 -11.054 1.00 0.00 C ATOM 270 O TYR A 19 1.099 -4.596 -10.988 1.00 0.00 O ATOM 271 CB TYR A 19 2.009 -2.075 -9.240 1.00 0.00 C ATOM 272 CG TYR A 19 2.515 -1.577 -7.899 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.019 -2.125 -6.699 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.465 -0.541 -7.855 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.458 -1.621 -5.457 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.926 -0.052 -6.620 1.00 0.00 C ATOM 277 CZ TYR A 19 3.423 -0.588 -5.415 1.00 0.00 C ATOM 278 OH TYR A 19 3.864 -0.086 -4.231 1.00 0.00 O ATOM 0 H TYR A 19 4.364 -2.044 -9.963 1.00 0.00 H new ATOM 0 HA TYR A 19 2.626 -4.132 -9.030 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.119 -1.278 -9.975 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.943 -2.288 -9.157 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.302 -2.932 -6.731 1.00 0.00 H new ATOM 0 HD2 TYR A 19 3.842 -0.119 -8.775 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.057 -2.024 -4.538 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.666 0.734 -6.593 1.00 0.00 H new ATOM 0 HH TYR A 19 3.439 -0.569 -3.492 1.00 0.00 H new ATOM 288 N CYS A 20 2.613 -3.487 -12.228 1.00 0.00 N ATOM 289 CA CYS A 20 2.196 -4.076 -13.507 1.00 0.00 C ATOM 290 C CYS A 20 2.774 -5.494 -13.714 1.00 0.00 C ATOM 291 O CYS A 20 2.101 -6.358 -14.282 1.00 0.00 O ATOM 292 CB CYS A 20 2.589 -3.147 -14.663 1.00 0.00 C ATOM 293 SG CYS A 20 1.706 -3.536 -16.203 1.00 0.00 S ATOM 0 H CYS A 20 3.351 -2.788 -12.317 1.00 0.00 H new ATOM 0 HA CYS A 20 1.111 -4.182 -13.487 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.382 -2.115 -14.381 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.663 -3.222 -14.835 1.00 0.00 H new ATOM 298 N ASN A 21 3.998 -5.748 -13.226 1.00 0.00 N ATOM 299 CA ASN A 21 4.677 -7.051 -13.293 1.00 0.00 C ATOM 300 C ASN A 21 5.106 -7.552 -11.901 1.00 0.00 C ATOM 301 O ASN A 21 5.335 -8.753 -11.705 1.00 0.00 O ATOM 302 CB ASN A 21 5.829 -6.995 -14.322 1.00 0.00 C ATOM 303 CG ASN A 21 7.194 -6.661 -13.734 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.048 -7.519 -13.565 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.451 -5.422 -13.388 1.00 0.00 N ATOM 0 H ASN A 21 4.558 -5.033 -12.761 1.00 0.00 H new ATOM 0 HA ASN A 21 3.971 -7.801 -13.649 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.893 -7.958 -14.828 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.584 -6.252 -15.081 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.356 -5.183 -12.983 1.00 0.00 H new ATOM 0 HD22 ASN A 21 6.746 -4.698 -13.524 1.00 0.00 H new ATOM 313 N PHE B 1 8.030 12.026 -17.229 1.00 0.00 N ATOM 314 CA PHE B 1 7.574 11.667 -15.885 1.00 0.00 C ATOM 315 C PHE B 1 8.143 12.612 -14.808 1.00 0.00 C ATOM 316 O PHE B 1 9.269 13.105 -14.935 1.00 0.00 O ATOM 317 CB PHE B 1 7.955 10.205 -15.600 1.00 0.00 C ATOM 318 CG PHE B 1 7.326 9.616 -14.351 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.969 9.738 -13.104 1.00 0.00 C ATOM 320 CD2 PHE B 1 6.097 8.932 -14.434 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.377 9.203 -11.947 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.518 8.373 -13.280 1.00 0.00 C ATOM 323 CZ PHE B 1 6.152 8.519 -12.034 1.00 0.00 C ATOM 0 H1 PHE B 1 7.278 12.547 -17.723 1.00 0.00 H new ATOM 0 H2 PHE B 1 8.877 12.625 -17.160 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.259 11.162 -17.760 1.00 0.00 H new ATOM 0 HA PHE B 1 6.490 11.775 -15.845 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.667 9.596 -16.457 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.039 10.138 -15.510 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.920 10.245 -13.037 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.598 8.836 -15.387 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.864 9.318 -10.990 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.586 7.832 -13.352 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.699 8.106 -11.145 1.00 0.00 H new ATOM 333 N VAL B 2 7.384 12.837 -13.729 1.00 0.00 N ATOM 334 CA VAL B 2 7.796 13.613 -12.541 1.00 0.00 C ATOM 335 C VAL B 2 7.353 12.874 -11.273 1.00 0.00 C ATOM 336 O VAL B 2 6.177 12.520 -11.144 1.00 0.00 O ATOM 337 CB VAL B 2 7.210 15.045 -12.564 1.00 0.00 C ATOM 338 CG1 VAL B 2 7.699 15.874 -11.368 1.00 0.00 C ATOM 339 CG2 VAL B 2 7.596 15.816 -13.835 1.00 0.00 C ATOM 0 H VAL B 2 6.434 12.474 -13.651 1.00 0.00 H new ATOM 0 HA VAL B 2 8.882 13.707 -12.550 1.00 0.00 H new ATOM 0 HB VAL B 2 6.129 14.912 -12.526 1.00 0.00 H new ATOM 0 HG11 VAL B 2 7.267 16.874 -11.417 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.391 15.391 -10.440 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.786 15.947 -11.396 1.00 0.00 H new ATOM 0 HG21 VAL B 2 7.160 16.814 -13.802 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.681 15.896 -13.897 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.221 15.285 -14.710 1.00 0.00 H new ATOM 349 N ASN B 3 8.277 12.662 -10.329 1.00 0.00 N ATOM 350 CA ASN B 3 7.985 11.998 -9.051 1.00 0.00 C ATOM 351 C ASN B 3 6.892 12.721 -8.259 1.00 0.00 C ATOM 352 O ASN B 3 6.923 13.944 -8.097 1.00 0.00 O ATOM 353 CB ASN B 3 9.235 11.919 -8.163 1.00 0.00 C ATOM 354 CG ASN B 3 10.252 10.876 -8.593 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.975 9.955 -9.349 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.465 10.965 -8.099 1.00 0.00 N ATOM 0 H ASN B 3 9.251 12.946 -10.429 1.00 0.00 H new ATOM 0 HA ASN B 3 7.642 10.996 -9.310 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.719 12.896 -8.152 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.925 11.705 -7.140 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.169 10.269 -8.346 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.704 11.730 -7.468 1.00 0.00 H new ATOM 363 N GLN B 4 5.961 11.938 -7.720 1.00 0.00 N ATOM 364 CA GLN B 4 4.871 12.397 -6.873 1.00 0.00 C ATOM 365 C GLN B 4 4.248 11.218 -6.109 1.00 0.00 C ATOM 366 O GLN B 4 4.467 10.042 -6.408 1.00 0.00 O ATOM 367 CB GLN B 4 3.832 13.158 -7.731 1.00 0.00 C ATOM 368 CG GLN B 4 3.171 12.317 -8.834 1.00 0.00 C ATOM 369 CD GLN B 4 2.620 13.187 -9.961 1.00 0.00 C ATOM 370 OE1 GLN B 4 1.481 13.636 -9.941 1.00 0.00 O ATOM 371 NE2 GLN B 4 3.409 13.472 -10.975 1.00 0.00 N ATOM 0 H GLN B 4 5.947 10.929 -7.869 1.00 0.00 H new ATOM 0 HA GLN B 4 5.255 13.089 -6.124 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.054 13.547 -7.074 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.320 14.017 -8.191 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.899 11.615 -9.240 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.363 11.725 -8.404 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.360 13.103 -11.001 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.070 14.062 -11.735 1.00 0.00 H new ATOM 380 N HIS B 5 3.449 11.563 -5.110 1.00 0.00 N ATOM 381 CA HIS B 5 2.557 10.652 -4.382 1.00 0.00 C ATOM 382 C HIS B 5 1.300 10.333 -5.221 1.00 0.00 C ATOM 383 O HIS B 5 0.249 10.956 -5.045 1.00 0.00 O ATOM 384 CB HIS B 5 2.192 11.276 -3.024 1.00 0.00 C ATOM 385 CG HIS B 5 3.356 11.594 -2.112 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.629 10.958 -0.900 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.250 12.615 -2.281 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.678 11.608 -0.367 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.070 12.607 -1.175 1.00 0.00 N ATOM 0 H HIS B 5 3.397 12.522 -4.765 1.00 0.00 H new ATOM 0 HA HIS B 5 3.069 9.707 -4.202 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.635 12.195 -3.206 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.521 10.595 -2.501 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.303 13.295 -3.119 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.140 11.362 0.577 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.843 13.249 -0.999 1.00 0.00 H new ATOM 397 N LEU B 6 1.407 9.402 -6.179 1.00 0.00 N ATOM 398 CA LEU B 6 0.287 9.003 -7.050 1.00 0.00 C ATOM 399 C LEU B 6 -0.888 8.417 -6.244 1.00 0.00 C ATOM 400 O LEU B 6 -0.698 7.559 -5.383 1.00 0.00 O ATOM 401 CB LEU B 6 0.724 7.965 -8.107 1.00 0.00 C ATOM 402 CG LEU B 6 1.405 8.429 -9.404 1.00 0.00 C ATOM 403 CD1 LEU B 6 0.696 9.600 -10.083 1.00 0.00 C ATOM 404 CD2 LEU B 6 2.874 8.759 -9.186 1.00 0.00 C ATOM 0 H LEU B 6 2.274 8.902 -6.374 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.040 9.914 -7.551 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.403 7.268 -7.616 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.163 7.399 -8.391 1.00 0.00 H new ATOM 0 HG LEU B 6 1.332 7.579 -10.082 1.00 0.00 H new ATOM 0 HD11 LEU B 6 1.233 9.873 -10.992 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.324 9.310 -10.337 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.672 10.453 -9.405 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.318 9.083 -10.127 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.962 9.558 -8.450 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.396 7.873 -8.824 1.00 0.00 H new ATOM 416 N CYS B 7 -2.115 8.832 -6.567 1.00 0.00 N ATOM 417 CA CYS B 7 -3.322 8.416 -5.839 1.00 0.00 C ATOM 418 C CYS B 7 -4.573 8.402 -6.739 1.00 0.00 C ATOM 419 O CYS B 7 -4.600 9.067 -7.778 1.00 0.00 O ATOM 420 CB CYS B 7 -3.485 9.347 -4.627 1.00 0.00 C ATOM 421 SG CYS B 7 -4.550 8.717 -3.302 1.00 0.00 S ATOM 0 H CYS B 7 -2.303 9.468 -7.342 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.209 7.387 -5.499 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.498 9.551 -4.211 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.888 10.299 -4.973 1.00 0.00 H new ATOM 426 N GLY B 8 -5.610 7.646 -6.362 1.00 0.00 N ATOM 427 CA GLY B 8 -6.893 7.593 -7.078 1.00 0.00 C ATOM 428 C GLY B 8 -6.760 7.200 -8.556 1.00 0.00 C ATOM 429 O GLY B 8 -6.011 6.287 -8.910 1.00 0.00 O ATOM 0 H GLY B 8 -5.583 7.044 -5.539 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.548 6.879 -6.579 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.376 8.568 -7.013 1.00 0.00 H new ATOM 433 N SER B 9 -7.464 7.913 -9.437 1.00 0.00 N ATOM 434 CA SER B 9 -7.394 7.721 -10.894 1.00 0.00 C ATOM 435 C SER B 9 -6.015 8.050 -11.486 1.00 0.00 C ATOM 436 O SER B 9 -5.583 7.379 -12.423 1.00 0.00 O ATOM 437 CB SER B 9 -8.478 8.559 -11.583 1.00 0.00 C ATOM 438 OG SER B 9 -8.402 9.919 -11.179 1.00 0.00 O ATOM 0 H SER B 9 -8.110 8.652 -9.158 1.00 0.00 H new ATOM 0 HA SER B 9 -7.564 6.660 -11.079 1.00 0.00 H new ATOM 0 HB2 SER B 9 -8.364 8.490 -12.665 1.00 0.00 H new ATOM 0 HB3 SER B 9 -9.462 8.158 -11.340 1.00 0.00 H new ATOM 0 HG SER B 9 -9.101 10.434 -11.632 1.00 0.00 H new ATOM 444 N HIS B 10 -5.274 9.008 -10.911 1.00 0.00 N ATOM 445 CA HIS B 10 -3.923 9.375 -11.367 1.00 0.00 C ATOM 446 C HIS B 10 -2.925 8.223 -11.214 1.00 0.00 C ATOM 447 O HIS B 10 -2.067 8.035 -12.073 1.00 0.00 O ATOM 448 CB HIS B 10 -3.429 10.615 -10.602 1.00 0.00 C ATOM 449 CG HIS B 10 -4.284 11.848 -10.787 1.00 0.00 C ATOM 450 ND1 HIS B 10 -4.683 12.716 -9.764 1.00 0.00 N ATOM 451 CD2 HIS B 10 -4.791 12.306 -11.969 1.00 0.00 C ATOM 452 CE1 HIS B 10 -5.425 13.670 -10.354 1.00 0.00 C ATOM 453 NE2 HIS B 10 -5.505 13.447 -11.677 1.00 0.00 N ATOM 0 H HIS B 10 -5.596 9.554 -10.112 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.988 9.604 -12.431 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.383 10.376 -9.539 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.412 10.842 -10.922 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -4.658 11.860 -12.944 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.890 14.497 -9.838 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.009 14.024 -12.350 1.00 0.00 H new ATOM 461 N LEU B 11 -3.068 7.412 -10.161 1.00 0.00 N ATOM 462 CA LEU B 11 -2.273 6.200 -9.937 1.00 0.00 C ATOM 463 C LEU B 11 -2.536 5.130 -11.004 1.00 0.00 C ATOM 464 O LEU B 11 -1.593 4.559 -11.552 1.00 0.00 O ATOM 465 CB LEU B 11 -2.604 5.692 -8.523 1.00 0.00 C ATOM 466 CG LEU B 11 -1.893 4.410 -8.070 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.376 4.574 -8.031 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.383 4.084 -6.660 1.00 0.00 C ATOM 0 H LEU B 11 -3.754 7.583 -9.425 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.211 6.430 -10.018 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.366 6.483 -7.812 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.679 5.524 -8.464 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.121 3.616 -8.781 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.083 3.641 -7.705 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.012 4.829 -9.026 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.114 5.370 -7.334 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.896 3.175 -6.307 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.141 4.909 -5.991 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.463 3.934 -6.676 1.00 0.00 H new ATOM 480 N VAL B 12 -3.811 4.902 -11.332 1.00 0.00 N ATOM 481 CA VAL B 12 -4.232 3.949 -12.370 1.00 0.00 C ATOM 482 C VAL B 12 -3.740 4.396 -13.749 1.00 0.00 C ATOM 483 O VAL B 12 -3.203 3.582 -14.497 1.00 0.00 O ATOM 484 CB VAL B 12 -5.764 3.759 -12.352 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.239 2.781 -13.435 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.232 3.205 -10.998 1.00 0.00 C ATOM 0 H VAL B 12 -4.591 5.379 -10.880 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.777 2.983 -12.153 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.190 4.745 -12.537 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.323 2.679 -13.383 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.956 3.160 -14.417 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.775 1.808 -13.275 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.315 3.080 -11.011 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.758 2.241 -10.816 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.956 3.901 -10.205 1.00 0.00 H new ATOM 496 N GLU B 13 -3.838 5.689 -14.072 1.00 0.00 N ATOM 497 CA GLU B 13 -3.315 6.247 -15.325 1.00 0.00 C ATOM 498 C GLU B 13 -1.784 6.152 -15.409 1.00 0.00 C ATOM 499 O GLU B 13 -1.256 5.724 -16.433 1.00 0.00 O ATOM 500 CB GLU B 13 -3.760 7.708 -15.496 1.00 0.00 C ATOM 501 CG GLU B 13 -5.249 7.834 -15.844 1.00 0.00 C ATOM 502 CD GLU B 13 -5.637 9.306 -16.083 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.700 10.095 -15.110 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -5.890 9.686 -17.254 1.00 0.00 O ATOM 0 H GLU B 13 -4.284 6.382 -13.470 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.729 5.647 -16.136 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.558 8.256 -14.575 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.166 8.175 -16.282 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.469 7.247 -16.736 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.852 7.422 -15.034 1.00 0.00 H new ATOM 511 N ALA B 14 -1.055 6.486 -14.340 1.00 0.00 N ATOM 512 CA ALA B 14 0.408 6.481 -14.347 1.00 0.00 C ATOM 513 C ALA B 14 1.003 5.076 -14.572 1.00 0.00 C ATOM 514 O ALA B 14 1.976 4.933 -15.319 1.00 0.00 O ATOM 515 CB ALA B 14 0.897 7.111 -13.040 1.00 0.00 C ATOM 0 H ALA B 14 -1.463 6.767 -13.448 1.00 0.00 H new ATOM 0 HA ALA B 14 0.758 7.071 -15.194 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.987 7.117 -13.025 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.527 8.134 -12.968 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.525 6.531 -12.195 1.00 0.00 H new ATOM 521 N LEU B 15 0.397 4.028 -13.995 1.00 0.00 N ATOM 522 CA LEU B 15 0.850 2.645 -14.197 1.00 0.00 C ATOM 523 C LEU B 15 0.399 2.066 -15.552 1.00 0.00 C ATOM 524 O LEU B 15 1.124 1.276 -16.156 1.00 0.00 O ATOM 525 CB LEU B 15 0.510 1.774 -12.972 1.00 0.00 C ATOM 526 CG LEU B 15 -0.971 1.414 -12.737 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.439 0.205 -13.555 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.179 1.064 -11.263 1.00 0.00 C ATOM 0 H LEU B 15 -0.413 4.114 -13.381 1.00 0.00 H new ATOM 0 HA LEU B 15 1.938 2.645 -14.267 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.072 0.844 -13.056 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.875 2.288 -12.083 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.548 2.286 -13.046 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.489 0.006 -13.342 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.318 0.416 -14.618 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.843 -0.668 -13.288 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.225 0.809 -11.094 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.551 0.213 -10.999 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.909 1.920 -10.644 1.00 0.00 H new ATOM 540 N TYR B 16 -0.746 2.511 -16.079 1.00 0.00 N ATOM 541 CA TYR B 16 -1.187 2.206 -17.446 1.00 0.00 C ATOM 542 C TYR B 16 -0.235 2.813 -18.489 1.00 0.00 C ATOM 543 O TYR B 16 0.130 2.143 -19.456 1.00 0.00 O ATOM 544 CB TYR B 16 -2.635 2.700 -17.628 1.00 0.00 C ATOM 545 CG TYR B 16 -3.009 3.181 -19.017 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.334 2.265 -20.037 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.023 4.565 -19.282 1.00 0.00 C ATOM 548 CE1 TYR B 16 -3.685 2.737 -21.318 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.377 5.041 -20.558 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.715 4.125 -21.579 1.00 0.00 C ATOM 551 OH TYR B 16 -4.081 4.580 -22.809 1.00 0.00 O ATOM 0 H TYR B 16 -1.401 3.100 -15.564 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.163 1.128 -17.603 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.310 1.890 -17.353 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.810 3.514 -16.925 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.314 1.204 -19.838 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.761 5.264 -18.502 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.932 2.036 -22.102 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.390 6.103 -20.756 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.049 5.559 -22.818 1.00 0.00 H new ATOM 561 N LEU B 17 0.225 4.049 -18.268 1.00 0.00 N ATOM 562 CA LEU B 17 1.109 4.765 -19.191 1.00 0.00 C ATOM 563 C LEU B 17 2.507 4.137 -19.246 1.00 0.00 C ATOM 564 O LEU B 17 3.015 3.864 -20.335 1.00 0.00 O ATOM 565 CB LEU B 17 1.201 6.242 -18.770 1.00 0.00 C ATOM 566 CG LEU B 17 -0.023 7.101 -19.145 1.00 0.00 C ATOM 567 CD1 LEU B 17 0.075 8.466 -18.462 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.130 7.332 -20.654 1.00 0.00 C ATOM 0 H LEU B 17 -0.009 4.586 -17.433 1.00 0.00 H new ATOM 0 HA LEU B 17 0.684 4.694 -20.192 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.342 6.289 -17.690 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.088 6.680 -19.227 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.907 6.556 -18.813 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.792 9.070 -18.730 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.103 8.331 -17.381 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.984 8.972 -18.788 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.008 7.942 -20.867 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.764 7.846 -21.008 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.222 6.373 -21.163 1.00 0.00 H new ATOM 580 N VAL B 18 3.117 3.870 -18.085 1.00 0.00 N ATOM 581 CA VAL B 18 4.482 3.317 -18.017 1.00 0.00 C ATOM 582 C VAL B 18 4.550 1.886 -18.566 1.00 0.00 C ATOM 583 O VAL B 18 5.524 1.522 -19.227 1.00 0.00 O ATOM 584 CB VAL B 18 5.034 3.421 -16.580 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.446 2.399 -15.605 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.552 3.264 -16.553 1.00 0.00 C ATOM 0 H VAL B 18 2.687 4.028 -17.174 1.00 0.00 H new ATOM 0 HA VAL B 18 5.123 3.917 -18.663 1.00 0.00 H new ATOM 0 HB VAL B 18 4.734 4.416 -16.252 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.887 2.541 -14.619 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.366 2.535 -15.542 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.665 1.391 -15.958 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.908 3.342 -15.526 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.824 2.289 -16.958 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.010 4.048 -17.156 1.00 0.00 H new ATOM 596 N CYS B 19 3.491 1.099 -18.354 1.00 0.00 N ATOM 597 CA CYS B 19 3.450 -0.312 -18.740 1.00 0.00 C ATOM 598 C CYS B 19 2.939 -0.524 -20.178 1.00 0.00 C ATOM 599 O CYS B 19 3.463 -1.365 -20.910 1.00 0.00 O ATOM 600 CB CYS B 19 2.623 -1.074 -17.701 1.00 0.00 C ATOM 601 SG CYS B 19 2.915 -2.858 -17.692 1.00 0.00 S ATOM 0 H CYS B 19 2.634 1.426 -17.907 1.00 0.00 H new ATOM 0 HA CYS B 19 4.466 -0.708 -18.751 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.845 -0.675 -16.711 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.565 -0.890 -17.888 1.00 0.00 H new ATOM 606 N GLY B 20 1.964 0.271 -20.631 1.00 0.00 N ATOM 607 CA GLY B 20 1.414 0.187 -21.990 1.00 0.00 C ATOM 608 C GLY B 20 2.430 0.537 -23.084 1.00 0.00 C ATOM 609 O GLY B 20 2.479 -0.128 -24.121 1.00 0.00 O ATOM 0 H GLY B 20 1.530 0.997 -20.061 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.042 -0.823 -22.161 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.560 0.859 -22.070 1.00 0.00 H new