USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.38 K(o=0.38,f=-7.3!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 162:sc= -0.0652 (180deg=-0.487) USER MOD Single : A 14 THR OG1 : rot -81:sc= 1.14 USER MOD Single : A 20 LYS NZ :NH3+ -109:sc= -0.979 (180deg=-3.3!) USER MOD Single : A 22 THR OG1 : rot -61:sc= 0.491 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -16.573 -5.702 7.317 1.00 7.99 N ATOM 2 CA GLU A 1 -16.992 -4.565 6.464 1.00 7.84 C ATOM 3 C GLU A 1 -15.796 -4.000 5.711 1.00 7.02 C ATOM 4 O GLU A 1 -15.727 -4.066 4.480 1.00 7.04 O ATOM 5 CB GLU A 1 -17.646 -3.471 7.317 1.00 8.47 C ATOM 6 CG GLU A 1 -17.930 -2.182 6.561 1.00 8.83 C ATOM 7 CD GLU A 1 -18.998 -2.328 5.496 1.00 9.37 C ATOM 8 OE1 GLU A 1 -19.216 -3.450 5.001 1.00 9.68 O ATOM 9 OE2 GLU A 1 -19.631 -1.313 5.152 1.00 9.69 O ATOM 0 H1 GLU A 1 -17.399 -6.078 7.825 1.00 7.99 H new ATOM 0 H2 GLU A 1 -16.163 -6.450 6.722 1.00 7.99 H new ATOM 0 H3 GLU A 1 -15.863 -5.377 8.004 1.00 7.99 H new ATOM 0 HA GLU A 1 -17.722 -4.926 5.740 1.00 7.84 H new ATOM 0 HB2 GLU A 1 -18.581 -3.854 7.725 1.00 8.47 H new ATOM 0 HB3 GLU A 1 -16.996 -3.248 8.163 1.00 8.47 H new ATOM 0 HG2 GLU A 1 -18.239 -1.414 7.271 1.00 8.83 H new ATOM 0 HG3 GLU A 1 -17.009 -1.833 6.095 1.00 8.83 H new ATOM 18 N ASN A 2 -14.856 -3.445 6.458 1.00 6.60 N ATOM 19 CA ASN A 2 -13.662 -2.859 5.871 1.00 6.12 C ATOM 20 C ASN A 2 -12.661 -3.955 5.536 1.00 5.40 C ATOM 21 O ASN A 2 -12.247 -4.725 6.409 1.00 5.43 O ATOM 22 CB ASN A 2 -13.044 -1.857 6.849 1.00 6.69 C ATOM 23 CG ASN A 2 -12.044 -0.913 6.202 1.00 7.19 C ATOM 24 OD1 ASN A 2 -11.391 -1.246 5.215 1.00 7.33 O ATOM 25 ND2 ASN A 2 -11.918 0.283 6.765 1.00 7.77 N ATOM 0 H ASN A 2 -14.897 -3.388 7.476 1.00 6.60 H new ATOM 0 HA ASN A 2 -13.930 -2.336 4.953 1.00 6.12 H new ATOM 0 HB2 ASN A 2 -13.841 -1.271 7.307 1.00 6.69 H new ATOM 0 HB3 ASN A 2 -12.548 -2.404 7.651 1.00 6.69 H new ATOM 0 HD21 ASN A 2 -11.262 0.962 6.379 1.00 7.77 H new ATOM 0 HD22 ASN A 2 -12.477 0.523 7.583 1.00 7.77 H new ATOM 32 N PHE A 3 -12.294 -4.037 4.271 1.00 5.12 N ATOM 33 CA PHE A 3 -11.372 -5.059 3.814 1.00 4.84 C ATOM 34 C PHE A 3 -10.183 -4.400 3.123 1.00 4.30 C ATOM 35 O PHE A 3 -9.365 -5.063 2.485 1.00 4.34 O ATOM 36 CB PHE A 3 -12.098 -6.038 2.876 1.00 5.46 C ATOM 37 CG PHE A 3 -11.425 -7.381 2.751 1.00 6.08 C ATOM 38 CD1 PHE A 3 -11.514 -8.314 3.774 1.00 6.50 C ATOM 39 CD2 PHE A 3 -10.705 -7.711 1.612 1.00 6.60 C ATOM 40 CE1 PHE A 3 -10.899 -9.543 3.666 1.00 7.33 C ATOM 41 CE2 PHE A 3 -10.088 -8.945 1.499 1.00 7.48 C ATOM 42 CZ PHE A 3 -10.185 -9.862 2.527 1.00 7.81 C ATOM 0 H PHE A 3 -12.622 -3.406 3.540 1.00 5.12 H new ATOM 0 HA PHE A 3 -10.999 -5.628 4.665 1.00 4.84 H new ATOM 0 HB2 PHE A 3 -13.115 -6.185 3.238 1.00 5.46 H new ATOM 0 HB3 PHE A 3 -12.174 -5.588 1.886 1.00 5.46 H new ATOM 0 HD1 PHE A 3 -12.072 -8.074 4.667 1.00 6.50 H new ATOM 0 HD2 PHE A 3 -10.625 -6.998 0.805 1.00 6.60 H new ATOM 0 HE1 PHE A 3 -10.975 -10.257 4.473 1.00 7.33 H new ATOM 0 HE2 PHE A 3 -9.531 -9.191 0.607 1.00 7.48 H new ATOM 0 HZ PHE A 3 -9.704 -10.825 2.441 1.00 7.81 H new ATOM 52 N ALA A 4 -10.083 -3.085 3.270 1.00 4.02 N ATOM 53 CA ALA A 4 -8.974 -2.345 2.699 1.00 3.62 C ATOM 54 C ALA A 4 -7.747 -2.460 3.592 1.00 3.11 C ATOM 55 O ALA A 4 -7.448 -1.561 4.382 1.00 3.43 O ATOM 56 CB ALA A 4 -9.354 -0.889 2.487 1.00 3.79 C ATOM 0 H ALA A 4 -10.757 -2.513 3.779 1.00 4.02 H new ATOM 0 HA ALA A 4 -8.733 -2.775 1.727 1.00 3.62 H new ATOM 0 HB1 ALA A 4 -8.509 -0.351 2.058 1.00 3.79 H new ATOM 0 HB2 ALA A 4 -10.204 -0.830 1.807 1.00 3.79 H new ATOM 0 HB3 ALA A 4 -9.622 -0.440 3.443 1.00 3.79 H new ATOM 62 N GLY A 5 -7.065 -3.589 3.487 1.00 2.87 N ATOM 63 CA GLY A 5 -5.899 -3.840 4.307 1.00 2.68 C ATOM 64 C GLY A 5 -4.636 -3.257 3.716 1.00 2.13 C ATOM 65 O GLY A 5 -3.756 -3.992 3.268 1.00 2.52 O ATOM 0 H GLY A 5 -7.301 -4.343 2.842 1.00 2.87 H new ATOM 0 HA2 GLY A 5 -6.060 -3.418 5.299 1.00 2.68 H new ATOM 0 HA3 GLY A 5 -5.773 -4.915 4.434 1.00 2.68 H new ATOM 69 N GLY A 6 -4.555 -1.934 3.706 1.00 1.72 N ATOM 70 CA GLY A 6 -3.359 -1.263 3.240 1.00 1.49 C ATOM 71 C GLY A 6 -3.442 -0.833 1.788 1.00 1.14 C ATOM 72 O GLY A 6 -4.446 -0.280 1.347 1.00 1.29 O ATOM 0 H GLY A 6 -5.301 -1.310 4.014 1.00 1.72 H new ATOM 0 HA2 GLY A 6 -3.176 -0.387 3.862 1.00 1.49 H new ATOM 0 HA3 GLY A 6 -2.504 -1.928 3.367 1.00 1.49 H new ATOM 76 N CYS A 7 -2.369 -1.081 1.051 1.00 0.79 N ATOM 77 CA CYS A 7 -2.283 -0.697 -0.351 1.00 0.57 C ATOM 78 C CYS A 7 -2.697 -1.857 -1.258 1.00 0.39 C ATOM 79 O CYS A 7 -3.880 -2.058 -1.530 1.00 0.42 O ATOM 80 CB CYS A 7 -0.849 -0.254 -0.666 1.00 0.53 C ATOM 81 SG CYS A 7 -0.586 0.377 -2.354 1.00 0.84 S ATOM 0 H CYS A 7 -1.537 -1.552 1.406 1.00 0.79 H new ATOM 0 HA CYS A 7 -2.967 0.131 -0.537 1.00 0.57 H new ATOM 0 HB2 CYS A 7 -0.561 0.522 0.044 1.00 0.53 H new ATOM 0 HB3 CYS A 7 -0.180 -1.099 -0.503 1.00 0.53 H new ATOM 86 N LEU A 8 -1.717 -2.624 -1.714 1.00 0.39 N ATOM 87 CA LEU A 8 -1.976 -3.785 -2.550 1.00 0.33 C ATOM 88 C LEU A 8 -2.146 -5.028 -1.683 1.00 0.26 C ATOM 89 O LEU A 8 -2.163 -4.932 -0.455 1.00 0.31 O ATOM 90 CB LEU A 8 -0.826 -3.991 -3.543 1.00 0.51 C ATOM 91 CG LEU A 8 -0.514 -2.789 -4.441 1.00 0.80 C ATOM 92 CD1 LEU A 8 0.677 -3.090 -5.341 1.00 1.33 C ATOM 93 CD2 LEU A 8 -1.731 -2.404 -5.270 1.00 1.36 C ATOM 0 H LEU A 8 -0.730 -2.461 -1.517 1.00 0.39 H new ATOM 0 HA LEU A 8 -2.896 -3.615 -3.109 1.00 0.33 H new ATOM 0 HB2 LEU A 8 0.073 -4.249 -2.984 1.00 0.51 H new ATOM 0 HB3 LEU A 8 -1.064 -4.845 -4.177 1.00 0.51 H new ATOM 0 HG LEU A 8 -0.257 -1.943 -3.803 1.00 0.80 H new ATOM 0 HD11 LEU A 8 0.884 -2.225 -5.972 1.00 1.33 H new ATOM 0 HD12 LEU A 8 1.551 -3.309 -4.727 1.00 1.33 H new ATOM 0 HD13 LEU A 8 0.450 -3.951 -5.969 1.00 1.33 H new ATOM 0 HD21 LEU A 8 -1.486 -1.549 -5.900 1.00 1.36 H new ATOM 0 HD22 LEU A 8 -2.024 -3.245 -5.898 1.00 1.36 H new ATOM 0 HD23 LEU A 8 -2.555 -2.142 -4.606 1.00 1.36 H new ATOM 105 N THR A 9 -2.256 -6.184 -2.319 1.00 0.32 N ATOM 106 CA THR A 9 -2.391 -7.444 -1.603 1.00 0.43 C ATOM 107 C THR A 9 -1.170 -7.699 -0.705 1.00 0.57 C ATOM 108 O THR A 9 -0.064 -7.958 -1.179 1.00 1.35 O ATOM 109 CB THR A 9 -2.605 -8.622 -2.586 1.00 0.52 C ATOM 110 OG1 THR A 9 -2.754 -9.858 -1.870 1.00 0.68 O ATOM 111 CG2 THR A 9 -1.460 -8.737 -3.596 1.00 0.65 C ATOM 0 H THR A 9 -2.254 -6.276 -3.335 1.00 0.32 H new ATOM 0 HA THR A 9 -3.272 -7.373 -0.965 1.00 0.43 H new ATOM 0 HB THR A 9 -3.521 -8.417 -3.140 1.00 0.52 H new ATOM 0 HG1 THR A 9 -2.890 -10.591 -2.507 1.00 0.68 H new ATOM 0 HG21 THR A 9 -1.649 -9.575 -4.267 1.00 0.65 H new ATOM 0 HG22 THR A 9 -1.393 -7.817 -4.176 1.00 0.65 H new ATOM 0 HG23 THR A 9 -0.522 -8.901 -3.066 1.00 0.65 H new ATOM 119 N GLY A 10 -1.374 -7.566 0.597 1.00 0.36 N ATOM 120 CA GLY A 10 -0.308 -7.796 1.543 1.00 0.30 C ATOM 121 C GLY A 10 0.493 -6.541 1.804 1.00 0.20 C ATOM 122 O GLY A 10 1.426 -6.543 2.604 1.00 0.29 O ATOM 0 H GLY A 10 -2.266 -7.301 1.015 1.00 0.36 H new ATOM 0 HA2 GLY A 10 -0.727 -8.161 2.481 1.00 0.30 H new ATOM 0 HA3 GLY A 10 0.352 -8.576 1.164 1.00 0.30 H new ATOM 126 N PHE A 11 0.123 -5.464 1.136 1.00 0.18 N ATOM 127 CA PHE A 11 0.846 -4.211 1.256 1.00 0.15 C ATOM 128 C PHE A 11 0.165 -3.285 2.244 1.00 0.21 C ATOM 129 O PHE A 11 -1.048 -3.131 2.217 1.00 0.35 O ATOM 130 CB PHE A 11 0.915 -3.495 -0.092 1.00 0.20 C ATOM 131 CG PHE A 11 1.847 -4.108 -1.093 1.00 0.24 C ATOM 132 CD1 PHE A 11 1.757 -5.447 -1.427 1.00 0.29 C ATOM 133 CD2 PHE A 11 2.802 -3.327 -1.713 1.00 0.33 C ATOM 134 CE1 PHE A 11 2.607 -6.000 -2.366 1.00 0.38 C ATOM 135 CE2 PHE A 11 3.659 -3.870 -2.651 1.00 0.42 C ATOM 136 CZ PHE A 11 3.563 -5.210 -2.980 1.00 0.42 C ATOM 0 H PHE A 11 -0.676 -5.432 0.503 1.00 0.18 H new ATOM 0 HA PHE A 11 1.850 -4.452 1.605 1.00 0.15 H new ATOM 0 HB2 PHE A 11 -0.086 -3.466 -0.522 1.00 0.20 H new ATOM 0 HB3 PHE A 11 1.219 -2.462 0.078 1.00 0.20 H new ATOM 0 HD1 PHE A 11 1.014 -6.068 -0.949 1.00 0.29 H new ATOM 0 HD2 PHE A 11 2.880 -2.280 -1.462 1.00 0.33 H new ATOM 0 HE1 PHE A 11 2.525 -7.047 -2.620 1.00 0.38 H new ATOM 0 HE2 PHE A 11 4.403 -3.249 -3.127 1.00 0.42 H new ATOM 0 HZ PHE A 11 4.231 -5.638 -3.713 1.00 0.42 H new ATOM 146 N MET A 12 0.943 -2.650 3.095 1.00 0.22 N ATOM 147 CA MET A 12 0.415 -1.611 3.952 1.00 0.32 C ATOM 148 C MET A 12 0.808 -0.252 3.382 1.00 0.28 C ATOM 149 O MET A 12 1.995 0.070 3.272 1.00 0.28 O ATOM 150 CB MET A 12 0.915 -1.766 5.391 1.00 0.46 C ATOM 151 CG MET A 12 0.224 -0.828 6.371 1.00 1.00 C ATOM 152 SD MET A 12 0.734 -1.103 8.077 1.00 1.85 S ATOM 153 CE MET A 12 2.472 -0.687 7.975 1.00 2.55 C ATOM 0 H MET A 12 1.939 -2.834 3.211 1.00 0.22 H new ATOM 0 HA MET A 12 -0.671 -1.693 3.982 1.00 0.32 H new ATOM 0 HB2 MET A 12 0.760 -2.796 5.713 1.00 0.46 H new ATOM 0 HB3 MET A 12 1.989 -1.581 5.417 1.00 0.46 H new ATOM 0 HG2 MET A 12 0.440 0.204 6.094 1.00 1.00 H new ATOM 0 HG3 MET A 12 -0.855 -0.959 6.293 1.00 1.00 H new ATOM 0 HE1 MET A 12 2.859 -0.495 8.976 1.00 2.55 H new ATOM 0 HE2 MET A 12 3.019 -1.517 7.527 1.00 2.55 H new ATOM 0 HE3 MET A 12 2.597 0.204 7.360 1.00 2.55 H new ATOM 163 N ARG A 13 -0.189 0.516 2.974 1.00 0.30 N ATOM 164 CA ARG A 13 0.044 1.828 2.384 1.00 0.30 C ATOM 165 C ARG A 13 0.342 2.860 3.455 1.00 0.29 C ATOM 166 O ARG A 13 -0.462 3.085 4.355 1.00 0.46 O ATOM 167 CB ARG A 13 -1.175 2.282 1.586 1.00 0.43 C ATOM 168 CG ARG A 13 -0.963 3.592 0.845 1.00 0.53 C ATOM 169 CD ARG A 13 -2.276 4.162 0.330 1.00 0.67 C ATOM 170 NE ARG A 13 -3.152 4.591 1.422 1.00 0.88 N ATOM 171 CZ ARG A 13 -4.333 4.033 1.698 1.00 1.26 C ATOM 172 NH1 ARG A 13 -4.775 2.999 0.986 1.00 1.56 N ATOM 173 NH2 ARG A 13 -5.078 4.509 2.688 1.00 1.65 N ATOM 0 H ARG A 13 -1.172 0.254 3.040 1.00 0.30 H new ATOM 0 HA ARG A 13 0.904 1.740 1.720 1.00 0.30 H new ATOM 0 HB2 ARG A 13 -1.438 1.506 0.867 1.00 0.43 H new ATOM 0 HB3 ARG A 13 -2.022 2.390 2.263 1.00 0.43 H new ATOM 0 HG2 ARG A 13 -0.488 4.314 1.509 1.00 0.53 H new ATOM 0 HG3 ARG A 13 -0.282 3.432 0.009 1.00 0.53 H new ATOM 0 HD2 ARG A 13 -2.072 5.009 -0.325 1.00 0.67 H new ATOM 0 HD3 ARG A 13 -2.787 3.410 -0.271 1.00 0.67 H new ATOM 0 HE ARG A 13 -2.840 5.365 2.009 1.00 0.88 H new ATOM 0 HH11 ARG A 13 -4.210 2.627 0.223 1.00 1.56 H new ATOM 0 HH12 ARG A 13 -5.679 2.579 1.204 1.00 1.56 H new ATOM 0 HH21 ARG A 13 -4.748 5.302 3.239 1.00 1.65 H new ATOM 0 HH22 ARG A 13 -5.980 4.082 2.898 1.00 1.65 H new ATOM 187 N THR A 14 1.498 3.476 3.346 1.00 0.20 N ATOM 188 CA THR A 14 1.864 4.564 4.239 1.00 0.24 C ATOM 189 C THR A 14 1.272 5.882 3.736 1.00 0.19 C ATOM 190 O THR A 14 0.922 5.994 2.561 1.00 0.20 O ATOM 191 CB THR A 14 3.396 4.697 4.354 1.00 0.34 C ATOM 192 OG1 THR A 14 3.978 4.861 3.053 1.00 0.72 O ATOM 193 CG2 THR A 14 4.002 3.475 5.033 1.00 0.72 C ATOM 0 H THR A 14 2.205 3.245 2.648 1.00 0.20 H new ATOM 0 HA THR A 14 1.461 4.337 5.226 1.00 0.24 H new ATOM 0 HB THR A 14 3.612 5.575 4.962 1.00 0.34 H new ATOM 0 HG1 THR A 14 4.068 3.985 2.622 1.00 0.72 H new ATOM 0 HG21 THR A 14 5.083 3.595 5.101 1.00 0.72 H new ATOM 0 HG22 THR A 14 3.585 3.371 6.035 1.00 0.72 H new ATOM 0 HG23 THR A 14 3.772 2.583 4.450 1.00 0.72 H new ATOM 201 N PRO A 15 1.148 6.892 4.616 1.00 0.27 N ATOM 202 CA PRO A 15 0.622 8.219 4.248 1.00 0.29 C ATOM 203 C PRO A 15 1.450 8.915 3.164 1.00 0.29 C ATOM 204 O PRO A 15 1.026 9.927 2.601 1.00 0.46 O ATOM 205 CB PRO A 15 0.693 9.009 5.561 1.00 0.45 C ATOM 206 CG PRO A 15 0.723 7.978 6.634 1.00 0.75 C ATOM 207 CD PRO A 15 1.472 6.816 6.053 1.00 0.42 C ATOM 0 HA PRO A 15 -0.380 8.145 3.826 1.00 0.29 H new ATOM 0 HB2 PRO A 15 1.582 9.639 5.594 1.00 0.45 H new ATOM 0 HB3 PRO A 15 -0.168 9.668 5.672 1.00 0.45 H new ATOM 0 HG2 PRO A 15 1.218 8.357 7.528 1.00 0.75 H new ATOM 0 HG3 PRO A 15 -0.286 7.687 6.927 1.00 0.75 H new ATOM 0 HD2 PRO A 15 2.544 6.899 6.229 1.00 0.42 H new ATOM 0 HD3 PRO A 15 1.150 5.870 6.489 1.00 0.42 H new ATOM 215 N ASP A 16 2.630 8.376 2.885 1.00 0.29 N ATOM 216 CA ASP A 16 3.504 8.917 1.844 1.00 0.42 C ATOM 217 C ASP A 16 3.073 8.412 0.469 1.00 0.37 C ATOM 218 O ASP A 16 3.378 9.018 -0.556 1.00 0.60 O ATOM 219 CB ASP A 16 4.965 8.523 2.111 1.00 0.64 C ATOM 220 CG ASP A 16 5.922 8.997 1.028 1.00 1.29 C ATOM 221 OD1 ASP A 16 6.320 10.181 1.054 1.00 1.86 O ATOM 222 OD2 ASP A 16 6.283 8.185 0.153 1.00 1.99 O ATOM 0 H ASP A 16 3.008 7.560 3.366 1.00 0.29 H new ATOM 0 HA ASP A 16 3.423 10.004 1.861 1.00 0.42 H new ATOM 0 HB2 ASP A 16 5.277 8.938 3.069 1.00 0.64 H new ATOM 0 HB3 ASP A 16 5.032 7.438 2.197 1.00 0.64 H new ATOM 227 N GLY A 17 2.343 7.305 0.463 1.00 0.27 N ATOM 228 CA GLY A 17 1.967 6.667 -0.786 1.00 0.34 C ATOM 229 C GLY A 17 2.842 5.467 -1.076 1.00 0.35 C ATOM 230 O GLY A 17 2.619 4.732 -2.040 1.00 0.66 O ATOM 0 H GLY A 17 2.003 6.835 1.302 1.00 0.27 H new ATOM 0 HA2 GLY A 17 0.924 6.356 -0.738 1.00 0.34 H new ATOM 0 HA3 GLY A 17 2.048 7.385 -1.602 1.00 0.34 H new ATOM 234 N ARG A 18 3.835 5.266 -0.224 1.00 0.26 N ATOM 235 CA ARG A 18 4.756 4.151 -0.361 1.00 0.27 C ATOM 236 C ARG A 18 4.113 2.877 0.177 1.00 0.25 C ATOM 237 O ARG A 18 3.872 2.745 1.382 1.00 0.46 O ATOM 238 CB ARG A 18 6.062 4.460 0.378 1.00 0.41 C ATOM 239 CG ARG A 18 7.131 3.397 0.224 1.00 1.37 C ATOM 240 CD ARG A 18 8.476 3.892 0.737 1.00 1.54 C ATOM 241 NE ARG A 18 8.472 4.156 2.180 1.00 1.94 N ATOM 242 CZ ARG A 18 8.762 5.342 2.724 1.00 2.66 C ATOM 243 NH1 ARG A 18 9.045 6.383 1.950 1.00 2.99 N ATOM 244 NH2 ARG A 18 8.771 5.487 4.047 1.00 3.54 N ATOM 0 H ARG A 18 4.024 5.868 0.577 1.00 0.26 H new ATOM 0 HA ARG A 18 4.987 3.999 -1.415 1.00 0.27 H new ATOM 0 HB2 ARG A 18 6.455 5.410 0.015 1.00 0.41 H new ATOM 0 HB3 ARG A 18 5.844 4.589 1.438 1.00 0.41 H new ATOM 0 HG2 ARG A 18 6.838 2.501 0.770 1.00 1.37 H new ATOM 0 HG3 ARG A 18 7.220 3.116 -0.825 1.00 1.37 H new ATOM 0 HD2 ARG A 18 9.242 3.150 0.510 1.00 1.54 H new ATOM 0 HD3 ARG A 18 8.749 4.804 0.206 1.00 1.54 H new ATOM 0 HE ARG A 18 8.233 3.387 2.807 1.00 1.94 H new ATOM 0 HH11 ARG A 18 9.042 6.280 0.935 1.00 2.99 H new ATOM 0 HH12 ARG A 18 9.266 7.286 2.370 1.00 2.99 H new ATOM 0 HH21 ARG A 18 8.556 4.692 4.649 1.00 3.54 H new ATOM 0 HH22 ARG A 18 8.993 6.393 4.459 1.00 3.54 H new ATOM 258 N CYS A 19 3.811 1.961 -0.722 1.00 0.27 N ATOM 259 CA CYS A 19 3.165 0.715 -0.361 1.00 0.38 C ATOM 260 C CYS A 19 4.203 -0.326 0.058 1.00 0.30 C ATOM 261 O CYS A 19 4.924 -0.868 -0.780 1.00 0.38 O ATOM 262 CB CYS A 19 2.347 0.201 -1.549 1.00 0.57 C ATOM 263 SG CYS A 19 1.155 1.415 -2.212 1.00 0.70 S ATOM 0 H CYS A 19 4.005 2.059 -1.719 1.00 0.27 H new ATOM 0 HA CYS A 19 2.500 0.892 0.484 1.00 0.38 H new ATOM 0 HB2 CYS A 19 3.029 -0.095 -2.346 1.00 0.57 H new ATOM 0 HB3 CYS A 19 1.806 -0.695 -1.244 1.00 0.57 H new ATOM 268 N LYS A 20 4.293 -0.588 1.356 1.00 0.29 N ATOM 269 CA LYS A 20 5.251 -1.559 1.871 1.00 0.35 C ATOM 270 C LYS A 20 4.543 -2.860 2.226 1.00 0.25 C ATOM 271 O LYS A 20 3.640 -2.868 3.063 1.00 0.32 O ATOM 272 CB LYS A 20 5.966 -1.025 3.119 1.00 0.57 C ATOM 273 CG LYS A 20 6.637 0.332 2.934 1.00 1.23 C ATOM 274 CD LYS A 20 7.523 0.701 4.126 1.00 1.33 C ATOM 275 CE LYS A 20 6.737 0.913 5.423 1.00 1.62 C ATOM 276 NZ LYS A 20 6.306 -0.367 6.056 1.00 1.70 N ATOM 0 H LYS A 20 3.716 -0.143 2.070 1.00 0.29 H new ATOM 0 HA LYS A 20 5.990 -1.739 1.090 1.00 0.35 H new ATOM 0 HB2 LYS A 20 5.244 -0.951 3.932 1.00 0.57 H new ATOM 0 HB3 LYS A 20 6.720 -1.749 3.428 1.00 0.57 H new ATOM 0 HG2 LYS A 20 7.239 0.318 2.025 1.00 1.23 H new ATOM 0 HG3 LYS A 20 5.874 1.098 2.799 1.00 1.23 H new ATOM 0 HD2 LYS A 20 8.259 -0.088 4.280 1.00 1.33 H new ATOM 0 HD3 LYS A 20 8.075 1.611 3.891 1.00 1.33 H new ATOM 0 HE2 LYS A 20 7.353 1.472 6.128 1.00 1.62 H new ATOM 0 HE3 LYS A 20 5.858 1.523 5.214 1.00 1.62 H new ATOM 0 HZ1 LYS A 20 5.276 -0.474 5.956 1.00 1.70 H new ATOM 0 HZ2 LYS A 20 6.784 -1.164 5.589 1.00 1.70 H new ATOM 0 HZ3 LYS A 20 6.557 -0.357 7.065 1.00 1.70 H new ATOM 290 N PRO A 21 4.916 -3.966 1.578 1.00 0.24 N ATOM 291 CA PRO A 21 4.413 -5.290 1.940 1.00 0.30 C ATOM 292 C PRO A 21 4.674 -5.609 3.409 1.00 0.39 C ATOM 293 O PRO A 21 5.695 -5.210 3.975 1.00 0.50 O ATOM 294 CB PRO A 21 5.204 -6.240 1.039 1.00 0.46 C ATOM 295 CG PRO A 21 5.610 -5.400 -0.119 1.00 0.47 C ATOM 296 CD PRO A 21 5.843 -4.021 0.439 1.00 0.35 C ATOM 0 HA PRO A 21 3.334 -5.369 1.808 1.00 0.30 H new ATOM 0 HB2 PRO A 21 6.072 -6.649 1.557 1.00 0.46 H new ATOM 0 HB3 PRO A 21 4.595 -7.086 0.722 1.00 0.46 H new ATOM 0 HG2 PRO A 21 6.513 -5.790 -0.588 1.00 0.47 H new ATOM 0 HG3 PRO A 21 4.834 -5.387 -0.884 1.00 0.47 H new ATOM 0 HD2 PRO A 21 6.877 -3.882 0.753 1.00 0.35 H new ATOM 0 HD3 PRO A 21 5.626 -3.246 -0.296 1.00 0.35 H new ATOM 304 N THR A 22 3.740 -6.315 4.018 1.00 0.47 N ATOM 305 CA THR A 22 3.842 -6.684 5.421 1.00 0.67 C ATOM 306 C THR A 22 4.485 -8.058 5.577 1.00 1.03 C ATOM 307 O THR A 22 4.185 -8.802 6.512 1.00 1.75 O ATOM 308 CB THR A 22 2.450 -6.679 6.082 1.00 0.97 C ATOM 309 OG1 THR A 22 1.500 -7.392 5.263 1.00 1.67 O ATOM 310 CG2 THR A 22 1.975 -5.249 6.315 1.00 0.83 C ATOM 0 H THR A 22 2.893 -6.648 3.559 1.00 0.47 H new ATOM 0 HA THR A 22 4.474 -5.947 5.917 1.00 0.67 H new ATOM 0 HB THR A 22 2.526 -7.182 7.046 1.00 0.97 H new ATOM 0 HG1 THR A 22 1.424 -6.951 4.391 1.00 1.67 H new ATOM 0 HG21 THR A 22 0.990 -5.264 6.782 1.00 0.83 H new ATOM 0 HG22 THR A 22 2.679 -4.734 6.968 1.00 0.83 H new ATOM 0 HG23 THR A 22 1.916 -4.725 5.361 1.00 0.83 H new ATOM 318 N PHE A 23 5.393 -8.376 4.665 1.00 1.36 N ATOM 319 CA PHE A 23 6.058 -9.670 4.656 1.00 1.80 C ATOM 320 C PHE A 23 7.543 -9.499 4.926 1.00 2.57 C ATOM 321 O PHE A 23 8.293 -9.217 3.971 1.00 3.05 O ATOM 322 CB PHE A 23 5.853 -10.362 3.308 1.00 2.15 C ATOM 323 CG PHE A 23 4.409 -10.512 2.921 1.00 2.77 C ATOM 324 CD1 PHE A 23 3.567 -11.337 3.648 1.00 3.25 C ATOM 325 CD2 PHE A 23 3.895 -9.829 1.831 1.00 3.48 C ATOM 326 CE1 PHE A 23 2.240 -11.478 3.298 1.00 4.37 C ATOM 327 CE2 PHE A 23 2.566 -9.968 1.475 1.00 4.57 C ATOM 328 CZ PHE A 23 1.740 -10.782 2.200 1.00 5.00 C ATOM 329 OXT PHE A 23 7.957 -9.639 6.092 1.00 3.31 O ATOM 0 H PHE A 23 5.687 -7.749 3.916 1.00 1.36 H new ATOM 0 HA PHE A 23 5.623 -10.288 5.441 1.00 1.80 H new ATOM 0 HB2 PHE A 23 6.370 -9.793 2.535 1.00 2.15 H new ATOM 0 HB3 PHE A 23 6.316 -11.348 3.342 1.00 2.15 H new ATOM 0 HD1 PHE A 23 3.954 -11.877 4.500 1.00 3.25 H new ATOM 0 HD2 PHE A 23 4.538 -9.182 1.254 1.00 3.48 H new ATOM 0 HE1 PHE A 23 1.593 -12.124 3.872 1.00 4.37 H new ATOM 0 HE2 PHE A 23 2.179 -9.432 0.621 1.00 4.57 H new ATOM 0 HZ PHE A 23 0.702 -10.885 1.922 1.00 5.00 H new TER 339 PHE A 23