USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=8 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: A 15 GLN : amide:sc= 0.142 K(o=0.22,f=-1) USER MOD Set 1.2: A 19 TYR OH : rot 165:sc= 0.0828 USER MOD Single : A 5 GLN : amide:sc= -0.5 X(o=-0.5,f=-0.5) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.204 USER MOD Single : A 12 SER OG : rot -160:sc= -0.242 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 1.58 K(o=1.6,f=-0.047) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -0.122 K(o=-0.12,f=-2.5) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.744 K(o=-0.74,f=-2.9!) USER MOD Single : B 16 TYR OH : rot 180:sc= -0.0614 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 4.671 5.272 9.805 1.00 0.00 N ATOM 11 CA ILE A 2 3.699 5.706 8.745 1.00 0.00 C ATOM 12 C ILE A 2 3.032 4.445 8.182 1.00 0.00 C ATOM 13 O ILE A 2 1.851 4.407 7.899 1.00 0.00 O ATOM 14 CB ILE A 2 4.463 6.526 7.593 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.692 5.673 6.293 1.00 0.00 C ATOM 16 CG2 ILE A 2 5.822 7.064 8.136 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.441 6.445 5.179 1.00 0.00 C ATOM 0 HA ILE A 2 2.941 6.369 9.162 1.00 0.00 H new ATOM 0 HB ILE A 2 3.823 7.362 7.312 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.259 4.778 6.549 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.727 5.341 5.910 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.334 7.619 7.350 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.639 7.723 8.985 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.444 6.227 8.454 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.566 5.799 4.310 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.865 7.326 4.896 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.420 6.754 5.546 1.00 0.00 H new ATOM 29 N VAL A 3 3.873 3.454 8.056 1.00 0.00 N ATOM 30 CA VAL A 3 3.499 2.109 7.529 1.00 0.00 C ATOM 31 C VAL A 3 3.412 1.166 8.733 1.00 0.00 C ATOM 32 O VAL A 3 2.677 0.199 8.739 1.00 0.00 O ATOM 33 CB VAL A 3 4.599 1.731 6.532 1.00 0.00 C ATOM 34 CG1 VAL A 3 5.896 1.235 7.192 1.00 0.00 C ATOM 35 CG2 VAL A 3 4.076 0.716 5.513 1.00 0.00 C ATOM 0 H VAL A 3 4.858 3.529 8.312 1.00 0.00 H new ATOM 0 HA VAL A 3 2.539 2.068 7.015 1.00 0.00 H new ATOM 0 HB VAL A 3 4.868 2.652 6.016 1.00 0.00 H new ATOM 0 HG11 VAL A 3 6.625 0.987 6.421 1.00 0.00 H new ATOM 0 HG12 VAL A 3 6.299 2.017 7.835 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.684 0.348 7.789 1.00 0.00 H new ATOM 0 HG21 VAL A 3 4.872 0.460 4.813 1.00 0.00 H new ATOM 0 HG22 VAL A 3 3.746 -0.184 6.032 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.238 1.148 4.967 1.00 0.00 H new ATOM 45 N GLU A 4 4.193 1.518 9.720 1.00 0.00 N ATOM 46 CA GLU A 4 4.248 0.726 11.005 1.00 0.00 C ATOM 47 C GLU A 4 3.356 1.450 12.013 1.00 0.00 C ATOM 48 O GLU A 4 3.588 1.496 13.205 1.00 0.00 O ATOM 49 CB GLU A 4 5.715 0.663 11.503 1.00 0.00 C ATOM 50 CG GLU A 4 6.565 -0.141 10.493 1.00 0.00 C ATOM 51 CD GLU A 4 5.913 -1.517 10.221 1.00 0.00 C ATOM 52 OE1 GLU A 4 5.922 -2.312 11.146 1.00 0.00 O ATOM 53 OE2 GLU A 4 5.434 -1.700 9.112 1.00 0.00 O ATOM 0 H GLU A 4 4.808 2.332 9.699 1.00 0.00 H new ATOM 0 HA GLU A 4 3.899 -0.297 10.866 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.117 1.670 11.613 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.757 0.194 12.486 1.00 0.00 H new ATOM 0 HG2 GLU A 4 6.658 0.416 9.561 1.00 0.00 H new ATOM 0 HG3 GLU A 4 7.573 -0.279 10.884 1.00 0.00 H new ATOM 60 N GLN A 5 2.329 1.984 11.410 1.00 0.00 N ATOM 61 CA GLN A 5 1.262 2.755 12.083 1.00 0.00 C ATOM 62 C GLN A 5 0.042 1.839 12.038 1.00 0.00 C ATOM 63 O GLN A 5 -0.701 1.715 12.984 1.00 0.00 O ATOM 64 CB GLN A 5 1.026 4.035 11.284 1.00 0.00 C ATOM 65 CG GLN A 5 0.140 5.044 12.056 1.00 0.00 C ATOM 66 CD GLN A 5 0.751 5.335 13.437 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.909 5.682 13.559 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.006 5.206 14.500 1.00 0.00 N ATOM 0 H GLN A 5 2.186 1.905 10.403 1.00 0.00 H new ATOM 0 HA GLN A 5 1.498 3.043 13.107 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.984 4.499 11.050 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.551 3.788 10.334 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.049 5.970 11.487 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.866 4.642 12.172 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -0.967 4.915 14.408 1.00 0.00 H new ATOM 0 HE22 GLN A 5 0.397 5.396 15.423 1.00 0.00 H new ATOM 77 N CYS A 6 -0.101 1.225 10.897 1.00 0.00 N ATOM 78 CA CYS A 6 -1.228 0.283 10.628 1.00 0.00 C ATOM 79 C CYS A 6 -1.084 -1.116 11.247 1.00 0.00 C ATOM 80 O CYS A 6 -2.037 -1.872 11.261 1.00 0.00 O ATOM 81 CB CYS A 6 -1.357 0.186 9.116 1.00 0.00 C ATOM 82 SG CYS A 6 -1.123 1.751 8.242 1.00 0.00 S ATOM 0 H CYS A 6 0.539 1.341 10.111 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.120 0.684 11.109 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.627 -0.534 8.747 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.344 -0.208 8.873 1.00 0.00 H new ATOM 87 N CYS A 7 0.085 -1.433 11.741 1.00 0.00 N ATOM 88 CA CYS A 7 0.314 -2.777 12.368 1.00 0.00 C ATOM 89 C CYS A 7 0.410 -2.613 13.890 1.00 0.00 C ATOM 90 O CYS A 7 0.242 -3.560 14.634 1.00 0.00 O ATOM 91 CB CYS A 7 1.618 -3.387 11.833 1.00 0.00 C ATOM 92 SG CYS A 7 2.107 -4.965 12.574 1.00 0.00 S ATOM 0 H CYS A 7 0.898 -0.817 11.739 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.516 -3.439 12.121 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.517 -3.527 10.757 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.424 -2.669 11.987 1.00 0.00 H new ATOM 97 N THR A 8 0.671 -1.394 14.287 1.00 0.00 N ATOM 98 CA THR A 8 0.803 -1.034 15.730 1.00 0.00 C ATOM 99 C THR A 8 -0.591 -0.499 16.133 1.00 0.00 C ATOM 100 O THR A 8 -1.111 -0.805 17.188 1.00 0.00 O ATOM 101 CB THR A 8 1.955 0.025 15.817 1.00 0.00 C ATOM 102 OG1 THR A 8 2.366 -0.010 17.178 1.00 0.00 O ATOM 103 CG2 THR A 8 1.510 1.489 15.603 1.00 0.00 C ATOM 0 H THR A 8 0.802 -0.609 13.649 1.00 0.00 H new ATOM 0 HA THR A 8 1.068 -1.846 16.407 1.00 0.00 H new ATOM 0 HB THR A 8 2.691 -0.223 15.052 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.094 0.631 17.316 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.375 2.147 15.682 1.00 0.00 H new ATOM 0 HG22 THR A 8 1.064 1.593 14.614 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.777 1.761 16.362 1.00 0.00 H new ATOM 111 N SER A 9 -1.126 0.293 15.241 1.00 0.00 N ATOM 112 CA SER A 9 -2.471 0.940 15.368 1.00 0.00 C ATOM 113 C SER A 9 -3.206 0.479 14.080 1.00 0.00 C ATOM 114 O SER A 9 -2.902 -0.588 13.584 1.00 0.00 O ATOM 115 CB SER A 9 -2.284 2.483 15.426 1.00 0.00 C ATOM 116 OG SER A 9 -3.581 2.995 15.711 1.00 0.00 O ATOM 0 H SER A 9 -0.651 0.533 14.371 1.00 0.00 H new ATOM 0 HA SER A 9 -3.028 0.671 16.265 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.568 2.766 16.198 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.904 2.871 14.481 1.00 0.00 H new ATOM 0 HG SER A 9 -3.542 3.973 15.765 1.00 0.00 H new ATOM 122 N ILE A 10 -4.131 1.250 13.558 1.00 0.00 N ATOM 123 CA ILE A 10 -4.860 0.821 12.310 1.00 0.00 C ATOM 124 C ILE A 10 -4.550 1.667 11.059 1.00 0.00 C ATOM 125 O ILE A 10 -4.174 1.112 10.046 1.00 0.00 O ATOM 126 CB ILE A 10 -6.395 0.870 12.574 1.00 0.00 C ATOM 127 CG1 ILE A 10 -6.782 -0.018 13.808 1.00 0.00 C ATOM 128 CG2 ILE A 10 -7.159 0.409 11.297 1.00 0.00 C ATOM 129 CD1 ILE A 10 -6.421 -1.506 13.609 1.00 0.00 C ATOM 0 H ILE A 10 -4.415 2.154 13.936 1.00 0.00 H new ATOM 0 HA ILE A 10 -4.509 -0.188 12.093 1.00 0.00 H new ATOM 0 HB ILE A 10 -6.680 1.896 12.807 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.274 0.359 14.695 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.853 0.070 13.992 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -8.232 0.444 11.483 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -6.913 1.071 10.467 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.867 -0.611 11.047 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.711 -2.072 14.494 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -6.950 -1.896 12.739 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.346 -1.602 13.453 1.00 0.00 H new ATOM 141 N CYS A 11 -4.739 2.960 11.176 1.00 0.00 N ATOM 142 CA CYS A 11 -4.501 3.963 10.074 1.00 0.00 C ATOM 143 C CYS A 11 -5.802 4.125 9.270 1.00 0.00 C ATOM 144 O CYS A 11 -6.851 3.650 9.665 1.00 0.00 O ATOM 145 CB CYS A 11 -3.391 3.534 9.042 1.00 0.00 C ATOM 146 SG CYS A 11 -1.721 3.134 9.589 1.00 0.00 S ATOM 0 H CYS A 11 -5.068 3.389 12.041 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.172 4.878 10.567 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.770 2.662 8.509 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.304 4.340 8.313 1.00 0.00 H new ATOM 151 N SER A 12 -5.675 4.801 8.158 1.00 0.00 N ATOM 152 CA SER A 12 -6.818 5.061 7.234 1.00 0.00 C ATOM 153 C SER A 12 -6.475 4.403 5.887 1.00 0.00 C ATOM 154 O SER A 12 -5.541 3.631 5.782 1.00 0.00 O ATOM 155 CB SER A 12 -6.983 6.573 7.056 1.00 0.00 C ATOM 156 OG SER A 12 -5.783 6.963 6.400 1.00 0.00 O ATOM 0 H SER A 12 -4.790 5.198 7.842 1.00 0.00 H new ATOM 0 HA SER A 12 -7.749 4.654 7.628 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.863 6.813 6.459 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.100 7.080 8.014 1.00 0.00 H new ATOM 0 HG SER A 12 -5.642 7.925 6.520 1.00 0.00 H new ATOM 162 N LEU A 13 -7.258 4.750 4.902 1.00 0.00 N ATOM 163 CA LEU A 13 -7.073 4.217 3.519 1.00 0.00 C ATOM 164 C LEU A 13 -6.464 5.324 2.630 1.00 0.00 C ATOM 165 O LEU A 13 -6.480 5.246 1.417 1.00 0.00 O ATOM 166 CB LEU A 13 -8.474 3.752 3.009 1.00 0.00 C ATOM 167 CG LEU A 13 -9.624 4.769 3.329 1.00 0.00 C ATOM 168 CD1 LEU A 13 -9.438 6.123 2.605 1.00 0.00 C ATOM 169 CD2 LEU A 13 -10.970 4.147 2.904 1.00 0.00 C ATOM 0 H LEU A 13 -8.039 5.398 5.000 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.388 3.369 3.493 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.426 3.596 1.931 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.715 2.789 3.460 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.602 4.968 4.400 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.262 6.789 2.862 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.496 6.575 2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.425 5.961 1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -11.778 4.845 3.122 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.951 3.935 1.835 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.133 3.221 3.455 1.00 0.00 H new ATOM 181 N TYR A 14 -5.945 6.323 3.305 1.00 0.00 N ATOM 182 CA TYR A 14 -5.297 7.514 2.682 1.00 0.00 C ATOM 183 C TYR A 14 -3.778 7.500 2.943 1.00 0.00 C ATOM 184 O TYR A 14 -3.014 7.863 2.072 1.00 0.00 O ATOM 185 CB TYR A 14 -5.995 8.739 3.300 1.00 0.00 C ATOM 186 CG TYR A 14 -5.228 10.042 3.056 1.00 0.00 C ATOM 187 CD1 TYR A 14 -5.174 10.620 1.805 1.00 0.00 C ATOM 188 CD2 TYR A 14 -4.578 10.652 4.112 1.00 0.00 C ATOM 189 CE1 TYR A 14 -4.479 11.792 1.613 1.00 0.00 C ATOM 190 CE2 TYR A 14 -3.882 11.825 3.918 1.00 0.00 C ATOM 191 CZ TYR A 14 -3.829 12.401 2.667 1.00 0.00 C ATOM 192 OH TYR A 14 -3.125 13.569 2.475 1.00 0.00 O ATOM 0 H TYR A 14 -5.948 6.356 4.324 1.00 0.00 H new ATOM 0 HA TYR A 14 -5.404 7.527 1.597 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -6.998 8.829 2.883 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -6.108 8.584 4.373 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.679 10.151 0.973 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.616 10.207 5.095 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.442 12.238 0.630 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.376 12.295 4.749 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.732 13.858 3.325 1.00 0.00 H new ATOM 202 N GLN A 15 -3.381 7.112 4.133 1.00 0.00 N ATOM 203 CA GLN A 15 -1.916 7.053 4.483 1.00 0.00 C ATOM 204 C GLN A 15 -1.162 6.324 3.353 1.00 0.00 C ATOM 205 O GLN A 15 -0.434 6.948 2.608 1.00 0.00 O ATOM 206 CB GLN A 15 -1.782 6.306 5.836 1.00 0.00 C ATOM 207 CG GLN A 15 -2.455 7.119 6.970 1.00 0.00 C ATOM 208 CD GLN A 15 -1.688 8.423 7.235 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.619 8.423 7.812 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.197 9.554 6.826 1.00 0.00 N ATOM 0 H GLN A 15 -4.010 6.831 4.885 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.485 8.049 4.584 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -2.244 5.321 5.762 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.729 6.148 6.069 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -3.486 7.347 6.698 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.490 6.521 7.881 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.094 9.564 6.341 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.697 10.428 6.992 1.00 0.00 H new ATOM 219 N LEU A 16 -1.340 5.030 3.232 1.00 0.00 N ATOM 220 CA LEU A 16 -0.635 4.284 2.134 1.00 0.00 C ATOM 221 C LEU A 16 -1.153 4.632 0.717 1.00 0.00 C ATOM 222 O LEU A 16 -0.834 3.966 -0.249 1.00 0.00 O ATOM 223 CB LEU A 16 -0.781 2.749 2.359 1.00 0.00 C ATOM 224 CG LEU A 16 0.487 2.261 3.091 1.00 0.00 C ATOM 225 CD1 LEU A 16 0.400 2.613 4.583 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.646 0.772 2.933 1.00 0.00 C ATOM 0 H LEU A 16 -1.934 4.462 3.836 1.00 0.00 H new ATOM 0 HA LEU A 16 0.410 4.591 2.181 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.671 2.532 2.949 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.896 2.232 1.406 1.00 0.00 H new ATOM 0 HG LEU A 16 1.352 2.757 2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.299 2.265 5.092 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.313 3.694 4.697 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.474 2.131 5.020 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.545 0.445 3.455 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.223 0.267 3.355 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.731 0.525 1.875 1.00 0.00 H new ATOM 238 N GLU A 17 -1.930 5.681 0.639 1.00 0.00 N ATOM 239 CA GLU A 17 -2.511 6.165 -0.652 1.00 0.00 C ATOM 240 C GLU A 17 -1.552 7.306 -1.104 1.00 0.00 C ATOM 241 O GLU A 17 -1.680 7.853 -2.182 1.00 0.00 O ATOM 242 CB GLU A 17 -3.933 6.680 -0.352 1.00 0.00 C ATOM 243 CG GLU A 17 -4.865 6.688 -1.571 1.00 0.00 C ATOM 244 CD GLU A 17 -6.215 7.318 -1.163 1.00 0.00 C ATOM 245 OE1 GLU A 17 -6.210 8.512 -0.908 1.00 0.00 O ATOM 246 OE2 GLU A 17 -7.179 6.571 -1.126 1.00 0.00 O ATOM 0 H GLU A 17 -2.196 6.243 1.447 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.594 5.409 -1.433 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.376 6.059 0.427 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.865 7.692 0.047 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.415 7.255 -2.386 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.018 5.672 -1.936 1.00 0.00 H new ATOM 253 N ASN A 18 -0.621 7.603 -0.222 1.00 0.00 N ATOM 254 CA ASN A 18 0.436 8.643 -0.382 1.00 0.00 C ATOM 255 C ASN A 18 1.787 7.913 -0.485 1.00 0.00 C ATOM 256 O ASN A 18 2.711 8.404 -1.104 1.00 0.00 O ATOM 257 CB ASN A 18 0.458 9.567 0.849 1.00 0.00 C ATOM 258 CG ASN A 18 -0.789 10.453 0.925 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.140 11.150 -0.008 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.481 10.462 2.029 1.00 0.00 N ATOM 0 H ASN A 18 -0.556 7.119 0.673 1.00 0.00 H new ATOM 0 HA ASN A 18 0.242 9.246 -1.269 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.529 8.963 1.754 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.348 10.196 0.814 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.310 11.051 2.106 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.193 9.880 2.816 1.00 0.00 H new ATOM 267 N TYR A 19 1.844 6.757 0.136 1.00 0.00 N ATOM 268 CA TYR A 19 3.095 5.918 0.133 1.00 0.00 C ATOM 269 C TYR A 19 2.986 4.998 -1.086 1.00 0.00 C ATOM 270 O TYR A 19 3.021 3.791 -0.986 1.00 0.00 O ATOM 271 CB TYR A 19 3.181 5.076 1.474 1.00 0.00 C ATOM 272 CG TYR A 19 2.753 5.962 2.655 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.989 7.323 2.751 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.068 5.347 3.659 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.528 8.027 3.847 1.00 0.00 C ATOM 276 CE2 TYR A 19 1.609 6.031 4.737 1.00 0.00 C ATOM 277 CZ TYR A 19 1.831 7.384 4.851 1.00 0.00 C ATOM 278 OH TYR A 19 1.362 8.076 5.948 1.00 0.00 O ATOM 0 H TYR A 19 1.065 6.350 0.654 1.00 0.00 H new ATOM 0 HA TYR A 19 3.996 6.529 0.078 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.536 4.199 1.409 1.00 0.00 H new ATOM 0 HB3 TYR A 19 4.198 4.714 1.625 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.533 7.834 1.970 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.885 4.285 3.595 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.714 9.088 3.919 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.065 5.510 5.511 1.00 0.00 H new ATOM 0 HH TYR A 19 0.702 7.529 6.422 1.00 0.00 H new ATOM 288 N CYS A 20 2.873 5.639 -2.222 1.00 0.00 N ATOM 289 CA CYS A 20 2.743 4.954 -3.529 1.00 0.00 C ATOM 290 C CYS A 20 4.102 4.507 -4.059 1.00 0.00 C ATOM 291 O CYS A 20 5.147 4.842 -3.536 1.00 0.00 O ATOM 292 CB CYS A 20 2.058 5.957 -4.474 1.00 0.00 C ATOM 293 SG CYS A 20 1.787 5.554 -6.218 1.00 0.00 S ATOM 0 H CYS A 20 2.866 6.657 -2.290 1.00 0.00 H new ATOM 0 HA CYS A 20 2.151 4.043 -3.441 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.083 6.188 -4.044 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.644 6.875 -4.445 1.00 0.00 H new ATOM 365 N GLN B 4 -8.913 -3.782 11.109 1.00 0.00 N ATOM 366 CA GLN B 4 -7.840 -4.752 11.455 1.00 0.00 C ATOM 367 C GLN B 4 -6.465 -4.170 11.085 1.00 0.00 C ATOM 368 O GLN B 4 -6.351 -3.032 10.673 1.00 0.00 O ATOM 369 CB GLN B 4 -8.205 -6.049 10.682 1.00 0.00 C ATOM 370 CG GLN B 4 -7.357 -7.270 11.099 1.00 0.00 C ATOM 371 CD GLN B 4 -8.001 -8.541 10.530 1.00 0.00 C ATOM 372 OE1 GLN B 4 -8.100 -8.727 9.333 1.00 0.00 O ATOM 373 NE2 GLN B 4 -8.455 -9.440 11.359 1.00 0.00 N ATOM 0 HA GLN B 4 -7.771 -4.967 12.521 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -9.259 -6.275 10.844 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -8.077 -5.875 9.614 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -6.338 -7.165 10.727 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -7.295 -7.333 12.185 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -8.376 -9.292 12.365 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -8.889 -10.291 11.001 1.00 0.00 H new ATOM 382 N HIS B 5 -5.465 -4.993 11.246 1.00 0.00 N ATOM 383 CA HIS B 5 -4.056 -4.619 10.954 1.00 0.00 C ATOM 384 C HIS B 5 -3.542 -5.158 9.615 1.00 0.00 C ATOM 385 O HIS B 5 -4.113 -6.019 8.972 1.00 0.00 O ATOM 386 CB HIS B 5 -3.154 -5.165 12.079 1.00 0.00 C ATOM 387 CG HIS B 5 -3.537 -4.573 13.437 1.00 0.00 C ATOM 388 ND1 HIS B 5 -3.400 -3.335 13.772 1.00 0.00 N ATOM 389 CD2 HIS B 5 -4.082 -5.174 14.558 1.00 0.00 C ATOM 390 CE1 HIS B 5 -3.816 -3.164 14.986 1.00 0.00 C ATOM 391 NE2 HIS B 5 -4.249 -4.281 15.513 1.00 0.00 N ATOM 0 H HIS B 5 -5.576 -5.949 11.583 1.00 0.00 H new ATOM 0 HA HIS B 5 -4.025 -3.531 10.895 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -3.235 -6.251 12.118 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -2.113 -4.931 11.859 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -3.022 -2.602 13.172 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -4.334 -6.221 14.639 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -3.807 -2.215 15.501 1.00 0.00 H new ATOM 399 N LEU B 6 -2.431 -4.560 9.291 1.00 0.00 N ATOM 400 CA LEU B 6 -1.644 -4.834 8.050 1.00 0.00 C ATOM 401 C LEU B 6 -0.192 -5.082 8.494 1.00 0.00 C ATOM 402 O LEU B 6 0.554 -4.131 8.617 1.00 0.00 O ATOM 403 CB LEU B 6 -1.723 -3.600 7.120 1.00 0.00 C ATOM 404 CG LEU B 6 -3.168 -3.355 6.627 1.00 0.00 C ATOM 405 CD1 LEU B 6 -3.248 -1.934 6.026 1.00 0.00 C ATOM 406 CD2 LEU B 6 -3.506 -4.371 5.512 1.00 0.00 C ATOM 0 H LEU B 6 -2.008 -3.842 9.878 1.00 0.00 H new ATOM 0 HA LEU B 6 -2.029 -5.696 7.505 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -1.364 -2.719 7.652 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -1.065 -3.746 6.263 1.00 0.00 H new ATOM 0 HG LEU B 6 -3.865 -3.464 7.458 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -4.262 -1.745 5.673 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.987 -1.201 6.789 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.552 -1.852 5.191 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.524 -4.201 5.162 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.811 -4.245 4.682 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -3.422 -5.384 5.905 1.00 0.00 H new ATOM 418 N CYS B 7 0.179 -6.318 8.733 1.00 0.00 N ATOM 419 CA CYS B 7 1.589 -6.608 9.173 1.00 0.00 C ATOM 420 C CYS B 7 2.354 -7.579 8.252 1.00 0.00 C ATOM 421 O CYS B 7 1.800 -8.540 7.756 1.00 0.00 O ATOM 422 CB CYS B 7 1.549 -7.204 10.587 1.00 0.00 C ATOM 423 SG CYS B 7 0.722 -6.273 11.900 1.00 0.00 S ATOM 0 H CYS B 7 -0.425 -7.135 8.644 1.00 0.00 H new ATOM 0 HA CYS B 7 2.125 -5.660 9.137 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.068 -8.180 10.521 1.00 0.00 H new ATOM 0 HB3 CYS B 7 2.578 -7.377 10.902 1.00 0.00 H new ATOM 428 N GLY B 8 3.616 -7.277 8.061 1.00 0.00 N ATOM 429 CA GLY B 8 4.521 -8.114 7.204 1.00 0.00 C ATOM 430 C GLY B 8 4.803 -7.508 5.822 1.00 0.00 C ATOM 431 O GLY B 8 5.704 -6.711 5.648 1.00 0.00 O ATOM 0 H GLY B 8 4.070 -6.463 8.474 1.00 0.00 H new ATOM 0 HA2 GLY B 8 5.467 -8.260 7.726 1.00 0.00 H new ATOM 0 HA3 GLY B 8 4.073 -9.099 7.074 1.00 0.00 H new ATOM 435 N SER B 9 3.988 -7.930 4.890 1.00 0.00 N ATOM 436 CA SER B 9 4.048 -7.499 3.464 1.00 0.00 C ATOM 437 C SER B 9 2.724 -6.805 3.152 1.00 0.00 C ATOM 438 O SER B 9 2.635 -6.049 2.206 1.00 0.00 O ATOM 439 CB SER B 9 4.226 -8.730 2.567 1.00 0.00 C ATOM 440 OG SER B 9 5.469 -9.270 2.989 1.00 0.00 O ATOM 0 H SER B 9 3.239 -8.597 5.076 1.00 0.00 H new ATOM 0 HA SER B 9 4.886 -6.824 3.287 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.413 -9.444 2.699 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.244 -8.458 1.512 1.00 0.00 H new ATOM 0 HG SER B 9 5.671 -10.074 2.466 1.00 0.00 H new ATOM 446 N HIS B 10 1.729 -7.112 3.957 1.00 0.00 N ATOM 447 CA HIS B 10 0.352 -6.530 3.827 1.00 0.00 C ATOM 448 C HIS B 10 0.475 -5.073 3.373 1.00 0.00 C ATOM 449 O HIS B 10 -0.147 -4.642 2.424 1.00 0.00 O ATOM 450 CB HIS B 10 -0.351 -6.596 5.194 1.00 0.00 C ATOM 451 CG HIS B 10 -0.446 -8.038 5.711 1.00 0.00 C ATOM 452 ND1 HIS B 10 -0.967 -8.360 6.849 1.00 0.00 N ATOM 453 CD2 HIS B 10 -0.045 -9.250 5.166 1.00 0.00 C ATOM 454 CE1 HIS B 10 -0.903 -9.642 7.012 1.00 0.00 C ATOM 455 NE2 HIS B 10 -0.337 -10.236 5.991 1.00 0.00 N ATOM 0 H HIS B 10 1.822 -7.770 4.731 1.00 0.00 H new ATOM 0 HA HIS B 10 -0.231 -7.091 3.096 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.194 -5.986 5.914 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -1.352 -6.172 5.110 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.436 -9.368 4.206 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -1.272 -10.160 7.885 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -0.162 -11.233 5.863 1.00 0.00 H new ATOM 463 N LEU B 11 1.311 -4.391 4.117 1.00 0.00 N ATOM 464 CA LEU B 11 1.630 -2.948 3.901 1.00 0.00 C ATOM 465 C LEU B 11 1.906 -2.706 2.405 1.00 0.00 C ATOM 466 O LEU B 11 1.198 -1.986 1.729 1.00 0.00 O ATOM 467 CB LEU B 11 2.901 -2.544 4.710 1.00 0.00 C ATOM 468 CG LEU B 11 2.811 -2.648 6.270 1.00 0.00 C ATOM 469 CD1 LEU B 11 1.564 -1.915 6.806 1.00 0.00 C ATOM 470 CD2 LEU B 11 2.867 -4.104 6.788 1.00 0.00 C ATOM 0 H LEU B 11 1.810 -4.802 4.906 1.00 0.00 H new ATOM 0 HA LEU B 11 0.782 -2.350 4.236 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.729 -3.169 4.376 1.00 0.00 H new ATOM 0 HB3 LEU B 11 3.154 -1.516 4.453 1.00 0.00 H new ATOM 0 HG LEU B 11 3.699 -2.151 6.660 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.528 -2.004 7.892 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.614 -0.862 6.530 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.667 -2.360 6.375 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.800 -4.106 7.876 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.034 -4.670 6.372 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.807 -4.563 6.482 1.00 0.00 H new ATOM 482 N VAL B 12 2.962 -3.347 1.964 1.00 0.00 N ATOM 483 CA VAL B 12 3.439 -3.276 0.546 1.00 0.00 C ATOM 484 C VAL B 12 2.258 -3.405 -0.416 1.00 0.00 C ATOM 485 O VAL B 12 2.035 -2.538 -1.235 1.00 0.00 O ATOM 486 CB VAL B 12 4.448 -4.434 0.252 1.00 0.00 C ATOM 487 CG1 VAL B 12 5.276 -4.081 -1.002 1.00 0.00 C ATOM 488 CG2 VAL B 12 5.378 -4.754 1.437 1.00 0.00 C ATOM 0 H VAL B 12 3.538 -3.943 2.558 1.00 0.00 H new ATOM 0 HA VAL B 12 3.931 -2.314 0.403 1.00 0.00 H new ATOM 0 HB VAL B 12 3.861 -5.336 0.080 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.981 -4.886 -1.211 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.609 -3.953 -1.854 1.00 0.00 H new ATOM 0 HG13 VAL B 12 5.824 -3.155 -0.828 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.051 -5.566 1.162 1.00 0.00 H new ATOM 0 HG22 VAL B 12 5.962 -3.869 1.690 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.780 -5.053 2.298 1.00 0.00 H new ATOM 498 N GLU B 13 1.525 -4.484 -0.291 1.00 0.00 N ATOM 499 CA GLU B 13 0.360 -4.663 -1.207 1.00 0.00 C ATOM 500 C GLU B 13 -0.596 -3.479 -1.102 1.00 0.00 C ATOM 501 O GLU B 13 -0.852 -2.855 -2.104 1.00 0.00 O ATOM 502 CB GLU B 13 -0.478 -5.928 -0.889 1.00 0.00 C ATOM 503 CG GLU B 13 0.242 -7.280 -1.116 1.00 0.00 C ATOM 504 CD GLU B 13 1.377 -7.516 -0.110 1.00 0.00 C ATOM 505 OE1 GLU B 13 1.068 -8.053 0.942 1.00 0.00 O ATOM 506 OE2 GLU B 13 2.488 -7.147 -0.446 1.00 0.00 O ATOM 0 H GLU B 13 1.678 -5.230 0.388 1.00 0.00 H new ATOM 0 HA GLU B 13 0.794 -4.753 -2.203 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.799 -5.878 0.151 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -1.379 -5.909 -1.502 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.482 -8.091 -1.039 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.646 -7.308 -2.128 1.00 0.00 H new ATOM 513 N ALA B 14 -1.090 -3.207 0.082 1.00 0.00 N ATOM 514 CA ALA B 14 -2.040 -2.070 0.316 1.00 0.00 C ATOM 515 C ALA B 14 -1.654 -0.799 -0.447 1.00 0.00 C ATOM 516 O ALA B 14 -2.446 -0.272 -1.204 1.00 0.00 O ATOM 517 CB ALA B 14 -2.092 -1.784 1.827 1.00 0.00 C ATOM 0 H ALA B 14 -0.868 -3.742 0.922 1.00 0.00 H new ATOM 0 HA ALA B 14 -3.019 -2.366 -0.061 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.778 -0.959 2.018 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.438 -2.673 2.354 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.096 -1.517 2.181 1.00 0.00 H new ATOM 523 N LEU B 15 -0.449 -0.331 -0.241 1.00 0.00 N ATOM 524 CA LEU B 15 -0.037 0.904 -0.971 1.00 0.00 C ATOM 525 C LEU B 15 0.046 0.602 -2.461 1.00 0.00 C ATOM 526 O LEU B 15 -0.322 1.431 -3.269 1.00 0.00 O ATOM 527 CB LEU B 15 1.345 1.424 -0.436 1.00 0.00 C ATOM 528 CG LEU B 15 2.491 0.380 -0.281 1.00 0.00 C ATOM 529 CD1 LEU B 15 3.296 0.246 -1.596 1.00 0.00 C ATOM 530 CD2 LEU B 15 3.479 0.857 0.813 1.00 0.00 C ATOM 0 H LEU B 15 0.249 -0.737 0.382 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.778 1.686 -0.803 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.693 2.209 -1.108 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.177 1.887 0.536 1.00 0.00 H new ATOM 0 HG LEU B 15 2.038 -0.576 -0.020 1.00 0.00 H new ATOM 0 HD11 LEU B 15 4.090 -0.488 -1.463 1.00 0.00 H new ATOM 0 HD12 LEU B 15 2.632 -0.078 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU B 15 3.733 1.210 -1.855 1.00 0.00 H new ATOM 0 HD21 LEU B 15 4.281 0.127 0.922 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.901 1.820 0.527 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.951 0.960 1.761 1.00 0.00 H new ATOM 542 N TYR B 16 0.514 -0.570 -2.802 1.00 0.00 N ATOM 543 CA TYR B 16 0.612 -0.916 -4.243 1.00 0.00 C ATOM 544 C TYR B 16 -0.776 -1.348 -4.735 1.00 0.00 C ATOM 545 O TYR B 16 -0.945 -1.645 -5.894 1.00 0.00 O ATOM 546 CB TYR B 16 1.742 -2.030 -4.362 1.00 0.00 C ATOM 547 CG TYR B 16 1.449 -3.554 -4.410 1.00 0.00 C ATOM 548 CD1 TYR B 16 0.293 -4.164 -4.865 1.00 0.00 C ATOM 549 CD2 TYR B 16 2.480 -4.379 -3.984 1.00 0.00 C ATOM 550 CE1 TYR B 16 0.173 -5.520 -4.903 1.00 0.00 C ATOM 551 CE2 TYR B 16 2.364 -5.752 -4.013 1.00 0.00 C ATOM 552 CZ TYR B 16 1.201 -6.339 -4.479 1.00 0.00 C ATOM 553 OH TYR B 16 1.072 -7.713 -4.522 1.00 0.00 O ATOM 0 H TYR B 16 0.828 -1.291 -2.152 1.00 0.00 H new ATOM 0 HA TYR B 16 0.902 -0.083 -4.883 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.305 -1.798 -5.266 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.415 -1.874 -3.518 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.532 -3.551 -5.197 1.00 0.00 H new ATOM 0 HD2 TYR B 16 3.395 -3.935 -3.621 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.741 -5.962 -5.271 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.181 -6.370 -3.672 1.00 0.00 H new ATOM 0 HH TYR B 16 1.893 -8.129 -4.186 1.00 0.00 H new ATOM 563 N LEU B 17 -1.752 -1.366 -3.860 1.00 0.00 N ATOM 564 CA LEU B 17 -3.133 -1.769 -4.258 1.00 0.00 C ATOM 565 C LEU B 17 -3.632 -0.464 -4.889 1.00 0.00 C ATOM 566 O LEU B 17 -4.245 -0.467 -5.939 1.00 0.00 O ATOM 567 CB LEU B 17 -3.915 -2.160 -2.982 1.00 0.00 C ATOM 568 CG LEU B 17 -5.068 -3.138 -3.306 1.00 0.00 C ATOM 569 CD1 LEU B 17 -5.645 -3.668 -1.977 1.00 0.00 C ATOM 570 CD2 LEU B 17 -6.197 -2.431 -4.082 1.00 0.00 C ATOM 0 H LEU B 17 -1.647 -1.116 -2.877 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.226 -2.624 -4.928 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -3.236 -2.620 -2.264 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -4.318 -1.263 -2.511 1.00 0.00 H new ATOM 0 HG LEU B 17 -4.677 -3.948 -3.921 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -6.461 -4.360 -2.185 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -4.863 -4.185 -1.421 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -6.020 -2.833 -1.384 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -6.993 -3.144 -4.296 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -6.594 -1.612 -3.482 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -5.803 -2.036 -5.018 1.00 0.00 H new ATOM 582 N VAL B 18 -3.336 0.615 -4.205 1.00 0.00 N ATOM 583 CA VAL B 18 -3.731 1.972 -4.682 1.00 0.00 C ATOM 584 C VAL B 18 -2.891 2.225 -5.963 1.00 0.00 C ATOM 585 O VAL B 18 -3.371 2.771 -6.937 1.00 0.00 O ATOM 586 CB VAL B 18 -3.405 3.009 -3.548 1.00 0.00 C ATOM 587 CG1 VAL B 18 -3.876 4.433 -3.925 1.00 0.00 C ATOM 588 CG2 VAL B 18 -4.136 2.602 -2.247 1.00 0.00 C ATOM 0 H VAL B 18 -2.828 0.609 -3.321 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.793 2.063 -4.909 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.324 3.012 -3.411 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -3.633 5.122 -3.116 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -3.373 4.753 -4.838 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -4.954 4.429 -4.087 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.909 3.322 -1.461 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -5.211 2.585 -2.424 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.804 1.611 -1.938 1.00 0.00 H new ATOM 598 N CYS B 19 -1.653 1.799 -5.881 1.00 0.00 N ATOM 599 CA CYS B 19 -0.645 1.928 -6.987 1.00 0.00 C ATOM 600 C CYS B 19 -0.032 0.575 -7.444 1.00 0.00 C ATOM 601 O CYS B 19 1.146 0.329 -7.256 1.00 0.00 O ATOM 602 CB CYS B 19 0.455 2.884 -6.482 1.00 0.00 C ATOM 603 SG CYS B 19 -0.001 4.618 -6.246 1.00 0.00 S ATOM 0 H CYS B 19 -1.281 1.343 -5.048 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.148 2.316 -7.873 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.826 2.500 -5.532 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.285 2.846 -7.187 1.00 0.00 H new