USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 258 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: B 9 SER OG : rot -95:sc= 1.07 USER MOD Set 1.2: B 10 HIS : no HE2:sc= -1.36 K(o=-0.29,f=-5.1!) USER MOD Set 2.1: A 15 GLN : amide:sc= 0.0197 X(o=-0.15,f=-0.64) USER MOD Set 2.2: A 19 TYR OH : rot 156:sc= -0.174 USER MOD Single : A 5 GLN :FLIP amide:sc= -1.05 F(o=-4.3,f=-1) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.349 USER MOD Single : A 12 SER OG : rot -150:sc= -0.128 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN :FLIP amide:sc=-0.00102 F(o=-0.93,f=-0.001) USER MOD Single : B 4 GLN : amide:sc= -1.11! C(o=-1.1!,f=-3.7!) USER MOD Single : B 5 HIS : no HE2:sc= 1.02 K(o=1,f=-3.1!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -12.292 0.805 -4.085 1.00 0.00 N ATOM 11 CA ILE A 2 -11.434 0.139 -3.045 1.00 0.00 C ATOM 12 C ILE A 2 -10.091 0.865 -2.900 1.00 0.00 C ATOM 13 O ILE A 2 -9.519 0.918 -1.829 1.00 0.00 O ATOM 14 CB ILE A 2 -11.209 -1.346 -3.461 1.00 0.00 C ATOM 15 CG1 ILE A 2 -10.275 -1.420 -4.724 1.00 0.00 C ATOM 16 CG2 ILE A 2 -12.587 -2.017 -3.711 1.00 0.00 C ATOM 17 CD1 ILE A 2 -10.319 -2.779 -5.446 1.00 0.00 C ATOM 0 HA ILE A 2 -11.937 0.180 -2.079 1.00 0.00 H new ATOM 0 HB ILE A 2 -10.707 -1.890 -2.661 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -10.563 -0.637 -5.425 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -9.249 -1.213 -4.419 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -12.438 -3.057 -4.003 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -13.182 -1.978 -2.798 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -13.110 -1.488 -4.508 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -9.650 -2.756 -6.306 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -10.002 -3.565 -4.761 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -11.336 -2.980 -5.782 1.00 0.00 H new ATOM 29 N VAL A 3 -9.645 1.403 -4.005 1.00 0.00 N ATOM 30 CA VAL A 3 -8.354 2.151 -4.056 1.00 0.00 C ATOM 31 C VAL A 3 -8.786 3.614 -3.829 1.00 0.00 C ATOM 32 O VAL A 3 -8.082 4.402 -3.226 1.00 0.00 O ATOM 33 CB VAL A 3 -7.718 1.866 -5.462 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.966 3.002 -6.489 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.212 1.603 -5.300 1.00 0.00 C ATOM 0 H VAL A 3 -10.136 1.353 -4.898 1.00 0.00 H new ATOM 0 HA VAL A 3 -7.595 1.878 -3.323 1.00 0.00 H new ATOM 0 HB VAL A 3 -8.211 0.982 -5.866 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.500 2.741 -7.439 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.038 3.133 -6.634 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.534 3.931 -6.116 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.770 1.405 -6.277 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.736 2.477 -4.857 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.061 0.740 -4.652 1.00 0.00 H new ATOM 45 N GLU A 4 -9.961 3.905 -4.338 1.00 0.00 N ATOM 46 CA GLU A 4 -10.590 5.259 -4.226 1.00 0.00 C ATOM 47 C GLU A 4 -10.799 5.443 -2.726 1.00 0.00 C ATOM 48 O GLU A 4 -10.676 6.532 -2.214 1.00 0.00 O ATOM 49 CB GLU A 4 -11.905 5.209 -5.044 1.00 0.00 C ATOM 50 CG GLU A 4 -12.837 6.422 -4.773 1.00 0.00 C ATOM 51 CD GLU A 4 -13.715 6.263 -3.506 1.00 0.00 C ATOM 52 OE1 GLU A 4 -13.725 5.200 -2.899 1.00 0.00 O ATOM 53 OE2 GLU A 4 -14.353 7.261 -3.220 1.00 0.00 O ATOM 0 H GLU A 4 -10.531 3.229 -4.847 1.00 0.00 H new ATOM 0 HA GLU A 4 -10.010 6.096 -4.616 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -11.664 5.174 -6.106 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -12.438 4.288 -4.807 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -12.229 7.321 -4.672 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -13.485 6.571 -5.637 1.00 0.00 H new ATOM 60 N GLN A 5 -11.111 4.350 -2.077 1.00 0.00 N ATOM 61 CA GLN A 5 -11.344 4.341 -0.607 1.00 0.00 C ATOM 62 C GLN A 5 -10.133 4.988 0.110 1.00 0.00 C ATOM 63 O GLN A 5 -10.311 5.843 0.948 1.00 0.00 O ATOM 64 CB GLN A 5 -11.539 2.870 -0.178 1.00 0.00 C ATOM 65 CG GLN A 5 -12.577 2.772 0.973 1.00 0.00 C ATOM 66 CD GLN A 5 -12.092 3.412 2.286 1.00 0.00 C ATOM 67 OE1 GLN A 5 -10.816 3.537 2.521 1.00 0.00 O flip ATOM 68 NE2 GLN A 5 -12.882 3.802 3.121 1.00 0.00 N flip ATOM 0 H GLN A 5 -11.216 3.438 -2.522 1.00 0.00 H new ATOM 0 HA GLN A 5 -12.229 4.917 -0.338 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -11.875 2.278 -1.030 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.587 2.450 0.146 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -13.502 3.256 0.661 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.812 1.723 1.153 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.885 3.713 2.955 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.543 4.219 3.988 1.00 0.00 H new ATOM 77 N CYS A 6 -8.938 4.577 -0.238 1.00 0.00 N ATOM 78 CA CYS A 6 -7.698 5.145 0.407 1.00 0.00 C ATOM 79 C CYS A 6 -7.382 6.607 0.043 1.00 0.00 C ATOM 80 O CYS A 6 -6.639 7.270 0.743 1.00 0.00 O ATOM 81 CB CYS A 6 -6.485 4.279 0.024 1.00 0.00 C ATOM 82 SG CYS A 6 -6.497 2.546 0.545 1.00 0.00 S ATOM 0 H CYS A 6 -8.761 3.866 -0.947 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.899 5.133 1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.384 4.303 -1.061 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -5.593 4.748 0.438 1.00 0.00 H new ATOM 87 N CYS A 7 -7.956 7.062 -1.038 1.00 0.00 N ATOM 88 CA CYS A 7 -7.734 8.467 -1.509 1.00 0.00 C ATOM 89 C CYS A 7 -8.765 9.424 -0.895 1.00 0.00 C ATOM 90 O CYS A 7 -8.434 10.495 -0.421 1.00 0.00 O ATOM 91 CB CYS A 7 -7.861 8.506 -3.034 1.00 0.00 C ATOM 92 SG CYS A 7 -7.738 10.138 -3.808 1.00 0.00 S ATOM 0 H CYS A 7 -8.581 6.512 -1.627 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.739 8.785 -1.198 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.087 7.867 -3.458 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -8.821 8.069 -3.309 1.00 0.00 H new ATOM 97 N THR A 8 -9.989 8.978 -0.936 1.00 0.00 N ATOM 98 CA THR A 8 -11.155 9.735 -0.405 1.00 0.00 C ATOM 99 C THR A 8 -11.192 9.657 1.135 1.00 0.00 C ATOM 100 O THR A 8 -11.473 10.632 1.805 1.00 0.00 O ATOM 101 CB THR A 8 -12.419 9.106 -1.068 1.00 0.00 C ATOM 102 OG1 THR A 8 -13.419 10.104 -0.909 1.00 0.00 O ATOM 103 CG2 THR A 8 -12.984 7.882 -0.292 1.00 0.00 C ATOM 0 H THR A 8 -10.238 8.074 -1.337 1.00 0.00 H new ATOM 0 HA THR A 8 -11.099 10.797 -0.644 1.00 0.00 H new ATOM 0 HB THR A 8 -12.168 8.794 -2.082 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.260 9.791 -1.304 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.862 7.496 -0.810 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.223 7.103 -0.237 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.263 8.188 0.716 1.00 0.00 H new ATOM 111 N SER A 9 -10.901 8.480 1.627 1.00 0.00 N ATOM 112 CA SER A 9 -10.877 8.174 3.087 1.00 0.00 C ATOM 113 C SER A 9 -9.411 7.839 3.434 1.00 0.00 C ATOM 114 O SER A 9 -8.511 8.197 2.704 1.00 0.00 O ATOM 115 CB SER A 9 -11.827 6.965 3.356 1.00 0.00 C ATOM 116 OG SER A 9 -11.924 6.865 4.772 1.00 0.00 O ATOM 0 H SER A 9 -10.667 7.678 1.041 1.00 0.00 H new ATOM 0 HA SER A 9 -11.221 9.006 3.702 1.00 0.00 H new ATOM 0 HB2 SER A 9 -12.806 7.128 2.906 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.427 6.048 2.924 1.00 0.00 H new ATOM 0 HG SER A 9 -12.514 6.119 5.008 1.00 0.00 H new ATOM 122 N ILE A 10 -9.210 7.156 4.529 1.00 0.00 N ATOM 123 CA ILE A 10 -7.832 6.783 4.974 1.00 0.00 C ATOM 124 C ILE A 10 -7.557 5.338 4.510 1.00 0.00 C ATOM 125 O ILE A 10 -6.631 5.123 3.754 1.00 0.00 O ATOM 126 CB ILE A 10 -7.796 6.931 6.532 1.00 0.00 C ATOM 127 CG1 ILE A 10 -8.580 8.222 6.993 1.00 0.00 C ATOM 128 CG2 ILE A 10 -6.331 7.004 7.032 1.00 0.00 C ATOM 129 CD1 ILE A 10 -8.033 9.521 6.373 1.00 0.00 C ATOM 0 H ILE A 10 -9.956 6.834 5.146 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.058 7.420 4.547 1.00 0.00 H new ATOM 0 HB ILE A 10 -8.280 6.056 6.965 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -9.631 8.115 6.726 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -8.533 8.298 8.079 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -6.322 7.107 8.117 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.804 6.093 6.749 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.835 7.864 6.582 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -8.617 10.369 6.731 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.990 9.651 6.661 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.105 9.464 5.287 1.00 0.00 H new ATOM 141 N CYS A 11 -8.361 4.415 4.982 1.00 0.00 N ATOM 142 CA CYS A 11 -8.272 2.945 4.652 1.00 0.00 C ATOM 143 C CYS A 11 -7.214 2.186 5.458 1.00 0.00 C ATOM 144 O CYS A 11 -6.550 2.740 6.314 1.00 0.00 O ATOM 145 CB CYS A 11 -7.959 2.715 3.140 1.00 0.00 C ATOM 146 SG CYS A 11 -6.249 2.671 2.546 1.00 0.00 S ATOM 0 H CYS A 11 -9.124 4.632 5.623 1.00 0.00 H new ATOM 0 HA CYS A 11 -9.255 2.554 4.916 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.421 1.769 2.857 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -8.472 3.499 2.583 1.00 0.00 H new ATOM 151 N SER A 12 -7.111 0.920 5.131 1.00 0.00 N ATOM 152 CA SER A 12 -6.153 -0.021 5.781 1.00 0.00 C ATOM 153 C SER A 12 -5.226 -0.634 4.723 1.00 0.00 C ATOM 154 O SER A 12 -5.268 -0.283 3.559 1.00 0.00 O ATOM 155 CB SER A 12 -6.948 -1.133 6.468 1.00 0.00 C ATOM 156 OG SER A 12 -7.564 -1.816 5.381 1.00 0.00 O ATOM 0 H SER A 12 -7.681 0.485 4.405 1.00 0.00 H new ATOM 0 HA SER A 12 -5.549 0.516 6.513 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.300 -1.794 7.043 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.687 -0.730 7.160 1.00 0.00 H new ATOM 0 HG SER A 12 -8.416 -2.201 5.677 1.00 0.00 H new ATOM 162 N LEU A 13 -4.422 -1.547 5.203 1.00 0.00 N ATOM 163 CA LEU A 13 -3.453 -2.270 4.330 1.00 0.00 C ATOM 164 C LEU A 13 -3.980 -3.714 4.151 1.00 0.00 C ATOM 165 O LEU A 13 -3.230 -4.646 3.932 1.00 0.00 O ATOM 166 CB LEU A 13 -2.045 -2.222 5.018 1.00 0.00 C ATOM 167 CG LEU A 13 -1.852 -3.135 6.275 1.00 0.00 C ATOM 168 CD1 LEU A 13 -0.427 -2.890 6.825 1.00 0.00 C ATOM 169 CD2 LEU A 13 -2.880 -2.852 7.396 1.00 0.00 C ATOM 0 H LEU A 13 -4.397 -1.826 6.184 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.353 -1.817 3.344 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.294 -2.497 4.278 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.843 -1.192 5.310 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.001 -4.169 5.965 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.264 -3.514 7.703 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.307 -3.142 6.059 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.319 -1.841 7.100 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.692 -3.518 8.239 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.786 -1.817 7.723 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.888 -3.022 7.017 1.00 0.00 H new ATOM 181 N TYR A 14 -5.287 -3.814 4.256 1.00 0.00 N ATOM 182 CA TYR A 14 -6.057 -5.088 4.117 1.00 0.00 C ATOM 183 C TYR A 14 -6.747 -4.978 2.752 1.00 0.00 C ATOM 184 O TYR A 14 -6.848 -5.948 2.028 1.00 0.00 O ATOM 185 CB TYR A 14 -7.065 -5.162 5.284 1.00 0.00 C ATOM 186 CG TYR A 14 -8.022 -6.357 5.132 1.00 0.00 C ATOM 187 CD1 TYR A 14 -9.089 -6.296 4.252 1.00 0.00 C ATOM 188 CD2 TYR A 14 -7.835 -7.509 5.874 1.00 0.00 C ATOM 189 CE1 TYR A 14 -9.951 -7.364 4.118 1.00 0.00 C ATOM 190 CE2 TYR A 14 -8.700 -8.576 5.738 1.00 0.00 C ATOM 191 CZ TYR A 14 -9.763 -8.510 4.859 1.00 0.00 C ATOM 192 OH TYR A 14 -10.629 -9.575 4.725 1.00 0.00 O ATOM 0 H TYR A 14 -5.883 -3.008 4.445 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.450 -5.992 4.160 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.525 -5.246 6.227 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -7.641 -4.237 5.327 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -9.248 -5.404 3.665 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -7.007 -7.574 6.564 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -10.779 -7.302 3.427 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.544 -9.470 6.324 1.00 0.00 H new ATOM 0 HH TYR A 14 -10.349 -10.301 5.320 1.00 0.00 H new ATOM 202 N GLN A 15 -7.221 -3.793 2.441 1.00 0.00 N ATOM 203 CA GLN A 15 -7.900 -3.580 1.119 1.00 0.00 C ATOM 204 C GLN A 15 -6.833 -3.918 0.066 1.00 0.00 C ATOM 205 O GLN A 15 -6.950 -4.930 -0.600 1.00 0.00 O ATOM 206 CB GLN A 15 -8.350 -2.099 1.036 1.00 0.00 C ATOM 207 CG GLN A 15 -9.480 -1.823 2.047 1.00 0.00 C ATOM 208 CD GLN A 15 -10.732 -2.608 1.636 1.00 0.00 C ATOM 209 OE1 GLN A 15 -11.307 -2.385 0.588 1.00 0.00 O ATOM 210 NE2 GLN A 15 -11.183 -3.537 2.432 1.00 0.00 N ATOM 0 H GLN A 15 -7.168 -2.969 3.040 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.788 -4.195 0.972 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -7.503 -1.443 1.239 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -8.693 -1.873 0.027 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.166 -2.115 3.049 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -9.701 -0.756 2.081 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -10.706 -3.730 3.313 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -12.013 -4.071 2.174 1.00 0.00 H new ATOM 219 N LEU A 16 -5.840 -3.064 -0.045 1.00 0.00 N ATOM 220 CA LEU A 16 -4.724 -3.291 -1.025 1.00 0.00 C ATOM 221 C LEU A 16 -3.741 -4.438 -0.624 1.00 0.00 C ATOM 222 O LEU A 16 -2.538 -4.358 -0.787 1.00 0.00 O ATOM 223 CB LEU A 16 -3.901 -1.976 -1.210 1.00 0.00 C ATOM 224 CG LEU A 16 -4.426 -1.051 -2.343 1.00 0.00 C ATOM 225 CD1 LEU A 16 -4.298 -1.505 -3.784 1.00 0.00 C ATOM 226 CD2 LEU A 16 -5.792 -0.500 -1.959 1.00 0.00 C ATOM 0 H LEU A 16 -5.754 -2.211 0.507 1.00 0.00 H new ATOM 0 HA LEU A 16 -5.209 -3.595 -1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.907 -1.422 -0.271 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.864 -2.236 -1.420 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.701 -0.238 -2.390 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -4.713 -0.743 -4.444 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -3.246 -1.660 -4.025 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.843 -2.439 -3.921 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -6.159 0.149 -2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -6.489 -1.325 -1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -5.707 0.072 -1.035 1.00 0.00 H new ATOM 238 N GLU A 17 -4.315 -5.489 -0.107 1.00 0.00 N ATOM 239 CA GLU A 17 -3.592 -6.714 0.344 1.00 0.00 C ATOM 240 C GLU A 17 -3.958 -7.739 -0.724 1.00 0.00 C ATOM 241 O GLU A 17 -3.131 -8.460 -1.247 1.00 0.00 O ATOM 242 CB GLU A 17 -4.133 -7.120 1.716 1.00 0.00 C ATOM 243 CG GLU A 17 -3.560 -8.441 2.243 1.00 0.00 C ATOM 244 CD GLU A 17 -4.172 -8.702 3.635 1.00 0.00 C ATOM 245 OE1 GLU A 17 -3.825 -7.954 4.536 1.00 0.00 O ATOM 246 OE2 GLU A 17 -4.959 -9.631 3.718 1.00 0.00 O ATOM 0 H GLU A 17 -5.324 -5.549 0.029 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.513 -6.597 0.450 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.912 -6.328 2.432 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.218 -7.203 1.658 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.798 -9.258 1.562 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.473 -8.386 2.308 1.00 0.00 H new ATOM 253 N ASN A 18 -5.234 -7.725 -1.012 1.00 0.00 N ATOM 254 CA ASN A 18 -5.825 -8.643 -2.029 1.00 0.00 C ATOM 255 C ASN A 18 -5.656 -7.996 -3.417 1.00 0.00 C ATOM 256 O ASN A 18 -5.910 -8.623 -4.426 1.00 0.00 O ATOM 257 CB ASN A 18 -7.321 -8.831 -1.718 1.00 0.00 C ATOM 258 CG ASN A 18 -7.940 -10.010 -2.497 1.00 0.00 C ATOM 259 OD1 ASN A 18 -7.197 -10.848 -3.172 1.00 0.00 O flip ATOM 260 ND2 ASN A 18 -9.143 -10.182 -2.490 1.00 0.00 N flip ATOM 0 H ASN A 18 -5.908 -7.098 -0.572 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.330 -9.614 -2.011 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.449 -8.999 -0.649 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.858 -7.915 -1.963 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.746 -9.544 -1.972 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.549 -10.965 -3.002 1.00 0.00 H new ATOM 267 N TYR A 19 -5.221 -6.757 -3.417 1.00 0.00 N ATOM 268 CA TYR A 19 -5.012 -5.994 -4.691 1.00 0.00 C ATOM 269 C TYR A 19 -3.529 -6.134 -5.097 1.00 0.00 C ATOM 270 O TYR A 19 -3.054 -5.438 -5.974 1.00 0.00 O ATOM 271 CB TYR A 19 -5.433 -4.517 -4.392 1.00 0.00 C ATOM 272 CG TYR A 19 -6.851 -4.466 -3.768 1.00 0.00 C ATOM 273 CD1 TYR A 19 -7.785 -5.496 -3.777 1.00 0.00 C ATOM 274 CD2 TYR A 19 -7.178 -3.325 -3.098 1.00 0.00 C ATOM 275 CE1 TYR A 19 -8.989 -5.347 -3.112 1.00 0.00 C ATOM 276 CE2 TYR A 19 -8.347 -3.167 -2.440 1.00 0.00 C ATOM 277 CZ TYR A 19 -9.281 -4.179 -2.433 1.00 0.00 C ATOM 278 OH TYR A 19 -10.473 -4.028 -1.755 1.00 0.00 O ATOM 0 H TYR A 19 -4.998 -6.233 -2.571 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.605 -6.364 -5.527 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.715 -4.060 -3.712 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.415 -3.935 -5.313 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.570 -6.414 -4.304 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.470 -2.510 -3.093 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -9.709 -6.152 -3.124 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -8.550 -2.244 -1.918 1.00 0.00 H new ATOM 0 HH TYR A 19 -10.367 -3.352 -1.054 1.00 0.00 H new ATOM 288 N CYS A 20 -2.853 -7.044 -4.428 1.00 0.00 N ATOM 289 CA CYS A 20 -1.409 -7.324 -4.694 1.00 0.00 C ATOM 290 C CYS A 20 -1.163 -8.830 -4.750 1.00 0.00 C ATOM 291 O CYS A 20 -0.633 -9.347 -5.713 1.00 0.00 O ATOM 292 CB CYS A 20 -0.503 -6.729 -3.590 1.00 0.00 C ATOM 293 SG CYS A 20 1.242 -7.145 -3.843 1.00 0.00 S ATOM 0 H CYS A 20 -3.259 -7.618 -3.689 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.164 -6.861 -5.650 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.618 -5.645 -3.572 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.826 -7.100 -2.617 1.00 0.00 H new ATOM 365 N GLN B 4 -4.571 10.765 7.352 1.00 0.00 N ATOM 366 CA GLN B 4 -4.384 11.537 6.093 1.00 0.00 C ATOM 367 C GLN B 4 -4.847 10.657 4.921 1.00 0.00 C ATOM 368 O GLN B 4 -5.294 9.542 5.097 1.00 0.00 O ATOM 369 CB GLN B 4 -2.870 11.899 6.029 1.00 0.00 C ATOM 370 CG GLN B 4 -2.583 13.340 5.509 1.00 0.00 C ATOM 371 CD GLN B 4 -2.674 13.456 3.982 1.00 0.00 C ATOM 372 OE1 GLN B 4 -3.674 13.865 3.425 1.00 0.00 O ATOM 373 NE2 GLN B 4 -1.640 13.100 3.269 1.00 0.00 N ATOM 0 HA GLN B 4 -4.967 12.457 6.048 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -2.439 11.791 7.024 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -2.363 11.183 5.382 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -3.292 14.032 5.963 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -1.588 13.645 5.832 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -0.797 12.756 3.729 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -1.675 13.166 2.252 1.00 0.00 H new ATOM 382 N HIS B 5 -4.714 11.202 3.751 1.00 0.00 N ATOM 383 CA HIS B 5 -5.112 10.516 2.501 1.00 0.00 C ATOM 384 C HIS B 5 -3.867 10.050 1.765 1.00 0.00 C ATOM 385 O HIS B 5 -2.842 10.703 1.726 1.00 0.00 O ATOM 386 CB HIS B 5 -5.933 11.516 1.677 1.00 0.00 C ATOM 387 CG HIS B 5 -7.191 11.832 2.495 1.00 0.00 C ATOM 388 ND1 HIS B 5 -8.081 10.950 2.790 1.00 0.00 N ATOM 389 CD2 HIS B 5 -7.662 12.993 3.084 1.00 0.00 C ATOM 390 CE1 HIS B 5 -9.025 11.481 3.493 1.00 0.00 C ATOM 391 NE2 HIS B 5 -8.806 12.756 3.701 1.00 0.00 N ATOM 0 H HIS B 5 -4.329 12.135 3.606 1.00 0.00 H new ATOM 0 HA HIS B 5 -5.717 9.631 2.695 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -5.359 12.422 1.484 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -6.198 11.094 0.708 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -8.046 9.970 2.508 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -7.167 13.952 3.045 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -9.885 10.943 3.862 1.00 0.00 H new ATOM 399 N LEU B 6 -4.060 8.894 1.201 1.00 0.00 N ATOM 400 CA LEU B 6 -3.026 8.172 0.412 1.00 0.00 C ATOM 401 C LEU B 6 -3.601 8.084 -1.012 1.00 0.00 C ATOM 402 O LEU B 6 -4.324 7.154 -1.313 1.00 0.00 O ATOM 403 CB LEU B 6 -2.824 6.763 1.044 1.00 0.00 C ATOM 404 CG LEU B 6 -2.418 6.773 2.564 1.00 0.00 C ATOM 405 CD1 LEU B 6 -1.260 7.753 2.862 1.00 0.00 C ATOM 406 CD2 LEU B 6 -3.621 7.032 3.506 1.00 0.00 C ATOM 0 H LEU B 6 -4.946 8.392 1.260 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.054 8.665 0.401 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.748 6.195 0.933 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.055 6.235 0.481 1.00 0.00 H new ATOM 0 HG LEU B 6 -2.057 5.766 2.774 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -1.020 7.720 3.925 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -0.382 7.466 2.283 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -1.560 8.765 2.589 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -3.280 7.028 4.541 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -4.063 8.001 3.274 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -4.367 6.250 3.367 1.00 0.00 H new ATOM 418 N CYS B 7 -3.272 9.049 -1.842 1.00 0.00 N ATOM 419 CA CYS B 7 -3.799 9.051 -3.248 1.00 0.00 C ATOM 420 C CYS B 7 -2.795 9.119 -4.422 1.00 0.00 C ATOM 421 O CYS B 7 -2.966 8.400 -5.387 1.00 0.00 O ATOM 422 CB CYS B 7 -4.770 10.226 -3.378 1.00 0.00 C ATOM 423 SG CYS B 7 -5.951 10.138 -4.746 1.00 0.00 S ATOM 0 H CYS B 7 -2.663 9.833 -1.608 1.00 0.00 H new ATOM 0 HA CYS B 7 -4.245 8.063 -3.360 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -5.330 10.312 -2.447 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -4.188 11.141 -3.486 1.00 0.00 H new ATOM 428 N GLY B 8 -1.789 9.956 -4.337 1.00 0.00 N ATOM 429 CA GLY B 8 -0.790 10.073 -5.460 1.00 0.00 C ATOM 430 C GLY B 8 0.607 9.527 -5.172 1.00 0.00 C ATOM 431 O GLY B 8 1.494 10.301 -4.873 1.00 0.00 O ATOM 0 H GLY B 8 -1.612 10.566 -3.539 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -1.189 9.553 -6.331 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -0.699 11.125 -5.731 1.00 0.00 H new ATOM 435 N SER B 9 0.708 8.220 -5.281 1.00 0.00 N ATOM 436 CA SER B 9 1.949 7.385 -5.064 1.00 0.00 C ATOM 437 C SER B 9 1.749 6.569 -3.790 1.00 0.00 C ATOM 438 O SER B 9 2.256 5.474 -3.645 1.00 0.00 O ATOM 439 CB SER B 9 3.267 8.224 -4.874 1.00 0.00 C ATOM 440 OG SER B 9 3.154 8.903 -3.631 1.00 0.00 O ATOM 0 H SER B 9 -0.096 7.647 -5.536 1.00 0.00 H new ATOM 0 HA SER B 9 2.076 6.777 -5.960 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.142 7.574 -4.880 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.393 8.934 -5.691 1.00 0.00 H new ATOM 0 HG SER B 9 2.802 9.805 -3.782 1.00 0.00 H new ATOM 446 N HIS B 10 0.992 7.157 -2.900 1.00 0.00 N ATOM 447 CA HIS B 10 0.685 6.512 -1.592 1.00 0.00 C ATOM 448 C HIS B 10 -0.295 5.333 -1.755 1.00 0.00 C ATOM 449 O HIS B 10 -0.767 4.778 -0.783 1.00 0.00 O ATOM 450 CB HIS B 10 0.102 7.587 -0.677 1.00 0.00 C ATOM 451 CG HIS B 10 1.147 8.679 -0.431 1.00 0.00 C ATOM 452 ND1 HIS B 10 1.734 9.374 -1.348 1.00 0.00 N ATOM 453 CD2 HIS B 10 1.684 9.160 0.752 1.00 0.00 C ATOM 454 CE1 HIS B 10 2.559 10.210 -0.805 1.00 0.00 C ATOM 455 NE2 HIS B 10 2.561 10.112 0.501 1.00 0.00 N ATOM 0 H HIS B 10 0.566 8.075 -3.029 1.00 0.00 H new ATOM 0 HA HIS B 10 1.595 6.095 -1.161 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -0.790 8.019 -1.131 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -0.205 7.144 0.270 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.571 9.278 -2.350 1.00 0.00 H new ATOM 0 HD2 HIS B 10 1.422 8.806 1.738 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.171 10.904 -1.361 1.00 0.00 H new ATOM 463 N LEU B 11 -0.560 4.983 -2.989 1.00 0.00 N ATOM 464 CA LEU B 11 -1.483 3.853 -3.317 1.00 0.00 C ATOM 465 C LEU B 11 -0.469 2.730 -3.525 1.00 0.00 C ATOM 466 O LEU B 11 -0.543 1.686 -2.910 1.00 0.00 O ATOM 467 CB LEU B 11 -2.241 4.101 -4.638 1.00 0.00 C ATOM 468 CG LEU B 11 -3.162 5.340 -4.569 1.00 0.00 C ATOM 469 CD1 LEU B 11 -3.754 5.578 -5.976 1.00 0.00 C ATOM 470 CD2 LEU B 11 -4.330 5.098 -3.590 1.00 0.00 C ATOM 0 H LEU B 11 -0.163 5.448 -3.806 1.00 0.00 H new ATOM 0 HA LEU B 11 -2.252 3.677 -2.565 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.522 4.232 -5.447 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.838 3.222 -4.881 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.582 6.197 -4.227 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -4.409 6.449 -5.953 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.946 5.751 -6.686 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -4.326 4.702 -6.283 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.966 5.983 -3.557 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.916 4.243 -3.927 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.935 4.898 -2.594 1.00 0.00 H new ATOM 482 N VAL B 12 0.461 3.013 -4.405 1.00 0.00 N ATOM 483 CA VAL B 12 1.548 2.051 -4.746 1.00 0.00 C ATOM 484 C VAL B 12 2.222 1.683 -3.431 1.00 0.00 C ATOM 485 O VAL B 12 2.245 0.537 -3.058 1.00 0.00 O ATOM 486 CB VAL B 12 2.585 2.724 -5.694 1.00 0.00 C ATOM 487 CG1 VAL B 12 3.673 1.722 -6.101 1.00 0.00 C ATOM 488 CG2 VAL B 12 1.925 3.257 -6.959 1.00 0.00 C ATOM 0 H VAL B 12 0.510 3.896 -4.913 1.00 0.00 H new ATOM 0 HA VAL B 12 1.149 1.173 -5.254 1.00 0.00 H new ATOM 0 HB VAL B 12 3.026 3.555 -5.143 1.00 0.00 H new ATOM 0 HG11 VAL B 12 4.388 2.210 -6.763 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.189 1.364 -5.210 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.216 0.879 -6.619 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.679 3.719 -7.596 1.00 0.00 H new ATOM 0 HG22 VAL B 12 1.451 2.435 -7.496 1.00 0.00 H new ATOM 0 HG23 VAL B 12 1.172 3.998 -6.692 1.00 0.00 H new ATOM 498 N GLU B 13 2.749 2.661 -2.746 1.00 0.00 N ATOM 499 CA GLU B 13 3.425 2.360 -1.453 1.00 0.00 C ATOM 500 C GLU B 13 2.526 1.529 -0.530 1.00 0.00 C ATOM 501 O GLU B 13 2.953 0.493 -0.073 1.00 0.00 O ATOM 502 CB GLU B 13 3.795 3.667 -0.752 1.00 0.00 C ATOM 503 CG GLU B 13 4.714 4.526 -1.661 1.00 0.00 C ATOM 504 CD GLU B 13 4.845 5.948 -1.078 1.00 0.00 C ATOM 505 OE1 GLU B 13 5.436 6.050 -0.015 1.00 0.00 O ATOM 506 OE2 GLU B 13 4.345 6.855 -1.728 1.00 0.00 O ATOM 0 H GLU B 13 2.741 3.643 -3.021 1.00 0.00 H new ATOM 0 HA GLU B 13 4.323 1.781 -1.670 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.891 4.225 -0.507 1.00 0.00 H new ATOM 0 HB3 GLU B 13 4.302 3.452 0.189 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.698 4.063 -1.740 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.302 4.573 -2.669 1.00 0.00 H new ATOM 513 N ALA B 14 1.325 2.002 -0.288 1.00 0.00 N ATOM 514 CA ALA B 14 0.353 1.276 0.601 1.00 0.00 C ATOM 515 C ALA B 14 0.190 -0.218 0.280 1.00 0.00 C ATOM 516 O ALA B 14 0.313 -1.052 1.155 1.00 0.00 O ATOM 517 CB ALA B 14 -1.018 1.967 0.501 1.00 0.00 C ATOM 0 H ALA B 14 0.969 2.876 -0.675 1.00 0.00 H new ATOM 0 HA ALA B 14 0.762 1.323 1.610 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -1.733 1.451 1.141 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.927 3.005 0.822 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.367 1.936 -0.531 1.00 0.00 H new ATOM 523 N LEU B 15 -0.081 -0.514 -0.965 1.00 0.00 N ATOM 524 CA LEU B 15 -0.260 -1.938 -1.390 1.00 0.00 C ATOM 525 C LEU B 15 1.083 -2.637 -1.334 1.00 0.00 C ATOM 526 O LEU B 15 1.158 -3.812 -1.037 1.00 0.00 O ATOM 527 CB LEU B 15 -0.891 -1.909 -2.826 1.00 0.00 C ATOM 528 CG LEU B 15 0.083 -1.653 -3.998 1.00 0.00 C ATOM 529 CD1 LEU B 15 0.689 -2.990 -4.477 1.00 0.00 C ATOM 530 CD2 LEU B 15 -0.685 -1.001 -5.169 1.00 0.00 C ATOM 0 H LEU B 15 -0.187 0.173 -1.711 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.926 -2.499 -0.734 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.391 -2.862 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.660 -1.137 -2.846 1.00 0.00 H new ATOM 0 HG LEU B 15 0.881 -0.991 -3.662 1.00 0.00 H new ATOM 0 HD11 LEU B 15 1.375 -2.803 -5.303 1.00 0.00 H new ATOM 0 HD12 LEU B 15 1.230 -3.459 -3.655 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.110 -3.653 -4.811 1.00 0.00 H new ATOM 0 HD21 LEU B 15 0.000 -0.819 -5.997 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.482 -1.668 -5.497 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.115 -0.055 -4.840 1.00 0.00 H new ATOM 542 N TYR B 16 2.120 -1.900 -1.614 1.00 0.00 N ATOM 543 CA TYR B 16 3.468 -2.506 -1.578 1.00 0.00 C ATOM 544 C TYR B 16 3.972 -2.462 -0.122 1.00 0.00 C ATOM 545 O TYR B 16 5.031 -2.964 0.196 1.00 0.00 O ATOM 546 CB TYR B 16 4.299 -1.693 -2.648 1.00 0.00 C ATOM 547 CG TYR B 16 5.272 -0.553 -2.287 1.00 0.00 C ATOM 548 CD1 TYR B 16 5.813 -0.242 -1.051 1.00 0.00 C ATOM 549 CD2 TYR B 16 5.639 0.231 -3.364 1.00 0.00 C ATOM 550 CE1 TYR B 16 6.684 0.809 -0.917 1.00 0.00 C ATOM 551 CE2 TYR B 16 6.506 1.287 -3.235 1.00 0.00 C ATOM 552 CZ TYR B 16 7.041 1.587 -2.001 1.00 0.00 C ATOM 553 OH TYR B 16 7.915 2.643 -1.852 1.00 0.00 O ATOM 0 H TYR B 16 2.088 -0.912 -1.864 1.00 0.00 H new ATOM 0 HA TYR B 16 3.533 -3.560 -1.847 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.881 -2.427 -3.206 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.573 -1.268 -3.341 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.547 -0.831 -0.186 1.00 0.00 H new ATOM 0 HD2 TYR B 16 5.231 0.006 -4.338 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.099 1.033 0.055 1.00 0.00 H new ATOM 0 HE2 TYR B 16 6.768 1.881 -4.098 1.00 0.00 H new ATOM 0 HH TYR B 16 8.053 3.078 -2.719 1.00 0.00 H new ATOM 563 N LEU B 17 3.180 -1.861 0.740 1.00 0.00 N ATOM 564 CA LEU B 17 3.537 -1.760 2.189 1.00 0.00 C ATOM 565 C LEU B 17 3.158 -3.180 2.679 1.00 0.00 C ATOM 566 O LEU B 17 3.658 -3.660 3.678 1.00 0.00 O ATOM 567 CB LEU B 17 2.667 -0.656 2.860 1.00 0.00 C ATOM 568 CG LEU B 17 3.404 0.049 4.039 1.00 0.00 C ATOM 569 CD1 LEU B 17 2.559 1.260 4.501 1.00 0.00 C ATOM 570 CD2 LEU B 17 3.595 -0.904 5.234 1.00 0.00 C ATOM 0 H LEU B 17 2.289 -1.431 0.493 1.00 0.00 H new ATOM 0 HA LEU B 17 4.569 -1.487 2.409 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.389 0.087 2.113 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.742 -1.100 3.227 1.00 0.00 H new ATOM 0 HG LEU B 17 4.387 0.366 3.690 1.00 0.00 H new ATOM 0 HD11 LEU B 17 3.064 1.762 5.326 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.438 1.957 3.672 1.00 0.00 H new ATOM 0 HD13 LEU B 17 1.579 0.915 4.831 1.00 0.00 H new ATOM 0 HD21 LEU B 17 4.112 -0.380 6.038 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.621 -1.243 5.589 1.00 0.00 H new ATOM 0 HD23 LEU B 17 4.187 -1.765 4.922 1.00 0.00 H new ATOM 582 N VAL B 18 2.273 -3.804 1.928 1.00 0.00 N ATOM 583 CA VAL B 18 1.799 -5.178 2.235 1.00 0.00 C ATOM 584 C VAL B 18 2.802 -6.084 1.500 1.00 0.00 C ATOM 585 O VAL B 18 3.230 -7.090 2.032 1.00 0.00 O ATOM 586 CB VAL B 18 0.360 -5.375 1.684 1.00 0.00 C ATOM 587 CG1 VAL B 18 -0.187 -6.708 2.226 1.00 0.00 C ATOM 588 CG2 VAL B 18 -0.551 -4.235 2.165 1.00 0.00 C ATOM 0 H VAL B 18 1.854 -3.396 1.092 1.00 0.00 H new ATOM 0 HA VAL B 18 1.753 -5.393 3.303 1.00 0.00 H new ATOM 0 HB VAL B 18 0.383 -5.378 0.594 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.198 -6.866 1.851 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.454 -7.525 1.896 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.205 -6.678 3.315 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -1.557 -4.383 1.773 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -0.583 -4.230 3.255 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.160 -3.282 1.809 1.00 0.00 H new ATOM 598 N CYS B 19 3.133 -5.684 0.295 1.00 0.00 N ATOM 599 CA CYS B 19 4.111 -6.459 -0.550 1.00 0.00 C ATOM 600 C CYS B 19 5.477 -5.729 -0.742 1.00 0.00 C ATOM 601 O CYS B 19 6.449 -6.042 -0.082 1.00 0.00 O ATOM 602 CB CYS B 19 3.471 -6.717 -1.929 1.00 0.00 C ATOM 603 SG CYS B 19 2.031 -7.800 -2.101 1.00 0.00 S ATOM 0 H CYS B 19 2.764 -4.843 -0.149 1.00 0.00 H new ATOM 0 HA CYS B 19 4.327 -7.391 -0.028 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.191 -5.746 -2.337 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.252 -7.120 -2.573 1.00 0.00 H new