USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 243 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+ -107:sc= 0.0604 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -172:sc= 1.26 (180deg=1.18) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.965 -8.013 2.691 1.00 0.00 N ATOM 2 CA GLY A 1 9.576 -7.501 2.713 1.00 0.00 C ATOM 3 C GLY A 1 8.634 -8.367 1.888 1.00 0.00 C ATOM 4 O GLY A 1 9.075 -9.195 1.087 1.00 0.00 O ATOM 0 H1 GLY A 1 11.192 -8.441 3.611 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.059 -8.730 1.944 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.621 -7.228 2.503 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.221 -7.460 3.743 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.560 -6.481 2.329 1.00 0.00 H new ATOM 10 N LEU A 2 7.322 -8.183 2.071 1.00 0.00 N ATOM 11 CA LEU A 2 6.276 -8.901 1.324 1.00 0.00 C ATOM 12 C LEU A 2 6.114 -8.372 -0.124 1.00 0.00 C ATOM 13 O LEU A 2 6.451 -7.213 -0.390 1.00 0.00 O ATOM 14 CB LEU A 2 4.938 -8.812 2.091 1.00 0.00 C ATOM 15 CG LEU A 2 4.905 -9.545 3.445 1.00 0.00 C ATOM 16 CD1 LEU A 2 3.590 -9.240 4.162 1.00 0.00 C ATOM 17 CD2 LEU A 2 5.014 -11.064 3.285 1.00 0.00 C ATOM 0 H LEU A 2 6.948 -7.522 2.752 1.00 0.00 H new ATOM 0 HA LEU A 2 6.582 -9.944 1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.704 -7.761 2.260 1.00 0.00 H new ATOM 0 HB3 LEU A 2 4.148 -9.216 1.458 1.00 0.00 H new ATOM 0 HG LEU A 2 5.762 -9.192 4.019 1.00 0.00 H new ATOM 0 HD11 LEU A 2 3.569 -9.760 5.120 1.00 0.00 H new ATOM 0 HD12 LEU A 2 3.508 -8.166 4.330 1.00 0.00 H new ATOM 0 HD13 LEU A 2 2.754 -9.576 3.548 1.00 0.00 H new ATOM 0 HD21 LEU A 2 4.986 -11.536 4.267 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.180 -11.427 2.684 1.00 0.00 H new ATOM 0 HD23 LEU A 2 5.953 -11.311 2.790 1.00 0.00 H new ATOM 29 N PRO A 3 5.565 -9.177 -1.057 1.00 0.00 N ATOM 30 CA PRO A 3 5.205 -8.736 -2.409 1.00 0.00 C ATOM 31 C PRO A 3 4.242 -7.541 -2.425 1.00 0.00 C ATOM 32 O PRO A 3 3.341 -7.445 -1.586 1.00 0.00 O ATOM 33 CB PRO A 3 4.568 -9.957 -3.087 1.00 0.00 C ATOM 34 CG PRO A 3 5.190 -11.138 -2.350 1.00 0.00 C ATOM 35 CD PRO A 3 5.332 -10.609 -0.925 1.00 0.00 C ATOM 0 HA PRO A 3 6.093 -8.382 -2.932 1.00 0.00 H new ATOM 0 HB2 PRO A 3 3.482 -9.950 -2.989 1.00 0.00 H new ATOM 0 HB3 PRO A 3 4.792 -9.986 -4.153 1.00 0.00 H new ATOM 0 HG2 PRO A 3 4.554 -12.022 -2.392 1.00 0.00 H new ATOM 0 HG3 PRO A 3 6.154 -11.419 -2.775 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.432 -10.807 -0.342 1.00 0.00 H new ATOM 0 HD3 PRO A 3 6.160 -11.094 -0.408 1.00 0.00 H new ATOM 43 N ARG A 4 4.361 -6.664 -3.432 1.00 0.00 N ATOM 44 CA ARG A 4 3.533 -5.445 -3.574 1.00 0.00 C ATOM 45 C ARG A 4 2.030 -5.741 -3.641 1.00 0.00 C ATOM 46 O ARG A 4 1.239 -5.006 -3.052 1.00 0.00 O ATOM 47 CB ARG A 4 3.983 -4.642 -4.810 1.00 0.00 C ATOM 48 CG ARG A 4 5.384 -4.029 -4.629 1.00 0.00 C ATOM 49 CD ARG A 4 5.818 -3.190 -5.839 1.00 0.00 C ATOM 50 NE ARG A 4 5.976 -4.001 -7.066 1.00 0.00 N ATOM 51 CZ ARG A 4 7.038 -4.695 -7.439 1.00 0.00 C ATOM 52 NH1 ARG A 4 8.123 -4.755 -6.720 1.00 0.00 N ATOM 53 NH2 ARG A 4 7.028 -5.356 -8.561 1.00 0.00 N1+ ATOM 0 H ARG A 4 5.042 -6.777 -4.183 1.00 0.00 H new ATOM 0 HA ARG A 4 3.688 -4.850 -2.674 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.984 -5.294 -5.684 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.263 -3.847 -5.006 1.00 0.00 H new ATOM 0 HG2 ARG A 4 5.391 -3.404 -3.736 1.00 0.00 H new ATOM 0 HG3 ARG A 4 6.108 -4.827 -4.465 1.00 0.00 H new ATOM 0 HD2 ARG A 4 5.080 -2.408 -6.017 1.00 0.00 H new ATOM 0 HD3 ARG A 4 6.761 -2.693 -5.612 1.00 0.00 H new ATOM 0 HE ARG A 4 5.174 -4.028 -7.696 1.00 0.00 H new ATOM 0 HH11 ARG A 4 8.175 -4.255 -5.833 1.00 0.00 H new ATOM 0 HH12 ARG A 4 8.920 -5.302 -7.045 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.199 -5.339 -9.155 1.00 0.00 H new ATOM 0 HH22 ARG A 4 7.849 -5.890 -8.846 1.00 0.00 H new ATOM 67 N LYS A 5 1.634 -6.854 -4.271 1.00 0.00 N ATOM 68 CA LYS A 5 0.229 -7.308 -4.351 1.00 0.00 C ATOM 69 C LYS A 5 -0.353 -7.768 -3.005 1.00 0.00 C ATOM 70 O LYS A 5 -1.563 -7.687 -2.806 1.00 0.00 O ATOM 71 CB LYS A 5 0.084 -8.371 -5.457 1.00 0.00 C ATOM 72 CG LYS A 5 0.761 -9.718 -5.147 1.00 0.00 C ATOM 73 CD LYS A 5 0.690 -10.652 -6.366 1.00 0.00 C ATOM 74 CE LYS A 5 1.355 -12.014 -6.113 1.00 0.00 C ATOM 75 NZ LYS A 5 0.538 -12.894 -5.235 1.00 0.00 N1+ ATOM 0 H LYS A 5 2.285 -7.477 -4.748 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.377 -6.443 -4.620 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -0.977 -8.546 -5.637 1.00 0.00 H new ATOM 0 HB3 LYS A 5 0.503 -7.973 -6.381 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.802 -9.553 -4.869 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.274 -10.188 -4.293 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -0.354 -10.808 -6.638 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.173 -10.170 -7.216 1.00 0.00 H new ATOM 0 HE2 LYS A 5 1.524 -12.514 -7.066 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.333 -11.858 -5.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.031 -13.799 -5.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.397 -12.431 -4.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -0.386 -13.067 -5.680 1.00 0.00 H new ATOM 89 N ILE A 6 0.501 -8.190 -2.067 1.00 0.00 N ATOM 90 CA ILE A 6 0.122 -8.554 -0.690 1.00 0.00 C ATOM 91 C ILE A 6 0.127 -7.312 0.211 1.00 0.00 C ATOM 92 O ILE A 6 -0.844 -7.080 0.931 1.00 0.00 O ATOM 93 CB ILE A 6 1.018 -9.702 -0.163 1.00 0.00 C ATOM 94 CG1 ILE A 6 0.775 -10.967 -1.024 1.00 0.00 C ATOM 95 CG2 ILE A 6 0.726 -9.970 1.324 1.00 0.00 C ATOM 96 CD1 ILE A 6 1.557 -12.217 -0.602 1.00 0.00 C ATOM 0 H ILE A 6 1.500 -8.292 -2.244 1.00 0.00 H new ATOM 0 HA ILE A 6 -0.898 -8.937 -0.682 1.00 0.00 H new ATOM 0 HB ILE A 6 2.068 -9.419 -0.243 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.289 -11.201 -1.001 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.028 -10.734 -2.058 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.363 -10.779 1.680 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.927 -9.068 1.903 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.320 -10.252 1.444 1.00 0.00 H new ATOM 0 HD11 ILE A 6 1.312 -13.042 -1.271 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.626 -12.012 -0.654 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.289 -12.486 0.420 1.00 0.00 H new ATOM 108 N LEU A 7 1.153 -6.456 0.114 1.00 0.00 N ATOM 109 CA LEU A 7 1.191 -5.159 0.808 1.00 0.00 C ATOM 110 C LEU A 7 -0.014 -4.277 0.444 1.00 0.00 C ATOM 111 O LEU A 7 -0.545 -3.573 1.300 1.00 0.00 O ATOM 112 CB LEU A 7 2.501 -4.423 0.467 1.00 0.00 C ATOM 113 CG LEU A 7 3.782 -5.059 1.037 1.00 0.00 C ATOM 114 CD1 LEU A 7 4.999 -4.285 0.531 1.00 0.00 C ATOM 115 CD2 LEU A 7 3.806 -5.033 2.569 1.00 0.00 C ATOM 0 H LEU A 7 1.983 -6.643 -0.449 1.00 0.00 H new ATOM 0 HA LEU A 7 1.144 -5.355 1.879 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.595 -4.367 -0.617 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.429 -3.399 0.834 1.00 0.00 H new ATOM 0 HG LEU A 7 3.804 -6.097 0.706 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.908 -4.733 0.933 1.00 0.00 H new ATOM 0 HD12 LEU A 7 5.027 -4.322 -0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.931 -3.247 0.857 1.00 0.00 H new ATOM 0 HD21 LEU A 7 4.728 -5.492 2.926 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.756 -4.001 2.916 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.951 -5.588 2.956 1.00 0.00 H new ATOM 127 N CYS A 8 -0.506 -4.371 -0.793 1.00 0.00 N ATOM 128 CA CYS A 8 -1.695 -3.657 -1.263 1.00 0.00 C ATOM 129 C CYS A 8 -2.977 -4.062 -0.513 1.00 0.00 C ATOM 130 O CYS A 8 -3.819 -3.208 -0.236 1.00 0.00 O ATOM 131 CB CYS A 8 -1.819 -3.884 -2.774 1.00 0.00 C ATOM 132 SG CYS A 8 -3.253 -3.113 -3.567 1.00 0.00 S ATOM 0 H CYS A 8 -0.080 -4.958 -1.511 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.575 -2.594 -1.053 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.915 -3.509 -3.255 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.857 -4.957 -2.960 1.00 0.00 H new ATOM 137 N ALA A 9 -3.108 -5.326 -0.099 1.00 0.00 N ATOM 138 CA ALA A 9 -4.272 -5.788 0.664 1.00 0.00 C ATOM 139 C ALA A 9 -4.297 -5.216 2.094 1.00 0.00 C ATOM 140 O ALA A 9 -5.366 -5.070 2.687 1.00 0.00 O ATOM 141 CB ALA A 9 -4.285 -7.317 0.670 1.00 0.00 C ATOM 0 H ALA A 9 -2.416 -6.053 -0.281 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.176 -5.419 0.180 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.147 -7.671 1.235 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.347 -7.684 -0.354 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.370 -7.687 1.134 1.00 0.00 H new ATOM 147 N ILE A 10 -3.129 -4.839 2.625 1.00 0.00 N ATOM 148 CA ILE A 10 -2.984 -4.083 3.875 1.00 0.00 C ATOM 149 C ILE A 10 -3.250 -2.596 3.614 1.00 0.00 C ATOM 150 O ILE A 10 -4.082 -1.985 4.282 1.00 0.00 O ATOM 151 CB ILE A 10 -1.578 -4.307 4.485 1.00 0.00 C ATOM 152 CG1 ILE A 10 -1.141 -5.791 4.512 1.00 0.00 C ATOM 153 CG2 ILE A 10 -1.502 -3.678 5.888 1.00 0.00 C ATOM 154 CD1 ILE A 10 -2.028 -6.731 5.339 1.00 0.00 C ATOM 0 H ILE A 10 -2.234 -5.057 2.186 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.716 -4.441 4.599 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.868 -3.807 3.826 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.109 -6.160 3.487 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.124 -5.844 4.902 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.509 -3.842 6.307 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.694 -2.607 5.818 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.249 -4.139 6.534 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.630 -7.745 5.288 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.042 -6.398 6.377 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.042 -6.719 4.940 1.00 0.00 H new ATOM 166 N ALA A 11 -2.590 -2.025 2.601 1.00 0.00 N ATOM 167 CA ALA A 11 -2.619 -0.601 2.271 1.00 0.00 C ATOM 168 C ALA A 11 -4.040 -0.081 2.008 1.00 0.00 C ATOM 169 O ALA A 11 -4.463 0.915 2.597 1.00 0.00 O ATOM 170 CB ALA A 11 -1.722 -0.387 1.045 1.00 0.00 C ATOM 0 H ALA A 11 -2.000 -2.564 1.967 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.251 -0.032 3.125 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.723 0.669 0.773 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.705 -0.701 1.279 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.100 -0.977 0.210 1.00 0.00 H new ATOM 176 N LYS A 12 -4.781 -0.788 1.152 1.00 0.00 N ATOM 177 CA LYS A 12 -6.160 -0.490 0.742 1.00 0.00 C ATOM 178 C LYS A 12 -7.193 -0.709 1.853 1.00 0.00 C ATOM 179 O LYS A 12 -8.175 0.029 1.925 1.00 0.00 O ATOM 180 CB LYS A 12 -6.443 -1.349 -0.501 1.00 0.00 C ATOM 181 CG LYS A 12 -7.508 -0.777 -1.449 1.00 0.00 C ATOM 182 CD LYS A 12 -7.017 -0.830 -2.908 1.00 0.00 C ATOM 183 CE LYS A 12 -6.709 -2.243 -3.430 1.00 0.00 C ATOM 184 NZ LYS A 12 -7.934 -3.072 -3.590 1.00 0.00 N1+ ATOM 0 H LYS A 12 -4.419 -1.628 0.701 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.255 0.571 0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.514 -1.478 -1.056 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.760 -2.340 -0.176 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.434 -1.344 -1.350 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.734 0.253 -1.172 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -7.774 -0.377 -3.549 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.118 -0.220 -2.997 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.197 -2.169 -4.389 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -6.025 -2.740 -2.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -7.672 -4.014 -3.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.411 -3.168 -2.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.577 -2.614 -4.267 1.00 0.00 H new ATOM 198 N LYS A 13 -6.946 -1.673 2.753 1.00 0.00 N ATOM 199 CA LYS A 13 -7.789 -1.945 3.934 1.00 0.00 C ATOM 200 C LYS A 13 -7.591 -0.917 5.059 1.00 0.00 C ATOM 201 O LYS A 13 -8.568 -0.508 5.690 1.00 0.00 O ATOM 202 CB LYS A 13 -7.529 -3.391 4.389 1.00 0.00 C ATOM 203 CG LYS A 13 -8.504 -3.870 5.476 1.00 0.00 C ATOM 204 CD LYS A 13 -8.298 -5.346 5.853 1.00 0.00 C ATOM 205 CE LYS A 13 -8.616 -6.298 4.690 1.00 0.00 C ATOM 206 NZ LYS A 13 -8.517 -7.723 5.103 1.00 0.00 N1+ ATOM 0 H LYS A 13 -6.142 -2.297 2.682 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.838 -1.840 3.659 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.602 -4.054 3.527 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.509 -3.468 4.766 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.381 -3.252 6.366 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.527 -3.728 5.128 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.266 -5.496 6.170 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.932 -5.593 6.704 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.621 -6.096 4.318 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.927 -6.109 3.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.738 -8.336 4.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.551 -7.922 5.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.192 -7.909 5.872 1.00 0.00 H new ATOM 220 N LYS A 14 -6.349 -0.468 5.292 1.00 0.00 N ATOM 221 CA LYS A 14 -5.992 0.534 6.321 1.00 0.00 C ATOM 222 C LYS A 14 -6.164 1.991 5.868 1.00 0.00 C ATOM 223 O LYS A 14 -6.292 2.875 6.717 1.00 0.00 O ATOM 224 CB LYS A 14 -4.554 0.284 6.822 1.00 0.00 C ATOM 225 CG LYS A 14 -4.439 -0.707 7.993 1.00 0.00 C ATOM 226 CD LYS A 14 -4.958 -2.127 7.727 1.00 0.00 C ATOM 227 CE LYS A 14 -4.673 -2.994 8.962 1.00 0.00 C ATOM 228 NZ LYS A 14 -5.221 -4.369 8.823 1.00 0.00 N1+ ATOM 0 H LYS A 14 -5.542 -0.796 4.761 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.702 0.399 7.137 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.955 -0.087 5.991 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.120 1.236 7.127 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.391 -0.773 8.285 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.982 -0.297 8.845 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.028 -2.106 7.519 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.471 -2.549 6.848 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.597 -3.049 9.125 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.105 -2.520 9.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.005 -4.917 9.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.252 -4.320 8.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.790 -4.833 7.998 1.00 0.00 H new ATOM 242 N GLY A 15 -6.151 2.259 4.561 1.00 0.00 N ATOM 243 CA GLY A 15 -6.091 3.623 4.012 1.00 0.00 C ATOM 244 C GLY A 15 -4.671 4.204 4.065 1.00 0.00 C ATOM 245 O GLY A 15 -4.484 5.404 4.275 1.00 0.00 O ATOM 0 H GLY A 15 -6.182 1.533 3.845 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -6.440 3.614 2.979 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.768 4.269 4.572 1.00 0.00 H new ATOM 249 N LYS A 16 -3.668 3.330 3.910 1.00 0.00 N ATOM 250 CA LYS A 16 -2.221 3.612 3.980 1.00 0.00 C ATOM 251 C LYS A 16 -1.571 3.691 2.594 1.00 0.00 C ATOM 252 O LYS A 16 -0.420 4.100 2.457 1.00 0.00 O ATOM 253 CB LYS A 16 -1.564 2.525 4.842 1.00 0.00 C ATOM 254 CG LYS A 16 -1.645 2.847 6.342 1.00 0.00 C ATOM 255 CD LYS A 16 -1.059 1.718 7.209 1.00 0.00 C ATOM 256 CE LYS A 16 0.409 1.385 6.897 1.00 0.00 C ATOM 257 NZ LYS A 16 1.340 2.468 7.315 1.00 0.00 N1+ ATOM 0 H LYS A 16 -3.853 2.345 3.720 1.00 0.00 H new ATOM 0 HA LYS A 16 -2.072 4.593 4.431 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.050 1.568 4.651 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.519 2.415 4.551 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.108 3.774 6.543 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.685 3.015 6.621 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.141 2.000 8.259 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.661 0.820 7.073 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.684 0.459 7.402 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.519 1.209 5.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.316 2.195 7.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.098 3.347 6.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.257 2.620 8.340 1.00 0.00 H new ATOM 271 N CYS A 17 -2.326 3.309 1.568 1.00 0.00 N ATOM 272 CA CYS A 17 -2.006 3.436 0.153 1.00 0.00 C ATOM 273 C CYS A 17 -1.916 4.911 -0.291 1.00 0.00 C ATOM 274 O CYS A 17 -2.878 5.508 -0.777 1.00 0.00 O ATOM 275 CB CYS A 17 -3.059 2.642 -0.622 1.00 0.00 C ATOM 276 SG CYS A 17 -4.794 2.886 -0.172 1.00 0.00 S ATOM 0 H CYS A 17 -3.237 2.874 1.715 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.016 3.029 -0.053 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.950 2.883 -1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.829 1.582 -0.511 1.00 0.00 H new ATOM 281 N LYS A 18 -0.730 5.493 -0.093 1.00 0.00 N ATOM 282 CA LYS A 18 -0.397 6.916 -0.310 1.00 0.00 C ATOM 283 C LYS A 18 0.941 7.070 -1.041 1.00 0.00 C ATOM 284 O LYS A 18 1.729 6.124 -1.108 1.00 0.00 O ATOM 285 CB LYS A 18 -0.385 7.656 1.044 1.00 0.00 C ATOM 286 CG LYS A 18 -1.768 7.693 1.717 1.00 0.00 C ATOM 287 CD LYS A 18 -1.730 8.490 3.027 1.00 0.00 C ATOM 288 CE LYS A 18 -3.122 8.500 3.670 1.00 0.00 C ATOM 289 NZ LYS A 18 -3.130 9.256 4.951 1.00 0.00 N1+ ATOM 0 H LYS A 18 0.073 4.960 0.242 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.160 7.362 -0.947 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.326 7.170 1.712 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.033 8.676 0.892 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.493 8.141 1.038 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.104 6.676 1.917 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.006 8.047 3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.402 9.511 2.833 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.839 8.945 2.980 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.447 7.475 3.850 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.087 9.241 5.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.464 8.816 5.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.844 10.240 4.775 1.00 0.00 H new ATOM 303 N GLY A 19 1.187 8.244 -1.626 1.00 0.00 N ATOM 304 CA GLY A 19 2.377 8.504 -2.448 1.00 0.00 C ATOM 305 C GLY A 19 2.486 7.509 -3.618 1.00 0.00 C ATOM 306 O GLY A 19 1.488 7.302 -4.317 1.00 0.00 O ATOM 0 H GLY A 19 0.564 9.048 -1.544 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.336 9.521 -2.837 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.271 8.436 -1.827 1.00 0.00 H new ATOM 310 N PRO A 20 3.638 6.842 -3.836 1.00 0.00 N ATOM 311 CA PRO A 20 3.777 5.847 -4.902 1.00 0.00 C ATOM 312 C PRO A 20 2.903 4.601 -4.674 1.00 0.00 C ATOM 313 O PRO A 20 2.420 4.015 -5.641 1.00 0.00 O ATOM 314 CB PRO A 20 5.270 5.503 -4.938 1.00 0.00 C ATOM 315 CG PRO A 20 5.731 5.750 -3.502 1.00 0.00 C ATOM 316 CD PRO A 20 4.873 6.937 -3.066 1.00 0.00 C ATOM 0 HA PRO A 20 3.429 6.244 -5.856 1.00 0.00 H new ATOM 0 HB2 PRO A 20 5.436 4.469 -5.240 1.00 0.00 H new ATOM 0 HB3 PRO A 20 5.809 6.132 -5.646 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.565 4.878 -2.869 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.795 5.982 -3.454 1.00 0.00 H new ATOM 0 HD2 PRO A 20 4.670 6.900 -1.996 1.00 0.00 H new ATOM 0 HD3 PRO A 20 5.383 7.880 -3.261 1.00 0.00 H new ATOM 324 N LEU A 21 2.619 4.214 -3.422 1.00 0.00 N ATOM 325 CA LEU A 21 1.807 3.027 -3.122 1.00 0.00 C ATOM 326 C LEU A 21 0.338 3.198 -3.543 1.00 0.00 C ATOM 327 O LEU A 21 -0.308 2.223 -3.921 1.00 0.00 O ATOM 328 CB LEU A 21 1.956 2.676 -1.630 1.00 0.00 C ATOM 329 CG LEU A 21 1.300 1.346 -1.201 1.00 0.00 C ATOM 330 CD1 LEU A 21 1.823 0.129 -1.968 1.00 0.00 C ATOM 331 CD2 LEU A 21 1.581 1.122 0.283 1.00 0.00 C ATOM 0 H LEU A 21 2.944 4.712 -2.593 1.00 0.00 H new ATOM 0 HA LEU A 21 2.177 2.191 -3.716 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.018 2.634 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.525 3.483 -1.038 1.00 0.00 H new ATOM 0 HG LEU A 21 0.235 1.436 -1.417 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.317 -0.769 -1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.629 0.259 -3.033 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.896 0.030 -1.805 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.124 0.185 0.603 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.658 1.075 0.446 1.00 0.00 H new ATOM 0 HD23 LEU A 21 1.162 1.946 0.861 1.00 0.00 H new ATOM 343 N LYS A 22 -0.177 4.434 -3.567 1.00 0.00 N ATOM 344 CA LYS A 22 -1.497 4.780 -4.130 1.00 0.00 C ATOM 345 C LYS A 22 -1.588 4.425 -5.616 1.00 0.00 C ATOM 346 O LYS A 22 -2.581 3.845 -6.052 1.00 0.00 O ATOM 347 CB LYS A 22 -1.751 6.284 -3.931 1.00 0.00 C ATOM 348 CG LYS A 22 -3.209 6.700 -4.178 1.00 0.00 C ATOM 349 CD LYS A 22 -3.330 8.225 -4.078 1.00 0.00 C ATOM 350 CE LYS A 22 -4.773 8.749 -4.094 1.00 0.00 C ATOM 351 NZ LYS A 22 -5.437 8.565 -5.407 1.00 0.00 N1+ ATOM 0 H LYS A 22 0.319 5.241 -3.189 1.00 0.00 H new ATOM 0 HA LYS A 22 -2.257 4.199 -3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -1.471 6.560 -2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -1.103 6.845 -4.604 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.533 6.363 -5.163 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.863 6.224 -3.447 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -2.846 8.556 -3.159 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -2.783 8.676 -4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.350 8.235 -3.325 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.773 9.808 -3.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.355 9.055 -5.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.836 8.960 -6.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.587 7.551 -5.581 1.00 0.00 H new ATOM 365 N LEU A 23 -0.528 4.727 -6.366 1.00 0.00 N ATOM 366 CA LEU A 23 -0.404 4.433 -7.799 1.00 0.00 C ATOM 367 C LEU A 23 -0.146 2.939 -8.078 1.00 0.00 C ATOM 368 O LEU A 23 -0.633 2.414 -9.077 1.00 0.00 O ATOM 369 CB LEU A 23 0.697 5.343 -8.382 1.00 0.00 C ATOM 370 CG LEU A 23 0.914 5.222 -9.904 1.00 0.00 C ATOM 371 CD1 LEU A 23 -0.334 5.593 -10.710 1.00 0.00 C ATOM 372 CD2 LEU A 23 2.048 6.156 -10.331 1.00 0.00 C ATOM 0 H LEU A 23 0.293 5.197 -5.985 1.00 0.00 H new ATOM 0 HA LEU A 23 -1.351 4.646 -8.295 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.451 6.379 -8.148 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.637 5.117 -7.878 1.00 0.00 H new ATOM 0 HG LEU A 23 1.154 4.178 -10.107 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.124 5.490 -11.775 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.154 4.930 -10.436 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -0.614 6.624 -10.494 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.203 6.072 -11.407 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.786 7.184 -10.081 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.964 5.878 -9.810 1.00 0.00 H new ATOM 384 N VAL A 24 0.561 2.234 -7.188 1.00 0.00 N ATOM 385 CA VAL A 24 0.789 0.774 -7.276 1.00 0.00 C ATOM 386 C VAL A 24 -0.484 -0.024 -6.958 1.00 0.00 C ATOM 387 O VAL A 24 -0.792 -1.002 -7.639 1.00 0.00 O ATOM 388 CB VAL A 24 1.943 0.363 -6.334 1.00 0.00 C ATOM 389 CG1 VAL A 24 2.137 -1.155 -6.207 1.00 0.00 C ATOM 390 CG2 VAL A 24 3.277 0.946 -6.815 1.00 0.00 C ATOM 0 H VAL A 24 1.000 2.661 -6.372 1.00 0.00 H new ATOM 0 HA VAL A 24 1.066 0.539 -8.304 1.00 0.00 H new ATOM 0 HB VAL A 24 1.654 0.759 -5.361 1.00 0.00 H new ATOM 0 HG11 VAL A 24 2.965 -1.360 -5.529 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.226 -1.607 -5.814 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.358 -1.577 -7.188 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.073 0.642 -6.135 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.495 0.577 -7.817 1.00 0.00 H new ATOM 0 HG23 VAL A 24 3.212 2.034 -6.835 1.00 0.00 H new ATOM 400 N CYS A 25 -1.234 0.391 -5.932 1.00 0.00 N ATOM 401 CA CYS A 25 -2.350 -0.362 -5.345 1.00 0.00 C ATOM 402 C CYS A 25 -3.740 0.090 -5.841 1.00 0.00 C ATOM 403 O CYS A 25 -4.743 -0.591 -5.614 1.00 0.00 O ATOM 404 CB CYS A 25 -2.197 -0.240 -3.825 1.00 0.00 C ATOM 405 SG CYS A 25 -3.326 -1.218 -2.810 1.00 0.00 S ATOM 0 H CYS A 25 -1.077 1.288 -5.472 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.302 -1.403 -5.664 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.177 -0.520 -3.563 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -2.320 0.809 -3.555 1.00 0.00 H new ATOM 410 N LYS A 26 -3.792 1.228 -6.543 1.00 0.00 N ATOM 411 CA LYS A 26 -4.992 1.908 -7.061 1.00 0.00 C ATOM 412 C LYS A 26 -5.948 2.308 -5.935 1.00 0.00 C ATOM 413 O LYS A 26 -7.019 1.729 -5.737 1.00 0.00 O ATOM 414 CB LYS A 26 -5.636 1.143 -8.237 1.00 0.00 C ATOM 415 CG LYS A 26 -4.956 1.477 -9.573 1.00 0.00 C ATOM 416 CD LYS A 26 -3.563 0.861 -9.768 1.00 0.00 C ATOM 417 CE LYS A 26 -2.834 1.541 -10.930 1.00 0.00 C ATOM 418 NZ LYS A 26 -3.434 1.233 -12.255 1.00 0.00 N1+ ATOM 0 H LYS A 26 -2.940 1.735 -6.782 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.683 2.855 -7.504 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.570 0.071 -8.053 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.696 1.392 -8.296 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.601 1.142 -10.385 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.872 2.560 -9.659 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.980 0.968 -8.853 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.655 -0.207 -9.964 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -2.844 2.620 -10.775 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.790 1.228 -10.929 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -2.898 1.721 -13.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.402 0.207 -12.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -4.423 1.555 -12.272 1.00 0.00 H new ATOM 432 N CYS A 27 -5.504 3.335 -5.211 1.00 0.00 N ATOM 433 CA CYS A 27 -6.259 4.044 -4.169 1.00 0.00 C ATOM 434 C CYS A 27 -6.596 5.494 -4.585 1.00 0.00 C ATOM 435 O CYS A 27 -6.184 5.929 -5.685 1.00 0.00 O ATOM 436 CB CYS A 27 -5.475 3.948 -2.852 1.00 0.00 C ATOM 437 SG CYS A 27 -5.726 2.425 -1.916 1.00 0.00 S ATOM 438 OXT CYS A 27 -7.281 6.202 -3.813 1.00 0.00 O1- ATOM 0 H CYS A 27 -4.566 3.715 -5.338 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.230 3.571 -4.024 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -4.412 4.049 -3.072 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -5.751 4.793 -2.221 1.00 0.00 H new TER 443 CYS A 27