USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 186 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 Single : A 1 GLY N :NH3+ -160:sc= 0.6 (180deg=0.397) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 149:sc= -1.45 (180deg=-2.29!) USER MOD Single : A 11 GLN : amide:sc= -0.0626 K(o=-0.063,f=-3!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -2.73! C(o=-2.7!,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.335 -1.600 3.173 1.00 0.00 N ATOM 2 CA GLY A 1 10.894 -0.252 3.633 1.00 0.00 C ATOM 3 C GLY A 1 9.426 -0.016 3.264 1.00 0.00 C ATOM 4 O GLY A 1 8.852 -0.754 2.484 1.00 0.00 O ATOM 0 H1 GLY A 1 12.183 -1.887 3.702 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.574 -2.289 3.338 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.556 -1.565 2.157 1.00 0.00 H new ATOM 0 HA2 GLY A 1 11.022 -0.169 4.712 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.518 0.517 3.178 1.00 0.00 H new ATOM 10 N CYS A 2 8.868 1.015 3.849 1.00 0.00 N ATOM 11 CA CYS A 2 7.444 1.378 3.597 1.00 0.00 C ATOM 12 C CYS A 2 7.293 2.920 3.492 1.00 0.00 C ATOM 13 O CYS A 2 7.084 3.575 4.496 1.00 0.00 O ATOM 14 CB CYS A 2 6.632 0.808 4.756 1.00 0.00 C ATOM 15 SG CYS A 2 4.834 0.802 4.570 1.00 0.00 S ATOM 0 H CYS A 2 9.351 1.631 4.503 1.00 0.00 H new ATOM 0 HA CYS A 2 7.087 0.966 2.653 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.959 -0.218 4.927 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.878 1.375 5.654 1.00 0.00 H new ATOM 20 N PRO A 3 7.401 3.465 2.294 1.00 0.00 N ATOM 21 CA PRO A 3 7.280 4.935 2.066 1.00 0.00 C ATOM 22 C PRO A 3 5.881 5.491 2.407 1.00 0.00 C ATOM 23 O PRO A 3 5.025 4.770 2.884 1.00 0.00 O ATOM 24 CB PRO A 3 7.645 5.155 0.585 1.00 0.00 C ATOM 25 CG PRO A 3 7.848 3.751 -0.055 1.00 0.00 C ATOM 26 CD PRO A 3 7.656 2.693 1.048 1.00 0.00 C ATOM 0 HA PRO A 3 7.947 5.482 2.732 1.00 0.00 H new ATOM 0 HB2 PRO A 3 6.854 5.701 0.071 1.00 0.00 H new ATOM 0 HB3 PRO A 3 8.553 5.752 0.498 1.00 0.00 H new ATOM 0 HG2 PRO A 3 7.133 3.593 -0.863 1.00 0.00 H new ATOM 0 HG3 PRO A 3 8.844 3.671 -0.491 1.00 0.00 H new ATOM 0 HD2 PRO A 3 6.821 2.032 0.817 1.00 0.00 H new ATOM 0 HD3 PRO A 3 8.541 2.065 1.149 1.00 0.00 H new ATOM 34 N ARG A 4 5.706 6.765 2.144 1.00 0.00 N ATOM 35 CA ARG A 4 4.412 7.466 2.413 1.00 0.00 C ATOM 36 C ARG A 4 3.205 6.679 1.876 1.00 0.00 C ATOM 37 O ARG A 4 3.100 6.423 0.690 1.00 0.00 O ATOM 38 CB ARG A 4 4.464 8.874 1.758 1.00 0.00 C ATOM 39 CG ARG A 4 4.084 9.946 2.802 1.00 0.00 C ATOM 40 CD ARG A 4 3.982 11.312 2.110 1.00 0.00 C ATOM 41 NE ARG A 4 3.668 12.337 3.151 1.00 0.00 N ATOM 42 CZ ARG A 4 3.888 13.601 2.908 1.00 0.00 C ATOM 43 NH1 ARG A 4 3.317 14.154 1.873 1.00 0.00 N ATOM 44 NH2 ARG A 4 4.674 14.266 3.707 1.00 0.00 N ATOM 0 H ARG A 4 6.428 7.363 1.743 1.00 0.00 H new ATOM 0 HA ARG A 4 4.283 7.550 3.492 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.464 9.069 1.370 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.779 8.918 0.911 1.00 0.00 H new ATOM 0 HG2 ARG A 4 3.134 9.692 3.273 1.00 0.00 H new ATOM 0 HG3 ARG A 4 4.833 9.981 3.594 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.918 11.555 1.607 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.205 11.295 1.346 1.00 0.00 H new ATOM 0 HE ARG A 4 3.282 12.050 4.050 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.710 13.600 1.269 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.478 15.140 1.668 1.00 0.00 H new ATOM 0 HH21 ARG A 4 5.104 13.798 4.505 1.00 0.00 H new ATOM 0 HH22 ARG A 4 4.859 15.254 3.535 1.00 0.00 H new ATOM 58 N LEU A 5 2.336 6.320 2.786 1.00 0.00 N ATOM 59 CA LEU A 5 1.113 5.552 2.443 1.00 0.00 C ATOM 60 C LEU A 5 0.072 6.379 1.672 1.00 0.00 C ATOM 61 O LEU A 5 -0.243 7.492 2.047 1.00 0.00 O ATOM 62 CB LEU A 5 0.485 5.014 3.756 1.00 0.00 C ATOM 63 CG LEU A 5 0.019 3.537 3.605 1.00 0.00 C ATOM 64 CD1 LEU A 5 -0.949 3.380 2.399 1.00 0.00 C ATOM 65 CD2 LEU A 5 1.242 2.594 3.450 1.00 0.00 C ATOM 0 H LEU A 5 2.431 6.536 3.778 1.00 0.00 H new ATOM 0 HA LEU A 5 1.410 4.738 1.782 1.00 0.00 H new ATOM 0 HB2 LEU A 5 1.213 5.086 4.564 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.364 5.637 4.036 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.521 3.257 4.510 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.260 2.339 2.315 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.826 4.009 2.552 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -0.441 3.682 1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 5 0.897 1.565 3.346 1.00 0.00 H new ATOM 0 HD22 LEU A 5 1.810 2.878 2.564 1.00 0.00 H new ATOM 0 HD23 LEU A 5 1.878 2.676 4.331 1.00 0.00 H new ATOM 77 N LEU A 6 -0.420 5.780 0.616 1.00 0.00 N ATOM 78 CA LEU A 6 -1.445 6.396 -0.275 1.00 0.00 C ATOM 79 C LEU A 6 -1.751 5.402 -1.413 1.00 0.00 C ATOM 80 O LEU A 6 -1.839 5.770 -2.570 1.00 0.00 O ATOM 81 CB LEU A 6 -0.908 7.752 -0.860 1.00 0.00 C ATOM 82 CG LEU A 6 0.544 7.610 -1.431 1.00 0.00 C ATOM 83 CD1 LEU A 6 0.549 7.922 -2.945 1.00 0.00 C ATOM 84 CD2 LEU A 6 1.475 8.617 -0.722 1.00 0.00 C ATOM 0 H LEU A 6 -0.136 4.844 0.325 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.354 6.609 0.287 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.576 8.096 -1.649 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.918 8.513 -0.080 1.00 0.00 H new ATOM 0 HG LEU A 6 0.890 6.590 -1.263 1.00 0.00 H new ATOM 0 HD11 LEU A 6 1.562 7.821 -3.334 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.110 7.224 -3.462 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.198 8.941 -3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.486 8.519 -1.118 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.114 9.631 -0.895 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.484 8.413 0.349 1.00 0.00 H new ATOM 96 N MET A 7 -1.906 4.154 -1.038 1.00 0.00 N ATOM 97 CA MET A 7 -2.203 3.080 -2.040 1.00 0.00 C ATOM 98 C MET A 7 -3.146 1.999 -1.482 1.00 0.00 C ATOM 99 O MET A 7 -3.032 1.590 -0.342 1.00 0.00 O ATOM 100 CB MET A 7 -0.863 2.445 -2.471 1.00 0.00 C ATOM 101 CG MET A 7 -1.047 1.508 -3.686 1.00 0.00 C ATOM 102 SD MET A 7 -0.652 -0.241 -3.429 1.00 0.00 S ATOM 103 CE MET A 7 -0.157 -0.658 -5.120 1.00 0.00 C ATOM 0 H MET A 7 -1.839 3.831 -0.073 1.00 0.00 H new ATOM 0 HA MET A 7 -2.716 3.529 -2.891 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.150 3.231 -2.721 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.440 1.884 -1.638 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.083 1.578 -4.016 1.00 0.00 H new ATOM 0 HG3 MET A 7 -0.427 1.881 -4.501 1.00 0.00 H new ATOM 0 HE1 MET A 7 0.127 -1.709 -5.167 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.991 -0.476 -5.798 1.00 0.00 H new ATOM 0 HE3 MET A 7 0.691 -0.040 -5.414 1.00 0.00 H new ATOM 113 N ARG A 8 -4.052 1.581 -2.332 1.00 0.00 N ATOM 114 CA ARG A 8 -5.056 0.529 -1.971 1.00 0.00 C ATOM 115 C ARG A 8 -4.414 -0.863 -2.045 1.00 0.00 C ATOM 116 O ARG A 8 -3.540 -1.087 -2.863 1.00 0.00 O ATOM 117 CB ARG A 8 -6.253 0.618 -2.946 1.00 0.00 C ATOM 118 CG ARG A 8 -5.782 0.623 -4.431 1.00 0.00 C ATOM 119 CD ARG A 8 -6.464 -0.515 -5.207 1.00 0.00 C ATOM 120 NE ARG A 8 -6.068 -0.384 -6.643 1.00 0.00 N ATOM 121 CZ ARG A 8 -6.552 -1.180 -7.565 1.00 0.00 C ATOM 122 NH1 ARG A 8 -7.536 -1.991 -7.288 1.00 0.00 N ATOM 123 NH2 ARG A 8 -6.023 -1.132 -8.755 1.00 0.00 N ATOM 0 H ARG A 8 -4.140 1.934 -3.285 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.405 0.692 -0.951 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.923 -0.225 -2.779 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -6.824 1.524 -2.741 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.020 1.581 -4.893 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.699 0.507 -4.477 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.159 -1.484 -4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -7.547 -0.455 -5.102 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.405 0.343 -6.912 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -7.934 -2.008 -6.349 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.908 -2.608 -8.011 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.255 -0.488 -8.946 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.377 -1.738 -9.495 1.00 0.00 H new ATOM 137 N CYS A 9 -4.861 -1.754 -1.194 1.00 0.00 N ATOM 138 CA CYS A 9 -4.304 -3.141 -1.179 1.00 0.00 C ATOM 139 C CYS A 9 -5.370 -4.226 -1.014 1.00 0.00 C ATOM 140 O CYS A 9 -6.323 -4.066 -0.276 1.00 0.00 O ATOM 141 CB CYS A 9 -3.307 -3.259 -0.030 1.00 0.00 C ATOM 142 SG CYS A 9 -3.868 -2.706 1.600 1.00 0.00 S ATOM 0 H CYS A 9 -5.592 -1.578 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.831 -3.302 -2.148 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.005 -4.303 0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.416 -2.689 -0.294 1.00 0.00 H new ATOM 147 N LYS A 10 -5.153 -5.303 -1.728 1.00 0.00 N ATOM 148 CA LYS A 10 -6.062 -6.468 -1.703 1.00 0.00 C ATOM 149 C LYS A 10 -5.655 -7.402 -0.551 1.00 0.00 C ATOM 150 O LYS A 10 -6.497 -7.992 0.098 1.00 0.00 O ATOM 151 CB LYS A 10 -5.967 -7.207 -3.063 1.00 0.00 C ATOM 152 CG LYS A 10 -7.323 -7.155 -3.805 1.00 0.00 C ATOM 153 CD LYS A 10 -7.605 -5.720 -4.331 1.00 0.00 C ATOM 154 CE LYS A 10 -7.874 -5.762 -5.846 1.00 0.00 C ATOM 155 NZ LYS A 10 -8.434 -4.457 -6.297 1.00 0.00 N ATOM 0 H LYS A 10 -4.350 -5.416 -2.347 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.091 -6.145 -1.545 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.192 -6.750 -3.678 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.675 -8.244 -2.900 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -7.315 -7.858 -4.638 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.123 -7.466 -3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -8.464 -5.295 -3.812 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -6.754 -5.072 -4.122 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.950 -5.976 -6.383 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -8.571 -6.567 -6.078 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -8.139 -4.273 -7.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.472 -4.489 -6.248 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.082 -3.697 -5.681 1.00 0.00 H new ATOM 169 N GLN A 11 -4.362 -7.495 -0.345 1.00 0.00 N ATOM 170 CA GLN A 11 -3.780 -8.359 0.734 1.00 0.00 C ATOM 171 C GLN A 11 -2.610 -7.628 1.410 1.00 0.00 C ATOM 172 O GLN A 11 -2.216 -6.560 0.987 1.00 0.00 O ATOM 173 CB GLN A 11 -3.273 -9.676 0.109 1.00 0.00 C ATOM 174 CG GLN A 11 -4.453 -10.623 -0.228 1.00 0.00 C ATOM 175 CD GLN A 11 -4.294 -11.148 -1.660 1.00 0.00 C ATOM 176 OE1 GLN A 11 -4.669 -10.504 -2.618 1.00 0.00 O ATOM 177 NE2 GLN A 11 -3.743 -12.316 -1.847 1.00 0.00 N ATOM 0 H GLN A 11 -3.666 -6.993 -0.896 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.545 -8.575 1.480 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.707 -9.458 -0.797 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.591 -10.171 0.800 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.478 -11.455 0.475 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.400 -10.092 -0.127 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.425 -12.864 -1.047 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.630 -12.681 -2.793 1.00 0.00 H new ATOM 186 N ASP A 12 -2.081 -8.227 2.448 1.00 0.00 N ATOM 187 CA ASP A 12 -0.945 -7.624 3.185 1.00 0.00 C ATOM 188 C ASP A 12 0.258 -7.459 2.241 1.00 0.00 C ATOM 189 O ASP A 12 0.811 -6.385 2.105 1.00 0.00 O ATOM 190 CB ASP A 12 -0.611 -8.550 4.361 1.00 0.00 C ATOM 191 CG ASP A 12 0.130 -7.735 5.429 1.00 0.00 C ATOM 192 OD1 ASP A 12 -0.580 -7.148 6.228 1.00 0.00 O ATOM 193 OD2 ASP A 12 1.351 -7.741 5.384 1.00 0.00 O ATOM 0 H ASP A 12 -2.399 -9.123 2.816 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.201 -6.634 3.562 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -1.523 -8.978 4.777 1.00 0.00 H new ATOM 0 HB3 ASP A 12 0.007 -9.382 4.024 1.00 0.00 H new ATOM 198 N SER A 13 0.603 -8.557 1.614 1.00 0.00 N ATOM 199 CA SER A 13 1.741 -8.615 0.650 1.00 0.00 C ATOM 200 C SER A 13 1.620 -7.629 -0.531 1.00 0.00 C ATOM 201 O SER A 13 2.575 -7.433 -1.256 1.00 0.00 O ATOM 202 CB SER A 13 1.838 -10.057 0.118 1.00 0.00 C ATOM 203 OG SER A 13 0.560 -10.316 -0.450 1.00 0.00 O ATOM 0 H SER A 13 0.122 -9.448 1.738 1.00 0.00 H new ATOM 0 HA SER A 13 2.641 -8.316 1.188 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.629 -10.153 -0.626 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.066 -10.761 0.919 1.00 0.00 H new ATOM 0 HG SER A 13 0.543 -11.225 -0.816 1.00 0.00 H new ATOM 209 N ASP A 14 0.455 -7.047 -0.683 1.00 0.00 N ATOM 210 CA ASP A 14 0.189 -6.065 -1.785 1.00 0.00 C ATOM 211 C ASP A 14 1.278 -4.988 -1.878 1.00 0.00 C ATOM 212 O ASP A 14 1.769 -4.691 -2.950 1.00 0.00 O ATOM 213 CB ASP A 14 -1.160 -5.403 -1.521 1.00 0.00 C ATOM 214 CG ASP A 14 -1.653 -4.605 -2.741 1.00 0.00 C ATOM 215 OD1 ASP A 14 -1.122 -3.525 -2.954 1.00 0.00 O ATOM 216 OD2 ASP A 14 -2.544 -5.128 -3.388 1.00 0.00 O ATOM 0 H ASP A 14 -0.345 -7.216 -0.073 1.00 0.00 H new ATOM 0 HA ASP A 14 0.186 -6.603 -2.733 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.895 -6.166 -1.264 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -1.077 -4.738 -0.661 1.00 0.00 H new ATOM 221 N CYS A 15 1.608 -4.443 -0.736 1.00 0.00 N ATOM 222 CA CYS A 15 2.646 -3.378 -0.661 1.00 0.00 C ATOM 223 C CYS A 15 4.035 -4.000 -0.428 1.00 0.00 C ATOM 224 O CYS A 15 4.167 -5.201 -0.290 1.00 0.00 O ATOM 225 CB CYS A 15 2.237 -2.440 0.477 1.00 0.00 C ATOM 226 SG CYS A 15 0.875 -1.291 0.145 1.00 0.00 S ATOM 0 H CYS A 15 1.194 -4.697 0.161 1.00 0.00 H new ATOM 0 HA CYS A 15 2.715 -2.819 -1.594 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.963 -3.050 1.338 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.111 -1.856 0.765 1.00 0.00 H new ATOM 231 N LEU A 16 5.029 -3.149 -0.389 1.00 0.00 N ATOM 232 CA LEU A 16 6.440 -3.610 -0.175 1.00 0.00 C ATOM 233 C LEU A 16 6.700 -4.092 1.257 1.00 0.00 C ATOM 234 O LEU A 16 6.026 -3.692 2.186 1.00 0.00 O ATOM 235 CB LEU A 16 7.401 -2.440 -0.510 1.00 0.00 C ATOM 236 CG LEU A 16 7.824 -2.442 -2.010 1.00 0.00 C ATOM 237 CD1 LEU A 16 8.661 -3.701 -2.344 1.00 0.00 C ATOM 238 CD2 LEU A 16 6.585 -2.374 -2.934 1.00 0.00 C ATOM 0 H LEU A 16 4.924 -2.140 -0.498 1.00 0.00 H new ATOM 0 HA LEU A 16 6.613 -4.463 -0.831 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.916 -1.493 -0.271 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.290 -2.510 0.117 1.00 0.00 H new ATOM 0 HG LEU A 16 8.437 -1.557 -2.182 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.945 -3.681 -3.396 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.559 -3.715 -1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.069 -4.595 -2.145 1.00 0.00 H new ATOM 0 HD21 LEU A 16 6.907 -2.377 -3.975 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.946 -3.237 -2.750 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.028 -1.460 -2.729 1.00 0.00 H new ATOM 250 N ALA A 17 7.693 -4.942 1.376 1.00 0.00 N ATOM 251 CA ALA A 17 8.089 -5.516 2.703 1.00 0.00 C ATOM 252 C ALA A 17 8.226 -4.404 3.756 1.00 0.00 C ATOM 253 O ALA A 17 9.113 -3.576 3.676 1.00 0.00 O ATOM 254 CB ALA A 17 9.425 -6.257 2.536 1.00 0.00 C ATOM 0 H ALA A 17 8.258 -5.269 0.592 1.00 0.00 H new ATOM 0 HA ALA A 17 7.319 -6.208 3.046 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.728 -6.681 3.493 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.308 -7.057 1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.188 -5.559 2.191 1.00 0.00 H new ATOM 260 N GLY A 18 7.327 -4.437 4.704 1.00 0.00 N ATOM 261 CA GLY A 18 7.309 -3.430 5.807 1.00 0.00 C ATOM 262 C GLY A 18 5.871 -2.947 6.014 1.00 0.00 C ATOM 263 O GLY A 18 5.467 -2.667 7.126 1.00 0.00 O ATOM 0 H GLY A 18 6.587 -5.136 4.761 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.695 -3.871 6.726 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.957 -2.589 5.560 1.00 0.00 H new ATOM 267 N CYS A 19 5.141 -2.867 4.926 1.00 0.00 N ATOM 268 CA CYS A 19 3.729 -2.417 4.966 1.00 0.00 C ATOM 269 C CYS A 19 2.775 -3.600 5.152 1.00 0.00 C ATOM 270 O CYS A 19 3.083 -4.729 4.818 1.00 0.00 O ATOM 271 CB CYS A 19 3.408 -1.709 3.657 1.00 0.00 C ATOM 272 SG CYS A 19 4.572 -0.475 3.028 1.00 0.00 S ATOM 0 H CYS A 19 5.481 -3.103 3.994 1.00 0.00 H new ATOM 0 HA CYS A 19 3.598 -1.742 5.812 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.289 -2.473 2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.440 -1.221 3.774 1.00 0.00 H new ATOM 277 N VAL A 20 1.635 -3.262 5.688 1.00 0.00 N ATOM 278 CA VAL A 20 0.544 -4.218 5.963 1.00 0.00 C ATOM 279 C VAL A 20 -0.737 -3.642 5.355 1.00 0.00 C ATOM 280 O VAL A 20 -0.751 -2.486 4.980 1.00 0.00 O ATOM 281 CB VAL A 20 0.378 -4.401 7.498 1.00 0.00 C ATOM 282 CG1 VAL A 20 1.585 -5.183 8.052 1.00 0.00 C ATOM 283 CG2 VAL A 20 0.283 -3.027 8.211 1.00 0.00 C ATOM 0 H VAL A 20 1.413 -2.304 5.958 1.00 0.00 H new ATOM 0 HA VAL A 20 0.764 -5.193 5.529 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.543 -4.953 7.685 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.471 -5.313 9.128 1.00 0.00 H new ATOM 0 HG12 VAL A 20 1.637 -6.160 7.572 1.00 0.00 H new ATOM 0 HG13 VAL A 20 2.502 -4.630 7.848 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.167 -3.181 9.284 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.192 -2.456 8.022 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -0.577 -2.477 7.829 1.00 0.00 H new ATOM 293 N CYS A 21 -1.767 -4.445 5.270 1.00 0.00 N ATOM 294 CA CYS A 21 -3.061 -3.967 4.691 1.00 0.00 C ATOM 295 C CYS A 21 -4.126 -3.882 5.790 1.00 0.00 C ATOM 296 O CYS A 21 -4.560 -4.889 6.317 1.00 0.00 O ATOM 297 CB CYS A 21 -3.491 -4.941 3.591 1.00 0.00 C ATOM 298 SG CYS A 21 -4.728 -4.343 2.414 1.00 0.00 S ATOM 0 H CYS A 21 -1.768 -5.417 5.578 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.938 -2.971 4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.603 -5.236 3.031 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.881 -5.841 4.067 1.00 0.00 H new ATOM 303 N GLY A 22 -4.512 -2.668 6.099 1.00 0.00 N ATOM 304 CA GLY A 22 -5.533 -2.419 7.141 1.00 0.00 C ATOM 305 C GLY A 22 -6.951 -2.607 6.567 1.00 0.00 C ATOM 306 O GLY A 22 -7.162 -2.326 5.404 1.00 0.00 O ATOM 0 H GLY A 22 -4.147 -1.825 5.656 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.380 -3.101 7.978 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.424 -1.407 7.530 1.00 0.00 H new ATOM 310 N PRO A 23 -7.889 -3.060 7.376 1.00 0.00 N ATOM 311 CA PRO A 23 -9.277 -3.344 6.908 1.00 0.00 C ATOM 312 C PRO A 23 -9.921 -2.156 6.164 1.00 0.00 C ATOM 313 O PRO A 23 -10.852 -2.335 5.402 1.00 0.00 O ATOM 314 CB PRO A 23 -10.070 -3.732 8.168 1.00 0.00 C ATOM 315 CG PRO A 23 -9.074 -3.722 9.364 1.00 0.00 C ATOM 316 CD PRO A 23 -7.684 -3.333 8.824 1.00 0.00 C ATOM 0 HA PRO A 23 -9.274 -4.147 6.171 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -10.885 -3.029 8.341 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.519 -4.718 8.051 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.399 -3.012 10.125 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.038 -4.703 9.838 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -7.293 -2.455 9.339 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.964 -4.137 8.975 1.00 0.00 H new ATOM 324 N ASN A 24 -9.394 -0.984 6.418 1.00 0.00 N ATOM 325 CA ASN A 24 -9.896 0.266 5.782 1.00 0.00 C ATOM 326 C ASN A 24 -9.880 0.214 4.240 1.00 0.00 C ATOM 327 O ASN A 24 -10.668 0.887 3.602 1.00 0.00 O ATOM 328 CB ASN A 24 -9.027 1.439 6.285 1.00 0.00 C ATOM 329 CG ASN A 24 -7.596 1.316 5.743 1.00 0.00 C ATOM 330 OD1 ASN A 24 -7.167 2.094 4.917 1.00 0.00 O ATOM 331 ND2 ASN A 24 -6.822 0.359 6.172 1.00 0.00 N ATOM 0 H ASN A 24 -8.614 -0.842 7.059 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.941 0.396 6.065 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -9.463 2.386 5.966 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.010 1.446 7.375 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -5.871 0.273 5.813 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.167 -0.304 6.866 1.00 0.00 H new ATOM 338 N GLY A 25 -8.986 -0.580 3.697 1.00 0.00 N ATOM 339 CA GLY A 25 -8.847 -0.739 2.231 1.00 0.00 C ATOM 340 C GLY A 25 -7.430 -0.390 1.768 1.00 0.00 C ATOM 341 O GLY A 25 -6.879 -1.030 0.894 1.00 0.00 O ATOM 0 H GLY A 25 -8.328 -1.140 4.239 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.082 -1.766 1.950 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.567 -0.097 1.723 1.00 0.00 H new ATOM 345 N PHE A 26 -6.882 0.633 2.372 1.00 0.00 N ATOM 346 CA PHE A 26 -5.510 1.098 2.035 1.00 0.00 C ATOM 347 C PHE A 26 -4.466 0.465 2.958 1.00 0.00 C ATOM 348 O PHE A 26 -4.780 0.024 4.047 1.00 0.00 O ATOM 349 CB PHE A 26 -5.482 2.620 2.169 1.00 0.00 C ATOM 350 CG PHE A 26 -6.674 3.239 1.419 1.00 0.00 C ATOM 351 CD1 PHE A 26 -6.690 3.279 0.037 1.00 0.00 C ATOM 352 CD2 PHE A 26 -7.747 3.761 2.118 1.00 0.00 C ATOM 353 CE1 PHE A 26 -7.761 3.831 -0.634 1.00 0.00 C ATOM 354 CE2 PHE A 26 -8.819 4.313 1.449 1.00 0.00 C ATOM 355 CZ PHE A 26 -8.826 4.348 0.071 1.00 0.00 C ATOM 0 H PHE A 26 -7.343 1.176 3.102 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.263 0.798 1.016 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -5.519 2.901 3.222 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -4.547 3.011 1.768 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.858 2.875 -0.521 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -7.745 3.736 3.198 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -7.765 3.858 -1.714 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -9.652 4.718 2.004 1.00 0.00 H new ATOM 0 HZ PHE A 26 -9.665 4.780 -0.455 1.00 0.00 H new ATOM 365 N CYS A 27 -3.248 0.446 2.481 1.00 0.00 N ATOM 366 CA CYS A 27 -2.132 -0.138 3.281 1.00 0.00 C ATOM 367 C CYS A 27 -1.841 0.758 4.500 1.00 0.00 C ATOM 368 O CYS A 27 -2.455 1.791 4.697 1.00 0.00 O ATOM 369 CB CYS A 27 -0.866 -0.250 2.393 1.00 0.00 C ATOM 370 SG CYS A 27 -0.587 -1.773 1.454 1.00 0.00 S ATOM 0 H CYS A 27 -2.978 0.812 1.568 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.416 -1.131 3.631 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.888 0.576 1.682 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.001 -0.095 3.035 1.00 0.00 H new ATOM 375 N GLY A 28 -0.900 0.301 5.275 1.00 0.00 N ATOM 376 CA GLY A 28 -0.449 1.005 6.511 1.00 0.00 C ATOM 377 C GLY A 28 1.060 0.770 6.672 1.00 0.00 C ATOM 378 O GLY A 28 1.747 1.737 6.955 1.00 0.00 O ATOM 379 OXT GLY A 28 1.431 -0.378 6.494 1.00 0.00 O ATOM 0 H GLY A 28 -0.402 -0.571 5.095 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.662 2.072 6.441 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -0.987 0.629 7.381 1.00 0.00 H new TER 383 GLY A 28