USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 164 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 Set 1.1: A 14 THR OG1 : rot -78:sc= 0.549 USER MOD Set 1.2: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.0512 K(o=-0.051,f=-0.88) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -46:sc= 0.662 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.235 16.398 -0.379 1.00 0.00 N ATOM 2 CA GLU A 1 0.071 14.964 -0.130 1.00 0.00 C ATOM 3 C GLU A 1 1.575 14.734 -0.017 1.00 0.00 C ATOM 4 O GLU A 1 2.359 15.306 -0.774 1.00 0.00 O ATOM 5 CB GLU A 1 -0.506 14.136 -1.280 1.00 0.00 C ATOM 6 CG GLU A 1 -1.187 12.856 -0.826 1.00 0.00 C ATOM 7 CD GLU A 1 -0.917 11.691 -1.758 1.00 0.00 C ATOM 8 OE1 GLU A 1 0.239 11.547 -2.209 1.00 0.00 O ATOM 9 OE2 GLU A 1 -1.861 10.923 -2.037 1.00 0.00 O ATOM 0 H1 GLU A 1 -1.265 16.526 -0.452 1.00 0.00 H new ATOM 0 H2 GLU A 1 0.131 16.973 0.407 1.00 0.00 H new ATOM 0 H3 GLU A 1 0.215 16.700 -1.267 1.00 0.00 H new ATOM 0 HA GLU A 1 -0.379 14.660 0.815 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -1.224 14.744 -1.830 1.00 0.00 H new ATOM 0 HB3 GLU A 1 0.296 13.885 -1.974 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -0.843 12.602 0.177 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.262 13.024 -0.762 1.00 0.00 H new ATOM 18 N ASN A 2 1.970 13.890 0.934 1.00 0.00 N ATOM 19 CA ASN A 2 3.379 13.583 1.147 1.00 0.00 C ATOM 20 C ASN A 2 3.719 12.195 0.610 1.00 0.00 C ATOM 21 O ASN A 2 2.829 11.390 0.337 1.00 0.00 O ATOM 22 CB ASN A 2 3.726 13.664 2.635 1.00 0.00 C ATOM 23 CG ASN A 2 2.494 13.670 3.519 1.00 0.00 C ATOM 24 OD1 ASN A 2 1.748 12.692 3.569 1.00 0.00 O ATOM 25 ND2 ASN A 2 2.275 14.775 4.221 1.00 0.00 N ATOM 0 H ASN A 2 1.333 13.408 1.568 1.00 0.00 H new ATOM 0 HA ASN A 2 3.970 14.321 0.605 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.358 12.818 2.904 1.00 0.00 H new ATOM 0 HB3 ASN A 2 4.307 14.567 2.821 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.461 14.838 4.833 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.920 15.562 4.148 1.00 0.00 H new ATOM 32 N PHE A 3 5.012 11.922 0.464 1.00 0.00 N ATOM 33 CA PHE A 3 5.468 10.631 -0.039 1.00 0.00 C ATOM 34 C PHE A 3 5.891 9.717 1.106 1.00 0.00 C ATOM 35 O PHE A 3 7.042 9.744 1.544 1.00 0.00 O ATOM 36 CB PHE A 3 6.633 10.821 -1.014 1.00 0.00 C ATOM 37 CG PHE A 3 6.243 11.495 -2.299 1.00 0.00 C ATOM 38 CD1 PHE A 3 5.232 10.976 -3.092 1.00 0.00 C ATOM 39 CD2 PHE A 3 6.888 12.650 -2.713 1.00 0.00 C ATOM 40 CE1 PHE A 3 4.872 11.595 -4.274 1.00 0.00 C ATOM 41 CE2 PHE A 3 6.532 13.272 -3.894 1.00 0.00 C ATOM 42 CZ PHE A 3 5.523 12.744 -4.676 1.00 0.00 C ATOM 0 H PHE A 3 5.762 12.577 0.687 1.00 0.00 H new ATOM 0 HA PHE A 3 4.637 10.162 -0.565 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.410 11.410 -0.527 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.067 9.847 -1.242 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.719 10.077 -2.783 1.00 0.00 H new ATOM 0 HD2 PHE A 3 7.677 13.068 -2.106 1.00 0.00 H new ATOM 0 HE1 PHE A 3 4.082 11.180 -4.883 1.00 0.00 H new ATOM 0 HE2 PHE A 3 7.043 14.171 -4.206 1.00 0.00 H new ATOM 0 HZ PHE A 3 5.244 13.229 -5.600 1.00 0.00 H new ATOM 52 N VAL A 4 4.952 8.907 1.587 1.00 0.00 N ATOM 53 CA VAL A 4 5.225 7.982 2.681 1.00 0.00 C ATOM 54 C VAL A 4 4.497 6.659 2.474 1.00 0.00 C ATOM 55 O VAL A 4 3.688 6.522 1.555 1.00 0.00 O ATOM 56 CB VAL A 4 4.808 8.577 4.040 1.00 0.00 C ATOM 57 CG1 VAL A 4 5.763 9.685 4.455 1.00 0.00 C ATOM 58 CG2 VAL A 4 3.376 9.090 3.984 1.00 0.00 C ATOM 0 H VAL A 4 3.995 8.873 1.236 1.00 0.00 H new ATOM 0 HA VAL A 4 6.301 7.807 2.686 1.00 0.00 H new ATOM 0 HB VAL A 4 4.857 7.788 4.790 1.00 0.00 H new ATOM 0 HG11 VAL A 4 5.452 10.092 5.417 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.772 9.282 4.541 1.00 0.00 H new ATOM 0 HG13 VAL A 4 5.751 10.476 3.705 1.00 0.00 H new ATOM 0 HG21 VAL A 4 3.100 9.506 4.953 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.296 9.864 3.221 1.00 0.00 H new ATOM 0 HG23 VAL A 4 2.704 8.268 3.738 1.00 0.00 H new ATOM 68 N GLY A 5 4.788 5.687 3.332 1.00 0.00 N ATOM 69 CA GLY A 5 4.151 4.387 3.227 1.00 0.00 C ATOM 70 C GLY A 5 3.732 3.833 4.575 1.00 0.00 C ATOM 71 O GLY A 5 4.062 4.402 5.616 1.00 0.00 O ATOM 0 H GLY A 5 5.454 5.776 4.099 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.275 4.466 2.583 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.837 3.688 2.748 1.00 0.00 H new ATOM 75 N GLY A 6 3.003 2.720 4.556 1.00 0.00 N ATOM 76 CA GLY A 6 2.551 2.110 5.793 1.00 0.00 C ATOM 77 C GLY A 6 1.683 0.890 5.557 1.00 0.00 C ATOM 78 O GLY A 6 1.123 0.328 6.499 1.00 0.00 O ATOM 0 H GLY A 6 2.718 2.231 3.707 1.00 0.00 H new ATOM 0 HA2 GLY A 6 3.417 1.825 6.391 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.991 2.844 6.372 1.00 0.00 H new ATOM 82 N CYS A 7 1.572 0.480 4.298 1.00 0.00 N ATOM 83 CA CYS A 7 0.763 -0.681 3.942 1.00 0.00 C ATOM 84 C CYS A 7 1.536 -1.977 4.178 1.00 0.00 C ATOM 85 O CYS A 7 2.766 -1.980 4.214 1.00 0.00 O ATOM 86 CB CYS A 7 0.323 -0.596 2.480 1.00 0.00 C ATOM 87 SG CYS A 7 0.046 1.104 1.883 1.00 0.00 S ATOM 0 H CYS A 7 2.031 0.933 3.508 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.121 -0.684 4.580 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.081 -1.070 1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.596 -1.168 2.355 1.00 0.00 H new ATOM 92 N ALA A 8 0.801 -3.074 4.339 1.00 0.00 N ATOM 93 CA ALA A 8 1.412 -4.379 4.572 1.00 0.00 C ATOM 94 C ALA A 8 1.812 -5.046 3.263 1.00 0.00 C ATOM 95 O ALA A 8 1.578 -4.506 2.180 1.00 0.00 O ATOM 96 CB ALA A 8 0.457 -5.272 5.351 1.00 0.00 C ATOM 0 H ALA A 8 -0.219 -3.085 4.312 1.00 0.00 H new ATOM 0 HA ALA A 8 2.318 -4.228 5.159 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.923 -6.243 5.519 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.227 -4.809 6.310 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.463 -5.405 4.782 1.00 0.00 H new ATOM 102 N THR A 9 2.417 -6.223 3.374 1.00 0.00 N ATOM 103 CA THR A 9 2.857 -6.979 2.205 1.00 0.00 C ATOM 104 C THR A 9 1.709 -7.192 1.223 1.00 0.00 C ATOM 105 O THR A 9 1.823 -6.865 0.041 1.00 0.00 O ATOM 106 CB THR A 9 3.436 -8.348 2.609 1.00 0.00 C ATOM 107 OG1 THR A 9 4.476 -8.173 3.579 1.00 0.00 O ATOM 108 CG2 THR A 9 3.989 -9.083 1.396 1.00 0.00 C ATOM 0 H THR A 9 2.615 -6.677 4.266 1.00 0.00 H new ATOM 0 HA THR A 9 3.638 -6.391 1.722 1.00 0.00 H new ATOM 0 HB THR A 9 2.631 -8.944 3.040 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.838 -9.048 3.832 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.392 -10.047 1.707 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.191 -9.241 0.671 1.00 0.00 H new ATOM 0 HG23 THR A 9 4.781 -8.489 0.940 1.00 0.00 H new ATOM 116 N GLY A 10 0.604 -7.742 1.719 1.00 0.00 N ATOM 117 CA GLY A 10 -0.548 -7.986 0.871 1.00 0.00 C ATOM 118 C GLY A 10 -1.455 -6.777 0.763 1.00 0.00 C ATOM 119 O GLY A 10 -2.531 -6.851 0.171 1.00 0.00 O ATOM 0 H GLY A 10 0.487 -8.023 2.693 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.208 -8.272 -0.125 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.116 -8.828 1.268 1.00 0.00 H new ATOM 123 N PHE A 11 -1.019 -5.661 1.339 1.00 0.00 N ATOM 124 CA PHE A 11 -1.799 -4.428 1.308 1.00 0.00 C ATOM 125 C PHE A 11 -1.207 -3.433 0.315 1.00 0.00 C ATOM 126 O PHE A 11 -0.058 -3.014 0.451 1.00 0.00 O ATOM 127 CB PHE A 11 -1.851 -3.797 2.701 1.00 0.00 C ATOM 128 CG PHE A 11 -2.946 -4.343 3.576 1.00 0.00 C ATOM 129 CD1 PHE A 11 -3.043 -5.705 3.824 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.875 -3.493 4.154 1.00 0.00 C ATOM 131 CE1 PHE A 11 -4.046 -6.207 4.630 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.882 -3.990 4.962 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.967 -5.349 5.200 1.00 0.00 C ATOM 0 H PHE A 11 -0.130 -5.585 1.833 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.811 -4.678 0.989 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.892 -3.952 3.196 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.985 -2.720 2.597 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.326 -6.380 3.382 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.812 -2.430 3.972 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.110 -7.269 4.815 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.601 -3.317 5.406 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.752 -5.740 5.830 1.00 0.00 H new ATOM 143 N LYS A 12 -2.001 -3.056 -0.682 1.00 0.00 N ATOM 144 CA LYS A 12 -1.556 -2.106 -1.696 1.00 0.00 C ATOM 145 C LYS A 12 -2.187 -0.735 -1.473 1.00 0.00 C ATOM 146 O LYS A 12 -3.325 -0.631 -1.014 1.00 0.00 O ATOM 147 CB LYS A 12 -1.902 -2.618 -3.095 1.00 0.00 C ATOM 148 CG LYS A 12 -1.164 -1.890 -4.206 1.00 0.00 C ATOM 149 CD LYS A 12 -0.325 -2.848 -5.037 1.00 0.00 C ATOM 150 CE LYS A 12 -1.166 -3.557 -6.085 1.00 0.00 C ATOM 151 NZ LYS A 12 -0.370 -3.904 -7.295 1.00 0.00 N ATOM 0 H LYS A 12 -2.955 -3.393 -0.810 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.474 -2.006 -1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.670 -3.682 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.975 -2.517 -3.255 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.882 -1.382 -4.849 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.522 -1.122 -3.775 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.480 -2.299 -5.525 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.142 -3.585 -4.384 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.590 -4.465 -5.657 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.002 -2.919 -6.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.980 -4.386 -7.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.014 -3.035 -7.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.413 -4.533 -7.027 1.00 0.00 H new ATOM 165 N ARG A 13 -1.438 0.313 -1.800 1.00 0.00 N ATOM 166 CA ARG A 13 -1.918 1.681 -1.635 1.00 0.00 C ATOM 167 C ARG A 13 -2.895 2.058 -2.745 1.00 0.00 C ATOM 168 O ARG A 13 -2.560 1.994 -3.928 1.00 0.00 O ATOM 169 CB ARG A 13 -0.740 2.657 -1.625 1.00 0.00 C ATOM 170 CG ARG A 13 -0.957 3.863 -0.728 1.00 0.00 C ATOM 171 CD ARG A 13 -1.542 5.035 -1.501 1.00 0.00 C ATOM 172 NE ARG A 13 -0.552 6.080 -1.746 1.00 0.00 N ATOM 173 CZ ARG A 13 0.125 6.205 -2.884 1.00 0.00 C ATOM 174 NH1 ARG A 13 -0.070 5.346 -3.876 1.00 0.00 N ATOM 175 NH2 ARG A 13 1.001 7.190 -3.031 1.00 0.00 N ATOM 0 H ARG A 13 -0.495 0.241 -2.181 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.443 1.741 -0.681 1.00 0.00 H new ATOM 0 HB2 ARG A 13 0.156 2.129 -1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.555 3.000 -2.643 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.627 3.594 0.089 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.009 4.159 -0.279 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.937 4.680 -2.453 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.380 5.454 -0.944 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.369 6.753 -1.002 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.741 4.586 -3.768 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.451 5.446 -4.747 1.00 0.00 H new ATOM 0 HH21 ARG A 13 1.156 7.852 -2.271 1.00 0.00 H new ATOM 0 HH22 ARG A 13 1.520 7.285 -3.904 1.00 0.00 H new ATOM 189 N THR A 14 -4.102 2.453 -2.353 1.00 0.00 N ATOM 190 CA THR A 14 -5.128 2.844 -3.312 1.00 0.00 C ATOM 191 C THR A 14 -5.074 4.342 -3.587 1.00 0.00 C ATOM 192 O THR A 14 -5.067 5.153 -2.660 1.00 0.00 O ATOM 193 CB THR A 14 -6.540 2.482 -2.812 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.692 2.868 -1.442 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.800 0.991 -2.954 1.00 0.00 C ATOM 0 H THR A 14 -4.393 2.511 -1.377 1.00 0.00 H new ATOM 0 HA THR A 14 -4.925 2.294 -4.231 1.00 0.00 H new ATOM 0 HB THR A 14 -7.264 3.021 -3.423 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.240 2.216 -0.866 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.803 0.761 -2.594 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.716 0.705 -4.003 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.068 0.436 -2.367 1.00 0.00 H new ATOM 203 N ALA A 15 -5.043 4.705 -4.865 1.00 0.00 N ATOM 204 CA ALA A 15 -4.995 6.107 -5.259 1.00 0.00 C ATOM 205 C ALA A 15 -6.339 6.790 -5.025 1.00 0.00 C ATOM 206 O ALA A 15 -6.567 7.908 -5.488 1.00 0.00 O ATOM 207 CB ALA A 15 -4.583 6.232 -6.718 1.00 0.00 C ATOM 0 H ALA A 15 -5.050 4.047 -5.645 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.251 6.607 -4.639 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.551 7.285 -6.998 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.596 5.790 -6.857 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.306 5.711 -7.346 1.00 0.00 H new ATOM 213 N ASP A 16 -7.227 6.111 -4.305 1.00 0.00 N ATOM 214 CA ASP A 16 -8.549 6.653 -4.010 1.00 0.00 C ATOM 215 C ASP A 16 -8.898 6.474 -2.536 1.00 0.00 C ATOM 216 O ASP A 16 -9.877 7.041 -2.051 1.00 0.00 O ATOM 217 CB ASP A 16 -9.607 5.974 -4.883 1.00 0.00 C ATOM 218 CG ASP A 16 -10.003 6.821 -6.078 1.00 0.00 C ATOM 219 OD1 ASP A 16 -9.427 7.915 -6.249 1.00 0.00 O ATOM 220 OD2 ASP A 16 -10.890 6.386 -6.843 1.00 0.00 O ATOM 0 H ASP A 16 -7.055 5.184 -3.915 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.533 7.720 -4.232 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.225 5.015 -5.232 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.491 5.765 -4.281 1.00 0.00 H new ATOM 225 N GLY A 17 -8.099 5.680 -1.829 1.00 0.00 N ATOM 226 CA GLY A 17 -8.352 5.445 -0.419 1.00 0.00 C ATOM 227 C GLY A 17 -7.087 5.439 0.418 1.00 0.00 C ATOM 228 O GLY A 17 -6.490 6.488 0.662 1.00 0.00 O ATOM 0 H GLY A 17 -7.284 5.197 -2.206 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.026 6.215 -0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.863 4.489 -0.302 1.00 0.00 H new ATOM 232 N ARG A 18 -6.684 4.254 0.865 1.00 0.00 N ATOM 233 CA ARG A 18 -5.488 4.107 1.689 1.00 0.00 C ATOM 234 C ARG A 18 -4.877 2.716 1.507 1.00 0.00 C ATOM 235 O ARG A 18 -5.010 2.110 0.445 1.00 0.00 O ATOM 236 CB ARG A 18 -5.838 4.355 3.159 1.00 0.00 C ATOM 237 CG ARG A 18 -5.514 5.763 3.629 1.00 0.00 C ATOM 238 CD ARG A 18 -5.595 5.875 5.143 1.00 0.00 C ATOM 239 NE ARG A 18 -4.966 7.097 5.637 1.00 0.00 N ATOM 240 CZ ARG A 18 -5.111 7.552 6.879 1.00 0.00 C ATOM 241 NH1 ARG A 18 -5.858 6.889 7.751 1.00 0.00 N ATOM 242 NH2 ARG A 18 -4.506 8.672 7.249 1.00 0.00 N ATOM 0 H ARG A 18 -7.170 3.378 0.670 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.749 4.844 1.374 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.901 4.166 3.308 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.297 3.640 3.779 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -4.514 6.038 3.295 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.208 6.469 3.173 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.640 5.855 5.452 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.112 5.010 5.597 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.383 7.632 4.994 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.324 6.026 7.471 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.966 7.242 8.702 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.930 9.185 6.582 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.617 9.021 8.201 1.00 0.00 H new ATOM 256 N CYS A 19 -4.208 2.211 2.541 1.00 0.00 N ATOM 257 CA CYS A 19 -3.587 0.894 2.471 1.00 0.00 C ATOM 258 C CYS A 19 -4.628 -0.204 2.669 1.00 0.00 C ATOM 259 O CYS A 19 -4.956 -0.568 3.798 1.00 0.00 O ATOM 260 CB CYS A 19 -2.486 0.764 3.526 1.00 0.00 C ATOM 261 SG CYS A 19 -1.114 1.946 3.322 1.00 0.00 S ATOM 0 H CYS A 19 -4.083 2.692 3.432 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.143 0.781 1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.926 0.902 4.514 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.086 -0.249 3.494 1.00 0.00 H new ATOM 266 N LYS A 20 -5.143 -0.725 1.560 1.00 0.00 N ATOM 267 CA LYS A 20 -6.146 -1.782 1.600 1.00 0.00 C ATOM 268 C LYS A 20 -5.580 -3.084 1.036 1.00 0.00 C ATOM 269 O LYS A 20 -4.618 -3.062 0.269 1.00 0.00 O ATOM 270 CB LYS A 20 -7.387 -1.365 0.806 1.00 0.00 C ATOM 271 CG LYS A 20 -8.092 -0.144 1.373 1.00 0.00 C ATOM 272 CD LYS A 20 -9.572 -0.143 1.024 1.00 0.00 C ATOM 273 CE LYS A 20 -9.812 0.344 -0.396 1.00 0.00 C ATOM 274 NZ LYS A 20 -10.050 1.813 -0.448 1.00 0.00 N ATOM 0 H LYS A 20 -4.881 -0.431 0.619 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.428 -1.947 2.640 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.097 -1.160 -0.224 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.088 -2.199 0.780 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.973 -0.124 2.456 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.625 0.761 0.984 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.974 -1.150 1.137 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.111 0.495 1.724 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.951 0.094 -1.016 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.671 -0.178 -0.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.209 2.104 -1.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.887 2.050 0.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.220 2.313 -0.069 1.00 0.00 H new ATOM 288 N PRO A 21 -6.166 -4.238 1.410 1.00 0.00 N ATOM 289 CA PRO A 21 -5.707 -5.549 0.934 1.00 0.00 C ATOM 290 C PRO A 21 -5.602 -5.616 -0.586 1.00 0.00 C ATOM 291 O PRO A 21 -6.581 -5.907 -1.274 1.00 0.00 O ATOM 292 CB PRO A 21 -6.789 -6.509 1.436 1.00 0.00 C ATOM 293 CG PRO A 21 -7.375 -5.829 2.624 1.00 0.00 C ATOM 294 CD PRO A 21 -7.318 -4.357 2.327 1.00 0.00 C ATOM 0 HA PRO A 21 -4.706 -5.783 1.297 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.544 -6.690 0.671 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.366 -7.478 1.702 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.402 -6.154 2.793 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.813 -6.067 3.527 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.239 -4.005 1.863 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.173 -3.769 3.233 1.00 0.00 H new ATOM 302 N THR A 22 -4.403 -5.349 -1.101 1.00 0.00 N ATOM 303 CA THR A 22 -4.154 -5.377 -2.539 1.00 0.00 C ATOM 304 C THR A 22 -5.194 -4.561 -3.301 1.00 0.00 C ATOM 305 O THR A 22 -6.085 -5.117 -3.945 1.00 0.00 O ATOM 306 CB THR A 22 -4.146 -6.819 -3.080 1.00 0.00 C ATOM 307 OG1 THR A 22 -4.114 -7.751 -1.993 1.00 0.00 O ATOM 308 CG2 THR A 22 -2.946 -7.049 -3.985 1.00 0.00 C ATOM 0 H THR A 22 -3.586 -5.110 -0.539 1.00 0.00 H new ATOM 0 HA THR A 22 -3.171 -4.933 -2.695 1.00 0.00 H new ATOM 0 HB THR A 22 -5.056 -6.970 -3.661 1.00 0.00 H new ATOM 0 HG1 THR A 22 -3.445 -7.465 -1.337 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.961 -8.074 -4.355 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.988 -6.358 -4.827 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.028 -6.880 -3.422 1.00 0.00 H new ATOM 316 N PHE A 23 -5.070 -3.238 -3.224 1.00 0.00 N ATOM 317 CA PHE A 23 -5.994 -2.336 -3.905 1.00 0.00 C ATOM 318 C PHE A 23 -7.440 -2.640 -3.522 1.00 0.00 C ATOM 319 O PHE A 23 -7.875 -2.177 -2.447 1.00 0.00 O ATOM 320 CB PHE A 23 -5.817 -2.446 -5.422 1.00 0.00 C ATOM 321 CG PHE A 23 -5.498 -1.137 -6.087 1.00 0.00 C ATOM 322 CD1 PHE A 23 -6.496 -0.208 -6.331 1.00 0.00 C ATOM 323 CD2 PHE A 23 -4.199 -0.839 -6.469 1.00 0.00 C ATOM 324 CE1 PHE A 23 -6.205 0.997 -6.943 1.00 0.00 C ATOM 325 CE2 PHE A 23 -3.902 0.364 -7.082 1.00 0.00 C ATOM 326 CZ PHE A 23 -4.906 1.283 -7.319 1.00 0.00 C ATOM 327 OXT PHE A 23 -8.125 -3.338 -4.300 1.00 0.00 O ATOM 0 H PHE A 23 -4.336 -2.766 -2.695 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.766 -1.317 -3.592 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.018 -3.157 -5.636 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -6.730 -2.852 -5.857 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -7.513 -0.427 -6.040 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.411 -1.554 -6.286 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -6.992 1.714 -7.127 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -2.886 0.585 -7.375 1.00 0.00 H new ATOM 0 HZ PHE A 23 -4.676 2.224 -7.797 1.00 0.00 H new TER 337 PHE A 23