USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 189 hydrogens (2 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 ALA N :NH3+ -118:sc= 0.109 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.086) USER MOD Single : A 17 ASN : amide:sc= 0.205 K(o=0.2,f=-3.1!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.179 -2.815 -15.959 1.00 0.00 N ATOM 2 CA ALA A 1 -0.753 -2.529 -14.838 1.00 0.00 C ATOM 3 C ALA A 1 -1.069 -1.040 -14.755 1.00 0.00 C ATOM 4 O ALA A 1 -0.493 -0.232 -15.483 1.00 0.00 O ATOM 5 CB ALA A 1 -0.163 -3.017 -13.524 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.286 -3.443 -16.646 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.442 -1.925 -16.427 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.034 -3.278 -15.590 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.684 -3.063 -15.027 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.856 -2.801 -12.711 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.008 -4.092 -13.579 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.783 -2.508 -13.339 1.00 0.00 H new ATOM 13 N LYS A 2 -1.988 -0.684 -13.863 1.00 0.00 N ATOM 14 CA LYS A 2 -2.380 0.709 -13.685 1.00 0.00 C ATOM 15 C LYS A 2 -1.685 1.321 -12.472 1.00 0.00 C ATOM 16 O LYS A 2 -2.332 1.895 -11.596 1.00 0.00 O ATOM 17 CB LYS A 2 -3.900 0.821 -13.534 1.00 0.00 C ATOM 18 CG LYS A 2 -4.448 0.100 -12.314 1.00 0.00 C ATOM 19 CD LYS A 2 -5.928 -0.212 -12.468 1.00 0.00 C ATOM 20 CE LYS A 2 -6.794 0.890 -11.879 1.00 0.00 C ATOM 21 NZ LYS A 2 -8.232 0.504 -11.836 1.00 0.00 N ATOM 0 H LYS A 2 -2.475 -1.341 -13.253 1.00 0.00 H new ATOM 0 HA LYS A 2 -2.072 1.262 -14.572 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -4.174 1.874 -13.476 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -4.376 0.417 -14.428 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -3.894 -0.826 -12.158 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.295 0.716 -11.427 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -6.166 -0.338 -13.524 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.155 -1.157 -11.975 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -6.450 1.122 -10.871 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -6.679 1.798 -12.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -8.788 1.282 -11.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.568 0.307 -12.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.346 -0.347 -11.249 1.00 0.00 H new ATOM 35 N LYS A 3 -0.358 1.193 -12.433 1.00 0.00 N ATOM 36 CA LYS A 3 0.451 1.731 -11.336 1.00 0.00 C ATOM 37 C LYS A 3 -0.221 1.545 -9.988 1.00 0.00 C ATOM 38 O LYS A 3 -0.122 2.400 -9.108 1.00 0.00 O ATOM 39 CB LYS A 3 0.768 3.210 -11.574 1.00 0.00 C ATOM 40 CG LYS A 3 -0.446 4.122 -11.493 1.00 0.00 C ATOM 41 CD LYS A 3 -0.120 5.526 -11.976 1.00 0.00 C ATOM 42 CE LYS A 3 -0.551 5.730 -13.420 1.00 0.00 C ATOM 43 NZ LYS A 3 -1.995 6.076 -13.525 1.00 0.00 N ATOM 0 H LYS A 3 0.184 0.717 -13.155 1.00 0.00 H new ATOM 0 HA LYS A 3 1.384 1.167 -11.317 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.505 3.536 -10.840 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.227 3.319 -12.556 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.255 3.708 -12.095 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.803 4.164 -10.464 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.619 6.256 -11.339 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.952 5.704 -11.886 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.046 6.524 -13.868 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.353 4.822 -13.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -2.249 6.207 -14.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.567 5.307 -13.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -2.180 6.956 -13.003 1.00 0.00 H new ATOM 57 N VAL A 4 -0.846 0.389 -9.808 1.00 0.00 N ATOM 58 CA VAL A 4 -1.463 0.063 -8.531 1.00 0.00 C ATOM 59 C VAL A 4 -0.353 -0.126 -7.506 1.00 0.00 C ATOM 60 O VAL A 4 -0.586 -0.218 -6.301 1.00 0.00 O ATOM 61 CB VAL A 4 -2.318 -1.217 -8.610 1.00 0.00 C ATOM 62 CG1 VAL A 4 -3.142 -1.392 -7.344 1.00 0.00 C ATOM 63 CG2 VAL A 4 -3.216 -1.186 -9.836 1.00 0.00 C ATOM 0 H VAL A 4 -0.938 -0.332 -10.523 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.130 0.877 -8.246 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.647 -2.071 -8.700 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.738 -2.301 -7.421 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.476 -1.466 -6.484 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.803 -0.534 -7.219 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -3.812 -2.098 -9.874 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.878 -0.322 -9.780 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.603 -1.115 -10.734 1.00 0.00 H new ATOM 73 N PHE A 5 0.865 -0.167 -8.037 1.00 0.00 N ATOM 74 CA PHE A 5 2.081 -0.325 -7.265 1.00 0.00 C ATOM 75 C PHE A 5 2.133 0.631 -6.085 1.00 0.00 C ATOM 76 O PHE A 5 2.788 0.364 -5.077 1.00 0.00 O ATOM 77 CB PHE A 5 3.272 -0.093 -8.197 1.00 0.00 C ATOM 78 CG PHE A 5 4.599 -0.427 -7.581 1.00 0.00 C ATOM 79 CD1 PHE A 5 4.778 -1.616 -6.891 1.00 0.00 C ATOM 80 CD2 PHE A 5 5.669 0.447 -7.691 1.00 0.00 C ATOM 81 CE1 PHE A 5 5.998 -1.926 -6.322 1.00 0.00 C ATOM 82 CE2 PHE A 5 6.892 0.142 -7.124 1.00 0.00 C ATOM 83 CZ PHE A 5 7.056 -1.047 -6.439 1.00 0.00 C ATOM 0 H PHE A 5 1.032 -0.089 -9.040 1.00 0.00 H new ATOM 0 HA PHE A 5 2.111 -1.333 -6.851 1.00 0.00 H new ATOM 0 HB2 PHE A 5 3.139 -0.693 -9.097 1.00 0.00 H new ATOM 0 HB3 PHE A 5 3.279 0.952 -8.508 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.954 -2.308 -6.797 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.546 1.377 -8.226 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.124 -2.855 -5.786 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.718 0.832 -7.216 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.011 -1.288 -5.996 1.00 0.00 H new ATOM 93 N LYS A 6 1.431 1.736 -6.218 1.00 0.00 N ATOM 94 CA LYS A 6 1.377 2.739 -5.165 1.00 0.00 C ATOM 95 C LYS A 6 0.567 2.218 -3.989 1.00 0.00 C ATOM 96 O LYS A 6 0.947 2.396 -2.832 1.00 0.00 O ATOM 97 CB LYS A 6 0.770 4.042 -5.691 1.00 0.00 C ATOM 98 CG LYS A 6 1.353 5.289 -5.045 1.00 0.00 C ATOM 99 CD LYS A 6 1.772 6.316 -6.087 1.00 0.00 C ATOM 100 CE LYS A 6 2.660 7.392 -5.484 1.00 0.00 C ATOM 101 NZ LYS A 6 3.798 7.740 -6.380 1.00 0.00 N ATOM 0 H LYS A 6 0.885 1.967 -7.048 1.00 0.00 H new ATOM 0 HA LYS A 6 2.394 2.945 -4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.924 4.096 -6.769 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.307 4.025 -5.523 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.616 5.730 -4.374 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.215 5.015 -4.436 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.303 5.817 -6.898 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.885 6.777 -6.522 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.066 8.285 -5.288 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.046 7.049 -4.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.379 8.477 -5.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.380 6.894 -6.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.431 8.092 -7.287 1.00 0.00 H new ATOM 115 N ARG A 7 -0.543 1.555 -4.293 1.00 0.00 N ATOM 116 CA ARG A 7 -1.389 0.989 -3.255 1.00 0.00 C ATOM 117 C ARG A 7 -0.618 -0.070 -2.478 1.00 0.00 C ATOM 118 O ARG A 7 -0.871 -0.296 -1.295 1.00 0.00 O ATOM 119 CB ARG A 7 -2.652 0.381 -3.862 1.00 0.00 C ATOM 120 CG ARG A 7 -3.741 1.402 -4.150 1.00 0.00 C ATOM 121 CD ARG A 7 -4.506 1.058 -5.418 1.00 0.00 C ATOM 122 NE ARG A 7 -5.365 -0.111 -5.239 1.00 0.00 N ATOM 123 CZ ARG A 7 -6.197 -0.568 -6.171 1.00 0.00 C ATOM 124 NH1 ARG A 7 -6.289 0.041 -7.346 1.00 0.00 N ATOM 125 NH2 ARG A 7 -6.941 -1.639 -5.927 1.00 0.00 N ATOM 0 H ARG A 7 -0.875 1.398 -5.245 1.00 0.00 H new ATOM 0 HA ARG A 7 -1.685 1.787 -2.574 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -2.390 -0.130 -4.789 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -3.045 -0.375 -3.182 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.432 1.446 -3.308 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -3.296 2.392 -4.250 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -5.114 1.912 -5.718 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.800 0.869 -6.227 1.00 0.00 H new ATOM 0 HE ARG A 7 -5.324 -0.605 -4.348 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -5.720 0.865 -7.539 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -6.929 -0.315 -8.056 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.875 -2.111 -5.025 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.579 -1.990 -6.641 1.00 0.00 H new ATOM 139 N LEU A 8 0.336 -0.711 -3.152 1.00 0.00 N ATOM 140 CA LEU A 8 1.153 -1.736 -2.522 1.00 0.00 C ATOM 141 C LEU A 8 1.991 -1.132 -1.403 1.00 0.00 C ATOM 142 O LEU A 8 2.167 -1.742 -0.349 1.00 0.00 O ATOM 143 CB LEU A 8 2.060 -2.407 -3.555 1.00 0.00 C ATOM 144 CG LEU A 8 2.659 -3.745 -3.120 1.00 0.00 C ATOM 145 CD1 LEU A 8 1.615 -4.848 -3.200 1.00 0.00 C ATOM 146 CD2 LEU A 8 3.868 -4.089 -3.975 1.00 0.00 C ATOM 0 H LEU A 8 0.559 -0.536 -4.132 1.00 0.00 H new ATOM 0 HA LEU A 8 0.491 -2.490 -2.097 1.00 0.00 H new ATOM 0 HB2 LEU A 8 1.489 -2.563 -4.470 1.00 0.00 H new ATOM 0 HB3 LEU A 8 2.874 -1.724 -3.799 1.00 0.00 H new ATOM 0 HG LEU A 8 2.985 -3.657 -2.084 1.00 0.00 H new ATOM 0 HD11 LEU A 8 2.059 -5.793 -2.887 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.778 -4.605 -2.545 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.258 -4.937 -4.226 1.00 0.00 H new ATOM 0 HD21 LEU A 8 4.282 -5.044 -3.652 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.566 -4.159 -5.020 1.00 0.00 H new ATOM 0 HD23 LEU A 8 4.624 -3.311 -3.867 1.00 0.00 H new ATOM 158 N GLU A 9 2.497 0.078 -1.632 1.00 0.00 N ATOM 159 CA GLU A 9 3.304 0.759 -0.628 1.00 0.00 C ATOM 160 C GLU A 9 2.438 1.156 0.558 1.00 0.00 C ATOM 161 O GLU A 9 2.890 1.142 1.703 1.00 0.00 O ATOM 162 CB GLU A 9 3.979 1.994 -1.227 1.00 0.00 C ATOM 163 CG GLU A 9 5.026 2.617 -0.317 1.00 0.00 C ATOM 164 CD GLU A 9 4.866 4.120 -0.188 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.926 4.814 -1.224 1.00 0.00 O ATOM 166 OE2 GLU A 9 4.681 4.601 0.949 1.00 0.00 O ATOM 0 H GLU A 9 2.363 0.602 -2.497 1.00 0.00 H new ATOM 0 HA GLU A 9 4.080 0.075 -0.285 1.00 0.00 H new ATOM 0 HB2 GLU A 9 4.448 1.719 -2.172 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.217 2.740 -1.454 1.00 0.00 H new ATOM 0 HG2 GLU A 9 4.960 2.162 0.671 1.00 0.00 H new ATOM 0 HG3 GLU A 9 6.019 2.393 -0.705 1.00 0.00 H new ATOM 173 N LYS A 10 1.183 1.491 0.279 1.00 0.00 N ATOM 174 CA LYS A 10 0.249 1.870 1.328 1.00 0.00 C ATOM 175 C LYS A 10 -0.104 0.651 2.171 1.00 0.00 C ATOM 176 O LYS A 10 -0.378 0.766 3.365 1.00 0.00 O ATOM 177 CB LYS A 10 -1.016 2.486 0.724 1.00 0.00 C ATOM 178 CG LYS A 10 -1.173 3.968 1.026 1.00 0.00 C ATOM 179 CD LYS A 10 -2.451 4.252 1.799 1.00 0.00 C ATOM 180 CE LYS A 10 -2.616 5.738 2.076 1.00 0.00 C ATOM 181 NZ LYS A 10 -3.761 6.009 2.989 1.00 0.00 N ATOM 0 H LYS A 10 0.792 1.507 -0.663 1.00 0.00 H new ATOM 0 HA LYS A 10 0.721 2.617 1.966 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.000 2.343 -0.356 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.887 1.952 1.103 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.315 4.315 1.602 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.180 4.531 0.093 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.308 3.889 1.232 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.437 3.704 2.741 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.699 6.129 2.517 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.768 6.268 1.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -3.840 7.033 3.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.640 5.659 2.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.604 5.524 3.896 1.00 0.00 H new ATOM 195 N LEU A 11 -0.081 -0.520 1.540 1.00 0.00 N ATOM 196 CA LEU A 11 -0.382 -1.762 2.234 1.00 0.00 C ATOM 197 C LEU A 11 0.694 -2.059 3.269 1.00 0.00 C ATOM 198 O LEU A 11 0.410 -2.604 4.336 1.00 0.00 O ATOM 199 CB LEU A 11 -0.492 -2.918 1.237 1.00 0.00 C ATOM 200 CG LEU A 11 -1.627 -3.905 1.514 1.00 0.00 C ATOM 201 CD1 LEU A 11 -2.118 -4.531 0.218 1.00 0.00 C ATOM 202 CD2 LEU A 11 -1.170 -4.979 2.490 1.00 0.00 C ATOM 0 H LEU A 11 0.143 -0.632 0.551 1.00 0.00 H new ATOM 0 HA LEU A 11 -1.339 -1.652 2.744 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.626 -2.504 0.238 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.451 -3.464 1.232 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.456 -3.361 1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.925 -5.230 0.435 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.484 -3.749 -0.448 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -1.297 -5.063 -0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.989 -5.673 2.677 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.325 -5.521 2.065 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -0.868 -4.513 3.428 1.00 0.00 H new ATOM 214 N PHE A 12 1.932 -1.685 2.952 1.00 0.00 N ATOM 215 CA PHE A 12 3.044 -1.902 3.866 1.00 0.00 C ATOM 216 C PHE A 12 2.845 -1.090 5.137 1.00 0.00 C ATOM 217 O PHE A 12 3.171 -1.543 6.234 1.00 0.00 O ATOM 218 CB PHE A 12 4.366 -1.524 3.197 1.00 0.00 C ATOM 219 CG PHE A 12 5.576 -2.064 3.904 1.00 0.00 C ATOM 220 CD1 PHE A 12 6.020 -1.489 5.084 1.00 0.00 C ATOM 221 CD2 PHE A 12 6.270 -3.147 3.388 1.00 0.00 C ATOM 222 CE1 PHE A 12 7.134 -1.983 5.735 1.00 0.00 C ATOM 223 CE2 PHE A 12 7.384 -3.646 4.035 1.00 0.00 C ATOM 224 CZ PHE A 12 7.817 -3.063 5.210 1.00 0.00 C ATOM 0 H PHE A 12 2.186 -1.233 2.074 1.00 0.00 H new ATOM 0 HA PHE A 12 3.078 -2.960 4.127 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.362 -1.891 2.171 1.00 0.00 H new ATOM 0 HB3 PHE A 12 4.440 -0.438 3.147 1.00 0.00 H new ATOM 0 HD1 PHE A 12 5.489 -0.645 5.499 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.936 -3.606 2.469 1.00 0.00 H new ATOM 0 HE1 PHE A 12 7.471 -1.525 6.653 1.00 0.00 H new ATOM 0 HE2 PHE A 12 7.916 -4.491 3.623 1.00 0.00 H new ATOM 0 HZ PHE A 12 8.688 -3.451 5.717 1.00 0.00 H new ATOM 234 N SER A 13 2.289 0.109 4.985 1.00 0.00 N ATOM 235 CA SER A 13 2.030 0.972 6.129 1.00 0.00 C ATOM 236 C SER A 13 0.910 0.398 6.986 1.00 0.00 C ATOM 237 O SER A 13 0.753 0.763 8.151 1.00 0.00 O ATOM 238 CB SER A 13 1.671 2.386 5.666 1.00 0.00 C ATOM 239 OG SER A 13 2.740 2.975 4.947 1.00 0.00 O ATOM 0 H SER A 13 2.011 0.502 4.085 1.00 0.00 H new ATOM 0 HA SER A 13 2.937 1.024 6.731 1.00 0.00 H new ATOM 0 HB2 SER A 13 0.782 2.351 5.037 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.426 3.004 6.530 1.00 0.00 H new ATOM 0 HG SER A 13 2.484 3.877 4.661 1.00 0.00 H new ATOM 245 N LYS A 14 0.147 -0.516 6.402 1.00 0.00 N ATOM 246 CA LYS A 14 -0.949 -1.162 7.110 1.00 0.00 C ATOM 247 C LYS A 14 -0.433 -2.332 7.938 1.00 0.00 C ATOM 248 O LYS A 14 -1.101 -2.800 8.860 1.00 0.00 O ATOM 249 CB LYS A 14 -2.015 -1.642 6.123 1.00 0.00 C ATOM 250 CG LYS A 14 -3.276 -2.163 6.793 1.00 0.00 C ATOM 251 CD LYS A 14 -4.372 -2.442 5.778 1.00 0.00 C ATOM 252 CE LYS A 14 -5.275 -1.234 5.588 1.00 0.00 C ATOM 253 NZ LYS A 14 -6.099 -1.345 4.353 1.00 0.00 N ATOM 0 H LYS A 14 0.267 -0.827 5.438 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.400 -0.432 7.782 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.280 -0.819 5.459 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.592 -2.430 5.500 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.047 -3.076 7.342 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.630 -1.433 7.521 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.924 -2.717 4.823 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.967 -3.294 6.108 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.930 -1.131 6.453 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.667 -0.331 5.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -6.701 -0.502 4.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.475 -1.418 3.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.698 -2.193 4.411 1.00 0.00 H new ATOM 267 N ILE A 15 0.766 -2.792 7.605 1.00 0.00 N ATOM 268 CA ILE A 15 1.388 -3.900 8.317 1.00 0.00 C ATOM 269 C ILE A 15 2.113 -3.402 9.563 1.00 0.00 C ATOM 270 O ILE A 15 2.220 -4.118 10.558 1.00 0.00 O ATOM 271 CB ILE A 15 2.388 -4.656 7.422 1.00 0.00 C ATOM 272 CG1 ILE A 15 1.741 -5.011 6.082 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.887 -5.910 8.125 1.00 0.00 C ATOM 274 CD1 ILE A 15 2.742 -5.324 4.992 1.00 0.00 C ATOM 0 H ILE A 15 1.329 -2.413 6.843 1.00 0.00 H new ATOM 0 HA ILE A 15 0.589 -4.583 8.607 1.00 0.00 H new ATOM 0 HB ILE A 15 3.242 -4.007 7.230 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.086 -5.871 6.221 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.113 -4.181 5.760 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.593 -6.433 7.479 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.383 -5.633 9.055 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.043 -6.564 8.345 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.213 -5.567 4.071 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.382 -4.457 4.825 1.00 0.00 H new ATOM 0 HD13 ILE A 15 3.354 -6.174 5.293 1.00 0.00 H new ATOM 286 N GLN A 16 2.608 -2.168 9.500 1.00 0.00 N ATOM 287 CA GLN A 16 3.320 -1.575 10.625 1.00 0.00 C ATOM 288 C GLN A 16 2.369 -1.308 11.788 1.00 0.00 C ATOM 289 O GLN A 16 2.505 -1.893 12.862 1.00 0.00 O ATOM 290 CB GLN A 16 4.004 -0.275 10.194 1.00 0.00 C ATOM 291 CG GLN A 16 5.516 -0.303 10.352 1.00 0.00 C ATOM 292 CD GLN A 16 5.959 -0.014 11.772 1.00 0.00 C ATOM 293 OE1 GLN A 16 5.823 -0.854 12.661 1.00 0.00 O ATOM 294 NE2 GLN A 16 6.494 1.182 11.992 1.00 0.00 N ATOM 0 H GLN A 16 2.529 -1.562 8.683 1.00 0.00 H new ATOM 0 HA GLN A 16 4.081 -2.281 10.958 1.00 0.00 H new ATOM 0 HB2 GLN A 16 3.759 -0.074 9.151 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.601 0.550 10.781 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.891 -1.281 10.050 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.961 0.430 9.680 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.587 1.848 11.225 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.811 1.434 12.928 1.00 0.00 H new ATOM 303 N ASN A 17 1.404 -0.421 11.565 1.00 0.00 N ATOM 304 CA ASN A 17 0.429 -0.078 12.593 1.00 0.00 C ATOM 305 C ASN A 17 -0.840 -0.910 12.438 1.00 0.00 C ATOM 306 O ASN A 17 -0.961 -1.707 11.507 1.00 0.00 O ATOM 307 CB ASN A 17 0.089 1.413 12.527 1.00 0.00 C ATOM 308 CG ASN A 17 0.068 2.061 13.897 1.00 0.00 C ATOM 309 OD1 ASN A 17 -0.837 1.822 14.696 1.00 0.00 O ATOM 310 ND2 ASN A 17 1.069 2.888 14.175 1.00 0.00 N ATOM 0 H ASN A 17 1.277 0.073 10.682 1.00 0.00 H new ATOM 0 HA ASN A 17 0.870 -0.299 13.565 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.819 1.922 11.898 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -0.884 1.541 12.053 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.109 3.354 15.081 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.798 3.057 13.482 1.00 0.00 H new ATOM 317 N ASP A 18 -1.783 -0.720 13.354 1.00 0.00 N ATOM 318 CA ASP A 18 -3.043 -1.453 13.318 1.00 0.00 C ATOM 319 C ASP A 18 -4.108 -0.667 12.560 1.00 0.00 C ATOM 320 O ASP A 18 -4.619 -1.122 11.537 1.00 0.00 O ATOM 321 CB ASP A 18 -3.527 -1.749 14.739 1.00 0.00 C ATOM 322 CG ASP A 18 -4.182 -3.111 14.854 1.00 0.00 C ATOM 323 OD1 ASP A 18 -3.748 -4.041 14.142 1.00 0.00 O ATOM 324 OD2 ASP A 18 -5.129 -3.249 15.657 1.00 0.00 O ATOM 0 H ASP A 18 -1.699 -0.064 14.131 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.871 -2.395 12.797 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -2.682 -1.696 15.426 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.236 -0.981 15.046 1.00 0.00 H new ATOM 329 N LYS A 19 -4.438 0.516 13.070 1.00 0.00 N ATOM 330 CA LYS A 19 -5.442 1.366 12.441 1.00 0.00 C ATOM 331 C LYS A 19 -4.828 2.193 11.316 1.00 0.00 C ATOM 332 O LYS A 19 -5.380 2.278 10.219 1.00 0.00 O ATOM 333 CB LYS A 19 -6.083 2.288 13.483 1.00 0.00 C ATOM 334 CG LYS A 19 -7.591 2.126 13.591 1.00 0.00 C ATOM 335 CD LYS A 19 -8.001 1.593 14.956 1.00 0.00 C ATOM 336 CE LYS A 19 -9.335 2.170 15.402 1.00 0.00 C ATOM 337 NZ LYS A 19 -9.659 1.799 16.807 1.00 0.00 N ATOM 0 H LYS A 19 -4.025 0.907 13.917 1.00 0.00 H new ATOM 0 HA LYS A 19 -6.212 0.724 12.013 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.634 2.091 14.456 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.854 3.323 13.230 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.074 3.087 13.415 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.941 1.446 12.814 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -8.068 0.506 14.918 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.233 1.839 15.690 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.310 3.256 15.310 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -10.124 1.812 14.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.576 2.212 17.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.708 0.764 16.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.919 2.162 17.441 1.00 0.00 H new HETATM 351 N NH2 A 20 -3.681 2.803 11.592 1.00 0.00 N TER 354 NH2 A 20