USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 331 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.53) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.152 USER MOD Single : A 12 SER OG : rot 180:sc=-0.000508 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.386 X(o=-0.39,f=0.056) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 19 TYR OH : rot 130:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 3 ASN : amide:sc=-0.000843 K(o=-0.00084,f=-1.2) USER MOD Single : B 4 GLN : amide:sc= -0.0167 X(o=-0.017,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 1.14 K(o=1.1,f=-3.7!) 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 1 N GLY A 1 1.915 0.872 0.752 1.00 25.00 N ATOM 2 CA GLY A 1 2.386 -0.124 -0.249 1.00 25.00 C ATOM 3 C GLY A 1 1.687 -0.112 -1.586 1.00 25.00 C ATOM 4 O GLY A 1 0.924 0.766 -1.898 1.00 25.00 O ATOM 0 H1 GLY A 1 2.466 0.771 1.628 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.042 1.832 0.373 1.00 25.00 H new ATOM 0 H3 GLY A 1 0.908 0.710 0.955 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.450 0.039 -0.418 1.00 25.00 H new ATOM 0 HA3 GLY A 1 2.280 -1.119 0.183 1.00 25.00 H new ATOM 9 N ILE A 2 1.884 -1.198 -2.364 1.00 25.00 N ATOM 10 CA ILE A 2 1.319 -1.317 -3.742 1.00 25.00 C ATOM 11 C ILE A 2 -0.216 -1.093 -3.833 1.00 25.00 C ATOM 12 O ILE A 2 -0.721 -0.418 -4.706 1.00 25.00 O ATOM 13 CB ILE A 2 1.578 -2.720 -4.379 1.00 25.00 C ATOM 14 CG1 ILE A 2 3.057 -3.146 -4.273 1.00 25.00 C ATOM 15 CG2 ILE A 2 1.077 -2.750 -5.830 1.00 25.00 C ATOM 16 CD1 ILE A 2 4.094 -2.292 -5.027 1.00 25.00 C ATOM 0 H ILE A 2 2.428 -2.009 -2.069 1.00 25.00 H new ATOM 0 HA ILE A 2 1.841 -0.524 -4.278 1.00 25.00 H new ATOM 0 HB ILE A 2 1.009 -3.454 -3.808 1.00 25.00 H new ATOM 0 HG12 ILE A 2 3.331 -3.155 -3.218 1.00 25.00 H new ATOM 0 HG13 ILE A 2 3.139 -4.172 -4.633 1.00 25.00 H new ATOM 0 HG21 ILE A 2 1.265 -3.734 -6.259 1.00 25.00 H new ATOM 0 HG22 ILE A 2 0.007 -2.544 -5.850 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.603 -1.994 -6.412 1.00 25.00 H new ATOM 0 HD11 ILE A 2 5.090 -2.704 -4.866 1.00 25.00 H new ATOM 0 HD12 ILE A 2 3.866 -2.300 -6.093 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.060 -1.268 -4.656 1.00 25.00 H new ATOM 28 N VAL A 3 -0.957 -1.661 -2.900 1.00 25.00 N ATOM 29 CA VAL A 3 -2.398 -1.551 -2.878 1.00 25.00 C ATOM 30 C VAL A 3 -2.842 -0.123 -2.553 1.00 25.00 C ATOM 31 O VAL A 3 -3.697 0.445 -3.220 1.00 25.00 O ATOM 32 CB VAL A 3 -3.033 -2.564 -1.832 1.00 25.00 C ATOM 33 CG1 VAL A 3 -4.559 -2.533 -1.887 1.00 25.00 C ATOM 34 CG2 VAL A 3 -2.537 -4.003 -2.072 1.00 25.00 C ATOM 0 H VAL A 3 -0.572 -2.213 -2.134 1.00 25.00 H new ATOM 0 HA VAL A 3 -2.756 -1.807 -3.875 1.00 25.00 H new ATOM 0 HB VAL A 3 -2.710 -2.243 -0.842 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -4.964 -3.237 -1.160 1.00 25.00 H new ATOM 0 HG12 VAL A 3 -4.911 -1.528 -1.654 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -4.893 -2.812 -2.886 1.00 25.00 H new ATOM 0 HG21 VAL A 3 -2.990 -4.671 -1.340 1.00 25.00 H new ATOM 0 HG22 VAL A 3 -2.817 -4.322 -3.076 1.00 25.00 H new ATOM 0 HG23 VAL A 3 -1.452 -4.036 -1.970 1.00 25.00 H new ATOM 44 N GLU A 4 -2.230 0.472 -1.525 1.00 25.00 N ATOM 45 CA GLU A 4 -2.561 1.824 -1.109 1.00 25.00 C ATOM 46 C GLU A 4 -2.185 2.845 -2.186 1.00 25.00 C ATOM 47 O GLU A 4 -2.942 3.754 -2.438 1.00 25.00 O ATOM 48 CB GLU A 4 -1.885 2.153 0.209 1.00 25.00 C ATOM 49 CG GLU A 4 -2.534 1.510 1.435 1.00 25.00 C ATOM 50 CD GLU A 4 -3.795 2.178 1.845 1.00 25.00 C ATOM 51 OE1 GLU A 4 -4.732 2.313 1.142 1.00 25.00 O ATOM 52 OE2 GLU A 4 -3.717 2.709 2.968 1.00 25.00 O ATOM 0 H GLU A 4 -1.500 0.030 -0.967 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.640 1.879 -0.967 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.843 1.836 0.157 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -1.883 3.235 0.341 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -2.738 0.461 1.222 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -1.830 1.535 2.267 1.00 25.00 H new ATOM 60 N GLN A 5 -1.039 2.701 -2.788 1.00 25.00 N ATOM 61 CA GLN A 5 -0.587 3.634 -3.808 1.00 25.00 C ATOM 62 C GLN A 5 -1.315 3.437 -5.184 1.00 25.00 C ATOM 63 O GLN A 5 -1.562 4.436 -5.891 1.00 25.00 O ATOM 64 CB GLN A 5 0.939 3.479 -3.962 1.00 25.00 C ATOM 65 CG GLN A 5 1.597 4.609 -4.769 1.00 25.00 C ATOM 66 CD GLN A 5 1.355 5.923 -4.105 1.00 25.00 C ATOM 67 OE1 GLN A 5 1.506 6.052 -2.882 1.00 25.00 O ATOM 68 NE2 GLN A 5 1.040 6.926 -4.857 1.00 25.00 N ATOM 0 H GLN A 5 -0.387 1.941 -2.595 1.00 25.00 H new ATOM 0 HA GLN A 5 -0.838 4.645 -3.487 1.00 25.00 H new ATOM 0 HB2 GLN A 5 1.393 3.440 -2.972 1.00 25.00 H new ATOM 0 HB3 GLN A 5 1.151 2.527 -4.448 1.00 25.00 H new ATOM 0 HG2 GLN A 5 2.668 4.428 -4.855 1.00 25.00 H new ATOM 0 HG3 GLN A 5 1.194 4.625 -5.782 1.00 25.00 H new ATOM 0 HE21 GLN A 5 0.922 6.793 -5.861 1.00 25.00 H new ATOM 0 HE22 GLN A 5 0.910 7.850 -4.446 1.00 25.00 H new ATOM 77 N CYS A 6 -1.577 2.192 -5.586 1.00 25.00 N ATOM 78 CA CYS A 6 -2.146 1.944 -6.882 1.00 25.00 C ATOM 79 C CYS A 6 -3.655 1.593 -6.850 1.00 25.00 C ATOM 80 O CYS A 6 -4.497 2.192 -7.541 1.00 25.00 O ATOM 81 CB CYS A 6 -1.359 0.846 -7.638 1.00 25.00 C ATOM 82 SG CYS A 6 -1.953 0.330 -9.288 1.00 25.00 S ATOM 0 H CYS A 6 -1.401 1.357 -5.028 1.00 25.00 H new ATOM 0 HA CYS A 6 -2.060 2.888 -7.419 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -0.331 1.191 -7.748 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -1.332 -0.040 -7.003 1.00 25.00 H new ATOM 87 N CYS A 7 -4.048 0.625 -6.022 1.00 25.00 N ATOM 88 CA CYS A 7 -5.426 0.110 -6.067 1.00 25.00 C ATOM 89 C CYS A 7 -6.530 0.924 -5.394 1.00 25.00 C ATOM 90 O CYS A 7 -7.717 0.740 -5.636 1.00 25.00 O ATOM 91 CB CYS A 7 -5.443 -1.313 -5.467 1.00 25.00 C ATOM 92 SG CYS A 7 -4.096 -2.315 -6.138 1.00 25.00 S ATOM 0 H CYS A 7 -3.449 0.186 -5.323 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.676 0.158 -7.127 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -5.353 -1.255 -4.382 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -6.399 -1.791 -5.682 1.00 25.00 H new ATOM 97 N THR A 8 -6.147 1.832 -4.499 1.00 25.00 N ATOM 98 CA THR A 8 -7.095 2.665 -3.765 1.00 25.00 C ATOM 99 C THR A 8 -7.888 3.597 -4.692 1.00 25.00 C ATOM 100 O THR A 8 -8.963 4.078 -4.338 1.00 25.00 O ATOM 101 CB THR A 8 -6.371 3.495 -2.633 1.00 25.00 C ATOM 102 OG1 THR A 8 -7.330 3.928 -1.691 1.00 25.00 O ATOM 103 CG2 THR A 8 -5.643 4.726 -3.168 1.00 25.00 C ATOM 0 H THR A 8 -5.171 2.010 -4.263 1.00 25.00 H new ATOM 0 HA THR A 8 -7.808 1.987 -3.295 1.00 25.00 H new ATOM 0 HB THR A 8 -5.629 2.835 -2.184 1.00 25.00 H new ATOM 0 HG1 THR A 8 -6.886 4.443 -0.985 1.00 25.00 H new ATOM 0 HG21 THR A 8 -5.166 5.254 -2.342 1.00 25.00 H new ATOM 0 HG22 THR A 8 -4.885 4.416 -3.887 1.00 25.00 H new ATOM 0 HG23 THR A 8 -6.358 5.388 -3.657 1.00 25.00 H new ATOM 111 N SER A 9 -7.418 3.813 -5.906 1.00 25.00 N ATOM 112 CA SER A 9 -8.145 4.665 -6.853 1.00 25.00 C ATOM 113 C SER A 9 -7.884 4.043 -8.214 1.00 25.00 C ATOM 114 O SER A 9 -7.325 2.966 -8.290 1.00 25.00 O ATOM 115 CB SER A 9 -7.611 6.106 -6.790 1.00 25.00 C ATOM 116 OG SER A 9 -8.405 6.968 -7.606 1.00 25.00 O ATOM 0 H SER A 9 -6.548 3.420 -6.265 1.00 25.00 H new ATOM 0 HA SER A 9 -9.211 4.721 -6.633 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.622 6.460 -5.759 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.574 6.131 -7.125 1.00 25.00 H new ATOM 0 HG SER A 9 -8.054 7.882 -7.555 1.00 25.00 H new ATOM 122 N ILE A 10 -8.250 4.743 -9.293 1.00 25.00 N ATOM 123 CA ILE A 10 -8.045 4.256 -10.676 1.00 25.00 C ATOM 124 C ILE A 10 -6.588 4.445 -10.978 1.00 25.00 C ATOM 125 O ILE A 10 -6.038 5.552 -10.985 1.00 25.00 O ATOM 126 CB ILE A 10 -8.871 5.124 -11.717 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.372 5.122 -11.356 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.649 4.637 -13.196 1.00 25.00 C ATOM 129 CD1 ILE A 10 -11.122 3.754 -11.547 1.00 25.00 C ATOM 0 H ILE A 10 -8.695 5.659 -9.241 1.00 25.00 H new ATOM 0 HA ILE A 10 -8.369 3.218 -10.756 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.500 6.147 -11.657 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.476 5.429 -10.315 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.873 5.877 -11.963 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.233 5.258 -13.875 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.592 4.716 -13.450 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.968 3.599 -13.289 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -12.168 3.870 -11.264 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -11.061 3.448 -12.591 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.658 2.994 -10.919 1.00 25.00 H new ATOM 141 N CYS A 11 -5.938 3.289 -11.179 1.00 25.00 N ATOM 142 CA CYS A 11 -4.508 3.230 -11.373 1.00 25.00 C ATOM 143 C CYS A 11 -4.213 3.280 -12.869 1.00 25.00 C ATOM 144 O CYS A 11 -5.016 2.837 -13.717 1.00 25.00 O ATOM 145 CB CYS A 11 -3.979 1.946 -10.761 1.00 25.00 C ATOM 146 SG CYS A 11 -2.222 1.980 -10.358 1.00 25.00 S ATOM 0 H CYS A 11 -6.400 2.380 -11.209 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.018 4.075 -10.889 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -4.543 1.731 -9.853 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -4.164 1.125 -11.453 1.00 25.00 H new ATOM 151 N SER A 12 -3.078 3.871 -13.218 1.00 25.00 N ATOM 152 CA SER A 12 -2.777 4.134 -14.628 1.00 25.00 C ATOM 153 C SER A 12 -1.466 3.476 -15.078 1.00 25.00 C ATOM 154 O SER A 12 -0.515 3.257 -14.338 1.00 25.00 O ATOM 155 CB SER A 12 -2.670 5.652 -14.867 1.00 25.00 C ATOM 156 OG SER A 12 -1.536 6.222 -14.264 1.00 25.00 O ATOM 0 H SER A 12 -2.359 4.175 -12.561 1.00 25.00 H new ATOM 0 HA SER A 12 -3.592 3.706 -15.211 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.640 5.845 -15.939 1.00 25.00 H new ATOM 0 HB3 SER A 12 -3.565 6.140 -14.480 1.00 25.00 H new ATOM 0 HG SER A 12 -1.516 7.184 -14.448 1.00 25.00 H new ATOM 162 N LEU A 13 -1.388 3.249 -16.388 1.00 25.00 N ATOM 163 CA LEU A 13 -0.228 2.609 -17.005 1.00 25.00 C ATOM 164 C LEU A 13 0.982 3.504 -16.778 1.00 25.00 C ATOM 165 O LEU A 13 2.186 2.976 -16.564 1.00 25.00 O ATOM 166 CB LEU A 13 -0.442 2.359 -18.500 1.00 25.00 C ATOM 167 CG LEU A 13 -1.213 1.100 -18.743 1.00 25.00 C ATOM 168 CD1 LEU A 13 -2.716 1.228 -18.389 1.00 25.00 C ATOM 169 CD2 LEU A 13 -1.053 0.637 -20.182 1.00 25.00 C ATOM 0 H LEU A 13 -2.123 3.502 -17.048 1.00 25.00 H new ATOM 0 HA LEU A 13 -0.071 1.633 -16.546 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.975 3.203 -18.938 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.524 2.297 -19.001 1.00 25.00 H new ATOM 0 HG LEU A 13 -0.791 0.352 -18.072 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -3.219 0.281 -18.588 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -2.821 1.480 -17.334 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -3.167 2.013 -18.996 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.622 -0.280 -20.335 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -1.422 1.410 -20.856 1.00 25.00 H new ATOM 0 HD23 LEU A 13 0.001 0.448 -20.389 1.00 25.00 H new ATOM 181 N TYR A 14 0.811 4.811 -16.705 1.00 25.00 N ATOM 182 CA TYR A 14 1.863 5.712 -16.366 1.00 25.00 C ATOM 183 C TYR A 14 2.475 5.402 -15.053 1.00 25.00 C ATOM 184 O TYR A 14 3.693 5.294 -14.906 1.00 25.00 O ATOM 185 CB TYR A 14 1.412 7.214 -16.543 1.00 25.00 C ATOM 186 CG TYR A 14 2.572 8.153 -16.120 1.00 25.00 C ATOM 187 CD1 TYR A 14 3.755 8.247 -16.860 1.00 25.00 C ATOM 188 CD2 TYR A 14 2.486 8.836 -14.932 1.00 25.00 C ATOM 189 CE1 TYR A 14 4.945 9.128 -16.411 1.00 25.00 C ATOM 190 CE2 TYR A 14 3.492 9.588 -14.419 1.00 25.00 C ATOM 191 CZ TYR A 14 4.695 9.751 -15.033 1.00 25.00 C ATOM 192 OH TYR A 14 5.691 10.449 -14.476 1.00 25.00 O ATOM 0 H TYR A 14 -0.082 5.270 -16.885 1.00 25.00 H new ATOM 0 HA TYR A 14 2.674 5.565 -17.079 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.136 7.403 -17.581 1.00 25.00 H new ATOM 0 HB3 TYR A 14 0.528 7.414 -15.937 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.841 7.684 -17.778 1.00 25.00 H new ATOM 0 HD2 TYR A 14 1.564 8.771 -14.373 1.00 25.00 H new ATOM 0 HE1 TYR A 14 5.840 9.284 -16.995 1.00 25.00 H new ATOM 0 HE2 TYR A 14 3.329 10.083 -13.473 1.00 25.00 H new ATOM 0 HH TYR A 14 5.403 10.792 -13.604 1.00 25.00 H new ATOM 202 N GLN A 15 1.574 5.250 -14.071 1.00 25.00 N ATOM 203 CA GLN A 15 1.968 4.960 -12.693 1.00 25.00 C ATOM 204 C GLN A 15 2.606 3.571 -12.583 1.00 25.00 C ATOM 205 O GLN A 15 3.568 3.413 -11.894 1.00 25.00 O ATOM 206 CB GLN A 15 0.767 5.124 -11.742 1.00 25.00 C ATOM 207 CG GLN A 15 0.397 6.612 -11.553 1.00 25.00 C ATOM 208 CD GLN A 15 1.565 7.429 -11.050 1.00 25.00 C ATOM 209 OE1 GLN A 15 2.246 8.081 -11.836 1.00 25.00 O ATOM 210 NE2 GLN A 15 1.782 7.422 -9.775 1.00 25.00 N ATOM 0 H GLN A 15 0.566 5.324 -14.211 1.00 25.00 H new ATOM 0 HA GLN A 15 2.727 5.681 -12.389 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -0.091 4.582 -12.140 1.00 25.00 H new ATOM 0 HB3 GLN A 15 1.004 4.681 -10.775 1.00 25.00 H new ATOM 0 HG2 GLN A 15 0.050 7.022 -12.501 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -0.431 6.693 -10.849 1.00 25.00 H new ATOM 0 HE21 GLN A 15 1.189 6.864 -9.160 1.00 25.00 H new ATOM 0 HE22 GLN A 15 2.546 7.974 -9.385 1.00 25.00 H new ATOM 219 N LEU A 16 2.104 2.638 -13.363 1.00 25.00 N ATOM 220 CA LEU A 16 2.663 1.286 -13.389 1.00 25.00 C ATOM 221 C LEU A 16 4.146 1.291 -13.770 1.00 25.00 C ATOM 222 O LEU A 16 4.924 0.532 -13.230 1.00 25.00 O ATOM 223 CB LEU A 16 1.899 0.400 -14.394 1.00 25.00 C ATOM 224 CG LEU A 16 0.982 -0.652 -13.767 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.139 -0.044 -12.881 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.320 -1.426 -14.959 1.00 25.00 C ATOM 0 H LEU A 16 1.312 2.781 -13.989 1.00 25.00 H new ATOM 0 HA LEU A 16 2.559 0.883 -12.381 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.300 1.043 -15.039 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.623 -0.106 -15.032 1.00 25.00 H new ATOM 0 HG LEU A 16 1.576 -1.290 -13.113 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.752 -0.846 -12.468 1.00 25.00 H new ATOM 0 HD12 LEU A 16 0.309 0.526 -12.067 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.763 0.615 -13.485 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.348 -2.193 -14.568 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -0.249 -0.729 -15.575 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.096 -1.895 -15.564 1.00 25.00 H new ATOM 238 N GLU A 17 4.546 2.217 -14.644 1.00 25.00 N ATOM 239 CA GLU A 17 5.972 2.375 -14.994 1.00 25.00 C ATOM 240 C GLU A 17 6.884 2.561 -13.770 1.00 25.00 C ATOM 241 O GLU A 17 8.026 2.161 -13.792 1.00 25.00 O ATOM 242 CB GLU A 17 6.242 3.578 -15.904 1.00 25.00 C ATOM 243 CG GLU A 17 5.523 3.485 -17.198 1.00 25.00 C ATOM 244 CD GLU A 17 5.842 4.613 -18.076 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.216 5.662 -18.092 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.906 4.413 -18.759 1.00 25.00 O ATOM 0 H GLU A 17 3.918 2.864 -15.120 1.00 25.00 H new ATOM 0 HA GLU A 17 6.201 1.441 -15.507 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.943 4.492 -15.391 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.313 3.654 -16.092 1.00 25.00 H new ATOM 0 HG2 GLU A 17 5.786 2.551 -17.695 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.449 3.457 -17.016 1.00 25.00 H new ATOM 254 N ASN A 18 6.392 3.216 -12.732 1.00 25.00 N ATOM 255 CA ASN A 18 7.221 3.489 -11.557 1.00 25.00 C ATOM 256 C ASN A 18 7.530 2.224 -10.775 1.00 25.00 C ATOM 257 O ASN A 18 8.344 2.276 -9.838 1.00 25.00 O ATOM 258 CB ASN A 18 6.532 4.455 -10.600 1.00 25.00 C ATOM 259 CG ASN A 18 6.199 5.789 -11.238 1.00 25.00 C ATOM 260 OD1 ASN A 18 6.897 6.323 -12.065 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.092 6.322 -10.857 1.00 25.00 N ATOM 0 H ASN A 18 5.436 3.567 -12.673 1.00 25.00 H new ATOM 0 HA ASN A 18 8.143 3.925 -11.941 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.615 3.997 -10.229 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.176 4.623 -9.737 1.00 25.00 H new ATOM 0 HD21 ASN A 18 4.791 7.211 -11.255 1.00 25.00 H new ATOM 0 HD22 ASN A 18 4.516 5.855 -10.157 1.00 25.00 H new ATOM 268 N TYR A 19 6.917 1.085 -11.137 1.00 25.00 N ATOM 269 CA TYR A 19 7.124 -0.160 -10.416 1.00 25.00 C ATOM 270 C TYR A 19 8.033 -1.084 -11.220 1.00 25.00 C ATOM 271 O TYR A 19 8.145 -2.256 -10.944 1.00 25.00 O ATOM 272 CB TYR A 19 5.792 -0.840 -10.101 1.00 25.00 C ATOM 273 CG TYR A 19 4.824 0.036 -9.241 1.00 25.00 C ATOM 274 CD1 TYR A 19 4.015 1.001 -9.856 1.00 25.00 C ATOM 275 CD2 TYR A 19 4.765 -0.140 -7.831 1.00 25.00 C ATOM 276 CE1 TYR A 19 3.078 1.713 -9.109 1.00 25.00 C ATOM 277 CE2 TYR A 19 3.860 0.618 -7.058 1.00 25.00 C ATOM 278 CZ TYR A 19 3.016 1.531 -7.715 1.00 25.00 C ATOM 279 OH TYR A 19 2.082 2.302 -7.048 1.00 25.00 O ATOM 0 H TYR A 19 6.276 1.011 -11.927 1.00 25.00 H new ATOM 0 HA TYR A 19 7.610 0.066 -9.467 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.297 -1.100 -11.037 1.00 25.00 H new ATOM 0 HB3 TYR A 19 5.987 -1.774 -9.574 1.00 25.00 H new ATOM 0 HD1 TYR A 19 4.118 1.194 -10.914 1.00 25.00 H new ATOM 0 HD2 TYR A 19 5.415 -0.856 -7.350 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.403 2.401 -9.597 1.00 25.00 H new ATOM 0 HE2 TYR A 19 3.816 0.500 -5.985 1.00 25.00 H new ATOM 0 HH TYR A 19 1.542 1.729 -6.464 1.00 25.00 H new ATOM 289 N CYS A 20 8.632 -0.520 -12.282 1.00 25.00 N ATOM 290 CA CYS A 20 9.528 -1.281 -13.099 1.00 25.00 C ATOM 291 C CYS A 20 10.809 -0.423 -13.216 1.00 25.00 C ATOM 292 O CYS A 20 10.829 0.749 -12.832 1.00 25.00 O ATOM 293 CB CYS A 20 8.931 -1.567 -14.484 1.00 25.00 C ATOM 294 SG CYS A 20 9.795 -2.916 -15.352 1.00 25.00 S ATOM 0 H CYS A 20 8.500 0.448 -12.574 1.00 25.00 H new ATOM 0 HA CYS A 20 9.730 -2.257 -12.658 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.878 -1.825 -14.376 1.00 25.00 H new ATOM 0 HB3 CYS A 20 8.977 -0.662 -15.090 1.00 25.00 H new ATOM 299 N ASN A 21 11.888 -1.014 -13.789 1.00 25.00 N ATOM 300 CA ASN A 21 13.125 -0.274 -14.083 1.00 25.00 C ATOM 301 C ASN A 21 13.045 0.260 -15.508 1.00 25.00 C ATOM 302 O ASN A 21 12.706 -0.437 -16.431 1.00 25.00 O ATOM 303 CB ASN A 21 14.331 -1.208 -13.880 1.00 25.00 C ATOM 304 CG ASN A 21 14.276 -1.813 -12.494 1.00 25.00 C ATOM 305 OD1 ASN A 21 13.849 -2.914 -12.230 1.00 25.00 O ATOM 306 ND2 ASN A 21 14.727 -1.027 -11.509 1.00 25.00 N ATOM 307 OXT ASN A 21 13.262 1.540 -15.640 1.00 25.00 O ATOM 0 H ASN A 21 11.919 -1.999 -14.053 1.00 25.00 H new ATOM 0 HA ASN A 21 13.247 0.574 -13.409 1.00 25.00 H new ATOM 0 HB2 ASN A 21 14.324 -1.996 -14.633 1.00 25.00 H new ATOM 0 HB3 ASN A 21 15.260 -0.653 -14.009 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.709 -1.357 -10.544 1.00 25.00 H new ATOM 0 HD22 ASN A 21 15.089 -0.098 -11.723 1.00 25.00 H new ATOM 316 N PHE B 1 -6.699 -2.894 -23.193 1.00 25.00 N ATOM 317 CA PHE B 1 -6.572 -2.379 -21.797 1.00 25.00 C ATOM 318 C PHE B 1 -7.735 -1.576 -21.282 1.00 25.00 C ATOM 319 O PHE B 1 -8.428 -0.872 -22.001 1.00 25.00 O ATOM 320 CB PHE B 1 -5.308 -1.475 -21.691 1.00 25.00 C ATOM 321 CG PHE B 1 -4.203 -2.136 -20.914 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.221 -2.171 -19.506 1.00 25.00 C ATOM 323 CD2 PHE B 1 -3.162 -2.705 -21.602 1.00 25.00 C ATOM 324 CE1 PHE B 1 -3.159 -2.764 -18.807 1.00 25.00 C ATOM 325 CE2 PHE B 1 -2.104 -3.318 -20.918 1.00 25.00 C ATOM 326 CZ PHE B 1 -2.116 -3.333 -19.532 1.00 25.00 C ATOM 0 H1 PHE B 1 -5.845 -3.431 -23.444 1.00 25.00 H new ATOM 0 H2 PHE B 1 -7.530 -3.515 -23.260 1.00 25.00 H new ATOM 0 H3 PHE B 1 -6.811 -2.095 -23.849 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.517 -3.279 -21.184 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -4.952 -1.232 -22.692 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -5.575 -0.534 -21.211 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -5.051 -1.742 -18.965 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -3.158 -2.680 -22.682 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.151 -2.779 -17.727 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -1.290 -3.773 -21.463 1.00 25.00 H new ATOM 0 HZ PHE B 1 -1.297 -3.797 -19.002 1.00 25.00 H new ATOM 337 N VAL B 2 -7.909 -1.679 -19.932 1.00 25.00 N ATOM 338 CA VAL B 2 -8.914 -0.925 -19.194 1.00 25.00 C ATOM 339 C VAL B 2 -8.228 -0.329 -17.966 1.00 25.00 C ATOM 340 O VAL B 2 -7.372 -0.992 -17.314 1.00 25.00 O ATOM 341 CB VAL B 2 -10.178 -1.840 -18.873 1.00 25.00 C ATOM 342 CG1 VAL B 2 -9.812 -3.260 -18.348 1.00 25.00 C ATOM 343 CG2 VAL B 2 -11.148 -1.114 -17.849 1.00 25.00 C ATOM 0 H VAL B 2 -7.346 -2.293 -19.344 1.00 25.00 H new ATOM 0 HA VAL B 2 -9.320 -0.100 -19.780 1.00 25.00 H new ATOM 0 HB VAL B 2 -10.687 -1.987 -19.826 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -10.725 -3.822 -18.152 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -9.218 -3.783 -19.097 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -9.237 -3.170 -17.426 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -12.005 -1.755 -17.643 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -10.613 -0.913 -16.921 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -11.493 -0.174 -18.279 1.00 25.00 H new ATOM 353 N ASN B 3 -8.518 0.909 -17.690 1.00 25.00 N ATOM 354 CA ASN B 3 -7.963 1.603 -16.565 1.00 25.00 C ATOM 355 C ASN B 3 -8.943 1.463 -15.388 1.00 25.00 C ATOM 356 O ASN B 3 -10.010 2.085 -15.368 1.00 25.00 O ATOM 357 CB ASN B 3 -7.755 3.091 -16.933 1.00 25.00 C ATOM 358 CG ASN B 3 -6.563 3.268 -17.859 1.00 25.00 C ATOM 359 OD1 ASN B 3 -6.286 2.473 -18.755 1.00 25.00 O ATOM 360 ND2 ASN B 3 -5.829 4.319 -17.655 1.00 25.00 N ATOM 0 H ASN B 3 -9.157 1.474 -18.249 1.00 25.00 H new ATOM 0 HA ASN B 3 -6.997 1.183 -16.286 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -8.653 3.478 -17.414 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.603 3.675 -16.025 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -5.012 4.492 -18.241 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -6.069 4.971 -16.909 1.00 25.00 H new ATOM 367 N GLN B 4 -8.601 0.606 -14.436 1.00 25.00 N ATOM 368 CA GLN B 4 -9.459 0.346 -13.267 1.00 25.00 C ATOM 369 C GLN B 4 -8.559 0.198 -12.005 1.00 25.00 C ATOM 370 O GLN B 4 -7.430 0.671 -11.981 1.00 25.00 O ATOM 371 CB GLN B 4 -10.367 -0.905 -13.498 1.00 25.00 C ATOM 372 CG GLN B 4 -11.855 -0.711 -13.045 1.00 25.00 C ATOM 373 CD GLN B 4 -12.711 -0.005 -14.096 1.00 25.00 C ATOM 374 OE1 GLN B 4 -13.386 -0.655 -14.881 1.00 25.00 O ATOM 375 NE2 GLN B 4 -12.786 1.322 -14.031 1.00 25.00 N ATOM 0 H GLN B 4 -7.732 0.072 -14.442 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.136 1.186 -13.114 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -10.352 -1.160 -14.558 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.943 -1.752 -12.960 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -12.292 -1.685 -12.823 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -11.875 -0.134 -12.120 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -12.208 1.833 -13.364 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -13.421 1.828 -14.648 1.00 25.00 H new ATOM 384 N HIS B 5 -9.071 -0.454 -10.986 1.00 25.00 N ATOM 385 CA HIS B 5 -8.336 -0.682 -9.755 1.00 25.00 C ATOM 386 C HIS B 5 -7.443 -1.938 -9.980 1.00 25.00 C ATOM 387 O HIS B 5 -7.790 -3.056 -9.570 1.00 25.00 O ATOM 388 CB HIS B 5 -9.271 -0.896 -8.566 1.00 25.00 C ATOM 389 CG HIS B 5 -10.112 0.317 -8.279 1.00 25.00 C ATOM 390 ND1 HIS B 5 -9.741 1.300 -7.399 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.342 0.743 -8.746 1.00 25.00 C ATOM 392 CE1 HIS B 5 -10.699 2.240 -7.325 1.00 25.00 C ATOM 393 NE2 HIS B 5 -11.645 1.930 -8.149 1.00 25.00 N ATOM 0 H HIS B 5 -10.013 -0.844 -10.984 1.00 25.00 H new ATOM 0 HA HIS B 5 -7.732 0.194 -9.518 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.921 -1.748 -8.766 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.682 -1.145 -7.683 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -8.865 1.316 -6.876 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -11.959 0.222 -9.463 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -10.681 3.109 -6.684 1.00 25.00 H new ATOM 402 N LEU B 6 -6.364 -1.743 -10.714 1.00 25.00 N ATOM 403 CA LEU B 6 -5.453 -2.849 -11.051 1.00 25.00 C ATOM 404 C LEU B 6 -4.778 -3.354 -9.770 1.00 25.00 C ATOM 405 O LEU B 6 -3.934 -2.709 -9.215 1.00 25.00 O ATOM 406 CB LEU B 6 -4.361 -2.406 -12.027 1.00 25.00 C ATOM 407 CG LEU B 6 -4.764 -2.201 -13.499 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.693 -1.355 -14.184 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.913 -3.539 -14.293 1.00 25.00 C ATOM 0 H LEU B 6 -6.087 -0.837 -11.093 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.044 -3.635 -11.522 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.941 -1.470 -11.660 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.562 -3.147 -11.997 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.738 -1.712 -13.498 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.964 -1.201 -15.228 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.616 -0.390 -13.683 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.734 -1.869 -14.130 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.198 -3.321 -15.322 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.964 -4.074 -14.285 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -5.681 -4.156 -13.826 1.00 25.00 H new ATOM 421 N CYS B 7 -5.198 -4.540 -9.303 1.00 25.00 N ATOM 422 CA CYS B 7 -4.617 -5.188 -8.149 1.00 25.00 C ATOM 423 C CYS B 7 -4.474 -6.702 -8.403 1.00 25.00 C ATOM 424 O CYS B 7 -4.931 -7.270 -9.427 1.00 25.00 O ATOM 425 CB CYS B 7 -5.506 -4.935 -6.943 1.00 25.00 C ATOM 426 SG CYS B 7 -4.565 -4.205 -5.518 1.00 25.00 S ATOM 0 H CYS B 7 -5.958 -5.069 -9.730 1.00 25.00 H new ATOM 0 HA CYS B 7 -3.624 -4.780 -7.961 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -6.315 -4.261 -7.225 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -5.966 -5.872 -6.630 1.00 25.00 H new ATOM 444 N SER B 9 -2.893 -10.512 -9.100 1.00 25.00 N ATOM 445 CA SER B 9 -2.154 -11.049 -10.265 1.00 25.00 C ATOM 446 C SER B 9 -2.345 -10.161 -11.493 1.00 25.00 C ATOM 447 O SER B 9 -1.409 -9.909 -12.242 1.00 25.00 O ATOM 448 CB SER B 9 -2.585 -12.477 -10.573 1.00 25.00 C ATOM 449 OG SER B 9 -1.716 -13.029 -11.582 1.00 25.00 O ATOM 0 HA SER B 9 -1.095 -11.057 -10.009 1.00 25.00 H new ATOM 0 HB2 SER B 9 -2.544 -13.085 -9.669 1.00 25.00 H new ATOM 0 HB3 SER B 9 -3.618 -12.491 -10.919 1.00 25.00 H new ATOM 0 HG SER B 9 -1.989 -13.949 -11.782 1.00 25.00 H new ATOM 455 N HIS B 10 -3.518 -9.557 -11.633 1.00 25.00 N ATOM 456 CA HIS B 10 -3.724 -8.645 -12.748 1.00 25.00 C ATOM 457 C HIS B 10 -2.807 -7.440 -12.731 1.00 25.00 C ATOM 458 O HIS B 10 -2.443 -6.987 -13.805 1.00 25.00 O ATOM 459 CB HIS B 10 -5.111 -8.107 -12.792 1.00 25.00 C ATOM 460 CG HIS B 10 -6.089 -9.031 -13.449 1.00 25.00 C ATOM 461 ND1 HIS B 10 -6.291 -9.108 -14.819 1.00 25.00 N ATOM 462 CD2 HIS B 10 -6.967 -9.938 -12.918 1.00 25.00 C ATOM 463 CE1 HIS B 10 -7.190 -10.049 -15.070 1.00 25.00 C ATOM 464 NE2 HIS B 10 -7.626 -10.552 -13.946 1.00 25.00 N ATOM 0 H HIS B 10 -4.317 -9.676 -11.010 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.509 -9.263 -13.620 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -5.445 -7.901 -11.775 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.107 -7.156 -13.325 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -7.114 -10.135 -11.866 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.513 -10.354 -16.054 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -8.336 -11.278 -13.852 1.00 25.00 H new ATOM 473 N LEU B 11 -2.409 -6.973 -11.567 1.00 25.00 N ATOM 474 CA LEU B 11 -1.462 -5.837 -11.507 1.00 25.00 C ATOM 475 C LEU B 11 -0.140 -6.244 -12.038 1.00 25.00 C ATOM 476 O LEU B 11 0.483 -5.511 -12.768 1.00 25.00 O ATOM 477 CB LEU B 11 -1.372 -5.297 -10.073 1.00 25.00 C ATOM 478 CG LEU B 11 -0.460 -4.131 -9.616 1.00 25.00 C ATOM 479 CD1 LEU B 11 1.053 -4.610 -9.595 1.00 25.00 C ATOM 480 CD2 LEU B 11 -0.545 -2.881 -10.485 1.00 25.00 C ATOM 0 H LEU B 11 -2.706 -7.338 -10.662 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.828 -5.026 -12.136 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.387 -5.008 -9.798 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -1.103 -6.149 -9.449 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.820 -3.858 -8.624 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.691 -3.787 -9.273 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.161 -5.445 -8.903 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.348 -4.928 -10.595 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.126 -2.118 -10.091 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.255 -3.127 -11.506 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.567 -2.503 -10.480 1.00 25.00 H new ATOM 492 N VAL B 12 0.301 -7.438 -11.674 1.00 25.00 N ATOM 493 CA VAL B 12 1.626 -7.979 -12.090 1.00 25.00 C ATOM 494 C VAL B 12 1.645 -8.176 -13.589 1.00 25.00 C ATOM 495 O VAL B 12 2.660 -7.841 -14.258 1.00 25.00 O ATOM 496 CB VAL B 12 1.869 -9.319 -11.381 1.00 25.00 C ATOM 497 CG1 VAL B 12 3.218 -9.966 -11.860 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.880 -9.063 -9.887 1.00 25.00 C ATOM 0 H VAL B 12 -0.234 -8.074 -11.083 1.00 25.00 H new ATOM 0 HA VAL B 12 2.413 -7.277 -11.815 1.00 25.00 H new ATOM 0 HB VAL B 12 1.076 -10.025 -11.626 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.370 -10.914 -11.345 1.00 25.00 H new ATOM 0 HG12 VAL B 12 3.177 -10.140 -12.935 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.045 -9.293 -11.633 1.00 25.00 H new ATOM 0 HG21 VAL B 12 2.051 -10.001 -9.358 1.00 25.00 H new ATOM 0 HG22 VAL B 12 2.676 -8.359 -9.644 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.921 -8.645 -9.582 1.00 25.00 H new ATOM 508 N GLU B 13 0.569 -8.689 -14.097 1.00 25.00 N ATOM 509 CA GLU B 13 0.479 -8.941 -15.538 1.00 25.00 C ATOM 510 C GLU B 13 0.409 -7.632 -16.304 1.00 25.00 C ATOM 511 O GLU B 13 0.986 -7.495 -17.366 1.00 25.00 O ATOM 512 CB GLU B 13 -0.782 -9.772 -15.853 1.00 25.00 C ATOM 513 CG GLU B 13 -0.893 -10.107 -17.362 1.00 25.00 C ATOM 514 CD GLU B 13 -2.113 -10.900 -17.703 1.00 25.00 C ATOM 515 OE1 GLU B 13 -2.615 -11.714 -16.972 1.00 25.00 O ATOM 516 OE2 GLU B 13 -2.661 -10.575 -18.797 1.00 25.00 O ATOM 0 H GLU B 13 -0.260 -8.946 -13.561 1.00 25.00 H new ATOM 0 HA GLU B 13 1.369 -9.491 -15.843 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -0.760 -10.697 -15.277 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -1.668 -9.221 -15.538 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -0.900 -9.179 -17.934 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.008 -10.664 -17.669 1.00 25.00 H new ATOM 524 N ALA B 14 -0.318 -6.662 -15.774 1.00 25.00 N ATOM 525 CA ALA B 14 -0.348 -5.356 -16.458 1.00 25.00 C ATOM 526 C ALA B 14 1.044 -4.698 -16.382 1.00 25.00 C ATOM 527 O ALA B 14 1.474 -4.043 -17.324 1.00 25.00 O ATOM 528 CB ALA B 14 -1.416 -4.499 -15.848 1.00 25.00 C ATOM 0 H ALA B 14 -0.871 -6.732 -14.920 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.590 -5.485 -17.513 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.440 -3.533 -16.352 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.383 -4.990 -15.958 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -1.203 -4.350 -14.789 1.00 25.00 H new ATOM 534 N LEU B 15 1.757 -4.895 -15.270 1.00 25.00 N ATOM 535 CA LEU B 15 3.110 -4.414 -15.150 1.00 25.00 C ATOM 536 C LEU B 15 4.025 -5.061 -16.205 1.00 25.00 C ATOM 537 O LEU B 15 4.803 -4.380 -16.839 1.00 25.00 O ATOM 538 CB LEU B 15 3.647 -4.773 -13.760 1.00 25.00 C ATOM 539 CG LEU B 15 4.302 -3.653 -12.943 1.00 25.00 C ATOM 540 CD1 LEU B 15 4.629 -4.180 -11.579 1.00 25.00 C ATOM 541 CD2 LEU B 15 5.576 -3.159 -13.694 1.00 25.00 C ATOM 0 H LEU B 15 1.408 -5.386 -14.447 1.00 25.00 H new ATOM 0 HA LEU B 15 3.104 -3.335 -15.301 1.00 25.00 H new ATOM 0 HB2 LEU B 15 2.821 -5.178 -13.175 1.00 25.00 H new ATOM 0 HB3 LEU B 15 4.377 -5.574 -13.878 1.00 25.00 H new ATOM 0 HG LEU B 15 3.628 -2.804 -12.827 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.096 -3.393 -10.987 1.00 25.00 H new ATOM 0 HD12 LEU B 15 3.714 -4.509 -11.087 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.316 -5.022 -11.669 1.00 25.00 H new ATOM 0 HD21 LEU B 15 6.050 -2.362 -13.121 1.00 25.00 H new ATOM 0 HD22 LEU B 15 6.275 -3.988 -13.809 1.00 25.00 H new ATOM 0 HD23 LEU B 15 5.295 -2.782 -14.677 1.00 25.00 H new ATOM 553 N TYR B 16 3.885 -6.351 -16.438 1.00 25.00 N ATOM 554 CA TYR B 16 4.617 -7.005 -17.458 1.00 25.00 C ATOM 555 C TYR B 16 4.342 -6.438 -18.833 1.00 25.00 C ATOM 556 O TYR B 16 5.253 -6.231 -19.623 1.00 25.00 O ATOM 557 CB TYR B 16 4.296 -8.491 -17.435 1.00 25.00 C ATOM 558 CG TYR B 16 5.109 -9.266 -18.444 1.00 25.00 C ATOM 559 CD1 TYR B 16 6.486 -9.557 -18.166 1.00 25.00 C ATOM 560 CD2 TYR B 16 4.566 -9.716 -19.643 1.00 25.00 C ATOM 561 CE1 TYR B 16 7.261 -10.288 -19.080 1.00 25.00 C ATOM 562 CE2 TYR B 16 5.355 -10.439 -20.547 1.00 25.00 C ATOM 563 CZ TYR B 16 6.683 -10.746 -20.248 1.00 25.00 C ATOM 564 OH TYR B 16 7.400 -11.489 -21.149 1.00 25.00 O ATOM 0 H TYR B 16 3.255 -6.959 -15.915 1.00 25.00 H new ATOM 0 HA TYR B 16 5.676 -6.842 -17.256 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.486 -8.887 -16.437 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.235 -8.635 -17.638 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.931 -9.210 -17.245 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.533 -9.507 -19.878 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.301 -10.491 -18.872 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.931 -10.762 -21.486 1.00 25.00 H new ATOM 0 HH TYR B 16 6.828 -11.723 -21.909 1.00 25.00 H new ATOM 574 N LEU B 17 3.077 -6.146 -19.075 1.00 25.00 N ATOM 575 CA LEU B 17 2.651 -5.528 -20.347 1.00 25.00 C ATOM 576 C LEU B 17 3.195 -4.143 -20.543 1.00 25.00 C ATOM 577 O LEU B 17 3.577 -3.801 -21.668 1.00 25.00 O ATOM 578 CB LEU B 17 1.147 -5.490 -20.456 1.00 25.00 C ATOM 579 CG LEU B 17 0.513 -6.879 -20.655 1.00 25.00 C ATOM 580 CD1 LEU B 17 -0.947 -6.819 -20.426 1.00 25.00 C ATOM 581 CD2 LEU B 17 0.819 -7.463 -22.068 1.00 25.00 C ATOM 0 H LEU B 17 2.317 -6.321 -18.417 1.00 25.00 H new ATOM 0 HA LEU B 17 3.064 -6.160 -21.133 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.736 -5.037 -19.554 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.867 -4.848 -21.291 1.00 25.00 H new ATOM 0 HG LEU B 17 0.960 -7.549 -19.921 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.379 -7.809 -20.571 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.142 -6.483 -19.407 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.397 -6.120 -21.131 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.353 -8.443 -22.165 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.421 -6.795 -22.832 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.897 -7.560 -22.196 1.00 25.00 H new ATOM 593 N VAL B 18 3.261 -3.329 -19.494 1.00 25.00 N ATOM 594 CA VAL B 18 3.847 -2.001 -19.612 1.00 25.00 C ATOM 595 C VAL B 18 5.348 -2.077 -19.852 1.00 25.00 C ATOM 596 O VAL B 18 5.871 -1.341 -20.688 1.00 25.00 O ATOM 597 CB VAL B 18 3.493 -1.212 -18.280 1.00 25.00 C ATOM 598 CG1 VAL B 18 4.348 0.052 -18.092 1.00 25.00 C ATOM 599 CG2 VAL B 18 2.012 -0.821 -18.292 1.00 25.00 C ATOM 0 H VAL B 18 2.919 -3.564 -18.562 1.00 25.00 H new ATOM 0 HA VAL B 18 3.438 -1.475 -20.475 1.00 25.00 H new ATOM 0 HB VAL B 18 3.709 -1.880 -17.446 1.00 25.00 H new ATOM 0 HG11 VAL B 18 4.062 0.550 -17.166 1.00 25.00 H new ATOM 0 HG12 VAL B 18 5.401 -0.225 -18.045 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.188 0.728 -18.932 1.00 25.00 H new ATOM 0 HG21 VAL B 18 1.771 -0.280 -17.377 1.00 25.00 H new ATOM 0 HG22 VAL B 18 1.811 -0.185 -19.154 1.00 25.00 H new ATOM 0 HG23 VAL B 18 1.399 -1.720 -18.354 1.00 25.00 H new ATOM 609 N CYS B 19 6.028 -2.915 -19.094 1.00 25.00 N ATOM 610 CA CYS B 19 7.487 -2.918 -19.140 1.00 25.00 C ATOM 611 C CYS B 19 8.077 -3.772 -20.316 1.00 25.00 C ATOM 612 O CYS B 19 9.257 -3.593 -20.729 1.00 25.00 O ATOM 613 CB CYS B 19 8.003 -3.387 -17.783 1.00 25.00 C ATOM 614 SG CYS B 19 9.550 -2.497 -17.333 1.00 25.00 S ATOM 0 H CYS B 19 5.612 -3.589 -18.452 1.00 25.00 H new ATOM 0 HA CYS B 19 7.828 -1.903 -19.345 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.244 -3.215 -17.020 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.190 -4.461 -17.811 1.00 25.00 H new ATOM 619 N GLY B 20 7.239 -4.657 -20.913 1.00 25.00 N ATOM 620 CA GLY B 20 7.649 -5.454 -22.059 1.00 25.00 C ATOM 621 C GLY B 20 8.301 -6.740 -21.600 1.00 25.00 C ATOM 622 O GLY B 20 8.405 -6.989 -20.422 1.00 25.00 O ATOM 0 H GLY B 20 6.280 -4.824 -20.608 1.00 25.00 H new ATOM 0 HA2 GLY B 20 6.783 -5.680 -22.682 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.345 -4.885 -22.675 1.00 25.00 H new ATOM 626 N GLU B 21 8.836 -7.492 -22.527 1.00 25.00 N ATOM 627 CA GLU B 21 9.476 -8.755 -22.227 1.00 25.00 C ATOM 628 C GLU B 21 10.775 -8.620 -21.429 1.00 25.00 C ATOM 629 O GLU B 21 11.365 -9.619 -21.028 1.00 25.00 O ATOM 630 CB GLU B 21 9.741 -9.543 -23.518 1.00 25.00 C ATOM 631 CG GLU B 21 8.447 -9.788 -24.307 1.00 25.00 C ATOM 632 CD GLU B 21 8.682 -10.535 -25.556 1.00 25.00 C ATOM 633 OE1 GLU B 21 8.659 -11.733 -25.638 1.00 25.00 O ATOM 634 OE2 GLU B 21 8.872 -9.788 -26.601 1.00 25.00 O ATOM 0 H GLU B 21 8.842 -7.248 -23.517 1.00 25.00 H new ATOM 0 HA GLU B 21 8.776 -9.296 -21.590 1.00 25.00 H new ATOM 0 HB2 GLU B 21 10.449 -8.995 -24.140 1.00 25.00 H new ATOM 0 HB3 GLU B 21 10.205 -10.499 -23.273 1.00 25.00 H new ATOM 0 HG2 GLU B 21 7.744 -10.340 -23.684 1.00 25.00 H new ATOM 0 HG3 GLU B 21 7.981 -8.831 -24.542 1.00 25.00 H new ATOM 642 N ARG B 22 11.208 -7.394 -21.189 1.00 25.00 N ATOM 643 CA ARG B 22 12.432 -7.170 -20.388 1.00 25.00 C ATOM 644 C ARG B 22 12.201 -7.649 -18.951 1.00 25.00 C ATOM 645 O ARG B 22 13.101 -8.146 -18.318 1.00 25.00 O ATOM 646 CB ARG B 22 12.818 -5.713 -20.332 1.00 25.00 C ATOM 647 CG ARG B 22 12.527 -4.843 -21.633 1.00 25.00 C ATOM 648 CD ARG B 22 13.186 -5.401 -22.916 1.00 25.00 C ATOM 649 NE ARG B 22 14.668 -5.339 -22.898 1.00 25.00 N ATOM 650 CZ ARG B 22 15.472 -5.715 -23.896 1.00 25.00 C ATOM 651 NH1 ARG B 22 15.011 -6.193 -25.030 1.00 25.00 N ATOM 652 NH2 ARG B 22 16.758 -5.524 -23.771 1.00 25.00 N ATOM 0 H ARG B 22 10.752 -6.545 -21.523 1.00 25.00 H new ATOM 0 HA ARG B 22 13.235 -7.728 -20.870 1.00 25.00 H new ATOM 0 HB2 ARG B 22 12.294 -5.255 -19.493 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.884 -5.652 -20.114 1.00 25.00 H new ATOM 0 HG2 ARG B 22 11.449 -4.783 -21.785 1.00 25.00 H new ATOM 0 HG3 ARG B 22 12.882 -3.826 -21.466 1.00 25.00 H new ATOM 0 HD2 ARG B 22 12.876 -6.437 -23.053 1.00 25.00 H new ATOM 0 HD3 ARG B 22 12.818 -4.842 -23.776 1.00 25.00 H new ATOM 0 HE ARG B 22 15.110 -4.979 -22.052 1.00 25.00 H new ATOM 0 HH11 ARG B 22 14.005 -6.288 -25.172 1.00 25.00 H new ATOM 0 HH12 ARG B 22 15.659 -6.469 -25.768 1.00 25.00 H new ATOM 0 HH21 ARG B 22 17.130 -5.095 -22.923 1.00 25.00 H new ATOM 0 HH22 ARG B 22 17.390 -5.804 -24.521 1.00 25.00 H new ATOM 666 N GLY B 23 10.953 -7.625 -18.511 1.00 25.00 N ATOM 667 CA GLY B 23 10.634 -8.110 -17.194 1.00 25.00 C ATOM 668 C GLY B 23 11.261 -7.286 -16.064 1.00 25.00 C ATOM 669 O GLY B 23 11.878 -6.248 -16.309 1.00 25.00 O ATOM 0 H GLY B 23 10.157 -7.277 -19.046 1.00 25.00 H new ATOM 0 HA2 GLY B 23 9.551 -8.114 -17.071 1.00 25.00 H new ATOM 0 HA3 GLY B 23 10.969 -9.144 -17.106 1.00 25.00 H new ATOM 673 N PHE B 24 11.066 -7.707 -14.834 1.00 25.00 N ATOM 674 CA PHE B 24 11.623 -7.023 -13.670 1.00 25.00 C ATOM 675 C PHE B 24 11.858 -8.091 -12.609 1.00 25.00 C ATOM 676 O PHE B 24 11.280 -9.174 -12.703 1.00 25.00 O ATOM 677 CB PHE B 24 10.659 -5.935 -13.170 1.00 25.00 C ATOM 678 CG PHE B 24 9.250 -6.413 -13.100 1.00 25.00 C ATOM 679 CD1 PHE B 24 8.394 -6.288 -14.229 1.00 25.00 C ATOM 680 CD2 PHE B 24 8.780 -6.989 -11.933 1.00 25.00 C ATOM 681 CE1 PHE B 24 7.083 -6.768 -14.182 1.00 25.00 C ATOM 682 CE2 PHE B 24 7.416 -7.455 -11.834 1.00 25.00 C ATOM 683 CZ PHE B 24 6.558 -7.345 -12.989 1.00 25.00 C ATOM 0 H PHE B 24 10.516 -8.535 -14.604 1.00 25.00 H new ATOM 0 HA PHE B 24 12.557 -6.518 -13.916 1.00 25.00 H new ATOM 0 HB2 PHE B 24 10.975 -5.599 -12.182 1.00 25.00 H new ATOM 0 HB3 PHE B 24 10.714 -5.072 -13.833 1.00 25.00 H new ATOM 0 HD1 PHE B 24 8.761 -5.818 -15.130 1.00 25.00 H new ATOM 0 HD2 PHE B 24 9.441 -7.092 -11.085 1.00 25.00 H new ATOM 0 HE1 PHE B 24 6.459 -6.701 -15.061 1.00 25.00 H new ATOM 0 HE2 PHE B 24 7.045 -7.878 -10.912 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.537 -7.694 -12.950 1.00 25.00 H new