USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 228 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 34 VAL C :(NH2R) USER MOD Set 1.1: A 1 CYS SG : rot 180:sc= 0.49 USER MOD Set 1.2: A 18 CYS SG : rot -7:sc= 0.00171 USER MOD Set 1.3: A 28 SER OG : rot 109:sc= -0.192 USER MOD Single : A 1 CYS N :NH3+ 152:sc= 0.21 (180deg=0.0674) USER MOD Single : A 3 LYS NZ :NH3+ 155:sc= -0.165 (180deg=-0.71) USER MOD Single : A 6 LYS NZ :NH3+ 173:sc= 1.31 (180deg=1.18) USER MOD Single : A 7 LYS NZ :NH3+ -134:sc= 1.2 (180deg=-0.904) USER MOD Single : A 12 SER OG : rot 180:sc= 0.0176 USER MOD Single : A 23 ASN : amide:sc= -0.938 K(o=-0.94,f=-5.7!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 155:sc= 0.479 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 8.217 1.752 -3.520 1.00 0.00 N ATOM 2 CA CYS A 1 7.139 0.784 -3.625 1.00 0.00 C ATOM 3 C CYS A 1 7.641 -0.497 -4.285 1.00 0.00 C ATOM 4 O CYS A 1 8.403 -0.444 -5.253 1.00 0.00 O ATOM 5 CB CYS A 1 5.978 1.375 -4.425 1.00 0.00 C ATOM 6 SG CYS A 1 5.298 2.893 -3.716 1.00 0.00 S ATOM 0 H3 CYS A 1 7.822 2.714 -3.532 1.00 0.00 H new ATOM 0 HA CYS A 1 6.785 0.542 -2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.316 1.580 -5.441 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.184 0.632 -4.497 1.00 0.00 H new ATOM 0 HG CYS A 1 4.322 3.321 -4.461 1.00 0.00 H new ATOM 12 N PRO A 2 7.233 -1.666 -3.758 1.00 0.00 N ATOM 13 CA PRO A 2 7.653 -2.967 -4.287 1.00 0.00 C ATOM 14 C PRO A 2 7.444 -3.087 -5.795 1.00 0.00 C ATOM 15 O PRO A 2 6.337 -2.882 -6.301 1.00 0.00 O ATOM 16 CB PRO A 2 6.753 -3.957 -3.545 1.00 0.00 C ATOM 17 CG PRO A 2 6.414 -3.273 -2.268 1.00 0.00 C ATOM 18 CD PRO A 2 6.345 -1.805 -2.588 1.00 0.00 C ATOM 0 HA PRO A 2 8.719 -3.138 -4.138 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.857 -4.187 -4.121 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.267 -4.901 -3.365 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.463 -3.631 -1.874 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.169 -3.471 -1.507 1.00 0.00 H new ATOM 0 HD2 PRO A 2 5.327 -1.492 -2.817 1.00 0.00 H new ATOM 0 HD3 PRO A 2 6.685 -1.195 -1.751 1.00 0.00 H new ATOM 26 N LYS A 3 8.522 -3.421 -6.500 1.00 0.00 N ATOM 27 CA LYS A 3 8.493 -3.575 -7.953 1.00 0.00 C ATOM 28 C LYS A 3 7.878 -4.920 -8.347 1.00 0.00 C ATOM 29 O LYS A 3 8.501 -5.739 -9.031 1.00 0.00 O ATOM 30 CB LYS A 3 9.909 -3.440 -8.532 1.00 0.00 C ATOM 31 CG LYS A 3 10.899 -4.462 -7.993 1.00 0.00 C ATOM 32 CD LYS A 3 12.208 -4.431 -8.762 1.00 0.00 C ATOM 33 CE LYS A 3 13.035 -5.678 -8.496 1.00 0.00 C ATOM 34 NZ LYS A 3 12.327 -6.914 -8.933 1.00 0.00 N ATOM 0 H LYS A 3 9.437 -3.592 -6.083 1.00 0.00 H new ATOM 0 HA LYS A 3 7.869 -2.783 -8.368 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.858 -3.536 -9.617 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.284 -2.439 -8.318 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.091 -4.263 -6.939 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.463 -5.459 -8.055 1.00 0.00 H new ATOM 0 HD2 LYS A 3 12.003 -4.349 -9.829 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.778 -3.547 -8.478 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.988 -5.601 -9.019 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.260 -5.745 -7.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 13.023 -7.659 -9.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.690 -7.235 -8.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.773 -6.712 -9.790 1.00 0.00 H new ATOM 48 N ILE A 4 6.656 -5.141 -7.902 1.00 0.00 N ATOM 49 CA ILE A 4 5.942 -6.372 -8.185 1.00 0.00 C ATOM 50 C ILE A 4 4.442 -6.097 -8.228 1.00 0.00 C ATOM 51 O ILE A 4 3.949 -5.213 -7.520 1.00 0.00 O ATOM 52 CB ILE A 4 6.259 -7.462 -7.128 1.00 0.00 C ATOM 53 CG1 ILE A 4 5.582 -8.789 -7.491 1.00 0.00 C ATOM 54 CG2 ILE A 4 5.836 -7.005 -5.736 1.00 0.00 C ATOM 55 CD1 ILE A 4 5.915 -9.924 -6.545 1.00 0.00 C ATOM 0 H ILE A 4 6.131 -4.475 -7.336 1.00 0.00 H new ATOM 0 HA ILE A 4 6.270 -6.745 -9.155 1.00 0.00 H new ATOM 0 HB ILE A 4 7.337 -7.622 -7.122 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.502 -8.644 -7.503 1.00 0.00 H new ATOM 0 HG13 ILE A 4 5.877 -9.072 -8.501 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.068 -7.785 -5.011 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.374 -6.094 -5.473 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.764 -6.809 -5.728 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.399 -10.829 -6.867 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.991 -10.098 -6.550 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.594 -9.663 -5.536 1.00 0.00 H new ATOM 67 N LEU A 5 3.726 -6.838 -9.067 1.00 0.00 N ATOM 68 CA LEU A 5 2.288 -6.665 -9.199 1.00 0.00 C ATOM 69 C LEU A 5 1.606 -6.931 -7.861 1.00 0.00 C ATOM 70 O LEU A 5 1.862 -7.942 -7.207 1.00 0.00 O ATOM 71 CB LEU A 5 1.707 -7.581 -10.291 1.00 0.00 C ATOM 72 CG LEU A 5 1.820 -9.093 -10.046 1.00 0.00 C ATOM 73 CD1 LEU A 5 0.810 -9.840 -10.903 1.00 0.00 C ATOM 74 CD2 LEU A 5 3.226 -9.593 -10.350 1.00 0.00 C ATOM 0 H LEU A 5 4.120 -7.564 -9.665 1.00 0.00 H new ATOM 0 HA LEU A 5 2.098 -5.635 -9.499 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.653 -7.334 -10.419 1.00 0.00 H new ATOM 0 HB3 LEU A 5 2.206 -7.349 -11.232 1.00 0.00 H new ATOM 0 HG LEU A 5 1.608 -9.281 -8.993 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.900 -10.911 -10.721 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.197 -9.511 -10.648 1.00 0.00 H new ATOM 0 HD13 LEU A 5 1.003 -9.634 -11.956 1.00 0.00 H new ATOM 0 HD21 LEU A 5 3.278 -10.666 -10.168 1.00 0.00 H new ATOM 0 HD22 LEU A 5 3.467 -9.390 -11.393 1.00 0.00 H new ATOM 0 HD23 LEU A 5 3.941 -9.081 -9.706 1.00 0.00 H new ATOM 86 N LYS A 6 0.752 -6.011 -7.453 1.00 0.00 N ATOM 87 CA LYS A 6 0.052 -6.133 -6.188 1.00 0.00 C ATOM 88 C LYS A 6 -1.396 -5.687 -6.329 1.00 0.00 C ATOM 89 O LYS A 6 -1.682 -4.622 -6.871 1.00 0.00 O ATOM 90 CB LYS A 6 0.776 -5.325 -5.104 1.00 0.00 C ATOM 91 CG LYS A 6 1.291 -3.972 -5.582 1.00 0.00 C ATOM 92 CD LYS A 6 2.227 -3.341 -4.564 1.00 0.00 C ATOM 93 CE LYS A 6 2.893 -2.087 -5.112 1.00 0.00 C ATOM 94 NZ LYS A 6 1.902 -1.033 -5.462 1.00 0.00 N ATOM 0 H LYS A 6 0.526 -5.168 -7.981 1.00 0.00 H new ATOM 0 HA LYS A 6 0.049 -7.181 -5.889 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.096 -5.169 -4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.615 -5.910 -4.728 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.813 -4.095 -6.531 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.449 -3.305 -5.766 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.668 -3.092 -3.662 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.991 -4.063 -4.276 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.592 -1.696 -4.372 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.476 -2.344 -5.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.402 -0.158 -5.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.326 -1.351 -6.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.284 -0.852 -4.645 1.00 0.00 H new ATOM 108 N LYS A 7 -2.295 -6.528 -5.842 1.00 0.00 N ATOM 109 CA LYS A 7 -3.728 -6.272 -5.902 1.00 0.00 C ATOM 110 C LYS A 7 -4.386 -6.864 -4.663 1.00 0.00 C ATOM 111 O LYS A 7 -3.875 -7.840 -4.101 1.00 0.00 O ATOM 112 CB LYS A 7 -4.340 -6.899 -7.167 1.00 0.00 C ATOM 113 CG LYS A 7 -4.519 -8.416 -7.090 1.00 0.00 C ATOM 114 CD LYS A 7 -3.187 -9.155 -7.070 1.00 0.00 C ATOM 115 CE LYS A 7 -3.315 -10.526 -6.420 1.00 0.00 C ATOM 116 NZ LYS A 7 -3.632 -10.427 -4.964 1.00 0.00 N ATOM 0 H LYS A 7 -2.052 -7.411 -5.392 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.898 -5.196 -5.938 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.310 -6.439 -7.354 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.705 -6.662 -8.020 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.085 -8.668 -6.193 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.107 -8.754 -7.943 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.818 -9.268 -8.089 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.450 -8.562 -6.528 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.097 -11.094 -6.924 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.384 -11.078 -6.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.020 -11.077 -4.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.469 -9.453 -4.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.628 -10.683 -4.807 1.00 0.00 H new ATOM 130 N CYS A 8 -5.488 -6.285 -4.227 1.00 0.00 N ATOM 131 CA CYS A 8 -6.166 -6.773 -3.038 1.00 0.00 C ATOM 132 C CYS A 8 -7.660 -6.470 -3.068 1.00 0.00 C ATOM 133 O CYS A 8 -8.086 -5.436 -3.573 1.00 0.00 O ATOM 134 CB CYS A 8 -5.529 -6.137 -1.799 1.00 0.00 C ATOM 135 SG CYS A 8 -5.303 -4.333 -1.927 1.00 0.00 S ATOM 0 H CYS A 8 -5.932 -5.482 -4.673 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.055 -7.857 -3.005 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.151 -6.354 -0.931 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.560 -6.603 -1.621 1.00 0.00 H new ATOM 140 N ARG A 9 -8.446 -7.370 -2.487 1.00 0.00 N ATOM 141 CA ARG A 9 -9.890 -7.189 -2.397 1.00 0.00 C ATOM 142 C ARG A 9 -10.232 -6.936 -0.936 1.00 0.00 C ATOM 143 O ARG A 9 -11.391 -6.962 -0.519 1.00 0.00 O ATOM 144 CB ARG A 9 -10.667 -8.404 -2.940 1.00 0.00 C ATOM 145 CG ARG A 9 -10.320 -9.730 -2.273 1.00 0.00 C ATOM 146 CD ARG A 9 -9.089 -10.365 -2.901 1.00 0.00 C ATOM 147 NE ARG A 9 -8.527 -11.425 -2.066 1.00 0.00 N ATOM 148 CZ ARG A 9 -9.006 -12.660 -1.970 1.00 0.00 C ATOM 149 NH1 ARG A 9 -10.050 -13.042 -2.701 1.00 0.00 N ATOM 150 NH2 ARG A 9 -8.423 -13.517 -1.141 1.00 0.00 N ATOM 0 H ARG A 9 -8.105 -8.236 -2.070 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.186 -6.342 -3.016 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.734 -8.220 -2.818 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -10.478 -8.490 -4.010 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -10.145 -9.568 -1.209 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -11.166 -10.413 -2.357 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -9.351 -10.774 -3.877 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -8.333 -9.598 -3.070 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.701 -11.198 -1.513 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -10.491 -12.384 -3.343 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -10.409 -13.993 -2.619 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.618 -13.224 -0.588 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.780 -14.469 -1.057 1.00 0.00 H new ATOM 164 N ARG A 10 -9.167 -6.697 -0.180 1.00 0.00 N ATOM 165 CA ARG A 10 -9.215 -6.423 1.243 1.00 0.00 C ATOM 166 C ARG A 10 -7.801 -6.200 1.737 1.00 0.00 C ATOM 167 O ARG A 10 -6.842 -6.587 1.071 1.00 0.00 O ATOM 168 CB ARG A 10 -9.870 -7.559 2.033 1.00 0.00 C ATOM 169 CG ARG A 10 -9.344 -8.943 1.689 1.00 0.00 C ATOM 170 CD ARG A 10 -10.132 -10.024 2.407 1.00 0.00 C ATOM 171 NE ARG A 10 -11.562 -9.950 2.097 1.00 0.00 N ATOM 172 CZ ARG A 10 -12.484 -10.749 2.632 1.00 0.00 C ATOM 173 NH1 ARG A 10 -12.128 -11.688 3.506 1.00 0.00 N ATOM 174 NH2 ARG A 10 -13.762 -10.607 2.297 1.00 0.00 N ATOM 0 H ARG A 10 -8.219 -6.689 -0.556 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.826 -5.534 1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -9.719 -7.380 3.098 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -10.945 -7.537 1.855 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -9.404 -9.100 0.612 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -8.291 -9.013 1.963 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -9.748 -11.004 2.122 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -9.987 -9.926 3.483 1.00 0.00 H new ATOM 0 HE ARG A 10 -11.871 -9.243 1.430 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.148 -11.797 3.767 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -12.835 -12.299 3.915 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.037 -9.886 1.630 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.468 -11.219 2.707 1.00 0.00 H new ATOM 188 N ASP A 11 -7.680 -5.569 2.887 1.00 0.00 N ATOM 189 CA ASP A 11 -6.371 -5.270 3.472 1.00 0.00 C ATOM 190 C ASP A 11 -5.576 -6.550 3.735 1.00 0.00 C ATOM 191 O ASP A 11 -4.350 -6.546 3.754 1.00 0.00 O ATOM 192 CB ASP A 11 -6.540 -4.486 4.772 1.00 0.00 C ATOM 193 CG ASP A 11 -5.403 -3.510 5.008 1.00 0.00 C ATOM 194 OD1 ASP A 11 -4.603 -3.291 4.071 1.00 0.00 O ATOM 195 OD2 ASP A 11 -5.334 -2.940 6.113 1.00 0.00 O ATOM 0 H ASP A 11 -8.472 -5.248 3.444 1.00 0.00 H new ATOM 0 HA ASP A 11 -5.815 -4.664 2.756 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.484 -3.941 4.745 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.598 -5.182 5.609 1.00 0.00 H new ATOM 200 N SER A 12 -6.299 -7.643 3.942 1.00 0.00 N ATOM 201 CA SER A 12 -5.700 -8.946 4.215 1.00 0.00 C ATOM 202 C SER A 12 -4.770 -9.418 3.089 1.00 0.00 C ATOM 203 O SER A 12 -3.848 -10.193 3.332 1.00 0.00 O ATOM 204 CB SER A 12 -6.811 -9.970 4.432 1.00 0.00 C ATOM 205 OG SER A 12 -7.822 -9.443 5.278 1.00 0.00 O ATOM 0 H SER A 12 -7.319 -7.653 3.926 1.00 0.00 H new ATOM 0 HA SER A 12 -5.087 -8.847 5.111 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.244 -10.253 3.472 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.396 -10.876 4.874 1.00 0.00 H new ATOM 0 HG SER A 12 -8.526 -10.113 5.404 1.00 0.00 H new ATOM 211 N ASP A 13 -5.016 -8.962 1.861 1.00 0.00 N ATOM 212 CA ASP A 13 -4.189 -9.362 0.719 1.00 0.00 C ATOM 213 C ASP A 13 -2.955 -8.481 0.608 1.00 0.00 C ATOM 214 O ASP A 13 -2.307 -8.441 -0.441 1.00 0.00 O ATOM 215 CB ASP A 13 -4.959 -9.248 -0.600 1.00 0.00 C ATOM 216 CG ASP A 13 -6.315 -9.913 -0.588 1.00 0.00 C ATOM 217 OD1 ASP A 13 -6.387 -11.152 -0.461 1.00 0.00 O ATOM 218 OD2 ASP A 13 -7.322 -9.193 -0.749 1.00 0.00 O ATOM 0 H ASP A 13 -5.775 -8.320 1.631 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.903 -10.399 0.893 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.087 -8.193 -0.842 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.359 -9.688 -1.397 1.00 0.00 H new ATOM 223 N CYS A 14 -2.645 -7.755 1.665 1.00 0.00 N ATOM 224 CA CYS A 14 -1.507 -6.859 1.643 1.00 0.00 C ATOM 225 C CYS A 14 -0.567 -7.132 2.814 1.00 0.00 C ATOM 226 O CYS A 14 -1.007 -7.429 3.924 1.00 0.00 O ATOM 227 CB CYS A 14 -1.991 -5.409 1.678 1.00 0.00 C ATOM 228 SG CYS A 14 -0.898 -4.249 0.802 1.00 0.00 S ATOM 0 H CYS A 14 -3.162 -7.768 2.544 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.951 -7.032 0.722 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.987 -5.358 1.238 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.084 -5.092 2.717 1.00 0.00 H new ATOM 233 N PRO A 15 0.753 -7.035 2.575 1.00 0.00 N ATOM 234 CA PRO A 15 1.766 -7.261 3.605 1.00 0.00 C ATOM 235 C PRO A 15 1.787 -6.137 4.636 1.00 0.00 C ATOM 236 O PRO A 15 1.364 -5.022 4.350 1.00 0.00 O ATOM 237 CB PRO A 15 3.075 -7.289 2.817 1.00 0.00 C ATOM 238 CG PRO A 15 2.803 -6.448 1.622 1.00 0.00 C ATOM 239 CD PRO A 15 1.357 -6.684 1.278 1.00 0.00 C ATOM 0 HA PRO A 15 1.581 -8.173 4.173 1.00 0.00 H new ATOM 0 HB2 PRO A 15 3.902 -6.890 3.405 1.00 0.00 H new ATOM 0 HB3 PRO A 15 3.347 -8.306 2.534 1.00 0.00 H new ATOM 0 HG2 PRO A 15 2.988 -5.395 1.834 1.00 0.00 H new ATOM 0 HG3 PRO A 15 3.453 -6.725 0.792 1.00 0.00 H new ATOM 0 HD2 PRO A 15 0.896 -5.795 0.847 1.00 0.00 H new ATOM 0 HD3 PRO A 15 1.243 -7.487 0.550 1.00 0.00 H new ATOM 247 N GLY A 16 2.277 -6.446 5.830 1.00 0.00 N ATOM 248 CA GLY A 16 2.342 -5.468 6.910 1.00 0.00 C ATOM 249 C GLY A 16 3.064 -4.181 6.537 1.00 0.00 C ATOM 250 O GLY A 16 2.763 -3.119 7.080 1.00 0.00 O ATOM 0 H GLY A 16 2.636 -7.368 6.076 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.328 -5.225 7.228 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.844 -5.920 7.766 1.00 0.00 H new ATOM 254 N ALA A 17 4.020 -4.273 5.619 1.00 0.00 N ATOM 255 CA ALA A 17 4.784 -3.104 5.187 1.00 0.00 C ATOM 256 C ALA A 17 3.997 -2.241 4.198 1.00 0.00 C ATOM 257 O ALA A 17 4.535 -1.299 3.616 1.00 0.00 O ATOM 258 CB ALA A 17 6.104 -3.542 4.570 1.00 0.00 C ATOM 0 H ALA A 17 4.286 -5.144 5.159 1.00 0.00 H new ATOM 0 HA ALA A 17 4.981 -2.494 6.068 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.666 -2.664 4.251 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.684 -4.096 5.308 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.909 -4.180 3.708 1.00 0.00 H new ATOM 264 N CYS A 18 2.725 -2.558 4.012 1.00 0.00 N ATOM 265 CA CYS A 18 1.871 -1.813 3.101 1.00 0.00 C ATOM 266 C CYS A 18 0.423 -1.904 3.560 1.00 0.00 C ATOM 267 O CYS A 18 0.123 -2.560 4.552 1.00 0.00 O ATOM 268 CB CYS A 18 1.980 -2.371 1.676 1.00 0.00 C ATOM 269 SG CYS A 18 3.661 -2.425 1.008 1.00 0.00 S ATOM 0 H CYS A 18 2.259 -3.333 4.484 1.00 0.00 H new ATOM 0 HA CYS A 18 2.197 -0.773 3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.567 -3.379 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.361 -1.764 1.015 1.00 0.00 H new ATOM 0 HG CYS A 18 4.472 -1.820 1.824 1.00 0.00 H new ATOM 275 N ILE A 19 -0.466 -1.262 2.819 1.00 0.00 N ATOM 276 CA ILE A 19 -1.895 -1.293 3.130 1.00 0.00 C ATOM 277 C ILE A 19 -2.696 -1.322 1.838 1.00 0.00 C ATOM 278 O ILE A 19 -2.258 -0.781 0.810 1.00 0.00 O ATOM 279 CB ILE A 19 -2.398 -0.100 4.001 1.00 0.00 C ATOM 280 CG1 ILE A 19 -2.504 1.206 3.192 1.00 0.00 C ATOM 281 CG2 ILE A 19 -1.515 0.102 5.227 1.00 0.00 C ATOM 282 CD1 ILE A 19 -1.178 1.827 2.812 1.00 0.00 C ATOM 0 H ILE A 19 -0.227 -0.710 1.995 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.045 -2.195 3.723 1.00 0.00 H new ATOM 0 HB ILE A 19 -3.402 -0.360 4.337 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -3.070 1.008 2.282 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.076 1.931 3.772 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.892 0.940 5.813 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.527 -0.801 5.837 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.494 0.312 4.909 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -1.354 2.741 2.245 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.614 2.062 3.715 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.609 1.125 2.202 1.00 0.00 H new ATOM 294 N CYS A 20 -3.852 -1.955 1.882 1.00 0.00 N ATOM 295 CA CYS A 20 -4.710 -2.055 0.714 1.00 0.00 C ATOM 296 C CYS A 20 -5.477 -0.754 0.511 1.00 0.00 C ATOM 297 O CYS A 20 -6.229 -0.317 1.382 1.00 0.00 O ATOM 298 CB CYS A 20 -5.682 -3.224 0.866 1.00 0.00 C ATOM 299 SG CYS A 20 -6.665 -3.576 -0.627 1.00 0.00 S ATOM 0 H CYS A 20 -4.221 -2.410 2.717 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.086 -2.234 -0.162 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.119 -4.117 1.136 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -6.360 -3.013 1.693 1.00 0.00 H new ATOM 304 N ARG A 21 -5.279 -0.129 -0.641 1.00 0.00 N ATOM 305 CA ARG A 21 -5.955 1.121 -0.950 1.00 0.00 C ATOM 306 C ARG A 21 -7.370 0.859 -1.452 1.00 0.00 C ATOM 307 O ARG A 21 -7.741 -0.280 -1.733 1.00 0.00 O ATOM 308 CB ARG A 21 -5.170 1.934 -1.980 1.00 0.00 C ATOM 309 CG ARG A 21 -3.697 2.111 -1.637 1.00 0.00 C ATOM 310 CD ARG A 21 -3.500 2.739 -0.261 1.00 0.00 C ATOM 311 NE ARG A 21 -4.066 4.091 -0.163 1.00 0.00 N ATOM 312 CZ ARG A 21 -3.593 5.162 -0.813 1.00 0.00 C ATOM 313 NH1 ARG A 21 -2.528 5.056 -1.603 1.00 0.00 N ATOM 314 NH2 ARG A 21 -4.183 6.344 -0.660 1.00 0.00 N ATOM 0 H ARG A 21 -4.657 -0.467 -1.375 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.013 1.703 -0.030 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.250 1.445 -2.951 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.630 2.917 -2.079 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -3.199 1.142 -1.667 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.222 2.737 -2.392 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.962 2.102 0.493 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.434 2.779 -0.035 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.876 4.223 0.443 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.065 4.154 -1.717 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -2.174 5.877 -2.095 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -4.994 6.434 -0.048 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.824 7.161 -1.154 1.00 0.00 H new ATOM 328 N GLY A 22 -8.151 1.925 -1.559 1.00 0.00 N ATOM 329 CA GLY A 22 -9.527 1.819 -2.018 1.00 0.00 C ATOM 330 C GLY A 22 -9.660 1.297 -3.437 1.00 0.00 C ATOM 331 O GLY A 22 -10.682 0.718 -3.793 1.00 0.00 O ATOM 0 H GLY A 22 -7.854 2.874 -1.334 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.075 1.159 -1.345 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.998 2.800 -1.956 1.00 0.00 H new ATOM 335 N ASN A 23 -8.635 1.510 -4.255 1.00 0.00 N ATOM 336 CA ASN A 23 -8.664 1.061 -5.646 1.00 0.00 C ATOM 337 C ASN A 23 -8.297 -0.420 -5.774 1.00 0.00 C ATOM 338 O ASN A 23 -8.170 -0.936 -6.881 1.00 0.00 O ATOM 339 CB ASN A 23 -7.735 1.919 -6.515 1.00 0.00 C ATOM 340 CG ASN A 23 -6.278 1.836 -6.100 1.00 0.00 C ATOM 341 OD1 ASN A 23 -5.926 2.126 -4.956 1.00 0.00 O ATOM 342 ND2 ASN A 23 -5.420 1.454 -7.030 1.00 0.00 N ATOM 0 H ASN A 23 -7.776 1.988 -3.982 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.687 1.180 -6.003 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -7.828 1.604 -7.554 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.061 2.958 -6.466 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.426 1.391 -6.812 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.752 1.222 -7.966 1.00 0.00 H new ATOM 349 N GLY A 24 -8.164 -1.098 -4.638 1.00 0.00 N ATOM 350 CA GLY A 24 -7.852 -2.518 -4.638 1.00 0.00 C ATOM 351 C GLY A 24 -6.399 -2.839 -4.953 1.00 0.00 C ATOM 352 O GLY A 24 -6.099 -3.898 -5.509 1.00 0.00 O ATOM 0 H GLY A 24 -8.267 -0.686 -3.710 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.100 -2.933 -3.661 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.489 -3.018 -5.368 1.00 0.00 H new ATOM 356 N TYR A 25 -5.491 -1.950 -4.573 1.00 0.00 N ATOM 357 CA TYR A 25 -4.065 -2.176 -4.794 1.00 0.00 C ATOM 358 C TYR A 25 -3.286 -1.841 -3.536 1.00 0.00 C ATOM 359 O TYR A 25 -3.722 -1.037 -2.715 1.00 0.00 O ATOM 360 CB TYR A 25 -3.496 -1.354 -5.955 1.00 0.00 C ATOM 361 CG TYR A 25 -3.981 -1.758 -7.337 1.00 0.00 C ATOM 362 CD1 TYR A 25 -5.319 -1.663 -7.695 1.00 0.00 C ATOM 363 CD2 TYR A 25 -3.086 -2.238 -8.285 1.00 0.00 C ATOM 364 CE1 TYR A 25 -5.751 -2.033 -8.954 1.00 0.00 C ATOM 365 CE2 TYR A 25 -3.511 -2.610 -9.546 1.00 0.00 C ATOM 366 CZ TYR A 25 -4.845 -2.506 -9.875 1.00 0.00 C ATOM 367 OH TYR A 25 -5.272 -2.874 -11.129 1.00 0.00 O ATOM 0 H TYR A 25 -5.713 -1.068 -4.112 1.00 0.00 H new ATOM 0 HA TYR A 25 -3.959 -3.230 -5.051 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -3.746 -0.306 -5.793 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -2.409 -1.430 -5.933 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -6.035 -1.293 -6.976 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -2.039 -2.322 -8.032 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -6.796 -1.951 -9.214 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -2.801 -2.981 -10.270 1.00 0.00 H new ATOM 0 HH TYR A 25 -4.507 -3.185 -11.657 1.00 0.00 H new ATOM 377 N CYS A 26 -2.139 -2.464 -3.397 1.00 0.00 N ATOM 378 CA CYS A 26 -1.285 -2.251 -2.235 1.00 0.00 C ATOM 379 C CYS A 26 -0.478 -0.966 -2.332 1.00 0.00 C ATOM 380 O CYS A 26 0.122 -0.660 -3.370 1.00 0.00 O ATOM 381 CB CYS A 26 -0.332 -3.425 -2.037 1.00 0.00 C ATOM 382 SG CYS A 26 -1.053 -4.827 -1.139 1.00 0.00 S ATOM 0 H CYS A 26 -1.767 -3.129 -4.076 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.953 -2.168 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.009 -3.770 -3.013 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.548 -3.076 -1.497 1.00 0.00 H new ATOM 387 N GLY A 27 -0.444 -0.243 -1.226 1.00 0.00 N ATOM 388 CA GLY A 27 0.310 0.988 -1.140 1.00 0.00 C ATOM 389 C GLY A 27 1.305 0.920 -0.004 1.00 0.00 C ATOM 390 O GLY A 27 0.986 0.382 1.056 1.00 0.00 O ATOM 0 H GLY A 27 -0.936 -0.494 -0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.833 1.168 -2.079 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.369 1.827 -0.987 1.00 0.00 H new ATOM 394 N SER A 28 2.509 1.431 -0.230 1.00 0.00 N ATOM 395 CA SER A 28 3.575 1.407 0.772 1.00 0.00 C ATOM 396 C SER A 28 3.305 2.359 1.942 1.00 0.00 C ATOM 397 O SER A 28 4.054 3.308 2.165 1.00 0.00 O ATOM 398 CB SER A 28 4.907 1.764 0.113 1.00 0.00 C ATOM 399 OG SER A 28 5.208 0.873 -0.946 1.00 0.00 O ATOM 0 H SER A 28 2.777 1.873 -1.109 1.00 0.00 H new ATOM 0 HA SER A 28 3.614 0.397 1.181 1.00 0.00 H new ATOM 0 HB2 SER A 28 4.866 2.785 -0.267 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.704 1.733 0.856 1.00 0.00 H new ATOM 0 HG SER A 28 5.112 1.339 -1.803 1.00 0.00 H new ATOM 405 N GLY A 29 2.237 2.100 2.688 1.00 0.00 N ATOM 406 CA GLY A 29 1.905 2.937 3.825 1.00 0.00 C ATOM 407 C GLY A 29 2.923 2.802 4.935 1.00 0.00 C ATOM 408 O GLY A 29 3.434 3.796 5.447 1.00 0.00 O ATOM 0 H GLY A 29 1.595 1.324 2.525 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.850 3.978 3.507 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.919 2.666 4.201 1.00 0.00 H new ATOM 412 N SER A 30 3.233 1.564 5.288 1.00 0.00 N ATOM 413 CA SER A 30 4.211 1.279 6.326 1.00 0.00 C ATOM 414 C SER A 30 5.617 1.259 5.725 1.00 0.00 C ATOM 415 O SER A 30 6.401 0.342 5.976 1.00 0.00 O ATOM 416 CB SER A 30 3.895 -0.066 6.977 1.00 0.00 C ATOM 417 OG SER A 30 2.501 -0.209 7.198 1.00 0.00 O ATOM 0 H SER A 30 2.817 0.734 4.866 1.00 0.00 H new ATOM 0 HA SER A 30 4.166 2.059 7.086 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.251 -0.875 6.339 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.427 -0.149 7.924 1.00 0.00 H new ATOM 0 HG SER A 30 2.270 -1.161 7.225 1.00 0.00 H new ATOM 423 N ASP A 31 5.912 2.272 4.920 1.00 0.00 N ATOM 424 CA ASP A 31 7.203 2.390 4.252 1.00 0.00 C ATOM 425 C ASP A 31 7.434 3.830 3.808 1.00 0.00 C ATOM 426 O ASP A 31 8.355 4.497 4.278 1.00 0.00 O ATOM 427 CB ASP A 31 7.244 1.444 3.041 1.00 0.00 C ATOM 428 CG ASP A 31 8.305 1.819 2.022 1.00 0.00 C ATOM 429 OD1 ASP A 31 9.505 1.749 2.346 1.00 0.00 O ATOM 430 OD2 ASP A 31 7.923 2.194 0.889 1.00 0.00 O ATOM 0 H ASP A 31 5.266 3.033 4.712 1.00 0.00 H new ATOM 0 HA ASP A 31 7.995 2.112 4.947 1.00 0.00 H new ATOM 0 HB2 ASP A 31 7.427 0.427 3.389 1.00 0.00 H new ATOM 0 HB3 ASP A 31 6.268 1.444 2.556 1.00 0.00 H new ATOM 435 N GLY A 32 6.570 4.304 2.917 1.00 0.00 N ATOM 436 CA GLY A 32 6.670 5.663 2.421 1.00 0.00 C ATOM 437 C GLY A 32 7.941 5.904 1.628 1.00 0.00 C ATOM 438 O GLY A 32 8.503 7.000 1.666 1.00 0.00 O ATOM 0 H GLY A 32 5.796 3.766 2.527 1.00 0.00 H new ATOM 0 HA2 GLY A 32 5.807 5.880 1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.634 6.356 3.262 1.00 0.00 H new ATOM 442 N GLY A 33 8.393 4.883 0.916 1.00 0.00 N ATOM 443 CA GLY A 33 9.599 5.002 0.132 1.00 0.00 C ATOM 444 C GLY A 33 9.469 4.337 -1.221 1.00 0.00 C ATOM 445 O GLY A 33 8.605 4.699 -2.023 1.00 0.00 O ATOM 0 H GLY A 33 7.941 3.970 0.869 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.839 6.056 -0.005 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.430 4.554 0.677 1.00 0.00 H new ATOM 449 N VAL A 34 10.331 3.365 -1.480 1.00 0.00 N ATOM 450 CA VAL A 34 10.312 2.652 -2.744 1.00 0.00 C ATOM 451 C VAL A 34 9.257 1.554 -2.732 1.00 0.00 C ATOM 452 O VAL A 34 9.395 0.549 -2.036 1.00 0.00 O ATOM 453 CB VAL A 34 11.686 2.029 -3.067 1.00 0.00 C ATOM 454 CG1 VAL A 34 11.679 1.392 -4.449 1.00 0.00 C ATOM 455 CG2 VAL A 34 12.787 3.073 -2.960 1.00 0.00 C ATOM 0 H VAL A 34 11.052 3.053 -0.830 1.00 0.00 H new ATOM 0 HA VAL A 34 10.069 3.382 -3.516 1.00 0.00 H new ATOM 0 HB VAL A 34 11.886 1.247 -2.335 1.00 0.00 H new ATOM 0 HG11 VAL A 34 12.658 0.959 -4.655 1.00 0.00 H new ATOM 0 HG12 VAL A 34 10.921 0.609 -4.485 1.00 0.00 H new ATOM 0 HG13 VAL A 34 11.453 2.151 -5.198 1.00 0.00 H new ATOM 0 HG21 VAL A 34 13.748 2.613 -3.192 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.592 3.881 -3.665 1.00 0.00 H new ATOM 0 HG23 VAL A 34 12.811 3.474 -1.947 1.00 0.00 H new TER 465 VAL A 34