USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 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 Set 1.1: B 4 GLN : amide:sc= -0.24 K(o=0.38,f=-0.68) USER MOD Set 1.2: B 5 HIS : no HE2:sc= 0.616 K(o=0.38,f=-2.3!) USER MOD Set 2.1: A 5 GLN : amide:sc= 0 X(o=0.88,f=0.88) USER MOD Set 2.2: A 19 TYR OH : rot -169:sc= 0.878 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.156 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.718 K(o=0.72,f=-3.9!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 21 ASN : amide:sc= -0.414 K(o=-0.41,f=-2.4!) USER MOD Single : B 1 PHE N :NH3+ 134:sc= 0.0216 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0123 X(o=-0.012,f=-0.1) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= -0.675 K(o=-0.67,f=-2.4!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.389 1.486 0.055 1.00 25.00 N ATOM 2 CA GLY A 1 2.980 0.707 -1.073 1.00 25.00 C ATOM 3 C GLY A 1 2.096 0.602 -2.305 1.00 25.00 C ATOM 4 O GLY A 1 1.082 1.226 -2.464 1.00 25.00 O ATOM 0 H1 GLY A 1 3.058 1.506 0.851 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.195 2.458 -0.259 1.00 25.00 H new ATOM 0 H3 GLY A 1 1.502 1.037 0.360 1.00 25.00 H new ATOM 0 HA2 GLY A 1 3.925 1.168 -1.359 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.210 -0.299 -0.721 1.00 25.00 H new ATOM 9 N ILE A 2 2.480 -0.300 -3.224 1.00 25.00 N ATOM 10 CA ILE A 2 1.731 -0.502 -4.478 1.00 25.00 C ATOM 11 C ILE A 2 0.232 -0.828 -4.208 1.00 25.00 C ATOM 12 O ILE A 2 -0.641 -0.268 -4.850 1.00 25.00 O ATOM 13 CB ILE A 2 2.363 -1.675 -5.325 1.00 25.00 C ATOM 14 CG1 ILE A 2 3.854 -1.441 -5.552 1.00 25.00 C ATOM 15 CG2 ILE A 2 1.588 -1.858 -6.648 1.00 25.00 C ATOM 16 CD1 ILE A 2 4.635 -2.637 -6.145 1.00 25.00 C ATOM 0 H ILE A 2 3.300 -0.898 -3.124 1.00 25.00 H new ATOM 0 HA ILE A 2 1.793 0.432 -5.036 1.00 25.00 H new ATOM 0 HB ILE A 2 2.274 -2.605 -4.764 1.00 25.00 H new ATOM 0 HG12 ILE A 2 3.972 -0.587 -6.218 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.310 -1.168 -4.600 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.035 -2.670 -7.222 1.00 25.00 H new ATOM 0 HG22 ILE A 2 0.547 -2.097 -6.430 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.634 -0.936 -7.227 1.00 25.00 H new ATOM 0 HD11 ILE A 2 5.683 -2.363 -6.265 1.00 25.00 H new ATOM 0 HD12 ILE A 2 4.558 -3.491 -5.472 1.00 25.00 H new ATOM 0 HD13 ILE A 2 4.215 -2.900 -7.116 1.00 25.00 H new ATOM 28 N VAL A 3 -0.040 -1.672 -3.229 1.00 25.00 N ATOM 29 CA VAL A 3 -1.402 -2.027 -2.860 1.00 25.00 C ATOM 30 C VAL A 3 -2.170 -0.775 -2.379 1.00 25.00 C ATOM 31 O VAL A 3 -3.284 -0.498 -2.838 1.00 25.00 O ATOM 32 CB VAL A 3 -1.417 -3.174 -1.778 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.669 -2.732 -0.464 1.00 25.00 C ATOM 34 CG2 VAL A 3 -2.855 -3.607 -1.439 1.00 25.00 C ATOM 0 H VAL A 3 0.676 -2.132 -2.666 1.00 25.00 H new ATOM 0 HA VAL A 3 -1.912 -2.414 -3.742 1.00 25.00 H new ATOM 0 HB VAL A 3 -0.890 -4.025 -2.209 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -0.697 -3.545 0.262 1.00 25.00 H new ATOM 0 HG12 VAL A 3 0.368 -2.491 -0.699 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.159 -1.854 -0.044 1.00 25.00 H new ATOM 0 HG21 VAL A 3 -2.830 -4.399 -0.690 1.00 25.00 H new ATOM 0 HG22 VAL A 3 -3.409 -2.754 -1.047 1.00 25.00 H new ATOM 0 HG23 VAL A 3 -3.346 -3.975 -2.340 1.00 25.00 H new ATOM 44 N GLU A 4 -1.526 0.027 -1.559 1.00 25.00 N ATOM 45 CA GLU A 4 -2.179 1.164 -0.935 1.00 25.00 C ATOM 46 C GLU A 4 -2.531 2.199 -1.948 1.00 25.00 C ATOM 47 O GLU A 4 -3.520 2.918 -1.762 1.00 25.00 O ATOM 48 CB GLU A 4 -1.236 1.759 0.112 1.00 25.00 C ATOM 49 CG GLU A 4 -1.946 2.614 1.201 1.00 25.00 C ATOM 50 CD GLU A 4 -2.596 1.763 2.263 1.00 25.00 C ATOM 51 OE1 GLU A 4 -2.209 0.679 2.583 1.00 25.00 O ATOM 52 OE2 GLU A 4 -3.555 2.340 2.888 1.00 25.00 O ATOM 0 H GLU A 4 -0.544 -0.086 -1.306 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.103 0.830 -0.462 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.695 0.948 0.599 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.495 2.378 -0.394 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.220 3.281 1.667 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.701 3.244 0.730 1.00 25.00 H new ATOM 60 N GLN A 5 -1.702 2.349 -2.969 1.00 25.00 N ATOM 61 CA GLN A 5 -1.909 3.429 -3.959 1.00 25.00 C ATOM 62 C GLN A 5 -2.768 3.000 -5.141 1.00 25.00 C ATOM 63 O GLN A 5 -3.503 3.789 -5.692 1.00 25.00 O ATOM 64 CB GLN A 5 -0.533 3.815 -4.562 1.00 25.00 C ATOM 65 CG GLN A 5 -0.538 5.175 -5.315 1.00 25.00 C ATOM 66 CD GLN A 5 0.726 5.378 -6.111 1.00 25.00 C ATOM 67 OE1 GLN A 5 0.697 5.459 -7.344 1.00 25.00 O ATOM 68 NE2 GLN A 5 1.821 5.596 -5.417 1.00 25.00 N ATOM 0 H GLN A 5 -0.891 1.756 -3.145 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.403 4.243 -3.430 1.00 25.00 H new ATOM 0 HB2 GLN A 5 0.206 3.856 -3.761 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.215 3.031 -5.249 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.399 5.218 -5.982 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -0.650 5.988 -4.597 1.00 25.00 H new ATOM 0 HE21 GLN A 5 1.804 5.519 -4.400 1.00 25.00 H new ATOM 0 HE22 GLN A 5 2.688 5.842 -5.895 1.00 25.00 H new ATOM 77 N CYS A 6 -2.585 1.755 -5.590 1.00 25.00 N ATOM 78 CA CYS A 6 -3.172 1.256 -6.864 1.00 25.00 C ATOM 79 C CYS A 6 -4.132 0.076 -6.751 1.00 25.00 C ATOM 80 O CYS A 6 -4.734 -0.267 -7.719 1.00 25.00 O ATOM 81 CB CYS A 6 -2.046 0.864 -7.804 1.00 25.00 C ATOM 82 SG CYS A 6 -0.964 2.252 -8.306 1.00 25.00 S ATOM 0 H CYS A 6 -2.031 1.058 -5.093 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.775 2.085 -7.234 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.436 0.100 -7.322 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.476 0.412 -8.698 1.00 25.00 H new ATOM 87 N CYS A 7 -4.345 -0.482 -5.563 1.00 25.00 N ATOM 88 CA CYS A 7 -5.374 -1.499 -5.384 1.00 25.00 C ATOM 89 C CYS A 7 -6.662 -0.866 -4.933 1.00 25.00 C ATOM 90 O CYS A 7 -7.740 -1.253 -5.406 1.00 25.00 O ATOM 91 CB CYS A 7 -4.943 -2.555 -4.352 1.00 25.00 C ATOM 92 SG CYS A 7 -6.159 -3.897 -4.185 1.00 25.00 S ATOM 0 H CYS A 7 -3.824 -0.250 -4.718 1.00 25.00 H new ATOM 0 HA CYS A 7 -5.521 -1.989 -6.346 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -3.981 -2.975 -4.646 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -4.800 -2.076 -3.384 1.00 25.00 H new ATOM 97 N THR A 8 -6.578 0.131 -4.079 1.00 25.00 N ATOM 98 CA THR A 8 -7.796 0.817 -3.585 1.00 25.00 C ATOM 99 C THR A 8 -8.355 1.729 -4.670 1.00 25.00 C ATOM 100 O THR A 8 -9.496 2.168 -4.607 1.00 25.00 O ATOM 101 CB THR A 8 -7.461 1.638 -2.289 1.00 25.00 C ATOM 102 OG1 THR A 8 -8.670 2.098 -1.681 1.00 25.00 O ATOM 103 CG2 THR A 8 -6.605 2.887 -2.610 1.00 25.00 C ATOM 0 H THR A 8 -5.702 0.495 -3.705 1.00 25.00 H new ATOM 0 HA THR A 8 -8.552 0.072 -3.336 1.00 25.00 H new ATOM 0 HB THR A 8 -6.907 0.975 -1.624 1.00 25.00 H new ATOM 0 HG1 THR A 8 -8.456 2.608 -0.872 1.00 25.00 H new ATOM 0 HG21 THR A 8 -6.393 3.430 -1.689 1.00 25.00 H new ATOM 0 HG22 THR A 8 -5.668 2.577 -3.072 1.00 25.00 H new ATOM 0 HG23 THR A 8 -7.150 3.535 -3.296 1.00 25.00 H new ATOM 111 N SER A 9 -7.577 1.976 -5.708 1.00 25.00 N ATOM 112 CA SER A 9 -8.004 2.838 -6.836 1.00 25.00 C ATOM 113 C SER A 9 -7.612 2.064 -8.091 1.00 25.00 C ATOM 114 O SER A 9 -7.330 0.837 -8.029 1.00 25.00 O ATOM 115 CB SER A 9 -7.224 4.165 -6.742 1.00 25.00 C ATOM 116 OG SER A 9 -7.800 5.112 -7.627 1.00 25.00 O ATOM 0 H SER A 9 -6.636 1.596 -5.809 1.00 25.00 H new ATOM 0 HA SER A 9 -9.069 3.069 -6.835 1.00 25.00 H new ATOM 0 HB2 SER A 9 -7.249 4.543 -5.720 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.176 4.003 -6.996 1.00 25.00 H new ATOM 0 HG SER A 9 -7.307 5.957 -7.568 1.00 25.00 H new ATOM 122 N ILE A 10 -7.568 2.780 -9.215 1.00 25.00 N ATOM 123 CA ILE A 10 -7.023 2.262 -10.470 1.00 25.00 C ATOM 124 C ILE A 10 -5.970 3.222 -11.028 1.00 25.00 C ATOM 125 O ILE A 10 -6.308 4.343 -11.417 1.00 25.00 O ATOM 126 CB ILE A 10 -8.111 2.125 -11.589 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.316 1.263 -11.102 1.00 25.00 C ATOM 128 CG2 ILE A 10 -7.520 1.527 -12.883 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.515 2.033 -10.577 1.00 25.00 C ATOM 0 H ILE A 10 -7.910 3.739 -9.281 1.00 25.00 H new ATOM 0 HA ILE A 10 -6.608 1.283 -10.228 1.00 25.00 H new ATOM 0 HB ILE A 10 -8.470 3.130 -11.810 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -9.646 0.635 -11.930 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -8.965 0.595 -10.315 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -8.303 1.446 -13.637 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -6.725 2.174 -13.253 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -7.114 0.537 -12.674 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.290 1.332 -10.267 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.212 2.640 -9.724 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.904 2.680 -11.363 1.00 25.00 H new ATOM 141 N CYS A 11 -4.703 2.814 -10.994 1.00 25.00 N ATOM 142 CA CYS A 11 -3.627 3.647 -11.513 1.00 25.00 C ATOM 143 C CYS A 11 -3.466 3.526 -13.022 1.00 25.00 C ATOM 144 O CYS A 11 -3.804 2.497 -13.639 1.00 25.00 O ATOM 145 CB CYS A 11 -2.319 3.248 -10.882 1.00 25.00 C ATOM 146 SG CYS A 11 -2.257 3.595 -9.103 1.00 25.00 S ATOM 0 H CYS A 11 -4.400 1.917 -10.614 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.891 4.676 -11.271 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -2.153 2.183 -11.045 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -1.506 3.777 -11.379 1.00 25.00 H new ATOM 151 N SER A 12 -2.870 4.565 -13.586 1.00 25.00 N ATOM 152 CA SER A 12 -2.625 4.617 -15.038 1.00 25.00 C ATOM 153 C SER A 12 -1.319 3.858 -15.371 1.00 25.00 C ATOM 154 O SER A 12 -0.421 3.664 -14.491 1.00 25.00 O ATOM 155 CB SER A 12 -2.518 6.075 -15.486 1.00 25.00 C ATOM 156 OG SER A 12 -3.557 6.838 -14.960 1.00 25.00 O ATOM 0 H SER A 12 -2.545 5.384 -13.073 1.00 25.00 H new ATOM 0 HA SER A 12 -3.453 4.144 -15.566 1.00 25.00 H new ATOM 0 HB2 SER A 12 -1.561 6.488 -15.166 1.00 25.00 H new ATOM 0 HB3 SER A 12 -2.539 6.127 -16.575 1.00 25.00 H new ATOM 0 HG SER A 12 -3.465 7.767 -15.260 1.00 25.00 H new ATOM 162 N LEU A 13 -1.147 3.400 -16.645 1.00 25.00 N ATOM 163 CA LEU A 13 0.029 2.605 -17.006 1.00 25.00 C ATOM 164 C LEU A 13 1.294 3.411 -16.870 1.00 25.00 C ATOM 165 O LEU A 13 2.387 2.841 -16.401 1.00 25.00 O ATOM 166 CB LEU A 13 -0.082 2.114 -18.405 1.00 25.00 C ATOM 167 CG LEU A 13 -1.241 1.108 -18.508 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.485 0.753 -19.954 1.00 25.00 C ATOM 169 CD2 LEU A 13 -0.940 -0.164 -17.689 1.00 25.00 C ATOM 0 H LEU A 13 -1.799 3.571 -17.411 1.00 25.00 H new ATOM 0 HA LEU A 13 0.072 1.758 -16.321 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.252 2.951 -19.082 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.851 1.641 -18.710 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.138 1.571 -18.097 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.307 0.040 -20.020 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.740 1.654 -20.512 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.584 0.308 -20.376 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.774 -0.860 -17.778 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -0.033 -0.635 -18.068 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.800 0.102 -16.641 1.00 25.00 H new ATOM 181 N TYR A 14 1.278 4.725 -17.074 1.00 25.00 N ATOM 182 CA TYR A 14 2.374 5.613 -16.756 1.00 25.00 C ATOM 183 C TYR A 14 2.816 5.436 -15.339 1.00 25.00 C ATOM 184 O TYR A 14 3.943 5.240 -15.010 1.00 25.00 O ATOM 185 CB TYR A 14 2.005 7.071 -17.111 1.00 25.00 C ATOM 186 CG TYR A 14 3.320 7.881 -17.158 1.00 25.00 C ATOM 187 CD1 TYR A 14 4.108 7.911 -18.280 1.00 25.00 C ATOM 188 CD2 TYR A 14 3.669 8.632 -16.050 1.00 25.00 C ATOM 189 CE1 TYR A 14 5.243 8.651 -18.353 1.00 25.00 C ATOM 190 CE2 TYR A 14 4.927 9.501 -16.017 1.00 25.00 C ATOM 191 CZ TYR A 14 5.708 9.403 -17.323 1.00 25.00 C ATOM 192 OH TYR A 14 6.849 10.078 -17.384 1.00 25.00 O ATOM 0 H TYR A 14 0.475 5.208 -17.477 1.00 25.00 H new ATOM 0 HA TYR A 14 3.237 5.353 -17.369 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.493 7.114 -18.072 1.00 25.00 H new ATOM 0 HB3 TYR A 14 1.324 7.487 -16.368 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.814 7.324 -19.137 1.00 25.00 H new ATOM 0 HD2 TYR A 14 3.031 8.604 -15.179 1.00 25.00 H new ATOM 0 HE1 TYR A 14 5.804 8.641 -19.276 1.00 25.00 H new ATOM 0 HE2 TYR A 14 5.225 10.108 -15.175 1.00 25.00 H new ATOM 0 HH TYR A 14 6.995 10.551 -16.538 1.00 25.00 H new ATOM 202 N GLN A 15 1.853 5.571 -14.378 1.00 25.00 N ATOM 203 CA GLN A 15 2.228 5.401 -12.950 1.00 25.00 C ATOM 204 C GLN A 15 2.812 4.028 -12.657 1.00 25.00 C ATOM 205 O GLN A 15 3.753 3.910 -11.950 1.00 25.00 O ATOM 206 CB GLN A 15 1.035 5.651 -12.052 1.00 25.00 C ATOM 207 CG GLN A 15 0.411 7.002 -12.159 1.00 25.00 C ATOM 208 CD GLN A 15 -0.859 7.070 -11.340 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.904 6.666 -11.823 1.00 25.00 O ATOM 210 NE2 GLN A 15 -0.760 7.494 -10.099 1.00 25.00 N ATOM 0 H GLN A 15 0.871 5.784 -14.554 1.00 25.00 H new ATOM 0 HA GLN A 15 3.004 6.138 -12.743 1.00 25.00 H new ATOM 0 HB2 GLN A 15 0.275 4.902 -12.274 1.00 25.00 H new ATOM 0 HB3 GLN A 15 1.344 5.495 -11.018 1.00 25.00 H new ATOM 0 HG2 GLN A 15 1.113 7.761 -11.814 1.00 25.00 H new ATOM 0 HG3 GLN A 15 0.189 7.224 -13.203 1.00 25.00 H new ATOM 0 HE21 GLN A 15 0.137 7.822 -9.742 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -1.581 7.495 -9.493 1.00 25.00 H new ATOM 219 N LEU A 16 2.201 3.000 -13.237 1.00 25.00 N ATOM 220 CA LEU A 16 2.700 1.623 -13.130 1.00 25.00 C ATOM 221 C LEU A 16 4.136 1.465 -13.652 1.00 25.00 C ATOM 222 O LEU A 16 4.854 0.628 -13.118 1.00 25.00 O ATOM 223 CB LEU A 16 1.734 0.659 -13.826 1.00 25.00 C ATOM 224 CG LEU A 16 0.958 -0.287 -12.875 1.00 25.00 C ATOM 225 CD1 LEU A 16 0.061 0.458 -11.928 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.149 -1.221 -13.747 1.00 25.00 C ATOM 0 H LEU A 16 1.350 3.091 -13.793 1.00 25.00 H new ATOM 0 HA LEU A 16 2.743 1.372 -12.070 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.015 1.241 -14.402 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.297 0.054 -14.537 1.00 25.00 H new ATOM 0 HG LEU A 16 1.664 -0.833 -12.249 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.459 -0.252 -11.285 1.00 25.00 H new ATOM 0 HD12 LEU A 16 0.659 1.133 -11.315 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.669 1.035 -12.496 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.416 -1.908 -13.118 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -0.540 -0.641 -14.360 1.00 25.00 H new ATOM 0 HD23 LEU A 16 0.820 -1.788 -14.393 1.00 25.00 H new ATOM 238 N GLU A 17 4.548 2.293 -14.608 1.00 25.00 N ATOM 239 CA GLU A 17 5.941 2.249 -15.003 1.00 25.00 C ATOM 240 C GLU A 17 6.900 2.499 -13.810 1.00 25.00 C ATOM 241 O GLU A 17 8.026 2.004 -13.804 1.00 25.00 O ATOM 242 CB GLU A 17 6.273 3.274 -16.122 1.00 25.00 C ATOM 243 CG GLU A 17 5.664 2.940 -17.502 1.00 25.00 C ATOM 244 CD GLU A 17 6.145 3.842 -18.566 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.792 5.001 -18.668 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.958 3.272 -19.371 1.00 25.00 O ATOM 0 H GLU A 17 3.965 2.970 -15.100 1.00 25.00 H new ATOM 0 HA GLU A 17 6.095 1.239 -15.384 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.920 4.257 -15.812 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.356 3.342 -16.224 1.00 25.00 H new ATOM 0 HG2 GLU A 17 5.910 1.911 -17.764 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.578 3.003 -17.441 1.00 25.00 H new ATOM 254 N ASN A 18 6.463 3.257 -12.801 1.00 25.00 N ATOM 255 CA ASN A 18 7.358 3.598 -11.693 1.00 25.00 C ATOM 256 C ASN A 18 7.741 2.335 -10.880 1.00 25.00 C ATOM 257 O ASN A 18 8.794 2.299 -10.277 1.00 25.00 O ATOM 258 CB ASN A 18 6.725 4.643 -10.785 1.00 25.00 C ATOM 259 CG ASN A 18 6.472 6.002 -11.485 1.00 25.00 C ATOM 260 OD1 ASN A 18 7.209 6.418 -12.353 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.377 6.594 -11.184 1.00 25.00 N ATOM 0 H ASN A 18 5.520 3.638 -12.728 1.00 25.00 H new ATOM 0 HA ASN A 18 8.269 4.020 -12.119 1.00 25.00 H new ATOM 0 HB2 ASN A 18 5.779 4.257 -10.406 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.372 4.803 -9.923 1.00 25.00 H new ATOM 0 HD21 ASN A 18 5.103 7.442 -11.680 1.00 25.00 H new ATOM 0 HD22 ASN A 18 4.779 6.218 -10.448 1.00 25.00 H new ATOM 268 N TYR A 19 6.930 1.282 -10.955 1.00 25.00 N ATOM 269 CA TYR A 19 7.175 0.064 -10.199 1.00 25.00 C ATOM 270 C TYR A 19 8.128 -0.864 -10.968 1.00 25.00 C ATOM 271 O TYR A 19 8.687 -1.801 -10.414 1.00 25.00 O ATOM 272 CB TYR A 19 5.840 -0.626 -9.902 1.00 25.00 C ATOM 273 CG TYR A 19 4.856 0.279 -9.120 1.00 25.00 C ATOM 274 CD1 TYR A 19 5.249 0.970 -7.944 1.00 25.00 C ATOM 275 CD2 TYR A 19 3.537 0.458 -9.606 1.00 25.00 C ATOM 276 CE1 TYR A 19 4.311 1.779 -7.213 1.00 25.00 C ATOM 277 CE2 TYR A 19 2.624 1.262 -8.878 1.00 25.00 C ATOM 278 CZ TYR A 19 3.010 1.916 -7.693 1.00 25.00 C ATOM 279 OH TYR A 19 2.055 2.674 -7.062 1.00 25.00 O ATOM 0 H TYR A 19 6.093 1.252 -11.537 1.00 25.00 H new ATOM 0 HA TYR A 19 7.656 0.312 -9.253 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.378 -0.931 -10.841 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.026 -1.534 -9.328 1.00 25.00 H new ATOM 0 HD1 TYR A 19 6.267 0.887 -7.593 1.00 25.00 H new ATOM 0 HD2 TYR A 19 3.229 -0.016 -10.526 1.00 25.00 H new ATOM 0 HE1 TYR A 19 4.612 2.275 -6.302 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.613 1.375 -9.240 1.00 25.00 H new ATOM 0 HH TYR A 19 1.179 2.496 -7.463 1.00 25.00 H new ATOM 289 N CYS A 20 8.381 -0.547 -12.227 1.00 25.00 N ATOM 290 CA CYS A 20 9.370 -1.301 -12.998 1.00 25.00 C ATOM 291 C CYS A 20 10.693 -0.494 -12.991 1.00 25.00 C ATOM 292 O CYS A 20 11.767 -0.977 -13.356 1.00 25.00 O ATOM 293 CB CYS A 20 8.950 -1.452 -14.458 1.00 25.00 C ATOM 294 SG CYS A 20 9.855 -2.772 -15.329 1.00 25.00 S ATOM 0 H CYS A 20 7.927 0.213 -12.735 1.00 25.00 H new ATOM 0 HA CYS A 20 9.473 -2.289 -12.550 1.00 25.00 H new ATOM 0 HB2 CYS A 20 7.881 -1.662 -14.503 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.111 -0.506 -14.976 1.00 25.00 H new ATOM 299 N ASN A 21 10.582 0.799 -12.694 1.00 25.00 N ATOM 300 CA ASN A 21 11.721 1.705 -12.856 1.00 25.00 C ATOM 301 C ASN A 21 12.784 1.417 -11.820 1.00 25.00 C ATOM 302 O ASN A 21 12.528 1.462 -10.679 1.00 25.00 O ATOM 303 CB ASN A 21 11.239 3.171 -12.857 1.00 25.00 C ATOM 304 CG ASN A 21 12.347 4.009 -13.433 1.00 25.00 C ATOM 305 OD1 ASN A 21 13.462 3.922 -13.037 1.00 25.00 O ATOM 306 ND2 ASN A 21 12.086 4.806 -14.485 1.00 25.00 N ATOM 307 OXT ASN A 21 13.948 1.069 -12.278 1.00 25.00 O ATOM 0 H ASN A 21 9.731 1.239 -12.345 1.00 25.00 H new ATOM 0 HA ASN A 21 12.192 1.534 -13.824 1.00 25.00 H new ATOM 0 HB2 ASN A 21 10.331 3.276 -13.450 1.00 25.00 H new ATOM 0 HB3 ASN A 21 10.998 3.496 -11.845 1.00 25.00 H new ATOM 0 HD21 ASN A 21 12.842 5.326 -14.931 1.00 25.00 H new ATOM 0 HD22 ASN A 21 11.132 4.891 -14.836 1.00 25.00 H new ATOM 316 N PHE B 1 -8.047 -3.530 -22.417 1.00 25.00 N ATOM 317 CA PHE B 1 -7.350 -3.734 -21.105 1.00 25.00 C ATOM 318 C PHE B 1 -8.341 -3.675 -19.934 1.00 25.00 C ATOM 319 O PHE B 1 -9.358 -3.037 -19.980 1.00 25.00 O ATOM 320 CB PHE B 1 -6.242 -2.695 -20.957 1.00 25.00 C ATOM 321 CG PHE B 1 -5.594 -2.701 -19.618 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.630 -3.668 -19.243 1.00 25.00 C ATOM 323 CD2 PHE B 1 -5.961 -1.684 -18.728 1.00 25.00 C ATOM 324 CE1 PHE B 1 -4.055 -3.593 -17.962 1.00 25.00 C ATOM 325 CE2 PHE B 1 -5.387 -1.626 -17.445 1.00 25.00 C ATOM 326 CZ PHE B 1 -4.434 -2.598 -17.081 1.00 25.00 C ATOM 0 H1 PHE B 1 -7.510 -2.851 -22.994 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.111 -4.438 -22.921 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.004 -3.159 -22.248 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.903 -4.728 -21.087 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -5.484 -2.874 -21.719 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -6.656 -1.705 -21.146 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -4.341 -4.450 -19.929 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.687 -0.942 -19.027 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.312 -4.318 -17.665 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -5.672 -0.849 -16.751 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.992 -2.565 -16.096 1.00 25.00 H new ATOM 337 N VAL B 2 -8.111 -4.506 -18.924 1.00 25.00 N ATOM 338 CA VAL B 2 -8.974 -4.558 -17.766 1.00 25.00 C ATOM 339 C VAL B 2 -8.576 -3.407 -16.853 1.00 25.00 C ATOM 340 O VAL B 2 -7.727 -3.544 -15.980 1.00 25.00 O ATOM 341 CB VAL B 2 -8.948 -5.952 -17.000 1.00 25.00 C ATOM 342 CG1 VAL B 2 -9.949 -5.907 -15.808 1.00 25.00 C ATOM 343 CG2 VAL B 2 -9.370 -7.149 -17.933 1.00 25.00 C ATOM 0 H VAL B 2 -7.325 -5.155 -18.891 1.00 25.00 H new ATOM 0 HA VAL B 2 -10.008 -4.459 -18.097 1.00 25.00 H new ATOM 0 HB VAL B 2 -7.925 -6.112 -16.660 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -9.932 -6.862 -15.282 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -9.662 -5.110 -15.122 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -10.954 -5.718 -16.184 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -9.338 -8.080 -17.367 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -10.382 -6.984 -18.302 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -8.683 -7.213 -18.776 1.00 25.00 H new ATOM 353 N ASN B 3 -9.173 -2.248 -17.089 1.00 25.00 N ATOM 354 CA ASN B 3 -8.870 -1.058 -16.315 1.00 25.00 C ATOM 355 C ASN B 3 -9.715 -1.062 -15.023 1.00 25.00 C ATOM 356 O ASN B 3 -10.571 -0.241 -14.846 1.00 25.00 O ATOM 357 CB ASN B 3 -9.170 0.171 -17.171 1.00 25.00 C ATOM 358 CG ASN B 3 -8.618 1.432 -16.546 1.00 25.00 C ATOM 359 OD1 ASN B 3 -7.443 1.542 -16.245 1.00 25.00 O ATOM 360 ND2 ASN B 3 -9.450 2.435 -16.470 1.00 25.00 N ATOM 0 H ASN B 3 -9.875 -2.108 -17.816 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.818 -1.038 -16.031 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -8.740 0.038 -18.164 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -10.248 0.270 -17.301 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -9.122 3.346 -16.150 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -10.428 2.307 -16.730 1.00 25.00 H new ATOM 367 N GLN B 4 -9.415 -2.004 -14.146 1.00 25.00 N ATOM 368 CA GLN B 4 -10.127 -2.102 -12.914 1.00 25.00 C ATOM 369 C GLN B 4 -9.079 -2.055 -11.826 1.00 25.00 C ATOM 370 O GLN B 4 -7.913 -2.012 -12.116 1.00 25.00 O ATOM 371 CB GLN B 4 -10.963 -3.412 -12.924 1.00 25.00 C ATOM 372 CG GLN B 4 -12.060 -3.551 -11.836 1.00 25.00 C ATOM 373 CD GLN B 4 -13.028 -2.374 -11.837 1.00 25.00 C ATOM 374 OE1 GLN B 4 -12.781 -1.393 -11.121 1.00 25.00 O ATOM 375 NE2 GLN B 4 -14.128 -2.470 -12.541 1.00 25.00 N ATOM 0 H GLN B 4 -8.684 -2.703 -14.276 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.839 -1.293 -12.750 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -11.439 -3.503 -13.900 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.277 -4.253 -12.824 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -12.615 -4.475 -11.999 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -11.589 -3.630 -10.856 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -14.294 -3.294 -13.118 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -14.819 -1.720 -12.512 1.00 25.00 H new ATOM 384 N HIS B 5 -9.497 -2.112 -10.548 1.00 25.00 N ATOM 385 CA HIS B 5 -8.568 -2.199 -9.407 1.00 25.00 C ATOM 386 C HIS B 5 -7.401 -3.147 -9.643 1.00 25.00 C ATOM 387 O HIS B 5 -7.577 -4.332 -9.873 1.00 25.00 O ATOM 388 CB HIS B 5 -9.380 -2.611 -8.178 1.00 25.00 C ATOM 389 CG HIS B 5 -10.369 -1.553 -7.689 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.046 -0.499 -6.818 1.00 25.00 N ATOM 391 CD2 HIS B 5 -11.732 -1.398 -7.914 1.00 25.00 C ATOM 392 CE1 HIS B 5 -11.132 0.224 -6.592 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.156 -0.304 -7.216 1.00 25.00 N ATOM 0 H HIS B 5 -10.481 -2.099 -10.279 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.106 -1.223 -9.260 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -9.929 -3.524 -8.410 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -8.692 -2.850 -7.367 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -9.123 -0.320 -6.423 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.348 -2.033 -8.533 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.168 1.116 -5.984 1.00 25.00 H new ATOM 402 N LEU B 6 -6.229 -2.563 -9.625 1.00 25.00 N ATOM 403 CA LEU B 6 -5.010 -3.268 -9.941 1.00 25.00 C ATOM 404 C LEU B 6 -4.350 -3.903 -8.718 1.00 25.00 C ATOM 405 O LEU B 6 -3.501 -3.298 -8.028 1.00 25.00 O ATOM 406 CB LEU B 6 -4.015 -2.301 -10.655 1.00 25.00 C ATOM 407 CG LEU B 6 -4.551 -1.677 -11.984 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.574 -0.625 -12.536 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.717 -2.777 -13.078 1.00 25.00 C ATOM 0 H LEU B 6 -6.092 -1.580 -9.390 1.00 25.00 H new ATOM 0 HA LEU B 6 -5.277 -4.089 -10.607 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.758 -1.494 -9.969 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.094 -2.843 -10.870 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.511 -1.214 -11.753 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.973 -0.208 -13.461 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.446 0.172 -11.804 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.610 -1.093 -12.735 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.091 -2.324 -13.996 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.752 -3.246 -13.272 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -5.424 -3.531 -12.732 1.00 25.00 H new ATOM 421 N CYS B 7 -4.815 -5.093 -8.391 1.00 25.00 N ATOM 422 CA CYS B 7 -4.312 -5.871 -7.253 1.00 25.00 C ATOM 423 C CYS B 7 -3.981 -7.268 -7.809 1.00 25.00 C ATOM 424 O CYS B 7 -4.385 -7.636 -8.885 1.00 25.00 O ATOM 425 CB CYS B 7 -5.335 -5.995 -6.176 1.00 25.00 C ATOM 426 SG CYS B 7 -6.435 -4.570 -6.053 1.00 25.00 S ATOM 0 H CYS B 7 -5.560 -5.560 -8.907 1.00 25.00 H new ATOM 0 HA CYS B 7 -3.444 -5.380 -6.812 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -5.932 -6.889 -6.355 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -4.829 -6.136 -5.221 1.00 25.00 H new ATOM 444 N SER B 9 -3.038 -10.804 -9.380 1.00 25.00 N ATOM 445 CA SER B 9 -2.635 -11.141 -10.776 1.00 25.00 C ATOM 446 C SER B 9 -2.777 -10.004 -11.768 1.00 25.00 C ATOM 447 O SER B 9 -2.016 -9.899 -12.675 1.00 25.00 O ATOM 448 CB SER B 9 -3.463 -12.344 -11.323 1.00 25.00 C ATOM 449 OG SER B 9 -2.787 -12.879 -12.467 1.00 25.00 O ATOM 0 HA SER B 9 -1.575 -11.383 -10.694 1.00 25.00 H new ATOM 0 HB2 SER B 9 -3.571 -13.110 -10.555 1.00 25.00 H new ATOM 0 HB3 SER B 9 -4.468 -12.020 -11.594 1.00 25.00 H new ATOM 0 HG SER B 9 -3.295 -13.638 -12.822 1.00 25.00 H new ATOM 455 N HIS B 10 -3.755 -9.125 -11.605 1.00 25.00 N ATOM 456 CA HIS B 10 -3.951 -8.084 -12.606 1.00 25.00 C ATOM 457 C HIS B 10 -2.855 -7.082 -12.499 1.00 25.00 C ATOM 458 O HIS B 10 -2.428 -6.504 -13.508 1.00 25.00 O ATOM 459 CB HIS B 10 -5.285 -7.287 -12.492 1.00 25.00 C ATOM 460 CG HIS B 10 -6.282 -7.867 -11.499 1.00 25.00 C ATOM 461 ND1 HIS B 10 -7.027 -7.080 -10.587 1.00 25.00 N ATOM 462 CD2 HIS B 10 -6.694 -9.147 -11.224 1.00 25.00 C ATOM 463 CE1 HIS B 10 -7.787 -7.889 -9.832 1.00 25.00 C ATOM 464 NE2 HIS B 10 -7.604 -9.129 -10.197 1.00 25.00 N ATOM 0 H HIS B 10 -4.405 -9.108 -10.819 1.00 25.00 H new ATOM 0 HA HIS B 10 -3.968 -8.620 -13.555 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -5.057 -6.261 -12.202 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.753 -7.244 -13.475 1.00 25.00 H new ATOM 0 HD1 HIS B 10 -6.992 -6.063 -10.515 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -6.354 -10.034 -11.738 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -8.449 -7.564 -9.043 1.00 25.00 H new ATOM 473 N LEU B 11 -2.416 -6.846 -11.279 1.00 25.00 N ATOM 474 CA LEU B 11 -1.346 -5.890 -11.079 1.00 25.00 C ATOM 475 C LEU B 11 -0.042 -6.406 -11.740 1.00 25.00 C ATOM 476 O LEU B 11 0.642 -5.680 -12.436 1.00 25.00 O ATOM 477 CB LEU B 11 -1.174 -5.627 -9.600 1.00 25.00 C ATOM 478 CG LEU B 11 -0.113 -4.629 -9.105 1.00 25.00 C ATOM 479 CD1 LEU B 11 1.271 -5.184 -9.123 1.00 25.00 C ATOM 480 CD2 LEU B 11 -0.185 -3.307 -9.918 1.00 25.00 C ATOM 0 H LEU B 11 -2.772 -7.289 -10.432 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.596 -4.943 -11.557 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -2.137 -5.289 -9.219 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -0.962 -6.585 -9.125 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.347 -4.422 -8.061 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.970 -4.430 -8.762 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.320 -6.062 -8.478 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.536 -5.467 -10.142 1.00 25.00 H new ATOM 0 HD21 LEU B 11 0.573 -2.614 -9.553 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -0.006 -3.518 -10.972 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.172 -2.860 -9.800 1.00 25.00 H new ATOM 492 N VAL B 12 0.266 -7.696 -11.555 1.00 25.00 N ATOM 493 CA VAL B 12 1.470 -8.331 -12.156 1.00 25.00 C ATOM 494 C VAL B 12 1.337 -8.344 -13.688 1.00 25.00 C ATOM 495 O VAL B 12 2.283 -8.031 -14.399 1.00 25.00 O ATOM 496 CB VAL B 12 1.689 -9.786 -11.605 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.922 -10.419 -12.309 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.888 -9.780 -10.101 1.00 25.00 C ATOM 0 H VAL B 12 -0.299 -8.332 -10.992 1.00 25.00 H new ATOM 0 HA VAL B 12 2.345 -7.744 -11.877 1.00 25.00 H new ATOM 0 HB VAL B 12 0.799 -10.379 -11.818 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.078 -11.429 -11.930 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.747 -10.458 -13.384 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.806 -9.815 -12.107 1.00 25.00 H new ATOM 0 HG21 VAL B 12 2.037 -10.801 -9.750 1.00 25.00 H new ATOM 0 HG22 VAL B 12 2.763 -9.179 -9.852 1.00 25.00 H new ATOM 0 HG23 VAL B 12 1.007 -9.355 -9.619 1.00 25.00 H new ATOM 508 N GLU B 13 0.152 -8.679 -14.206 1.00 25.00 N ATOM 509 CA GLU B 13 -0.070 -8.712 -15.673 1.00 25.00 C ATOM 510 C GLU B 13 0.145 -7.342 -16.294 1.00 25.00 C ATOM 511 O GLU B 13 0.874 -7.197 -17.226 1.00 25.00 O ATOM 512 CB GLU B 13 -1.492 -9.218 -15.924 1.00 25.00 C ATOM 513 CG GLU B 13 -1.857 -9.271 -17.399 1.00 25.00 C ATOM 514 CD GLU B 13 -3.323 -9.527 -17.605 1.00 25.00 C ATOM 515 OE1 GLU B 13 -4.073 -9.959 -16.784 1.00 25.00 O ATOM 516 OE2 GLU B 13 -3.723 -9.190 -18.788 1.00 25.00 O ATOM 0 H GLU B 13 -0.665 -8.930 -13.649 1.00 25.00 H new ATOM 0 HA GLU B 13 0.651 -9.382 -16.142 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.597 -10.214 -15.494 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.198 -8.570 -15.405 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.583 -8.330 -17.875 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -1.279 -10.055 -17.888 1.00 25.00 H new ATOM 524 N ALA B 14 -0.462 -6.318 -15.725 1.00 25.00 N ATOM 525 CA ALA B 14 -0.316 -4.927 -16.204 1.00 25.00 C ATOM 526 C ALA B 14 1.163 -4.480 -16.152 1.00 25.00 C ATOM 527 O ALA B 14 1.647 -3.812 -17.050 1.00 25.00 O ATOM 528 CB ALA B 14 -1.192 -3.991 -15.363 1.00 25.00 C ATOM 0 H ALA B 14 -1.075 -6.411 -14.915 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.644 -4.880 -17.242 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.080 -2.968 -15.721 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.236 -4.293 -15.450 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -0.884 -4.046 -14.319 1.00 25.00 H new ATOM 534 N LEU B 15 1.886 -4.849 -15.094 1.00 25.00 N ATOM 535 CA LEU B 15 3.330 -4.497 -14.981 1.00 25.00 C ATOM 536 C LEU B 15 4.169 -5.167 -16.087 1.00 25.00 C ATOM 537 O LEU B 15 5.060 -4.544 -16.654 1.00 25.00 O ATOM 538 CB LEU B 15 3.859 -4.930 -13.556 1.00 25.00 C ATOM 539 CG LEU B 15 4.382 -3.785 -12.649 1.00 25.00 C ATOM 540 CD1 LEU B 15 4.723 -4.364 -11.252 1.00 25.00 C ATOM 541 CD2 LEU B 15 5.657 -3.158 -13.214 1.00 25.00 C ATOM 0 H LEU B 15 1.517 -5.383 -14.307 1.00 25.00 H new ATOM 0 HA LEU B 15 3.432 -3.419 -15.105 1.00 25.00 H new ATOM 0 HB2 LEU B 15 3.053 -5.443 -13.031 1.00 25.00 H new ATOM 0 HB3 LEU B 15 4.662 -5.654 -13.693 1.00 25.00 H new ATOM 0 HG LEU B 15 3.604 -3.024 -12.592 1.00 25.00 H new ATOM 0 HD11 LEU B 15 5.092 -3.566 -10.607 1.00 25.00 H new ATOM 0 HD12 LEU B 15 3.827 -4.802 -10.811 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.490 -5.132 -11.354 1.00 25.00 H new ATOM 0 HD21 LEU B 15 5.994 -2.360 -12.552 1.00 25.00 H new ATOM 0 HD22 LEU B 15 6.434 -3.919 -13.290 1.00 25.00 H new ATOM 0 HD23 LEU B 15 5.453 -2.748 -14.203 1.00 25.00 H new ATOM 553 N TYR B 16 3.864 -6.414 -16.402 1.00 25.00 N ATOM 554 CA TYR B 16 4.535 -7.190 -17.432 1.00 25.00 C ATOM 555 C TYR B 16 4.299 -6.612 -18.833 1.00 25.00 C ATOM 556 O TYR B 16 5.209 -6.436 -19.593 1.00 25.00 O ATOM 557 CB TYR B 16 4.025 -8.614 -17.364 1.00 25.00 C ATOM 558 CG TYR B 16 4.846 -9.538 -18.258 1.00 25.00 C ATOM 559 CD1 TYR B 16 6.206 -9.821 -17.947 1.00 25.00 C ATOM 560 CD2 TYR B 16 4.279 -10.167 -19.397 1.00 25.00 C ATOM 561 CE1 TYR B 16 6.963 -10.712 -18.724 1.00 25.00 C ATOM 562 CE2 TYR B 16 5.072 -11.044 -20.208 1.00 25.00 C ATOM 563 CZ TYR B 16 6.368 -11.299 -19.852 1.00 25.00 C ATOM 564 OH TYR B 16 7.140 -12.147 -20.590 1.00 25.00 O ATOM 0 H TYR B 16 3.120 -6.931 -15.934 1.00 25.00 H new ATOM 0 HA TYR B 16 5.609 -7.156 -17.252 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.066 -8.969 -16.334 1.00 25.00 H new ATOM 0 HB3 TYR B 16 2.979 -8.643 -17.669 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.665 -9.340 -17.096 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.246 -9.984 -19.654 1.00 25.00 H new ATOM 0 HE1 TYR B 16 7.984 -10.942 -18.459 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.650 -11.499 -21.092 1.00 25.00 H new ATOM 0 HH TYR B 16 6.618 -12.492 -21.344 1.00 25.00 H new ATOM 574 N LEU B 17 3.057 -6.227 -19.084 1.00 25.00 N ATOM 575 CA LEU B 17 2.686 -5.586 -20.327 1.00 25.00 C ATOM 576 C LEU B 17 3.267 -4.214 -20.507 1.00 25.00 C ATOM 577 O LEU B 17 3.713 -3.879 -21.612 1.00 25.00 O ATOM 578 CB LEU B 17 1.151 -5.453 -20.406 1.00 25.00 C ATOM 579 CG LEU B 17 0.358 -6.770 -20.506 1.00 25.00 C ATOM 580 CD1 LEU B 17 -1.135 -6.564 -20.465 1.00 25.00 C ATOM 581 CD2 LEU B 17 0.722 -7.591 -21.732 1.00 25.00 C ATOM 0 H LEU B 17 2.283 -6.352 -18.431 1.00 25.00 H new ATOM 0 HA LEU B 17 3.088 -6.224 -21.114 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.808 -4.913 -19.523 1.00 25.00 H new ATOM 0 HB3 LEU B 17 0.905 -4.838 -21.272 1.00 25.00 H new ATOM 0 HG LEU B 17 0.651 -7.331 -19.618 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.638 -7.528 -20.539 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -1.410 -6.083 -19.526 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.438 -5.932 -21.299 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.130 -8.506 -21.746 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.516 -7.012 -22.632 1.00 25.00 H new ATOM 0 HD23 LEU B 17 1.782 -7.845 -21.699 1.00 25.00 H new ATOM 593 N VAL B 18 3.296 -3.401 -19.424 1.00 25.00 N ATOM 594 CA VAL B 18 3.818 -2.070 -19.549 1.00 25.00 C ATOM 595 C VAL B 18 5.338 -2.049 -19.702 1.00 25.00 C ATOM 596 O VAL B 18 5.909 -1.168 -20.374 1.00 25.00 O ATOM 597 CB VAL B 18 3.348 -1.152 -18.396 1.00 25.00 C ATOM 598 CG1 VAL B 18 4.234 -1.284 -17.094 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.333 0.308 -18.848 1.00 25.00 C ATOM 0 H VAL B 18 2.969 -3.656 -18.492 1.00 25.00 H new ATOM 0 HA VAL B 18 3.405 -1.666 -20.473 1.00 25.00 H new ATOM 0 HB VAL B 18 2.341 -1.480 -18.140 1.00 25.00 H new ATOM 0 HG11 VAL B 18 3.851 -0.614 -16.324 1.00 25.00 H new ATOM 0 HG12 VAL B 18 4.198 -2.311 -16.732 1.00 25.00 H new ATOM 0 HG13 VAL B 18 5.265 -1.018 -17.327 1.00 25.00 H new ATOM 0 HG21 VAL B 18 3.000 0.940 -18.025 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.337 0.605 -19.151 1.00 25.00 H new ATOM 0 HG23 VAL B 18 2.651 0.421 -19.691 1.00 25.00 H new ATOM 609 N CYS B 19 6.019 -3.039 -19.078 1.00 25.00 N ATOM 610 CA CYS B 19 7.463 -3.011 -19.047 1.00 25.00 C ATOM 611 C CYS B 19 8.078 -3.935 -20.081 1.00 25.00 C ATOM 612 O CYS B 19 9.268 -3.825 -20.377 1.00 25.00 O ATOM 613 CB CYS B 19 8.010 -3.371 -17.677 1.00 25.00 C ATOM 614 SG CYS B 19 9.559 -2.478 -17.281 1.00 25.00 S ATOM 0 H CYS B 19 5.589 -3.836 -18.608 1.00 25.00 H new ATOM 0 HA CYS B 19 7.741 -1.984 -19.283 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.260 -3.144 -16.919 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.192 -4.445 -17.633 1.00 25.00 H new ATOM 619 N GLY B 20 7.282 -4.824 -20.666 1.00 25.00 N ATOM 620 CA GLY B 20 7.753 -5.670 -21.731 1.00 25.00 C ATOM 621 C GLY B 20 8.171 -7.054 -21.210 1.00 25.00 C ATOM 622 O GLY B 20 7.956 -7.398 -20.050 1.00 25.00 O ATOM 0 H GLY B 20 6.305 -4.970 -20.412 1.00 25.00 H new ATOM 0 HA2 GLY B 20 6.969 -5.784 -22.480 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.600 -5.196 -22.226 1.00 25.00 H new ATOM 626 N GLU B 21 8.819 -7.849 -22.063 1.00 25.00 N ATOM 627 CA GLU B 21 9.173 -9.210 -21.674 1.00 25.00 C ATOM 628 C GLU B 21 10.232 -9.212 -20.625 1.00 25.00 C ATOM 629 O GLU B 21 10.366 -10.212 -19.898 1.00 25.00 O ATOM 630 CB GLU B 21 9.720 -9.992 -22.894 1.00 25.00 C ATOM 631 CG GLU B 21 8.739 -10.134 -24.018 1.00 25.00 C ATOM 632 CD GLU B 21 9.312 -10.876 -25.174 1.00 25.00 C ATOM 633 OE1 GLU B 21 10.485 -11.113 -25.299 1.00 25.00 O ATOM 634 OE2 GLU B 21 8.448 -11.157 -26.068 1.00 25.00 O ATOM 0 H GLU B 21 9.103 -7.581 -23.005 1.00 25.00 H new ATOM 0 HA GLU B 21 8.268 -9.680 -21.288 1.00 25.00 H new ATOM 0 HB2 GLU B 21 10.612 -9.487 -23.266 1.00 25.00 H new ATOM 0 HB3 GLU B 21 10.028 -10.985 -22.567 1.00 25.00 H new ATOM 0 HG2 GLU B 21 7.851 -10.654 -23.659 1.00 25.00 H new ATOM 0 HG3 GLU B 21 8.419 -9.145 -24.346 1.00 25.00 H new ATOM 642 N ARG B 22 11.016 -8.130 -20.613 1.00 25.00 N ATOM 643 CA ARG B 22 12.201 -8.021 -19.746 1.00 25.00 C ATOM 644 C ARG B 22 11.741 -8.027 -18.338 1.00 25.00 C ATOM 645 O ARG B 22 12.415 -8.543 -17.466 1.00 25.00 O ATOM 646 CB ARG B 22 12.958 -6.717 -20.038 1.00 25.00 C ATOM 647 CG ARG B 22 13.169 -6.449 -21.540 1.00 25.00 C ATOM 648 CD ARG B 22 13.791 -7.630 -22.301 1.00 25.00 C ATOM 649 NE ARG B 22 13.691 -7.385 -23.745 1.00 25.00 N ATOM 650 CZ ARG B 22 13.607 -8.308 -24.704 1.00 25.00 C ATOM 651 NH1 ARG B 22 13.629 -9.579 -24.445 1.00 25.00 N ATOM 652 NH2 ARG B 22 13.450 -7.953 -25.940 1.00 25.00 N ATOM 0 H ARG B 22 10.853 -7.310 -21.197 1.00 25.00 H new ATOM 0 HA ARG B 22 12.876 -8.857 -19.932 1.00 25.00 H new ATOM 0 HB2 ARG B 22 12.409 -5.882 -19.602 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.929 -6.752 -19.544 1.00 25.00 H new ATOM 0 HG2 ARG B 22 12.209 -6.202 -21.994 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.811 -5.576 -21.657 1.00 25.00 H new ATOM 0 HD2 ARG B 22 14.835 -7.753 -22.013 1.00 25.00 H new ATOM 0 HD3 ARG B 22 13.277 -8.556 -22.041 1.00 25.00 H new ATOM 0 HE ARG B 22 13.685 -6.410 -24.045 1.00 25.00 H new ATOM 0 HH11 ARG B 22 13.713 -9.902 -23.481 1.00 25.00 H new ATOM 0 HH12 ARG B 22 13.562 -10.256 -25.205 1.00 25.00 H new ATOM 0 HH21 ARG B 22 13.390 -6.964 -26.183 1.00 25.00 H new ATOM 0 HH22 ARG B 22 13.386 -8.662 -26.670 1.00 25.00 H new ATOM 666 N GLY B 23 10.563 -7.458 -18.143 1.00 25.00 N ATOM 667 CA GLY B 23 9.886 -7.527 -16.849 1.00 25.00 C ATOM 668 C GLY B 23 10.581 -6.671 -15.831 1.00 25.00 C ATOM 669 O GLY B 23 11.557 -6.016 -16.122 1.00 25.00 O ATOM 0 H GLY B 23 10.052 -6.943 -18.860 1.00 25.00 H new ATOM 0 HA2 GLY B 23 8.852 -7.201 -16.958 1.00 25.00 H new ATOM 0 HA3 GLY B 23 9.860 -8.560 -16.503 1.00 25.00 H new ATOM 673 N PHE B 24 10.075 -6.732 -14.601 1.00 25.00 N ATOM 674 CA PHE B 24 10.701 -6.060 -13.483 1.00 25.00 C ATOM 675 C PHE B 24 11.755 -7.011 -12.887 1.00 25.00 C ATOM 676 O PHE B 24 12.710 -6.548 -12.286 1.00 25.00 O ATOM 677 CB PHE B 24 9.649 -5.738 -12.409 1.00 25.00 C ATOM 678 CG PHE B 24 8.641 -6.837 -12.195 1.00 25.00 C ATOM 679 CD1 PHE B 24 7.518 -6.936 -13.016 1.00 25.00 C ATOM 680 CD2 PHE B 24 8.801 -7.762 -11.147 1.00 25.00 C ATOM 681 CE1 PHE B 24 6.529 -7.952 -12.817 1.00 25.00 C ATOM 682 CE2 PHE B 24 7.827 -8.795 -10.927 1.00 25.00 C ATOM 683 CZ PHE B 24 6.723 -8.878 -11.803 1.00 25.00 C ATOM 0 H PHE B 24 9.227 -7.246 -14.361 1.00 25.00 H new ATOM 0 HA PHE B 24 11.162 -5.130 -13.816 1.00 25.00 H new ATOM 0 HB2 PHE B 24 10.157 -5.535 -11.466 1.00 25.00 H new ATOM 0 HB3 PHE B 24 9.123 -4.826 -12.691 1.00 25.00 H new ATOM 0 HD1 PHE B 24 7.391 -6.229 -13.822 1.00 25.00 H new ATOM 0 HD2 PHE B 24 9.664 -7.695 -10.502 1.00 25.00 H new ATOM 0 HE1 PHE B 24 5.650 -7.996 -13.443 1.00 25.00 H new ATOM 0 HE2 PHE B 24 7.937 -9.492 -10.110 1.00 25.00 H new ATOM 0 HZ PHE B 24 6.012 -9.682 -11.681 1.00 25.00 H new