USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 338 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= 0.316 K(o=0.91,f=-0.96) USER MOD Set 1.2: B 10 HIS : no HE2:sc= 0.591 K(o=0.91,f=-3.7!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 23:sc= 0.803 USER MOD Single : A 12 SER OG : rot -160:sc= -0.162 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.108 X(o=-0.11,f=-0.11) USER MOD Single : A 18 ASN : amide:sc= 0.581 K(o=0.58,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0569 USER MOD Single : A 21 ASN : amide:sc= 0.0711 X(o=0.071,f=0) USER MOD Single : B 1 PHE N :NH3+ -120:sc= 0.15 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0347 K(o=-0.035,f=-1.3) USER MOD Single : B 5 HIS : no HD1:sc= -2.97 K(o=-3,f=-6.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 1.898 2.099 -5.497 1.00 25.00 N ATOM 30 CA VAL A 3 2.954 1.973 -6.496 1.00 25.00 C ATOM 31 C VAL A 3 3.245 0.504 -6.809 1.00 25.00 C ATOM 32 O VAL A 3 3.491 0.157 -7.949 1.00 25.00 O ATOM 33 CB VAL A 3 4.237 2.749 -6.052 1.00 25.00 C ATOM 34 CG1 VAL A 3 4.792 2.206 -4.716 1.00 25.00 C ATOM 35 CG2 VAL A 3 5.308 2.719 -7.150 1.00 25.00 C ATOM 0 HA VAL A 3 2.606 2.431 -7.422 1.00 25.00 H new ATOM 0 HB VAL A 3 3.953 3.789 -5.890 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.683 2.768 -4.437 1.00 25.00 H new ATOM 0 HG12 VAL A 3 4.037 2.314 -3.938 1.00 25.00 H new ATOM 0 HG13 VAL A 3 5.048 1.153 -4.830 1.00 25.00 H new ATOM 0 HG21 VAL A 3 6.189 3.266 -6.814 1.00 25.00 H new ATOM 0 HG22 VAL A 3 5.582 1.686 -7.363 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.915 3.184 -8.054 1.00 25.00 H new ATOM 45 N GLU A 4 3.147 -0.374 -5.819 1.00 25.00 N ATOM 46 CA GLU A 4 3.377 -1.800 -6.049 1.00 25.00 C ATOM 47 C GLU A 4 2.252 -2.351 -6.906 1.00 25.00 C ATOM 48 O GLU A 4 2.487 -3.110 -7.830 1.00 25.00 O ATOM 49 CB GLU A 4 3.407 -2.566 -4.726 1.00 25.00 C ATOM 50 CG GLU A 4 4.572 -2.211 -3.823 1.00 25.00 C ATOM 51 CD GLU A 4 4.330 -2.613 -2.398 1.00 25.00 C ATOM 52 OE1 GLU A 4 3.427 -2.169 -1.724 1.00 25.00 O ATOM 53 OE2 GLU A 4 5.164 -3.485 -1.961 1.00 25.00 O ATOM 0 H GLU A 4 2.912 -0.130 -4.857 1.00 25.00 H new ATOM 0 HA GLU A 4 4.338 -1.921 -6.549 1.00 25.00 H new ATOM 0 HB2 GLU A 4 2.477 -2.377 -4.190 1.00 25.00 H new ATOM 0 HB3 GLU A 4 3.441 -3.634 -4.939 1.00 25.00 H new ATOM 0 HG2 GLU A 4 5.475 -2.701 -4.188 1.00 25.00 H new ATOM 0 HG3 GLU A 4 4.751 -1.137 -3.870 1.00 25.00 H new ATOM 61 N GLN A 5 1.030 -1.944 -6.595 1.00 25.00 N ATOM 62 CA GLN A 5 -0.155 -2.415 -7.305 1.00 25.00 C ATOM 63 C GLN A 5 -0.133 -2.006 -8.778 1.00 25.00 C ATOM 64 O GLN A 5 -0.653 -2.724 -9.622 1.00 25.00 O ATOM 65 CB GLN A 5 -1.412 -1.885 -6.601 1.00 25.00 C ATOM 66 CG GLN A 5 -1.646 -2.557 -5.237 1.00 25.00 C ATOM 67 CD GLN A 5 -2.509 -1.731 -4.304 1.00 25.00 C ATOM 68 OE1 GLN A 5 -2.021 -1.173 -3.323 1.00 25.00 O ATOM 69 NE2 GLN A 5 -3.785 -1.663 -4.584 1.00 25.00 N ATOM 0 H GLN A 5 0.830 -1.280 -5.847 1.00 25.00 H new ATOM 0 HA GLN A 5 -0.164 -3.505 -7.284 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.320 -0.808 -6.462 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.280 -2.051 -7.239 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.117 -3.527 -5.393 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -0.683 -2.743 -4.761 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -4.153 -2.140 -5.407 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -4.412 -1.133 -3.979 1.00 25.00 H new ATOM 78 N CYS A 6 0.524 -0.896 -9.092 1.00 25.00 N ATOM 79 CA CYS A 6 0.717 -0.496 -10.487 1.00 25.00 C ATOM 80 C CYS A 6 1.953 -1.144 -11.117 1.00 25.00 C ATOM 81 O CYS A 6 2.000 -1.333 -12.328 1.00 25.00 O ATOM 82 CB CYS A 6 0.862 1.026 -10.587 1.00 25.00 C ATOM 83 SG CYS A 6 -0.673 1.944 -10.239 1.00 25.00 S ATOM 0 H CYS A 6 0.931 -0.259 -8.408 1.00 25.00 H new ATOM 0 HA CYS A 6 -0.164 -0.836 -11.032 1.00 25.00 H new ATOM 0 HB2 CYS A 6 1.634 1.353 -9.891 1.00 25.00 H new ATOM 0 HB3 CYS A 6 1.207 1.282 -11.589 1.00 25.00 H new ATOM 88 N CYS A 7 2.967 -1.439 -10.317 1.00 25.00 N ATOM 89 CA CYS A 7 4.224 -1.960 -10.850 1.00 25.00 C ATOM 90 C CYS A 7 4.225 -3.468 -11.095 1.00 25.00 C ATOM 91 O CYS A 7 4.637 -3.928 -12.151 1.00 25.00 O ATOM 92 CB CYS A 7 5.386 -1.649 -9.899 1.00 25.00 C ATOM 93 SG CYS A 7 6.457 -0.298 -10.481 1.00 25.00 S ATOM 0 H CYS A 7 2.948 -1.329 -9.303 1.00 25.00 H new ATOM 0 HA CYS A 7 4.343 -1.461 -11.812 1.00 25.00 H new ATOM 0 HB2 CYS A 7 4.984 -1.388 -8.920 1.00 25.00 H new ATOM 0 HB3 CYS A 7 5.988 -2.548 -9.767 1.00 25.00 H new ATOM 98 N THR A 8 3.831 -4.244 -10.095 1.00 25.00 N ATOM 99 CA THR A 8 3.914 -5.704 -10.192 1.00 25.00 C ATOM 100 C THR A 8 2.647 -6.266 -10.821 1.00 25.00 C ATOM 101 O THR A 8 2.633 -7.370 -11.356 1.00 25.00 O ATOM 102 CB THR A 8 4.193 -6.349 -8.796 1.00 25.00 C ATOM 103 OG1 THR A 8 4.705 -7.670 -8.971 1.00 25.00 O ATOM 104 CG2 THR A 8 2.945 -6.444 -7.931 1.00 25.00 C ATOM 0 H THR A 8 3.454 -3.897 -9.213 1.00 25.00 H new ATOM 0 HA THR A 8 4.755 -5.957 -10.838 1.00 25.00 H new ATOM 0 HB THR A 8 4.912 -5.703 -8.293 1.00 25.00 H new ATOM 0 HG1 THR A 8 4.881 -8.072 -8.094 1.00 25.00 H new ATOM 0 HG21 THR A 8 3.199 -6.900 -6.974 1.00 25.00 H new ATOM 0 HG22 THR A 8 2.543 -5.445 -7.762 1.00 25.00 H new ATOM 0 HG23 THR A 8 2.198 -7.055 -8.437 1.00 25.00 H new ATOM 112 N SER A 9 1.583 -5.476 -10.800 1.00 25.00 N ATOM 113 CA SER A 9 0.313 -5.900 -11.358 1.00 25.00 C ATOM 114 C SER A 9 -0.329 -4.728 -12.073 1.00 25.00 C ATOM 115 O SER A 9 0.304 -3.697 -12.246 1.00 25.00 O ATOM 116 CB SER A 9 -0.591 -6.434 -10.242 1.00 25.00 C ATOM 117 OG SER A 9 -0.729 -5.476 -9.203 1.00 25.00 O ATOM 0 H SER A 9 1.577 -4.537 -10.401 1.00 25.00 H new ATOM 0 HA SER A 9 0.468 -6.704 -12.077 1.00 25.00 H new ATOM 0 HB2 SER A 9 -1.572 -6.680 -10.649 1.00 25.00 H new ATOM 0 HB3 SER A 9 -0.173 -7.356 -9.839 1.00 25.00 H new ATOM 0 HG SER A 9 -0.543 -4.581 -9.556 1.00 25.00 H new ATOM 123 N ILE A 10 -1.527 -4.909 -12.601 1.00 25.00 N ATOM 124 CA ILE A 10 -2.168 -3.852 -13.379 1.00 25.00 C ATOM 125 C ILE A 10 -3.034 -3.044 -12.428 1.00 25.00 C ATOM 126 O ILE A 10 -3.853 -3.609 -11.711 1.00 25.00 O ATOM 127 CB ILE A 10 -3.090 -4.417 -14.513 1.00 25.00 C ATOM 128 CG1 ILE A 10 -2.374 -5.496 -15.357 1.00 25.00 C ATOM 129 CG2 ILE A 10 -3.595 -3.261 -15.418 1.00 25.00 C ATOM 130 CD1 ILE A 10 -1.245 -4.993 -16.245 1.00 25.00 C ATOM 0 H ILE A 10 -2.074 -5.765 -12.510 1.00 25.00 H new ATOM 0 HA ILE A 10 -1.388 -3.254 -13.850 1.00 25.00 H new ATOM 0 HB ILE A 10 -3.945 -4.896 -14.036 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -1.972 -6.252 -14.683 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -3.114 -5.990 -15.986 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -4.235 -3.666 -16.202 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -4.163 -2.550 -14.817 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -2.743 -2.754 -15.871 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -0.812 -5.830 -16.792 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -1.636 -4.261 -16.951 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -0.477 -4.527 -15.628 1.00 25.00 H new ATOM 142 N CYS A 11 -2.892 -1.728 -12.453 1.00 25.00 N ATOM 143 CA CYS A 11 -3.788 -0.861 -11.707 1.00 25.00 C ATOM 144 C CYS A 11 -4.633 -0.142 -12.752 1.00 25.00 C ATOM 145 O CYS A 11 -4.144 0.196 -13.830 1.00 25.00 O ATOM 146 CB CYS A 11 -3.006 0.101 -10.805 1.00 25.00 C ATOM 147 SG CYS A 11 -1.957 1.304 -11.679 1.00 25.00 S ATOM 0 H CYS A 11 -2.168 -1.239 -12.980 1.00 25.00 H new ATOM 0 HA CYS A 11 -4.427 -1.422 -11.025 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.715 0.646 -10.182 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -2.378 -0.485 -10.134 1.00 25.00 H new ATOM 152 N SER A 12 -5.919 0.003 -12.477 1.00 25.00 N ATOM 153 CA SER A 12 -6.840 0.597 -13.437 1.00 25.00 C ATOM 154 C SER A 12 -6.712 2.110 -13.395 1.00 25.00 C ATOM 155 O SER A 12 -6.082 2.661 -12.492 1.00 25.00 O ATOM 156 CB SER A 12 -8.272 0.189 -13.096 1.00 25.00 C ATOM 157 OG SER A 12 -8.626 0.677 -11.814 1.00 25.00 O ATOM 0 H SER A 12 -6.350 -0.282 -11.598 1.00 25.00 H new ATOM 0 HA SER A 12 -6.597 0.243 -14.439 1.00 25.00 H new ATOM 0 HB2 SER A 12 -8.959 0.582 -13.846 1.00 25.00 H new ATOM 0 HB3 SER A 12 -8.364 -0.897 -13.118 1.00 25.00 H new ATOM 0 HG SER A 12 -9.389 0.168 -11.469 1.00 25.00 H new ATOM 163 N LEU A 13 -7.347 2.791 -14.339 1.00 25.00 N ATOM 164 CA LEU A 13 -7.318 4.251 -14.376 1.00 25.00 C ATOM 165 C LEU A 13 -7.905 4.851 -13.095 1.00 25.00 C ATOM 166 O LEU A 13 -7.480 5.900 -12.657 1.00 25.00 O ATOM 167 CB LEU A 13 -8.061 4.771 -15.616 1.00 25.00 C ATOM 168 CG LEU A 13 -9.590 4.584 -15.662 1.00 25.00 C ATOM 169 CD1 LEU A 13 -10.305 5.867 -15.247 1.00 25.00 C ATOM 170 CD2 LEU A 13 -10.028 4.180 -17.065 1.00 25.00 C ATOM 0 H LEU A 13 -7.888 2.360 -15.089 1.00 25.00 H new ATOM 0 HA LEU A 13 -6.277 4.567 -14.440 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -7.850 5.836 -15.712 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -7.636 4.281 -16.492 1.00 25.00 H new ATOM 0 HG LEU A 13 -9.858 3.794 -14.961 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -11.383 5.712 -15.287 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -10.014 6.133 -14.231 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -10.029 6.673 -15.927 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -11.110 4.051 -17.085 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -9.742 4.957 -17.773 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -9.545 3.242 -17.341 1.00 25.00 H new ATOM 182 N TYR A 14 -8.838 4.148 -12.469 1.00 25.00 N ATOM 183 CA TYR A 14 -9.460 4.623 -11.237 1.00 25.00 C ATOM 184 C TYR A 14 -8.455 4.635 -10.091 1.00 25.00 C ATOM 185 O TYR A 14 -8.436 5.540 -9.273 1.00 25.00 O ATOM 186 CB TYR A 14 -10.633 3.716 -10.885 1.00 25.00 C ATOM 187 CG TYR A 14 -11.536 3.459 -12.069 1.00 25.00 C ATOM 188 CD1 TYR A 14 -12.384 4.469 -12.568 1.00 25.00 C ATOM 189 CD2 TYR A 14 -11.536 2.204 -12.710 1.00 25.00 C ATOM 190 CE1 TYR A 14 -13.220 4.228 -13.692 1.00 25.00 C ATOM 191 CE2 TYR A 14 -12.363 1.962 -13.841 1.00 25.00 C ATOM 192 CZ TYR A 14 -13.194 2.978 -14.319 1.00 25.00 C ATOM 193 OH TYR A 14 -13.991 2.741 -15.411 1.00 25.00 O ATOM 0 H TYR A 14 -9.183 3.244 -12.793 1.00 25.00 H new ATOM 0 HA TYR A 14 -9.813 5.643 -11.392 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -10.254 2.766 -10.507 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.212 4.171 -10.081 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -12.398 5.438 -12.090 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.899 1.415 -12.337 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.872 5.006 -14.060 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -12.349 0.998 -14.328 1.00 25.00 H new ATOM 0 HH TYR A 14 -13.850 1.824 -15.726 1.00 25.00 H new ATOM 203 N GLN A 15 -7.579 3.644 -10.072 1.00 25.00 N ATOM 204 CA GLN A 15 -6.529 3.585 -9.062 1.00 25.00 C ATOM 205 C GLN A 15 -5.528 4.701 -9.325 1.00 25.00 C ATOM 206 O GLN A 15 -5.045 5.346 -8.403 1.00 25.00 O ATOM 207 CB GLN A 15 -5.815 2.234 -9.107 1.00 25.00 C ATOM 208 CG GLN A 15 -6.744 1.042 -8.880 1.00 25.00 C ATOM 209 CD GLN A 15 -7.469 1.109 -7.553 1.00 25.00 C ATOM 210 OE1 GLN A 15 -8.625 1.472 -7.495 1.00 25.00 O ATOM 211 NE2 GLN A 15 -6.795 0.749 -6.491 1.00 25.00 N ATOM 0 H GLN A 15 -7.571 2.872 -10.739 1.00 25.00 H new ATOM 0 HA GLN A 15 -6.975 3.706 -8.075 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -5.326 2.123 -10.075 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -5.031 2.222 -8.350 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -7.476 0.998 -9.687 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -6.163 0.121 -8.926 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -5.824 0.450 -6.580 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -7.241 0.768 -5.574 1.00 25.00 H new ATOM 220 N LEU A 16 -5.248 4.937 -10.597 1.00 25.00 N ATOM 221 CA LEU A 16 -4.338 6.004 -11.010 1.00 25.00 C ATOM 222 C LEU A 16 -4.846 7.390 -10.603 1.00 25.00 C ATOM 223 O LEU A 16 -4.050 8.257 -10.278 1.00 25.00 O ATOM 224 CB LEU A 16 -4.067 5.938 -12.518 1.00 25.00 C ATOM 225 CG LEU A 16 -3.173 4.765 -12.968 1.00 25.00 C ATOM 226 CD1 LEU A 16 -3.147 4.663 -14.485 1.00 25.00 C ATOM 227 CD2 LEU A 16 -1.741 4.929 -12.459 1.00 25.00 C ATOM 0 H LEU A 16 -5.640 4.401 -11.371 1.00 25.00 H new ATOM 0 HA LEU A 16 -3.397 5.844 -10.484 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -5.021 5.870 -13.041 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -3.599 6.872 -12.829 1.00 25.00 H new ATOM 0 HG LEU A 16 -3.598 3.855 -12.544 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -2.511 3.829 -14.783 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -4.159 4.498 -14.856 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.753 5.588 -14.905 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -1.137 4.086 -12.794 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -1.320 5.855 -12.850 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -1.744 4.964 -11.370 1.00 25.00 H new ATOM 239 N GLU A 17 -6.159 7.597 -10.597 1.00 25.00 N ATOM 240 CA GLU A 17 -6.737 8.891 -10.192 1.00 25.00 C ATOM 241 C GLU A 17 -6.304 9.343 -8.786 1.00 25.00 C ATOM 242 O GLU A 17 -6.277 10.530 -8.501 1.00 25.00 O ATOM 243 CB GLU A 17 -8.269 8.846 -10.238 1.00 25.00 C ATOM 244 CG GLU A 17 -8.853 8.856 -11.645 1.00 25.00 C ATOM 245 CD GLU A 17 -10.344 8.671 -11.649 1.00 25.00 C ATOM 246 OE1 GLU A 17 -10.902 7.742 -12.170 1.00 25.00 O ATOM 247 OE2 GLU A 17 -10.982 9.610 -11.048 1.00 25.00 O ATOM 0 H GLU A 17 -6.847 6.894 -10.865 1.00 25.00 H new ATOM 0 HA GLU A 17 -6.353 9.615 -10.910 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -8.610 7.949 -9.722 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -8.663 9.700 -9.687 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -8.606 9.800 -12.131 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -8.390 8.064 -12.233 1.00 25.00 H new ATOM 255 N ASN A 18 -5.926 8.406 -7.926 1.00 25.00 N ATOM 256 CA ASN A 18 -5.458 8.740 -6.573 1.00 25.00 C ATOM 257 C ASN A 18 -4.160 9.561 -6.581 1.00 25.00 C ATOM 258 O ASN A 18 -3.873 10.277 -5.633 1.00 25.00 O ATOM 259 CB ASN A 18 -5.260 7.471 -5.746 1.00 25.00 C ATOM 260 CG ASN A 18 -6.561 6.802 -5.395 1.00 25.00 C ATOM 261 OD1 ASN A 18 -7.255 7.214 -4.488 1.00 25.00 O ATOM 262 ND2 ASN A 18 -6.893 5.762 -6.107 1.00 25.00 N ATOM 0 H ASN A 18 -5.932 7.408 -8.134 1.00 25.00 H new ATOM 0 HA ASN A 18 -6.233 9.358 -6.119 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.635 6.773 -6.302 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -4.724 7.718 -4.830 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.762 5.265 -5.910 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.284 5.445 -6.862 1.00 25.00 H new ATOM 269 N TYR A 19 -3.349 9.410 -7.622 1.00 25.00 N ATOM 270 CA TYR A 19 -2.089 10.157 -7.743 1.00 25.00 C ATOM 271 C TYR A 19 -2.315 11.611 -8.180 1.00 25.00 C ATOM 272 O TYR A 19 -1.374 12.412 -8.205 1.00 25.00 O ATOM 273 CB TYR A 19 -1.222 9.528 -8.826 1.00 25.00 C ATOM 274 CG TYR A 19 -0.585 8.204 -8.495 1.00 25.00 C ATOM 275 CD1 TYR A 19 0.684 8.157 -7.890 1.00 25.00 C ATOM 276 CD2 TYR A 19 -1.216 6.993 -8.832 1.00 25.00 C ATOM 277 CE1 TYR A 19 1.319 6.919 -7.631 1.00 25.00 C ATOM 278 CE2 TYR A 19 -0.585 5.752 -8.582 1.00 25.00 C ATOM 279 CZ TYR A 19 0.678 5.729 -7.988 1.00 25.00 C ATOM 280 OH TYR A 19 1.304 4.535 -7.752 1.00 25.00 O ATOM 0 H TYR A 19 -3.537 8.777 -8.399 1.00 25.00 H new ATOM 0 HA TYR A 19 -1.620 10.129 -6.759 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.833 9.398 -9.719 1.00 25.00 H new ATOM 0 HB3 TYR A 19 -0.430 10.233 -9.081 1.00 25.00 H new ATOM 0 HD1 TYR A 19 1.180 9.077 -7.620 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -2.195 7.011 -9.288 1.00 25.00 H new ATOM 0 HE1 TYR A 19 2.291 6.894 -7.161 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -1.077 4.828 -8.849 1.00 25.00 H new ATOM 0 HH TYR A 19 0.731 3.800 -8.054 1.00 25.00 H new ATOM 290 N CYS A 20 -3.521 11.926 -8.636 1.00 25.00 N ATOM 291 CA CYS A 20 -3.781 13.235 -9.226 1.00 25.00 C ATOM 292 C CYS A 20 -3.783 14.349 -8.185 1.00 25.00 C ATOM 293 O CYS A 20 -4.075 14.157 -7.010 1.00 25.00 O ATOM 294 CB CYS A 20 -5.120 13.249 -9.971 1.00 25.00 C ATOM 295 SG CYS A 20 -5.297 11.991 -11.286 1.00 25.00 S ATOM 0 H CYS A 20 -4.327 11.301 -8.610 1.00 25.00 H new ATOM 0 HA CYS A 20 -2.967 13.419 -9.928 1.00 25.00 H new ATOM 0 HB2 CYS A 20 -5.922 13.108 -9.246 1.00 25.00 H new ATOM 0 HB3 CYS A 20 -5.260 14.235 -10.413 1.00 25.00 H new ATOM 300 N ASN A 21 -3.474 15.548 -8.661 1.00 25.00 N ATOM 301 CA ASN A 21 -3.514 16.765 -7.861 1.00 25.00 C ATOM 302 C ASN A 21 -4.958 17.242 -7.678 1.00 25.00 C ATOM 303 O ASN A 21 -5.745 17.382 -8.594 1.00 25.00 O ATOM 304 CB ASN A 21 -2.676 17.857 -8.538 1.00 25.00 C ATOM 305 CG ASN A 21 -2.887 19.163 -7.849 1.00 25.00 C ATOM 306 OD1 ASN A 21 -2.720 19.320 -6.666 1.00 25.00 O ATOM 307 ND2 ASN A 21 -3.293 20.158 -8.623 1.00 25.00 N ATOM 308 OXT ASN A 21 -5.272 17.500 -6.442 1.00 25.00 O ATOM 0 H ASN A 21 -3.185 15.705 -9.626 1.00 25.00 H new ATOM 0 HA ASN A 21 -3.097 16.553 -6.877 1.00 25.00 H new ATOM 0 HB2 ASN A 21 -1.620 17.587 -8.509 1.00 25.00 H new ATOM 0 HB3 ASN A 21 -2.954 17.942 -9.588 1.00 25.00 H new ATOM 0 HD21 ASN A 21 -3.470 21.078 -8.220 1.00 25.00 H new ATOM 0 HD22 ASN A 21 -3.428 20.004 -9.622 1.00 25.00 H new ATOM 317 N PHE B 1 -8.781 2.597 -21.964 1.00 25.00 N ATOM 318 CA PHE B 1 -7.461 2.368 -21.312 1.00 25.00 C ATOM 319 C PHE B 1 -6.848 1.085 -21.838 1.00 25.00 C ATOM 320 O PHE B 1 -7.559 0.295 -22.434 1.00 25.00 O ATOM 321 CB PHE B 1 -7.647 2.295 -19.788 1.00 25.00 C ATOM 322 CG PHE B 1 -6.380 2.536 -19.008 1.00 25.00 C ATOM 323 CD1 PHE B 1 -5.855 3.838 -18.888 1.00 25.00 C ATOM 324 CD2 PHE B 1 -5.702 1.465 -18.390 1.00 25.00 C ATOM 325 CE1 PHE B 1 -4.658 4.072 -18.167 1.00 25.00 C ATOM 326 CE2 PHE B 1 -4.503 1.691 -17.666 1.00 25.00 C ATOM 327 CZ PHE B 1 -3.979 2.995 -17.563 1.00 25.00 C ATOM 0 H1 PHE B 1 -8.762 3.501 -22.479 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.978 1.823 -22.630 1.00 25.00 H new ATOM 0 H3 PHE B 1 -9.526 2.627 -21.239 1.00 25.00 H new ATOM 0 HA PHE B 1 -6.788 3.194 -21.543 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -8.393 3.030 -19.487 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -8.043 1.314 -19.526 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -6.371 4.667 -19.351 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -6.099 0.464 -18.469 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -4.266 5.075 -18.080 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.992 0.864 -17.194 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.060 3.168 -17.023 1.00 25.00 H new ATOM 339 N VAL B 2 -5.552 0.878 -21.643 1.00 25.00 N ATOM 340 CA VAL B 2 -4.882 -0.339 -22.109 1.00 25.00 C ATOM 341 C VAL B 2 -4.081 -0.877 -20.928 1.00 25.00 C ATOM 342 O VAL B 2 -3.476 -0.110 -20.181 1.00 25.00 O ATOM 343 CB VAL B 2 -3.979 -0.057 -23.367 1.00 25.00 C ATOM 344 CG1 VAL B 2 -2.898 1.004 -23.074 1.00 25.00 C ATOM 345 CG2 VAL B 2 -3.328 -1.350 -23.879 1.00 25.00 C ATOM 0 H VAL B 2 -4.938 1.537 -21.164 1.00 25.00 H new ATOM 0 HA VAL B 2 -5.608 -1.082 -22.441 1.00 25.00 H new ATOM 0 HB VAL B 2 -4.632 0.339 -24.145 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -2.297 1.168 -23.969 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -3.376 1.939 -22.781 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -2.256 0.656 -22.265 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -2.710 -1.127 -24.748 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -2.707 -1.781 -23.093 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.104 -2.062 -24.159 1.00 25.00 H new ATOM 355 N ASN B 3 -4.139 -2.182 -20.707 1.00 25.00 N ATOM 356 CA ASN B 3 -3.475 -2.767 -19.550 1.00 25.00 C ATOM 357 C ASN B 3 -1.992 -2.909 -19.786 1.00 25.00 C ATOM 358 O ASN B 3 -1.560 -3.529 -20.749 1.00 25.00 O ATOM 359 CB ASN B 3 -4.026 -4.153 -19.226 1.00 25.00 C ATOM 360 CG ASN B 3 -5.443 -4.109 -18.708 1.00 25.00 C ATOM 361 OD1 ASN B 3 -5.899 -3.096 -18.209 1.00 25.00 O ATOM 362 ND2 ASN B 3 -6.145 -5.199 -18.838 1.00 25.00 N ATOM 0 H ASN B 3 -4.631 -2.848 -21.303 1.00 25.00 H new ATOM 0 HA ASN B 3 -3.663 -2.090 -18.717 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -3.990 -4.773 -20.122 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -3.386 -4.629 -18.483 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -7.113 -5.224 -18.516 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -5.727 -6.027 -19.262 1.00 25.00 H new ATOM 369 N GLN B 4 -1.223 -2.383 -18.853 1.00 25.00 N ATOM 370 CA GLN B 4 0.215 -2.551 -18.835 1.00 25.00 C ATOM 371 C GLN B 4 0.605 -2.258 -17.403 1.00 25.00 C ATOM 372 O GLN B 4 -0.066 -1.486 -16.726 1.00 25.00 O ATOM 373 CB GLN B 4 0.912 -1.572 -19.796 1.00 25.00 C ATOM 374 CG GLN B 4 0.487 -0.115 -19.618 1.00 25.00 C ATOM 375 CD GLN B 4 1.247 0.830 -20.523 1.00 25.00 C ATOM 376 OE1 GLN B 4 2.430 1.090 -20.322 1.00 25.00 O ATOM 377 NE2 GLN B 4 0.575 1.360 -21.509 1.00 25.00 N ATOM 0 H GLN B 4 -1.583 -1.823 -18.080 1.00 25.00 H new ATOM 0 HA GLN B 4 0.513 -3.548 -19.161 1.00 25.00 H new ATOM 0 HB2 GLN B 4 1.990 -1.645 -19.653 1.00 25.00 H new ATOM 0 HB3 GLN B 4 0.705 -1.877 -20.822 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -0.580 -0.025 -19.820 1.00 25.00 H new ATOM 0 HG3 GLN B 4 0.641 0.180 -18.580 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -0.407 1.120 -21.644 1.00 25.00 H new ATOM 0 HE22 GLN B 4 1.032 2.014 -22.144 1.00 25.00 H new ATOM 386 N HIS B 5 1.674 -2.873 -16.939 1.00 25.00 N ATOM 387 CA HIS B 5 2.245 -2.506 -15.644 1.00 25.00 C ATOM 388 C HIS B 5 2.914 -1.141 -15.806 1.00 25.00 C ATOM 389 O HIS B 5 3.444 -0.832 -16.873 1.00 25.00 O ATOM 390 CB HIS B 5 3.265 -3.545 -15.192 1.00 25.00 C ATOM 391 CG HIS B 5 2.693 -4.919 -15.049 1.00 25.00 C ATOM 392 ND1 HIS B 5 1.552 -5.200 -14.319 1.00 25.00 N ATOM 393 CD2 HIS B 5 3.083 -6.118 -15.539 1.00 25.00 C ATOM 394 CE1 HIS B 5 1.293 -6.502 -14.410 1.00 25.00 C ATOM 395 NE2 HIS B 5 2.209 -7.067 -15.130 1.00 25.00 N ATOM 0 H HIS B 5 2.166 -3.622 -17.427 1.00 25.00 H new ATOM 0 HA HIS B 5 1.464 -2.463 -14.885 1.00 25.00 H new ATOM 0 HB2 HIS B 5 4.085 -3.574 -15.910 1.00 25.00 H new ATOM 0 HB3 HIS B 5 3.689 -3.235 -14.237 1.00 25.00 H new ATOM 0 HD2 HIS B 5 3.952 -6.290 -16.157 1.00 25.00 H new ATOM 0 HE1 HIS B 5 0.453 -7.007 -13.956 1.00 25.00 H new ATOM 0 HE2 HIS B 5 2.263 -8.061 -15.352 1.00 25.00 H new ATOM 404 N LEU B 6 2.875 -0.328 -14.763 1.00 25.00 N ATOM 405 CA LEU B 6 3.418 1.029 -14.798 1.00 25.00 C ATOM 406 C LEU B 6 4.477 1.232 -13.721 1.00 25.00 C ATOM 407 O LEU B 6 4.164 1.265 -12.534 1.00 25.00 O ATOM 408 CB LEU B 6 2.302 2.050 -14.537 1.00 25.00 C ATOM 409 CG LEU B 6 1.267 2.462 -15.601 1.00 25.00 C ATOM 410 CD1 LEU B 6 1.769 2.313 -17.030 1.00 25.00 C ATOM 411 CD2 LEU B 6 -0.026 1.694 -15.414 1.00 25.00 C ATOM 0 H LEU B 6 2.466 -0.586 -13.865 1.00 25.00 H new ATOM 0 HA LEU B 6 3.860 1.171 -15.784 1.00 25.00 H new ATOM 0 HB2 LEU B 6 1.735 1.675 -13.685 1.00 25.00 H new ATOM 0 HB3 LEU B 6 2.794 2.968 -14.214 1.00 25.00 H new ATOM 0 HG LEU B 6 1.086 3.526 -15.449 1.00 25.00 H new ATOM 0 HD11 LEU B 6 0.987 2.621 -17.724 1.00 25.00 H new ATOM 0 HD12 LEU B 6 2.649 2.939 -17.174 1.00 25.00 H new ATOM 0 HD13 LEU B 6 2.030 1.271 -17.217 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -0.744 1.999 -16.175 1.00 25.00 H new ATOM 0 HD22 LEU B 6 0.169 0.626 -15.507 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -0.434 1.904 -14.425 1.00 25.00 H new ATOM 423 N CYS B 7 5.717 1.437 -14.143 1.00 25.00 N ATOM 424 CA CYS B 7 6.812 1.744 -13.220 1.00 25.00 C ATOM 425 C CYS B 7 7.600 2.931 -13.747 1.00 25.00 C ATOM 426 O CYS B 7 7.673 3.135 -14.958 1.00 25.00 O ATOM 427 CB CYS B 7 7.770 0.555 -13.091 1.00 25.00 C ATOM 428 SG CYS B 7 7.046 -0.926 -12.323 1.00 25.00 S ATOM 0 H CYS B 7 5.995 1.397 -15.123 1.00 25.00 H new ATOM 0 HA CYS B 7 6.379 1.967 -12.245 1.00 25.00 H new ATOM 0 HB2 CYS B 7 8.135 0.291 -14.084 1.00 25.00 H new ATOM 0 HB3 CYS B 7 8.635 0.865 -12.505 1.00 25.00 H new ATOM 433 N GLY B 8 8.223 3.682 -12.847 1.00 25.00 N ATOM 434 CA GLY B 8 9.085 4.784 -13.253 1.00 25.00 C ATOM 435 C GLY B 8 8.397 5.761 -14.186 1.00 25.00 C ATOM 436 O GLY B 8 7.268 6.177 -13.948 1.00 25.00 O ATOM 0 H GLY B 8 8.148 3.549 -11.838 1.00 25.00 H new ATOM 0 HA2 GLY B 8 9.427 5.317 -12.366 1.00 25.00 H new ATOM 0 HA3 GLY B 8 9.971 4.383 -13.745 1.00 25.00 H new ATOM 440 N SER B 9 9.067 6.089 -15.280 1.00 25.00 N ATOM 441 CA SER B 9 8.523 7.017 -16.273 1.00 25.00 C ATOM 442 C SER B 9 7.198 6.534 -16.869 1.00 25.00 C ATOM 443 O SER B 9 6.333 7.342 -17.157 1.00 25.00 O ATOM 444 CB SER B 9 9.538 7.239 -17.398 1.00 25.00 C ATOM 445 OG SER B 9 9.059 8.189 -18.331 1.00 25.00 O ATOM 0 H SER B 9 9.993 5.727 -15.508 1.00 25.00 H new ATOM 0 HA SER B 9 8.326 7.955 -15.754 1.00 25.00 H new ATOM 0 HB2 SER B 9 10.484 7.581 -16.978 1.00 25.00 H new ATOM 0 HB3 SER B 9 9.738 6.295 -17.905 1.00 25.00 H new ATOM 0 HG SER B 9 9.724 8.316 -19.039 1.00 25.00 H new ATOM 451 N HIS B 10 6.997 5.229 -17.007 1.00 25.00 N ATOM 452 CA HIS B 10 5.729 4.729 -17.563 1.00 25.00 C ATOM 453 C HIS B 10 4.550 5.106 -16.674 1.00 25.00 C ATOM 454 O HIS B 10 3.466 5.381 -17.168 1.00 25.00 O ATOM 455 CB HIS B 10 5.764 3.212 -17.764 1.00 25.00 C ATOM 456 CG HIS B 10 6.016 2.810 -19.184 1.00 25.00 C ATOM 457 ND1 HIS B 10 5.065 2.179 -19.995 1.00 25.00 N ATOM 458 CD2 HIS B 10 7.108 2.949 -19.979 1.00 25.00 C ATOM 459 CE1 HIS B 10 5.596 1.977 -21.195 1.00 25.00 C ATOM 460 NE2 HIS B 10 6.820 2.432 -21.204 1.00 25.00 N ATOM 0 H HIS B 10 7.671 4.508 -16.751 1.00 25.00 H new ATOM 0 HA HIS B 10 5.599 5.203 -18.536 1.00 25.00 H new ATOM 0 HB2 HIS B 10 6.541 2.786 -17.129 1.00 25.00 H new ATOM 0 HB3 HIS B 10 4.816 2.787 -17.436 1.00 25.00 H new ATOM 0 HD1 HIS B 10 4.121 1.918 -19.711 1.00 25.00 H new ATOM 0 HD2 HIS B 10 8.047 3.395 -19.688 1.00 25.00 H new ATOM 0 HE1 HIS B 10 5.095 1.511 -22.031 1.00 25.00 H new ATOM 469 N LEU B 11 4.768 5.143 -15.369 1.00 25.00 N ATOM 470 CA LEU B 11 3.714 5.535 -14.437 1.00 25.00 C ATOM 471 C LEU B 11 3.392 7.010 -14.631 1.00 25.00 C ATOM 472 O LEU B 11 2.238 7.393 -14.709 1.00 25.00 O ATOM 473 CB LEU B 11 4.156 5.240 -12.995 1.00 25.00 C ATOM 474 CG LEU B 11 3.155 5.473 -11.850 1.00 25.00 C ATOM 475 CD1 LEU B 11 1.830 4.755 -12.050 1.00 25.00 C ATOM 476 CD2 LEU B 11 3.793 4.970 -10.558 1.00 25.00 C ATOM 0 H LEU B 11 5.658 4.909 -14.930 1.00 25.00 H new ATOM 0 HA LEU B 11 2.810 4.958 -14.633 1.00 25.00 H new ATOM 0 HB2 LEU B 11 4.469 4.197 -12.953 1.00 25.00 H new ATOM 0 HB3 LEU B 11 5.039 5.846 -12.790 1.00 25.00 H new ATOM 0 HG LEU B 11 2.934 6.540 -11.817 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.172 4.963 -11.206 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.362 5.105 -12.970 1.00 25.00 H new ATOM 0 HD13 LEU B 11 2.005 3.681 -12.118 1.00 25.00 H new ATOM 0 HD21 LEU B 11 3.103 5.123 -9.728 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.017 3.907 -10.652 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.715 5.520 -10.370 1.00 25.00 H new ATOM 488 N VAL B 12 4.427 7.818 -14.781 1.00 25.00 N ATOM 489 CA VAL B 12 4.268 9.256 -15.013 1.00 25.00 C ATOM 490 C VAL B 12 3.545 9.512 -16.345 1.00 25.00 C ATOM 491 O VAL B 12 2.644 10.341 -16.427 1.00 25.00 O ATOM 492 CB VAL B 12 5.669 9.945 -15.022 1.00 25.00 C ATOM 493 CG1 VAL B 12 5.559 11.434 -15.285 1.00 25.00 C ATOM 494 CG2 VAL B 12 6.386 9.702 -13.681 1.00 25.00 C ATOM 0 H VAL B 12 5.397 7.506 -14.747 1.00 25.00 H new ATOM 0 HA VAL B 12 3.665 9.677 -14.209 1.00 25.00 H new ATOM 0 HB VAL B 12 6.250 9.504 -15.832 1.00 25.00 H new ATOM 0 HG11 VAL B 12 6.554 11.878 -15.284 1.00 25.00 H new ATOM 0 HG12 VAL B 12 5.090 11.598 -16.255 1.00 25.00 H new ATOM 0 HG13 VAL B 12 4.954 11.897 -14.506 1.00 25.00 H new ATOM 0 HG21 VAL B 12 7.362 10.187 -13.697 1.00 25.00 H new ATOM 0 HG22 VAL B 12 5.789 10.116 -12.869 1.00 25.00 H new ATOM 0 HG23 VAL B 12 6.515 8.631 -13.526 1.00 25.00 H new ATOM 504 N GLU B 13 3.920 8.772 -17.377 1.00 25.00 N ATOM 505 CA GLU B 13 3.319 8.924 -18.703 1.00 25.00 C ATOM 506 C GLU B 13 1.836 8.571 -18.670 1.00 25.00 C ATOM 507 O GLU B 13 1.024 9.196 -19.347 1.00 25.00 O ATOM 508 CB GLU B 13 4.034 8.014 -19.709 1.00 25.00 C ATOM 509 CG GLU B 13 5.440 8.487 -20.088 1.00 25.00 C ATOM 510 CD GLU B 13 6.192 7.466 -20.897 1.00 25.00 C ATOM 511 OE1 GLU B 13 6.331 6.313 -20.564 1.00 25.00 O ATOM 512 OE2 GLU B 13 6.676 7.939 -22.002 1.00 25.00 O ATOM 0 H GLU B 13 4.643 8.054 -17.326 1.00 25.00 H new ATOM 0 HA GLU B 13 3.426 9.965 -19.007 1.00 25.00 H new ATOM 0 HB2 GLU B 13 4.100 7.009 -19.291 1.00 25.00 H new ATOM 0 HB3 GLU B 13 3.429 7.944 -20.613 1.00 25.00 H new ATOM 0 HG2 GLU B 13 5.367 9.414 -20.656 1.00 25.00 H new ATOM 0 HG3 GLU B 13 6.001 8.712 -19.181 1.00 25.00 H new ATOM 520 N ALA B 14 1.482 7.575 -17.873 1.00 25.00 N ATOM 521 CA ALA B 14 0.093 7.153 -17.764 1.00 25.00 C ATOM 522 C ALA B 14 -0.712 8.212 -17.016 1.00 25.00 C ATOM 523 O ALA B 14 -1.861 8.492 -17.349 1.00 25.00 O ATOM 524 CB ALA B 14 0.020 5.816 -17.037 1.00 25.00 C ATOM 0 H ALA B 14 2.134 7.045 -17.294 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.330 7.034 -18.761 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.021 5.502 -16.956 1.00 25.00 H new ATOM 0 HB2 ALA B 14 0.583 5.067 -17.595 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.446 5.921 -16.039 1.00 25.00 H new ATOM 530 N LEU B 15 -0.102 8.788 -15.994 1.00 25.00 N ATOM 531 CA LEU B 15 -0.771 9.777 -15.162 1.00 25.00 C ATOM 532 C LEU B 15 -1.086 11.066 -15.899 1.00 25.00 C ATOM 533 O LEU B 15 -2.101 11.690 -15.616 1.00 25.00 O ATOM 534 CB LEU B 15 0.077 10.078 -13.926 1.00 25.00 C ATOM 535 CG LEU B 15 0.053 8.980 -12.852 1.00 25.00 C ATOM 536 CD1 LEU B 15 1.081 9.264 -11.761 1.00 25.00 C ATOM 537 CD2 LEU B 15 -1.328 8.879 -12.261 1.00 25.00 C ATOM 0 H LEU B 15 0.859 8.587 -15.719 1.00 25.00 H new ATOM 0 HA LEU B 15 -1.726 9.343 -14.867 1.00 25.00 H new ATOM 0 HB2 LEU B 15 1.108 10.239 -14.239 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.270 11.011 -13.481 1.00 25.00 H new ATOM 0 HG LEU B 15 0.313 8.029 -13.318 1.00 25.00 H new ATOM 0 HD11 LEU B 15 1.045 8.473 -11.012 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.078 9.302 -12.201 1.00 25.00 H new ATOM 0 HD13 LEU B 15 0.856 10.221 -11.289 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.342 8.099 -11.499 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -1.601 9.833 -11.809 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.043 8.632 -13.046 1.00 25.00 H new ATOM 549 N TYR B 16 -0.286 11.429 -16.895 1.00 25.00 N ATOM 550 CA TYR B 16 -0.601 12.603 -17.713 1.00 25.00 C ATOM 551 C TYR B 16 -1.963 12.433 -18.370 1.00 25.00 C ATOM 552 O TYR B 16 -2.743 13.373 -18.446 1.00 25.00 O ATOM 553 CB TYR B 16 0.449 12.823 -18.805 1.00 25.00 C ATOM 554 CG TYR B 16 1.669 13.588 -18.343 1.00 25.00 C ATOM 555 CD1 TYR B 16 1.580 14.961 -18.027 1.00 25.00 C ATOM 556 CD2 TYR B 16 2.925 12.960 -18.238 1.00 25.00 C ATOM 557 CE1 TYR B 16 2.724 15.688 -17.600 1.00 25.00 C ATOM 558 CE2 TYR B 16 4.073 13.687 -17.824 1.00 25.00 C ATOM 559 CZ TYR B 16 3.956 15.042 -17.503 1.00 25.00 C ATOM 560 OH TYR B 16 5.059 15.745 -17.091 1.00 25.00 O ATOM 0 H TYR B 16 0.571 10.941 -17.156 1.00 25.00 H new ATOM 0 HA TYR B 16 -0.608 13.470 -17.052 1.00 25.00 H new ATOM 0 HB2 TYR B 16 0.766 11.854 -19.190 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -0.011 13.361 -19.634 1.00 25.00 H new ATOM 0 HD1 TYR B 16 0.629 15.466 -18.111 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.017 11.910 -18.476 1.00 25.00 H new ATOM 0 HE1 TYR B 16 2.640 16.736 -17.352 1.00 25.00 H new ATOM 0 HE2 TYR B 16 5.032 13.195 -17.758 1.00 25.00 H new ATOM 0 HH TYR B 16 5.838 15.151 -17.075 1.00 25.00 H new ATOM 570 N LEU B 17 -2.258 11.230 -18.834 1.00 25.00 N ATOM 571 CA LEU B 17 -3.544 10.968 -19.472 1.00 25.00 C ATOM 572 C LEU B 17 -4.704 10.948 -18.483 1.00 25.00 C ATOM 573 O LEU B 17 -5.772 11.482 -18.758 1.00 25.00 O ATOM 574 CB LEU B 17 -3.517 9.620 -20.181 1.00 25.00 C ATOM 575 CG LEU B 17 -2.471 9.428 -21.290 1.00 25.00 C ATOM 576 CD1 LEU B 17 -2.464 7.963 -21.727 1.00 25.00 C ATOM 577 CD2 LEU B 17 -2.750 10.330 -22.495 1.00 25.00 C ATOM 0 H LEU B 17 -1.634 10.425 -18.784 1.00 25.00 H new ATOM 0 HA LEU B 17 -3.701 11.784 -20.177 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -3.358 8.847 -19.429 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -4.503 9.446 -20.613 1.00 25.00 H new ATOM 0 HG LEU B 17 -1.495 9.705 -20.891 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.723 7.822 -22.514 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -2.214 7.330 -20.875 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -3.450 7.691 -22.104 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -1.989 10.165 -23.257 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -3.732 10.095 -22.906 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -2.729 11.374 -22.181 1.00 25.00 H new ATOM 589 N VAL B 18 -4.513 10.266 -17.364 1.00 25.00 N ATOM 590 CA VAL B 18 -5.601 10.051 -16.405 1.00 25.00 C ATOM 591 C VAL B 18 -5.933 11.332 -15.655 1.00 25.00 C ATOM 592 O VAL B 18 -7.104 11.679 -15.471 1.00 25.00 O ATOM 593 CB VAL B 18 -5.228 8.927 -15.389 1.00 25.00 C ATOM 594 CG1 VAL B 18 -6.335 8.733 -14.348 1.00 25.00 C ATOM 595 CG2 VAL B 18 -4.993 7.605 -16.135 1.00 25.00 C ATOM 0 H VAL B 18 -3.621 9.851 -17.093 1.00 25.00 H new ATOM 0 HA VAL B 18 -6.480 9.742 -16.970 1.00 25.00 H new ATOM 0 HB VAL B 18 -4.316 9.228 -14.873 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -6.047 7.944 -13.654 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -6.485 9.663 -13.799 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -7.262 8.455 -14.850 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -4.733 6.825 -15.420 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -5.901 7.321 -16.667 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -4.178 7.730 -16.848 1.00 25.00 H new ATOM 605 N CYS B 19 -4.910 12.050 -15.227 1.00 25.00 N ATOM 606 CA CYS B 19 -5.118 13.272 -14.471 1.00 25.00 C ATOM 607 C CYS B 19 -5.334 14.462 -15.394 1.00 25.00 C ATOM 608 O CYS B 19 -5.846 15.491 -14.961 1.00 25.00 O ATOM 609 CB CYS B 19 -3.933 13.522 -13.549 1.00 25.00 C ATOM 610 SG CYS B 19 -3.618 12.124 -12.423 1.00 25.00 S ATOM 0 H CYS B 19 -3.932 11.810 -15.389 1.00 25.00 H new ATOM 0 HA CYS B 19 -6.018 13.151 -13.869 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -3.043 13.709 -14.149 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -4.116 14.422 -12.963 1.00 25.00 H new ATOM 615 N GLY B 20 -4.987 14.317 -16.666 1.00 25.00 N ATOM 616 CA GLY B 20 -5.204 15.388 -17.624 1.00 25.00 C ATOM 617 C GLY B 20 -4.708 16.749 -17.160 1.00 25.00 C ATOM 618 O GLY B 20 -3.611 16.899 -16.626 1.00 25.00 O ATOM 0 H GLY B 20 -4.558 13.477 -17.054 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -4.705 15.131 -18.558 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -6.270 15.457 -17.840 1.00 25.00 H new ATOM 622 N GLU B 21 -5.556 17.749 -17.353 1.00 25.00 N ATOM 623 CA GLU B 21 -5.237 19.140 -17.025 1.00 25.00 C ATOM 624 C GLU B 21 -5.139 19.427 -15.522 1.00 25.00 C ATOM 625 O GLU B 21 -4.639 20.473 -15.133 1.00 25.00 O ATOM 626 CB GLU B 21 -6.313 20.066 -17.617 1.00 25.00 C ATOM 627 CG GLU B 21 -6.476 19.983 -19.149 1.00 25.00 C ATOM 628 CD GLU B 21 -7.368 18.846 -19.586 1.00 25.00 C ATOM 629 OE1 GLU B 21 -7.956 18.106 -18.828 1.00 25.00 O ATOM 630 OE2 GLU B 21 -7.436 18.716 -20.862 1.00 25.00 O ATOM 0 H GLU B 21 -6.490 17.623 -17.743 1.00 25.00 H new ATOM 0 HA GLU B 21 -4.252 19.325 -17.454 1.00 25.00 H new ATOM 0 HB2 GLU B 21 -7.270 19.829 -17.152 1.00 25.00 H new ATOM 0 HB3 GLU B 21 -6.073 21.095 -17.348 1.00 25.00 H new ATOM 0 HG2 GLU B 21 -6.888 20.923 -19.517 1.00 25.00 H new ATOM 0 HG3 GLU B 21 -5.494 19.864 -19.608 1.00 25.00 H new ATOM 638 N ARG B 22 -5.635 18.525 -14.683 1.00 25.00 N ATOM 639 CA ARG B 22 -5.619 18.744 -13.230 1.00 25.00 C ATOM 640 C ARG B 22 -4.201 18.580 -12.690 1.00 25.00 C ATOM 641 O ARG B 22 -3.857 19.124 -11.641 1.00 25.00 O ATOM 642 CB ARG B 22 -6.554 17.755 -12.512 1.00 25.00 C ATOM 643 CG ARG B 22 -8.063 18.063 -12.663 1.00 25.00 C ATOM 644 CD ARG B 22 -8.675 17.669 -14.023 1.00 25.00 C ATOM 645 NE ARG B 22 -8.603 16.220 -14.280 1.00 25.00 N ATOM 646 CZ ARG B 22 -8.934 15.624 -15.422 1.00 25.00 C ATOM 647 NH1 ARG B 22 -9.378 16.293 -16.459 1.00 25.00 N ATOM 648 NH2 ARG B 22 -8.805 14.330 -15.531 1.00 25.00 N ATOM 0 H ARG B 22 -6.051 17.640 -14.974 1.00 25.00 H new ATOM 0 HA ARG B 22 -5.969 19.759 -13.040 1.00 25.00 H new ATOM 0 HB2 ARG B 22 -6.362 16.752 -12.894 1.00 25.00 H new ATOM 0 HB3 ARG B 22 -6.304 17.745 -11.451 1.00 25.00 H new ATOM 0 HG2 ARG B 22 -8.605 17.543 -11.873 1.00 25.00 H new ATOM 0 HG3 ARG B 22 -8.218 19.131 -12.507 1.00 25.00 H new ATOM 0 HD2 ARG B 22 -9.717 17.988 -14.054 1.00 25.00 H new ATOM 0 HD3 ARG B 22 -8.155 18.201 -14.819 1.00 25.00 H new ATOM 0 HE ARG B 22 -8.272 15.625 -13.520 1.00 25.00 H new ATOM 0 HH11 ARG B 22 -9.480 17.307 -16.407 1.00 25.00 H new ATOM 0 HH12 ARG B 22 -9.622 15.800 -17.318 1.00 25.00 H new ATOM 0 HH21 ARG B 22 -8.453 13.785 -14.744 1.00 25.00 H new ATOM 0 HH22 ARG B 22 -9.056 13.864 -16.403 1.00 25.00 H new ATOM 662 N GLY B 23 -3.381 17.845 -13.426 1.00 25.00 N ATOM 663 CA GLY B 23 -2.010 17.608 -13.014 1.00 25.00 C ATOM 664 C GLY B 23 -1.923 16.516 -11.969 1.00 25.00 C ATOM 665 O GLY B 23 -2.936 15.988 -11.510 1.00 25.00 O ATOM 0 H GLY B 23 -3.642 17.405 -14.308 1.00 25.00 H new ATOM 0 HA2 GLY B 23 -1.412 17.331 -13.882 1.00 25.00 H new ATOM 0 HA3 GLY B 23 -1.585 18.529 -12.615 1.00 25.00 H new ATOM 669 N PHE B 24 -0.704 16.154 -11.605 1.00 25.00 N ATOM 670 CA PHE B 24 -0.457 15.086 -10.645 1.00 25.00 C ATOM 671 C PHE B 24 0.946 15.262 -10.120 1.00 25.00 C ATOM 672 O PHE B 24 1.683 16.127 -10.593 1.00 25.00 O ATOM 673 CB PHE B 24 -0.589 13.718 -11.313 1.00 25.00 C ATOM 674 CG PHE B 24 0.424 13.466 -12.377 1.00 25.00 C ATOM 675 CD1 PHE B 24 0.200 13.904 -13.689 1.00 25.00 C ATOM 676 CD2 PHE B 24 1.604 12.765 -12.083 1.00 25.00 C ATOM 677 CE1 PHE B 24 1.144 13.659 -14.700 1.00 25.00 C ATOM 678 CE2 PHE B 24 2.555 12.503 -13.086 1.00 25.00 C ATOM 679 CZ PHE B 24 2.324 12.960 -14.403 1.00 25.00 C ATOM 0 H PHE B 24 0.144 16.591 -11.966 1.00 25.00 H new ATOM 0 HA PHE B 24 -1.186 15.135 -9.836 1.00 25.00 H new ATOM 0 HB2 PHE B 24 -0.503 12.943 -10.552 1.00 25.00 H new ATOM 0 HB3 PHE B 24 -1.586 13.630 -11.746 1.00 25.00 H new ATOM 0 HD1 PHE B 24 -0.709 14.436 -13.926 1.00 25.00 H new ATOM 0 HD2 PHE B 24 1.784 12.423 -11.075 1.00 25.00 H new ATOM 0 HE1 PHE B 24 0.962 14.008 -15.705 1.00 25.00 H new ATOM 0 HE2 PHE B 24 3.456 11.956 -12.851 1.00 25.00 H new ATOM 0 HZ PHE B 24 3.053 12.772 -15.178 1.00 25.00 H new ATOM 689 N PHE B 25 1.324 14.425 -9.172 1.00 25.00 N ATOM 690 CA PHE B 25 2.658 14.449 -8.600 1.00 25.00 C ATOM 691 C PHE B 25 3.103 13.002 -8.480 1.00 25.00 C ATOM 692 O PHE B 25 2.284 12.086 -8.542 1.00 25.00 O ATOM 693 CB PHE B 25 2.628 15.126 -7.226 1.00 25.00 C ATOM 694 CG PHE B 25 1.741 14.423 -6.233 1.00 25.00 C ATOM 695 CD1 PHE B 25 0.346 14.636 -6.243 1.00 25.00 C ATOM 696 CD2 PHE B 25 2.289 13.531 -5.293 1.00 25.00 C ATOM 697 CE1 PHE B 25 -0.497 13.955 -5.340 1.00 25.00 C ATOM 698 CE2 PHE B 25 1.457 12.846 -4.375 1.00 25.00 C ATOM 699 CZ PHE B 25 0.062 13.054 -4.402 1.00 25.00 C ATOM 0 H PHE B 25 0.715 13.709 -8.776 1.00 25.00 H new ATOM 0 HA PHE B 25 3.350 15.015 -9.224 1.00 25.00 H new ATOM 0 HB2 PHE B 25 3.642 15.170 -6.829 1.00 25.00 H new ATOM 0 HB3 PHE B 25 2.286 16.154 -7.343 1.00 25.00 H new ATOM 0 HD1 PHE B 25 -0.082 15.330 -6.952 1.00 25.00 H new ATOM 0 HD2 PHE B 25 3.356 13.367 -5.272 1.00 25.00 H new ATOM 0 HE1 PHE B 25 -1.564 14.120 -5.364 1.00 25.00 H new ATOM 0 HE2 PHE B 25 1.889 12.166 -3.656 1.00 25.00 H new ATOM 0 HZ PHE B 25 -0.578 12.527 -3.709 1.00 25.00 H new ATOM 709 N TYR B 26 4.396 12.787 -8.309 1.00 25.00 N ATOM 710 CA TYR B 26 4.926 11.446 -8.134 1.00 25.00 C ATOM 711 C TYR B 26 6.121 11.533 -7.207 1.00 25.00 C ATOM 712 O TYR B 26 6.871 12.497 -7.251 1.00 25.00 O ATOM 713 CB TYR B 26 5.341 10.845 -9.482 1.00 25.00 C ATOM 714 CG TYR B 26 5.983 9.482 -9.335 1.00 25.00 C ATOM 715 CD1 TYR B 26 5.250 8.389 -8.827 1.00 25.00 C ATOM 716 CD2 TYR B 26 7.336 9.281 -9.680 1.00 25.00 C ATOM 717 CE1 TYR B 26 5.861 7.121 -8.651 1.00 25.00 C ATOM 718 CE2 TYR B 26 7.945 8.006 -9.522 1.00 25.00 C ATOM 719 CZ TYR B 26 7.200 6.941 -9.005 1.00 25.00 C ATOM 720 OH TYR B 26 7.785 5.711 -8.841 1.00 25.00 O ATOM 0 H TYR B 26 5.099 13.525 -8.288 1.00 25.00 H new ATOM 0 HA TYR B 26 4.161 10.798 -7.707 1.00 25.00 H new ATOM 0 HB2 TYR B 26 4.465 10.763 -10.125 1.00 25.00 H new ATOM 0 HB3 TYR B 26 6.038 11.520 -9.978 1.00 25.00 H new ATOM 0 HD1 TYR B 26 4.210 8.519 -8.569 1.00 25.00 H new ATOM 0 HD2 TYR B 26 7.916 10.105 -10.069 1.00 25.00 H new ATOM 0 HE1 TYR B 26 5.293 6.297 -8.245 1.00 25.00 H new ATOM 0 HE2 TYR B 26 8.978 7.860 -9.800 1.00 25.00 H new ATOM 0 HH TYR B 26 8.719 5.751 -9.135 1.00 25.00 H new