USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 hydrogens (2 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 Single : A 1 GLY N :NH3+ -120:sc= 0.0762 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -170:sc= 0.822 (180deg=0.748) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.128 K(o=0.13,f=-2.5) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.334 -3.607 12.057 1.00 0.00 N ATOM 2 CA GLY A 1 -7.903 -2.822 10.873 1.00 0.00 C ATOM 3 C GLY A 1 -8.277 -3.497 9.557 1.00 0.00 C ATOM 4 O GLY A 1 -8.736 -4.641 9.545 1.00 0.00 O ATOM 0 H1 GLY A 1 -8.989 -3.039 12.631 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.813 -4.475 11.742 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.502 -3.858 12.629 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.358 -1.832 10.912 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.823 -2.678 10.910 1.00 0.00 H new ATOM 10 N VAL A 2 -8.076 -2.799 8.432 1.00 0.00 N ATOM 11 CA VAL A 2 -8.393 -3.256 7.061 1.00 0.00 C ATOM 12 C VAL A 2 -7.665 -2.365 6.050 1.00 0.00 C ATOM 13 O VAL A 2 -7.400 -1.197 6.335 1.00 0.00 O ATOM 14 CB VAL A 2 -9.925 -3.302 6.803 1.00 0.00 C ATOM 15 CG1 VAL A 2 -10.592 -1.915 6.851 1.00 0.00 C ATOM 16 CG2 VAL A 2 -10.279 -3.997 5.478 1.00 0.00 C ATOM 0 H VAL A 2 -7.672 -1.862 8.446 1.00 0.00 H new ATOM 0 HA VAL A 2 -8.041 -4.281 6.941 1.00 0.00 H new ATOM 0 HB VAL A 2 -10.324 -3.895 7.626 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.661 -2.018 6.663 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.438 -1.471 7.835 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.150 -1.272 6.090 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.361 -4.002 5.347 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.816 -3.460 4.650 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -9.911 -5.023 5.496 1.00 0.00 H new ATOM 26 N CYS A 3 -7.316 -2.910 4.884 1.00 0.00 N ATOM 27 CA CYS A 3 -6.737 -2.132 3.783 1.00 0.00 C ATOM 28 C CYS A 3 -7.857 -1.582 2.867 1.00 0.00 C ATOM 29 O CYS A 3 -8.591 -2.394 2.284 1.00 0.00 O ATOM 30 CB CYS A 3 -5.755 -3.017 2.999 1.00 0.00 C ATOM 31 SG CYS A 3 -4.938 -2.204 1.592 1.00 0.00 S ATOM 0 H CYS A 3 -7.426 -3.902 4.674 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.191 -1.277 4.183 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.989 -3.378 3.685 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.292 -3.891 2.632 1.00 0.00 H new ATOM 36 N PRO A 4 -8.026 -0.247 2.735 1.00 0.00 N ATOM 37 CA PRO A 4 -9.061 0.349 1.888 1.00 0.00 C ATOM 38 C PRO A 4 -8.739 0.211 0.392 1.00 0.00 C ATOM 39 O PRO A 4 -7.628 -0.146 0.003 1.00 0.00 O ATOM 40 CB PRO A 4 -9.160 1.812 2.336 1.00 0.00 C ATOM 41 CG PRO A 4 -7.752 2.122 2.836 1.00 0.00 C ATOM 42 CD PRO A 4 -7.319 0.800 3.464 1.00 0.00 C ATOM 0 HA PRO A 4 -10.016 -0.164 2.003 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.448 2.466 1.513 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -9.904 1.943 3.122 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -7.090 2.420 2.023 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -7.750 2.935 3.562 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -6.240 0.667 3.387 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -7.569 0.773 4.525 1.00 0.00 H new ATOM 50 N LYS A 5 -9.721 0.531 -0.459 1.00 0.00 N ATOM 51 CA LYS A 5 -9.682 0.395 -1.930 1.00 0.00 C ATOM 52 C LYS A 5 -8.795 1.433 -2.669 1.00 0.00 C ATOM 53 O LYS A 5 -9.046 1.785 -3.827 1.00 0.00 O ATOM 54 CB LYS A 5 -11.136 0.346 -2.450 1.00 0.00 C ATOM 55 CG LYS A 5 -11.937 1.640 -2.216 1.00 0.00 C ATOM 56 CD LYS A 5 -13.357 1.510 -2.783 1.00 0.00 C ATOM 57 CE LYS A 5 -14.141 2.807 -2.541 1.00 0.00 C ATOM 58 NZ LYS A 5 -15.524 2.720 -3.079 1.00 0.00 N ATOM 0 H LYS A 5 -10.609 0.910 -0.131 1.00 0.00 H new ATOM 0 HA LYS A 5 -9.174 -0.540 -2.165 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -11.120 0.131 -3.518 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -11.655 -0.481 -1.966 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -11.985 1.856 -1.149 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -11.427 2.480 -2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -13.313 1.296 -3.851 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -13.870 0.672 -2.311 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -14.179 3.016 -1.472 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -13.619 3.641 -3.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -16.024 3.614 -2.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -15.488 2.545 -4.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -16.029 1.940 -2.613 1.00 0.00 H new ATOM 72 N ILE A 6 -7.770 1.956 -1.992 1.00 0.00 N ATOM 73 CA ILE A 6 -6.830 2.983 -2.485 1.00 0.00 C ATOM 74 C ILE A 6 -5.805 2.420 -3.490 1.00 0.00 C ATOM 75 O ILE A 6 -5.632 1.203 -3.613 1.00 0.00 O ATOM 76 CB ILE A 6 -6.116 3.675 -1.293 1.00 0.00 C ATOM 77 CG1 ILE A 6 -5.227 2.687 -0.497 1.00 0.00 C ATOM 78 CG2 ILE A 6 -7.152 4.389 -0.405 1.00 0.00 C ATOM 79 CD1 ILE A 6 -4.405 3.339 0.618 1.00 0.00 C ATOM 0 H ILE A 6 -7.557 1.665 -1.038 1.00 0.00 H new ATOM 0 HA ILE A 6 -7.418 3.723 -3.027 1.00 0.00 H new ATOM 0 HB ILE A 6 -5.435 4.430 -1.686 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -5.862 1.915 -0.061 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -4.548 2.188 -1.189 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -6.644 4.872 0.430 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -7.679 5.140 -0.993 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -7.867 3.661 -0.022 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.811 2.578 1.125 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.742 4.090 0.189 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -5.076 3.813 1.335 1.00 0.00 H new ATOM 91 N LEU A 7 -5.082 3.322 -4.163 1.00 0.00 N ATOM 92 CA LEU A 7 -3.917 3.019 -5.001 1.00 0.00 C ATOM 93 C LEU A 7 -2.784 3.995 -4.638 1.00 0.00 C ATOM 94 O LEU A 7 -2.642 5.068 -5.228 1.00 0.00 O ATOM 95 CB LEU A 7 -4.348 3.061 -6.485 1.00 0.00 C ATOM 96 CG LEU A 7 -3.257 2.641 -7.494 1.00 0.00 C ATOM 97 CD1 LEU A 7 -2.819 1.179 -7.314 1.00 0.00 C ATOM 98 CD2 LEU A 7 -3.778 2.839 -8.924 1.00 0.00 C ATOM 0 H LEU A 7 -5.300 4.318 -4.138 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.528 2.016 -4.825 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.212 2.410 -6.615 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.673 4.073 -6.725 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.387 3.271 -7.310 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -2.051 0.936 -8.048 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.418 1.040 -6.310 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.677 0.522 -7.456 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.008 2.543 -9.636 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -4.667 2.227 -9.075 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.030 3.888 -9.078 1.00 0.00 H new ATOM 110 N LYS A 8 -2.002 3.625 -3.619 1.00 0.00 N ATOM 111 CA LYS A 8 -0.900 4.422 -3.053 1.00 0.00 C ATOM 112 C LYS A 8 0.460 3.808 -3.425 1.00 0.00 C ATOM 113 O LYS A 8 0.651 2.607 -3.247 1.00 0.00 O ATOM 114 CB LYS A 8 -1.090 4.491 -1.522 1.00 0.00 C ATOM 115 CG LYS A 8 -0.098 5.468 -0.871 1.00 0.00 C ATOM 116 CD LYS A 8 -0.228 5.528 0.653 1.00 0.00 C ATOM 117 CE LYS A 8 0.689 6.642 1.179 1.00 0.00 C ATOM 118 NZ LYS A 8 0.742 6.677 2.664 1.00 0.00 N ATOM 0 H LYS A 8 -2.120 2.729 -3.145 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.915 5.431 -3.465 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.110 4.802 -1.295 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.957 3.498 -1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.918 5.172 -1.132 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.256 6.465 -1.283 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.262 5.723 0.937 1.00 0.00 H new ATOM 0 HD3 LYS A 8 0.048 4.570 1.094 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.695 6.497 0.785 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.337 7.604 0.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.232 7.541 2.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.225 6.671 3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.257 5.843 3.013 1.00 0.00 H new ATOM 132 N LYS A 9 1.412 4.602 -3.926 1.00 0.00 N ATOM 133 CA LYS A 9 2.769 4.128 -4.263 1.00 0.00 C ATOM 134 C LYS A 9 3.537 3.633 -3.020 1.00 0.00 C ATOM 135 O LYS A 9 3.323 4.132 -1.910 1.00 0.00 O ATOM 136 CB LYS A 9 3.570 5.285 -4.895 1.00 0.00 C ATOM 137 CG LYS A 9 3.075 5.714 -6.281 1.00 0.00 C ATOM 138 CD LYS A 9 3.841 6.948 -6.776 1.00 0.00 C ATOM 139 CE LYS A 9 3.343 7.354 -8.169 1.00 0.00 C ATOM 140 NZ LYS A 9 4.043 8.564 -8.675 1.00 0.00 N ATOM 0 H LYS A 9 1.268 5.595 -4.112 1.00 0.00 H new ATOM 0 HA LYS A 9 2.660 3.294 -4.957 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.532 6.145 -4.227 1.00 0.00 H new ATOM 0 HB3 LYS A 9 4.616 4.987 -4.972 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.203 4.894 -6.987 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.009 5.935 -6.239 1.00 0.00 H new ATOM 0 HD2 LYS A 9 3.705 7.774 -6.078 1.00 0.00 H new ATOM 0 HD3 LYS A 9 4.909 6.733 -6.812 1.00 0.00 H new ATOM 0 HE2 LYS A 9 3.496 6.529 -8.864 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.270 7.544 -8.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 3.679 8.807 -9.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 3.877 9.359 -8.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.064 8.374 -8.736 1.00 0.00 H new ATOM 154 N CYS A 10 4.484 2.712 -3.210 1.00 0.00 N ATOM 155 CA CYS A 10 5.355 2.199 -2.133 1.00 0.00 C ATOM 156 C CYS A 10 6.649 1.520 -2.612 1.00 0.00 C ATOM 157 O CYS A 10 6.761 1.073 -3.755 1.00 0.00 O ATOM 158 CB CYS A 10 4.559 1.217 -1.251 1.00 0.00 C ATOM 159 SG CYS A 10 4.019 -0.298 -2.088 1.00 0.00 S ATOM 0 H CYS A 10 4.675 2.293 -4.120 1.00 0.00 H new ATOM 0 HA CYS A 10 5.673 3.077 -1.571 1.00 0.00 H new ATOM 0 HB2 CYS A 10 5.174 0.942 -0.394 1.00 0.00 H new ATOM 0 HB3 CYS A 10 3.681 1.732 -0.861 1.00 0.00 H new ATOM 164 N ARG A 11 7.612 1.422 -1.687 1.00 0.00 N ATOM 165 CA ARG A 11 8.835 0.607 -1.796 1.00 0.00 C ATOM 166 C ARG A 11 8.884 -0.482 -0.702 1.00 0.00 C ATOM 167 O ARG A 11 9.632 -1.453 -0.841 1.00 0.00 O ATOM 168 CB ARG A 11 10.083 1.511 -1.778 1.00 0.00 C ATOM 169 CG ARG A 11 10.450 2.068 -0.392 1.00 0.00 C ATOM 170 CD ARG A 11 11.541 3.141 -0.494 1.00 0.00 C ATOM 171 NE ARG A 11 11.987 3.608 0.833 1.00 0.00 N ATOM 172 CZ ARG A 11 11.345 4.435 1.652 1.00 0.00 C ATOM 173 NH1 ARG A 11 10.128 4.867 1.400 1.00 0.00 N ATOM 174 NH2 ARG A 11 11.931 4.844 2.757 1.00 0.00 N ATOM 0 H ARG A 11 7.561 1.929 -0.803 1.00 0.00 H new ATOM 0 HA ARG A 11 8.821 0.084 -2.752 1.00 0.00 H new ATOM 0 HB2 ARG A 11 10.931 0.945 -2.164 1.00 0.00 H new ATOM 0 HB3 ARG A 11 9.920 2.346 -2.459 1.00 0.00 H new ATOM 0 HG2 ARG A 11 9.563 2.492 0.079 1.00 0.00 H new ATOM 0 HG3 ARG A 11 10.794 1.256 0.249 1.00 0.00 H new ATOM 0 HD2 ARG A 11 12.394 2.739 -1.042 1.00 0.00 H new ATOM 0 HD3 ARG A 11 11.164 3.988 -1.068 1.00 0.00 H new ATOM 0 HE ARG A 11 12.888 3.257 1.158 1.00 0.00 H new ATOM 0 HH11 ARG A 11 9.646 4.568 0.552 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.667 5.501 2.052 1.00 0.00 H new ATOM 0 HH21 ARG A 11 12.874 4.526 2.982 1.00 0.00 H new ATOM 0 HH22 ARG A 11 11.442 5.479 3.389 1.00 0.00 H new ATOM 188 N ARG A 12 8.074 -0.330 0.360 1.00 0.00 N ATOM 189 CA ARG A 12 7.932 -1.247 1.502 1.00 0.00 C ATOM 190 C ARG A 12 6.651 -0.978 2.301 1.00 0.00 C ATOM 191 O ARG A 12 5.982 0.033 2.102 1.00 0.00 O ATOM 192 CB ARG A 12 9.191 -1.189 2.399 1.00 0.00 C ATOM 193 CG ARG A 12 9.396 0.184 3.068 1.00 0.00 C ATOM 194 CD ARG A 12 10.676 0.205 3.908 1.00 0.00 C ATOM 195 NE ARG A 12 10.848 1.507 4.580 1.00 0.00 N ATOM 196 CZ ARG A 12 11.794 1.812 5.464 1.00 0.00 C ATOM 197 NH1 ARG A 12 12.733 0.953 5.804 1.00 0.00 N ATOM 198 NH2 ARG A 12 11.807 3.001 6.025 1.00 0.00 N ATOM 0 H ARG A 12 7.466 0.484 0.448 1.00 0.00 H new ATOM 0 HA ARG A 12 7.841 -2.260 1.109 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.115 -1.955 3.171 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.069 -1.428 1.798 1.00 0.00 H new ATOM 0 HG2 ARG A 12 9.446 0.960 2.304 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.539 0.415 3.701 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.639 -0.590 4.653 1.00 0.00 H new ATOM 0 HD3 ARG A 12 11.537 0.005 3.270 1.00 0.00 H new ATOM 0 HE ARG A 12 10.180 2.241 4.345 1.00 0.00 H new ATOM 0 HH11 ARG A 12 12.749 0.023 5.386 1.00 0.00 H new ATOM 0 HH12 ARG A 12 13.444 1.218 6.485 1.00 0.00 H new ATOM 0 HH21 ARG A 12 11.093 3.687 5.782 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.531 3.237 6.703 1.00 0.00 H new ATOM 212 N ASP A 13 6.308 -1.893 3.210 1.00 0.00 N ATOM 213 CA ASP A 13 5.025 -1.892 3.935 1.00 0.00 C ATOM 214 C ASP A 13 4.827 -0.642 4.813 1.00 0.00 C ATOM 215 O ASP A 13 3.696 -0.228 5.053 1.00 0.00 O ATOM 216 CB ASP A 13 4.919 -3.152 4.809 1.00 0.00 C ATOM 217 CG ASP A 13 5.145 -4.455 4.033 1.00 0.00 C ATOM 218 OD1 ASP A 13 4.499 -4.638 2.977 1.00 0.00 O ATOM 219 OD2 ASP A 13 5.975 -5.283 4.480 1.00 0.00 O ATOM 0 H ASP A 13 6.918 -2.668 3.470 1.00 0.00 H new ATOM 0 HA ASP A 13 4.239 -1.882 3.180 1.00 0.00 H new ATOM 0 HB2 ASP A 13 5.649 -3.087 5.616 1.00 0.00 H new ATOM 0 HB3 ASP A 13 3.933 -3.181 5.273 1.00 0.00 H new ATOM 224 N SER A 14 5.921 -0.016 5.258 1.00 0.00 N ATOM 225 CA SER A 14 5.919 1.216 6.063 1.00 0.00 C ATOM 226 C SER A 14 5.323 2.441 5.334 1.00 0.00 C ATOM 227 O SER A 14 4.943 3.416 5.986 1.00 0.00 O ATOM 228 CB SER A 14 7.356 1.547 6.501 1.00 0.00 C ATOM 229 OG SER A 14 8.008 0.426 7.090 1.00 0.00 O ATOM 0 H SER A 14 6.861 -0.360 5.064 1.00 0.00 H new ATOM 0 HA SER A 14 5.277 1.016 6.921 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.929 1.887 5.638 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.336 2.371 7.215 1.00 0.00 H new ATOM 0 HG SER A 14 8.918 0.678 7.353 1.00 0.00 H new ATOM 235 N ASP A 15 5.214 2.407 3.997 1.00 0.00 N ATOM 236 CA ASP A 15 4.525 3.439 3.204 1.00 0.00 C ATOM 237 C ASP A 15 2.994 3.273 3.224 1.00 0.00 C ATOM 238 O ASP A 15 2.255 4.227 2.967 1.00 0.00 O ATOM 239 CB ASP A 15 4.985 3.354 1.738 1.00 0.00 C ATOM 240 CG ASP A 15 6.486 3.580 1.519 1.00 0.00 C ATOM 241 OD1 ASP A 15 7.037 4.582 2.037 1.00 0.00 O ATOM 242 OD2 ASP A 15 7.094 2.782 0.763 1.00 0.00 O ATOM 0 H ASP A 15 5.605 1.655 3.430 1.00 0.00 H new ATOM 0 HA ASP A 15 4.778 4.401 3.651 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.719 2.373 1.345 1.00 0.00 H new ATOM 0 HB3 ASP A 15 4.432 4.091 1.156 1.00 0.00 H new ATOM 247 N CYS A 16 2.508 2.062 3.509 1.00 0.00 N ATOM 248 CA CYS A 16 1.110 1.660 3.347 1.00 0.00 C ATOM 249 C CYS A 16 0.261 1.829 4.626 1.00 0.00 C ATOM 250 O CYS A 16 0.707 1.447 5.715 1.00 0.00 O ATOM 251 CB CYS A 16 1.093 0.227 2.804 1.00 0.00 C ATOM 252 SG CYS A 16 1.968 0.021 1.231 1.00 0.00 S ATOM 0 H CYS A 16 3.096 1.311 3.870 1.00 0.00 H new ATOM 0 HA CYS A 16 0.630 2.331 2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.539 -0.436 3.545 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.058 -0.089 2.676 1.00 0.00 H new ATOM 257 N PRO A 17 -0.957 2.407 4.508 1.00 0.00 N ATOM 258 CA PRO A 17 -1.779 2.788 5.652 1.00 0.00 C ATOM 259 C PRO A 17 -2.683 1.641 6.122 1.00 0.00 C ATOM 260 O PRO A 17 -2.978 0.714 5.366 1.00 0.00 O ATOM 261 CB PRO A 17 -2.586 3.976 5.133 1.00 0.00 C ATOM 262 CG PRO A 17 -2.890 3.569 3.695 1.00 0.00 C ATOM 263 CD PRO A 17 -1.575 2.912 3.280 1.00 0.00 C ATOM 0 HA PRO A 17 -1.183 3.036 6.530 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -3.497 4.131 5.712 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -2.017 4.904 5.180 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.731 2.878 3.633 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.135 4.427 3.069 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -1.752 2.101 2.573 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -0.922 3.630 2.784 1.00 0.00 H new ATOM 271 N GLY A 18 -3.144 1.707 7.377 1.00 0.00 N ATOM 272 CA GLY A 18 -4.055 0.709 7.952 1.00 0.00 C ATOM 273 C GLY A 18 -3.416 -0.681 7.996 1.00 0.00 C ATOM 274 O GLY A 18 -2.340 -0.857 8.571 1.00 0.00 O ATOM 0 H GLY A 18 -2.895 2.455 8.024 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.337 1.012 8.960 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -4.971 0.670 7.363 1.00 0.00 H new ATOM 278 N ALA A 19 -4.080 -1.665 7.377 1.00 0.00 N ATOM 279 CA ALA A 19 -3.572 -3.033 7.209 1.00 0.00 C ATOM 280 C ALA A 19 -2.942 -3.299 5.820 1.00 0.00 C ATOM 281 O ALA A 19 -2.613 -4.445 5.509 1.00 0.00 O ATOM 282 CB ALA A 19 -4.716 -4.009 7.519 1.00 0.00 C ATOM 0 H ALA A 19 -5.005 -1.530 6.970 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.749 -3.182 7.908 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.362 -5.033 7.401 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.055 -3.858 8.544 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -5.544 -3.829 6.833 1.00 0.00 H new ATOM 288 N CYS A 20 -2.785 -2.276 4.966 1.00 0.00 N ATOM 289 CA CYS A 20 -2.162 -2.429 3.642 1.00 0.00 C ATOM 290 C CYS A 20 -0.681 -2.843 3.733 1.00 0.00 C ATOM 291 O CYS A 20 0.056 -2.402 4.617 1.00 0.00 O ATOM 292 CB CYS A 20 -2.305 -1.144 2.812 1.00 0.00 C ATOM 293 SG CYS A 20 -3.985 -0.594 2.396 1.00 0.00 S ATOM 0 H CYS A 20 -3.085 -1.323 5.172 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.696 -3.235 3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.812 -0.337 3.354 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.757 -1.283 1.880 1.00 0.00 H new ATOM 298 N ILE A 21 -0.237 -3.648 2.767 1.00 0.00 N ATOM 299 CA ILE A 21 1.155 -4.084 2.551 1.00 0.00 C ATOM 300 C ILE A 21 1.609 -3.687 1.142 1.00 0.00 C ATOM 301 O ILE A 21 0.782 -3.513 0.245 1.00 0.00 O ATOM 302 CB ILE A 21 1.291 -5.611 2.778 1.00 0.00 C ATOM 303 CG1 ILE A 21 0.286 -6.439 1.943 1.00 0.00 C ATOM 304 CG2 ILE A 21 1.166 -5.920 4.281 1.00 0.00 C ATOM 305 CD1 ILE A 21 0.603 -7.938 1.903 1.00 0.00 C ATOM 0 H ILE A 21 -0.871 -4.039 2.071 1.00 0.00 H new ATOM 0 HA ILE A 21 1.802 -3.587 3.274 1.00 0.00 H new ATOM 0 HB ILE A 21 2.279 -5.912 2.428 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -0.714 -6.299 2.353 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.270 -6.053 0.924 1.00 0.00 H new ATOM 0 HG21 ILE A 21 1.262 -6.994 4.441 1.00 0.00 H new ATOM 0 HG22 ILE A 21 1.954 -5.400 4.826 1.00 0.00 H new ATOM 0 HG23 ILE A 21 0.194 -5.585 4.642 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -0.145 -8.452 1.299 1.00 0.00 H new ATOM 0 HD12 ILE A 21 1.590 -8.090 1.465 1.00 0.00 H new ATOM 0 HD13 ILE A 21 0.590 -8.340 2.916 1.00 0.00 H new ATOM 317 N CYS A 22 2.912 -3.544 0.915 1.00 0.00 N ATOM 318 CA CYS A 22 3.450 -3.193 -0.402 1.00 0.00 C ATOM 319 C CYS A 22 3.457 -4.418 -1.333 1.00 0.00 C ATOM 320 O CYS A 22 3.896 -5.505 -0.940 1.00 0.00 O ATOM 321 CB CYS A 22 4.843 -2.566 -0.245 1.00 0.00 C ATOM 322 SG CYS A 22 5.448 -1.709 -1.726 1.00 0.00 S ATOM 0 H CYS A 22 3.625 -3.667 1.634 1.00 0.00 H new ATOM 0 HA CYS A 22 2.805 -2.450 -0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.819 -1.860 0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.553 -3.349 0.023 1.00 0.00 H new ATOM 327 N ARG A 23 2.931 -4.265 -2.554 1.00 0.00 N ATOM 328 CA ARG A 23 2.833 -5.330 -3.567 1.00 0.00 C ATOM 329 C ARG A 23 3.891 -5.166 -4.673 1.00 0.00 C ATOM 330 O ARG A 23 4.520 -4.112 -4.800 1.00 0.00 O ATOM 331 CB ARG A 23 1.404 -5.385 -4.147 1.00 0.00 C ATOM 332 CG ARG A 23 0.264 -5.407 -3.108 1.00 0.00 C ATOM 333 CD ARG A 23 0.418 -6.408 -1.954 1.00 0.00 C ATOM 334 NE ARG A 23 0.583 -7.795 -2.429 1.00 0.00 N ATOM 335 CZ ARG A 23 1.554 -8.651 -2.120 1.00 0.00 C ATOM 336 NH1 ARG A 23 2.594 -8.319 -1.379 1.00 0.00 N ATOM 337 NH2 ARG A 23 1.491 -9.884 -2.574 1.00 0.00 N ATOM 0 H ARG A 23 2.551 -3.375 -2.876 1.00 0.00 H new ATOM 0 HA ARG A 23 3.040 -6.283 -3.079 1.00 0.00 H new ATOM 0 HB2 ARG A 23 1.262 -4.522 -4.798 1.00 0.00 H new ATOM 0 HB3 ARG A 23 1.319 -6.274 -4.772 1.00 0.00 H new ATOM 0 HG2 ARG A 23 0.168 -4.407 -2.684 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.669 -5.624 -3.628 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.280 -6.130 -1.348 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.458 -6.350 -1.308 1.00 0.00 H new ATOM 0 HE ARG A 23 -0.132 -8.139 -3.070 1.00 0.00 H new ATOM 0 HH11 ARG A 23 2.679 -7.370 -1.016 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.313 -9.012 -1.170 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.705 -10.174 -3.155 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.229 -10.550 -2.345 1.00 0.00 H new ATOM 351 N GLY A 24 4.079 -6.206 -5.496 1.00 0.00 N ATOM 352 CA GLY A 24 5.163 -6.302 -6.494 1.00 0.00 C ATOM 353 C GLY A 24 5.079 -5.301 -7.653 1.00 0.00 C ATOM 354 O GLY A 24 6.084 -5.055 -8.320 1.00 0.00 O ATOM 0 H GLY A 24 3.470 -7.024 -5.490 1.00 0.00 H new ATOM 0 HA2 GLY A 24 6.117 -6.163 -5.985 1.00 0.00 H new ATOM 0 HA3 GLY A 24 5.166 -7.311 -6.907 1.00 0.00 H new ATOM 358 N ASN A 25 3.913 -4.682 -7.867 1.00 0.00 N ATOM 359 CA ASN A 25 3.716 -3.571 -8.807 1.00 0.00 C ATOM 360 C ASN A 25 4.239 -2.205 -8.294 1.00 0.00 C ATOM 361 O ASN A 25 4.241 -1.230 -9.052 1.00 0.00 O ATOM 362 CB ASN A 25 2.225 -3.492 -9.190 1.00 0.00 C ATOM 363 CG ASN A 25 1.295 -3.033 -8.065 1.00 0.00 C ATOM 364 OD1 ASN A 25 1.649 -3.003 -6.892 1.00 0.00 O ATOM 365 ND2 ASN A 25 0.069 -2.668 -8.392 1.00 0.00 N ATOM 0 H ASN A 25 3.057 -4.946 -7.379 1.00 0.00 H new ATOM 0 HA ASN A 25 4.321 -3.786 -9.688 1.00 0.00 H new ATOM 0 HB2 ASN A 25 2.117 -2.809 -10.033 1.00 0.00 H new ATOM 0 HB3 ASN A 25 1.900 -4.475 -9.532 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -0.582 -2.362 -7.669 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.227 -2.692 -9.368 1.00 0.00 H new ATOM 372 N GLY A 26 4.668 -2.113 -7.024 1.00 0.00 N ATOM 373 CA GLY A 26 5.153 -0.881 -6.387 1.00 0.00 C ATOM 374 C GLY A 26 4.049 -0.036 -5.742 1.00 0.00 C ATOM 375 O GLY A 26 4.231 1.169 -5.577 1.00 0.00 O ATOM 0 H GLY A 26 4.687 -2.917 -6.396 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.888 -1.143 -5.625 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.669 -0.277 -7.133 1.00 0.00 H new ATOM 379 N TYR A 27 2.902 -0.636 -5.406 1.00 0.00 N ATOM 380 CA TYR A 27 1.765 0.023 -4.744 1.00 0.00 C ATOM 381 C TYR A 27 1.176 -0.818 -3.594 1.00 0.00 C ATOM 382 O TYR A 27 1.344 -2.037 -3.526 1.00 0.00 O ATOM 383 CB TYR A 27 0.667 0.356 -5.768 1.00 0.00 C ATOM 384 CG TYR A 27 0.943 1.518 -6.698 1.00 0.00 C ATOM 385 CD1 TYR A 27 1.888 1.399 -7.733 1.00 0.00 C ATOM 386 CD2 TYR A 27 0.220 2.715 -6.552 1.00 0.00 C ATOM 387 CE1 TYR A 27 2.145 2.482 -8.589 1.00 0.00 C ATOM 388 CE2 TYR A 27 0.441 3.792 -7.429 1.00 0.00 C ATOM 389 CZ TYR A 27 1.398 3.675 -8.462 1.00 0.00 C ATOM 390 OH TYR A 27 1.611 4.713 -9.317 1.00 0.00 O ATOM 0 H TYR A 27 2.732 -1.624 -5.592 1.00 0.00 H new ATOM 0 HA TYR A 27 2.148 0.944 -4.305 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.485 -0.531 -6.375 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.255 0.565 -5.225 1.00 0.00 H new ATOM 0 HD1 TYR A 27 2.419 0.469 -7.870 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.510 2.808 -5.761 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.913 2.403 -9.344 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.120 4.707 -7.313 1.00 0.00 H new ATOM 0 HH TYR A 27 1.012 5.454 -9.088 1.00 0.00 H new ATOM 400 N CYS A 28 0.487 -0.153 -2.666 1.00 0.00 N ATOM 401 CA CYS A 28 -0.141 -0.746 -1.480 1.00 0.00 C ATOM 402 C CYS A 28 -1.399 -1.562 -1.831 1.00 0.00 C ATOM 403 O CYS A 28 -2.229 -1.121 -2.632 1.00 0.00 O ATOM 404 CB CYS A 28 -0.481 0.386 -0.499 1.00 0.00 C ATOM 405 SG CYS A 28 0.977 1.326 0.023 1.00 0.00 S ATOM 0 H CYS A 28 0.344 0.855 -2.720 1.00 0.00 H new ATOM 0 HA CYS A 28 0.559 -1.447 -1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.196 1.063 -0.967 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.969 -0.036 0.380 1.00 0.00 H new ATOM 410 N GLY A 29 -1.555 -2.731 -1.203 1.00 0.00 N ATOM 411 CA GLY A 29 -2.718 -3.619 -1.340 1.00 0.00 C ATOM 412 C GLY A 29 -2.908 -4.562 -0.152 1.00 0.00 C ATOM 413 O GLY A 29 -2.266 -4.423 0.886 1.00 0.00 O ATOM 0 H GLY A 29 -0.852 -3.100 -0.563 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.616 -3.013 -1.460 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -2.609 -4.210 -2.249 1.00 0.00 H new HETATM 417 N NH2 A 30 -3.798 -5.534 -0.284 1.00 0.00 N TER 420 NH2 A 30