USER MOD reduce.3.24.130724 H: found=0, std=0, add=145, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 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+ -114:sc= -1.89 (180deg=-5.04!) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -1.61 K(o=-1.6,f=-0.54) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.544 0.525 -3.107 1.00 0.00 N ATOM 2 CA GLY A 1 -9.254 1.978 -2.954 1.00 0.00 C ATOM 3 C GLY A 1 -7.961 2.239 -2.204 1.00 0.00 C ATOM 4 O GLY A 1 -6.920 2.480 -2.814 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.497 0.266 -4.113 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.842 -0.027 -2.574 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.496 0.321 -2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.197 2.439 -3.940 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.079 2.456 -2.426 1.00 0.00 H new ATOM 10 N ARG A 2 -8.027 2.190 -0.876 1.00 0.00 N ATOM 11 CA ARG A 2 -6.852 2.422 -0.044 1.00 0.00 C ATOM 12 C ARG A 2 -6.483 1.160 0.725 1.00 0.00 C ATOM 13 O ARG A 2 -6.042 1.219 1.873 1.00 0.00 O ATOM 14 CB ARG A 2 -7.105 3.576 0.927 1.00 0.00 C ATOM 15 CG ARG A 2 -6.630 4.922 0.405 1.00 0.00 C ATOM 16 CD ARG A 2 -7.797 5.857 0.130 1.00 0.00 C ATOM 17 NE ARG A 2 -8.825 5.225 -0.695 1.00 0.00 N ATOM 18 CZ ARG A 2 -10.082 5.659 -0.770 1.00 0.00 C ATOM 19 NH1 ARG A 2 -10.469 6.718 -0.069 1.00 0.00 N ATOM 20 NH2 ARG A 2 -10.956 5.033 -1.547 1.00 0.00 N ATOM 0 H ARG A 2 -8.881 1.992 -0.355 1.00 0.00 H new ATOM 0 HA ARG A 2 -6.019 2.688 -0.695 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -8.172 3.634 1.140 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -6.603 3.363 1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -5.960 5.380 1.133 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.056 4.776 -0.510 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -8.236 6.175 1.075 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -7.432 6.754 -0.370 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.565 4.406 -1.244 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.802 7.204 0.531 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -11.433 7.046 -0.130 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -10.666 4.218 -2.088 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -11.918 5.366 -1.604 1.00 0.00 H new ATOM 34 N MET A 3 -6.670 0.019 0.077 1.00 0.00 N ATOM 35 CA MET A 3 -6.365 -1.272 0.679 1.00 0.00 C ATOM 36 C MET A 3 -6.337 -2.357 -0.389 1.00 0.00 C ATOM 37 O MET A 3 -6.823 -3.468 -0.178 1.00 0.00 O ATOM 38 CB MET A 3 -7.402 -1.616 1.750 1.00 0.00 C ATOM 39 CG MET A 3 -8.825 -1.678 1.219 1.00 0.00 C ATOM 40 SD MET A 3 -9.747 -3.091 1.857 1.00 0.00 S ATOM 41 CE MET A 3 -11.264 -2.297 2.385 1.00 0.00 C ATOM 0 H MET A 3 -7.035 -0.039 -0.874 1.00 0.00 H new ATOM 0 HA MET A 3 -5.383 -1.214 1.148 1.00 0.00 H new ATOM 0 HB2 MET A 3 -7.147 -2.577 2.196 1.00 0.00 H new ATOM 0 HB3 MET A 3 -7.352 -0.872 2.545 1.00 0.00 H new ATOM 0 HG2 MET A 3 -9.348 -0.759 1.484 1.00 0.00 H new ATOM 0 HG3 MET A 3 -8.800 -1.728 0.130 1.00 0.00 H new ATOM 0 HE1 MET A 3 -11.939 -3.044 2.804 1.00 0.00 H new ATOM 0 HE2 MET A 3 -11.037 -1.547 3.143 1.00 0.00 H new ATOM 0 HE3 MET A 3 -11.740 -1.817 1.530 1.00 0.00 H new ATOM 51 N LEU A 4 -5.767 -2.021 -1.542 1.00 0.00 N ATOM 52 CA LEU A 4 -5.676 -2.956 -2.656 1.00 0.00 C ATOM 53 C LEU A 4 -4.961 -2.337 -3.843 1.00 0.00 C ATOM 54 O LEU A 4 -4.026 -2.916 -4.397 1.00 0.00 O ATOM 55 CB LEU A 4 -7.071 -3.442 -3.067 1.00 0.00 C ATOM 56 CG LEU A 4 -7.337 -4.930 -2.821 1.00 0.00 C ATOM 57 CD1 LEU A 4 -8.493 -5.116 -1.850 1.00 0.00 C ATOM 58 CD2 LEU A 4 -7.621 -5.648 -4.133 1.00 0.00 C ATOM 0 H LEU A 4 -5.360 -1.105 -1.729 1.00 0.00 H new ATOM 0 HA LEU A 4 -5.090 -3.812 -2.322 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -7.816 -2.861 -2.524 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.214 -3.233 -4.127 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.443 -5.367 -2.377 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.665 -6.180 -1.689 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.250 -4.640 -0.900 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.393 -4.661 -2.264 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.807 -6.704 -3.937 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.498 -5.207 -4.607 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.761 -5.548 -4.796 1.00 0.00 H new ATOM 70 N PRO A 5 -5.411 -1.160 -4.256 1.00 0.00 N ATOM 71 CA PRO A 5 -4.859 -0.431 -5.393 1.00 0.00 C ATOM 72 C PRO A 5 -3.588 0.315 -5.006 1.00 0.00 C ATOM 73 O PRO A 5 -2.787 0.696 -5.860 1.00 0.00 O ATOM 74 CB PRO A 5 -6.010 0.530 -5.755 1.00 0.00 C ATOM 75 CG PRO A 5 -7.159 0.048 -4.919 1.00 0.00 C ATOM 76 CD PRO A 5 -6.523 -0.429 -3.675 1.00 0.00 C ATOM 0 HA PRO A 5 -4.557 -1.069 -6.224 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -5.754 1.564 -5.524 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -6.245 0.489 -6.819 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -7.872 0.849 -4.721 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.708 -0.751 -5.418 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.199 0.386 -3.028 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -7.181 -1.064 -3.082 1.00 0.00 H new ATOM 84 N GLN A 6 -3.402 0.489 -3.702 1.00 0.00 N ATOM 85 CA GLN A 6 -2.222 1.151 -3.169 1.00 0.00 C ATOM 86 C GLN A 6 -1.361 0.152 -2.395 1.00 0.00 C ATOM 87 O GLN A 6 -0.197 0.419 -2.100 1.00 0.00 O ATOM 88 CB GLN A 6 -2.627 2.313 -2.258 1.00 0.00 C ATOM 89 CG GLN A 6 -3.297 3.458 -3.001 1.00 0.00 C ATOM 90 CD GLN A 6 -3.426 4.709 -2.154 1.00 0.00 C ATOM 91 OE1 GLN A 6 -3.215 5.823 -2.636 1.00 0.00 O ATOM 92 NE2 GLN A 6 -3.773 4.533 -0.884 1.00 0.00 N ATOM 0 H GLN A 6 -4.062 0.176 -2.990 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.641 1.547 -4.002 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -3.305 1.943 -1.489 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -1.741 2.690 -1.747 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.723 3.689 -3.898 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -4.287 3.143 -3.329 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -3.938 3.592 -0.526 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -3.874 5.339 -0.267 1.00 0.00 H new ATOM 101 N LEU A 7 -1.945 -1.005 -2.070 1.00 0.00 N ATOM 102 CA LEU A 7 -1.238 -2.047 -1.335 1.00 0.00 C ATOM 103 C LEU A 7 0.029 -2.480 -2.069 1.00 0.00 C ATOM 104 O LEU A 7 0.957 -3.015 -1.462 1.00 0.00 O ATOM 105 CB LEU A 7 -2.153 -3.254 -1.122 1.00 0.00 C ATOM 106 CG LEU A 7 -1.588 -4.340 -0.204 1.00 0.00 C ATOM 107 CD1 LEU A 7 -2.166 -4.209 1.197 1.00 0.00 C ATOM 108 CD2 LEU A 7 -1.874 -5.722 -0.772 1.00 0.00 C ATOM 0 H LEU A 7 -2.909 -1.240 -2.307 1.00 0.00 H new ATOM 0 HA LEU A 7 -0.948 -1.637 -0.367 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.099 -2.905 -0.708 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.375 -3.699 -2.092 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.507 -4.210 -0.144 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.753 -4.990 1.836 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.910 -3.232 1.606 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.250 -4.311 1.154 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.465 -6.481 -0.105 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.951 -5.862 -0.863 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.411 -5.814 -1.755 1.00 0.00 H new ATOM 120 N VAL A 8 0.061 -2.243 -3.376 1.00 0.00 N ATOM 121 CA VAL A 8 1.213 -2.608 -4.194 1.00 0.00 C ATOM 122 C VAL A 8 2.258 -1.509 -4.167 1.00 0.00 C ATOM 123 O VAL A 8 3.318 -1.645 -3.551 1.00 0.00 O ATOM 124 CB VAL A 8 0.805 -2.891 -5.652 1.00 0.00 C ATOM 125 CG1 VAL A 8 1.992 -3.410 -6.451 1.00 0.00 C ATOM 126 CG2 VAL A 8 -0.350 -3.880 -5.701 1.00 0.00 C ATOM 0 H VAL A 8 -0.698 -1.799 -3.893 1.00 0.00 H new ATOM 0 HA VAL A 8 1.634 -3.519 -3.770 1.00 0.00 H new ATOM 0 HB VAL A 8 0.474 -1.956 -6.103 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.683 -3.604 -7.478 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.788 -2.665 -6.446 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.357 -4.334 -6.002 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.624 -4.068 -6.739 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.048 -4.816 -5.231 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.206 -3.466 -5.168 1.00 0.00 H new ATOM 136 N CYS A 9 1.946 -0.408 -4.821 1.00 0.00 N ATOM 137 CA CYS A 9 2.854 0.726 -4.851 1.00 0.00 C ATOM 138 C CYS A 9 3.243 1.093 -3.435 1.00 0.00 C ATOM 139 O CYS A 9 4.411 1.387 -3.147 1.00 0.00 O ATOM 140 CB CYS A 9 2.218 1.922 -5.561 1.00 0.00 C ATOM 141 SG CYS A 9 3.376 3.259 -5.935 1.00 0.00 S ATOM 0 H CYS A 9 1.076 -0.272 -5.337 1.00 0.00 H new ATOM 0 HA CYS A 9 3.747 0.448 -5.411 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.763 1.579 -6.490 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.414 2.315 -4.938 1.00 0.00 H new ATOM 0 HG CYS A 9 2.745 4.224 -6.536 1.00 0.00 H new ATOM 147 N ARG A 10 2.284 1.030 -2.518 1.00 0.00 N ATOM 148 CA ARG A 10 2.633 1.322 -1.154 1.00 0.00 C ATOM 149 C ARG A 10 3.590 0.274 -0.676 1.00 0.00 C ATOM 150 O ARG A 10 4.580 0.609 -0.101 1.00 0.00 O ATOM 151 CB ARG A 10 1.464 1.415 -0.192 1.00 0.00 C ATOM 152 CG ARG A 10 1.937 1.792 1.210 1.00 0.00 C ATOM 153 CD ARG A 10 1.365 0.852 2.258 1.00 0.00 C ATOM 154 NE ARG A 10 -0.088 0.966 2.356 1.00 0.00 N ATOM 155 CZ ARG A 10 -0.788 0.639 3.440 1.00 0.00 C ATOM 156 NH1 ARG A 10 -0.177 0.163 4.517 1.00 0.00 N ATOM 157 NH2 ARG A 10 -2.107 0.786 3.443 1.00 0.00 N ATOM 0 H ARG A 10 1.308 0.791 -2.691 1.00 0.00 H new ATOM 0 HA ARG A 10 3.076 2.318 -1.160 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.751 2.157 -0.551 1.00 0.00 H new ATOM 0 HB3 ARG A 10 0.940 0.460 -0.158 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.026 1.763 1.249 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.637 2.816 1.434 1.00 0.00 H new ATOM 0 HD2 ARG A 10 1.633 -0.175 2.010 1.00 0.00 H new ATOM 0 HD3 ARG A 10 1.813 1.073 3.227 1.00 0.00 H new ATOM 0 HE ARG A 10 -0.597 1.317 1.545 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.836 0.045 4.518 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.720 -0.085 5.344 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.582 1.149 2.616 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.646 0.536 4.272 1.00 0.00 H new ATOM 171 N LEU A 11 3.315 -0.993 -0.974 1.00 0.00 N ATOM 172 CA LEU A 11 4.200 -2.090 -0.604 1.00 0.00 C ATOM 173 C LEU A 11 5.603 -1.564 -0.617 1.00 0.00 C ATOM 174 O LEU A 11 6.390 -1.768 0.321 1.00 0.00 O ATOM 175 CB LEU A 11 4.060 -3.267 -1.572 1.00 0.00 C ATOM 176 CG LEU A 11 4.206 -4.649 -0.935 1.00 0.00 C ATOM 177 CD1 LEU A 11 5.510 -4.747 -0.159 1.00 0.00 C ATOM 178 CD2 LEU A 11 3.021 -4.945 -0.028 1.00 0.00 C ATOM 0 H LEU A 11 2.477 -1.286 -1.476 1.00 0.00 H new ATOM 0 HA LEU A 11 3.937 -2.461 0.387 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.084 -3.207 -2.054 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.810 -3.164 -2.356 1.00 0.00 H new ATOM 0 HG LEU A 11 4.225 -5.393 -1.731 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.595 -5.738 0.287 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.349 -4.580 -0.835 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.523 -3.993 0.628 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.141 -5.933 0.417 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.971 -4.195 0.761 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.101 -4.920 -0.612 1.00 0.00 H new ATOM 190 N VAL A 12 5.880 -0.777 -1.647 1.00 0.00 N ATOM 191 CA VAL A 12 7.153 -0.132 -1.720 1.00 0.00 C ATOM 192 C VAL A 12 7.287 0.717 -0.479 1.00 0.00 C ATOM 193 O VAL A 12 8.287 0.658 0.236 1.00 0.00 O ATOM 194 CB VAL A 12 7.327 0.726 -2.987 1.00 0.00 C ATOM 195 CG1 VAL A 12 8.774 1.171 -3.135 1.00 0.00 C ATOM 196 CG2 VAL A 12 6.869 -0.040 -4.220 1.00 0.00 C ATOM 0 H VAL A 12 5.246 -0.581 -2.421 1.00 0.00 H new ATOM 0 HA VAL A 12 7.934 -0.890 -1.777 1.00 0.00 H new ATOM 0 HB VAL A 12 6.705 1.615 -2.889 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.878 1.776 -4.036 1.00 0.00 H new ATOM 0 HG12 VAL A 12 9.064 1.761 -2.266 1.00 0.00 H new ATOM 0 HG13 VAL A 12 9.418 0.295 -3.210 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.000 0.583 -5.105 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.462 -0.949 -4.325 1.00 0.00 H new ATOM 0 HG23 VAL A 12 5.817 -0.304 -4.114 1.00 0.00 H new ATOM 206 N LEU A 13 6.223 1.456 -0.196 1.00 0.00 N ATOM 207 CA LEU A 13 6.179 2.259 1.010 1.00 0.00 C ATOM 208 C LEU A 13 5.616 1.479 2.201 1.00 0.00 C ATOM 209 O LEU A 13 5.571 2.003 3.312 1.00 0.00 O ATOM 210 CB LEU A 13 5.451 3.584 0.838 1.00 0.00 C ATOM 211 CG LEU A 13 5.262 4.061 -0.605 1.00 0.00 C ATOM 212 CD1 LEU A 13 4.193 5.140 -0.674 1.00 0.00 C ATOM 213 CD2 LEU A 13 6.577 4.575 -1.172 1.00 0.00 C ATOM 0 H LEU A 13 5.389 1.514 -0.780 1.00 0.00 H new ATOM 0 HA LEU A 13 7.219 2.505 1.223 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.469 3.500 1.304 1.00 0.00 H new ATOM 0 HB3 LEU A 13 5.999 4.351 1.385 1.00 0.00 H new ATOM 0 HG LEU A 13 4.935 3.214 -1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.072 5.467 -1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.248 4.740 -0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.492 5.988 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.425 4.910 -2.198 1.00 0.00 H new ATOM 0 HD22 LEU A 13 6.933 5.409 -0.567 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.317 3.775 -1.158 1.00 0.00 H new ATOM 225 N ARG A 14 5.257 0.199 1.999 1.00 0.00 N ATOM 226 CA ARG A 14 4.803 -0.617 3.105 1.00 0.00 C ATOM 227 C ARG A 14 5.946 -0.539 4.091 1.00 0.00 C ATOM 228 O ARG A 14 5.777 -0.414 5.306 1.00 0.00 O ATOM 229 CB ARG A 14 4.540 -2.068 2.683 1.00 0.00 C ATOM 230 CG ARG A 14 4.629 -3.071 3.826 1.00 0.00 C ATOM 231 CD ARG A 14 5.938 -3.844 3.785 1.00 0.00 C ATOM 232 NE ARG A 14 6.329 -4.334 5.105 1.00 0.00 N ATOM 233 CZ ARG A 14 7.550 -4.774 5.401 1.00 0.00 C ATOM 234 NH1 ARG A 14 8.502 -4.781 4.476 1.00 0.00 N ATOM 235 NH2 ARG A 14 7.821 -5.205 6.625 1.00 0.00 N ATOM 0 H ARG A 14 5.276 -0.272 1.095 1.00 0.00 H new ATOM 0 HA ARG A 14 3.855 -0.268 3.513 1.00 0.00 H new ATOM 0 HB2 ARG A 14 3.549 -2.131 2.234 1.00 0.00 H new ATOM 0 HB3 ARG A 14 5.258 -2.347 1.912 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.543 -2.548 4.779 1.00 0.00 H new ATOM 0 HG3 ARG A 14 3.792 -3.767 3.768 1.00 0.00 H new ATOM 0 HD2 ARG A 14 5.840 -4.687 3.101 1.00 0.00 H new ATOM 0 HD3 ARG A 14 6.725 -3.202 3.389 1.00 0.00 H new ATOM 0 HE ARG A 14 5.625 -4.339 5.843 1.00 0.00 H new ATOM 0 HH11 ARG A 14 8.300 -4.448 3.533 1.00 0.00 H new ATOM 0 HH12 ARG A 14 9.436 -5.119 4.708 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.094 -5.200 7.340 1.00 0.00 H new ATOM 0 HH22 ARG A 14 8.757 -5.542 6.851 1.00 0.00 H new ATOM 249 N CYS A 15 7.130 -0.528 3.475 1.00 0.00 N ATOM 250 CA CYS A 15 8.392 -0.367 4.161 1.00 0.00 C ATOM 251 C CYS A 15 8.656 1.118 4.317 1.00 0.00 C ATOM 252 O CYS A 15 9.116 1.589 5.357 1.00 0.00 O ATOM 253 CB CYS A 15 9.506 -0.985 3.321 1.00 0.00 C ATOM 254 SG CYS A 15 10.614 -2.086 4.230 1.00 0.00 S ATOM 0 H CYS A 15 7.229 -0.634 2.465 1.00 0.00 H new ATOM 0 HA CYS A 15 8.359 -0.856 5.135 1.00 0.00 H new ATOM 0 HB2 CYS A 15 9.056 -1.542 2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 15 10.096 -0.183 2.878 1.00 0.00 H new ATOM 0 HG CYS A 15 11.518 -2.555 3.422 1.00 0.00 H new ATOM 260 N SER A 16 8.356 1.840 3.243 1.00 0.00 N ATOM 261 CA SER A 16 8.546 3.279 3.202 1.00 0.00 C ATOM 262 C SER A 16 7.326 4.025 3.735 1.00 0.00 C ATOM 263 O SER A 16 6.971 5.074 3.157 1.00 0.00 O ATOM 264 CB SER A 16 8.886 3.750 1.784 1.00 0.00 C ATOM 265 OG SER A 16 9.995 4.634 1.792 1.00 0.00 O ATOM 266 OXT SER A 16 6.743 3.561 4.738 1.00 0.00 O ATOM 0 H SER A 16 7.977 1.444 2.383 1.00 0.00 H new ATOM 0 HA SER A 16 9.389 3.511 3.854 1.00 0.00 H new ATOM 0 HB2 SER A 16 9.108 2.888 1.155 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.022 4.250 1.346 1.00 0.00 H new ATOM 0 HG SER A 16 10.193 4.919 0.875 1.00 0.00 H new TER 272 SER A 16