USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 243 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: A 8 CYS SG : rot 173:sc= -34.7! USER MOD Set 1.2: A 26 CYS SG : rot -107:sc= -17.2! USER MOD Single : A 1 THR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -3.35! K(o=-3.4!,f=-2.4) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.942 -1.859 -9.638 1.00 1.00 N ATOM 2 CA THR A 1 -2.624 -1.365 -9.989 1.00 1.00 C ATOM 3 C THR A 1 -1.797 -1.106 -8.729 1.00 1.00 C ATOM 4 O THR A 1 -0.721 -1.679 -8.559 1.00 1.00 O ATOM 5 CB THR A 1 -2.802 -0.122 -10.864 1.00 1.00 C ATOM 6 OG1 THR A 1 -3.282 -0.635 -12.104 1.00 1.00 O ATOM 7 CG2 THR A 1 -1.467 0.533 -11.224 1.00 1.00 C ATOM 0 H1 THR A 1 -4.491 -2.030 -10.505 1.00 1.00 H new ATOM 0 H2 THR A 1 -3.849 -2.748 -9.106 1.00 1.00 H new ATOM 0 H3 THR A 1 -4.432 -1.154 -9.051 1.00 1.00 H new ATOM 0 HA THR A 1 -2.065 -2.106 -10.560 1.00 1.00 H new ATOM 0 HB THR A 1 -3.434 0.599 -10.347 1.00 1.00 H new ATOM 0 HG1 THR A 1 -3.426 0.105 -12.730 1.00 1.00 H new ATOM 0 HG21 THR A 1 -1.648 1.410 -11.845 1.00 1.00 H new ATOM 0 HG22 THR A 1 -0.952 0.834 -10.312 1.00 1.00 H new ATOM 0 HG23 THR A 1 -0.849 -0.178 -11.772 1.00 1.00 H new ATOM 15 N VAL A 2 -2.330 -0.246 -7.875 1.00 1.00 N ATOM 16 CA VAL A 2 -1.656 0.091 -6.634 1.00 1.00 C ATOM 17 C VAL A 2 -2.280 -0.703 -5.485 1.00 1.00 C ATOM 18 O VAL A 2 -1.823 -0.615 -4.346 1.00 1.00 O ATOM 19 CB VAL A 2 -1.705 1.604 -6.410 1.00 1.00 C ATOM 20 CG1 VAL A 2 -0.824 2.010 -5.227 1.00 1.00 C ATOM 21 CG2 VAL A 2 -1.304 2.358 -7.678 1.00 1.00 C ATOM 0 H VAL A 2 -3.222 0.228 -8.018 1.00 1.00 H new ATOM 0 HA VAL A 2 -0.603 -0.186 -6.684 1.00 1.00 H new ATOM 0 HB VAL A 2 -2.733 1.876 -6.171 1.00 1.00 H new ATOM 0 HG11 VAL A 2 -0.876 3.090 -5.088 1.00 1.00 H new ATOM 0 HG12 VAL A 2 -1.175 1.511 -4.324 1.00 1.00 H new ATOM 0 HG13 VAL A 2 0.208 1.719 -5.425 1.00 1.00 H new ATOM 0 HG21 VAL A 2 -1.347 3.431 -7.492 1.00 1.00 H new ATOM 0 HG22 VAL A 2 -0.289 2.079 -7.961 1.00 1.00 H new ATOM 0 HG23 VAL A 2 -1.990 2.102 -8.486 1.00 1.00 H new ATOM 31 N CYS A 3 -3.315 -1.458 -5.823 1.00 1.00 N ATOM 32 CA CYS A 3 -4.004 -2.268 -4.835 1.00 1.00 C ATOM 33 C CYS A 3 -4.161 -3.681 -5.397 1.00 1.00 C ATOM 34 O CYS A 3 -4.323 -3.860 -6.603 1.00 1.00 O ATOM 35 CB CYS A 3 -5.352 -1.656 -4.442 1.00 1.00 C ATOM 36 SG CYS A 3 -6.621 -2.866 -3.918 1.00 1.00 S ATOM 0 H CYS A 3 -3.693 -1.525 -6.768 1.00 1.00 H new ATOM 0 HA CYS A 3 -3.416 -2.307 -3.918 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.190 -0.946 -3.631 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -5.738 -1.089 -5.289 1.00 1.00 H new ATOM 41 N ASN A 4 -4.108 -4.651 -4.496 1.00 1.00 N ATOM 42 CA ASN A 4 -4.243 -6.045 -4.885 1.00 1.00 C ATOM 43 C ASN A 4 -5.693 -6.319 -5.290 1.00 1.00 C ATOM 44 O ASN A 4 -6.528 -6.637 -4.445 1.00 1.00 O ATOM 45 CB ASN A 4 -3.891 -6.978 -3.727 1.00 1.00 C ATOM 46 CG ASN A 4 -4.481 -6.468 -2.412 1.00 1.00 C ATOM 47 OD1 ASN A 4 -3.860 -5.725 -1.668 1.00 1.00 O ATOM 48 ND2 ASN A 4 -5.714 -6.905 -2.166 1.00 1.00 N ATOM 0 H ASN A 4 -3.973 -4.499 -3.496 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.562 -6.230 -5.715 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.268 -7.979 -3.935 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -2.808 -7.058 -3.637 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -6.196 -6.620 -1.313 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -6.177 -7.525 -2.830 1.00 1.00 H new ATOM 55 N LEU A 5 -5.949 -6.184 -6.583 1.00 1.00 N ATOM 56 CA LEU A 5 -7.283 -6.413 -7.111 1.00 1.00 C ATOM 57 C LEU A 5 -7.655 -7.887 -6.924 1.00 1.00 C ATOM 58 O LEU A 5 -8.809 -8.210 -6.648 1.00 1.00 O ATOM 59 CB LEU A 5 -7.378 -5.934 -8.560 1.00 1.00 C ATOM 60 CG LEU A 5 -8.559 -6.473 -9.369 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.839 -5.589 -10.585 1.00 1.00 C ATOM 62 CD2 LEU A 5 -8.334 -7.935 -9.762 1.00 1.00 C ATOM 0 H LEU A 5 -5.254 -5.919 -7.281 1.00 1.00 H new ATOM 0 HA LEU A 5 -8.016 -5.825 -6.558 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -7.431 -4.845 -8.559 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -6.456 -6.208 -9.073 1.00 1.00 H new ATOM 0 HG LEU A 5 -9.447 -6.443 -8.738 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -9.683 -5.994 -11.143 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -9.075 -4.578 -10.253 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -7.958 -5.564 -11.227 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -9.189 -8.293 -10.336 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -7.431 -8.014 -10.367 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -8.222 -8.540 -8.863 1.00 1.00 H new ATOM 74 N ARG A 6 -6.654 -8.741 -7.081 1.00 1.00 N ATOM 75 CA ARG A 6 -6.859 -10.171 -6.935 1.00 1.00 C ATOM 76 C ARG A 6 -7.478 -10.481 -5.570 1.00 1.00 C ATOM 77 O ARG A 6 -8.528 -11.113 -5.489 1.00 1.00 O ATOM 78 CB ARG A 6 -5.542 -10.935 -7.077 1.00 1.00 C ATOM 79 CG ARG A 6 -5.413 -11.551 -8.472 1.00 1.00 C ATOM 80 CD ARG A 6 -4.767 -10.567 -9.447 1.00 1.00 C ATOM 81 NE ARG A 6 -4.957 -11.036 -10.838 1.00 1.00 N ATOM 82 CZ ARG A 6 -4.110 -11.872 -11.478 1.00 1.00 C ATOM 83 NH1 ARG A 6 -3.008 -12.339 -10.855 1.00 1.00 N ATOM 84 NH2 ARG A 6 -4.377 -12.225 -12.721 1.00 1.00 N ATOM 0 H ARG A 6 -5.698 -8.469 -7.308 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.537 -10.491 -7.726 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -4.705 -10.261 -6.894 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.490 -11.720 -6.323 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -4.815 -12.461 -8.418 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.398 -11.839 -8.839 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -5.208 -9.578 -9.324 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -3.703 -10.471 -9.229 1.00 1.00 H new ATOM 0 HE ARG A 6 -5.779 -10.708 -11.345 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.809 -12.061 -9.894 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -2.374 -12.970 -11.345 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -5.212 -11.868 -13.184 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.748 -12.855 -13.218 1.00 1.00 H new ATOM 97 N ARG A 7 -6.797 -10.020 -4.531 1.00 1.00 N ATOM 98 CA ARG A 7 -7.265 -10.240 -3.172 1.00 1.00 C ATOM 99 C ARG A 7 -8.523 -9.410 -2.903 1.00 1.00 C ATOM 100 O ARG A 7 -9.401 -9.832 -2.153 1.00 1.00 O ATOM 101 CB ARG A 7 -6.188 -9.868 -2.152 1.00 1.00 C ATOM 102 CG ARG A 7 -5.551 -11.121 -1.547 1.00 1.00 C ATOM 103 CD ARG A 7 -5.782 -11.179 -0.038 1.00 1.00 C ATOM 104 NE ARG A 7 -5.805 -12.587 0.414 1.00 1.00 N ATOM 105 CZ ARG A 7 -4.700 -13.306 0.704 1.00 1.00 C ATOM 106 NH1 ARG A 7 -3.473 -12.757 0.590 1.00 1.00 N ATOM 107 NH2 ARG A 7 -4.837 -14.559 1.101 1.00 1.00 N ATOM 0 H ARG A 7 -5.925 -9.495 -4.602 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.496 -11.300 -3.068 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.421 -9.261 -2.633 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.626 -9.260 -1.361 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -5.971 -12.010 -2.017 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -4.481 -11.126 -1.755 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -4.993 -10.634 0.481 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -6.724 -10.692 0.213 1.00 1.00 H new ATOM 0 HE ARG A 7 -6.712 -13.043 0.513 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -3.374 -11.790 0.282 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -2.645 -13.309 0.812 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -5.767 -14.969 1.184 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -4.012 -15.116 1.324 1.00 1.00 H new ATOM 120 N CYS A 8 -8.567 -8.243 -3.529 1.00 1.00 N ATOM 121 CA CYS A 8 -9.700 -7.349 -3.367 1.00 1.00 C ATOM 122 C CYS A 8 -10.932 -8.018 -3.983 1.00 1.00 C ATOM 123 O CYS A 8 -12.017 -7.989 -3.400 1.00 1.00 O ATOM 124 CB CYS A 8 -9.430 -5.975 -3.981 1.00 1.00 C ATOM 125 SG CYS A 8 -8.989 -4.668 -2.777 1.00 1.00 S ATOM 0 H CYS A 8 -7.836 -7.896 -4.150 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.876 -7.171 -2.306 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -8.621 -6.069 -4.706 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -10.316 -5.658 -4.531 1.00 1.00 H new ATOM 0 HG CYS A 8 -8.648 -3.588 -3.415 1.00 1.00 H new ATOM 130 N GLN A 9 -10.723 -8.606 -5.151 1.00 1.00 N ATOM 131 CA GLN A 9 -11.802 -9.280 -5.853 1.00 1.00 C ATOM 132 C GLN A 9 -12.315 -10.463 -5.026 1.00 1.00 C ATOM 133 O GLN A 9 -13.523 -10.672 -4.920 1.00 1.00 O ATOM 134 CB GLN A 9 -11.351 -9.739 -7.242 1.00 1.00 C ATOM 135 CG GLN A 9 -11.123 -11.250 -7.273 1.00 1.00 C ATOM 136 CD GLN A 9 -10.615 -11.701 -8.644 1.00 1.00 C ATOM 137 OE1 GLN A 9 -9.492 -12.149 -8.803 1.00 1.00 O ATOM 138 NE2 GLN A 9 -11.505 -11.555 -9.623 1.00 1.00 N ATOM 0 H GLN A 9 -9.822 -8.630 -5.629 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.620 -8.572 -5.988 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -12.104 -9.466 -7.981 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -10.431 -9.223 -7.518 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.402 -11.528 -6.505 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -12.054 -11.767 -7.038 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -12.429 -11.173 -9.420 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.263 -11.825 -10.576 1.00 1.00 H new ATOM 147 N LEU A 10 -11.373 -11.201 -4.461 1.00 1.00 N ATOM 148 CA LEU A 10 -11.715 -12.355 -3.647 1.00 1.00 C ATOM 149 C LEU A 10 -12.403 -11.883 -2.364 1.00 1.00 C ATOM 150 O LEU A 10 -13.217 -12.606 -1.790 1.00 1.00 O ATOM 151 CB LEU A 10 -10.476 -13.221 -3.398 1.00 1.00 C ATOM 152 CG LEU A 10 -9.809 -13.057 -2.030 1.00 1.00 C ATOM 153 CD1 LEU A 10 -10.724 -13.555 -0.910 1.00 1.00 C ATOM 154 CD2 LEU A 10 -8.444 -13.747 -2.001 1.00 1.00 C ATOM 0 H LEU A 10 -10.373 -11.023 -4.550 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.424 -12.995 -4.172 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -10.757 -14.267 -3.520 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -9.739 -12.997 -4.169 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.639 -11.994 -1.859 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -10.226 -13.427 0.051 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -11.652 -12.983 -0.917 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -10.947 -14.611 -1.065 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -7.991 -13.616 -1.018 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -8.570 -14.811 -2.204 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -7.798 -13.307 -2.760 1.00 1.00 H new ATOM 166 N SER A 11 -12.052 -10.674 -1.952 1.00 1.00 N ATOM 167 CA SER A 11 -12.626 -10.098 -0.749 1.00 1.00 C ATOM 168 C SER A 11 -14.122 -9.851 -0.951 1.00 1.00 C ATOM 169 O SER A 11 -14.933 -10.189 -0.089 1.00 1.00 O ATOM 170 CB SER A 11 -11.918 -8.795 -0.371 1.00 1.00 C ATOM 171 OG SER A 11 -12.549 -8.144 0.726 1.00 1.00 O ATOM 0 H SER A 11 -11.377 -10.077 -2.430 1.00 1.00 H new ATOM 0 HA SER A 11 -12.488 -10.805 0.069 1.00 1.00 H new ATOM 0 HB2 SER A 11 -10.879 -9.007 -0.118 1.00 1.00 H new ATOM 0 HB3 SER A 11 -11.906 -8.126 -1.231 1.00 1.00 H new ATOM 0 HG SER A 11 -12.067 -7.318 0.937 1.00 1.00 H new ATOM 177 N CYS A 12 -14.444 -9.259 -2.090 1.00 1.00 N ATOM 178 CA CYS A 12 -15.829 -8.962 -2.415 1.00 1.00 C ATOM 179 C CYS A 12 -16.550 -10.282 -2.696 1.00 1.00 C ATOM 180 O CYS A 12 -17.682 -10.481 -2.255 1.00 1.00 O ATOM 181 CB CYS A 12 -15.939 -7.991 -3.592 1.00 1.00 C ATOM 182 SG CYS A 12 -15.205 -6.340 -3.296 1.00 1.00 S ATOM 0 H CYS A 12 -13.769 -8.976 -2.801 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.303 -8.462 -1.571 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.455 -8.438 -4.460 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.992 -7.865 -3.844 1.00 1.00 H new ATOM 187 N ARG A 13 -15.865 -11.150 -3.427 1.00 1.00 N ATOM 188 CA ARG A 13 -16.428 -12.445 -3.771 1.00 1.00 C ATOM 189 C ARG A 13 -17.073 -13.088 -2.541 1.00 1.00 C ATOM 190 O ARG A 13 -17.979 -13.911 -2.669 1.00 1.00 O ATOM 191 CB ARG A 13 -15.352 -13.383 -4.320 1.00 1.00 C ATOM 192 CG ARG A 13 -15.975 -14.495 -5.168 1.00 1.00 C ATOM 193 CD ARG A 13 -15.078 -14.848 -6.355 1.00 1.00 C ATOM 194 NE ARG A 13 -15.899 -15.355 -7.477 1.00 1.00 N ATOM 195 CZ ARG A 13 -16.271 -16.643 -7.621 1.00 1.00 C ATOM 196 NH1 ARG A 13 -15.897 -17.570 -6.714 1.00 1.00 N ATOM 197 NH2 ARG A 13 -17.006 -16.984 -8.664 1.00 1.00 N ATOM 0 H ARG A 13 -14.927 -10.982 -3.790 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.184 -12.284 -4.540 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.643 -12.816 -4.922 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.791 -13.821 -3.495 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -16.135 -15.380 -4.552 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -16.953 -14.177 -5.529 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -14.518 -13.968 -6.672 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -14.348 -15.601 -6.058 1.00 1.00 H new ATOM 0 HE ARG A 13 -16.203 -14.688 -8.186 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -15.329 -17.298 -5.912 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -16.183 -18.542 -6.831 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -17.283 -16.277 -9.345 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -17.296 -17.954 -8.788 1.00 1.00 H new ATOM 210 N SER A 14 -16.582 -12.687 -1.378 1.00 1.00 N ATOM 211 CA SER A 14 -17.101 -13.212 -0.127 1.00 1.00 C ATOM 212 C SER A 14 -18.625 -13.074 -0.092 1.00 1.00 C ATOM 213 O SER A 14 -19.320 -13.957 0.399 1.00 1.00 O ATOM 214 CB SER A 14 -16.476 -12.498 1.069 1.00 1.00 C ATOM 215 OG SER A 14 -16.441 -13.328 2.227 1.00 1.00 O ATOM 0 H SER A 14 -15.831 -12.005 -1.276 1.00 1.00 H new ATOM 0 HA SER A 14 -16.838 -14.268 -0.064 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.463 -12.186 0.816 1.00 1.00 H new ATOM 0 HB3 SER A 14 -17.043 -11.593 1.288 1.00 1.00 H new ATOM 0 HG SER A 14 -16.033 -12.836 2.970 1.00 1.00 H new ATOM 221 N LEU A 15 -19.096 -11.955 -0.623 1.00 1.00 N ATOM 222 CA LEU A 15 -20.525 -11.688 -0.657 1.00 1.00 C ATOM 223 C LEU A 15 -21.166 -12.516 -1.773 1.00 1.00 C ATOM 224 O LEU A 15 -22.365 -12.789 -1.739 1.00 1.00 O ATOM 225 CB LEU A 15 -20.786 -10.186 -0.776 1.00 1.00 C ATOM 226 CG LEU A 15 -21.204 -9.473 0.508 1.00 1.00 C ATOM 227 CD1 LEU A 15 -22.531 -10.021 1.033 1.00 1.00 C ATOM 228 CD2 LEU A 15 -20.095 -9.550 1.558 1.00 1.00 C ATOM 0 H LEU A 15 -18.515 -11.224 -1.033 1.00 1.00 H new ATOM 0 HA LEU A 15 -20.994 -11.995 0.278 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.882 -9.710 -1.154 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.564 -10.031 -1.523 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.362 -8.419 0.280 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -22.805 -9.496 1.948 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -23.308 -9.873 0.283 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -22.427 -11.086 1.243 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -20.415 -9.035 2.464 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -19.885 -10.594 1.789 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -19.194 -9.075 1.171 1.00 1.00 H new ATOM 240 N GLY A 16 -20.339 -12.889 -2.739 1.00 1.00 N ATOM 241 CA GLY A 16 -20.812 -13.679 -3.863 1.00 1.00 C ATOM 242 C GLY A 16 -20.629 -12.921 -5.180 1.00 1.00 C ATOM 243 O GLY A 16 -20.358 -13.527 -6.216 1.00 1.00 O ATOM 0 H GLY A 16 -19.346 -12.659 -2.766 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.268 -14.623 -3.904 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -21.865 -13.924 -3.723 1.00 1.00 H new ATOM 247 N LEU A 17 -20.783 -11.609 -5.097 1.00 1.00 N ATOM 248 CA LEU A 17 -20.640 -10.761 -6.269 1.00 1.00 C ATOM 249 C LEU A 17 -19.172 -10.735 -6.696 1.00 1.00 C ATOM 250 O LEU A 17 -18.371 -11.544 -6.228 1.00 1.00 O ATOM 251 CB LEU A 17 -21.229 -9.374 -6.003 1.00 1.00 C ATOM 252 CG LEU A 17 -20.422 -8.473 -5.066 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.814 -7.004 -5.248 1.00 1.00 C ATOM 254 CD2 LEU A 17 -20.563 -8.928 -3.612 1.00 1.00 C ATOM 0 H LEU A 17 -21.006 -11.111 -4.235 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.209 -11.167 -7.105 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.345 -8.861 -6.958 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.228 -9.499 -5.584 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.368 -8.561 -5.330 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.226 -6.384 -4.571 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.621 -6.701 -6.277 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.874 -6.880 -5.026 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.980 -8.271 -2.967 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -21.612 -8.887 -3.318 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -20.198 -9.950 -3.514 1.00 1.00 H new ATOM 266 N LEU A 18 -18.863 -9.799 -7.582 1.00 1.00 N ATOM 267 CA LEU A 18 -17.504 -9.657 -8.077 1.00 1.00 C ATOM 268 C LEU A 18 -16.865 -8.415 -7.452 1.00 1.00 C ATOM 269 O LEU A 18 -17.567 -7.486 -7.056 1.00 1.00 O ATOM 270 CB LEU A 18 -17.490 -9.653 -9.607 1.00 1.00 C ATOM 271 CG LEU A 18 -17.572 -8.278 -10.275 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.328 -8.006 -11.123 1.00 1.00 C ATOM 273 CD2 LEU A 18 -18.861 -8.139 -11.086 1.00 1.00 C ATOM 0 H LEU A 18 -19.530 -9.132 -7.970 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.898 -10.512 -7.778 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.577 -10.145 -9.944 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.326 -10.257 -9.960 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.601 -7.519 -9.493 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.411 -7.023 -11.587 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.442 -8.034 -10.489 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -16.243 -8.767 -11.899 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -18.894 -7.153 -11.550 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -18.888 -8.906 -11.860 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.721 -8.259 -10.426 1.00 1.00 H new ATOM 285 N GLY A 19 -15.542 -8.439 -7.387 1.00 1.00 N ATOM 286 CA GLY A 19 -14.802 -7.326 -6.816 1.00 1.00 C ATOM 287 C GLY A 19 -13.734 -6.824 -7.790 1.00 1.00 C ATOM 288 O GLY A 19 -13.143 -7.610 -8.529 1.00 1.00 O ATOM 0 H GLY A 19 -14.964 -9.211 -7.720 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.488 -6.515 -6.572 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.332 -7.637 -5.883 1.00 1.00 H new ATOM 292 N LYS A 20 -13.520 -5.517 -7.760 1.00 1.00 N ATOM 293 CA LYS A 20 -12.533 -4.899 -8.631 1.00 1.00 C ATOM 294 C LYS A 20 -11.839 -3.759 -7.882 1.00 1.00 C ATOM 295 O LYS A 20 -12.493 -2.819 -7.433 1.00 1.00 O ATOM 296 CB LYS A 20 -13.179 -4.466 -9.949 1.00 1.00 C ATOM 297 CG LYS A 20 -12.429 -5.052 -11.146 1.00 1.00 C ATOM 298 CD LYS A 20 -12.783 -6.526 -11.348 1.00 1.00 C ATOM 299 CE LYS A 20 -13.427 -6.753 -12.717 1.00 1.00 C ATOM 300 NZ LYS A 20 -12.869 -7.963 -13.360 1.00 1.00 N ATOM 0 H LYS A 20 -14.013 -4.868 -7.146 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.760 -5.618 -8.902 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -14.219 -4.791 -9.972 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -13.184 -3.378 -10.016 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -12.676 -4.489 -12.046 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -11.355 -4.950 -10.992 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -11.883 -7.135 -11.260 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -13.466 -6.851 -10.563 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -14.506 -6.859 -12.604 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -13.257 -5.885 -13.354 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -13.318 -8.101 -14.288 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -11.843 -7.848 -13.485 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -13.054 -8.792 -12.759 1.00 1.00 H new ATOM 313 N CYS A 21 -10.526 -3.881 -7.771 1.00 1.00 N ATOM 314 CA CYS A 21 -9.737 -2.872 -7.083 1.00 1.00 C ATOM 315 C CYS A 21 -9.146 -1.929 -8.134 1.00 1.00 C ATOM 316 O CYS A 21 -8.308 -2.335 -8.936 1.00 1.00 O ATOM 317 CB CYS A 21 -8.653 -3.502 -6.207 1.00 1.00 C ATOM 318 SG CYS A 21 -7.955 -2.392 -4.933 1.00 1.00 S ATOM 0 H CYS A 21 -9.987 -4.662 -8.145 1.00 1.00 H new ATOM 0 HA CYS A 21 -10.375 -2.306 -6.405 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -9.069 -4.381 -5.714 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.843 -3.850 -6.849 1.00 1.00 H new ATOM 323 N ILE A 22 -9.606 -0.687 -8.093 1.00 1.00 N ATOM 324 CA ILE A 22 -9.132 0.315 -9.029 1.00 1.00 C ATOM 325 C ILE A 22 -8.131 1.231 -8.323 1.00 1.00 C ATOM 326 O ILE A 22 -8.390 1.710 -7.222 1.00 1.00 O ATOM 327 CB ILE A 22 -10.312 1.060 -9.656 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.488 0.115 -9.910 1.00 1.00 C ATOM 329 CG2 ILE A 22 -9.883 1.797 -10.925 1.00 1.00 C ATOM 330 CD1 ILE A 22 -11.052 -1.080 -10.754 1.00 1.00 C ATOM 0 H ILE A 22 -10.302 -0.353 -7.426 1.00 1.00 H new ATOM 0 HA ILE A 22 -8.604 -0.155 -9.859 1.00 1.00 H new ATOM 0 HB ILE A 22 -10.655 1.813 -8.947 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -11.892 -0.234 -8.959 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -12.289 0.652 -10.419 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -10.741 2.318 -11.351 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -9.104 2.519 -10.681 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -9.498 1.080 -11.650 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -11.905 -1.738 -10.921 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -10.671 -0.729 -11.713 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -10.268 -1.628 -10.231 1.00 1.00 H new ATOM 342 N GLY A 23 -7.005 1.445 -8.990 1.00 1.00 N ATOM 343 CA GLY A 23 -5.962 2.295 -8.440 1.00 1.00 C ATOM 344 C GLY A 23 -5.456 1.750 -7.105 1.00 1.00 C ATOM 345 O GLY A 23 -4.516 0.957 -7.070 1.00 1.00 O ATOM 0 H GLY A 23 -6.793 1.045 -9.904 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.134 2.363 -9.146 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.347 3.305 -8.302 1.00 1.00 H new ATOM 349 N VAL A 24 -6.103 2.195 -6.037 1.00 1.00 N ATOM 350 CA VAL A 24 -5.731 1.761 -4.701 1.00 1.00 C ATOM 351 C VAL A 24 -6.986 1.667 -3.832 1.00 1.00 C ATOM 352 O VAL A 24 -6.970 2.061 -2.667 1.00 1.00 O ATOM 353 CB VAL A 24 -4.670 2.701 -4.122 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.320 3.933 -3.487 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.780 1.970 -3.116 1.00 1.00 C ATOM 0 H VAL A 24 -6.883 2.852 -6.070 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.283 0.768 -4.732 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.037 3.040 -4.942 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.546 4.585 -3.083 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -5.892 4.473 -4.242 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -5.986 3.619 -2.683 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -3.035 2.660 -2.720 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.392 1.589 -2.299 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.277 1.139 -3.611 1.00 1.00 H new ATOM 365 N LYS A 25 -8.046 1.143 -4.433 1.00 1.00 N ATOM 366 CA LYS A 25 -9.306 0.992 -3.727 1.00 1.00 C ATOM 367 C LYS A 25 -10.041 -0.234 -4.263 1.00 1.00 C ATOM 368 O LYS A 25 -10.162 -0.414 -5.473 1.00 1.00 O ATOM 369 CB LYS A 25 -10.125 2.283 -3.812 1.00 1.00 C ATOM 370 CG LYS A 25 -9.972 3.114 -2.537 1.00 1.00 C ATOM 371 CD LYS A 25 -9.901 4.608 -2.863 1.00 1.00 C ATOM 372 CE LYS A 25 -11.261 5.131 -3.332 1.00 1.00 C ATOM 373 NZ LYS A 25 -11.351 6.593 -3.129 1.00 1.00 N ATOM 0 H LYS A 25 -8.057 0.818 -5.400 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.129 0.821 -2.665 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -9.800 2.868 -4.673 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.176 2.041 -3.969 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -10.813 2.923 -1.871 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -9.070 2.810 -2.006 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -9.579 5.162 -1.981 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -9.154 4.780 -3.638 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -11.404 4.895 -4.386 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -12.059 4.632 -2.782 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -12.280 6.932 -3.452 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -11.235 6.811 -2.119 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -10.601 7.066 -3.673 1.00 1.00 H new ATOM 386 N CYS A 26 -10.514 -1.052 -3.333 1.00 1.00 N ATOM 387 CA CYS A 26 -11.233 -2.261 -3.697 1.00 1.00 C ATOM 388 C CYS A 26 -12.683 -1.882 -4.003 1.00 1.00 C ATOM 389 O CYS A 26 -13.247 -0.999 -3.363 1.00 1.00 O ATOM 390 CB CYS A 26 -11.142 -3.326 -2.600 1.00 1.00 C ATOM 391 SG CYS A 26 -9.456 -3.613 -1.950 1.00 1.00 S ATOM 0 H CYS A 26 -10.413 -0.901 -2.329 1.00 1.00 H new ATOM 0 HA CYS A 26 -10.778 -2.705 -4.583 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -11.790 -3.033 -1.774 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.530 -4.266 -2.992 1.00 1.00 H new ATOM 0 HG CYS A 26 -9.011 -4.754 -2.387 1.00 1.00 H new ATOM 396 N GLU A 27 -13.246 -2.573 -4.985 1.00 1.00 N ATOM 397 CA GLU A 27 -14.618 -2.321 -5.386 1.00 1.00 C ATOM 398 C GLU A 27 -15.407 -3.632 -5.437 1.00 1.00 C ATOM 399 O GLU A 27 -14.821 -4.710 -5.526 1.00 1.00 O ATOM 400 CB GLU A 27 -14.674 -1.596 -6.732 1.00 1.00 C ATOM 401 CG GLU A 27 -15.942 -0.752 -6.850 1.00 1.00 C ATOM 402 CD GLU A 27 -15.777 0.341 -7.906 1.00 1.00 C ATOM 403 OE1 GLU A 27 -14.886 0.245 -8.763 1.00 1.00 O ATOM 404 OE2 GLU A 27 -16.612 1.319 -7.813 1.00 1.00 O ATOM 0 H GLU A 27 -12.775 -3.307 -5.514 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.078 -1.671 -4.642 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -13.797 -0.958 -6.842 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -14.641 -2.324 -7.542 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -16.785 -1.391 -7.112 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -16.173 -0.299 -5.886 1.00 1.00 H new ATOM 412 N CYS A 28 -16.724 -3.498 -5.376 1.00 1.00 N ATOM 413 CA CYS A 28 -17.598 -4.655 -5.415 1.00 1.00 C ATOM 414 C CYS A 28 -18.824 -4.306 -6.257 1.00 1.00 C ATOM 415 O CYS A 28 -19.475 -3.288 -6.021 1.00 1.00 O ATOM 416 CB CYS A 28 -17.984 -5.120 -4.008 1.00 1.00 C ATOM 417 SG CYS A 28 -16.572 -5.399 -2.878 1.00 1.00 S ATOM 0 H CYS A 28 -17.207 -2.603 -5.300 1.00 1.00 H new ATOM 0 HA CYS A 28 -17.073 -5.493 -5.873 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -18.646 -4.376 -3.564 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.554 -6.045 -4.090 1.00 1.00 H new ATOM 422 N VAL A 29 -19.107 -5.169 -7.223 1.00 1.00 N ATOM 423 CA VAL A 29 -20.246 -4.964 -8.101 1.00 1.00 C ATOM 424 C VAL A 29 -20.826 -6.321 -8.503 1.00 1.00 C ATOM 425 O VAL A 29 -20.103 -7.313 -8.578 1.00 1.00 O ATOM 426 CB VAL A 29 -19.832 -4.112 -9.303 1.00 1.00 C ATOM 427 CG1 VAL A 29 -19.600 -2.657 -8.889 1.00 1.00 C ATOM 428 CG2 VAL A 29 -18.591 -4.692 -9.985 1.00 1.00 C ATOM 0 H VAL A 29 -18.566 -6.012 -7.416 1.00 1.00 H new ATOM 0 HA VAL A 29 -21.033 -4.415 -7.584 1.00 1.00 H new ATOM 0 HB VAL A 29 -20.649 -4.130 -10.024 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -19.307 -2.073 -9.761 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -20.519 -2.247 -8.470 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -18.809 -2.613 -8.141 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -18.318 -4.068 -10.836 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -17.765 -4.719 -9.275 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.805 -5.703 -10.331 1.00 1.00 H new ATOM 438 N LYS A 30 -22.128 -6.322 -8.750 1.00 1.00 N ATOM 439 CA LYS A 30 -22.814 -7.542 -9.142 1.00 1.00 C ATOM 440 C LYS A 30 -22.635 -7.762 -10.646 1.00 1.00 C ATOM 441 O LYS A 30 -22.093 -6.905 -11.341 1.00 1.00 O ATOM 442 CB LYS A 30 -24.276 -7.500 -8.695 1.00 1.00 C ATOM 443 CG LYS A 30 -24.397 -7.000 -7.254 1.00 1.00 C ATOM 444 CD LYS A 30 -24.092 -8.119 -6.258 1.00 1.00 C ATOM 445 CE LYS A 30 -25.334 -8.482 -5.443 1.00 1.00 C ATOM 446 NZ LYS A 30 -26.271 -9.287 -6.257 1.00 1.00 N ATOM 0 H LYS A 30 -22.726 -5.498 -8.686 1.00 1.00 H new ATOM 0 HA LYS A 30 -22.376 -8.405 -8.640 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -24.844 -6.848 -9.358 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -24.713 -8.495 -8.776 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -23.710 -6.169 -7.095 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -25.403 -6.619 -7.081 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -23.734 -8.999 -6.793 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.292 -7.806 -5.588 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -25.042 -9.041 -4.554 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -25.829 -7.574 -5.100 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -27.109 -9.525 -5.688 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -26.563 -8.740 -7.092 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -25.801 -10.163 -6.563 1.00 1.00 H new ATOM 459 N HIS A 31 -23.104 -8.914 -11.102 1.00 1.00 N ATOM 460 CA HIS A 31 -23.002 -9.257 -12.510 1.00 1.00 C ATOM 461 C HIS A 31 -24.156 -8.612 -13.280 1.00 1.00 C ATOM 462 O HIS A 31 -25.079 -8.064 -12.678 1.00 1.00 O ATOM 463 CB HIS A 31 -22.940 -10.774 -12.696 1.00 1.00 C ATOM 464 CG HIS A 31 -21.611 -11.386 -12.320 1.00 1.00 C ATOM 465 ND1 HIS A 31 -20.740 -11.917 -13.253 1.00 1.00 N ATOM 466 CD2 HIS A 31 -21.017 -11.544 -11.103 1.00 1.00 C ATOM 467 CE1 HIS A 31 -19.670 -12.371 -12.615 1.00 1.00 C ATOM 468 NE2 HIS A 31 -19.845 -12.140 -11.282 1.00 1.00 N ATOM 0 H HIS A 31 -23.555 -9.621 -10.522 1.00 1.00 H new ATOM 0 HA HIS A 31 -22.072 -8.861 -12.918 1.00 1.00 H new ATOM 0 HB2 HIS A 31 -23.724 -11.236 -12.095 1.00 1.00 H new ATOM 0 HB3 HIS A 31 -23.156 -11.011 -13.738 1.00 1.00 H new ATOM 0 HD2 HIS A 31 -21.430 -11.236 -10.154 1.00 1.00 H new ATOM 0 HE1 HIS A 31 -18.811 -12.841 -13.071 1.00 1.00 H new ATOM 0 HE2 HIS A 31 -19.184 -12.385 -10.545 1.00 1.00 H new TER 476 HIS A 31