USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=6 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 Single : A 1 GLU N :NH3+ 167:sc= 0.376 (180deg=-0.244!) USER MOD Single : A 2 ASN : amide:sc= -0.271 K(o=-0.27,f=-5.9!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl -141:sc= 0 (180deg=-0.675) USER MOD Single : A 14 THR OG1 : rot -170:sc= -0.248 USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 1.29 (180deg=1.17) USER MOD Single : A 22 THR OG1 : rot -32:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.063 -1.008 8.176 1.00 7.99 N ATOM 2 CA GLU A 1 -7.508 -0.883 9.583 1.00 7.84 C ATOM 3 C GLU A 1 -8.785 -0.047 9.706 1.00 7.02 C ATOM 4 O GLU A 1 -9.692 -0.411 10.450 1.00 7.04 O ATOM 5 CB GLU A 1 -6.389 -0.292 10.465 1.00 8.47 C ATOM 6 CG GLU A 1 -6.043 1.170 10.200 1.00 8.83 C ATOM 7 CD GLU A 1 -5.535 1.416 8.798 1.00 9.37 C ATOM 8 OE1 GLU A 1 -6.365 1.452 7.865 1.00 9.68 O ATOM 9 OE2 GLU A 1 -4.312 1.550 8.627 1.00 9.69 O ATOM 0 H1 GLU A 1 -6.094 -1.384 8.151 1.00 7.99 H new ATOM 0 H2 GLU A 1 -7.699 -1.654 7.667 1.00 7.99 H new ATOM 0 H3 GLU A 1 -7.083 -0.073 7.721 1.00 7.99 H new ATOM 0 HA GLU A 1 -7.736 -1.888 9.938 1.00 7.84 H new ATOM 0 HB2 GLU A 1 -6.683 -0.394 11.510 1.00 8.47 H new ATOM 0 HB3 GLU A 1 -5.488 -0.890 10.328 1.00 8.47 H new ATOM 0 HG2 GLU A 1 -6.928 1.783 10.372 1.00 8.83 H new ATOM 0 HG3 GLU A 1 -5.287 1.493 10.916 1.00 8.83 H new ATOM 18 N ASN A 2 -8.872 1.066 8.979 1.00 6.60 N ATOM 19 CA ASN A 2 -10.047 1.930 9.073 1.00 6.12 C ATOM 20 C ASN A 2 -11.135 1.476 8.103 1.00 5.40 C ATOM 21 O ASN A 2 -12.305 1.383 8.470 1.00 5.43 O ATOM 22 CB ASN A 2 -9.679 3.408 8.829 1.00 6.69 C ATOM 23 CG ASN A 2 -9.290 3.725 7.392 1.00 7.19 C ATOM 24 OD1 ASN A 2 -8.715 2.899 6.683 1.00 7.33 O ATOM 25 ND2 ASN A 2 -9.598 4.936 6.961 1.00 7.77 N ATOM 0 H ASN A 2 -8.155 1.387 8.328 1.00 6.60 H new ATOM 0 HA ASN A 2 -10.437 1.848 10.087 1.00 6.12 H new ATOM 0 HB2 ASN A 2 -10.526 4.033 9.110 1.00 6.69 H new ATOM 0 HB3 ASN A 2 -8.852 3.678 9.486 1.00 6.69 H new ATOM 0 HD21 ASN A 2 -9.359 5.215 6.009 1.00 7.77 H new ATOM 0 HD22 ASN A 2 -10.075 5.592 7.580 1.00 7.77 H new ATOM 32 N PHE A 3 -10.743 1.177 6.875 1.00 5.12 N ATOM 33 CA PHE A 3 -11.687 0.756 5.855 1.00 4.84 C ATOM 34 C PHE A 3 -11.030 -0.255 4.930 1.00 4.30 C ATOM 35 O PHE A 3 -11.496 -1.386 4.798 1.00 4.34 O ATOM 36 CB PHE A 3 -12.180 1.970 5.058 1.00 5.46 C ATOM 37 CG PHE A 3 -13.353 1.680 4.165 1.00 6.08 C ATOM 38 CD1 PHE A 3 -14.648 1.756 4.656 1.00 6.50 C ATOM 39 CD2 PHE A 3 -13.163 1.334 2.836 1.00 6.60 C ATOM 40 CE1 PHE A 3 -15.730 1.492 3.840 1.00 7.33 C ATOM 41 CE2 PHE A 3 -14.242 1.068 2.014 1.00 7.48 C ATOM 42 CZ PHE A 3 -15.528 1.148 2.520 1.00 7.81 C ATOM 0 H PHE A 3 -9.774 1.219 6.561 1.00 5.12 H new ATOM 0 HA PHE A 3 -12.545 0.286 6.335 1.00 4.84 H new ATOM 0 HB2 PHE A 3 -12.454 2.762 5.755 1.00 5.46 H new ATOM 0 HB3 PHE A 3 -11.359 2.350 4.450 1.00 5.46 H new ATOM 0 HD1 PHE A 3 -14.812 2.025 5.689 1.00 6.50 H new ATOM 0 HD2 PHE A 3 -12.161 1.272 2.439 1.00 6.60 H new ATOM 0 HE1 PHE A 3 -16.733 1.555 4.235 1.00 7.33 H new ATOM 0 HE2 PHE A 3 -14.082 0.799 0.980 1.00 7.48 H new ATOM 0 HZ PHE A 3 -16.373 0.941 1.881 1.00 7.81 H new ATOM 52 N ALA A 4 -9.934 0.156 4.310 1.00 4.02 N ATOM 53 CA ALA A 4 -9.192 -0.713 3.409 1.00 3.62 C ATOM 54 C ALA A 4 -8.132 -1.495 4.173 1.00 3.11 C ATOM 55 O ALA A 4 -7.958 -1.303 5.382 1.00 3.43 O ATOM 56 CB ALA A 4 -8.554 0.106 2.296 1.00 3.79 C ATOM 0 H ALA A 4 -9.537 1.090 4.415 1.00 4.02 H new ATOM 0 HA ALA A 4 -9.886 -1.425 2.963 1.00 3.62 H new ATOM 0 HB1 ALA A 4 -8.002 -0.555 1.628 1.00 3.79 H new ATOM 0 HB2 ALA A 4 -9.331 0.623 1.733 1.00 3.79 H new ATOM 0 HB3 ALA A 4 -7.871 0.838 2.728 1.00 3.79 H new ATOM 62 N GLY A 5 -7.420 -2.364 3.467 1.00 2.87 N ATOM 63 CA GLY A 5 -6.401 -3.186 4.096 1.00 2.68 C ATOM 64 C GLY A 5 -5.017 -2.915 3.545 1.00 2.13 C ATOM 65 O GLY A 5 -4.238 -3.842 3.318 1.00 2.52 O ATOM 0 H GLY A 5 -7.530 -2.516 2.464 1.00 2.87 H new ATOM 0 HA2 GLY A 5 -6.403 -3.003 5.171 1.00 2.68 H new ATOM 0 HA3 GLY A 5 -6.647 -4.238 3.951 1.00 2.68 H new ATOM 69 N GLY A 6 -4.716 -1.646 3.317 1.00 1.72 N ATOM 70 CA GLY A 6 -3.404 -1.273 2.838 1.00 1.49 C ATOM 71 C GLY A 6 -3.405 -0.899 1.372 1.00 1.14 C ATOM 72 O GLY A 6 -4.427 -0.483 0.831 1.00 1.29 O ATOM 0 H GLY A 6 -5.359 -0.867 3.456 1.00 1.72 H new ATOM 0 HA2 GLY A 6 -3.033 -0.432 3.424 1.00 1.49 H new ATOM 0 HA3 GLY A 6 -2.714 -2.101 2.997 1.00 1.49 H new ATOM 76 N CYS A 7 -2.248 -1.038 0.734 1.00 0.79 N ATOM 77 CA CYS A 7 -2.099 -0.717 -0.683 1.00 0.57 C ATOM 78 C CYS A 7 -2.596 -1.874 -1.544 1.00 0.39 C ATOM 79 O CYS A 7 -3.781 -1.956 -1.861 1.00 0.42 O ATOM 80 CB CYS A 7 -0.628 -0.416 -0.994 1.00 0.53 C ATOM 81 SG CYS A 7 -0.286 0.113 -2.705 1.00 0.84 S ATOM 0 H CYS A 7 -1.393 -1.373 1.179 1.00 0.79 H new ATOM 0 HA CYS A 7 -2.698 0.164 -0.912 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.282 0.363 -0.314 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.039 -1.308 -0.782 1.00 0.53 H new ATOM 86 N LEU A 8 -1.685 -2.758 -1.926 1.00 0.39 N ATOM 87 CA LEU A 8 -2.055 -3.972 -2.627 1.00 0.33 C ATOM 88 C LEU A 8 -2.286 -5.090 -1.617 1.00 0.26 C ATOM 89 O LEU A 8 -2.309 -4.843 -0.408 1.00 0.31 O ATOM 90 CB LEU A 8 -0.961 -4.372 -3.620 1.00 0.51 C ATOM 91 CG LEU A 8 -0.576 -3.294 -4.636 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.532 -3.801 -5.549 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.789 -2.871 -5.447 1.00 1.36 C ATOM 0 H LEU A 8 -0.684 -2.654 -1.760 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.974 -3.795 -3.186 1.00 0.33 H new ATOM 0 HB2 LEU A 8 -0.070 -4.655 -3.060 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.291 -5.258 -4.162 1.00 0.51 H new ATOM 0 HG LEU A 8 -0.206 -2.422 -4.096 1.00 0.80 H new ATOM 0 HD11 LEU A 8 0.796 -3.024 -6.267 1.00 1.33 H new ATOM 0 HD12 LEU A 8 1.407 -4.056 -4.952 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.187 -4.686 -6.083 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.497 -2.104 -6.165 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -2.189 -3.733 -5.980 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -2.552 -2.472 -4.779 1.00 1.36 H new ATOM 105 N THR A 9 -2.435 -6.311 -2.105 1.00 0.32 N ATOM 106 CA THR A 9 -2.651 -7.458 -1.235 1.00 0.43 C ATOM 107 C THR A 9 -1.445 -7.688 -0.308 1.00 0.57 C ATOM 108 O THR A 9 -0.384 -8.145 -0.736 1.00 1.35 O ATOM 109 CB THR A 9 -2.957 -8.737 -2.061 1.00 0.52 C ATOM 110 OG1 THR A 9 -3.127 -9.868 -1.192 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.858 -9.019 -3.079 1.00 0.65 C ATOM 0 H THR A 9 -2.410 -6.534 -3.100 1.00 0.32 H new ATOM 0 HA THR A 9 -3.519 -7.239 -0.613 1.00 0.43 H new ATOM 0 HB THR A 9 -3.885 -8.564 -2.606 1.00 0.52 H new ATOM 0 HG1 THR A 9 -3.321 -10.666 -1.727 1.00 0.68 H new ATOM 0 HG21 THR A 9 -2.104 -9.921 -3.640 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.773 -8.177 -3.766 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.910 -9.161 -2.561 1.00 0.65 H new ATOM 119 N GLY A 10 -1.609 -7.327 0.960 1.00 0.36 N ATOM 120 CA GLY A 10 -0.552 -7.523 1.931 1.00 0.30 C ATOM 121 C GLY A 10 0.481 -6.416 1.887 1.00 0.20 C ATOM 122 O GLY A 10 1.622 -6.603 2.308 1.00 0.29 O ATOM 0 H GLY A 10 -2.458 -6.901 1.332 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.984 -7.574 2.930 1.00 0.30 H new ATOM 0 HA3 GLY A 10 -0.064 -8.480 1.746 1.00 0.30 H new ATOM 126 N PHE A 11 0.082 -5.259 1.373 1.00 0.18 N ATOM 127 CA PHE A 11 0.982 -4.119 1.259 1.00 0.15 C ATOM 128 C PHE A 11 0.599 -3.018 2.234 1.00 0.21 C ATOM 129 O PHE A 11 -0.541 -2.558 2.251 1.00 0.35 O ATOM 130 CB PHE A 11 0.971 -3.551 -0.160 1.00 0.20 C ATOM 131 CG PHE A 11 1.765 -4.347 -1.152 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.467 -5.680 -1.365 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.803 -3.773 -1.866 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.190 -6.429 -2.277 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.528 -4.510 -2.777 1.00 0.42 C ATOM 136 CZ PHE A 11 3.254 -5.805 -2.989 1.00 0.42 C ATOM 0 H PHE A 11 -0.862 -5.086 1.028 1.00 0.18 H new ATOM 0 HA PHE A 11 1.984 -4.477 1.497 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.061 -3.489 -0.505 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.361 -2.533 -0.134 1.00 0.20 H new ATOM 0 HD1 PHE A 11 0.661 -6.142 -0.814 1.00 0.29 H new ATOM 0 HD2 PHE A 11 3.048 -2.733 -1.707 1.00 0.33 H new ATOM 0 HE1 PHE A 11 1.951 -7.469 -2.446 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.328 -4.038 -3.328 1.00 0.42 H new ATOM 0 HZ PHE A 11 3.838 -6.373 -3.698 1.00 0.42 H new ATOM 146 N MET A 12 1.563 -2.584 3.027 1.00 0.22 N ATOM 147 CA MET A 12 1.360 -1.473 3.937 1.00 0.32 C ATOM 148 C MET A 12 1.459 -0.163 3.169 1.00 0.28 C ATOM 149 O MET A 12 2.553 0.269 2.807 1.00 0.28 O ATOM 150 CB MET A 12 2.406 -1.501 5.055 1.00 0.46 C ATOM 151 CG MET A 12 2.336 -0.316 6.004 1.00 1.00 C ATOM 152 SD MET A 12 3.631 -0.360 7.255 1.00 1.85 S ATOM 153 CE MET A 12 3.304 1.176 8.115 1.00 2.55 C ATOM 0 H MET A 12 2.499 -2.988 3.058 1.00 0.22 H new ATOM 0 HA MET A 12 0.370 -1.558 4.385 1.00 0.32 H new ATOM 0 HB2 MET A 12 2.283 -2.419 5.629 1.00 0.46 H new ATOM 0 HB3 MET A 12 3.399 -1.535 4.607 1.00 0.46 H new ATOM 0 HG2 MET A 12 2.418 0.609 5.433 1.00 1.00 H new ATOM 0 HG3 MET A 12 1.362 -0.303 6.493 1.00 1.00 H new ATOM 0 HE1 MET A 12 4.248 1.653 8.380 1.00 2.55 H new ATOM 0 HE2 MET A 12 2.731 1.840 7.468 1.00 2.55 H new ATOM 0 HE3 MET A 12 2.734 0.971 9.021 1.00 2.55 H new ATOM 163 N ARG A 13 0.314 0.427 2.859 1.00 0.30 N ATOM 164 CA ARG A 13 0.297 1.729 2.216 1.00 0.30 C ATOM 165 C ARG A 13 0.390 2.814 3.266 1.00 0.29 C ATOM 166 O ARG A 13 -0.533 3.013 4.053 1.00 0.46 O ATOM 167 CB ARG A 13 -0.969 1.933 1.391 1.00 0.43 C ATOM 168 CG ARG A 13 -0.762 2.834 0.181 1.00 0.53 C ATOM 169 CD ARG A 13 -1.840 3.894 0.059 1.00 0.67 C ATOM 170 NE ARG A 13 -1.628 4.992 1.000 1.00 0.88 N ATOM 171 CZ ARG A 13 -2.400 6.076 1.063 1.00 1.26 C ATOM 172 NH1 ARG A 13 -3.482 6.171 0.305 1.00 1.56 N ATOM 173 NH2 ARG A 13 -2.097 7.056 1.903 1.00 1.65 N ATOM 0 H ARG A 13 -0.607 0.028 3.041 1.00 0.30 H new ATOM 0 HA ARG A 13 1.153 1.780 1.543 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.335 0.963 1.054 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -1.743 2.363 2.027 1.00 0.43 H new ATOM 0 HG2 ARG A 13 0.212 3.317 0.253 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -0.750 2.226 -0.724 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -1.853 4.284 -0.959 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.816 3.443 0.240 1.00 0.67 H new ATOM 0 HE ARG A 13 -0.842 4.924 1.647 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -3.728 5.412 -0.331 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -4.070 7.003 0.357 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -1.274 6.980 2.500 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -2.687 7.886 1.952 1.00 1.65 H new ATOM 187 N THR A 14 1.504 3.506 3.277 1.00 0.20 N ATOM 188 CA THR A 14 1.704 4.582 4.218 1.00 0.24 C ATOM 189 C THR A 14 0.973 5.841 3.743 1.00 0.19 C ATOM 190 O THR A 14 0.635 5.952 2.561 1.00 0.20 O ATOM 191 CB THR A 14 3.208 4.882 4.390 1.00 0.34 C ATOM 192 OG1 THR A 14 3.794 5.197 3.122 1.00 0.72 O ATOM 193 CG2 THR A 14 3.929 3.689 4.998 1.00 0.72 C ATOM 0 H THR A 14 2.287 3.343 2.644 1.00 0.20 H new ATOM 0 HA THR A 14 1.298 4.275 5.182 1.00 0.24 H new ATOM 0 HB THR A 14 3.311 5.735 5.061 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.769 5.231 3.212 1.00 0.72 H new ATOM 0 HG21 THR A 14 4.988 3.922 5.110 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.501 3.465 5.975 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.816 2.824 4.345 1.00 0.72 H new ATOM 201 N PRO A 15 0.695 6.799 4.649 1.00 0.27 N ATOM 202 CA PRO A 15 0.108 8.099 4.282 1.00 0.29 C ATOM 203 C PRO A 15 1.040 8.895 3.372 1.00 0.29 C ATOM 204 O PRO A 15 0.663 9.912 2.790 1.00 0.46 O ATOM 205 CB PRO A 15 -0.071 8.810 5.630 1.00 0.45 C ATOM 206 CG PRO A 15 0.857 8.113 6.566 1.00 0.75 C ATOM 207 CD PRO A 15 0.924 6.687 6.098 1.00 0.42 C ATOM 0 HA PRO A 15 -0.824 7.992 3.727 1.00 0.29 H new ATOM 0 HB2 PRO A 15 0.172 9.870 5.551 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -1.102 8.744 5.976 1.00 0.45 H new ATOM 0 HG2 PRO A 15 1.844 8.575 6.552 1.00 0.75 H new ATOM 0 HG3 PRO A 15 0.492 8.170 7.592 1.00 0.75 H new ATOM 0 HD2 PRO A 15 1.891 6.235 6.319 1.00 0.42 H new ATOM 0 HD3 PRO A 15 0.166 6.069 6.579 1.00 0.42 H new ATOM 215 N ASP A 16 2.262 8.396 3.254 1.00 0.29 N ATOM 216 CA ASP A 16 3.273 8.976 2.384 1.00 0.42 C ATOM 217 C ASP A 16 3.031 8.560 0.931 1.00 0.37 C ATOM 218 O ASP A 16 3.388 9.278 -0.003 1.00 0.60 O ATOM 219 CB ASP A 16 4.652 8.523 2.867 1.00 0.64 C ATOM 220 CG ASP A 16 5.766 8.798 1.879 1.00 1.29 C ATOM 221 OD1 ASP A 16 6.200 9.960 1.764 1.00 1.86 O ATOM 222 OD2 ASP A 16 6.231 7.834 1.237 1.00 1.99 O ATOM 0 H ASP A 16 2.581 7.572 3.763 1.00 0.29 H new ATOM 0 HA ASP A 16 3.219 10.064 2.424 1.00 0.42 H new ATOM 0 HB2 ASP A 16 4.880 9.025 3.807 1.00 0.64 H new ATOM 0 HB3 ASP A 16 4.620 7.454 3.076 1.00 0.64 H new ATOM 227 N GLY A 17 2.397 7.403 0.754 1.00 0.27 N ATOM 228 CA GLY A 17 2.052 6.936 -0.578 1.00 0.34 C ATOM 229 C GLY A 17 2.792 5.674 -0.963 1.00 0.35 C ATOM 230 O GLY A 17 2.470 5.035 -1.966 1.00 0.66 O ATOM 0 H GLY A 17 2.116 6.780 1.511 1.00 0.27 H new ATOM 0 HA2 GLY A 17 0.979 6.753 -0.628 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.276 7.719 -1.303 1.00 0.34 H new ATOM 234 N ARG A 18 3.769 5.307 -0.151 1.00 0.26 N ATOM 235 CA ARG A 18 4.620 4.164 -0.441 1.00 0.27 C ATOM 236 C ARG A 18 3.924 2.851 -0.070 1.00 0.25 C ATOM 237 O ARG A 18 3.286 2.750 0.978 1.00 0.46 O ATOM 238 CB ARG A 18 5.951 4.309 0.307 1.00 0.41 C ATOM 239 CG ARG A 18 6.893 3.132 0.138 1.00 1.37 C ATOM 240 CD ARG A 18 8.273 3.445 0.701 1.00 1.54 C ATOM 241 NE ARG A 18 8.218 3.965 2.075 1.00 1.94 N ATOM 242 CZ ARG A 18 9.160 3.747 2.997 1.00 2.66 C ATOM 243 NH1 ARG A 18 10.180 2.941 2.736 1.00 2.99 N ATOM 244 NH2 ARG A 18 9.066 4.311 4.195 1.00 3.54 N ATOM 0 H ARG A 18 3.994 5.787 0.720 1.00 0.26 H new ATOM 0 HA ARG A 18 4.818 4.137 -1.513 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.452 5.213 -0.039 1.00 0.41 H new ATOM 0 HB3 ARG A 18 5.745 4.445 1.369 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.481 2.258 0.643 1.00 1.37 H new ATOM 0 HG3 ARG A 18 6.977 2.879 -0.919 1.00 1.37 H new ATOM 0 HD2 ARG A 18 8.882 2.541 0.682 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.766 4.175 0.059 1.00 1.54 H new ATOM 0 HE ARG A 18 7.410 4.528 2.341 1.00 1.94 H new ATOM 0 HH11 ARG A 18 10.249 2.483 1.827 1.00 2.99 H new ATOM 0 HH12 ARG A 18 10.896 2.779 3.444 1.00 2.99 H new ATOM 0 HH21 ARG A 18 8.273 4.913 4.414 1.00 3.54 H new ATOM 0 HH22 ARG A 18 9.787 4.142 4.896 1.00 3.54 H new ATOM 258 N CYS A 19 4.044 1.859 -0.949 1.00 0.27 N ATOM 259 CA CYS A 19 3.443 0.548 -0.726 1.00 0.38 C ATOM 260 C CYS A 19 4.525 -0.471 -0.382 1.00 0.30 C ATOM 261 O CYS A 19 5.352 -0.824 -1.226 1.00 0.38 O ATOM 262 CB CYS A 19 2.674 0.095 -1.971 1.00 0.57 C ATOM 263 SG CYS A 19 1.381 1.262 -2.521 1.00 0.70 S ATOM 0 H CYS A 19 4.556 1.940 -1.828 1.00 0.27 H new ATOM 0 HA CYS A 19 2.745 0.622 0.108 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.382 -0.056 -2.786 1.00 0.57 H new ATOM 0 HB3 CYS A 19 2.212 -0.871 -1.767 1.00 0.57 H new ATOM 268 N LYS A 20 4.527 -0.929 0.860 1.00 0.29 N ATOM 269 CA LYS A 20 5.546 -1.860 1.325 1.00 0.35 C ATOM 270 C LYS A 20 4.897 -3.077 1.991 1.00 0.25 C ATOM 271 O LYS A 20 4.222 -2.939 3.006 1.00 0.32 O ATOM 272 CB LYS A 20 6.502 -1.129 2.289 1.00 0.57 C ATOM 273 CG LYS A 20 7.856 -1.805 2.471 1.00 1.23 C ATOM 274 CD LYS A 20 7.774 -3.019 3.375 1.00 1.33 C ATOM 275 CE LYS A 20 7.351 -2.638 4.784 1.00 1.62 C ATOM 276 NZ LYS A 20 7.216 -3.832 5.654 1.00 1.70 N ATOM 0 H LYS A 20 3.836 -0.672 1.564 1.00 0.29 H new ATOM 0 HA LYS A 20 6.123 -2.225 0.476 1.00 0.35 H new ATOM 0 HB2 LYS A 20 6.663 -0.115 1.922 1.00 0.57 H new ATOM 0 HB3 LYS A 20 6.020 -1.043 3.263 1.00 0.57 H new ATOM 0 HG2 LYS A 20 8.244 -2.105 1.498 1.00 1.23 H new ATOM 0 HG3 LYS A 20 8.564 -1.090 2.890 1.00 1.23 H new ATOM 0 HD2 LYS A 20 7.063 -3.734 2.962 1.00 1.33 H new ATOM 0 HD3 LYS A 20 8.744 -3.516 3.407 1.00 1.33 H new ATOM 0 HE2 LYS A 20 8.085 -1.955 5.213 1.00 1.62 H new ATOM 0 HE3 LYS A 20 6.402 -2.104 4.748 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 6.813 -3.550 6.570 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 6.588 -4.524 5.198 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 8.152 -4.260 5.804 1.00 1.70 H new ATOM 290 N PRO A 21 5.089 -4.282 1.410 1.00 0.24 N ATOM 291 CA PRO A 21 4.502 -5.535 1.921 1.00 0.30 C ATOM 292 C PRO A 21 4.707 -5.738 3.420 1.00 0.39 C ATOM 293 O PRO A 21 5.772 -5.448 3.963 1.00 0.50 O ATOM 294 CB PRO A 21 5.250 -6.616 1.140 1.00 0.46 C ATOM 295 CG PRO A 21 5.620 -5.961 -0.140 1.00 0.47 C ATOM 296 CD PRO A 21 5.900 -4.519 0.200 1.00 0.35 C ATOM 0 HA PRO A 21 3.420 -5.545 1.789 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.133 -6.957 1.681 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.622 -7.490 0.971 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.496 -6.435 -0.583 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.812 -6.041 -0.868 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.960 -4.351 0.389 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.611 -3.852 -0.613 1.00 0.35 H new ATOM 304 N THR A 22 3.675 -6.235 4.080 1.00 0.47 N ATOM 305 CA THR A 22 3.725 -6.498 5.514 1.00 0.67 C ATOM 306 C THR A 22 2.865 -7.717 5.866 1.00 1.03 C ATOM 307 O THR A 22 2.619 -7.996 7.042 1.00 1.75 O ATOM 308 CB THR A 22 3.251 -5.268 6.326 1.00 0.97 C ATOM 309 OG1 THR A 22 3.292 -5.541 7.736 1.00 1.67 O ATOM 310 CG2 THR A 22 1.843 -4.867 5.922 1.00 0.83 C ATOM 0 H THR A 22 2.783 -6.467 3.644 1.00 0.47 H new ATOM 0 HA THR A 22 4.762 -6.705 5.777 1.00 0.67 H new ATOM 0 HB THR A 22 3.929 -4.443 6.107 1.00 0.97 H new ATOM 0 HG1 THR A 22 3.097 -6.489 7.891 1.00 1.67 H new ATOM 0 HG21 THR A 22 1.530 -4.001 6.505 1.00 0.83 H new ATOM 0 HG22 THR A 22 1.826 -4.616 4.861 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.161 -5.696 6.109 1.00 0.83 H new ATOM 318 N PHE A 23 2.439 -8.444 4.830 1.00 1.36 N ATOM 319 CA PHE A 23 1.592 -9.626 4.986 1.00 1.80 C ATOM 320 C PHE A 23 0.229 -9.234 5.552 1.00 2.57 C ATOM 321 O PHE A 23 -0.034 -9.520 6.739 1.00 3.05 O ATOM 322 CB PHE A 23 2.258 -10.680 5.888 1.00 2.15 C ATOM 323 CG PHE A 23 3.653 -11.051 5.474 1.00 2.77 C ATOM 324 CD1 PHE A 23 3.910 -11.452 4.177 1.00 3.48 C ATOM 325 CD2 PHE A 23 4.702 -11.005 6.379 1.00 3.25 C ATOM 326 CE1 PHE A 23 5.188 -11.798 3.783 1.00 4.57 C ATOM 327 CE2 PHE A 23 5.981 -11.351 5.993 1.00 4.37 C ATOM 328 CZ PHE A 23 6.241 -11.728 4.727 1.00 5.00 C ATOM 329 OXT PHE A 23 -0.563 -8.622 4.812 1.00 3.31 O ATOM 0 H PHE A 23 2.672 -8.229 3.861 1.00 1.36 H new ATOM 0 HA PHE A 23 1.453 -10.067 3.999 1.00 1.80 H new ATOM 0 HB2 PHE A 23 2.282 -10.304 6.911 1.00 2.15 H new ATOM 0 HB3 PHE A 23 1.641 -11.579 5.894 1.00 2.15 H new ATOM 0 HD1 PHE A 23 3.102 -11.495 3.462 1.00 3.48 H new ATOM 0 HD2 PHE A 23 4.516 -10.695 7.397 1.00 3.25 H new ATOM 0 HE1 PHE A 23 5.381 -12.117 2.770 1.00 4.57 H new ATOM 0 HE2 PHE A 23 6.783 -11.319 6.715 1.00 4.37 H new ATOM 0 HZ PHE A 23 7.250 -11.976 4.432 1.00 5.00 H new TER 339 PHE A 23