USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 4 CYS SG : rot 173:sc= -0.992 USER MOD Set 1.2: A 9 CYS SG : rot -151:sc= -0.377 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -12.6! C(o=-18!,f=-14!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -3.66! C(o=-18!,f=-19!) USER MOD Single : A 3 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot -10:sc= 0.702 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.288 X(o=-0.29,f=-0.05) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 99:sc= 0.229 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N GLN A 3 26.906 3.552 2.602 1.00 0.00 N ATOM 22 CA GLN A 3 26.034 4.718 2.923 1.00 0.00 C ATOM 23 C GLN A 3 24.986 4.895 1.821 1.00 0.00 C ATOM 24 O GLN A 3 25.220 4.562 0.677 1.00 0.00 O ATOM 25 CB GLN A 3 26.978 5.920 2.968 1.00 0.00 C ATOM 26 CG GLN A 3 26.160 7.213 2.927 1.00 0.00 C ATOM 27 CD GLN A 3 27.103 8.416 2.979 1.00 0.00 C ATOM 28 OE1 GLN A 3 28.245 8.291 3.373 1.00 0.00 O ATOM 29 NE2 GLN A 3 26.669 9.586 2.597 1.00 0.00 N ATOM 0 HA GLN A 3 25.497 4.594 3.863 1.00 0.00 H new ATOM 0 HB2 GLN A 3 27.582 5.888 3.875 1.00 0.00 H new ATOM 0 HB3 GLN A 3 27.667 5.886 2.124 1.00 0.00 H new ATOM 0 HG2 GLN A 3 25.560 7.247 2.018 1.00 0.00 H new ATOM 0 HG3 GLN A 3 25.467 7.244 3.768 1.00 0.00 H new ATOM 0 HE21 GLN A 3 25.710 9.691 2.266 1.00 0.00 H new ATOM 0 HE22 GLN A 3 27.289 10.395 2.629 1.00 0.00 H new ATOM 38 N CYS A 4 23.840 5.428 2.142 1.00 0.00 N ATOM 39 CA CYS A 4 22.804 5.630 1.087 1.00 0.00 C ATOM 40 C CYS A 4 22.885 7.055 0.538 1.00 0.00 C ATOM 41 O CYS A 4 23.382 7.954 1.186 1.00 0.00 O ATOM 42 CB CYS A 4 21.460 5.413 1.779 1.00 0.00 C ATOM 43 SG CYS A 4 20.131 5.615 0.566 1.00 0.00 S ATOM 0 H CYS A 4 23.576 5.730 3.080 1.00 0.00 H new ATOM 0 HA CYS A 4 22.943 4.946 0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 4 21.420 4.416 2.219 1.00 0.00 H new ATOM 0 HB3 CYS A 4 21.337 6.126 2.594 1.00 0.00 H new ATOM 0 HG CYS A 4 18.994 5.296 1.110 1.00 0.00 H new ATOM 48 N THR A 5 22.391 7.269 -0.649 1.00 0.00 N ATOM 49 CA THR A 5 22.427 8.637 -1.238 1.00 0.00 C ATOM 50 C THR A 5 21.307 8.781 -2.263 1.00 0.00 C ATOM 51 O THR A 5 21.461 9.409 -3.292 1.00 0.00 O ATOM 52 CB THR A 5 23.797 8.752 -1.909 1.00 0.00 C ATOM 53 OG1 THR A 5 24.327 7.451 -2.126 1.00 0.00 O ATOM 54 CG2 THR A 5 24.743 9.547 -1.009 1.00 0.00 C ATOM 0 H THR A 5 21.963 6.555 -1.238 1.00 0.00 H new ATOM 0 HA THR A 5 22.284 9.418 -0.491 1.00 0.00 H new ATOM 0 HB THR A 5 23.692 9.266 -2.865 1.00 0.00 H new ATOM 0 HG1 THR A 5 25.204 7.523 -2.557 1.00 0.00 H new ATOM 0 HG21 THR A 5 25.719 9.628 -1.488 1.00 0.00 H new ATOM 0 HG22 THR A 5 24.336 10.544 -0.844 1.00 0.00 H new ATOM 0 HG23 THR A 5 24.850 9.036 -0.052 1.00 0.00 H new ATOM 62 N PHE A 6 20.181 8.190 -1.987 1.00 0.00 N ATOM 63 CA PHE A 6 19.039 8.268 -2.935 1.00 0.00 C ATOM 64 C PHE A 6 17.770 8.736 -2.225 1.00 0.00 C ATOM 65 O PHE A 6 17.505 8.370 -1.097 1.00 0.00 O ATOM 66 CB PHE A 6 18.855 6.837 -3.424 1.00 0.00 C ATOM 67 CG PHE A 6 17.593 6.749 -4.249 1.00 0.00 C ATOM 68 CD1 PHE A 6 16.354 6.570 -3.618 1.00 0.00 C ATOM 69 CD2 PHE A 6 17.660 6.849 -5.644 1.00 0.00 C ATOM 70 CE1 PHE A 6 15.185 6.489 -4.384 1.00 0.00 C ATOM 71 CE2 PHE A 6 16.490 6.768 -6.408 1.00 0.00 C ATOM 72 CZ PHE A 6 15.253 6.588 -5.779 1.00 0.00 C ATOM 0 H PHE A 6 20.002 7.652 -1.139 1.00 0.00 H new ATOM 0 HA PHE A 6 19.228 8.976 -3.742 1.00 0.00 H new ATOM 0 HB2 PHE A 6 19.715 6.531 -4.020 1.00 0.00 H new ATOM 0 HB3 PHE A 6 18.797 6.155 -2.575 1.00 0.00 H new ATOM 0 HD1 PHE A 6 16.301 6.495 -2.542 1.00 0.00 H new ATOM 0 HD2 PHE A 6 18.614 6.989 -6.130 1.00 0.00 H new ATOM 0 HE1 PHE A 6 14.230 6.350 -3.899 1.00 0.00 H new ATOM 0 HE2 PHE A 6 16.542 6.844 -7.484 1.00 0.00 H new ATOM 0 HZ PHE A 6 14.351 6.525 -6.369 1.00 0.00 H new ATOM 96 N CYS A 8 14.920 10.579 -0.067 1.00 0.00 N ATOM 97 CA CYS A 8 15.074 11.091 1.322 1.00 0.00 C ATOM 98 C CYS A 8 15.485 9.932 2.229 1.00 0.00 C ATOM 99 O CYS A 8 15.889 10.121 3.359 1.00 0.00 O ATOM 100 CB CYS A 8 13.697 11.627 1.715 1.00 0.00 C ATOM 101 SG CYS A 8 12.595 11.569 0.281 1.00 0.00 S ATOM 0 HA CYS A 8 15.834 11.868 1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 8 13.283 11.033 2.530 1.00 0.00 H new ATOM 0 HB3 CYS A 8 13.784 12.651 2.079 1.00 0.00 H new ATOM 0 HG CYS A 8 13.285 11.291 -0.785 1.00 0.00 H new ATOM 105 N CYS A 9 15.396 8.727 1.727 1.00 0.00 N ATOM 106 CA CYS A 9 15.793 7.546 2.538 1.00 0.00 C ATOM 107 C CYS A 9 17.193 7.773 3.094 1.00 0.00 C ATOM 108 O CYS A 9 17.407 7.788 4.290 1.00 0.00 O ATOM 109 CB CYS A 9 15.789 6.374 1.548 1.00 0.00 C ATOM 110 SG CYS A 9 16.738 4.988 2.230 1.00 0.00 S ATOM 0 H CYS A 9 15.064 8.513 0.787 1.00 0.00 H new ATOM 0 HA CYS A 9 15.129 7.362 3.383 1.00 0.00 H new ATOM 0 HB2 CYS A 9 14.765 6.061 1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 9 16.220 6.688 0.597 1.00 0.00 H new ATOM 0 HG CYS A 9 17.252 4.294 1.258 1.00 0.00 H new ATOM 115 N GLY A 10 18.143 7.960 2.220 1.00 0.00 N ATOM 116 CA GLY A 10 19.547 8.197 2.669 1.00 0.00 C ATOM 117 C GLY A 10 19.866 7.326 3.890 1.00 0.00 C ATOM 118 O GLY A 10 20.379 7.801 4.884 1.00 0.00 O ATOM 0 H GLY A 10 18.008 7.959 1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 10 20.239 7.968 1.859 1.00 0.00 H new ATOM 0 HA3 GLY A 10 19.684 9.249 2.918 1.00 0.00 H new ATOM 122 N LYS A 11 19.571 6.055 3.824 1.00 0.00 N ATOM 123 CA LYS A 11 19.866 5.160 4.982 1.00 0.00 C ATOM 124 C LYS A 11 21.376 4.927 5.101 1.00 0.00 C ATOM 125 O LYS A 11 22.158 5.452 4.335 1.00 0.00 O ATOM 126 CB LYS A 11 19.144 3.849 4.663 1.00 0.00 C ATOM 127 CG LYS A 11 19.068 2.986 5.924 1.00 0.00 C ATOM 128 CD LYS A 11 17.879 2.029 5.820 1.00 0.00 C ATOM 129 CE LYS A 11 16.580 2.799 6.069 1.00 0.00 C ATOM 130 NZ LYS A 11 15.495 1.797 5.870 1.00 0.00 N ATOM 0 H LYS A 11 19.140 5.598 3.021 1.00 0.00 H new ATOM 0 HA LYS A 11 19.536 5.588 5.929 1.00 0.00 H new ATOM 0 HB2 LYS A 11 18.141 4.056 4.290 1.00 0.00 H new ATOM 0 HB3 LYS A 11 19.673 3.313 3.875 1.00 0.00 H new ATOM 0 HG2 LYS A 11 19.992 2.422 6.047 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.962 3.620 6.805 1.00 0.00 H new ATOM 0 HD2 LYS A 11 17.856 1.566 4.833 1.00 0.00 H new ATOM 0 HD3 LYS A 11 17.982 1.224 6.547 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.554 3.214 7.076 1.00 0.00 H new ATOM 0 HE3 LYS A 11 16.477 3.635 5.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.572 2.250 6.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 15.541 1.424 4.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 15.615 1.017 6.547 1.00 0.00 H new ATOM 144 N ARG A 12 21.795 4.144 6.057 1.00 0.00 N ATOM 145 CA ARG A 12 23.255 3.884 6.218 1.00 0.00 C ATOM 146 C ARG A 12 23.579 2.434 5.843 1.00 0.00 C ATOM 147 O ARG A 12 22.904 1.512 6.256 1.00 0.00 O ATOM 148 CB ARG A 12 23.539 4.131 7.700 1.00 0.00 C ATOM 149 CG ARG A 12 25.015 3.852 7.990 1.00 0.00 C ATOM 150 CD ARG A 12 25.877 4.947 7.358 1.00 0.00 C ATOM 151 NE ARG A 12 27.096 4.244 6.873 1.00 0.00 N ATOM 152 CZ ARG A 12 28.268 4.803 7.006 1.00 0.00 C ATOM 153 NH1 ARG A 12 28.480 5.996 6.520 1.00 0.00 N ATOM 154 NH2 ARG A 12 29.227 4.170 7.624 1.00 0.00 N ATOM 0 H ARG A 12 21.192 3.674 6.732 1.00 0.00 H new ATOM 0 HA ARG A 12 23.862 4.521 5.575 1.00 0.00 H new ATOM 0 HB2 ARG A 12 23.294 5.161 7.961 1.00 0.00 H new ATOM 0 HB3 ARG A 12 22.909 3.488 8.314 1.00 0.00 H new ATOM 0 HG2 ARG A 12 25.185 3.817 9.066 1.00 0.00 H new ATOM 0 HG3 ARG A 12 25.297 2.877 7.591 1.00 0.00 H new ATOM 0 HD2 ARG A 12 25.353 5.439 6.539 1.00 0.00 H new ATOM 0 HD3 ARG A 12 26.129 5.720 8.084 1.00 0.00 H new ATOM 0 HE ARG A 12 27.016 3.326 6.437 1.00 0.00 H new ATOM 0 HH11 ARG A 12 27.730 6.491 6.037 1.00 0.00 H new ATOM 0 HH12 ARG A 12 29.396 6.434 6.624 1.00 0.00 H new ATOM 0 HH21 ARG A 12 29.061 3.238 8.003 1.00 0.00 H new ATOM 0 HH22 ARG A 12 30.143 4.607 7.728 1.00 0.00 H new ATOM 168 N PHE A 13 24.609 2.225 5.068 1.00 0.00 N ATOM 169 CA PHE A 13 24.974 0.837 4.676 1.00 0.00 C ATOM 170 C PHE A 13 26.136 0.339 5.537 1.00 0.00 C ATOM 171 O PHE A 13 27.028 1.086 5.887 1.00 0.00 O ATOM 172 CB PHE A 13 25.386 0.925 3.205 1.00 0.00 C ATOM 173 CG PHE A 13 24.265 1.539 2.396 1.00 0.00 C ATOM 174 CD1 PHE A 13 22.959 1.557 2.902 1.00 0.00 C ATOM 175 CD2 PHE A 13 24.533 2.087 1.135 1.00 0.00 C ATOM 176 CE1 PHE A 13 21.924 2.120 2.149 1.00 0.00 C ATOM 177 CE2 PHE A 13 23.497 2.651 0.382 1.00 0.00 C ATOM 178 CZ PHE A 13 22.192 2.667 0.888 1.00 0.00 C ATOM 0 H PHE A 13 25.212 2.956 4.691 1.00 0.00 H new ATOM 0 HA PHE A 13 24.150 0.138 4.818 1.00 0.00 H new ATOM 0 HB2 PHE A 13 26.290 1.526 3.106 1.00 0.00 H new ATOM 0 HB3 PHE A 13 25.621 -0.069 2.823 1.00 0.00 H new ATOM 0 HD1 PHE A 13 22.751 1.136 3.875 1.00 0.00 H new ATOM 0 HD2 PHE A 13 25.540 2.074 0.744 1.00 0.00 H new ATOM 0 HE1 PHE A 13 20.917 2.133 2.540 1.00 0.00 H new ATOM 0 HE2 PHE A 13 23.704 3.074 -0.590 1.00 0.00 H new ATOM 0 HZ PHE A 13 21.392 3.101 0.306 1.00 0.00 H new ATOM 188 N SER A 14 26.128 -0.915 5.886 1.00 0.00 N ATOM 189 CA SER A 14 27.229 -1.463 6.731 1.00 0.00 C ATOM 190 C SER A 14 28.238 -2.225 5.867 1.00 0.00 C ATOM 191 O SER A 14 29.434 -2.113 6.049 1.00 0.00 O ATOM 192 CB SER A 14 26.540 -2.411 7.711 1.00 0.00 C ATOM 193 OG SER A 14 27.518 -3.221 8.349 1.00 0.00 O ATOM 0 H SER A 14 25.407 -1.587 5.624 1.00 0.00 H new ATOM 0 HA SER A 14 27.784 -0.677 7.243 1.00 0.00 H new ATOM 0 HB2 SER A 14 25.982 -1.841 8.454 1.00 0.00 H new ATOM 0 HB3 SER A 14 25.820 -3.037 7.184 1.00 0.00 H new ATOM 0 HG SER A 14 27.078 -3.829 8.979 1.00 0.00 H new ATOM 199 N LEU A 15 27.766 -3.003 4.931 1.00 0.00 N ATOM 200 CA LEU A 15 28.701 -3.773 4.061 1.00 0.00 C ATOM 201 C LEU A 15 28.051 -4.054 2.705 1.00 0.00 C ATOM 202 O LEU A 15 26.897 -3.748 2.483 1.00 0.00 O ATOM 203 CB LEU A 15 28.958 -5.078 4.816 1.00 0.00 C ATOM 204 CG LEU A 15 30.389 -5.549 4.556 1.00 0.00 C ATOM 205 CD1 LEU A 15 31.350 -4.798 5.480 1.00 0.00 C ATOM 206 CD2 LEU A 15 30.488 -7.051 4.831 1.00 0.00 C ATOM 0 H LEU A 15 26.775 -3.139 4.731 1.00 0.00 H new ATOM 0 HA LEU A 15 29.624 -3.229 3.862 1.00 0.00 H new ATOM 0 HB2 LEU A 15 28.802 -4.928 5.884 1.00 0.00 H new ATOM 0 HB3 LEU A 15 28.249 -5.841 4.495 1.00 0.00 H new ATOM 0 HG LEU A 15 30.654 -5.350 3.518 1.00 0.00 H new ATOM 0 HD11 LEU A 15 32.370 -5.134 5.295 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.279 -3.728 5.286 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.086 -4.997 6.519 1.00 0.00 H new ATOM 0 HD21 LEU A 15 31.508 -7.388 4.646 1.00 0.00 H new ATOM 0 HD22 LEU A 15 30.223 -7.249 5.870 1.00 0.00 H new ATOM 0 HD23 LEU A 15 29.804 -7.587 4.174 1.00 0.00 H new ATOM 218 N ASP A 16 28.785 -4.633 1.795 1.00 0.00 N ATOM 219 CA ASP A 16 28.212 -4.931 0.452 1.00 0.00 C ATOM 220 C ASP A 16 26.888 -5.682 0.601 1.00 0.00 C ATOM 221 O ASP A 16 25.883 -5.305 0.032 1.00 0.00 O ATOM 222 CB ASP A 16 29.262 -5.802 -0.237 1.00 0.00 C ATOM 223 CG ASP A 16 28.628 -6.535 -1.422 1.00 0.00 C ATOM 224 OD1 ASP A 16 27.753 -7.352 -1.188 1.00 0.00 O ATOM 225 OD2 ASP A 16 29.028 -6.265 -2.542 1.00 0.00 O ATOM 0 H ASP A 16 29.757 -4.913 1.923 1.00 0.00 H new ATOM 0 HA ASP A 16 27.996 -4.030 -0.122 1.00 0.00 H new ATOM 0 HB2 ASP A 16 30.092 -5.184 -0.581 1.00 0.00 H new ATOM 0 HB3 ASP A 16 29.672 -6.522 0.471 1.00 0.00 H new ATOM 230 N PHE A 17 26.870 -6.736 1.367 1.00 0.00 N ATOM 231 CA PHE A 17 25.597 -7.487 1.545 1.00 0.00 C ATOM 232 C PHE A 17 24.472 -6.506 1.873 1.00 0.00 C ATOM 233 O PHE A 17 23.482 -6.425 1.174 1.00 0.00 O ATOM 234 CB PHE A 17 25.848 -8.436 2.713 1.00 0.00 C ATOM 235 CG PHE A 17 25.018 -9.684 2.538 1.00 0.00 C ATOM 236 CD1 PHE A 17 23.635 -9.583 2.344 1.00 0.00 C ATOM 237 CD2 PHE A 17 25.630 -10.943 2.569 1.00 0.00 C ATOM 238 CE1 PHE A 17 22.865 -10.741 2.181 1.00 0.00 C ATOM 239 CE2 PHE A 17 24.860 -12.100 2.406 1.00 0.00 C ATOM 240 CZ PHE A 17 23.477 -12.000 2.212 1.00 0.00 C ATOM 0 H PHE A 17 27.674 -7.108 1.873 1.00 0.00 H new ATOM 0 HA PHE A 17 25.302 -8.033 0.649 1.00 0.00 H new ATOM 0 HB2 PHE A 17 26.906 -8.695 2.764 1.00 0.00 H new ATOM 0 HB3 PHE A 17 25.594 -7.947 3.653 1.00 0.00 H new ATOM 0 HD1 PHE A 17 23.162 -8.612 2.320 1.00 0.00 H new ATOM 0 HD2 PHE A 17 26.697 -11.021 2.719 1.00 0.00 H new ATOM 0 HE1 PHE A 17 21.798 -10.663 2.031 1.00 0.00 H new ATOM 0 HE2 PHE A 17 25.333 -13.071 2.430 1.00 0.00 H new ATOM 0 HZ PHE A 17 22.883 -12.893 2.086 1.00 0.00 H new ATOM 250 N ASN A 18 24.626 -5.744 2.921 1.00 0.00 N ATOM 251 CA ASN A 18 23.573 -4.754 3.278 1.00 0.00 C ATOM 252 C ASN A 18 23.583 -3.617 2.256 1.00 0.00 C ATOM 253 O ASN A 18 22.639 -2.860 2.139 1.00 0.00 O ATOM 254 CB ASN A 18 23.963 -4.238 4.664 1.00 0.00 C ATOM 255 CG ASN A 18 22.796 -4.444 5.632 1.00 0.00 C ATOM 256 OD1 ASN A 18 22.986 -4.904 6.741 1.00 0.00 O ATOM 257 ND2 ASN A 18 21.589 -4.120 5.258 1.00 0.00 N ATOM 0 H ASN A 18 25.434 -5.764 3.544 1.00 0.00 H new ATOM 0 HA ASN A 18 22.571 -5.184 3.280 1.00 0.00 H new ATOM 0 HB2 ASN A 18 24.846 -4.765 5.025 1.00 0.00 H new ATOM 0 HB3 ASN A 18 24.223 -3.181 4.610 1.00 0.00 H new ATOM 0 HD21 ASN A 18 20.804 -4.253 5.896 1.00 0.00 H new ATOM 0 HD22 ASN A 18 21.430 -3.734 4.327 1.00 0.00 H new ATOM 264 N LEU A 19 24.648 -3.498 1.509 1.00 0.00 N ATOM 265 CA LEU A 19 24.732 -2.420 0.484 1.00 0.00 C ATOM 266 C LEU A 19 23.736 -2.693 -0.643 1.00 0.00 C ATOM 267 O LEU A 19 22.924 -1.856 -0.985 1.00 0.00 O ATOM 268 CB LEU A 19 26.161 -2.491 -0.052 1.00 0.00 C ATOM 269 CG LEU A 19 26.445 -1.262 -0.918 1.00 0.00 C ATOM 270 CD1 LEU A 19 25.684 -1.390 -2.240 1.00 0.00 C ATOM 271 CD2 LEU A 19 25.975 -0.001 -0.190 1.00 0.00 C ATOM 0 H LEU A 19 25.466 -4.104 1.566 1.00 0.00 H new ATOM 0 HA LEU A 19 24.497 -1.439 0.898 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.869 -2.537 0.776 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.296 -3.400 -0.638 1.00 0.00 H new ATOM 0 HG LEU A 19 27.516 -1.194 -1.111 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.883 -0.516 -2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 19 26.011 -2.289 -2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.615 -1.456 -2.039 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.178 0.873 -0.808 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.904 -0.069 0.001 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.507 0.092 0.756 1.00 0.00 H new ATOM 283 N LYS A 20 23.791 -3.863 -1.223 1.00 0.00 N ATOM 284 CA LYS A 20 22.844 -4.186 -2.326 1.00 0.00 C ATOM 285 C LYS A 20 21.496 -4.605 -1.743 1.00 0.00 C ATOM 286 O LYS A 20 20.456 -4.371 -2.326 1.00 0.00 O ATOM 287 CB LYS A 20 23.491 -5.346 -3.086 1.00 0.00 C ATOM 288 CG LYS A 20 23.824 -6.477 -2.111 1.00 0.00 C ATOM 289 CD LYS A 20 23.974 -7.789 -2.883 1.00 0.00 C ATOM 290 CE LYS A 20 22.999 -8.827 -2.322 1.00 0.00 C ATOM 291 NZ LYS A 20 22.291 -9.372 -3.514 1.00 0.00 N ATOM 0 H LYS A 20 24.448 -4.605 -0.981 1.00 0.00 H new ATOM 0 HA LYS A 20 22.660 -3.334 -2.980 1.00 0.00 H new ATOM 0 HB2 LYS A 20 22.815 -5.708 -3.861 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.397 -5.005 -3.587 1.00 0.00 H new ATOM 0 HG2 LYS A 20 24.746 -6.250 -1.576 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.036 -6.571 -1.363 1.00 0.00 H new ATOM 0 HD2 LYS A 20 23.776 -7.624 -3.942 1.00 0.00 H new ATOM 0 HD3 LYS A 20 24.997 -8.155 -2.803 1.00 0.00 H new ATOM 0 HE2 LYS A 20 23.527 -9.613 -1.782 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.299 -8.373 -1.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 21.604 -10.091 -3.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 21.792 -8.602 -4.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 22.982 -9.804 -4.161 1.00 0.00 H new ATOM 305 N THR A 21 21.504 -5.209 -0.587 1.00 0.00 N ATOM 306 CA THR A 21 20.226 -5.624 0.040 1.00 0.00 C ATOM 307 C THR A 21 19.378 -4.379 0.314 1.00 0.00 C ATOM 308 O THR A 21 18.182 -4.458 0.511 1.00 0.00 O ATOM 309 CB THR A 21 20.647 -6.315 1.341 1.00 0.00 C ATOM 310 OG1 THR A 21 20.908 -7.687 1.081 1.00 0.00 O ATOM 311 CG2 THR A 21 19.537 -6.198 2.383 1.00 0.00 C ATOM 0 H THR A 21 22.343 -5.432 -0.052 1.00 0.00 H new ATOM 0 HA THR A 21 19.625 -6.286 -0.584 1.00 0.00 H new ATOM 0 HB THR A 21 21.546 -5.833 1.725 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.874 -7.824 0.988 1.00 0.00 H new ATOM 0 HG21 THR A 21 19.848 -6.693 3.303 1.00 0.00 H new ATOM 0 HG22 THR A 21 19.338 -5.146 2.586 1.00 0.00 H new ATOM 0 HG23 THR A 21 18.631 -6.672 2.005 1.00 0.00 H new ATOM 319 N HIS A 22 19.996 -3.229 0.323 1.00 0.00 N ATOM 320 CA HIS A 22 19.233 -1.977 0.579 1.00 0.00 C ATOM 321 C HIS A 22 18.970 -1.230 -0.728 1.00 0.00 C ATOM 322 O HIS A 22 17.850 -1.136 -1.184 1.00 0.00 O ATOM 323 CB HIS A 22 20.122 -1.131 1.486 1.00 0.00 C ATOM 324 CG HIS A 22 19.503 0.227 1.626 1.00 0.00 C ATOM 325 ND1 HIS A 22 18.659 0.539 2.674 1.00 0.00 N ATOM 326 CD2 HIS A 22 19.556 1.348 0.836 1.00 0.00 C ATOM 327 CE1 HIS A 22 18.231 1.801 2.488 1.00 0.00 C ATOM 328 NE2 HIS A 22 18.750 2.338 1.385 1.00 0.00 N ATOM 0 H HIS A 22 20.996 -3.104 0.164 1.00 0.00 H new ATOM 0 HA HIS A 22 18.265 -2.189 1.033 1.00 0.00 H new ATOM 0 HB2 HIS A 22 20.225 -1.603 2.463 1.00 0.00 H new ATOM 0 HB3 HIS A 22 21.124 -1.049 1.065 1.00 0.00 H new ATOM 0 HD1 HIS A 22 18.406 -0.075 3.448 1.00 0.00 H new ATOM 0 HD2 HIS A 22 20.134 1.446 -0.071 1.00 0.00 H new ATOM 0 HE1 HIS A 22 17.551 2.315 3.151 1.00 0.00 H new ATOM 336 N VAL A 23 19.993 -0.691 -1.335 1.00 0.00 N ATOM 337 CA VAL A 23 19.781 0.057 -2.611 1.00 0.00 C ATOM 338 C VAL A 23 18.819 -0.710 -3.526 1.00 0.00 C ATOM 339 O VAL A 23 18.173 -0.137 -4.380 1.00 0.00 O ATOM 340 CB VAL A 23 21.164 0.165 -3.248 1.00 0.00 C ATOM 341 CG1 VAL A 23 22.122 0.852 -2.273 1.00 0.00 C ATOM 342 CG2 VAL A 23 21.686 -1.235 -3.577 1.00 0.00 C ATOM 0 H VAL A 23 20.958 -0.734 -1.008 1.00 0.00 H new ATOM 0 HA VAL A 23 19.337 1.038 -2.442 1.00 0.00 H new ATOM 0 HB VAL A 23 21.097 0.751 -4.165 1.00 0.00 H new ATOM 0 HG11 VAL A 23 23.110 0.929 -2.727 1.00 0.00 H new ATOM 0 HG12 VAL A 23 21.750 1.850 -2.040 1.00 0.00 H new ATOM 0 HG13 VAL A 23 22.189 0.267 -1.356 1.00 0.00 H new ATOM 0 HG21 VAL A 23 22.674 -1.158 -4.032 1.00 0.00 H new ATOM 0 HG22 VAL A 23 21.753 -1.823 -2.661 1.00 0.00 H new ATOM 0 HG23 VAL A 23 21.004 -1.724 -4.272 1.00 0.00 H new ATOM 352 N LYS A 24 18.717 -2.002 -3.355 1.00 0.00 N ATOM 353 CA LYS A 24 17.796 -2.802 -4.215 1.00 0.00 C ATOM 354 C LYS A 24 16.455 -2.083 -4.394 1.00 0.00 C ATOM 355 O LYS A 24 15.755 -2.308 -5.358 1.00 0.00 O ATOM 356 CB LYS A 24 17.603 -4.122 -3.469 1.00 0.00 C ATOM 357 CG LYS A 24 18.305 -5.248 -4.231 1.00 0.00 C ATOM 358 CD LYS A 24 18.342 -6.507 -3.362 1.00 0.00 C ATOM 359 CE LYS A 24 17.275 -7.493 -3.845 1.00 0.00 C ATOM 360 NZ LYS A 24 16.210 -7.447 -2.805 1.00 0.00 N ATOM 0 H LYS A 24 19.232 -2.538 -2.657 1.00 0.00 H new ATOM 0 HA LYS A 24 18.202 -2.952 -5.215 1.00 0.00 H new ATOM 0 HB2 LYS A 24 18.008 -4.044 -2.460 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.540 -4.344 -3.370 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.780 -5.453 -5.164 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.318 -4.946 -4.495 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.328 -6.968 -3.413 1.00 0.00 H new ATOM 0 HD3 LYS A 24 18.166 -6.247 -2.318 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.886 -7.206 -4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.684 -8.498 -3.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.442 -8.098 -3.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.608 -7.731 -1.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.835 -6.480 -2.735 1.00 0.00 H new ATOM 374 N ILE A 25 16.089 -1.218 -3.487 1.00 0.00 N ATOM 375 CA ILE A 25 14.794 -0.493 -3.648 1.00 0.00 C ATOM 376 C ILE A 25 14.984 0.659 -4.629 1.00 0.00 C ATOM 377 O ILE A 25 14.322 0.742 -5.644 1.00 0.00 O ATOM 378 CB ILE A 25 14.448 0.053 -2.270 1.00 0.00 C ATOM 379 CG1 ILE A 25 14.648 -1.034 -1.216 1.00 0.00 C ATOM 380 CG2 ILE A 25 12.989 0.510 -2.261 1.00 0.00 C ATOM 381 CD1 ILE A 25 15.606 -0.519 -0.144 1.00 0.00 C ATOM 0 H ILE A 25 16.623 -0.983 -2.650 1.00 0.00 H new ATOM 0 HA ILE A 25 14.005 -1.141 -4.030 1.00 0.00 H new ATOM 0 HB ILE A 25 15.099 0.896 -2.041 1.00 0.00 H new ATOM 0 HG12 ILE A 25 13.692 -1.304 -0.768 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.050 -1.936 -1.677 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.737 0.902 -1.276 1.00 0.00 H new ATOM 0 HG22 ILE A 25 12.847 1.290 -3.009 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.341 -0.336 -2.492 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.754 -1.290 0.612 1.00 0.00 H new ATOM 0 HD12 ILE A 25 16.564 -0.271 -0.601 1.00 0.00 H new ATOM 0 HD13 ILE A 25 15.185 0.371 0.323 1.00 0.00 H new ATOM 393 N HIS A 26 15.902 1.539 -4.342 1.00 0.00 N ATOM 394 CA HIS A 26 16.152 2.673 -5.272 1.00 0.00 C ATOM 395 C HIS A 26 16.398 2.108 -6.668 1.00 0.00 C ATOM 396 O HIS A 26 16.217 2.776 -7.667 1.00 0.00 O ATOM 397 CB HIS A 26 17.405 3.368 -4.737 1.00 0.00 C ATOM 398 CG HIS A 26 17.269 3.572 -3.253 1.00 0.00 C ATOM 399 ND1 HIS A 26 16.035 3.598 -2.620 1.00 0.00 N ATOM 400 CD2 HIS A 26 18.202 3.753 -2.263 1.00 0.00 C ATOM 401 CE1 HIS A 26 16.257 3.790 -1.306 1.00 0.00 C ATOM 402 NE2 HIS A 26 17.557 3.894 -1.037 1.00 0.00 N ATOM 0 H HIS A 26 16.487 1.522 -3.507 1.00 0.00 H new ATOM 0 HA HIS A 26 15.317 3.370 -5.334 1.00 0.00 H new ATOM 0 HB2 HIS A 26 18.288 2.766 -4.953 1.00 0.00 H new ATOM 0 HB3 HIS A 26 17.543 4.327 -5.236 1.00 0.00 H new ATOM 0 HD1 HIS A 26 15.125 3.491 -3.068 1.00 0.00 H new ATOM 0 HD2 HIS A 26 19.271 3.782 -2.412 1.00 0.00 H new ATOM 0 HE1 HIS A 26 15.477 3.852 -0.562 1.00 0.00 H new ATOM 410 N THR A 27 16.795 0.867 -6.734 1.00 0.00 N ATOM 411 CA THR A 27 17.040 0.230 -8.053 1.00 0.00 C ATOM 412 C THR A 27 15.941 -0.797 -8.336 1.00 0.00 C ATOM 413 O THR A 27 15.805 -1.289 -9.439 1.00 0.00 O ATOM 414 CB THR A 27 18.409 -0.446 -7.929 1.00 0.00 C ATOM 415 OG1 THR A 27 18.916 -0.723 -9.228 1.00 0.00 O ATOM 416 CG2 THR A 27 18.277 -1.752 -7.145 1.00 0.00 C ATOM 0 H THR A 27 16.960 0.267 -5.926 1.00 0.00 H new ATOM 0 HA THR A 27 17.029 0.946 -8.875 1.00 0.00 H new ATOM 0 HB THR A 27 19.092 0.220 -7.401 1.00 0.00 H new ATOM 0 HG1 THR A 27 19.793 -1.154 -9.152 1.00 0.00 H new ATOM 0 HG21 THR A 27 19.255 -2.227 -7.061 1.00 0.00 H new ATOM 0 HG22 THR A 27 17.890 -1.540 -6.148 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.592 -2.421 -7.666 1.00 0.00 H new ATOM 424 N GLY A 28 15.153 -1.124 -7.344 1.00 0.00 N ATOM 425 CA GLY A 28 14.064 -2.118 -7.557 1.00 0.00 C ATOM 426 C GLY A 28 12.851 -1.423 -8.177 1.00 0.00 C ATOM 427 O GLY A 28 11.814 -1.397 -7.534 1.00 0.00 O ATOM 428 OXT GLY A 28 12.979 -0.928 -9.285 1.00 0.00 O ATOM 0 H GLY A 28 15.218 -0.746 -6.399 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.411 -2.918 -8.211 1.00 0.00 H new ATOM 0 HA3 GLY A 28 13.787 -2.578 -6.609 1.00 0.00 H new