USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=4 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+ -144:sc= -0.127 (180deg=-1.02) USER MOD Single : A 2 ASN : amide:sc= -0.026 X(o=-0.026,f=-0.21) USER MOD Single : A 9 THR OG1 : rot 91:sc= 0.0329 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -72:sc= 0.246 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 62:sc= -0.331 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 8.657 3.757 5.470 1.00 0.00 N ATOM 2 CA GLU A 1 7.459 4.573 5.144 1.00 0.00 C ATOM 3 C GLU A 1 7.855 5.977 4.700 1.00 0.00 C ATOM 4 O GLU A 1 8.847 6.532 5.175 1.00 0.00 O ATOM 5 CB GLU A 1 6.566 4.643 6.384 1.00 0.00 C ATOM 6 CG GLU A 1 6.170 3.281 6.927 1.00 0.00 C ATOM 7 CD GLU A 1 6.458 3.135 8.408 1.00 0.00 C ATOM 8 OE1 GLU A 1 5.668 3.662 9.220 1.00 0.00 O ATOM 9 OE2 GLU A 1 7.473 2.496 8.756 1.00 0.00 O ATOM 0 H1 GLU A 1 8.495 2.772 5.180 1.00 0.00 H new ATOM 0 H2 GLU A 1 9.483 4.136 4.964 1.00 0.00 H new ATOM 0 H3 GLU A 1 8.832 3.792 6.495 1.00 0.00 H new ATOM 0 HA GLU A 1 6.920 4.107 4.319 1.00 0.00 H new ATOM 0 HB2 GLU A 1 7.086 5.199 7.165 1.00 0.00 H new ATOM 0 HB3 GLU A 1 5.664 5.204 6.140 1.00 0.00 H new ATOM 0 HG2 GLU A 1 5.107 3.119 6.750 1.00 0.00 H new ATOM 0 HG3 GLU A 1 6.706 2.506 6.379 1.00 0.00 H new ATOM 18 N ASN A 2 7.076 6.545 3.784 1.00 0.00 N ATOM 19 CA ASN A 2 7.348 7.884 3.275 1.00 0.00 C ATOM 20 C ASN A 2 6.219 8.846 3.636 1.00 0.00 C ATOM 21 O ASN A 2 6.339 10.056 3.446 1.00 0.00 O ATOM 22 CB ASN A 2 7.536 7.847 1.758 1.00 0.00 C ATOM 23 CG ASN A 2 8.614 8.802 1.286 1.00 0.00 C ATOM 24 OD1 ASN A 2 9.726 8.813 1.816 1.00 0.00 O ATOM 25 ND2 ASN A 2 8.292 9.611 0.283 1.00 0.00 N ATOM 0 H ASN A 2 6.253 6.099 3.380 1.00 0.00 H new ATOM 0 HA ASN A 2 8.267 8.241 3.740 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.793 6.833 1.451 1.00 0.00 H new ATOM 0 HB3 ASN A 2 6.593 8.098 1.272 1.00 0.00 H new ATOM 0 HD21 ASN A 2 8.978 10.275 -0.077 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.359 9.569 -0.127 1.00 0.00 H new ATOM 32 N PHE A 3 5.124 8.299 4.156 1.00 0.00 N ATOM 33 CA PHE A 3 3.975 9.106 4.542 1.00 0.00 C ATOM 34 C PHE A 3 3.568 8.809 5.982 1.00 0.00 C ATOM 35 O PHE A 3 4.366 8.305 6.772 1.00 0.00 O ATOM 36 CB PHE A 3 2.800 8.838 3.599 1.00 0.00 C ATOM 37 CG PHE A 3 2.943 9.493 2.256 1.00 0.00 C ATOM 38 CD1 PHE A 3 2.751 10.857 2.112 1.00 0.00 C ATOM 39 CD2 PHE A 3 3.268 8.743 1.135 1.00 0.00 C ATOM 40 CE1 PHE A 3 2.879 11.463 0.877 1.00 0.00 C ATOM 41 CE2 PHE A 3 3.399 9.344 -0.102 1.00 0.00 C ATOM 42 CZ PHE A 3 3.204 10.706 -0.232 1.00 0.00 C ATOM 0 H PHE A 3 5.010 7.299 4.319 1.00 0.00 H new ATOM 0 HA PHE A 3 4.254 10.157 4.471 1.00 0.00 H new ATOM 0 HB2 PHE A 3 2.696 7.762 3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 3 1.881 9.189 4.069 1.00 0.00 H new ATOM 0 HD1 PHE A 3 2.498 11.454 2.976 1.00 0.00 H new ATOM 0 HD2 PHE A 3 3.420 7.678 1.230 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.725 12.527 0.779 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.654 8.750 -0.967 1.00 0.00 H new ATOM 0 HZ PHE A 3 3.305 11.177 -1.198 1.00 0.00 H new ATOM 52 N VAL A 4 2.320 9.122 6.312 1.00 0.00 N ATOM 53 CA VAL A 4 1.801 8.886 7.653 1.00 0.00 C ATOM 54 C VAL A 4 1.193 7.492 7.762 1.00 0.00 C ATOM 55 O VAL A 4 1.098 6.928 8.852 1.00 0.00 O ATOM 56 CB VAL A 4 0.735 9.929 8.039 1.00 0.00 C ATOM 57 CG1 VAL A 4 1.379 11.287 8.277 1.00 0.00 C ATOM 58 CG2 VAL A 4 -0.338 10.020 6.965 1.00 0.00 C ATOM 0 H VAL A 4 1.649 9.540 5.668 1.00 0.00 H new ATOM 0 HA VAL A 4 2.644 8.972 8.339 1.00 0.00 H new ATOM 0 HB VAL A 4 0.260 9.610 8.967 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.611 12.011 8.549 1.00 0.00 H new ATOM 0 HG12 VAL A 4 2.106 11.208 9.085 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.882 11.616 7.368 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.082 10.762 7.256 1.00 0.00 H new ATOM 0 HG22 VAL A 4 0.118 10.314 6.020 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -0.820 9.049 6.849 1.00 0.00 H new ATOM 68 N GLY A 5 0.787 6.942 6.622 1.00 0.00 N ATOM 69 CA GLY A 5 0.194 5.618 6.604 1.00 0.00 C ATOM 70 C GLY A 5 1.216 4.533 6.329 1.00 0.00 C ATOM 71 O GLY A 5 2.390 4.822 6.097 1.00 0.00 O ATOM 0 H GLY A 5 0.858 7.391 5.709 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.288 5.425 7.562 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.585 5.582 5.842 1.00 0.00 H new ATOM 75 N GLY A 6 0.769 3.282 6.353 1.00 0.00 N ATOM 76 CA GLY A 6 1.669 2.171 6.102 1.00 0.00 C ATOM 77 C GLY A 6 0.932 0.900 5.731 1.00 0.00 C ATOM 78 O GLY A 6 0.206 0.333 6.549 1.00 0.00 O ATOM 0 H GLY A 6 -0.198 3.018 6.541 1.00 0.00 H new ATOM 0 HA2 GLY A 6 2.355 2.438 5.298 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.274 1.990 6.990 1.00 0.00 H new ATOM 82 N CYS A 7 1.118 0.451 4.495 1.00 0.00 N ATOM 83 CA CYS A 7 0.468 -0.760 4.018 1.00 0.00 C ATOM 84 C CYS A 7 1.412 -1.955 4.122 1.00 0.00 C ATOM 85 O CYS A 7 2.631 -1.807 4.035 1.00 0.00 O ATOM 86 CB CYS A 7 0.002 -0.581 2.571 1.00 0.00 C ATOM 87 SG CYS A 7 -0.078 1.155 2.017 1.00 0.00 S ATOM 0 H CYS A 7 1.714 0.909 3.806 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.402 -0.950 4.646 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.677 -1.129 1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.985 -1.031 2.461 1.00 0.00 H new ATOM 92 N ALA A 8 0.836 -3.137 4.314 1.00 0.00 N ATOM 93 CA ALA A 8 1.617 -4.363 4.438 1.00 0.00 C ATOM 94 C ALA A 8 1.916 -4.972 3.074 1.00 0.00 C ATOM 95 O ALA A 8 1.500 -4.447 2.042 1.00 0.00 O ATOM 96 CB ALA A 8 0.884 -5.366 5.314 1.00 0.00 C ATOM 0 H ALA A 8 -0.172 -3.272 4.387 1.00 0.00 H new ATOM 0 HA ALA A 8 2.568 -4.109 4.906 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.477 -6.277 5.399 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.730 -4.939 6.305 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.082 -5.602 4.867 1.00 0.00 H new ATOM 102 N THR A 9 2.644 -6.083 3.084 1.00 0.00 N ATOM 103 CA THR A 9 3.011 -6.778 1.854 1.00 0.00 C ATOM 104 C THR A 9 1.786 -7.044 0.984 1.00 0.00 C ATOM 105 O THR A 9 1.740 -6.642 -0.178 1.00 0.00 O ATOM 106 CB THR A 9 3.713 -8.116 2.154 1.00 0.00 C ATOM 107 OG1 THR A 9 4.546 -7.985 3.312 1.00 0.00 O ATOM 108 CG2 THR A 9 4.554 -8.564 0.967 1.00 0.00 C ATOM 0 H THR A 9 2.994 -6.524 3.935 1.00 0.00 H new ATOM 0 HA THR A 9 3.700 -6.126 1.316 1.00 0.00 H new ATOM 0 HB THR A 9 2.947 -8.868 2.342 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.032 -8.220 4.113 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.040 -9.511 1.202 1.00 0.00 H new ATOM 0 HG22 THR A 9 3.913 -8.692 0.095 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.312 -7.810 0.753 1.00 0.00 H new ATOM 116 N GLY A 10 0.795 -7.723 1.555 1.00 0.00 N ATOM 117 CA GLY A 10 -0.416 -8.030 0.817 1.00 0.00 C ATOM 118 C GLY A 10 -1.371 -6.853 0.754 1.00 0.00 C ATOM 119 O GLY A 10 -2.443 -6.947 0.156 1.00 0.00 O ATOM 0 H GLY A 10 0.810 -8.066 2.516 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.153 -8.335 -0.196 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.918 -8.877 1.285 1.00 0.00 H new ATOM 123 N PHE A 11 -0.981 -5.743 1.371 1.00 0.00 N ATOM 124 CA PHE A 11 -1.809 -4.542 1.383 1.00 0.00 C ATOM 125 C PHE A 11 -1.258 -3.494 0.418 1.00 0.00 C ATOM 126 O PHE A 11 -0.163 -2.969 0.618 1.00 0.00 O ATOM 127 CB PHE A 11 -1.878 -3.957 2.796 1.00 0.00 C ATOM 128 CG PHE A 11 -2.801 -4.706 3.720 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.571 -6.038 4.022 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.895 -4.073 4.288 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.416 -6.727 4.872 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.742 -4.755 5.140 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.502 -6.083 5.432 1.00 0.00 C ATOM 0 H PHE A 11 -0.096 -5.650 1.870 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.813 -4.820 1.061 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.876 -3.950 3.226 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.205 -2.919 2.734 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.721 -6.544 3.588 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -4.088 -3.035 4.062 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.227 -7.766 5.098 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.591 -4.250 5.577 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.163 -6.618 6.098 1.00 0.00 H new ATOM 143 N LYS A 12 -2.022 -3.196 -0.629 1.00 0.00 N ATOM 144 CA LYS A 12 -1.604 -2.211 -1.619 1.00 0.00 C ATOM 145 C LYS A 12 -2.317 -0.881 -1.400 1.00 0.00 C ATOM 146 O LYS A 12 -3.507 -0.846 -1.087 1.00 0.00 O ATOM 147 CB LYS A 12 -1.885 -2.724 -3.033 1.00 0.00 C ATOM 148 CG LYS A 12 -1.350 -1.814 -4.126 1.00 0.00 C ATOM 149 CD LYS A 12 0.114 -2.100 -4.421 1.00 0.00 C ATOM 150 CE LYS A 12 0.434 -1.898 -5.892 1.00 0.00 C ATOM 151 NZ LYS A 12 0.330 -3.169 -6.661 1.00 0.00 N ATOM 0 H LYS A 12 -2.931 -3.621 -0.813 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.532 -2.052 -1.503 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.442 -3.714 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.961 -2.839 -3.162 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.938 -1.949 -5.034 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.465 -0.773 -3.823 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.743 -1.445 -3.817 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.351 -3.124 -4.133 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.249 -1.161 -6.314 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.441 -1.494 -5.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.556 -2.990 -7.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.000 -3.865 -6.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.638 -3.542 -6.586 1.00 0.00 H new ATOM 165 N ARG A 13 -1.579 0.212 -1.567 1.00 0.00 N ATOM 166 CA ARG A 13 -2.137 1.547 -1.389 1.00 0.00 C ATOM 167 C ARG A 13 -3.049 1.914 -2.554 1.00 0.00 C ATOM 168 O ARG A 13 -2.679 1.758 -3.719 1.00 0.00 O ATOM 169 CB ARG A 13 -1.015 2.581 -1.258 1.00 0.00 C ATOM 170 CG ARG A 13 -1.419 3.827 -0.485 1.00 0.00 C ATOM 171 CD ARG A 13 -2.148 4.823 -1.373 1.00 0.00 C ATOM 172 NE ARG A 13 -1.670 6.188 -1.170 1.00 0.00 N ATOM 173 CZ ARG A 13 -2.411 7.159 -0.644 1.00 0.00 C ATOM 174 NH1 ARG A 13 -3.659 6.915 -0.267 1.00 0.00 N ATOM 175 NH2 ARG A 13 -1.904 8.375 -0.493 1.00 0.00 N ATOM 0 H ARG A 13 -0.592 0.199 -1.826 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.728 1.547 -0.473 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.162 2.118 -0.763 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.684 2.874 -2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.060 3.546 0.351 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.531 4.297 -0.062 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -2.014 4.543 -2.418 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.217 4.779 -1.166 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.714 6.409 -1.447 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.053 5.981 -0.380 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -4.225 7.662 0.136 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -0.944 8.567 -0.780 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -2.474 9.119 -0.089 1.00 0.00 H new ATOM 189 N THR A 14 -4.240 2.408 -2.232 1.00 0.00 N ATOM 190 CA THR A 14 -5.204 2.803 -3.250 1.00 0.00 C ATOM 191 C THR A 14 -5.035 4.273 -3.615 1.00 0.00 C ATOM 192 O THR A 14 -4.945 5.133 -2.739 1.00 0.00 O ATOM 193 CB THR A 14 -6.653 2.566 -2.779 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.798 2.967 -1.412 1.00 0.00 O ATOM 195 CG2 THR A 14 -7.034 1.100 -2.923 1.00 0.00 C ATOM 0 H THR A 14 -4.560 2.544 -1.273 1.00 0.00 H new ATOM 0 HA THR A 14 -5.013 2.184 -4.127 1.00 0.00 H new ATOM 0 HB THR A 14 -7.316 3.164 -3.404 1.00 0.00 H new ATOM 0 HG1 THR A 14 -6.345 2.320 -0.832 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.060 0.956 -2.585 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.951 0.804 -3.969 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.364 0.489 -2.319 1.00 0.00 H new ATOM 203 N ALA A 15 -4.990 4.556 -4.913 1.00 0.00 N ATOM 204 CA ALA A 15 -4.828 5.925 -5.391 1.00 0.00 C ATOM 205 C ALA A 15 -6.103 6.738 -5.188 1.00 0.00 C ATOM 206 O ALA A 15 -6.241 7.837 -5.725 1.00 0.00 O ATOM 207 CB ALA A 15 -4.425 5.928 -6.858 1.00 0.00 C ATOM 0 H ALA A 15 -5.063 3.857 -5.652 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.036 6.393 -4.806 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.308 6.956 -7.201 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.481 5.396 -6.977 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.197 5.434 -7.448 1.00 0.00 H new ATOM 213 N ASP A 16 -7.035 6.193 -4.410 1.00 0.00 N ATOM 214 CA ASP A 16 -8.297 6.870 -4.139 1.00 0.00 C ATOM 215 C ASP A 16 -8.738 6.650 -2.695 1.00 0.00 C ATOM 216 O ASP A 16 -9.753 7.194 -2.259 1.00 0.00 O ATOM 217 CB ASP A 16 -9.381 6.375 -5.097 1.00 0.00 C ATOM 218 CG ASP A 16 -9.499 7.240 -6.336 1.00 0.00 C ATOM 219 OD1 ASP A 16 -9.911 8.412 -6.205 1.00 0.00 O ATOM 220 OD2 ASP A 16 -9.176 6.747 -7.437 1.00 0.00 O ATOM 0 H ASP A 16 -6.938 5.284 -3.957 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.146 7.938 -4.292 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.159 5.350 -5.393 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -10.339 6.356 -4.578 1.00 0.00 H new ATOM 225 N GLY A 17 -7.972 5.851 -1.958 1.00 0.00 N ATOM 226 CA GLY A 17 -8.309 5.577 -0.572 1.00 0.00 C ATOM 227 C GLY A 17 -7.092 5.551 0.334 1.00 0.00 C ATOM 228 O GLY A 17 -6.444 6.577 0.544 1.00 0.00 O ATOM 0 H GLY A 17 -7.127 5.390 -2.294 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.006 6.335 -0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.823 4.618 -0.510 1.00 0.00 H new ATOM 232 N ARG A 18 -6.785 4.375 0.873 1.00 0.00 N ATOM 233 CA ARG A 18 -5.641 4.210 1.766 1.00 0.00 C ATOM 234 C ARG A 18 -5.018 2.825 1.600 1.00 0.00 C ATOM 235 O ARG A 18 -5.134 2.210 0.540 1.00 0.00 O ATOM 236 CB ARG A 18 -6.070 4.422 3.221 1.00 0.00 C ATOM 237 CG ARG A 18 -6.385 5.869 3.562 1.00 0.00 C ATOM 238 CD ARG A 18 -6.971 5.997 4.958 1.00 0.00 C ATOM 239 NE ARG A 18 -8.033 6.997 5.018 1.00 0.00 N ATOM 240 CZ ARG A 18 -9.106 6.888 5.796 1.00 0.00 C ATOM 241 NH1 ARG A 18 -9.257 5.829 6.579 1.00 0.00 N ATOM 242 NH2 ARG A 18 -10.029 7.841 5.792 1.00 0.00 N ATOM 0 H ARG A 18 -7.314 3.519 0.707 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.893 4.958 1.504 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -6.949 3.811 3.424 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -5.277 4.067 3.879 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.476 6.467 3.492 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -7.088 6.271 2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -7.365 5.031 5.275 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.181 6.265 5.659 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.947 7.826 4.430 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -8.549 5.095 6.586 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -10.081 5.748 7.175 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.916 8.658 5.192 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -10.852 7.757 6.389 1.00 0.00 H new ATOM 256 N CYS A 19 -4.359 2.337 2.648 1.00 0.00 N ATOM 257 CA CYS A 19 -3.723 1.024 2.606 1.00 0.00 C ATOM 258 C CYS A 19 -4.747 -0.086 2.820 1.00 0.00 C ATOM 259 O CYS A 19 -5.224 -0.300 3.935 1.00 0.00 O ATOM 260 CB CYS A 19 -2.625 0.925 3.667 1.00 0.00 C ATOM 261 SG CYS A 19 -1.234 2.075 3.413 1.00 0.00 S ATOM 0 H CYS A 19 -4.252 2.830 3.534 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.277 0.901 1.619 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.064 1.114 4.647 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.241 -0.095 3.682 1.00 0.00 H new ATOM 266 N LYS A 20 -5.078 -0.790 1.742 1.00 0.00 N ATOM 267 CA LYS A 20 -6.042 -1.882 1.805 1.00 0.00 C ATOM 268 C LYS A 20 -5.472 -3.138 1.152 1.00 0.00 C ATOM 269 O LYS A 20 -4.570 -3.057 0.320 1.00 0.00 O ATOM 270 CB LYS A 20 -7.345 -1.476 1.113 1.00 0.00 C ATOM 271 CG LYS A 20 -8.208 -0.539 1.943 1.00 0.00 C ATOM 272 CD LYS A 20 -9.626 -1.067 2.085 1.00 0.00 C ATOM 273 CE LYS A 20 -10.417 -0.269 3.109 1.00 0.00 C ATOM 274 NZ LYS A 20 -11.834 -0.081 2.692 1.00 0.00 N ATOM 0 H LYS A 20 -4.692 -0.623 0.813 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.250 -2.099 2.853 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.108 -0.994 0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.918 -2.374 0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.765 -0.414 2.931 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.230 0.446 1.476 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -10.130 -1.023 1.120 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.597 -2.115 2.382 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -10.386 -0.781 4.071 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.948 0.705 3.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.339 0.468 3.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.865 0.430 1.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -12.289 -1.009 2.581 1.00 0.00 H new ATOM 288 N PRO A 21 -5.995 -4.321 1.523 1.00 0.00 N ATOM 289 CA PRO A 21 -5.532 -5.597 0.969 1.00 0.00 C ATOM 290 C PRO A 21 -5.596 -5.614 -0.555 1.00 0.00 C ATOM 291 O PRO A 21 -6.664 -5.804 -1.139 1.00 0.00 O ATOM 292 CB PRO A 21 -6.495 -6.635 1.564 1.00 0.00 C ATOM 293 CG PRO A 21 -7.632 -5.851 2.134 1.00 0.00 C ATOM 294 CD PRO A 21 -7.073 -4.508 2.503 1.00 0.00 C ATOM 0 HA PRO A 21 -4.488 -5.791 1.217 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -6.843 -7.330 0.800 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.003 -7.229 2.335 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.438 -5.750 1.407 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.051 -6.351 3.007 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.826 -3.723 2.430 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.696 -4.494 3.526 1.00 0.00 H new ATOM 302 N THR A 22 -4.443 -5.410 -1.190 1.00 0.00 N ATOM 303 CA THR A 22 -4.352 -5.391 -2.647 1.00 0.00 C ATOM 304 C THR A 22 -5.435 -4.505 -3.255 1.00 0.00 C ATOM 305 O THR A 22 -6.430 -5.002 -3.786 1.00 0.00 O ATOM 306 CB THR A 22 -4.455 -6.809 -3.247 1.00 0.00 C ATOM 307 OG1 THR A 22 -5.087 -7.697 -2.317 1.00 0.00 O ATOM 308 CG2 THR A 22 -3.077 -7.344 -3.608 1.00 0.00 C ATOM 0 H THR A 22 -3.554 -5.255 -0.714 1.00 0.00 H new ATOM 0 HA THR A 22 -3.372 -4.981 -2.893 1.00 0.00 H new ATOM 0 HB THR A 22 -5.057 -6.750 -4.154 1.00 0.00 H new ATOM 0 HG1 THR A 22 -5.996 -7.383 -2.131 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.174 -8.345 -4.029 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.612 -6.685 -4.341 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.457 -7.386 -2.713 1.00 0.00 H new ATOM 316 N PHE A 23 -5.233 -3.192 -3.168 1.00 0.00 N ATOM 317 CA PHE A 23 -6.191 -2.229 -3.703 1.00 0.00 C ATOM 318 C PHE A 23 -7.573 -2.437 -3.092 1.00 0.00 C ATOM 319 O PHE A 23 -7.650 -3.015 -1.987 1.00 0.00 O ATOM 320 CB PHE A 23 -6.268 -2.345 -5.226 1.00 0.00 C ATOM 321 CG PHE A 23 -6.276 -1.017 -5.930 1.00 0.00 C ATOM 322 CD1 PHE A 23 -7.458 -0.315 -6.100 1.00 0.00 C ATOM 323 CD2 PHE A 23 -5.101 -0.473 -6.422 1.00 0.00 C ATOM 324 CE1 PHE A 23 -7.469 0.906 -6.747 1.00 0.00 C ATOM 325 CE2 PHE A 23 -5.105 0.748 -7.070 1.00 0.00 C ATOM 326 CZ PHE A 23 -6.291 1.438 -7.233 1.00 0.00 C ATOM 327 OXT PHE A 23 -8.568 -2.020 -3.723 1.00 0.00 O ATOM 0 H PHE A 23 -4.413 -2.771 -2.731 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.847 -1.229 -3.440 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.420 -2.930 -5.581 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -7.170 -2.895 -5.495 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -8.382 -0.727 -5.722 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.171 -1.009 -6.298 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -8.397 1.443 -6.872 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -4.182 1.162 -7.448 1.00 0.00 H new ATOM 0 HZ PHE A 23 -6.297 2.392 -7.740 1.00 0.00 H new TER 337 PHE A 23