USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 220 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 3 CYS SG : rot -130:sc= -20.5! USER MOD Set 1.2: A 8 CYS SG : rot -169:sc= -20.6! USER MOD Set 1.3: A 21 CYS SG : rot -159:sc= -28.6! USER MOD Set 1.4: A 26 CYS SG : rot -119:sc= -34.7! USER MOD Single : A 4 ASN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 9 GLN : amide:sc= -2.66 X(o=-2.7,f=-2.4!) 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 ----------------------------------------------------------------- ATOM 31 N CYS A 3 -2.742 -2.186 -4.040 1.00 1.00 N ATOM 32 CA CYS A 3 -4.008 -2.810 -3.697 1.00 1.00 C ATOM 33 C CYS A 3 -4.073 -4.175 -4.386 1.00 1.00 C ATOM 34 O CYS A 3 -4.059 -4.256 -5.613 1.00 1.00 O ATOM 35 CB CYS A 3 -5.196 -1.923 -4.074 1.00 1.00 C ATOM 36 SG CYS A 3 -6.678 -2.830 -4.649 1.00 1.00 S ATOM 0 HA CYS A 3 -4.069 -2.946 -2.617 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -5.470 -1.319 -3.209 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -4.882 -1.233 -4.858 1.00 1.00 H new ATOM 0 HG CYS A 3 -7.101 -2.309 -5.762 1.00 1.00 H new ATOM 41 N ASN A 4 -4.143 -5.213 -3.566 1.00 1.00 N ATOM 42 CA ASN A 4 -4.210 -6.570 -4.080 1.00 1.00 C ATOM 43 C ASN A 4 -5.569 -6.791 -4.749 1.00 1.00 C ATOM 44 O ASN A 4 -6.557 -7.076 -4.074 1.00 1.00 O ATOM 45 CB ASN A 4 -4.065 -7.595 -2.954 1.00 1.00 C ATOM 46 CG ASN A 4 -2.600 -7.755 -2.543 1.00 1.00 C ATOM 47 OD1 ASN A 4 -1.813 -6.824 -2.580 1.00 1.00 O ATOM 48 ND2 ASN A 4 -2.280 -8.985 -2.151 1.00 1.00 N ATOM 0 H ASN A 4 -4.155 -5.141 -2.549 1.00 1.00 H new ATOM 0 HA ASN A 4 -3.395 -6.701 -4.792 1.00 1.00 H new ATOM 0 HB2 ASN A 4 -4.656 -7.281 -2.093 1.00 1.00 H new ATOM 0 HB3 ASN A 4 -4.462 -8.557 -3.279 1.00 1.00 H new ATOM 0 HD21 ASN A 4 -1.326 -9.195 -1.857 1.00 1.00 H new ATOM 0 HD22 ASN A 4 -2.989 -9.719 -2.144 1.00 1.00 H new ATOM 55 N LEU A 5 -5.574 -6.650 -6.067 1.00 1.00 N ATOM 56 CA LEU A 5 -6.795 -6.830 -6.833 1.00 1.00 C ATOM 57 C LEU A 5 -7.370 -8.219 -6.549 1.00 1.00 C ATOM 58 O LEU A 5 -8.457 -8.341 -5.986 1.00 1.00 O ATOM 59 CB LEU A 5 -6.540 -6.562 -8.318 1.00 1.00 C ATOM 60 CG LEU A 5 -7.474 -7.275 -9.298 1.00 1.00 C ATOM 61 CD1 LEU A 5 -8.229 -6.267 -10.167 1.00 1.00 C ATOM 62 CD2 LEU A 5 -6.708 -8.297 -10.141 1.00 1.00 C ATOM 0 H LEU A 5 -4.752 -6.413 -6.623 1.00 1.00 H new ATOM 0 HA LEU A 5 -7.548 -6.104 -6.526 1.00 1.00 H new ATOM 0 HB2 LEU A 5 -6.615 -5.488 -8.491 1.00 1.00 H new ATOM 0 HB3 LEU A 5 -5.515 -6.851 -8.548 1.00 1.00 H new ATOM 0 HG LEU A 5 -8.218 -7.825 -8.722 1.00 1.00 H new ATOM 0 HD11 LEU A 5 -8.886 -6.800 -10.855 1.00 1.00 H new ATOM 0 HD12 LEU A 5 -8.824 -5.612 -9.531 1.00 1.00 H new ATOM 0 HD13 LEU A 5 -7.516 -5.670 -10.735 1.00 1.00 H new ATOM 0 HD21 LEU A 5 -7.395 -8.789 -10.829 1.00 1.00 H new ATOM 0 HD22 LEU A 5 -5.928 -7.789 -10.708 1.00 1.00 H new ATOM 0 HD23 LEU A 5 -6.254 -9.041 -9.487 1.00 1.00 H new ATOM 74 N ARG A 6 -6.615 -9.231 -6.952 1.00 1.00 N ATOM 75 CA ARG A 6 -7.037 -10.606 -6.747 1.00 1.00 C ATOM 76 C ARG A 6 -7.578 -10.790 -5.328 1.00 1.00 C ATOM 77 O ARG A 6 -8.590 -11.460 -5.128 1.00 1.00 O ATOM 78 CB ARG A 6 -5.876 -11.577 -6.973 1.00 1.00 C ATOM 79 CG ARG A 6 -5.945 -12.200 -8.368 1.00 1.00 C ATOM 80 CD ARG A 6 -4.826 -11.665 -9.264 1.00 1.00 C ATOM 81 NE ARG A 6 -5.190 -11.841 -10.688 1.00 1.00 N ATOM 82 CZ ARG A 6 -4.921 -12.953 -11.406 1.00 1.00 C ATOM 83 NH1 ARG A 6 -4.284 -13.998 -10.837 1.00 1.00 N ATOM 84 NH2 ARG A 6 -5.292 -13.002 -12.672 1.00 1.00 N ATOM 0 H ARG A 6 -5.714 -9.126 -7.419 1.00 1.00 H new ATOM 0 HA ARG A 6 -7.824 -10.823 -7.470 1.00 1.00 H new ATOM 0 HB2 ARG A 6 -4.929 -11.051 -6.852 1.00 1.00 H new ATOM 0 HB3 ARG A 6 -5.903 -12.363 -6.218 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -5.866 -13.284 -8.290 1.00 1.00 H new ATOM 0 HG3 ARG A 6 -6.913 -11.982 -8.820 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -4.652 -10.610 -9.052 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -3.895 -12.190 -9.050 1.00 1.00 H new ATOM 0 HE ARG A 6 -5.674 -11.075 -11.156 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -4.002 -13.952 -9.858 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -4.085 -14.834 -11.386 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -5.774 -12.208 -13.093 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -5.097 -13.834 -13.229 1.00 1.00 H new ATOM 97 N ARG A 7 -6.880 -10.184 -4.379 1.00 1.00 N ATOM 98 CA ARG A 7 -7.278 -10.272 -2.985 1.00 1.00 C ATOM 99 C ARG A 7 -8.560 -9.471 -2.747 1.00 1.00 C ATOM 100 O ARG A 7 -9.474 -9.942 -2.072 1.00 1.00 O ATOM 101 CB ARG A 7 -6.176 -9.744 -2.063 1.00 1.00 C ATOM 102 CG ARG A 7 -6.457 -10.115 -0.605 1.00 1.00 C ATOM 103 CD ARG A 7 -5.295 -9.699 0.299 1.00 1.00 C ATOM 104 NE ARG A 7 -4.482 -10.883 0.656 1.00 1.00 N ATOM 105 CZ ARG A 7 -4.728 -11.677 1.720 1.00 1.00 C ATOM 106 NH1 ARG A 7 -5.768 -11.419 2.542 1.00 1.00 N ATOM 107 NH2 ARG A 7 -3.936 -12.709 1.945 1.00 1.00 N ATOM 0 H ARG A 7 -6.041 -9.630 -4.549 1.00 1.00 H new ATOM 0 HA ARG A 7 -7.455 -11.323 -2.756 1.00 1.00 H new ATOM 0 HB2 ARG A 7 -5.214 -10.155 -2.368 1.00 1.00 H new ATOM 0 HB3 ARG A 7 -6.104 -8.661 -2.159 1.00 1.00 H new ATOM 0 HG2 ARG A 7 -7.374 -9.628 -0.272 1.00 1.00 H new ATOM 0 HG3 ARG A 7 -6.619 -11.190 -0.524 1.00 1.00 H new ATOM 0 HD2 ARG A 7 -4.674 -8.961 -0.209 1.00 1.00 H new ATOM 0 HD3 ARG A 7 -5.678 -9.225 1.203 1.00 1.00 H new ATOM 0 HE ARG A 7 -3.686 -11.114 0.061 1.00 1.00 H new ATOM 0 HH11 ARG A 7 -6.375 -10.619 2.361 1.00 1.00 H new ATOM 0 HH12 ARG A 7 -5.947 -12.024 3.344 1.00 1.00 H new ATOM 0 HH21 ARG A 7 -3.152 -12.896 1.320 1.00 1.00 H new ATOM 0 HH22 ARG A 7 -4.108 -13.319 2.744 1.00 1.00 H new ATOM 120 N CYS A 8 -8.586 -8.274 -3.314 1.00 1.00 N ATOM 121 CA CYS A 8 -9.740 -7.404 -3.172 1.00 1.00 C ATOM 122 C CYS A 8 -10.945 -8.095 -3.814 1.00 1.00 C ATOM 123 O CYS A 8 -12.024 -8.145 -3.225 1.00 1.00 O ATOM 124 CB CYS A 8 -9.485 -6.022 -3.778 1.00 1.00 C ATOM 125 SG CYS A 8 -10.631 -5.551 -5.125 1.00 1.00 S ATOM 0 H CYS A 8 -7.826 -7.886 -3.873 1.00 1.00 H new ATOM 0 HA CYS A 8 -9.941 -7.233 -2.114 1.00 1.00 H new ATOM 0 HB2 CYS A 8 -9.551 -5.276 -2.986 1.00 1.00 H new ATOM 0 HB3 CYS A 8 -8.465 -5.991 -4.161 1.00 1.00 H new ATOM 0 HG CYS A 8 -10.184 -4.486 -5.722 1.00 1.00 H new ATOM 130 N GLN A 9 -10.721 -8.611 -5.014 1.00 1.00 N ATOM 131 CA GLN A 9 -11.774 -9.297 -5.742 1.00 1.00 C ATOM 132 C GLN A 9 -12.333 -10.450 -4.907 1.00 1.00 C ATOM 133 O GLN A 9 -13.510 -10.448 -4.549 1.00 1.00 O ATOM 134 CB GLN A 9 -11.269 -9.796 -7.097 1.00 1.00 C ATOM 135 CG GLN A 9 -11.018 -8.628 -8.053 1.00 1.00 C ATOM 136 CD GLN A 9 -11.350 -9.018 -9.495 1.00 1.00 C ATOM 137 OE1 GLN A 9 -12.483 -9.309 -9.841 1.00 1.00 O ATOM 138 NE2 GLN A 9 -10.302 -9.009 -10.313 1.00 1.00 N ATOM 0 H GLN A 9 -9.825 -8.567 -5.500 1.00 1.00 H new ATOM 0 HA GLN A 9 -12.579 -8.587 -5.931 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -10.348 -10.362 -6.960 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -12.000 -10.477 -7.533 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -11.625 -7.773 -7.755 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.975 -8.317 -7.987 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -9.380 -8.755 -9.958 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -10.420 -9.256 -11.296 1.00 1.00 H new ATOM 147 N LEU A 10 -11.463 -11.407 -4.620 1.00 1.00 N ATOM 148 CA LEU A 10 -11.855 -12.564 -3.833 1.00 1.00 C ATOM 149 C LEU A 10 -12.537 -12.093 -2.547 1.00 1.00 C ATOM 150 O LEU A 10 -13.421 -12.771 -2.026 1.00 1.00 O ATOM 151 CB LEU A 10 -10.653 -13.480 -3.593 1.00 1.00 C ATOM 152 CG LEU A 10 -9.528 -12.899 -2.735 1.00 1.00 C ATOM 153 CD1 LEU A 10 -9.946 -12.815 -1.265 1.00 1.00 C ATOM 154 CD2 LEU A 10 -8.233 -13.694 -2.917 1.00 1.00 C ATOM 0 H LEU A 10 -10.488 -11.405 -4.918 1.00 1.00 H new ATOM 0 HA LEU A 10 -12.582 -13.167 -4.377 1.00 1.00 H new ATOM 0 HB2 LEU A 10 -11.008 -14.396 -3.120 1.00 1.00 H new ATOM 0 HB3 LEU A 10 -10.237 -13.761 -4.560 1.00 1.00 H new ATOM 0 HG LEU A 10 -9.332 -11.881 -3.073 1.00 1.00 H new ATOM 0 HD11 LEU A 10 -9.128 -12.399 -0.677 1.00 1.00 H new ATOM 0 HD12 LEU A 10 -10.823 -12.174 -1.172 1.00 1.00 H new ATOM 0 HD13 LEU A 10 -10.186 -13.813 -0.897 1.00 1.00 H new ATOM 0 HD21 LEU A 10 -7.449 -13.260 -2.296 1.00 1.00 H new ATOM 0 HD22 LEU A 10 -8.398 -14.730 -2.622 1.00 1.00 H new ATOM 0 HD23 LEU A 10 -7.928 -13.659 -3.963 1.00 1.00 H new ATOM 166 N SER A 11 -12.099 -10.936 -2.072 1.00 1.00 N ATOM 167 CA SER A 11 -12.656 -10.367 -0.857 1.00 1.00 C ATOM 168 C SER A 11 -14.150 -10.094 -1.044 1.00 1.00 C ATOM 169 O SER A 11 -14.967 -10.499 -0.219 1.00 1.00 O ATOM 170 CB SER A 11 -11.925 -9.081 -0.466 1.00 1.00 C ATOM 171 OG SER A 11 -11.297 -9.191 0.808 1.00 1.00 O ATOM 0 H SER A 11 -11.365 -10.377 -2.507 1.00 1.00 H new ATOM 0 HA SER A 11 -12.524 -11.087 -0.050 1.00 1.00 H new ATOM 0 HB2 SER A 11 -11.175 -8.846 -1.221 1.00 1.00 H new ATOM 0 HB3 SER A 11 -12.632 -8.252 -0.451 1.00 1.00 H new ATOM 0 HG SER A 11 -10.840 -8.351 1.021 1.00 1.00 H new ATOM 177 N CYS A 12 -14.461 -9.407 -2.134 1.00 1.00 N ATOM 178 CA CYS A 12 -15.842 -9.074 -2.440 1.00 1.00 C ATOM 179 C CYS A 12 -16.582 -10.367 -2.788 1.00 1.00 C ATOM 180 O CYS A 12 -17.719 -10.569 -2.365 1.00 1.00 O ATOM 181 CB CYS A 12 -15.939 -8.040 -3.563 1.00 1.00 C ATOM 182 SG CYS A 12 -15.324 -6.373 -3.127 1.00 1.00 S ATOM 0 H CYS A 12 -13.780 -9.072 -2.816 1.00 1.00 H new ATOM 0 HA CYS A 12 -16.309 -8.613 -1.570 1.00 1.00 H new ATOM 0 HB2 CYS A 12 -15.378 -8.405 -4.423 1.00 1.00 H new ATOM 0 HB3 CYS A 12 -16.981 -7.958 -3.873 1.00 1.00 H new ATOM 187 N ARG A 13 -15.906 -11.209 -3.557 1.00 1.00 N ATOM 188 CA ARG A 13 -16.485 -12.477 -3.967 1.00 1.00 C ATOM 189 C ARG A 13 -17.130 -13.178 -2.770 1.00 1.00 C ATOM 190 O ARG A 13 -18.049 -13.979 -2.936 1.00 1.00 O ATOM 191 CB ARG A 13 -15.424 -13.395 -4.577 1.00 1.00 C ATOM 192 CG ARG A 13 -16.066 -14.460 -5.467 1.00 1.00 C ATOM 193 CD ARG A 13 -15.448 -14.451 -6.867 1.00 1.00 C ATOM 194 NE ARG A 13 -14.125 -15.113 -6.839 1.00 1.00 N ATOM 195 CZ ARG A 13 -13.945 -16.449 -6.905 1.00 1.00 C ATOM 196 NH1 ARG A 13 -15.005 -17.279 -7.002 1.00 1.00 N ATOM 197 NH2 ARG A 13 -12.717 -16.932 -6.872 1.00 1.00 N ATOM 0 H ARG A 13 -14.963 -11.038 -3.907 1.00 1.00 H new ATOM 0 HA ARG A 13 -17.244 -12.267 -4.721 1.00 1.00 H new ATOM 0 HB2 ARG A 13 -14.719 -12.804 -5.162 1.00 1.00 H new ATOM 0 HB3 ARG A 13 -14.854 -13.876 -3.782 1.00 1.00 H new ATOM 0 HG2 ARG A 13 -15.936 -15.443 -5.015 1.00 1.00 H new ATOM 0 HG3 ARG A 13 -17.139 -14.281 -5.538 1.00 1.00 H new ATOM 0 HD2 ARG A 13 -16.106 -14.965 -7.568 1.00 1.00 H new ATOM 0 HD3 ARG A 13 -15.344 -13.425 -7.221 1.00 1.00 H new ATOM 0 HE ARG A 13 -13.297 -14.522 -6.765 1.00 1.00 H new ATOM 0 HH11 ARG A 13 -15.951 -16.898 -7.026 1.00 1.00 H new ATOM 0 HH12 ARG A 13 -14.860 -18.287 -7.051 1.00 1.00 H new ATOM 0 HH21 ARG A 13 -11.921 -16.298 -6.798 1.00 1.00 H new ATOM 0 HH22 ARG A 13 -12.564 -17.939 -6.921 1.00 1.00 H new ATOM 210 N SER A 14 -16.622 -12.853 -1.590 1.00 1.00 N ATOM 211 CA SER A 14 -17.138 -13.441 -0.366 1.00 1.00 C ATOM 212 C SER A 14 -18.654 -13.254 -0.292 1.00 1.00 C ATOM 213 O SER A 14 -19.377 -14.163 0.113 1.00 1.00 O ATOM 214 CB SER A 14 -16.467 -12.828 0.865 1.00 1.00 C ATOM 215 OG SER A 14 -16.506 -13.705 1.987 1.00 1.00 O ATOM 0 H SER A 14 -15.859 -12.190 -1.456 1.00 1.00 H new ATOM 0 HA SER A 14 -16.911 -14.507 -0.378 1.00 1.00 H new ATOM 0 HB2 SER A 14 -15.431 -12.586 0.630 1.00 1.00 H new ATOM 0 HB3 SER A 14 -16.963 -11.891 1.120 1.00 1.00 H new ATOM 0 HG SER A 14 -16.066 -13.278 2.752 1.00 1.00 H new ATOM 221 N LEU A 15 -19.092 -12.069 -0.691 1.00 1.00 N ATOM 222 CA LEU A 15 -20.509 -11.750 -0.676 1.00 1.00 C ATOM 223 C LEU A 15 -21.213 -12.520 -1.796 1.00 1.00 C ATOM 224 O LEU A 15 -22.419 -12.753 -1.731 1.00 1.00 O ATOM 225 CB LEU A 15 -20.719 -10.236 -0.744 1.00 1.00 C ATOM 226 CG LEU A 15 -21.083 -9.549 0.573 1.00 1.00 C ATOM 227 CD1 LEU A 15 -19.965 -9.716 1.605 1.00 1.00 C ATOM 228 CD2 LEU A 15 -21.438 -8.079 0.345 1.00 1.00 C ATOM 0 H LEU A 15 -18.490 -11.318 -1.027 1.00 1.00 H new ATOM 0 HA LEU A 15 -20.961 -12.069 0.263 1.00 1.00 H new ATOM 0 HB2 LEU A 15 -19.807 -9.780 -1.129 1.00 1.00 H new ATOM 0 HB3 LEU A 15 -21.508 -10.031 -1.468 1.00 1.00 H new ATOM 0 HG LEU A 15 -21.971 -10.035 0.978 1.00 1.00 H new ATOM 0 HD11 LEU A 15 -20.249 -9.218 2.532 1.00 1.00 H new ATOM 0 HD12 LEU A 15 -19.803 -10.777 1.797 1.00 1.00 H new ATOM 0 HD13 LEU A 15 -19.046 -9.272 1.221 1.00 1.00 H new ATOM 0 HD21 LEU A 15 -21.693 -7.614 1.297 1.00 1.00 H new ATOM 0 HD22 LEU A 15 -20.584 -7.562 -0.094 1.00 1.00 H new ATOM 0 HD23 LEU A 15 -22.290 -8.011 -0.331 1.00 1.00 H new ATOM 240 N GLY A 16 -20.429 -12.894 -2.796 1.00 1.00 N ATOM 241 CA GLY A 16 -20.961 -13.632 -3.928 1.00 1.00 C ATOM 242 C GLY A 16 -20.761 -12.857 -5.232 1.00 1.00 C ATOM 243 O GLY A 16 -20.541 -13.452 -6.285 1.00 1.00 O ATOM 0 H GLY A 16 -19.429 -12.700 -2.846 1.00 1.00 H new ATOM 0 HA2 GLY A 16 -20.468 -14.602 -3.998 1.00 1.00 H new ATOM 0 HA3 GLY A 16 -22.023 -13.824 -3.774 1.00 1.00 H new ATOM 247 N LEU A 17 -20.846 -11.539 -5.118 1.00 1.00 N ATOM 248 CA LEU A 17 -20.677 -10.676 -6.275 1.00 1.00 C ATOM 249 C LEU A 17 -19.214 -10.708 -6.721 1.00 1.00 C ATOM 250 O LEU A 17 -18.492 -11.658 -6.423 1.00 1.00 O ATOM 251 CB LEU A 17 -21.197 -9.269 -5.973 1.00 1.00 C ATOM 252 CG LEU A 17 -20.288 -8.388 -5.114 1.00 1.00 C ATOM 253 CD1 LEU A 17 -20.785 -6.941 -5.096 1.00 1.00 C ATOM 254 CD2 LEU A 17 -20.142 -8.961 -3.704 1.00 1.00 C ATOM 0 H LEU A 17 -21.030 -11.048 -4.243 1.00 1.00 H new ATOM 0 HA LEU A 17 -21.273 -11.039 -7.112 1.00 1.00 H new ATOM 0 HB2 LEU A 17 -21.376 -8.758 -6.919 1.00 1.00 H new ATOM 0 HB3 LEU A 17 -22.161 -9.359 -5.472 1.00 1.00 H new ATOM 0 HG LEU A 17 -19.295 -8.382 -5.563 1.00 1.00 H new ATOM 0 HD11 LEU A 17 -20.121 -6.336 -4.478 1.00 1.00 H new ATOM 0 HD12 LEU A 17 -20.795 -6.547 -6.112 1.00 1.00 H new ATOM 0 HD13 LEU A 17 -21.794 -6.908 -4.685 1.00 1.00 H new ATOM 0 HD21 LEU A 17 -19.491 -8.315 -3.115 1.00 1.00 H new ATOM 0 HD22 LEU A 17 -21.122 -9.017 -3.231 1.00 1.00 H new ATOM 0 HD23 LEU A 17 -19.709 -9.960 -3.760 1.00 1.00 H new ATOM 266 N LEU A 18 -18.821 -9.659 -7.428 1.00 1.00 N ATOM 267 CA LEU A 18 -17.457 -9.556 -7.918 1.00 1.00 C ATOM 268 C LEU A 18 -16.815 -8.284 -7.361 1.00 1.00 C ATOM 269 O LEU A 18 -17.515 -7.358 -6.954 1.00 1.00 O ATOM 270 CB LEU A 18 -17.429 -9.641 -9.446 1.00 1.00 C ATOM 271 CG LEU A 18 -17.642 -8.324 -10.195 1.00 1.00 C ATOM 272 CD1 LEU A 18 -16.537 -8.095 -11.228 1.00 1.00 C ATOM 273 CD2 LEU A 18 -19.035 -8.270 -10.825 1.00 1.00 C ATOM 0 H LEU A 18 -19.423 -8.873 -7.673 1.00 1.00 H new ATOM 0 HA LEU A 18 -16.860 -10.396 -7.564 1.00 1.00 H new ATOM 0 HB2 LEU A 18 -16.468 -10.057 -9.749 1.00 1.00 H new ATOM 0 HB3 LEU A 18 -18.197 -10.346 -9.765 1.00 1.00 H new ATOM 0 HG LEU A 18 -17.583 -7.509 -9.474 1.00 1.00 H new ATOM 0 HD11 LEU A 18 -16.713 -7.152 -11.746 1.00 1.00 H new ATOM 0 HD12 LEU A 18 -15.571 -8.058 -10.725 1.00 1.00 H new ATOM 0 HD13 LEU A 18 -16.539 -8.911 -11.950 1.00 1.00 H new ATOM 0 HD21 LEU A 18 -19.160 -7.324 -11.351 1.00 1.00 H new ATOM 0 HD22 LEU A 18 -19.148 -9.094 -11.529 1.00 1.00 H new ATOM 0 HD23 LEU A 18 -19.791 -8.354 -10.044 1.00 1.00 H new ATOM 285 N GLY A 19 -15.490 -8.279 -7.361 1.00 1.00 N ATOM 286 CA GLY A 19 -14.745 -7.136 -6.861 1.00 1.00 C ATOM 287 C GLY A 19 -13.793 -6.592 -7.928 1.00 1.00 C ATOM 288 O GLY A 19 -13.437 -7.302 -8.867 1.00 1.00 O ATOM 0 H GLY A 19 -14.913 -9.049 -7.700 1.00 1.00 H new ATOM 0 HA2 GLY A 19 -15.438 -6.353 -6.553 1.00 1.00 H new ATOM 0 HA3 GLY A 19 -14.178 -7.426 -5.976 1.00 1.00 H new ATOM 292 N LYS A 20 -13.408 -5.338 -7.748 1.00 1.00 N ATOM 293 CA LYS A 20 -12.504 -4.690 -8.683 1.00 1.00 C ATOM 294 C LYS A 20 -11.623 -3.694 -7.928 1.00 1.00 C ATOM 295 O LYS A 20 -12.083 -3.034 -6.997 1.00 1.00 O ATOM 296 CB LYS A 20 -13.287 -4.065 -9.839 1.00 1.00 C ATOM 297 CG LYS A 20 -12.782 -4.583 -11.188 1.00 1.00 C ATOM 298 CD LYS A 20 -13.396 -5.945 -11.516 1.00 1.00 C ATOM 299 CE LYS A 20 -14.218 -5.880 -12.805 1.00 1.00 C ATOM 300 NZ LYS A 20 -13.447 -6.436 -13.940 1.00 1.00 N ATOM 0 H LYS A 20 -13.706 -4.752 -6.968 1.00 1.00 H new ATOM 0 HA LYS A 20 -11.838 -5.423 -9.138 1.00 1.00 H new ATOM 0 HB2 LYS A 20 -14.347 -4.295 -9.731 1.00 1.00 H new ATOM 0 HB3 LYS A 20 -13.191 -2.980 -9.803 1.00 1.00 H new ATOM 0 HG2 LYS A 20 -13.032 -3.869 -11.973 1.00 1.00 H new ATOM 0 HG3 LYS A 20 -11.695 -4.666 -11.166 1.00 1.00 H new ATOM 0 HD2 LYS A 20 -12.606 -6.688 -11.622 1.00 1.00 H new ATOM 0 HD3 LYS A 20 -14.031 -6.270 -10.692 1.00 1.00 H new ATOM 0 HE2 LYS A 20 -15.146 -6.438 -12.680 1.00 1.00 H new ATOM 0 HE3 LYS A 20 -14.493 -4.847 -13.016 1.00 1.00 H new ATOM 0 HZ1 LYS A 20 -14.019 -6.384 -14.807 1.00 1.00 H new ATOM 0 HZ2 LYS A 20 -12.573 -5.887 -14.069 1.00 1.00 H new ATOM 0 HZ3 LYS A 20 -13.206 -7.428 -13.743 1.00 1.00 H new ATOM 313 N CYS A 21 -10.371 -3.616 -8.356 1.00 1.00 N ATOM 314 CA CYS A 21 -9.421 -2.712 -7.731 1.00 1.00 C ATOM 315 C CYS A 21 -9.185 -1.534 -8.679 1.00 1.00 C ATOM 316 O CYS A 21 -8.464 -1.663 -9.667 1.00 1.00 O ATOM 317 CB CYS A 21 -8.116 -3.424 -7.369 1.00 1.00 C ATOM 318 SG CYS A 21 -7.449 -3.009 -5.716 1.00 1.00 S ATOM 0 H CYS A 21 -9.993 -4.164 -9.128 1.00 1.00 H new ATOM 0 HA CYS A 21 -9.830 -2.344 -6.790 1.00 1.00 H new ATOM 0 HB2 CYS A 21 -8.280 -4.500 -7.420 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -7.365 -3.180 -8.120 1.00 1.00 H new ATOM 0 HG CYS A 21 -6.179 -3.283 -5.679 1.00 1.00 H new ATOM 323 N ILE A 22 -9.806 -0.413 -8.344 1.00 1.00 N ATOM 324 CA ILE A 22 -9.672 0.787 -9.153 1.00 1.00 C ATOM 325 C ILE A 22 -8.648 1.722 -8.507 1.00 1.00 C ATOM 326 O ILE A 22 -8.904 2.289 -7.445 1.00 1.00 O ATOM 327 CB ILE A 22 -11.040 1.435 -9.381 1.00 1.00 C ATOM 328 CG1 ILE A 22 -11.731 0.841 -10.609 1.00 1.00 C ATOM 329 CG2 ILE A 22 -10.916 2.957 -9.473 1.00 1.00 C ATOM 330 CD1 ILE A 22 -12.837 -0.133 -10.198 1.00 1.00 C ATOM 0 H ILE A 22 -10.403 -0.310 -7.524 1.00 1.00 H new ATOM 0 HA ILE A 22 -9.294 0.537 -10.144 1.00 1.00 H new ATOM 0 HB ILE A 22 -11.670 1.214 -8.520 1.00 1.00 H new ATOM 0 HG12 ILE A 22 -12.154 1.642 -11.216 1.00 1.00 H new ATOM 0 HG13 ILE A 22 -10.998 0.324 -11.229 1.00 1.00 H new ATOM 0 HG21 ILE A 22 -11.902 3.393 -9.635 1.00 1.00 H new ATOM 0 HG22 ILE A 22 -10.496 3.345 -8.545 1.00 1.00 H new ATOM 0 HG23 ILE A 22 -10.262 3.219 -10.305 1.00 1.00 H new ATOM 0 HD11 ILE A 22 -13.312 -0.541 -11.090 1.00 1.00 H new ATOM 0 HD12 ILE A 22 -12.407 -0.945 -9.612 1.00 1.00 H new ATOM 0 HD13 ILE A 22 -13.581 0.393 -9.599 1.00 1.00 H new ATOM 342 N GLY A 23 -7.511 1.854 -9.173 1.00 1.00 N ATOM 343 CA GLY A 23 -6.447 2.710 -8.676 1.00 1.00 C ATOM 344 C GLY A 23 -5.781 2.097 -7.443 1.00 1.00 C ATOM 345 O GLY A 23 -4.814 1.347 -7.563 1.00 1.00 O ATOM 0 H GLY A 23 -7.303 1.382 -10.053 1.00 1.00 H new ATOM 0 HA2 GLY A 23 -5.703 2.862 -9.458 1.00 1.00 H new ATOM 0 HA3 GLY A 23 -6.851 3.691 -8.426 1.00 1.00 H new ATOM 349 N VAL A 24 -6.326 2.440 -6.284 1.00 1.00 N ATOM 350 CA VAL A 24 -5.797 1.933 -5.030 1.00 1.00 C ATOM 351 C VAL A 24 -6.954 1.658 -4.067 1.00 1.00 C ATOM 352 O VAL A 24 -6.750 1.555 -2.859 1.00 1.00 O ATOM 353 CB VAL A 24 -4.767 2.913 -4.462 1.00 1.00 C ATOM 354 CG1 VAL A 24 -5.434 3.936 -3.540 1.00 1.00 C ATOM 355 CG2 VAL A 24 -3.645 2.169 -3.735 1.00 1.00 C ATOM 0 H VAL A 24 -7.128 3.063 -6.188 1.00 1.00 H new ATOM 0 HA VAL A 24 -5.275 0.989 -5.190 1.00 1.00 H new ATOM 0 HB VAL A 24 -4.323 3.454 -5.298 1.00 1.00 H new ATOM 0 HG11 VAL A 24 -4.680 4.620 -3.150 1.00 1.00 H new ATOM 0 HG12 VAL A 24 -6.180 4.499 -4.101 1.00 1.00 H new ATOM 0 HG13 VAL A 24 -5.918 3.418 -2.712 1.00 1.00 H new ATOM 0 HG21 VAL A 24 -2.927 2.888 -3.341 1.00 1.00 H new ATOM 0 HG22 VAL A 24 -4.066 1.589 -2.913 1.00 1.00 H new ATOM 0 HG23 VAL A 24 -3.142 1.499 -4.432 1.00 1.00 H new ATOM 365 N LYS A 25 -8.144 1.545 -4.640 1.00 1.00 N ATOM 366 CA LYS A 25 -9.333 1.284 -3.848 1.00 1.00 C ATOM 367 C LYS A 25 -10.170 0.203 -4.534 1.00 1.00 C ATOM 368 O LYS A 25 -10.588 0.369 -5.679 1.00 1.00 O ATOM 369 CB LYS A 25 -10.100 2.582 -3.587 1.00 1.00 C ATOM 370 CG LYS A 25 -9.357 3.466 -2.583 1.00 1.00 C ATOM 371 CD LYS A 25 -10.336 4.173 -1.645 1.00 1.00 C ATOM 372 CE LYS A 25 -10.660 3.301 -0.431 1.00 1.00 C ATOM 373 NZ LYS A 25 -10.608 4.103 0.812 1.00 1.00 N ATOM 0 H LYS A 25 -8.309 1.630 -5.643 1.00 1.00 H new ATOM 0 HA LYS A 25 -9.059 0.900 -2.865 1.00 1.00 H new ATOM 0 HB2 LYS A 25 -10.235 3.123 -4.523 1.00 1.00 H new ATOM 0 HB3 LYS A 25 -11.095 2.350 -3.207 1.00 1.00 H new ATOM 0 HG2 LYS A 25 -8.665 2.858 -2.001 1.00 1.00 H new ATOM 0 HG3 LYS A 25 -8.760 4.206 -3.116 1.00 1.00 H new ATOM 0 HD2 LYS A 25 -9.908 5.119 -1.314 1.00 1.00 H new ATOM 0 HD3 LYS A 25 -11.254 4.409 -2.183 1.00 1.00 H new ATOM 0 HE2 LYS A 25 -11.651 2.861 -0.546 1.00 1.00 H new ATOM 0 HE3 LYS A 25 -9.950 2.476 -0.369 1.00 1.00 H new ATOM 0 HZ1 LYS A 25 -10.830 3.496 1.626 1.00 1.00 H new ATOM 0 HZ2 LYS A 25 -9.655 4.502 0.928 1.00 1.00 H new ATOM 0 HZ3 LYS A 25 -11.302 4.875 0.756 1.00 1.00 H new ATOM 386 N CYS A 26 -10.391 -0.882 -3.806 1.00 1.00 N ATOM 387 CA CYS A 26 -11.170 -1.990 -4.330 1.00 1.00 C ATOM 388 C CYS A 26 -12.604 -1.855 -3.815 1.00 1.00 C ATOM 389 O CYS A 26 -12.832 -1.299 -2.741 1.00 1.00 O ATOM 390 CB CYS A 26 -10.554 -3.341 -3.959 1.00 1.00 C ATOM 391 SG CYS A 26 -10.265 -4.467 -5.372 1.00 1.00 S ATOM 0 H CYS A 26 -10.043 -1.017 -2.857 1.00 1.00 H new ATOM 0 HA CYS A 26 -11.172 -1.953 -5.419 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -9.605 -3.165 -3.453 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -11.209 -3.839 -3.244 1.00 1.00 H new ATOM 0 HG CYS A 26 -10.951 -5.559 -5.204 1.00 1.00 H new ATOM 396 N GLU A 27 -13.534 -2.374 -4.603 1.00 1.00 N ATOM 397 CA GLU A 27 -14.940 -2.318 -4.240 1.00 1.00 C ATOM 398 C GLU A 27 -15.682 -3.531 -4.805 1.00 1.00 C ATOM 399 O GLU A 27 -15.244 -4.130 -5.786 1.00 1.00 O ATOM 400 CB GLU A 27 -15.578 -1.013 -4.718 1.00 1.00 C ATOM 401 CG GLU A 27 -16.907 -0.758 -4.001 1.00 1.00 C ATOM 402 CD GLU A 27 -17.009 0.696 -3.537 1.00 1.00 C ATOM 403 OE1 GLU A 27 -17.970 1.394 -3.891 1.00 1.00 O ATOM 404 OE2 GLU A 27 -16.044 1.095 -2.780 1.00 1.00 O ATOM 0 H GLU A 27 -13.341 -2.836 -5.492 1.00 1.00 H new ATOM 0 HA GLU A 27 -15.016 -2.344 -3.153 1.00 1.00 H new ATOM 0 HB2 GLU A 27 -14.896 -0.182 -4.535 1.00 1.00 H new ATOM 0 HB3 GLU A 27 -15.744 -1.058 -5.794 1.00 1.00 H new ATOM 0 HG2 GLU A 27 -17.736 -0.989 -4.670 1.00 1.00 H new ATOM 0 HG3 GLU A 27 -16.995 -1.424 -3.143 1.00 1.00 H new ATOM 412 N CYS A 28 -16.793 -3.857 -4.161 1.00 1.00 N ATOM 413 CA CYS A 28 -17.601 -4.988 -4.587 1.00 1.00 C ATOM 414 C CYS A 28 -18.645 -4.483 -5.584 1.00 1.00 C ATOM 415 O CYS A 28 -19.458 -3.621 -5.255 1.00 1.00 O ATOM 416 CB CYS A 28 -18.246 -5.702 -3.397 1.00 1.00 C ATOM 417 SG CYS A 28 -17.101 -6.095 -2.025 1.00 1.00 S ATOM 0 H CYS A 28 -17.153 -3.358 -3.347 1.00 1.00 H new ATOM 0 HA CYS A 28 -16.967 -5.730 -5.071 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -19.053 -5.079 -3.011 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -18.700 -6.628 -3.750 1.00 1.00 H new ATOM 422 N VAL A 29 -18.589 -5.042 -6.784 1.00 1.00 N ATOM 423 CA VAL A 29 -19.520 -4.659 -7.832 1.00 1.00 C ATOM 424 C VAL A 29 -20.183 -5.915 -8.403 1.00 1.00 C ATOM 425 O VAL A 29 -19.624 -7.007 -8.323 1.00 1.00 O ATOM 426 CB VAL A 29 -18.799 -3.829 -8.896 1.00 1.00 C ATOM 427 CG1 VAL A 29 -18.302 -2.504 -8.313 1.00 1.00 C ATOM 428 CG2 VAL A 29 -17.648 -4.619 -9.521 1.00 1.00 C ATOM 0 H VAL A 29 -17.914 -5.757 -7.054 1.00 1.00 H new ATOM 0 HA VAL A 29 -20.311 -4.028 -7.427 1.00 1.00 H new ATOM 0 HB VAL A 29 -19.515 -3.601 -9.685 1.00 1.00 H new ATOM 0 HG11 VAL A 29 -17.793 -1.933 -9.090 1.00 1.00 H new ATOM 0 HG12 VAL A 29 -19.150 -1.931 -7.938 1.00 1.00 H new ATOM 0 HG13 VAL A 29 -17.609 -2.703 -7.496 1.00 1.00 H new ATOM 0 HG21 VAL A 29 -17.153 -4.006 -10.274 1.00 1.00 H new ATOM 0 HG22 VAL A 29 -16.931 -4.892 -8.746 1.00 1.00 H new ATOM 0 HG23 VAL A 29 -18.039 -5.523 -9.989 1.00 1.00 H new ATOM 438 N LYS A 30 -21.366 -5.717 -8.965 1.00 1.00 N ATOM 439 CA LYS A 30 -22.112 -6.819 -9.549 1.00 1.00 C ATOM 440 C LYS A 30 -21.861 -6.857 -11.057 1.00 1.00 C ATOM 441 O LYS A 30 -21.643 -5.819 -11.680 1.00 1.00 O ATOM 442 CB LYS A 30 -23.592 -6.723 -9.173 1.00 1.00 C ATOM 443 CG LYS A 30 -24.466 -7.441 -10.203 1.00 1.00 C ATOM 444 CD LYS A 30 -24.784 -6.524 -11.387 1.00 1.00 C ATOM 445 CE LYS A 30 -26.133 -6.884 -12.012 1.00 1.00 C ATOM 446 NZ LYS A 30 -26.012 -8.104 -12.841 1.00 1.00 N ATOM 0 H LYS A 30 -21.827 -4.809 -9.029 1.00 1.00 H new ATOM 0 HA LYS A 30 -21.766 -7.770 -9.145 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -23.750 -7.161 -8.188 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -23.887 -5.676 -9.107 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -23.955 -8.336 -10.558 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -25.393 -7.769 -9.733 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -24.799 -5.486 -11.054 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -23.998 -6.607 -12.137 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -26.873 -7.042 -11.228 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -26.489 -6.055 -12.624 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -26.937 -8.334 -13.257 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -25.321 -7.940 -13.601 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -25.693 -8.896 -12.248 1.00 1.00 H new