USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 5 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0507 USER MOD Single : A 9 SER OG : rot 23:sc= 1.08 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= -0.245 K(o=-0.25,f=-3.8!) USER MOD Single : A 18 ASN :FLIP amide:sc= 0 F(o=-0.71,f=0) USER MOD Single : A 19 TYR OH : rot 150:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.153 X(o=-0.15,f=-0.16) USER MOD Single : B 4 GLN : amide:sc= 0.448 X(o=0.45,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.0865 X(o=-0.087,f=-0.21) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0239 USER MOD Single : B 10 HIS : no HD1:sc= -0.342 X(o=-0.34,f=-0.13) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 2.020 -0.335 -2.588 1.00 25.00 N ATOM 10 CA ILE A 2 1.199 -0.795 -3.711 1.00 25.00 C ATOM 11 C ILE A 2 1.273 -2.315 -3.913 1.00 25.00 C ATOM 12 O ILE A 2 0.292 -2.941 -4.326 1.00 25.00 O ATOM 13 CB ILE A 2 1.639 -0.048 -5.042 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.666 -0.339 -6.192 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.073 -0.452 -5.489 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.701 0.246 -6.010 1.00 25.00 C ATOM 0 HA ILE A 2 0.163 -0.554 -3.473 1.00 25.00 H new ATOM 0 HB ILE A 2 1.627 1.017 -4.811 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.092 0.046 -7.118 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.573 -1.419 -6.309 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.333 0.082 -6.403 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.784 -0.196 -4.704 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.108 -1.526 -5.674 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -1.323 -0.008 -6.868 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -1.152 -0.158 -5.103 1.00 25.00 H new ATOM 0 HD13 ILE A 2 -0.625 1.330 -5.926 1.00 25.00 H new ATOM 28 N VAL A 3 2.410 -2.912 -3.599 1.00 25.00 N ATOM 29 CA VAL A 3 2.563 -4.351 -3.736 1.00 25.00 C ATOM 30 C VAL A 3 1.633 -5.093 -2.775 1.00 25.00 C ATOM 31 O VAL A 3 0.929 -5.992 -3.191 1.00 25.00 O ATOM 32 CB VAL A 3 4.039 -4.771 -3.494 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.203 -6.291 -3.439 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.928 -4.221 -4.623 1.00 25.00 C ATOM 0 H VAL A 3 3.236 -2.427 -3.250 1.00 25.00 H new ATOM 0 HA VAL A 3 2.288 -4.623 -4.755 1.00 25.00 H new ATOM 0 HB VAL A 3 4.338 -4.358 -2.531 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.251 -6.538 -3.268 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.598 -6.693 -2.626 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.877 -6.727 -4.383 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.962 -4.518 -4.449 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.591 -4.622 -5.579 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.861 -3.133 -4.642 1.00 25.00 H new ATOM 44 N GLU A 4 1.562 -4.707 -1.515 1.00 25.00 N ATOM 45 CA GLU A 4 0.688 -5.427 -0.592 1.00 25.00 C ATOM 46 C GLU A 4 -0.774 -5.044 -0.814 1.00 25.00 C ATOM 47 O GLU A 4 -1.666 -5.837 -0.574 1.00 25.00 O ATOM 48 CB GLU A 4 1.132 -5.208 0.856 1.00 25.00 C ATOM 49 CG GLU A 4 2.458 -5.901 1.143 1.00 25.00 C ATOM 50 CD GLU A 4 2.853 -5.827 2.597 1.00 25.00 C ATOM 51 OE1 GLU A 4 2.088 -5.964 3.491 1.00 25.00 O ATOM 52 OE2 GLU A 4 4.110 -5.597 2.793 1.00 25.00 O ATOM 0 H GLU A 4 2.078 -3.926 -1.111 1.00 25.00 H new ATOM 0 HA GLU A 4 0.771 -6.495 -0.796 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.229 -4.140 1.051 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.367 -5.588 1.534 1.00 25.00 H new ATOM 0 HG2 GLU A 4 2.389 -6.947 0.843 1.00 25.00 H new ATOM 0 HG3 GLU A 4 3.240 -5.446 0.535 1.00 25.00 H new ATOM 60 N GLN A 5 -1.007 -3.859 -1.346 1.00 25.00 N ATOM 61 CA GLN A 5 -2.367 -3.406 -1.638 1.00 25.00 C ATOM 62 C GLN A 5 -2.984 -4.196 -2.804 1.00 25.00 C ATOM 63 O GLN A 5 -4.167 -4.539 -2.762 1.00 25.00 O ATOM 64 CB GLN A 5 -2.352 -1.905 -1.961 1.00 25.00 C ATOM 65 CG GLN A 5 -3.751 -1.283 -1.950 1.00 25.00 C ATOM 66 CD GLN A 5 -4.391 -1.288 -0.578 1.00 25.00 C ATOM 67 OE1 GLN A 5 -3.900 -0.684 0.347 1.00 25.00 O ATOM 68 NE2 GLN A 5 -5.473 -2.016 -0.440 1.00 25.00 N ATOM 0 H GLN A 5 -0.277 -3.188 -1.587 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.984 -3.583 -0.757 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.724 -1.388 -1.236 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -1.899 -1.753 -2.941 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -3.689 -0.257 -2.312 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -4.390 -1.828 -2.645 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -5.860 -2.512 -1.243 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -5.928 -2.086 0.470 1.00 25.00 H new ATOM 77 N CYS A 6 -2.206 -4.438 -3.851 1.00 25.00 N ATOM 78 CA CYS A 6 -2.721 -5.076 -5.063 1.00 25.00 C ATOM 79 C CYS A 6 -2.229 -6.499 -5.332 1.00 25.00 C ATOM 80 O CYS A 6 -2.983 -7.332 -5.838 1.00 25.00 O ATOM 81 CB CYS A 6 -2.370 -4.213 -6.278 1.00 25.00 C ATOM 82 SG CYS A 6 -3.213 -2.602 -6.320 1.00 25.00 S ATOM 0 H CYS A 6 -1.214 -4.203 -3.889 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.795 -5.158 -4.895 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.293 -4.047 -6.292 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.619 -4.764 -7.185 1.00 25.00 H new ATOM 87 N CYS A 7 -0.966 -6.776 -5.074 1.00 25.00 N ATOM 88 CA CYS A 7 -0.420 -8.112 -5.384 1.00 25.00 C ATOM 89 C CYS A 7 -0.855 -9.082 -4.297 1.00 25.00 C ATOM 90 O CYS A 7 -0.972 -10.274 -4.548 1.00 25.00 O ATOM 91 CB CYS A 7 1.117 -8.083 -5.464 1.00 25.00 C ATOM 92 SG CYS A 7 1.788 -6.877 -6.657 1.00 25.00 S ATOM 0 H CYS A 7 -0.301 -6.122 -4.661 1.00 25.00 H new ATOM 0 HA CYS A 7 -0.801 -8.430 -6.355 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.516 -7.857 -4.475 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.473 -9.078 -5.732 1.00 25.00 H new ATOM 97 N THR A 8 -1.103 -8.562 -3.107 1.00 25.00 N ATOM 98 CA THR A 8 -1.502 -9.397 -1.975 1.00 25.00 C ATOM 99 C THR A 8 -3.021 -9.340 -1.754 1.00 25.00 C ATOM 100 O THR A 8 -3.677 -10.375 -1.735 1.00 25.00 O ATOM 101 CB THR A 8 -0.742 -8.979 -0.702 1.00 25.00 C ATOM 102 OG1 THR A 8 0.663 -8.984 -0.976 1.00 25.00 O ATOM 103 CG2 THR A 8 -1.020 -9.931 0.446 1.00 25.00 C ATOM 0 H THR A 8 -1.037 -7.567 -2.895 1.00 25.00 H new ATOM 0 HA THR A 8 -1.241 -10.430 -2.205 1.00 25.00 H new ATOM 0 HB THR A 8 -1.078 -7.983 -0.414 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.154 -8.717 -0.171 1.00 25.00 H new ATOM 0 HG21 THR A 8 -0.468 -9.607 1.329 1.00 25.00 H new ATOM 0 HG22 THR A 8 -2.088 -9.934 0.666 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.704 -10.937 0.169 1.00 25.00 H new ATOM 111 N SER A 9 -3.579 -8.150 -1.625 1.00 25.00 N ATOM 112 CA SER A 9 -5.025 -7.984 -1.424 1.00 25.00 C ATOM 113 C SER A 9 -5.702 -7.446 -2.691 1.00 25.00 C ATOM 114 O SER A 9 -5.083 -7.347 -3.743 1.00 25.00 O ATOM 115 CB SER A 9 -5.264 -7.046 -0.241 1.00 25.00 C ATOM 116 OG SER A 9 -4.639 -5.793 -0.421 1.00 25.00 O ATOM 0 H SER A 9 -3.058 -7.274 -1.655 1.00 25.00 H new ATOM 0 HA SER A 9 -5.467 -8.957 -1.208 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.336 -6.900 -0.106 1.00 25.00 H new ATOM 0 HB3 SER A 9 -4.888 -7.510 0.671 1.00 25.00 H new ATOM 0 HG SER A 9 -4.497 -5.633 -1.377 1.00 25.00 H new ATOM 122 N ILE A 10 -6.983 -7.123 -2.572 1.00 25.00 N ATOM 123 CA ILE A 10 -7.751 -6.548 -3.669 1.00 25.00 C ATOM 124 C ILE A 10 -7.610 -5.033 -3.574 1.00 25.00 C ATOM 125 O ILE A 10 -7.662 -4.476 -2.479 1.00 25.00 O ATOM 126 CB ILE A 10 -9.264 -6.914 -3.531 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.470 -8.445 -3.595 1.00 25.00 C ATOM 128 CG2 ILE A 10 -10.107 -6.202 -4.602 1.00 25.00 C ATOM 129 CD1 ILE A 10 -9.219 -9.078 -4.978 1.00 25.00 C ATOM 0 H ILE A 10 -7.519 -7.252 -1.714 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.384 -6.932 -4.621 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.603 -6.568 -2.555 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.806 -8.917 -2.870 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.491 -8.672 -3.288 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -11.155 -6.476 -4.481 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -9.999 -5.123 -4.492 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.765 -6.502 -5.593 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -9.389 -10.153 -4.922 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.901 -8.640 -5.707 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -8.190 -8.888 -5.284 1.00 25.00 H new ATOM 141 N CYS A 11 -7.436 -4.366 -4.707 1.00 25.00 N ATOM 142 CA CYS A 11 -7.342 -2.918 -4.728 1.00 25.00 C ATOM 143 C CYS A 11 -8.240 -2.344 -5.818 1.00 25.00 C ATOM 144 O CYS A 11 -8.554 -3.012 -6.813 1.00 25.00 O ATOM 145 CB CYS A 11 -5.899 -2.494 -4.930 1.00 25.00 C ATOM 146 SG CYS A 11 -5.182 -3.068 -6.498 1.00 25.00 S ATOM 0 H CYS A 11 -7.357 -4.808 -5.623 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.683 -2.525 -3.770 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -5.840 -1.406 -4.890 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.298 -2.876 -4.105 1.00 25.00 H new ATOM 151 N SER A 12 -8.724 -1.128 -5.594 1.00 25.00 N ATOM 152 CA SER A 12 -9.687 -0.474 -6.494 1.00 25.00 C ATOM 153 C SER A 12 -9.076 0.756 -7.125 1.00 25.00 C ATOM 154 O SER A 12 -8.071 1.265 -6.655 1.00 25.00 O ATOM 155 CB SER A 12 -10.922 -0.060 -5.695 1.00 25.00 C ATOM 156 OG SER A 12 -10.603 0.951 -4.760 1.00 25.00 O ATOM 0 H SER A 12 -8.465 -0.562 -4.786 1.00 25.00 H new ATOM 0 HA SER A 12 -9.962 -1.177 -7.281 1.00 25.00 H new ATOM 0 HB2 SER A 12 -11.696 0.298 -6.374 1.00 25.00 H new ATOM 0 HB3 SER A 12 -11.330 -0.926 -5.175 1.00 25.00 H new ATOM 0 HG SER A 12 -11.409 1.201 -4.261 1.00 25.00 H new ATOM 162 N LEU A 13 -9.727 1.263 -8.154 1.00 25.00 N ATOM 163 CA LEU A 13 -9.288 2.475 -8.850 1.00 25.00 C ATOM 164 C LEU A 13 -9.134 3.655 -7.883 1.00 25.00 C ATOM 165 O LEU A 13 -8.204 4.454 -7.985 1.00 25.00 O ATOM 166 CB LEU A 13 -10.270 2.824 -9.985 1.00 25.00 C ATOM 167 CG LEU A 13 -11.775 2.987 -9.710 1.00 25.00 C ATOM 168 CD1 LEU A 13 -12.346 3.906 -10.776 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.567 1.653 -9.723 1.00 25.00 C ATOM 0 H LEU A 13 -10.578 0.851 -8.538 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.307 2.277 -9.283 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.924 3.757 -10.430 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.167 2.050 -10.746 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.879 3.395 -8.705 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -13.414 4.040 -10.606 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.846 4.874 -10.728 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -12.188 3.464 -11.760 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.619 1.853 -9.521 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.468 1.181 -10.700 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.171 0.987 -8.957 1.00 25.00 H new ATOM 181 N TYR A 14 -10.033 3.712 -6.911 1.00 25.00 N ATOM 182 CA TYR A 14 -10.035 4.750 -5.881 1.00 25.00 C ATOM 183 C TYR A 14 -8.706 4.767 -5.125 1.00 25.00 C ATOM 184 O TYR A 14 -8.141 5.813 -4.830 1.00 25.00 O ATOM 185 CB TYR A 14 -11.183 4.427 -4.923 1.00 25.00 C ATOM 186 CG TYR A 14 -11.460 5.496 -3.866 1.00 25.00 C ATOM 187 CD1 TYR A 14 -10.751 5.482 -2.646 1.00 25.00 C ATOM 188 CD2 TYR A 14 -12.434 6.493 -4.083 1.00 25.00 C ATOM 189 CE1 TYR A 14 -11.028 6.458 -1.641 1.00 25.00 C ATOM 190 CE2 TYR A 14 -12.700 7.466 -3.086 1.00 25.00 C ATOM 191 CZ TYR A 14 -11.999 7.432 -1.870 1.00 25.00 C ATOM 192 OH TYR A 14 -12.265 8.350 -0.898 1.00 25.00 O ATOM 0 H TYR A 14 -10.789 3.035 -6.811 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.165 5.734 -6.331 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -12.090 4.270 -5.506 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -10.962 3.487 -4.418 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -9.996 4.730 -2.472 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -12.981 6.516 -5.014 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -10.487 6.442 -0.706 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -13.441 8.232 -3.262 1.00 25.00 H new ATOM 0 HH TYR A 14 -12.965 8.962 -1.209 1.00 25.00 H new ATOM 202 N GLN A 15 -8.180 3.588 -4.830 1.00 25.00 N ATOM 203 CA GLN A 15 -6.936 3.490 -4.114 1.00 25.00 C ATOM 204 C GLN A 15 -5.776 3.719 -5.079 1.00 25.00 C ATOM 205 O GLN A 15 -4.822 4.399 -4.728 1.00 25.00 O ATOM 206 CB GLN A 15 -6.806 2.135 -3.441 1.00 25.00 C ATOM 207 CG GLN A 15 -7.851 1.910 -2.349 1.00 25.00 C ATOM 208 CD GLN A 15 -7.845 0.495 -1.844 1.00 25.00 C ATOM 209 OE1 GLN A 15 -7.792 -0.430 -2.626 1.00 25.00 O ATOM 210 NE2 GLN A 15 -7.927 0.315 -0.563 1.00 25.00 N ATOM 0 H GLN A 15 -8.601 2.693 -5.079 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.914 4.253 -3.336 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -6.899 1.351 -4.193 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.810 2.044 -3.008 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.661 2.591 -1.520 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -8.840 2.151 -2.739 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -7.970 1.119 0.063 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.949 -0.631 -0.181 1.00 25.00 H new ATOM 219 N LEU A 16 -5.867 3.173 -6.294 1.00 25.00 N ATOM 220 CA LEU A 16 -4.801 3.290 -7.300 1.00 25.00 C ATOM 221 C LEU A 16 -4.467 4.752 -7.595 1.00 25.00 C ATOM 222 O LEU A 16 -3.315 5.093 -7.806 1.00 25.00 O ATOM 223 CB LEU A 16 -5.201 2.612 -8.618 1.00 25.00 C ATOM 224 CG LEU A 16 -4.747 1.163 -8.938 1.00 25.00 C ATOM 225 CD1 LEU A 16 -3.254 1.078 -9.051 1.00 25.00 C ATOM 226 CD2 LEU A 16 -5.227 0.179 -7.931 1.00 25.00 C ATOM 0 H LEU A 16 -6.677 2.639 -6.610 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.926 2.793 -6.881 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.290 2.624 -8.666 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -4.839 3.247 -9.427 1.00 25.00 H new ATOM 0 HG LEU A 16 -5.198 0.907 -9.897 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.964 0.052 -9.276 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -2.912 1.735 -9.850 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.800 1.386 -8.109 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -4.881 -0.818 -8.203 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -4.836 0.443 -6.949 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -6.317 0.190 -7.902 1.00 25.00 H new ATOM 238 N GLU A 17 -5.469 5.615 -7.560 1.00 25.00 N ATOM 239 CA GLU A 17 -5.250 7.055 -7.766 1.00 25.00 C ATOM 240 C GLU A 17 -4.308 7.678 -6.723 1.00 25.00 C ATOM 241 O GLU A 17 -3.590 8.639 -7.030 1.00 25.00 O ATOM 242 CB GLU A 17 -6.597 7.783 -7.740 1.00 25.00 C ATOM 243 CG GLU A 17 -7.388 7.595 -9.025 1.00 25.00 C ATOM 244 CD GLU A 17 -8.658 8.405 -9.061 1.00 25.00 C ATOM 245 OE1 GLU A 17 -9.487 8.412 -8.193 1.00 25.00 O ATOM 246 OE2 GLU A 17 -8.802 9.086 -10.149 1.00 25.00 O ATOM 0 H GLU A 17 -6.441 5.355 -7.392 1.00 25.00 H new ATOM 0 HA GLU A 17 -4.767 7.169 -8.736 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.186 7.419 -6.898 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.428 8.847 -7.574 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -6.763 7.873 -9.873 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -7.634 6.540 -9.142 1.00 25.00 H new ATOM 254 N ASN A 18 -4.260 7.124 -5.518 1.00 25.00 N ATOM 255 CA ASN A 18 -3.380 7.679 -4.470 1.00 25.00 C ATOM 256 C ASN A 18 -1.917 7.398 -4.781 1.00 25.00 C ATOM 257 O ASN A 18 -1.024 8.008 -4.219 1.00 25.00 O ATOM 258 CB ASN A 18 -3.733 7.097 -3.098 1.00 25.00 C ATOM 259 CG ASN A 18 -5.065 7.572 -2.595 1.00 25.00 C ATOM 260 OD1 ASN A 18 -6.059 6.737 -2.674 1.00 25.00 O flip ATOM 261 ND2 ASN A 18 -5.194 8.685 -2.130 1.00 25.00 N flip ATOM 0 H ASN A 18 -4.803 6.308 -5.235 1.00 25.00 H new ATOM 0 HA ASN A 18 -3.535 8.758 -4.449 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -3.739 6.009 -3.160 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -2.959 7.371 -2.381 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -4.393 9.314 -2.083 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.104 8.992 -1.786 1.00 25.00 H new ATOM 268 N TYR A 19 -1.679 6.506 -5.738 1.00 25.00 N ATOM 269 CA TYR A 19 -0.316 6.156 -6.159 1.00 25.00 C ATOM 270 C TYR A 19 0.050 6.903 -7.430 1.00 25.00 C ATOM 271 O TYR A 19 1.093 6.675 -8.027 1.00 25.00 O ATOM 272 CB TYR A 19 -0.244 4.645 -6.376 1.00 25.00 C ATOM 273 CG TYR A 19 -0.635 3.861 -5.159 1.00 25.00 C ATOM 274 CD1 TYR A 19 0.304 3.558 -4.143 1.00 25.00 C ATOM 275 CD2 TYR A 19 -1.946 3.384 -5.019 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.092 2.777 -2.997 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.336 2.601 -3.915 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.409 2.311 -2.904 1.00 25.00 C ATOM 279 OH TYR A 19 -1.844 1.569 -1.845 1.00 25.00 O ATOM 0 H TYR A 19 -2.413 6.008 -6.242 1.00 25.00 H new ATOM 0 HA TYR A 19 0.398 6.444 -5.387 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -0.897 4.371 -7.204 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.771 4.373 -6.667 1.00 25.00 H new ATOM 0 HD1 TYR A 19 1.320 3.913 -4.227 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.676 3.623 -5.778 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.621 2.554 -2.217 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.346 2.225 -3.848 1.00 25.00 H new ATOM 0 HH TYR A 19 -2.798 1.738 -1.697 1.00 25.00 H new ATOM 337 N VAL B 2 -11.747 -2.737 -13.119 1.00 25.00 N ATOM 338 CA VAL B 2 -12.376 -3.661 -12.172 1.00 25.00 C ATOM 339 C VAL B 2 -11.397 -3.884 -11.028 1.00 25.00 C ATOM 340 O VAL B 2 -10.195 -4.048 -11.260 1.00 25.00 O ATOM 341 CB VAL B 2 -12.723 -5.003 -12.877 1.00 25.00 C ATOM 342 CG1 VAL B 2 -13.358 -5.968 -11.896 1.00 25.00 C ATOM 343 CG2 VAL B 2 -13.685 -4.746 -14.055 1.00 25.00 C ATOM 0 HA VAL B 2 -13.308 -3.245 -11.790 1.00 25.00 H new ATOM 0 HB VAL B 2 -11.801 -5.445 -13.256 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -13.595 -6.902 -12.406 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -12.664 -6.166 -11.079 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -14.273 -5.531 -11.496 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -13.923 -5.691 -14.543 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -14.602 -4.289 -13.683 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -13.211 -4.076 -14.772 1.00 25.00 H new ATOM 353 N ASN B 3 -11.903 -3.881 -9.808 1.00 25.00 N ATOM 354 CA ASN B 3 -11.067 -4.131 -8.630 1.00 25.00 C ATOM 355 C ASN B 3 -10.771 -5.642 -8.548 1.00 25.00 C ATOM 356 O ASN B 3 -11.653 -6.465 -8.707 1.00 25.00 O ATOM 357 CB ASN B 3 -11.736 -3.616 -7.346 1.00 25.00 C ATOM 358 CG ASN B 3 -13.064 -4.282 -7.050 1.00 25.00 C ATOM 359 OD1 ASN B 3 -13.127 -5.281 -6.367 1.00 25.00 O ATOM 360 ND2 ASN B 3 -14.126 -3.690 -7.518 1.00 25.00 N ATOM 0 H ASN B 3 -12.886 -3.709 -9.599 1.00 25.00 H new ATOM 0 HA ASN B 3 -10.129 -3.584 -8.728 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -11.062 -3.777 -6.505 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -11.889 -2.540 -7.431 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -15.052 -4.066 -7.313 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -14.032 -2.850 -8.090 1.00 25.00 H new ATOM 367 N GLN B 4 -9.497 -5.981 -8.376 1.00 25.00 N ATOM 368 CA GLN B 4 -9.017 -7.370 -8.438 1.00 25.00 C ATOM 369 C GLN B 4 -7.564 -7.365 -7.954 1.00 25.00 C ATOM 370 O GLN B 4 -7.043 -6.319 -7.613 1.00 25.00 O ATOM 371 CB GLN B 4 -9.099 -7.868 -9.888 1.00 25.00 C ATOM 372 CG GLN B 4 -8.279 -7.057 -10.875 1.00 25.00 C ATOM 373 CD GLN B 4 -8.672 -7.320 -12.310 1.00 25.00 C ATOM 374 OE1 GLN B 4 -8.508 -8.408 -12.820 1.00 25.00 O ATOM 375 NE2 GLN B 4 -9.210 -6.321 -12.950 1.00 25.00 N ATOM 0 H GLN B 4 -8.760 -5.301 -8.188 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.621 -8.031 -7.816 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.766 -8.905 -9.923 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.142 -7.857 -10.205 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -8.401 -5.996 -10.657 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -7.223 -7.291 -10.743 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.330 -5.422 -12.484 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.511 -6.438 -13.917 1.00 25.00 H new ATOM 384 N HIS B 5 -6.918 -8.519 -7.959 1.00 25.00 N ATOM 385 CA HIS B 5 -5.492 -8.622 -7.615 1.00 25.00 C ATOM 386 C HIS B 5 -4.709 -8.223 -8.856 1.00 25.00 C ATOM 387 O HIS B 5 -5.030 -8.663 -9.950 1.00 25.00 O ATOM 388 CB HIS B 5 -5.106 -10.040 -7.225 1.00 25.00 C ATOM 389 CG HIS B 5 -5.705 -10.504 -5.939 1.00 25.00 C ATOM 390 ND1 HIS B 5 -5.200 -10.156 -4.678 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.769 -11.303 -5.671 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.945 -10.726 -3.743 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.878 -11.438 -4.316 1.00 25.00 N ATOM 0 H HIS B 5 -7.354 -9.409 -8.198 1.00 25.00 H new ATOM 0 HA HIS B 5 -5.276 -7.977 -6.763 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -5.410 -10.720 -8.021 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -4.020 -10.102 -7.151 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.419 -11.755 -6.405 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.804 -10.619 -2.678 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -7.575 -12.003 -3.831 1.00 25.00 H new ATOM 402 N LEU B 6 -3.703 -7.383 -8.681 1.00 25.00 N ATOM 403 CA LEU B 6 -2.891 -6.866 -9.806 1.00 25.00 C ATOM 404 C LEU B 6 -1.432 -6.785 -9.382 1.00 25.00 C ATOM 405 O LEU B 6 -1.135 -6.410 -8.265 1.00 25.00 O ATOM 406 CB LEU B 6 -3.367 -5.456 -10.174 1.00 25.00 C ATOM 407 CG LEU B 6 -4.750 -5.366 -10.821 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.424 -4.051 -10.484 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.632 -5.541 -12.348 1.00 25.00 C ATOM 0 H LEU B 6 -3.415 -7.033 -7.767 1.00 25.00 H new ATOM 0 HA LEU B 6 -2.998 -7.534 -10.661 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.370 -4.847 -9.270 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.639 -5.014 -10.854 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.369 -6.169 -10.422 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.405 -4.014 -10.957 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.538 -3.967 -9.403 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.814 -3.225 -10.849 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.622 -5.475 -12.799 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.994 -4.757 -12.756 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.196 -6.515 -12.570 1.00 25.00 H new ATOM 421 N CYS B 7 -0.528 -7.130 -10.284 1.00 25.00 N ATOM 422 CA CYS B 7 0.903 -7.084 -9.974 1.00 25.00 C ATOM 423 C CYS B 7 1.710 -6.894 -11.250 1.00 25.00 C ATOM 424 O CYS B 7 1.149 -7.020 -12.346 1.00 25.00 O ATOM 425 CB CYS B 7 1.350 -8.368 -9.256 1.00 25.00 C ATOM 426 SG CYS B 7 2.680 -8.057 -8.051 1.00 25.00 S ATOM 0 H CYS B 7 -0.750 -7.443 -11.229 1.00 25.00 H new ATOM 0 HA CYS B 7 1.081 -6.239 -9.309 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.496 -8.812 -8.745 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.693 -9.094 -9.993 1.00 25.00 H new ATOM 431 N GLY B 8 3.003 -6.584 -11.135 1.00 25.00 N ATOM 432 CA GLY B 8 3.866 -6.408 -12.300 1.00 25.00 C ATOM 433 C GLY B 8 3.330 -5.402 -13.299 1.00 25.00 C ATOM 434 O GLY B 8 2.714 -4.380 -12.947 1.00 25.00 O ATOM 0 H GLY B 8 3.475 -6.450 -10.241 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.853 -6.088 -11.967 1.00 25.00 H new ATOM 0 HA3 GLY B 8 3.994 -7.370 -12.797 1.00 25.00 H new ATOM 438 N SER B 9 3.535 -5.704 -14.576 1.00 25.00 N ATOM 439 CA SER B 9 3.064 -4.846 -15.657 1.00 25.00 C ATOM 440 C SER B 9 1.551 -4.728 -15.651 1.00 25.00 C ATOM 441 O SER B 9 1.011 -3.717 -16.059 1.00 25.00 O ATOM 442 CB SER B 9 3.536 -5.431 -16.970 1.00 25.00 C ATOM 443 OG SER B 9 4.864 -5.885 -16.837 1.00 25.00 O ATOM 0 H SER B 9 4.027 -6.541 -14.889 1.00 25.00 H new ATOM 0 HA SER B 9 3.469 -3.843 -15.520 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.887 -6.255 -17.266 1.00 25.00 H new ATOM 0 HB3 SER B 9 3.475 -4.679 -17.757 1.00 25.00 H new ATOM 0 HG SER B 9 5.167 -6.265 -17.688 1.00 25.00 H new ATOM 449 N HIS B 10 0.840 -5.705 -15.103 1.00 25.00 N ATOM 450 CA HIS B 10 -0.614 -5.604 -14.993 1.00 25.00 C ATOM 451 C HIS B 10 -0.991 -4.538 -13.957 1.00 25.00 C ATOM 452 O HIS B 10 -1.968 -3.817 -14.134 1.00 25.00 O ATOM 453 CB HIS B 10 -1.226 -6.963 -14.632 1.00 25.00 C ATOM 454 CG HIS B 10 -2.490 -7.250 -15.386 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.098 -8.509 -15.450 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.273 -6.456 -16.159 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.182 -8.421 -16.198 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.298 -7.204 -16.651 1.00 25.00 N ATOM 0 H HIS B 10 1.238 -6.567 -14.731 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.019 -5.303 -15.959 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.500 -7.749 -14.837 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.432 -6.991 -13.562 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.110 -5.406 -16.352 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -4.866 -9.231 -16.403 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.035 -6.868 -17.271 1.00 25.00 H new ATOM 467 N LEU B 11 -0.193 -4.392 -12.909 1.00 25.00 N ATOM 468 CA LEU B 11 -0.397 -3.295 -11.942 1.00 25.00 C ATOM 469 C LEU B 11 -0.109 -1.969 -12.620 1.00 25.00 C ATOM 470 O LEU B 11 -0.868 -1.027 -12.475 1.00 25.00 O ATOM 471 CB LEU B 11 0.543 -3.422 -10.738 1.00 25.00 C ATOM 472 CG LEU B 11 -0.096 -3.216 -9.362 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.995 -3.392 -8.296 1.00 25.00 C ATOM 474 CD2 LEU B 11 -0.742 -1.846 -9.230 1.00 25.00 C ATOM 0 H LEU B 11 0.595 -5.004 -12.698 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.429 -3.348 -11.595 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.998 -4.412 -10.761 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.349 -2.698 -10.854 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.889 -3.952 -9.229 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.562 -3.249 -7.306 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.415 -4.395 -8.368 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.783 -2.656 -8.457 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.182 -1.745 -8.238 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.013 -1.073 -9.372 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.521 -1.737 -9.985 1.00 25.00 H new ATOM 486 N VAL B 12 0.971 -1.913 -13.397 1.00 25.00 N ATOM 487 CA VAL B 12 1.307 -0.670 -14.111 1.00 25.00 C ATOM 488 C VAL B 12 0.163 -0.312 -15.064 1.00 25.00 C ATOM 489 O VAL B 12 -0.242 0.840 -15.133 1.00 25.00 O ATOM 490 CB VAL B 12 2.643 -0.796 -14.882 1.00 25.00 C ATOM 491 CG1 VAL B 12 2.973 0.493 -15.629 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.779 -1.122 -13.915 1.00 25.00 C ATOM 0 H VAL B 12 1.617 -2.688 -13.550 1.00 25.00 H new ATOM 0 HA VAL B 12 1.436 0.127 -13.379 1.00 25.00 H new ATOM 0 HB VAL B 12 2.533 -1.602 -15.608 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.917 0.374 -16.161 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.179 0.713 -16.343 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.059 1.314 -14.917 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.714 -1.208 -14.468 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.867 -0.326 -13.176 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.568 -2.065 -13.410 1.00 25.00 H new ATOM 502 N GLU B 13 -0.393 -1.308 -15.741 1.00 25.00 N ATOM 503 CA GLU B 13 -1.510 -1.091 -16.659 1.00 25.00 C ATOM 504 C GLU B 13 -2.729 -0.565 -15.919 1.00 25.00 C ATOM 505 O GLU B 13 -3.385 0.330 -16.388 1.00 25.00 O ATOM 506 CB GLU B 13 -1.893 -2.386 -17.372 1.00 25.00 C ATOM 507 CG GLU B 13 -1.084 -2.644 -18.618 1.00 25.00 C ATOM 508 CD GLU B 13 -1.440 -3.948 -19.263 1.00 25.00 C ATOM 509 OE1 GLU B 13 -2.138 -4.053 -20.224 1.00 25.00 O ATOM 510 OE2 GLU B 13 -0.996 -4.978 -18.630 1.00 25.00 O ATOM 0 H GLU B 13 -0.089 -2.279 -15.673 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.183 -0.354 -17.393 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.765 -3.222 -16.685 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.950 -2.349 -17.635 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.245 -1.833 -19.328 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.023 -2.642 -18.367 1.00 25.00 H new ATOM 518 N ALA B 14 -3.023 -1.103 -14.754 1.00 25.00 N ATOM 519 CA ALA B 14 -4.169 -0.619 -13.978 1.00 25.00 C ATOM 520 C ALA B 14 -3.982 0.848 -13.591 1.00 25.00 C ATOM 521 O ALA B 14 -4.885 1.666 -13.804 1.00 25.00 O ATOM 522 CB ALA B 14 -4.351 -1.477 -12.739 1.00 25.00 C ATOM 0 H ALA B 14 -2.500 -1.864 -14.320 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.065 -0.693 -14.595 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.204 -1.113 -12.166 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.528 -2.511 -13.035 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.452 -1.424 -12.125 1.00 25.00 H new ATOM 528 N LEU B 15 -2.791 1.192 -13.099 1.00 25.00 N ATOM 529 CA LEU B 15 -2.459 2.575 -12.742 1.00 25.00 C ATOM 530 C LEU B 15 -2.548 3.476 -13.990 1.00 25.00 C ATOM 531 O LEU B 15 -3.022 4.601 -13.924 1.00 25.00 O ATOM 532 CB LEU B 15 -1.043 2.606 -12.135 1.00 25.00 C ATOM 533 CG LEU B 15 -0.841 3.404 -10.827 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.584 3.184 -10.330 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.123 4.906 -10.949 1.00 25.00 C ATOM 0 H LEU B 15 -2.034 0.528 -12.937 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.168 2.953 -12.006 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.734 1.577 -11.952 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.365 3.014 -12.885 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.575 3.026 -10.116 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.738 3.743 -9.407 1.00 25.00 H new ATOM 0 HD12 LEU B 15 0.744 2.122 -10.142 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.290 3.529 -11.085 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -0.956 5.387 -9.985 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.456 5.342 -11.692 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.158 5.058 -11.256 1.00 25.00 H new ATOM 547 N TYR B 16 -2.149 2.958 -15.133 1.00 25.00 N ATOM 548 CA TYR B 16 -2.253 3.693 -16.394 1.00 25.00 C ATOM 549 C TYR B 16 -3.725 3.891 -16.816 1.00 25.00 C ATOM 550 O TYR B 16 -4.106 4.968 -17.232 1.00 25.00 O ATOM 551 CB TYR B 16 -1.514 2.925 -17.501 1.00 25.00 C ATOM 552 CG TYR B 16 -1.882 3.408 -18.890 1.00 25.00 C ATOM 553 CD1 TYR B 16 -1.304 4.578 -19.439 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.834 2.710 -19.649 1.00 25.00 C ATOM 555 CE1 TYR B 16 -1.669 5.024 -20.740 1.00 25.00 C ATOM 556 CE2 TYR B 16 -3.207 3.152 -20.934 1.00 25.00 C ATOM 557 CZ TYR B 16 -2.617 4.313 -21.469 1.00 25.00 C ATOM 558 OH TYR B 16 -2.987 4.754 -22.722 1.00 25.00 O ATOM 0 H TYR B 16 -1.746 2.025 -15.223 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.802 4.674 -16.246 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.439 3.031 -17.356 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.744 1.863 -17.417 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.580 5.137 -18.865 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.288 1.819 -19.241 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -1.213 5.909 -21.159 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.941 2.603 -21.505 1.00 25.00 H new ATOM 0 HH TYR B 16 -3.657 4.146 -23.098 1.00 25.00 H new ATOM 568 N LEU B 17 -4.560 2.872 -16.678 1.00 25.00 N ATOM 569 CA LEU B 17 -5.940 2.973 -17.104 1.00 25.00 C ATOM 570 C LEU B 17 -6.687 3.976 -16.260 1.00 25.00 C ATOM 571 O LEU B 17 -7.526 4.717 -16.777 1.00 25.00 O ATOM 572 CB LEU B 17 -6.626 1.597 -17.030 1.00 25.00 C ATOM 573 CG LEU B 17 -6.195 0.599 -18.107 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.716 -0.794 -17.746 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.705 0.984 -19.490 1.00 25.00 C ATOM 0 H LEU B 17 -4.304 1.971 -16.275 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.954 3.316 -18.139 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.426 1.161 -16.051 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.704 1.741 -17.101 1.00 25.00 H new ATOM 0 HG LEU B 17 -5.106 0.605 -18.143 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.410 -1.507 -18.512 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -6.305 -1.098 -16.783 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.804 -0.771 -17.686 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.373 0.245 -20.219 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.794 1.019 -19.479 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.313 1.964 -19.762 1.00 25.00 H new ATOM 587 N VAL B 18 -6.419 3.991 -14.957 1.00 25.00 N ATOM 588 CA VAL B 18 -7.117 4.932 -14.080 1.00 25.00 C ATOM 589 C VAL B 18 -6.513 6.348 -14.097 1.00 25.00 C ATOM 590 O VAL B 18 -7.233 7.340 -13.935 1.00 25.00 O ATOM 591 CB VAL B 18 -7.190 4.388 -12.633 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.823 4.232 -11.996 1.00 25.00 C ATOM 593 CG2 VAL B 18 -8.061 5.248 -11.755 1.00 25.00 C ATOM 0 H VAL B 18 -5.744 3.382 -14.493 1.00 25.00 H new ATOM 0 HA VAL B 18 -8.127 5.024 -14.479 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.638 3.398 -12.715 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.936 3.847 -10.982 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.225 3.536 -12.584 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.324 5.201 -11.963 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -8.086 4.832 -10.748 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.656 6.259 -11.720 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -9.072 5.276 -12.161 1.00 25.00 H new ATOM 603 N CYS B 19 -5.198 6.451 -14.262 1.00 25.00 N ATOM 604 CA CYS B 19 -4.524 7.747 -14.126 1.00 25.00 C ATOM 605 C CYS B 19 -3.517 8.133 -15.202 1.00 25.00 C ATOM 606 O CYS B 19 -3.252 9.313 -15.430 1.00 25.00 O ATOM 607 CB CYS B 19 -3.808 7.778 -12.795 1.00 25.00 C ATOM 608 SG CYS B 19 -3.782 9.444 -12.047 1.00 25.00 S ATOM 0 H CYS B 19 -4.582 5.669 -14.486 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.330 8.474 -14.223 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -4.294 7.084 -12.109 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.784 7.429 -12.930 1.00 25.00 H new ATOM 0 HG CYS B 19 -3.156 9.399 -10.909 1.00 25.00 H new ATOM 613 N GLY B 20 -2.980 7.158 -15.904 1.00 25.00 N ATOM 614 CA GLY B 20 -2.068 7.469 -16.989 1.00 25.00 C ATOM 615 C GLY B 20 -2.764 8.208 -18.104 1.00 25.00 C ATOM 616 O GLY B 20 -2.224 9.151 -18.665 1.00 25.00 O ATOM 0 H GLY B 20 -3.152 6.164 -15.750 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.244 8.073 -16.610 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.635 6.547 -17.377 1.00 25.00 H new