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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= 0.00315 F(o=-0.83,f=0.0032) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.144 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot -164:sc= -0.708 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.472 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -1.581 11.362 -2.346 1.00 0.00 N ATOM 2 CA GLU A 1 -1.403 12.643 -1.615 1.00 0.00 C ATOM 3 C GLU A 1 0.060 12.869 -1.245 1.00 0.00 C ATOM 4 O GLU A 1 0.670 13.854 -1.663 1.00 0.00 O ATOM 5 CB GLU A 1 -2.267 12.609 -0.353 1.00 0.00 C ATOM 6 CG GLU A 1 -2.637 13.988 0.169 1.00 0.00 C ATOM 7 CD GLU A 1 -3.373 13.930 1.493 1.00 0.00 C ATOM 8 OE1 GLU A 1 -2.758 13.515 2.497 1.00 0.00 O ATOM 9 OE2 GLU A 1 -4.566 14.301 1.526 1.00 0.00 O ATOM 0 H1 GLU A 1 -2.585 11.235 -2.585 1.00 0.00 H new ATOM 0 H2 GLU A 1 -1.017 11.380 -3.220 1.00 0.00 H new ATOM 0 H3 GLU A 1 -1.265 10.573 -1.746 1.00 0.00 H new ATOM 0 HA GLU A 1 -1.710 13.467 -2.259 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -3.180 12.052 -0.563 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -1.734 12.065 0.427 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -1.732 14.583 0.286 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -3.260 14.496 -0.567 1.00 0.00 H new ATOM 18 N ASN A 2 0.616 11.953 -0.459 1.00 0.00 N ATOM 19 CA ASN A 2 2.008 12.052 -0.033 1.00 0.00 C ATOM 20 C ASN A 2 2.919 11.248 -0.954 1.00 0.00 C ATOM 21 O ASN A 2 2.498 10.800 -2.021 1.00 0.00 O ATOM 22 CB ASN A 2 2.157 11.560 1.409 1.00 0.00 C ATOM 23 CG ASN A 2 2.861 12.570 2.294 1.00 0.00 C ATOM 24 OD1 ASN A 2 4.163 12.387 2.480 1.00 0.00 O flip ATOM 25 ND2 ASN A 2 2.243 13.504 2.804 1.00 0.00 N flip ATOM 0 H ASN A 2 0.124 11.133 -0.104 1.00 0.00 H new ATOM 0 HA ASN A 2 2.304 13.100 -0.085 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.171 11.345 1.821 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.716 10.624 1.415 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.242 13.607 2.634 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.731 14.176 3.396 1.00 0.00 H new ATOM 32 N PHE A 3 4.168 11.070 -0.536 1.00 0.00 N ATOM 33 CA PHE A 3 5.140 10.320 -1.324 1.00 0.00 C ATOM 34 C PHE A 3 5.523 9.022 -0.623 1.00 0.00 C ATOM 35 O PHE A 3 6.390 8.283 -1.092 1.00 0.00 O ATOM 36 CB PHE A 3 6.390 11.168 -1.571 1.00 0.00 C ATOM 37 CG PHE A 3 6.773 11.264 -3.020 1.00 0.00 C ATOM 38 CD1 PHE A 3 6.250 12.265 -3.823 1.00 0.00 C ATOM 39 CD2 PHE A 3 7.656 10.354 -3.579 1.00 0.00 C ATOM 40 CE1 PHE A 3 6.600 12.356 -5.157 1.00 0.00 C ATOM 41 CE2 PHE A 3 8.009 10.440 -4.913 1.00 0.00 C ATOM 42 CZ PHE A 3 7.480 11.443 -5.702 1.00 0.00 C ATOM 0 H PHE A 3 4.531 11.435 0.344 1.00 0.00 H new ATOM 0 HA PHE A 3 4.681 10.073 -2.281 1.00 0.00 H new ATOM 0 HB2 PHE A 3 6.221 12.172 -1.181 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.223 10.744 -1.011 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.561 12.982 -3.402 1.00 0.00 H new ATOM 0 HD2 PHE A 3 8.073 9.569 -2.966 1.00 0.00 H new ATOM 0 HE1 PHE A 3 6.185 13.141 -5.772 1.00 0.00 H new ATOM 0 HE2 PHE A 3 8.697 9.724 -5.338 1.00 0.00 H new ATOM 0 HZ PHE A 3 7.755 11.513 -6.744 1.00 0.00 H new ATOM 52 N VAL A 4 4.869 8.747 0.502 1.00 0.00 N ATOM 53 CA VAL A 4 5.141 7.536 1.267 1.00 0.00 C ATOM 54 C VAL A 4 3.854 6.932 1.816 1.00 0.00 C ATOM 55 O VAL A 4 2.841 7.619 1.952 1.00 0.00 O ATOM 56 CB VAL A 4 6.105 7.810 2.437 1.00 0.00 C ATOM 57 CG1 VAL A 4 7.538 7.915 1.937 1.00 0.00 C ATOM 58 CG2 VAL A 4 5.699 9.072 3.184 1.00 0.00 C ATOM 0 H VAL A 4 4.148 9.346 0.903 1.00 0.00 H new ATOM 0 HA VAL A 4 5.608 6.830 0.581 1.00 0.00 H new ATOM 0 HB VAL A 4 6.048 6.972 3.132 1.00 0.00 H new ATOM 0 HG11 VAL A 4 8.204 8.109 2.778 1.00 0.00 H new ATOM 0 HG12 VAL A 4 7.825 6.980 1.455 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.614 8.731 1.219 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.393 9.247 4.006 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.723 9.922 2.502 1.00 0.00 H new ATOM 0 HG23 VAL A 4 4.690 8.952 3.580 1.00 0.00 H new ATOM 68 N GLY A 5 3.902 5.640 2.129 1.00 0.00 N ATOM 69 CA GLY A 5 2.735 4.961 2.661 1.00 0.00 C ATOM 70 C GLY A 5 3.056 4.155 3.904 1.00 0.00 C ATOM 71 O GLY A 5 3.544 4.699 4.895 1.00 0.00 O ATOM 0 H GLY A 5 4.729 5.052 2.023 1.00 0.00 H new ATOM 0 HA2 GLY A 5 1.965 5.696 2.896 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.323 4.300 1.898 1.00 0.00 H new ATOM 75 N GLY A 6 2.782 2.854 3.851 1.00 0.00 N ATOM 76 CA GLY A 6 3.054 1.993 4.989 1.00 0.00 C ATOM 77 C GLY A 6 2.129 0.793 5.047 1.00 0.00 C ATOM 78 O GLY A 6 1.749 0.348 6.130 1.00 0.00 O ATOM 0 H GLY A 6 2.378 2.382 3.042 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.087 1.649 4.941 1.00 0.00 H new ATOM 0 HA3 GLY A 6 2.953 2.570 5.908 1.00 0.00 H new ATOM 82 N CYS A 7 1.766 0.268 3.881 1.00 0.00 N ATOM 83 CA CYS A 7 0.880 -0.888 3.806 1.00 0.00 C ATOM 84 C CYS A 7 1.654 -2.186 4.021 1.00 0.00 C ATOM 85 O CYS A 7 2.879 -2.219 3.901 1.00 0.00 O ATOM 86 CB CYS A 7 0.166 -0.925 2.455 1.00 0.00 C ATOM 87 SG CYS A 7 -0.273 0.715 1.791 1.00 0.00 S ATOM 0 H CYS A 7 2.072 0.625 2.976 1.00 0.00 H new ATOM 0 HA CYS A 7 0.138 -0.794 4.599 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.804 -1.437 1.734 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.743 -1.519 2.554 1.00 0.00 H new ATOM 92 N ALA A 8 0.927 -3.253 4.340 1.00 0.00 N ATOM 93 CA ALA A 8 1.535 -4.559 4.572 1.00 0.00 C ATOM 94 C ALA A 8 1.860 -5.259 3.259 1.00 0.00 C ATOM 95 O ALA A 8 1.623 -4.719 2.179 1.00 0.00 O ATOM 96 CB ALA A 8 0.613 -5.425 5.418 1.00 0.00 C ATOM 0 H ALA A 8 -0.088 -3.238 4.444 1.00 0.00 H new ATOM 0 HA ALA A 8 2.470 -4.404 5.110 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.078 -6.397 5.584 1.00 0.00 H new ATOM 0 HB2 ALA A 8 0.436 -4.939 6.377 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.336 -5.561 4.899 1.00 0.00 H new ATOM 102 N THR A 9 2.406 -6.464 3.370 1.00 0.00 N ATOM 103 CA THR A 9 2.775 -7.257 2.200 1.00 0.00 C ATOM 104 C THR A 9 1.624 -7.342 1.202 1.00 0.00 C ATOM 105 O THR A 9 1.741 -6.880 0.066 1.00 0.00 O ATOM 106 CB THR A 9 3.196 -8.683 2.601 1.00 0.00 C ATOM 107 OG1 THR A 9 3.425 -8.749 4.013 1.00 0.00 O ATOM 108 CG2 THR A 9 4.455 -9.102 1.858 1.00 0.00 C ATOM 0 H THR A 9 2.604 -6.917 4.262 1.00 0.00 H new ATOM 0 HA THR A 9 3.619 -6.752 1.731 1.00 0.00 H new ATOM 0 HB THR A 9 2.389 -9.365 2.333 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.691 -9.660 4.259 1.00 0.00 H new ATOM 0 HG21 THR A 9 4.734 -10.112 2.157 1.00 0.00 H new ATOM 0 HG22 THR A 9 4.268 -9.079 0.784 1.00 0.00 H new ATOM 0 HG23 THR A 9 5.266 -8.415 2.100 1.00 0.00 H new ATOM 116 N GLY A 10 0.514 -7.935 1.632 1.00 0.00 N ATOM 117 CA GLY A 10 -0.641 -8.069 0.764 1.00 0.00 C ATOM 118 C GLY A 10 -1.463 -6.796 0.689 1.00 0.00 C ATOM 119 O GLY A 10 -2.467 -6.737 -0.022 1.00 0.00 O ATOM 0 H GLY A 10 0.394 -8.325 2.567 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.309 -8.343 -0.237 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.270 -8.883 1.125 1.00 0.00 H new ATOM 123 N PHE A 11 -1.035 -5.776 1.423 1.00 0.00 N ATOM 124 CA PHE A 11 -1.736 -4.498 1.438 1.00 0.00 C ATOM 125 C PHE A 11 -1.075 -3.506 0.487 1.00 0.00 C ATOM 126 O PHE A 11 0.147 -3.377 0.460 1.00 0.00 O ATOM 127 CB PHE A 11 -1.760 -3.922 2.855 1.00 0.00 C ATOM 128 CG PHE A 11 -2.812 -4.531 3.740 1.00 0.00 C ATOM 129 CD1 PHE A 11 -2.845 -5.898 3.961 1.00 0.00 C ATOM 130 CD2 PHE A 11 -3.766 -3.733 4.352 1.00 0.00 C ATOM 131 CE1 PHE A 11 -3.810 -6.460 4.776 1.00 0.00 C ATOM 132 CE2 PHE A 11 -4.733 -4.289 5.168 1.00 0.00 C ATOM 133 CZ PHE A 11 -4.755 -5.653 5.380 1.00 0.00 C ATOM 0 H PHE A 11 -0.206 -5.809 2.016 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.760 -4.669 1.105 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -0.782 -4.070 3.314 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.925 -2.846 2.797 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.108 -6.532 3.491 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.753 -2.665 4.189 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -3.825 -7.527 4.940 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.471 -3.657 5.639 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.510 -6.089 6.017 1.00 0.00 H new ATOM 143 N LYS A 12 -1.894 -2.806 -0.290 1.00 0.00 N ATOM 144 CA LYS A 12 -1.391 -1.824 -1.241 1.00 0.00 C ATOM 145 C LYS A 12 -2.106 -0.487 -1.072 1.00 0.00 C ATOM 146 O LYS A 12 -3.237 -0.432 -0.584 1.00 0.00 O ATOM 147 CB LYS A 12 -1.562 -2.334 -2.673 1.00 0.00 C ATOM 148 CG LYS A 12 -0.755 -1.553 -3.699 1.00 0.00 C ATOM 149 CD LYS A 12 0.710 -1.961 -3.687 1.00 0.00 C ATOM 150 CE LYS A 12 1.429 -1.489 -4.941 1.00 0.00 C ATOM 151 NZ LYS A 12 2.037 -0.142 -4.758 1.00 0.00 N ATOM 0 H LYS A 12 -2.910 -2.901 -0.279 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.330 -1.674 -1.043 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.268 -3.383 -2.714 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.617 -2.288 -2.942 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.171 -1.718 -4.693 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.838 -0.486 -3.492 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.198 -1.543 -2.807 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.786 -3.045 -3.609 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.207 -2.206 -5.205 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.726 -1.460 -5.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.518 0.144 -5.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.292 0.547 -4.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.727 -0.175 -3.980 1.00 0.00 H new ATOM 165 N ARG A 13 -1.438 0.589 -1.477 1.00 0.00 N ATOM 166 CA ARG A 13 -2.006 1.927 -1.372 1.00 0.00 C ATOM 167 C ARG A 13 -2.906 2.230 -2.564 1.00 0.00 C ATOM 168 O ARG A 13 -2.448 2.289 -3.705 1.00 0.00 O ATOM 169 CB ARG A 13 -0.892 2.972 -1.281 1.00 0.00 C ATOM 170 CG ARG A 13 -1.336 4.286 -0.659 1.00 0.00 C ATOM 171 CD ARG A 13 -1.358 5.410 -1.684 1.00 0.00 C ATOM 172 NE ARG A 13 -0.043 6.023 -1.851 1.00 0.00 N ATOM 173 CZ ARG A 13 0.582 6.123 -3.020 1.00 0.00 C ATOM 174 NH1 ARG A 13 0.016 5.654 -4.124 1.00 0.00 N ATOM 175 NH2 ARG A 13 1.777 6.693 -3.085 1.00 0.00 N ATOM 0 H ARG A 13 -0.502 0.559 -1.881 1.00 0.00 H new ATOM 0 HA ARG A 13 -2.608 1.968 -0.464 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -0.069 2.563 -0.695 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -0.505 3.166 -2.281 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -2.329 4.167 -0.226 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.663 4.549 0.157 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -1.701 5.020 -2.642 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -2.076 6.170 -1.374 1.00 0.00 H new ATOM 0 HE ARG A 13 0.422 6.396 -1.023 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.903 5.214 -4.079 1.00 0.00 H new ATOM 0 HH12 ARG A 13 0.500 5.733 -5.018 1.00 0.00 H new ATOM 0 HH21 ARG A 13 2.216 7.054 -2.238 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.257 6.770 -3.982 1.00 0.00 H new ATOM 189 N THR A 14 -4.191 2.420 -2.289 1.00 0.00 N ATOM 190 CA THR A 14 -5.163 2.715 -3.331 1.00 0.00 C ATOM 191 C THR A 14 -5.107 4.183 -3.734 1.00 0.00 C ATOM 192 O THR A 14 -4.999 5.066 -2.883 1.00 0.00 O ATOM 193 CB THR A 14 -6.593 2.372 -2.873 1.00 0.00 C ATOM 194 OG1 THR A 14 -6.865 2.999 -1.614 1.00 0.00 O ATOM 195 CG2 THR A 14 -6.768 0.868 -2.740 1.00 0.00 C ATOM 0 H THR A 14 -4.584 2.374 -1.349 1.00 0.00 H new ATOM 0 HA THR A 14 -4.906 2.097 -4.191 1.00 0.00 H new ATOM 0 HB THR A 14 -7.292 2.741 -3.623 1.00 0.00 H new ATOM 0 HG1 THR A 14 -7.656 2.587 -1.207 1.00 0.00 H new ATOM 0 HG21 THR A 14 -7.785 0.647 -2.416 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.584 0.394 -3.704 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.061 0.483 -2.005 1.00 0.00 H new ATOM 203 N ALA A 15 -5.177 4.439 -5.037 1.00 0.00 N ATOM 204 CA ALA A 15 -5.127 5.800 -5.555 1.00 0.00 C ATOM 205 C ALA A 15 -6.426 6.551 -5.283 1.00 0.00 C ATOM 206 O ALA A 15 -6.662 7.621 -5.846 1.00 0.00 O ATOM 207 CB ALA A 15 -4.830 5.785 -7.047 1.00 0.00 C ATOM 0 H ALA A 15 -5.269 3.719 -5.754 1.00 0.00 H new ATOM 0 HA ALA A 15 -4.325 6.324 -5.036 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -4.795 6.808 -7.421 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -3.869 5.302 -7.222 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -5.613 5.234 -7.568 1.00 0.00 H new ATOM 213 N ASP A 16 -7.269 5.991 -4.420 1.00 0.00 N ATOM 214 CA ASP A 16 -8.541 6.621 -4.085 1.00 0.00 C ATOM 215 C ASP A 16 -8.990 6.248 -2.675 1.00 0.00 C ATOM 216 O ASP A 16 -10.139 6.484 -2.299 1.00 0.00 O ATOM 217 CB ASP A 16 -9.615 6.221 -5.099 1.00 0.00 C ATOM 218 CG ASP A 16 -9.810 4.719 -5.172 1.00 0.00 C ATOM 219 OD1 ASP A 16 -10.628 4.188 -4.392 1.00 0.00 O ATOM 220 OD2 ASP A 16 -9.144 4.075 -6.010 1.00 0.00 O ATOM 0 H ASP A 16 -7.095 5.107 -3.942 1.00 0.00 H new ATOM 0 HA ASP A 16 -8.398 7.701 -4.121 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -10.559 6.695 -4.830 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.339 6.597 -6.084 1.00 0.00 H new ATOM 225 N GLY A 17 -8.081 5.665 -1.898 1.00 0.00 N ATOM 226 CA GLY A 17 -8.416 5.274 -0.539 1.00 0.00 C ATOM 227 C GLY A 17 -7.225 5.325 0.399 1.00 0.00 C ATOM 228 O GLY A 17 -6.716 6.401 0.711 1.00 0.00 O ATOM 0 H GLY A 17 -7.124 5.457 -2.183 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -9.199 5.930 -0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.823 4.263 -0.547 1.00 0.00 H new ATOM 232 N ARG A 18 -6.784 4.155 0.852 1.00 0.00 N ATOM 233 CA ARG A 18 -5.648 4.064 1.765 1.00 0.00 C ATOM 234 C ARG A 18 -4.934 2.723 1.604 1.00 0.00 C ATOM 235 O ARG A 18 -4.951 2.131 0.526 1.00 0.00 O ATOM 236 CB ARG A 18 -6.116 4.244 3.213 1.00 0.00 C ATOM 237 CG ARG A 18 -7.158 3.227 3.651 1.00 0.00 C ATOM 238 CD ARG A 18 -8.411 3.906 4.179 1.00 0.00 C ATOM 239 NE ARG A 18 -9.439 4.034 3.150 1.00 0.00 N ATOM 240 CZ ARG A 18 -10.462 3.194 3.020 1.00 0.00 C ATOM 241 NH1 ARG A 18 -10.594 2.172 3.854 1.00 0.00 N ATOM 242 NH2 ARG A 18 -11.353 3.378 2.055 1.00 0.00 N ATOM 0 H ARG A 18 -7.196 3.256 0.602 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.945 4.860 1.520 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.253 4.175 3.875 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -6.528 5.246 3.330 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.418 2.585 2.809 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.738 2.584 4.424 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.807 3.334 5.018 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -8.154 4.894 4.560 1.00 0.00 H new ATOM 0 HE ARG A 18 -9.369 4.812 2.494 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -9.910 2.029 4.597 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -11.379 1.529 3.752 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -11.254 4.164 1.412 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -12.137 2.734 1.956 1.00 0.00 H new ATOM 256 N CYS A 19 -4.310 2.246 2.679 1.00 0.00 N ATOM 257 CA CYS A 19 -3.601 0.973 2.642 1.00 0.00 C ATOM 258 C CYS A 19 -4.584 -0.186 2.756 1.00 0.00 C ATOM 259 O CYS A 19 -4.754 -0.768 3.828 1.00 0.00 O ATOM 260 CB CYS A 19 -2.571 0.896 3.772 1.00 0.00 C ATOM 261 SG CYS A 19 -0.990 1.724 3.402 1.00 0.00 S ATOM 0 H CYS A 19 -4.282 2.721 3.581 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.079 0.902 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.000 1.341 4.670 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -2.375 -0.152 3.998 1.00 0.00 H new ATOM 266 N LYS A 20 -5.231 -0.514 1.642 1.00 0.00 N ATOM 267 CA LYS A 20 -6.201 -1.602 1.611 1.00 0.00 C ATOM 268 C LYS A 20 -5.598 -2.845 0.963 1.00 0.00 C ATOM 269 O LYS A 20 -4.737 -2.737 0.091 1.00 0.00 O ATOM 270 CB LYS A 20 -7.457 -1.173 0.849 1.00 0.00 C ATOM 271 CG LYS A 20 -8.391 -0.290 1.660 1.00 0.00 C ATOM 272 CD LYS A 20 -9.848 -0.659 1.428 1.00 0.00 C ATOM 273 CE LYS A 20 -10.351 -0.128 0.095 1.00 0.00 C ATOM 274 NZ LYS A 20 -10.841 -1.222 -0.789 1.00 0.00 N ATOM 0 H LYS A 20 -5.100 -0.041 0.748 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.474 -1.844 2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.159 -0.639 -0.054 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.999 -2.063 0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.155 -0.385 2.720 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.232 0.754 1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.959 -1.743 1.454 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -10.460 -0.256 2.236 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.156 0.586 0.269 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.548 0.412 -0.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.175 -0.819 -1.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.066 -1.890 -0.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.624 -1.722 -0.321 1.00 0.00 H new ATOM 288 N PRO A 21 -6.043 -4.045 1.381 1.00 0.00 N ATOM 289 CA PRO A 21 -5.539 -5.310 0.834 1.00 0.00 C ATOM 290 C PRO A 21 -5.511 -5.315 -0.691 1.00 0.00 C ATOM 291 O PRO A 21 -6.521 -5.592 -1.338 1.00 0.00 O ATOM 292 CB PRO A 21 -6.544 -6.340 1.355 1.00 0.00 C ATOM 293 CG PRO A 21 -7.057 -5.755 2.625 1.00 0.00 C ATOM 294 CD PRO A 21 -7.070 -4.263 2.421 1.00 0.00 C ATOM 0 HA PRO A 21 -4.510 -5.505 1.135 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -7.350 -6.504 0.640 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.069 -7.306 1.527 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -8.057 -6.127 2.850 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -6.419 -6.028 3.466 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -8.050 -3.911 2.097 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.828 -3.731 3.341 1.00 0.00 H new ATOM 302 N THR A 22 -4.342 -5.008 -1.254 1.00 0.00 N ATOM 303 CA THR A 22 -4.159 -4.970 -2.702 1.00 0.00 C ATOM 304 C THR A 22 -5.049 -3.915 -3.353 1.00 0.00 C ATOM 305 O THR A 22 -6.277 -3.983 -3.276 1.00 0.00 O ATOM 306 CB THR A 22 -4.439 -6.340 -3.351 1.00 0.00 C ATOM 307 OG1 THR A 22 -4.536 -7.355 -2.346 1.00 0.00 O ATOM 308 CG2 THR A 22 -3.337 -6.701 -4.335 1.00 0.00 C ATOM 0 H THR A 22 -3.502 -4.780 -0.722 1.00 0.00 H new ATOM 0 HA THR A 22 -3.115 -4.708 -2.871 1.00 0.00 H new ATOM 0 HB THR A 22 -5.385 -6.275 -3.888 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.715 -8.220 -2.771 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.552 -7.671 -4.783 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.285 -5.944 -5.117 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.382 -6.747 -3.811 1.00 0.00 H new ATOM 316 N PHE A 23 -4.417 -2.937 -3.995 1.00 0.00 N ATOM 317 CA PHE A 23 -5.136 -1.857 -4.668 1.00 0.00 C ATOM 318 C PHE A 23 -6.181 -2.409 -5.634 1.00 0.00 C ATOM 319 O PHE A 23 -7.182 -1.705 -5.887 1.00 0.00 O ATOM 320 CB PHE A 23 -4.152 -0.957 -5.422 1.00 0.00 C ATOM 321 CG PHE A 23 -3.598 -1.576 -6.677 1.00 0.00 C ATOM 322 CD1 PHE A 23 -2.791 -2.703 -6.615 1.00 0.00 C ATOM 323 CD2 PHE A 23 -3.886 -1.030 -7.918 1.00 0.00 C ATOM 324 CE1 PHE A 23 -2.284 -3.272 -7.767 1.00 0.00 C ATOM 325 CE2 PHE A 23 -3.380 -1.596 -9.072 1.00 0.00 C ATOM 326 CZ PHE A 23 -2.578 -2.718 -8.998 1.00 0.00 C ATOM 327 OXT PHE A 23 -5.989 -3.540 -6.129 1.00 0.00 O ATOM 0 H PHE A 23 -3.402 -2.869 -4.064 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.651 -1.270 -3.907 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -4.653 -0.024 -5.679 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -3.325 -0.703 -4.758 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -2.557 -3.140 -5.656 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -4.513 -0.153 -7.983 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -1.658 -4.150 -7.705 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -3.612 -1.161 -10.033 1.00 0.00 H new ATOM 0 HZ PHE A 23 -2.182 -3.161 -9.900 1.00 0.00 H new TER 337 PHE A 23