USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 346 hydrogens (6 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 NoAdj-H: B -2 PCA H1 : B -2 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: B -2 PCA H3 : B -2 PCA N : cyclic :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 166:sc= -0.0305 (180deg=-0.304) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 180:sc= -0.462 USER MOD Single : B 1 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 HIS :FLIP no HD1:sc= -2.97! C(o=-5.6!,f=-3!) USER MOD Single : B 5 THR OG1 : rot 180:sc= 0 USER MOD Single : B 6 TYR OH : rot 180:sc= 0 USER MOD Single : B -1 GLN : amide:sc= -0.0179 X(o=-0.018,f=0) USER MOD Single : B -2 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 10 HIS : no HD1:sc= -0.0218 X(o=-0.022,f=-0.13) USER MOD Single : B 14 THR OG1 : rot 88:sc= 0.77 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.258 5.123 -12.415 1.00 3.20 N ATOM 2 CA GLY A 1 0.020 4.475 -11.898 1.00 1.59 C ATOM 3 C GLY A 1 0.381 3.210 -11.116 1.00 1.20 C ATOM 4 O GLY A 1 -0.380 2.265 -11.073 1.00 1.05 O ATOM 0 H1 GLY A 1 1.005 5.833 -13.132 1.00 3.20 H new ATOM 0 H2 GLY A 1 1.760 5.587 -11.631 1.00 3.20 H new ATOM 0 H3 GLY A 1 1.874 4.403 -12.843 1.00 3.20 H new ATOM 0 HA2 GLY A 1 -0.522 5.168 -11.255 1.00 1.59 H new ATOM 0 HA3 GLY A 1 -0.643 4.224 -12.726 1.00 1.59 H new ATOM 10 N ILE A 2 1.540 3.220 -10.518 1.00 1.13 N ATOM 11 CA ILE A 2 1.975 2.042 -9.738 1.00 0.82 C ATOM 12 C ILE A 2 1.426 2.146 -8.303 1.00 0.75 C ATOM 13 O ILE A 2 1.698 1.314 -7.458 1.00 0.78 O ATOM 14 CB ILE A 2 3.522 2.041 -9.792 1.00 1.01 C ATOM 15 CG1 ILE A 2 4.169 1.448 -8.543 1.00 0.99 C ATOM 16 CG2 ILE A 2 3.994 3.495 -9.932 1.00 1.35 C ATOM 17 CD1 ILE A 2 3.770 -0.024 -8.378 1.00 2.30 C ATOM 0 H ILE A 2 2.201 3.997 -10.539 1.00 1.13 H new ATOM 0 HA ILE A 2 1.596 1.102 -10.140 1.00 0.82 H new ATOM 0 HB ILE A 2 3.819 1.420 -10.637 1.00 1.01 H new ATOM 0 HG12 ILE A 2 5.254 1.531 -8.614 1.00 0.99 H new ATOM 0 HG13 ILE A 2 3.863 2.015 -7.664 1.00 0.99 H new ATOM 0 HG21 ILE A 2 5.083 3.522 -9.972 1.00 1.35 H new ATOM 0 HG22 ILE A 2 3.586 3.923 -10.848 1.00 1.35 H new ATOM 0 HG23 ILE A 2 3.648 4.074 -9.076 1.00 1.35 H new ATOM 0 HD11 ILE A 2 4.240 -0.430 -7.483 1.00 2.30 H new ATOM 0 HD12 ILE A 2 2.687 -0.099 -8.285 1.00 2.30 H new ATOM 0 HD13 ILE A 2 4.099 -0.590 -9.249 1.00 2.30 H new ATOM 29 N VAL A 3 0.626 3.164 -8.078 1.00 0.67 N ATOM 30 CA VAL A 3 0.025 3.374 -6.726 1.00 0.63 C ATOM 31 C VAL A 3 -1.168 2.451 -6.509 1.00 0.62 C ATOM 32 O VAL A 3 -1.344 1.909 -5.435 1.00 0.54 O ATOM 33 CB VAL A 3 -0.449 4.834 -6.632 1.00 0.66 C ATOM 34 CG1 VAL A 3 -1.010 5.267 -7.984 1.00 0.65 C ATOM 35 CG2 VAL A 3 -1.549 4.953 -5.571 1.00 0.67 C ATOM 0 H VAL A 3 0.365 3.859 -8.777 1.00 0.67 H new ATOM 0 HA VAL A 3 0.773 3.153 -5.965 1.00 0.63 H new ATOM 0 HB VAL A 3 0.392 5.470 -6.356 1.00 0.66 H new ATOM 0 HG11 VAL A 3 -1.348 6.302 -7.923 1.00 0.65 H new ATOM 0 HG12 VAL A 3 -0.233 5.183 -8.744 1.00 0.65 H new ATOM 0 HG13 VAL A 3 -1.850 4.626 -8.251 1.00 0.65 H new ATOM 0 HG21 VAL A 3 -1.882 5.989 -5.507 1.00 0.67 H new ATOM 0 HG22 VAL A 3 -2.390 4.317 -5.846 1.00 0.67 H new ATOM 0 HG23 VAL A 3 -1.157 4.638 -4.604 1.00 0.67 H new ATOM 45 N ASP A 4 -1.974 2.294 -7.523 1.00 0.76 N ATOM 46 CA ASP A 4 -3.147 1.406 -7.369 1.00 0.85 C ATOM 47 C ASP A 4 -2.705 -0.028 -7.513 1.00 0.91 C ATOM 48 O ASP A 4 -3.508 -0.925 -7.664 1.00 1.04 O ATOM 49 CB ASP A 4 -4.182 1.754 -8.448 1.00 0.92 C ATOM 50 CG ASP A 4 -3.465 2.357 -9.658 1.00 0.87 C ATOM 51 OD1 ASP A 4 -2.542 1.704 -10.122 1.00 1.32 O ATOM 52 OD2 ASP A 4 -3.881 3.432 -10.053 1.00 0.56 O ATOM 0 H ASP A 4 -1.869 2.737 -8.436 1.00 0.76 H new ATOM 0 HA ASP A 4 -3.596 1.541 -6.385 1.00 0.85 H new ATOM 0 HB2 ASP A 4 -4.731 0.860 -8.744 1.00 0.92 H new ATOM 0 HB3 ASP A 4 -4.912 2.461 -8.054 1.00 0.92 H new ATOM 57 N GLU A 5 -1.420 -0.199 -7.498 1.00 0.83 N ATOM 58 CA GLU A 5 -0.867 -1.560 -7.621 1.00 0.89 C ATOM 59 C GLU A 5 -0.226 -1.908 -6.286 1.00 0.82 C ATOM 60 O GLU A 5 -0.228 -3.048 -5.865 1.00 0.98 O ATOM 61 CB GLU A 5 0.193 -1.577 -8.734 1.00 0.88 C ATOM 62 CG GLU A 5 -0.419 -2.123 -10.031 1.00 1.58 C ATOM 63 CD GLU A 5 -1.460 -1.134 -10.555 1.00 2.36 C ATOM 64 OE1 GLU A 5 -1.042 -0.042 -10.908 1.00 4.44 O ATOM 65 OE2 GLU A 5 -2.616 -1.524 -10.575 1.00 2.00 O ATOM 0 H GLU A 5 -0.731 0.547 -7.406 1.00 0.83 H new ATOM 0 HA GLU A 5 -1.644 -2.282 -7.871 1.00 0.89 H new ATOM 0 HB2 GLU A 5 0.576 -0.570 -8.898 1.00 0.88 H new ATOM 0 HB3 GLU A 5 1.039 -2.195 -8.433 1.00 0.88 H new ATOM 0 HG2 GLU A 5 0.360 -2.278 -10.777 1.00 1.58 H new ATOM 0 HG3 GLU A 5 -0.882 -3.093 -9.848 1.00 1.58 H new ATOM 72 N CYS A 6 0.329 -0.901 -5.657 1.00 0.61 N ATOM 73 CA CYS A 6 0.980 -1.121 -4.338 1.00 0.53 C ATOM 74 C CYS A 6 -0.043 -0.843 -3.238 1.00 0.75 C ATOM 75 O CYS A 6 -0.293 -1.674 -2.388 1.00 1.14 O ATOM 76 CB CYS A 6 2.152 -0.135 -4.156 1.00 0.17 C ATOM 77 SG CYS A 6 3.812 -0.672 -4.630 1.00 0.91 S ATOM 0 H CYS A 6 0.357 0.058 -6.002 1.00 0.61 H new ATOM 0 HA CYS A 6 1.347 -2.146 -4.286 1.00 0.53 H new ATOM 0 HB2 CYS A 6 1.920 0.765 -4.725 1.00 0.17 H new ATOM 0 HB3 CYS A 6 2.184 0.152 -3.105 1.00 0.17 H new ATOM 82 N CYS A 7 -0.649 0.316 -3.313 1.00 0.61 N ATOM 83 CA CYS A 7 -1.663 0.695 -2.291 1.00 0.83 C ATOM 84 C CYS A 7 -2.770 -0.342 -2.226 1.00 1.01 C ATOM 85 O CYS A 7 -3.044 -0.918 -1.190 1.00 1.26 O ATOM 86 CB CYS A 7 -2.280 2.035 -2.716 1.00 0.78 C ATOM 87 SG CYS A 7 -3.081 3.041 -1.441 1.00 0.90 S ATOM 0 H CYS A 7 -0.483 1.013 -4.039 1.00 0.61 H new ATOM 0 HA CYS A 7 -1.185 0.764 -1.314 1.00 0.83 H new ATOM 0 HB2 CYS A 7 -1.493 2.636 -3.171 1.00 0.78 H new ATOM 0 HB3 CYS A 7 -3.016 1.832 -3.494 1.00 0.78 H new ATOM 92 N LEU A 8 -3.387 -0.546 -3.345 1.00 0.91 N ATOM 93 CA LEU A 8 -4.486 -1.522 -3.432 1.00 1.10 C ATOM 94 C LEU A 8 -4.039 -2.945 -3.051 1.00 1.06 C ATOM 95 O LEU A 8 -4.804 -3.691 -2.473 1.00 1.51 O ATOM 96 CB LEU A 8 -4.913 -1.467 -4.900 1.00 1.17 C ATOM 97 CG LEU A 8 -6.263 -0.768 -5.064 1.00 1.35 C ATOM 98 CD1 LEU A 8 -6.193 0.082 -6.320 1.00 1.27 C ATOM 99 CD2 LEU A 8 -7.356 -1.822 -5.221 1.00 1.65 C ATOM 0 H LEU A 8 -3.170 -0.067 -4.219 1.00 0.91 H new ATOM 0 HA LEU A 8 -5.291 -1.282 -2.738 1.00 1.10 H new ATOM 0 HB2 LEU A 8 -4.156 -0.940 -5.481 1.00 1.17 H new ATOM 0 HB3 LEU A 8 -4.975 -2.479 -5.300 1.00 1.17 H new ATOM 0 HG LEU A 8 -6.488 -0.148 -4.196 1.00 1.35 H new ATOM 0 HD11 LEU A 8 -7.144 0.595 -6.465 1.00 1.27 H new ATOM 0 HD12 LEU A 8 -5.395 0.818 -6.217 1.00 1.27 H new ATOM 0 HD13 LEU A 8 -5.990 -0.556 -7.180 1.00 1.27 H new ATOM 0 HD21 LEU A 8 -8.322 -1.330 -5.338 1.00 1.65 H new ATOM 0 HD22 LEU A 8 -7.150 -2.432 -6.101 1.00 1.65 H new ATOM 0 HD23 LEU A 8 -7.378 -2.458 -4.336 1.00 1.65 H new ATOM 111 N ARG A 9 -2.822 -3.303 -3.375 1.00 0.65 N ATOM 112 CA ARG A 9 -2.344 -4.669 -3.025 1.00 0.59 C ATOM 113 C ARG A 9 -0.820 -4.762 -3.113 1.00 0.58 C ATOM 114 O ARG A 9 -0.186 -3.905 -3.689 1.00 0.66 O ATOM 115 CB ARG A 9 -2.932 -5.651 -4.052 1.00 0.60 C ATOM 116 CG ARG A 9 -3.221 -4.946 -5.372 1.00 0.87 C ATOM 117 CD ARG A 9 -3.110 -5.968 -6.505 1.00 1.10 C ATOM 118 NE ARG A 9 -3.902 -7.176 -6.141 1.00 1.22 N ATOM 119 CZ ARG A 9 -4.536 -7.830 -7.074 1.00 0.87 C ATOM 120 NH1 ARG A 9 -5.205 -7.159 -7.973 1.00 0.57 N ATOM 121 NH2 ARG A 9 -4.483 -9.134 -7.078 1.00 0.93 N ATOM 0 H ARG A 9 -2.147 -2.713 -3.862 1.00 0.65 H new ATOM 0 HA ARG A 9 -2.655 -4.900 -2.006 1.00 0.59 H new ATOM 0 HB2 ARG A 9 -2.234 -6.472 -4.218 1.00 0.60 H new ATOM 0 HB3 ARG A 9 -3.850 -6.088 -3.659 1.00 0.60 H new ATOM 0 HG2 ARG A 9 -4.218 -4.506 -5.356 1.00 0.87 H new ATOM 0 HG3 ARG A 9 -2.515 -4.130 -5.528 1.00 0.87 H new ATOM 0 HD2 ARG A 9 -3.481 -5.540 -7.437 1.00 1.10 H new ATOM 0 HD3 ARG A 9 -2.067 -6.236 -6.670 1.00 1.10 H new ATOM 0 HE ARG A 9 -3.948 -7.489 -5.171 1.00 1.22 H new ATOM 0 HH11 ARG A 9 -5.226 -6.140 -7.938 1.00 0.57 H new ATOM 0 HH12 ARG A 9 -5.707 -7.654 -8.710 1.00 0.57 H new ATOM 0 HH21 ARG A 9 -3.952 -9.625 -6.359 1.00 0.93 H new ATOM 0 HH22 ARG A 9 -4.973 -9.662 -7.800 1.00 0.93 H new ATOM 135 N PRO A 10 -0.247 -5.790 -2.498 1.00 0.51 N ATOM 136 CA PRO A 10 1.209 -5.987 -2.522 1.00 0.50 C ATOM 137 C PRO A 10 1.791 -5.606 -3.870 1.00 0.47 C ATOM 138 O PRO A 10 1.088 -5.473 -4.852 1.00 0.51 O ATOM 139 CB PRO A 10 1.373 -7.491 -2.240 1.00 0.51 C ATOM 140 CG PRO A 10 0.036 -7.981 -1.613 1.00 0.50 C ATOM 141 CD PRO A 10 -0.972 -6.823 -1.718 1.00 0.48 C ATOM 0 HA PRO A 10 1.735 -5.365 -1.798 1.00 0.50 H new ATOM 0 HB2 PRO A 10 1.591 -8.035 -3.159 1.00 0.51 H new ATOM 0 HB3 PRO A 10 2.206 -7.668 -1.560 1.00 0.51 H new ATOM 0 HG2 PRO A 10 -0.334 -8.861 -2.138 1.00 0.50 H new ATOM 0 HG3 PRO A 10 0.183 -8.269 -0.572 1.00 0.50 H new ATOM 0 HD2 PRO A 10 -1.888 -7.134 -2.221 1.00 0.48 H new ATOM 0 HD3 PRO A 10 -1.259 -6.453 -0.734 1.00 0.48 H new ATOM 149 N CYS A 11 3.070 -5.456 -3.882 1.00 0.43 N ATOM 150 CA CYS A 11 3.757 -5.089 -5.090 1.00 0.37 C ATOM 151 C CYS A 11 5.193 -5.504 -4.895 1.00 0.67 C ATOM 152 O CYS A 11 6.098 -4.919 -5.448 1.00 0.61 O ATOM 153 CB CYS A 11 3.688 -3.579 -5.293 1.00 0.53 C ATOM 154 SG CYS A 11 3.969 -2.524 -3.858 1.00 0.81 S ATOM 0 H CYS A 11 3.672 -5.581 -3.068 1.00 0.43 H new ATOM 0 HA CYS A 11 3.310 -5.567 -5.961 1.00 0.37 H new ATOM 0 HB2 CYS A 11 4.419 -3.310 -6.055 1.00 0.53 H new ATOM 0 HB3 CYS A 11 2.704 -3.340 -5.697 1.00 0.53 H new ATOM 159 N SER A 12 5.361 -6.440 -4.000 1.00 0.99 N ATOM 160 CA SER A 12 6.733 -6.944 -3.718 1.00 1.39 C ATOM 161 C SER A 12 7.583 -6.861 -4.982 1.00 1.23 C ATOM 162 O SER A 12 7.133 -7.260 -6.030 1.00 1.15 O ATOM 163 CB SER A 12 6.614 -8.410 -3.292 1.00 1.87 C ATOM 164 OG SER A 12 7.903 -8.738 -2.797 1.00 2.68 O ATOM 0 H SER A 12 4.614 -6.873 -3.457 1.00 0.99 H new ATOM 0 HA SER A 12 7.201 -6.347 -2.935 1.00 1.39 H new ATOM 0 HB2 SER A 12 5.849 -8.541 -2.527 1.00 1.87 H new ATOM 0 HB3 SER A 12 6.337 -9.047 -4.132 1.00 1.87 H new ATOM 0 HG SER A 12 7.911 -9.671 -2.498 1.00 2.68 H new ATOM 170 N VAL A 13 8.768 -6.312 -4.837 1.00 1.27 N ATOM 171 CA VAL A 13 9.720 -6.149 -5.974 1.00 1.18 C ATOM 172 C VAL A 13 9.264 -6.743 -7.307 1.00 1.30 C ATOM 173 O VAL A 13 9.228 -6.056 -8.301 1.00 1.14 O ATOM 174 CB VAL A 13 11.068 -6.777 -5.551 1.00 1.71 C ATOM 175 CG1 VAL A 13 11.281 -8.182 -6.145 1.00 2.22 C ATOM 176 CG2 VAL A 13 12.176 -5.876 -6.054 1.00 1.49 C ATOM 0 H VAL A 13 9.121 -5.961 -3.947 1.00 1.27 H new ATOM 0 HA VAL A 13 9.796 -5.079 -6.168 1.00 1.18 H new ATOM 0 HB VAL A 13 11.070 -6.875 -4.465 1.00 1.71 H new ATOM 0 HG11 VAL A 13 12.243 -8.575 -5.815 1.00 2.22 H new ATOM 0 HG12 VAL A 13 10.484 -8.844 -5.808 1.00 2.22 H new ATOM 0 HG13 VAL A 13 11.267 -8.123 -7.233 1.00 2.22 H new ATOM 0 HG21 VAL A 13 13.142 -6.294 -5.770 1.00 1.49 H new ATOM 0 HG22 VAL A 13 12.118 -5.800 -7.140 1.00 1.49 H new ATOM 0 HG23 VAL A 13 12.066 -4.885 -5.615 1.00 1.49 H new ATOM 186 N ASP A 14 8.913 -7.985 -7.311 1.00 1.72 N ATOM 187 CA ASP A 14 8.473 -8.596 -8.584 1.00 2.01 C ATOM 188 C ASP A 14 7.393 -7.776 -9.277 1.00 1.90 C ATOM 189 O ASP A 14 7.080 -8.020 -10.426 1.00 2.49 O ATOM 190 CB ASP A 14 7.926 -9.994 -8.286 1.00 2.50 C ATOM 191 CG ASP A 14 9.084 -10.992 -8.242 1.00 2.40 C ATOM 192 OD1 ASP A 14 9.825 -10.920 -7.275 1.00 2.37 O ATOM 193 OD2 ASP A 14 9.164 -11.774 -9.176 1.00 2.36 O ATOM 0 H ASP A 14 8.910 -8.602 -6.498 1.00 1.72 H new ATOM 0 HA ASP A 14 9.332 -8.639 -9.254 1.00 2.01 H new ATOM 0 HB2 ASP A 14 7.395 -9.994 -7.334 1.00 2.50 H new ATOM 0 HB3 ASP A 14 7.208 -10.287 -9.052 1.00 2.50 H new ATOM 198 N VAL A 15 6.856 -6.815 -8.580 1.00 1.31 N ATOM 199 CA VAL A 15 5.799 -5.974 -9.189 1.00 1.34 C ATOM 200 C VAL A 15 6.341 -4.597 -9.548 1.00 1.12 C ATOM 201 O VAL A 15 5.808 -3.928 -10.409 1.00 1.35 O ATOM 202 CB VAL A 15 4.669 -5.802 -8.176 1.00 1.25 C ATOM 203 CG1 VAL A 15 3.508 -5.107 -8.877 1.00 1.43 C ATOM 204 CG2 VAL A 15 4.228 -7.180 -7.656 1.00 1.38 C ATOM 0 H VAL A 15 7.104 -6.579 -7.619 1.00 1.31 H new ATOM 0 HA VAL A 15 5.442 -6.460 -10.097 1.00 1.34 H new ATOM 0 HB VAL A 15 5.003 -5.205 -7.328 1.00 1.25 H new ATOM 0 HG11 VAL A 15 2.686 -4.972 -8.174 1.00 1.43 H new ATOM 0 HG12 VAL A 15 3.835 -4.134 -9.244 1.00 1.43 H new ATOM 0 HG13 VAL A 15 3.171 -5.717 -9.715 1.00 1.43 H new ATOM 0 HG21 VAL A 15 3.422 -7.055 -6.933 1.00 1.38 H new ATOM 0 HG22 VAL A 15 3.877 -7.788 -8.490 1.00 1.38 H new ATOM 0 HG23 VAL A 15 5.072 -7.675 -7.176 1.00 1.38 H new ATOM 214 N LEU A 16 7.395 -4.202 -8.895 1.00 0.83 N ATOM 215 CA LEU A 16 7.977 -2.870 -9.198 1.00 0.75 C ATOM 216 C LEU A 16 9.029 -3.061 -10.251 1.00 0.74 C ATOM 217 O LEU A 16 9.199 -2.254 -11.145 1.00 0.74 O ATOM 218 CB LEU A 16 8.636 -2.304 -7.933 1.00 0.69 C ATOM 219 CG LEU A 16 7.631 -2.333 -6.784 1.00 0.84 C ATOM 220 CD1 LEU A 16 8.210 -1.584 -5.588 1.00 0.99 C ATOM 221 CD2 LEU A 16 6.344 -1.642 -7.228 1.00 0.82 C ATOM 0 H LEU A 16 7.874 -4.738 -8.172 1.00 0.83 H new ATOM 0 HA LEU A 16 7.203 -2.183 -9.540 1.00 0.75 H new ATOM 0 HB2 LEU A 16 9.518 -2.891 -7.675 1.00 0.69 H new ATOM 0 HB3 LEU A 16 8.973 -1.283 -8.111 1.00 0.69 H new ATOM 0 HG LEU A 16 7.422 -3.366 -6.506 1.00 0.84 H new ATOM 0 HD11 LEU A 16 7.495 -1.603 -4.766 1.00 0.99 H new ATOM 0 HD12 LEU A 16 9.137 -2.063 -5.273 1.00 0.99 H new ATOM 0 HD13 LEU A 16 8.412 -0.551 -5.869 1.00 0.99 H new ATOM 0 HD21 LEU A 16 5.622 -1.659 -6.412 1.00 0.82 H new ATOM 0 HD22 LEU A 16 6.561 -0.609 -7.499 1.00 0.82 H new ATOM 0 HD23 LEU A 16 5.930 -2.164 -8.090 1.00 0.82 H new ATOM 233 N LEU A 17 9.715 -4.146 -10.114 1.00 0.77 N ATOM 234 CA LEU A 17 10.764 -4.461 -11.073 1.00 0.84 C ATOM 235 C LEU A 17 10.070 -4.682 -12.407 1.00 0.82 C ATOM 236 O LEU A 17 10.675 -4.671 -13.458 1.00 0.97 O ATOM 237 CB LEU A 17 11.508 -5.694 -10.505 1.00 0.87 C ATOM 238 CG LEU A 17 11.141 -7.003 -11.209 1.00 3.18 C ATOM 239 CD1 LEU A 17 11.655 -6.992 -12.651 1.00 4.87 C ATOM 240 CD2 LEU A 17 11.828 -8.157 -10.484 1.00 3.84 C ATOM 0 H LEU A 17 9.586 -4.829 -9.368 1.00 0.77 H new ATOM 0 HA LEU A 17 11.511 -3.683 -11.232 1.00 0.84 H new ATOM 0 HB2 LEU A 17 12.582 -5.532 -10.592 1.00 0.87 H new ATOM 0 HB3 LEU A 17 11.284 -5.786 -9.442 1.00 0.87 H new ATOM 0 HG LEU A 17 10.057 -7.115 -11.202 1.00 3.18 H new ATOM 0 HD11 LEU A 17 11.387 -7.929 -13.140 1.00 4.87 H new ATOM 0 HD12 LEU A 17 11.205 -6.159 -13.191 1.00 4.87 H new ATOM 0 HD13 LEU A 17 12.739 -6.880 -12.650 1.00 4.87 H new ATOM 0 HD21 LEU A 17 11.575 -9.097 -10.975 1.00 3.84 H new ATOM 0 HD22 LEU A 17 12.908 -8.012 -10.511 1.00 3.84 H new ATOM 0 HD23 LEU A 17 11.492 -8.187 -9.448 1.00 3.84 H new ATOM 252 N SER A 18 8.767 -4.787 -12.327 1.00 0.77 N ATOM 253 CA SER A 18 7.969 -5.001 -13.552 1.00 0.85 C ATOM 254 C SER A 18 7.684 -3.664 -14.237 1.00 0.81 C ATOM 255 O SER A 18 7.561 -3.602 -15.445 1.00 0.83 O ATOM 256 CB SER A 18 6.634 -5.644 -13.153 1.00 1.20 C ATOM 257 OG SER A 18 5.951 -5.823 -14.385 1.00 2.67 O ATOM 0 H SER A 18 8.230 -4.732 -11.462 1.00 0.77 H new ATOM 0 HA SER A 18 8.521 -5.643 -14.238 1.00 0.85 H new ATOM 0 HB2 SER A 18 6.787 -6.594 -12.641 1.00 1.20 H new ATOM 0 HB3 SER A 18 6.070 -5.003 -12.475 1.00 1.20 H new ATOM 0 HG SER A 18 5.078 -6.235 -14.218 1.00 2.67 H new ATOM 263 N TYR A 19 7.591 -2.610 -13.459 1.00 0.83 N ATOM 264 CA TYR A 19 7.315 -1.285 -14.080 1.00 0.94 C ATOM 265 C TYR A 19 8.517 -0.820 -14.893 1.00 0.79 C ATOM 266 O TYR A 19 8.466 0.188 -15.571 1.00 1.02 O ATOM 267 CB TYR A 19 7.051 -0.271 -12.967 1.00 1.07 C ATOM 268 CG TYR A 19 5.560 -0.243 -12.683 1.00 1.34 C ATOM 269 CD1 TYR A 19 5.030 -1.106 -11.764 1.00 1.54 C ATOM 270 CD2 TYR A 19 4.721 0.605 -13.368 1.00 1.63 C ATOM 271 CE1 TYR A 19 3.686 -1.138 -11.522 1.00 1.77 C ATOM 272 CE2 TYR A 19 3.364 0.580 -13.131 1.00 1.80 C ATOM 273 CZ TYR A 19 2.832 -0.296 -12.205 1.00 1.78 C ATOM 274 OH TYR A 19 1.471 -0.345 -11.985 1.00 1.99 O ATOM 0 H TYR A 19 7.692 -2.613 -12.444 1.00 0.83 H new ATOM 0 HA TYR A 19 6.451 -1.370 -14.739 1.00 0.94 H new ATOM 0 HB2 TYR A 19 7.603 -0.544 -12.067 1.00 1.07 H new ATOM 0 HB3 TYR A 19 7.398 0.718 -13.266 1.00 1.07 H new ATOM 0 HD1 TYR A 19 5.684 -1.772 -11.221 1.00 1.54 H new ATOM 0 HD2 TYR A 19 5.128 1.293 -14.094 1.00 1.63 H new ATOM 0 HE1 TYR A 19 3.289 -1.827 -10.791 1.00 1.77 H new ATOM 0 HE2 TYR A 19 2.712 1.249 -13.673 1.00 1.80 H new ATOM 0 HH TYR A 19 1.024 0.319 -12.551 1.00 1.99 H new ATOM 284 N CYS A 20 9.579 -1.569 -14.807 1.00 0.69 N ATOM 285 CA CYS A 20 10.799 -1.199 -15.562 1.00 0.76 C ATOM 286 C CYS A 20 10.685 -1.635 -17.018 1.00 0.88 C ATOM 287 O CYS A 20 10.517 -0.746 -17.838 1.00 1.69 O ATOM 288 CB CYS A 20 11.987 -1.920 -14.914 1.00 1.44 C ATOM 289 SG CYS A 20 12.684 -1.178 -13.416 1.00 2.11 S ATOM 290 OXT CYS A 20 10.775 -2.832 -17.234 1.00 1.08 O ATOM 0 H CYS A 20 9.652 -2.419 -14.247 1.00 0.69 H new ATOM 0 HA CYS A 20 10.932 -0.117 -15.537 1.00 0.76 H new ATOM 0 HB2 CYS A 20 11.676 -2.937 -14.675 1.00 1.44 H new ATOM 0 HB3 CYS A 20 12.782 -1.996 -15.656 1.00 1.44 H new TER 295 CYS A 20 HETATM 296 N PCA B -2 9.150 -0.959 12.531 1.00 8.44 N HETATM 297 CA PCA B -2 9.443 0.286 11.768 1.00 9.63 C HETATM 298 CB PCA B -2 10.968 0.489 11.917 1.00 12.21 C HETATM 299 CG PCA B -2 11.437 -0.614 12.871 1.00 12.57 C HETATM 300 CD PCA B -2 10.187 -1.443 13.141 1.00 10.24 C HETATM 301 OE PCA B -2 10.189 -2.432 13.847 1.00 10.59 O HETATM 302 C PCA B -2 9.059 0.160 10.292 1.00 8.45 C HETATM 303 O PCA B -2 9.840 -0.280 9.469 1.00 9.22 O HETATM 0 H2 PCA B -2 9.425 -0.830 13.525 1.00 8.44 H new HETATM 0 HA PCA B -2 8.866 1.129 12.149 1.00 9.63 H new HETATM 0 HB2 PCA B -2 11.470 0.413 10.952 1.00 12.21 H new HETATM 0 HB3 PCA B -2 11.195 1.477 12.318 1.00 12.21 H new HETATM 0 HG2 PCA B -2 12.225 -1.219 12.422 1.00 12.57 H new HETATM 0 HG3 PCA B -2 11.842 -0.196 13.792 1.00 12.57 H new ATOM 310 N GLN B -1 7.847 0.540 9.993 1.00 6.73 N ATOM 311 CA GLN B -1 7.371 0.461 8.584 1.00 5.80 C ATOM 312 C GLN B -1 7.673 -0.905 7.949 1.00 5.83 C ATOM 313 O GLN B -1 8.577 -1.038 7.147 1.00 6.72 O ATOM 314 CB GLN B -1 8.095 1.557 7.783 1.00 6.80 C ATOM 315 CG GLN B -1 7.233 2.824 7.773 1.00 8.83 C ATOM 316 CD GLN B -1 8.125 4.046 7.529 1.00 10.31 C ATOM 317 OE1 GLN B -1 8.043 4.691 6.503 1.00 12.47 O ATOM 318 NE2 GLN B -1 8.982 4.402 8.446 1.00 9.30 N ATOM 0 H GLN B -1 7.167 0.901 10.662 1.00 6.73 H new ATOM 0 HA GLN B -1 6.290 0.597 8.571 1.00 5.80 H new ATOM 0 HB2 GLN B -1 9.067 1.768 8.228 1.00 6.80 H new ATOM 0 HB3 GLN B -1 8.278 1.219 6.763 1.00 6.80 H new ATOM 0 HG2 GLN B -1 6.473 2.754 6.995 1.00 8.83 H new ATOM 0 HG3 GLN B -1 6.708 2.927 8.723 1.00 8.83 H new ATOM 0 HE21 GLN B -1 9.057 3.865 9.310 1.00 9.30 H new ATOM 0 HE22 GLN B -1 9.577 5.217 8.299 1.00 9.30 H new ATOM 327 N PRO B 0 6.908 -1.906 8.330 1.00 5.04 N ATOM 328 CA PRO B 0 7.088 -3.261 7.800 1.00 4.95 C ATOM 329 C PRO B 0 6.483 -3.318 6.393 1.00 4.36 C ATOM 330 O PRO B 0 6.501 -2.328 5.687 1.00 4.98 O ATOM 331 CB PRO B 0 6.306 -4.154 8.792 1.00 4.63 C ATOM 332 CG PRO B 0 5.431 -3.218 9.658 1.00 4.67 C ATOM 333 CD PRO B 0 5.830 -1.776 9.322 1.00 4.54 C ATOM 0 HA PRO B 0 8.128 -3.576 7.714 1.00 4.95 H new ATOM 0 HB2 PRO B 0 5.686 -4.873 8.256 1.00 4.63 H new ATOM 0 HB3 PRO B 0 6.991 -4.727 9.417 1.00 4.63 H new ATOM 0 HG2 PRO B 0 4.373 -3.382 9.451 1.00 4.67 H new ATOM 0 HG3 PRO B 0 5.584 -3.421 10.718 1.00 4.67 H new ATOM 0 HD2 PRO B 0 4.986 -1.216 8.918 1.00 4.54 H new ATOM 0 HD3 PRO B 0 6.171 -1.243 10.209 1.00 4.54 H new ATOM 341 N GLN B 1 5.962 -4.455 6.009 1.00 3.76 N ATOM 342 CA GLN B 1 5.359 -4.573 4.655 1.00 4.20 C ATOM 343 C GLN B 1 3.915 -5.060 4.716 1.00 3.59 C ATOM 344 O GLN B 1 3.085 -4.578 3.975 1.00 5.32 O ATOM 345 CB GLN B 1 6.175 -5.579 3.846 1.00 4.23 C ATOM 346 CG GLN B 1 6.502 -4.939 2.505 1.00 5.80 C ATOM 347 CD GLN B 1 7.092 -5.985 1.561 1.00 7.23 C ATOM 348 OE1 GLN B 1 8.253 -6.333 1.651 1.00 7.93 O ATOM 349 NE2 GLN B 1 6.332 -6.503 0.637 1.00 8.06 N ATOM 0 H GLN B 1 5.930 -5.303 6.575 1.00 3.76 H new ATOM 0 HA GLN B 1 5.367 -3.586 4.193 1.00 4.20 H new ATOM 0 HB2 GLN B 1 7.090 -5.844 4.376 1.00 4.23 H new ATOM 0 HB3 GLN B 1 5.611 -6.501 3.702 1.00 4.23 H new ATOM 0 HG2 GLN B 1 5.601 -4.509 2.068 1.00 5.80 H new ATOM 0 HG3 GLN B 1 7.210 -4.122 2.645 1.00 5.80 H new ATOM 0 HE21 GLN B 1 5.357 -6.214 0.557 1.00 8.06 H new ATOM 0 HE22 GLN B 1 6.712 -7.197 -0.006 1.00 8.06 H new ATOM 358 N ALA B 2 3.667 -6.008 5.595 1.00 2.17 N ATOM 359 CA ALA B 2 2.292 -6.586 5.764 1.00 3.92 C ATOM 360 C ALA B 2 1.267 -5.954 4.839 1.00 3.31 C ATOM 361 O ALA B 2 0.845 -6.538 3.862 1.00 3.07 O ATOM 362 CB ALA B 2 1.855 -6.341 7.216 1.00 6.39 C ATOM 0 H ALA B 2 4.372 -6.411 6.212 1.00 2.17 H new ATOM 0 HA ALA B 2 2.340 -7.647 5.517 1.00 3.92 H new ATOM 0 HB1 ALA B 2 0.857 -6.751 7.370 1.00 6.39 H new ATOM 0 HB2 ALA B 2 2.556 -6.828 7.894 1.00 6.39 H new ATOM 0 HB3 ALA B 2 1.842 -5.270 7.416 1.00 6.39 H new ATOM 368 N VAL B 3 0.904 -4.771 5.186 1.00 3.15 N ATOM 369 CA VAL B 3 -0.097 -4.025 4.373 1.00 2.63 C ATOM 370 C VAL B 3 0.261 -2.555 4.268 1.00 1.89 C ATOM 371 O VAL B 3 -0.435 -1.782 3.641 1.00 1.97 O ATOM 372 CB VAL B 3 -1.449 -4.159 5.074 1.00 2.97 C ATOM 373 CG1 VAL B 3 -1.716 -2.949 5.987 1.00 3.03 C ATOM 374 CG2 VAL B 3 -2.549 -4.248 4.012 1.00 2.67 C ATOM 0 H VAL B 3 1.254 -4.273 6.004 1.00 3.15 H new ATOM 0 HA VAL B 3 -0.122 -4.436 3.364 1.00 2.63 H new ATOM 0 HB VAL B 3 -1.441 -5.058 5.690 1.00 2.97 H new ATOM 0 HG11 VAL B 3 -2.684 -3.068 6.475 1.00 3.03 H new ATOM 0 HG12 VAL B 3 -0.934 -2.884 6.744 1.00 3.03 H new ATOM 0 HG13 VAL B 3 -1.720 -2.037 5.390 1.00 3.03 H new ATOM 0 HG21 VAL B 3 -3.519 -4.344 4.500 1.00 2.67 H new ATOM 0 HG22 VAL B 3 -2.538 -3.346 3.400 1.00 2.67 H new ATOM 0 HG23 VAL B 3 -2.374 -5.118 3.379 1.00 2.67 H new ATOM 384 N HIS B 4 1.322 -2.201 4.909 1.00 1.32 N ATOM 385 CA HIS B 4 1.770 -0.782 4.878 1.00 0.75 C ATOM 386 C HIS B 4 2.183 -0.322 3.484 1.00 0.89 C ATOM 387 O HIS B 4 3.001 0.567 3.348 1.00 2.11 O ATOM 388 CB HIS B 4 2.979 -0.661 5.798 1.00 1.17 C ATOM 389 CG HIS B 4 2.666 -1.424 7.082 1.00 2.43 C ATOM 390 ND1 HIS B 4 2.679 -2.783 7.329 1.00 2.87 N flip ATOM 391 CD2 HIS B 4 2.247 -0.900 8.159 1.00 4.09 C flip ATOM 392 CE1 HIS B 4 2.248 -3.019 8.578 1.00 4.48 C flip ATOM 393 NE2 HIS B 4 2.001 -1.803 9.032 1.00 5.22 N flip ATOM 0 H HIS B 4 1.908 -2.830 5.459 1.00 1.32 H new ATOM 0 HA HIS B 4 0.936 -0.156 5.195 1.00 0.75 H new ATOM 0 HB2 HIS B 4 3.867 -1.070 5.317 1.00 1.17 H new ATOM 0 HB3 HIS B 4 3.189 0.386 6.017 1.00 1.17 H new ATOM 0 HD2 HIS B 4 2.116 0.160 8.317 1.00 4.09 H new ATOM 0 HE1 HIS B 4 2.132 -3.966 9.085 1.00 4.48 H new ATOM 0 HE2 HIS B 4 1.654 -1.606 9.971 1.00 5.22 H new ATOM 401 N THR B 5 1.628 -0.930 2.476 1.00 1.62 N ATOM 402 CA THR B 5 1.995 -0.519 1.103 1.00 1.54 C ATOM 403 C THR B 5 1.983 1.000 0.993 1.00 1.38 C ATOM 404 O THR B 5 1.291 1.672 1.731 1.00 1.69 O ATOM 405 CB THR B 5 0.962 -1.092 0.142 1.00 1.45 C ATOM 406 OG1 THR B 5 -0.297 -0.763 0.706 1.00 1.39 O ATOM 407 CG2 THR B 5 1.008 -2.622 0.158 1.00 1.52 C ATOM 0 H THR B 5 0.945 -1.684 2.545 1.00 1.62 H new ATOM 0 HA THR B 5 2.993 -0.886 0.863 1.00 1.54 H new ATOM 0 HB THR B 5 1.136 -0.713 -0.865 1.00 1.45 H new ATOM 0 HG1 THR B 5 -1.013 -1.105 0.130 1.00 1.39 H new ATOM 0 HG21 THR B 5 0.264 -3.016 -0.534 1.00 1.52 H new ATOM 0 HG22 THR B 5 1.999 -2.959 -0.145 1.00 1.52 H new ATOM 0 HG23 THR B 5 0.794 -2.982 1.164 1.00 1.52 H new ATOM 415 N TYR B 6 2.747 1.511 0.076 1.00 1.31 N ATOM 416 CA TYR B 6 2.797 2.977 -0.096 1.00 1.31 C ATOM 417 C TYR B 6 1.745 3.432 -1.102 1.00 1.21 C ATOM 418 O TYR B 6 1.313 2.657 -1.932 1.00 1.17 O ATOM 419 CB TYR B 6 4.193 3.300 -0.607 1.00 1.55 C ATOM 420 CG TYR B 6 4.982 2.015 -0.465 1.00 1.69 C ATOM 421 CD1 TYR B 6 5.284 1.529 0.788 1.00 1.91 C ATOM 422 CD2 TYR B 6 5.258 1.245 -1.568 1.00 1.60 C ATOM 423 CE1 TYR B 6 5.840 0.288 0.936 1.00 2.07 C ATOM 424 CE2 TYR B 6 5.816 0.001 -1.428 1.00 1.77 C ATOM 425 CZ TYR B 6 6.117 -0.495 -0.173 1.00 2.01 C ATOM 426 OH TYR B 6 6.684 -1.746 -0.027 1.00 2.21 O ATOM 0 H TYR B 6 3.338 0.975 -0.560 1.00 1.31 H new ATOM 0 HA TYR B 6 2.590 3.491 0.842 1.00 1.31 H new ATOM 0 HB2 TYR B 6 4.164 3.630 -1.645 1.00 1.55 H new ATOM 0 HB3 TYR B 6 4.646 4.105 -0.029 1.00 1.55 H new ATOM 0 HD1 TYR B 6 5.080 2.132 1.660 1.00 1.91 H new ATOM 0 HD2 TYR B 6 5.033 1.623 -2.554 1.00 1.60 H new ATOM 0 HE1 TYR B 6 6.065 -0.084 1.925 1.00 2.07 H new ATOM 0 HE2 TYR B 6 6.022 -0.596 -2.304 1.00 1.77 H new ATOM 0 HH TYR B 6 6.807 -2.154 -0.909 1.00 2.21 H new ATOM 436 N CYS B 7 1.352 4.672 -1.010 1.00 1.36 N ATOM 437 CA CYS B 7 0.325 5.185 -1.958 1.00 1.27 C ATOM 438 C CYS B 7 0.702 6.571 -2.470 1.00 1.33 C ATOM 439 O CYS B 7 0.767 7.521 -1.716 1.00 1.45 O ATOM 440 CB CYS B 7 -1.013 5.266 -1.211 1.00 1.27 C ATOM 441 SG CYS B 7 -1.555 3.775 -0.332 1.00 1.35 S ATOM 0 H CYS B 7 1.694 5.347 -0.326 1.00 1.36 H new ATOM 0 HA CYS B 7 0.254 4.514 -2.814 1.00 1.27 H new ATOM 0 HB2 CYS B 7 -0.950 6.081 -0.490 1.00 1.27 H new ATOM 0 HB3 CYS B 7 -1.787 5.536 -1.930 1.00 1.27 H new ATOM 446 N GLY B 8 0.948 6.655 -3.751 1.00 1.25 N ATOM 447 CA GLY B 8 1.325 7.962 -4.345 1.00 1.30 C ATOM 448 C GLY B 8 2.718 8.383 -3.880 1.00 1.40 C ATOM 449 O GLY B 8 3.145 8.019 -2.803 1.00 1.52 O ATOM 0 H GLY B 8 0.903 5.875 -4.407 1.00 1.25 H new ATOM 0 HA2 GLY B 8 1.304 7.893 -5.433 1.00 1.30 H new ATOM 0 HA3 GLY B 8 0.596 8.721 -4.060 1.00 1.30 H new ATOM 453 N ARG B 9 3.398 9.115 -4.728 1.00 1.36 N ATOM 454 CA ARG B 9 4.777 9.597 -4.392 1.00 1.41 C ATOM 455 C ARG B 9 5.744 8.487 -4.033 1.00 1.29 C ATOM 456 O ARG B 9 6.665 8.207 -4.764 1.00 1.15 O ATOM 457 CB ARG B 9 4.667 10.505 -3.185 1.00 1.63 C ATOM 458 CG ARG B 9 6.066 10.911 -2.725 1.00 2.04 C ATOM 459 CD ARG B 9 5.928 12.046 -1.719 1.00 1.28 C ATOM 460 NE ARG B 9 6.381 13.319 -2.349 1.00 1.32 N ATOM 461 CZ ARG B 9 6.878 14.263 -1.597 1.00 1.56 C ATOM 462 NH1 ARG B 9 6.113 14.819 -0.697 1.00 1.30 N ATOM 463 NH2 ARG B 9 8.124 14.617 -1.771 1.00 2.35 N ATOM 0 H ARG B 9 3.056 9.402 -5.645 1.00 1.36 H new ATOM 0 HA ARG B 9 5.166 10.095 -5.280 1.00 1.41 H new ATOM 0 HB2 ARG B 9 4.083 11.391 -3.435 1.00 1.63 H new ATOM 0 HB3 ARG B 9 4.141 9.994 -2.379 1.00 1.63 H new ATOM 0 HG2 ARG B 9 6.578 10.062 -2.272 1.00 2.04 H new ATOM 0 HG3 ARG B 9 6.668 11.229 -3.576 1.00 2.04 H new ATOM 0 HD2 ARG B 9 4.891 12.136 -1.395 1.00 1.28 H new ATOM 0 HD3 ARG B 9 6.523 11.834 -0.830 1.00 1.28 H new ATOM 0 HE ARG B 9 6.303 13.451 -3.357 1.00 1.32 H new ATOM 0 HH11 ARG B 9 5.145 14.514 -0.591 1.00 1.30 H new ATOM 0 HH12 ARG B 9 6.483 15.558 -0.100 1.00 1.30 H new ATOM 0 HH21 ARG B 9 8.690 14.158 -2.485 1.00 2.35 H new ATOM 0 HH22 ARG B 9 8.531 15.353 -1.193 1.00 2.35 H new ATOM 477 N HIS B 10 5.558 7.925 -2.875 1.00 1.37 N ATOM 478 CA HIS B 10 6.463 6.837 -2.454 1.00 1.30 C ATOM 479 C HIS B 10 6.731 5.896 -3.613 1.00 1.08 C ATOM 480 O HIS B 10 7.751 5.247 -3.663 1.00 0.90 O ATOM 481 CB HIS B 10 5.813 6.098 -1.288 1.00 1.47 C ATOM 482 CG HIS B 10 5.856 7.052 -0.092 1.00 1.73 C ATOM 483 ND1 HIS B 10 6.919 7.436 0.482 1.00 2.34 N ATOM 484 CD2 HIS B 10 4.840 7.746 0.540 1.00 1.47 C ATOM 485 CE1 HIS B 10 6.654 8.292 1.396 1.00 2.46 C ATOM 486 NE2 HIS B 10 5.357 8.537 1.495 1.00 1.92 N ATOM 0 H HIS B 10 4.825 8.172 -2.211 1.00 1.37 H new ATOM 0 HA HIS B 10 7.422 7.246 -2.137 1.00 1.30 H new ATOM 0 HB2 HIS B 10 4.786 5.822 -1.528 1.00 1.47 H new ATOM 0 HB3 HIS B 10 6.348 5.174 -1.067 1.00 1.47 H new ATOM 0 HD2 HIS B 10 3.790 7.664 0.302 1.00 1.47 H new ATOM 0 HE1 HIS B 10 7.404 8.761 2.016 1.00 2.46 H new ATOM 0 HE2 HIS B 10 4.873 9.167 2.135 1.00 1.92 H new ATOM 494 N LEU B 11 5.819 5.857 -4.536 1.00 1.15 N ATOM 495 CA LEU B 11 6.025 4.965 -5.696 1.00 0.96 C ATOM 496 C LEU B 11 6.963 5.642 -6.668 1.00 1.00 C ATOM 497 O LEU B 11 7.771 4.997 -7.293 1.00 1.07 O ATOM 498 CB LEU B 11 4.699 4.723 -6.439 1.00 0.79 C ATOM 499 CG LEU B 11 3.650 4.021 -5.558 1.00 0.41 C ATOM 500 CD1 LEU B 11 4.294 2.990 -4.634 1.00 1.17 C ATOM 501 CD2 LEU B 11 2.902 5.048 -4.710 1.00 0.67 C ATOM 0 H LEU B 11 4.953 6.396 -4.537 1.00 1.15 H new ATOM 0 HA LEU B 11 6.427 4.018 -5.335 1.00 0.96 H new ATOM 0 HB2 LEU B 11 4.300 5.677 -6.784 1.00 0.79 H new ATOM 0 HB3 LEU B 11 4.888 4.118 -7.326 1.00 0.79 H new ATOM 0 HG LEU B 11 2.956 3.508 -6.223 1.00 0.41 H new ATOM 0 HD11 LEU B 11 3.524 2.514 -4.027 1.00 1.17 H new ATOM 0 HD12 LEU B 11 4.804 2.234 -5.231 1.00 1.17 H new ATOM 0 HD13 LEU B 11 5.015 3.485 -3.983 1.00 1.17 H new ATOM 0 HD21 LEU B 11 2.163 4.540 -4.091 1.00 0.67 H new ATOM 0 HD22 LEU B 11 3.609 5.576 -4.070 1.00 0.67 H new ATOM 0 HD23 LEU B 11 2.400 5.762 -5.363 1.00 0.67 H new ATOM 513 N ALA B 12 6.876 6.939 -6.770 1.00 1.04 N ATOM 514 CA ALA B 12 7.793 7.604 -7.725 1.00 1.14 C ATOM 515 C ALA B 12 9.230 7.534 -7.239 1.00 1.20 C ATOM 516 O ALA B 12 10.124 7.292 -8.013 1.00 1.44 O ATOM 517 CB ALA B 12 7.381 9.071 -7.884 1.00 1.28 C ATOM 0 H ALA B 12 6.236 7.544 -6.255 1.00 1.04 H new ATOM 0 HA ALA B 12 7.728 7.089 -8.683 1.00 1.14 H new ATOM 0 HB1 ALA B 12 8.054 9.564 -8.586 1.00 1.28 H new ATOM 0 HB2 ALA B 12 6.360 9.123 -8.262 1.00 1.28 H new ATOM 0 HB3 ALA B 12 7.436 9.571 -6.917 1.00 1.28 H new ATOM 523 N ARG B 13 9.432 7.737 -5.971 1.00 1.12 N ATOM 524 CA ARG B 13 10.820 7.678 -5.446 1.00 1.09 C ATOM 525 C ARG B 13 11.272 6.223 -5.317 1.00 1.13 C ATOM 526 O ARG B 13 12.424 5.906 -5.530 1.00 0.92 O ATOM 527 CB ARG B 13 10.827 8.393 -4.071 1.00 1.08 C ATOM 528 CG ARG B 13 11.522 7.558 -2.977 1.00 1.50 C ATOM 529 CD ARG B 13 12.988 7.329 -3.347 1.00 2.35 C ATOM 530 NE ARG B 13 13.846 7.982 -2.319 1.00 2.34 N ATOM 531 CZ ARG B 13 14.500 7.238 -1.470 1.00 4.38 C ATOM 532 NH1 ARG B 13 13.848 6.689 -0.480 1.00 6.17 N ATOM 533 NH2 ARG B 13 15.784 7.071 -1.636 1.00 4.69 N ATOM 0 H ARG B 13 8.707 7.939 -5.283 1.00 1.12 H new ATOM 0 HA ARG B 13 11.516 8.172 -6.124 1.00 1.09 H new ATOM 0 HB2 ARG B 13 11.333 9.354 -4.167 1.00 1.08 H new ATOM 0 HB3 ARG B 13 9.801 8.602 -3.768 1.00 1.08 H new ATOM 0 HG2 ARG B 13 11.456 8.073 -2.018 1.00 1.50 H new ATOM 0 HG3 ARG B 13 11.014 6.601 -2.861 1.00 1.50 H new ATOM 0 HD2 ARG B 13 13.203 6.262 -3.397 1.00 2.35 H new ATOM 0 HD3 ARG B 13 13.198 7.743 -4.333 1.00 2.35 H new ATOM 0 HE ARG B 13 13.921 8.998 -2.279 1.00 2.34 H new ATOM 0 HH11 ARG B 13 12.845 6.845 -0.381 1.00 6.17 H new ATOM 0 HH12 ARG B 13 14.342 6.104 0.194 1.00 6.17 H new ATOM 0 HH21 ARG B 13 16.259 7.519 -2.419 1.00 4.69 H new ATOM 0 HH22 ARG B 13 16.312 6.493 -0.982 1.00 4.69 H new ATOM 547 N THR B 14 10.345 5.364 -4.991 1.00 1.37 N ATOM 548 CA THR B 14 10.697 3.926 -4.844 1.00 1.44 C ATOM 549 C THR B 14 10.983 3.252 -6.191 1.00 1.29 C ATOM 550 O THR B 14 12.059 2.723 -6.388 1.00 1.05 O ATOM 551 CB THR B 14 9.515 3.221 -4.173 1.00 1.94 C ATOM 552 OG1 THR B 14 9.410 3.814 -2.891 1.00 2.31 O ATOM 553 CG2 THR B 14 9.835 1.751 -3.881 1.00 1.85 C ATOM 0 H THR B 14 9.366 5.595 -4.821 1.00 1.37 H new ATOM 0 HA THR B 14 11.606 3.852 -4.248 1.00 1.44 H new ATOM 0 HB THR B 14 8.635 3.299 -4.811 1.00 1.94 H new ATOM 0 HG1 THR B 14 8.837 4.607 -2.944 1.00 2.31 H new ATOM 0 HG21 THR B 14 8.976 1.279 -3.405 1.00 1.85 H new ATOM 0 HG22 THR B 14 10.061 1.235 -4.814 1.00 1.85 H new ATOM 0 HG23 THR B 14 10.696 1.691 -3.216 1.00 1.85 H new ATOM 561 N LEU B 15 10.041 3.295 -7.105 1.00 1.52 N ATOM 562 CA LEU B 15 10.290 2.645 -8.415 1.00 1.59 C ATOM 563 C LEU B 15 11.370 3.410 -9.190 1.00 1.34 C ATOM 564 O LEU B 15 11.802 3.003 -10.245 1.00 1.55 O ATOM 565 CB LEU B 15 8.933 2.595 -9.162 1.00 2.04 C ATOM 566 CG LEU B 15 9.065 2.789 -10.675 1.00 0.73 C ATOM 567 CD1 LEU B 15 9.893 1.650 -11.279 1.00 2.59 C ATOM 568 CD2 LEU B 15 7.655 2.746 -11.267 1.00 2.38 C ATOM 0 H LEU B 15 9.132 3.744 -6.997 1.00 1.52 H new ATOM 0 HA LEU B 15 10.671 1.630 -8.298 1.00 1.59 H new ATOM 0 HB2 LEU B 15 8.454 1.636 -8.966 1.00 2.04 H new ATOM 0 HB3 LEU B 15 8.277 3.367 -8.760 1.00 2.04 H new ATOM 0 HG LEU B 15 9.558 3.736 -10.893 1.00 0.73 H new ATOM 0 HD11 LEU B 15 9.982 1.796 -12.356 1.00 2.59 H new ATOM 0 HD12 LEU B 15 10.886 1.645 -10.830 1.00 2.59 H new ATOM 0 HD13 LEU B 15 9.401 0.698 -11.081 1.00 2.59 H new ATOM 0 HD21 LEU B 15 7.710 2.881 -12.347 1.00 2.38 H new ATOM 0 HD22 LEU B 15 7.196 1.783 -11.045 1.00 2.38 H new ATOM 0 HD23 LEU B 15 7.053 3.544 -10.831 1.00 2.38 H new ATOM 580 N ALA B 16 11.811 4.490 -8.617 1.00 0.97 N ATOM 581 CA ALA B 16 12.862 5.301 -9.286 1.00 0.83 C ATOM 582 C ALA B 16 14.195 4.962 -8.675 1.00 0.53 C ATOM 583 O ALA B 16 15.222 5.418 -9.125 1.00 0.60 O ATOM 584 CB ALA B 16 12.601 6.786 -9.054 1.00 0.70 C ATOM 0 H ALA B 16 11.491 4.847 -7.717 1.00 0.97 H new ATOM 0 HA ALA B 16 12.854 5.086 -10.355 1.00 0.83 H new ATOM 0 HB1 ALA B 16 13.376 7.373 -9.547 1.00 0.70 H new ATOM 0 HB2 ALA B 16 11.627 7.053 -9.464 1.00 0.70 H new ATOM 0 HB3 ALA B 16 12.614 6.995 -7.984 1.00 0.70 H new ATOM 590 N ASP B 17 14.125 4.205 -7.616 1.00 0.34 N ATOM 591 CA ASP B 17 15.359 3.794 -6.920 1.00 0.08 C ATOM 592 C ASP B 17 15.600 2.324 -7.211 1.00 0.19 C ATOM 593 O ASP B 17 16.701 1.823 -7.085 1.00 0.22 O ATOM 594 CB ASP B 17 15.166 3.997 -5.409 1.00 0.41 C ATOM 595 CG ASP B 17 16.043 5.159 -4.940 1.00 0.66 C ATOM 596 OD1 ASP B 17 15.637 6.281 -5.195 1.00 0.79 O ATOM 597 OD2 ASP B 17 17.069 4.860 -4.353 1.00 1.37 O ATOM 0 H ASP B 17 13.259 3.856 -7.207 1.00 0.34 H new ATOM 0 HA ASP B 17 16.210 4.385 -7.259 1.00 0.08 H new ATOM 0 HB2 ASP B 17 14.119 4.205 -5.189 1.00 0.41 H new ATOM 0 HB3 ASP B 17 15.430 3.086 -4.871 1.00 0.41 H new ATOM 602 N LEU B 18 14.544 1.667 -7.607 1.00 0.39 N ATOM 603 CA LEU B 18 14.654 0.222 -7.925 1.00 0.50 C ATOM 604 C LEU B 18 15.115 0.063 -9.360 1.00 0.46 C ATOM 605 O LEU B 18 16.084 -0.621 -9.630 1.00 0.34 O ATOM 606 CB LEU B 18 13.287 -0.423 -7.759 1.00 0.80 C ATOM 607 CG LEU B 18 13.001 -0.564 -6.266 1.00 0.97 C ATOM 608 CD1 LEU B 18 11.499 -0.433 -6.019 1.00 1.27 C ATOM 609 CD2 LEU B 18 13.488 -1.938 -5.805 1.00 0.98 C ATOM 0 H LEU B 18 13.614 2.070 -7.723 1.00 0.39 H new ATOM 0 HA LEU B 18 15.371 -0.255 -7.257 1.00 0.50 H new ATOM 0 HB2 LEU B 18 12.519 0.186 -8.237 1.00 0.80 H new ATOM 0 HB3 LEU B 18 13.267 -1.399 -8.243 1.00 0.80 H new ATOM 0 HG LEU B 18 13.518 0.217 -5.708 1.00 0.97 H new ATOM 0 HD11 LEU B 18 11.295 -0.534 -4.953 1.00 1.27 H new ATOM 0 HD12 LEU B 18 11.157 0.543 -6.363 1.00 1.27 H new ATOM 0 HD13 LEU B 18 10.971 -1.215 -6.565 1.00 1.27 H new ATOM 0 HD21 LEU B 18 13.291 -2.055 -4.739 1.00 0.98 H new ATOM 0 HD22 LEU B 18 12.962 -2.715 -6.359 1.00 0.98 H new ATOM 0 HD23 LEU B 18 14.559 -2.024 -5.988 1.00 0.98 H new ATOM 621 N CYS B 19 14.423 0.705 -10.268 1.00 0.64 N ATOM 622 CA CYS B 19 14.843 0.587 -11.684 1.00 0.79 C ATOM 623 C CYS B 19 16.267 1.114 -11.747 1.00 0.67 C ATOM 624 O CYS B 19 16.979 0.953 -12.716 1.00 0.80 O ATOM 625 CB CYS B 19 13.930 1.470 -12.549 1.00 1.08 C ATOM 626 SG CYS B 19 13.099 0.717 -13.972 1.00 1.00 S ATOM 0 H CYS B 19 13.607 1.290 -10.091 1.00 0.64 H new ATOM 0 HA CYS B 19 14.782 -0.440 -12.044 1.00 0.79 H new ATOM 0 HB2 CYS B 19 13.162 1.889 -11.900 1.00 1.08 H new ATOM 0 HB3 CYS B 19 14.527 2.305 -12.917 1.00 1.08 H new ATOM 631 N TRP B 20 16.620 1.745 -10.661 1.00 0.50 N ATOM 632 CA TRP B 20 17.960 2.335 -10.506 1.00 0.56 C ATOM 633 C TRP B 20 18.903 1.332 -9.851 1.00 0.41 C ATOM 634 O TRP B 20 20.060 1.243 -10.207 1.00 0.54 O ATOM 635 CB TRP B 20 17.801 3.529 -9.568 1.00 0.63 C ATOM 636 CG TRP B 20 18.681 4.690 -10.021 1.00 0.79 C ATOM 637 CD1 TRP B 20 18.292 5.664 -10.860 1.00 0.83 C ATOM 638 CD2 TRP B 20 19.927 4.919 -9.605 1.00 0.91 C ATOM 639 NE1 TRP B 20 19.349 6.470 -10.917 1.00 0.94 N ATOM 640 CE2 TRP B 20 20.410 6.084 -10.167 1.00 1.00 C ATOM 641 CE3 TRP B 20 20.721 4.193 -8.736 1.00 0.99 C ATOM 642 CZ2 TRP B 20 21.681 6.524 -9.861 1.00 1.14 C ATOM 643 CZ3 TRP B 20 21.993 4.637 -8.430 1.00 1.15 C ATOM 644 CH2 TRP B 20 22.471 5.801 -8.994 1.00 1.23 C ATOM 0 H TRP B 20 16.008 1.875 -9.855 1.00 0.50 H new ATOM 0 HA TRP B 20 18.369 2.621 -11.475 1.00 0.56 H new ATOM 0 HB2 TRP B 20 16.758 3.844 -9.545 1.00 0.63 H new ATOM 0 HB3 TRP B 20 18.068 3.238 -8.552 1.00 0.63 H new ATOM 0 HD1 TRP B 20 17.345 5.768 -11.368 1.00 0.83 H new ATOM 0 HE1 TRP B 20 19.360 7.318 -11.484 1.00 0.94 H new ATOM 0 HE3 TRP B 20 20.347 3.280 -8.297 1.00 0.99 H new ATOM 0 HZ2 TRP B 20 22.057 7.436 -10.301 1.00 1.14 H new ATOM 0 HZ3 TRP B 20 22.613 4.073 -7.749 1.00 1.15 H new ATOM 0 HH2 TRP B 20 23.466 6.146 -8.756 1.00 1.23 H new ATOM 655 N GLU B 21 18.388 0.589 -8.898 1.00 0.25 N ATOM 656 CA GLU B 21 19.255 -0.408 -8.220 1.00 0.41 C ATOM 657 C GLU B 21 19.199 -1.737 -8.956 1.00 0.36 C ATOM 658 O GLU B 21 19.895 -2.674 -8.616 1.00 0.51 O ATOM 659 CB GLU B 21 18.749 -0.608 -6.784 1.00 0.70 C ATOM 660 CG GLU B 21 19.264 0.531 -5.898 1.00 0.91 C ATOM 661 CD GLU B 21 18.402 0.628 -4.636 1.00 1.59 C ATOM 662 OE1 GLU B 21 17.614 -0.283 -4.446 1.00 3.03 O ATOM 663 OE2 GLU B 21 18.584 1.608 -3.932 1.00 2.50 O ATOM 0 H GLU B 21 17.423 0.633 -8.571 1.00 0.25 H new ATOM 0 HA GLU B 21 20.284 -0.047 -8.214 1.00 0.41 H new ATOM 0 HB2 GLU B 21 17.659 -0.629 -6.771 1.00 0.70 H new ATOM 0 HB3 GLU B 21 19.091 -1.568 -6.397 1.00 0.70 H new ATOM 0 HG2 GLU B 21 20.305 0.353 -5.627 1.00 0.91 H new ATOM 0 HG3 GLU B 21 19.234 1.473 -6.445 1.00 0.91 H new ATOM 670 N ALA B 22 18.362 -1.793 -9.955 1.00 0.26 N ATOM 671 CA ALA B 22 18.237 -3.045 -10.736 1.00 0.48 C ATOM 672 C ALA B 22 19.377 -3.140 -11.741 1.00 0.52 C ATOM 673 O ALA B 22 19.839 -4.216 -12.066 1.00 1.00 O ATOM 674 CB ALA B 22 16.903 -3.013 -11.494 1.00 0.56 C ATOM 0 H ALA B 22 17.763 -1.026 -10.260 1.00 0.26 H new ATOM 0 HA ALA B 22 18.276 -3.904 -10.066 1.00 0.48 H new ATOM 0 HB1 ALA B 22 16.793 -3.928 -12.076 1.00 0.56 H new ATOM 0 HB2 ALA B 22 16.082 -2.935 -10.782 1.00 0.56 H new ATOM 0 HB3 ALA B 22 16.886 -2.153 -12.164 1.00 0.56 H new ATOM 680 N GLY B 23 19.815 -2.001 -12.207 1.00 0.41 N ATOM 681 CA GLY B 23 20.929 -1.997 -13.193 1.00 0.66 C ATOM 682 C GLY B 23 21.118 -0.605 -13.799 1.00 0.84 C ATOM 683 O GLY B 23 20.866 -0.400 -14.970 1.00 1.05 O ATOM 0 H GLY B 23 19.453 -1.083 -11.950 1.00 0.41 H new ATOM 0 HA2 GLY B 23 21.851 -2.314 -12.707 1.00 0.66 H new ATOM 0 HA3 GLY B 23 20.722 -2.717 -13.984 1.00 0.66 H new ATOM 687 N VAL B 24 21.559 0.326 -12.991 1.00 0.85 N ATOM 688 CA VAL B 24 21.769 1.709 -13.512 1.00 1.07 C ATOM 689 C VAL B 24 22.520 1.693 -14.840 1.00 1.12 C ATOM 690 O VAL B 24 22.588 2.691 -15.531 1.00 1.33 O ATOM 691 CB VAL B 24 22.610 2.504 -12.501 1.00 1.02 C ATOM 692 CG1 VAL B 24 21.741 3.581 -11.848 1.00 1.61 C ATOM 693 CG2 VAL B 24 23.151 1.566 -11.419 1.00 1.62 C ATOM 0 H VAL B 24 21.780 0.190 -12.005 1.00 0.85 H new ATOM 0 HA VAL B 24 20.791 2.166 -13.661 1.00 1.07 H new ATOM 0 HB VAL B 24 23.445 2.971 -13.023 1.00 1.02 H new ATOM 0 HG11 VAL B 24 22.338 4.145 -11.131 1.00 1.61 H new ATOM 0 HG12 VAL B 24 21.361 4.256 -12.615 1.00 1.61 H new ATOM 0 HG13 VAL B 24 20.904 3.110 -11.333 1.00 1.61 H new ATOM 0 HG21 VAL B 24 23.746 2.137 -10.706 1.00 1.62 H new ATOM 0 HG22 VAL B 24 22.319 1.092 -10.899 1.00 1.62 H new ATOM 0 HG23 VAL B 24 23.774 0.800 -11.880 1.00 1.62 H new ATOM 703 N ASP B 25 23.066 0.565 -15.167 1.00 1.05 N ATOM 704 CA ASP B 25 23.820 0.451 -16.442 1.00 1.26 C ATOM 705 C ASP B 25 22.992 0.972 -17.615 1.00 1.40 C ATOM 706 O ASP B 25 21.886 0.480 -17.760 1.00 2.33 O ATOM 707 CB ASP B 25 24.146 -1.030 -16.682 1.00 1.29 C ATOM 708 CG ASP B 25 23.958 -1.363 -18.162 1.00 3.06 C ATOM 709 OD1 ASP B 25 22.829 -1.666 -18.510 1.00 4.09 O ATOM 710 OD2 ASP B 25 24.955 -1.296 -18.861 1.00 4.00 O ATOM 711 OXT ASP B 25 23.514 1.833 -18.305 1.00 2.79 O ATOM 0 H ASP B 25 23.025 -0.287 -14.608 1.00 1.05 H new ATOM 0 HA ASP B 25 24.731 1.046 -16.370 1.00 1.26 H new ATOM 0 HB2 ASP B 25 25.172 -1.241 -16.379 1.00 1.29 H new ATOM 0 HB3 ASP B 25 23.498 -1.659 -16.072 1.00 1.29 H new TER 716 ASP B 25