USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 230 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 LYS N :NH3+ -168:sc= -0.0138 (180deg=-0.256) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -153:sc= -0.145 (180deg=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.276 -0.383 -2.219 1.00 64.33 N ATOM 2 CA LYS A 1 3.461 0.886 -2.913 1.00 31.11 C ATOM 3 C LYS A 1 2.368 1.101 -3.955 1.00 34.43 C ATOM 4 O LYS A 1 2.014 2.236 -4.275 1.00 25.15 O ATOM 5 CB LYS A 1 4.835 0.929 -3.584 1.00 64.43 C ATOM 6 CG LYS A 1 5.954 1.363 -2.653 1.00 51.21 C ATOM 7 CD LYS A 1 7.088 2.028 -3.416 1.00 14.33 C ATOM 8 CE LYS A 1 7.897 2.951 -2.518 1.00 25.24 C ATOM 9 NZ LYS A 1 7.319 4.322 -2.466 1.00 4.22 N ATOM 0 H1 LYS A 1 3.899 -0.418 -1.387 1.00 64.33 H new ATOM 0 H2 LYS A 1 2.286 -0.471 -1.914 1.00 64.33 H new ATOM 0 H3 LYS A 1 3.511 -1.167 -2.860 1.00 64.33 H new ATOM 0 HA LYS A 1 3.398 1.686 -2.176 1.00 31.11 H new ATOM 0 HB2 LYS A 1 5.067 -0.059 -3.981 1.00 64.43 H new ATOM 0 HB3 LYS A 1 4.794 1.612 -4.432 1.00 64.43 H new ATOM 0 HG2 LYS A 1 5.561 2.055 -1.908 1.00 51.21 H new ATOM 0 HG3 LYS A 1 6.336 0.497 -2.113 1.00 51.21 H new ATOM 0 HD2 LYS A 1 7.741 1.264 -3.838 1.00 14.33 H new ATOM 0 HD3 LYS A 1 6.681 2.597 -4.252 1.00 14.33 H new ATOM 0 HE2 LYS A 1 7.936 2.535 -1.511 1.00 25.24 H new ATOM 0 HE3 LYS A 1 8.923 3.003 -2.881 1.00 25.24 H new ATOM 0 HZ1 LYS A 1 7.899 4.920 -1.844 1.00 4.22 H new ATOM 0 HZ2 LYS A 1 7.305 4.729 -3.423 1.00 4.22 H new ATOM 0 HZ3 LYS A 1 6.349 4.276 -2.095 1.00 4.22 H new ATOM 23 N LYS A 2 1.834 0.003 -4.480 1.00 52.22 N ATOM 24 CA LYS A 2 0.778 0.070 -5.484 1.00 4.30 C ATOM 25 C LYS A 2 1.274 0.763 -6.749 1.00 41.32 C ATOM 26 O LYS A 2 1.320 1.992 -6.819 1.00 2.23 O ATOM 27 CB LYS A 2 -0.438 0.813 -4.926 1.00 61.11 C ATOM 28 CG LYS A 2 -0.901 0.293 -3.576 1.00 54.03 C ATOM 29 CD LYS A 2 -0.793 1.361 -2.501 1.00 34.34 C ATOM 30 CE LYS A 2 -2.138 2.017 -2.230 1.00 54.51 C ATOM 31 NZ LYS A 2 -2.338 2.297 -0.781 1.00 42.01 N ATOM 0 H LYS A 2 2.115 -0.944 -4.227 1.00 52.22 H new ATOM 0 HA LYS A 2 0.488 -0.949 -5.739 1.00 4.30 H new ATOM 0 HB2 LYS A 2 -0.196 1.872 -4.835 1.00 61.11 H new ATOM 0 HB3 LYS A 2 -1.260 0.734 -5.638 1.00 61.11 H new ATOM 0 HG2 LYS A 2 -1.934 -0.046 -3.651 1.00 54.03 H new ATOM 0 HG3 LYS A 2 -0.301 -0.572 -3.293 1.00 54.03 H new ATOM 0 HD2 LYS A 2 -0.412 0.916 -1.582 1.00 34.34 H new ATOM 0 HD3 LYS A 2 -0.073 2.119 -2.810 1.00 34.34 H new ATOM 0 HE2 LYS A 2 -2.208 2.948 -2.793 1.00 54.51 H new ATOM 0 HE3 LYS A 2 -2.937 1.368 -2.588 1.00 54.51 H new ATOM 0 HZ1 LYS A 2 -3.266 2.744 -0.639 1.00 42.01 H new ATOM 0 HZ2 LYS A 2 -2.297 1.406 -0.246 1.00 42.01 H new ATOM 0 HZ3 LYS A 2 -1.590 2.937 -0.445 1.00 42.01 H new ATOM 45 N LEU A 3 1.642 -0.031 -7.748 1.00 25.52 N ATOM 46 CA LEU A 3 2.133 0.506 -9.012 1.00 64.11 C ATOM 47 C LEU A 3 1.508 -0.227 -10.195 1.00 24.23 C ATOM 48 O LEU A 3 0.618 0.298 -10.863 1.00 44.14 O ATOM 49 CB LEU A 3 3.658 0.397 -9.078 1.00 32.23 C ATOM 50 CG LEU A 3 4.287 -0.724 -8.249 1.00 52.11 C ATOM 51 CD1 LEU A 3 5.484 -1.317 -8.975 1.00 60.13 C ATOM 52 CD2 LEU A 3 4.695 -0.208 -6.877 1.00 11.01 C ATOM 0 H LEU A 3 1.610 -1.050 -7.707 1.00 25.52 H new ATOM 0 HA LEU A 3 1.847 1.556 -9.067 1.00 64.11 H new ATOM 0 HB2 LEU A 3 3.948 0.258 -10.120 1.00 32.23 H new ATOM 0 HB3 LEU A 3 4.085 1.346 -8.752 1.00 32.23 H new ATOM 0 HG LEU A 3 3.544 -1.510 -8.113 1.00 52.11 H new ATOM 0 HD11 LEU A 3 5.919 -2.113 -8.370 1.00 60.13 H new ATOM 0 HD12 LEU A 3 5.163 -1.724 -9.934 1.00 60.13 H new ATOM 0 HD13 LEU A 3 6.230 -0.540 -9.142 1.00 60.13 H new ATOM 0 HD21 LEU A 3 5.141 -1.019 -6.301 1.00 11.01 H new ATOM 0 HD22 LEU A 3 5.421 0.597 -6.992 1.00 11.01 H new ATOM 0 HD23 LEU A 3 3.816 0.168 -6.354 1.00 11.01 H new ATOM 64 N SER A 4 1.979 -1.445 -10.445 1.00 41.35 N ATOM 65 CA SER A 4 1.468 -2.250 -11.548 1.00 55.13 C ATOM 66 C SER A 4 -0.046 -2.412 -11.446 1.00 30.31 C ATOM 67 O SER A 4 -0.733 -2.574 -12.455 1.00 33.43 O ATOM 68 CB SER A 4 2.140 -3.624 -11.559 1.00 72.11 C ATOM 69 OG SER A 4 3.362 -3.588 -12.275 1.00 61.31 O ATOM 0 H SER A 4 2.713 -1.895 -9.899 1.00 41.35 H new ATOM 0 HA SER A 4 1.699 -1.734 -12.480 1.00 55.13 H new ATOM 0 HB2 SER A 4 2.324 -3.951 -10.535 1.00 72.11 H new ATOM 0 HB3 SER A 4 1.471 -4.356 -12.012 1.00 72.11 H new ATOM 0 HG SER A 4 3.773 -4.478 -12.266 1.00 61.31 H new ATOM 75 N ILE A 5 -0.558 -2.368 -10.221 1.00 1.34 N ATOM 76 CA ILE A 5 -1.989 -2.509 -9.986 1.00 15.34 C ATOM 77 C ILE A 5 -2.773 -1.403 -10.685 1.00 61.44 C ATOM 78 O ILE A 5 -3.941 -1.580 -11.032 1.00 13.24 O ATOM 79 CB ILE A 5 -2.318 -2.482 -8.481 1.00 74.23 C ATOM 80 CG1 ILE A 5 -3.759 -2.940 -8.244 1.00 0.21 C ATOM 81 CG2 ILE A 5 -2.100 -1.087 -7.916 1.00 11.21 C ATOM 82 CD1 ILE A 5 -3.967 -4.422 -8.467 1.00 2.55 C ATOM 0 H ILE A 5 -0.003 -2.236 -9.376 1.00 1.34 H new ATOM 0 HA ILE A 5 -2.282 -3.475 -10.397 1.00 15.34 H new ATOM 0 HB ILE A 5 -1.648 -3.170 -7.965 1.00 74.23 H new ATOM 0 HG12 ILE A 5 -4.048 -2.691 -7.223 1.00 0.21 H new ATOM 0 HG13 ILE A 5 -4.422 -2.385 -8.907 1.00 0.21 H new ATOM 0 HG21 ILE A 5 -2.337 -1.084 -6.852 1.00 11.21 H new ATOM 0 HG22 ILE A 5 -1.059 -0.796 -8.057 1.00 11.21 H new ATOM 0 HG23 ILE A 5 -2.748 -0.379 -8.434 1.00 11.21 H new ATOM 0 HD11 ILE A 5 -5.011 -4.675 -8.281 1.00 2.55 H new ATOM 0 HD12 ILE A 5 -3.710 -4.675 -9.496 1.00 2.55 H new ATOM 0 HD13 ILE A 5 -3.330 -4.985 -7.785 1.00 2.55 H new ATOM 94 N TYR A 6 -2.122 -0.264 -10.892 1.00 64.32 N ATOM 95 CA TYR A 6 -2.757 0.871 -11.551 1.00 31.24 C ATOM 96 C TYR A 6 -2.067 1.189 -12.874 1.00 15.33 C ATOM 97 O TYR A 6 -2.372 2.192 -13.518 1.00 44.33 O ATOM 98 CB TYR A 6 -2.727 2.098 -10.639 1.00 12.54 C ATOM 99 CG TYR A 6 -4.040 2.848 -10.589 1.00 25.23 C ATOM 100 CD1 TYR A 6 -5.115 2.357 -9.860 1.00 34.23 C ATOM 101 CD2 TYR A 6 -4.203 4.048 -11.270 1.00 60.21 C ATOM 102 CE1 TYR A 6 -6.316 3.038 -9.812 1.00 73.11 C ATOM 103 CE2 TYR A 6 -5.400 4.736 -11.227 1.00 2.41 C ATOM 104 CZ TYR A 6 -6.454 4.227 -10.497 1.00 44.20 C ATOM 105 OH TYR A 6 -7.648 4.909 -10.451 1.00 2.31 O ATOM 0 H TYR A 6 -1.154 -0.102 -10.613 1.00 64.32 H new ATOM 0 HA TYR A 6 -3.794 0.605 -11.758 1.00 31.24 H new ATOM 0 HB2 TYR A 6 -2.459 1.784 -9.630 1.00 12.54 H new ATOM 0 HB3 TYR A 6 -1.944 2.775 -10.981 1.00 12.54 H new ATOM 0 HD1 TYR A 6 -5.010 1.427 -9.321 1.00 34.23 H new ATOM 0 HD2 TYR A 6 -3.380 4.450 -11.843 1.00 60.21 H new ATOM 0 HE1 TYR A 6 -7.142 2.641 -9.241 1.00 73.11 H new ATOM 0 HE2 TYR A 6 -5.510 5.668 -11.762 1.00 2.41 H new ATOM 0 HH TYR A 6 -7.578 5.727 -10.986 1.00 2.31 H new ATOM 115 N GLU A 7 -1.137 0.327 -13.271 1.00 73.23 N ATOM 116 CA GLU A 7 -0.404 0.516 -14.517 1.00 61.14 C ATOM 117 C GLU A 7 -0.791 -0.546 -15.543 1.00 2.21 C ATOM 118 O GLU A 7 -0.885 -0.265 -16.738 1.00 13.52 O ATOM 119 CB GLU A 7 1.104 0.467 -14.260 1.00 73.12 C ATOM 120 CG GLU A 7 1.778 1.826 -14.334 1.00 42.31 C ATOM 121 CD GLU A 7 1.522 2.672 -13.102 1.00 41.40 C ATOM 122 OE1 GLU A 7 2.191 2.442 -12.073 1.00 63.45 O ATOM 123 OE2 GLU A 7 0.652 3.566 -13.167 1.00 71.03 O ATOM 0 H GLU A 7 -0.873 -0.508 -12.748 1.00 73.23 H new ATOM 0 HA GLU A 7 -0.666 1.495 -14.917 1.00 61.14 H new ATOM 0 HB2 GLU A 7 1.282 0.035 -13.275 1.00 73.12 H new ATOM 0 HB3 GLU A 7 1.567 -0.199 -14.988 1.00 73.12 H new ATOM 0 HG2 GLU A 7 2.852 1.688 -14.459 1.00 42.31 H new ATOM 0 HG3 GLU A 7 1.420 2.357 -15.216 1.00 42.31 H new ATOM 130 N ARG A 8 -1.013 -1.767 -15.067 1.00 3.30 N ATOM 131 CA ARG A 8 -1.387 -2.871 -15.942 1.00 34.23 C ATOM 132 C ARG A 8 -2.903 -2.946 -16.104 1.00 62.12 C ATOM 133 O ARG A 8 -3.409 -3.605 -17.013 1.00 5.11 O ATOM 134 CB ARG A 8 -0.858 -4.194 -15.384 1.00 44.41 C ATOM 135 CG ARG A 8 -1.642 -4.708 -14.188 1.00 4.22 C ATOM 136 CD ARG A 8 -2.362 -6.007 -14.511 1.00 35.21 C ATOM 137 NE ARG A 8 -2.674 -6.774 -13.308 1.00 24.42 N ATOM 138 CZ ARG A 8 -3.393 -7.891 -13.314 1.00 14.22 C ATOM 139 NH1 ARG A 8 -3.873 -8.368 -14.454 1.00 15.11 N ATOM 140 NH2 ARG A 8 -3.634 -8.533 -12.178 1.00 1.44 N ATOM 0 H ARG A 8 -0.940 -2.016 -14.081 1.00 3.30 H new ATOM 0 HA ARG A 8 -0.942 -2.693 -16.921 1.00 34.23 H new ATOM 0 HB2 ARG A 8 -0.881 -4.946 -16.173 1.00 44.41 H new ATOM 0 HB3 ARG A 8 0.185 -4.066 -15.096 1.00 44.41 H new ATOM 0 HG2 ARG A 8 -0.965 -4.865 -13.348 1.00 4.22 H new ATOM 0 HG3 ARG A 8 -2.367 -3.956 -13.877 1.00 4.22 H new ATOM 0 HD2 ARG A 8 -3.284 -5.786 -15.049 1.00 35.21 H new ATOM 0 HD3 ARG A 8 -1.742 -6.610 -15.174 1.00 35.21 H new ATOM 0 HE ARG A 8 -2.320 -6.433 -12.414 1.00 24.42 H new ATOM 0 HH11 ARG A 8 -3.691 -7.877 -15.329 1.00 15.11 H new ATOM 0 HH12 ARG A 8 -4.425 -9.226 -14.456 1.00 15.11 H new ATOM 0 HH21 ARG A 8 -3.267 -8.169 -11.299 1.00 1.44 H new ATOM 0 HH22 ARG A 8 -4.186 -9.391 -12.184 1.00 1.44 H new ATOM 154 N VAL A 9 -3.622 -2.267 -15.217 1.00 13.34 N ATOM 155 CA VAL A 9 -5.080 -2.255 -15.262 1.00 24.54 C ATOM 156 C VAL A 9 -5.608 -0.867 -15.603 1.00 52.04 C ATOM 157 O VAL A 9 -6.551 -0.725 -16.381 1.00 41.34 O ATOM 158 CB VAL A 9 -5.686 -2.708 -13.920 1.00 0.31 C ATOM 159 CG1 VAL A 9 -7.198 -2.834 -14.033 1.00 24.44 C ATOM 160 CG2 VAL A 9 -5.065 -4.022 -13.471 1.00 3.31 C ATOM 0 H VAL A 9 -3.219 -1.718 -14.458 1.00 13.34 H new ATOM 0 HA VAL A 9 -5.379 -2.955 -16.042 1.00 24.54 H new ATOM 0 HB VAL A 9 -5.463 -1.952 -13.167 1.00 0.31 H new ATOM 0 HG11 VAL A 9 -7.609 -3.155 -13.076 1.00 24.44 H new ATOM 0 HG12 VAL A 9 -7.624 -1.869 -14.306 1.00 24.44 H new ATOM 0 HG13 VAL A 9 -7.446 -3.569 -14.799 1.00 24.44 H new ATOM 0 HG21 VAL A 9 -5.505 -4.327 -12.521 1.00 3.31 H new ATOM 0 HG22 VAL A 9 -5.255 -4.789 -14.222 1.00 3.31 H new ATOM 0 HG23 VAL A 9 -3.990 -3.893 -13.348 1.00 3.31 H new ATOM 170 N ALA A 10 -4.994 0.155 -15.016 1.00 42.05 N ATOM 171 CA ALA A 10 -5.401 1.533 -15.261 1.00 3.23 C ATOM 172 C ALA A 10 -4.514 2.189 -16.314 1.00 20.02 C ATOM 173 O ALA A 10 -4.148 3.359 -16.191 1.00 22.30 O ATOM 174 CB ALA A 10 -5.364 2.332 -13.966 1.00 34.51 C ATOM 0 H ALA A 10 -4.213 0.055 -14.368 1.00 42.05 H new ATOM 0 HA ALA A 10 -6.423 1.522 -15.640 1.00 3.23 H new ATOM 0 HB1 ALA A 10 -5.670 3.359 -14.163 1.00 34.51 H new ATOM 0 HB2 ALA A 10 -6.044 1.883 -13.242 1.00 34.51 H new ATOM 0 HB3 ALA A 10 -4.351 2.326 -13.564 1.00 34.51 H new ATOM 180 N LEU A 11 -4.171 1.429 -17.348 1.00 52.11 N ATOM 181 CA LEU A 11 -3.326 1.937 -18.423 1.00 60.44 C ATOM 182 C LEU A 11 -3.246 0.936 -19.572 1.00 20.44 C ATOM 183 O LEU A 11 -3.177 1.319 -20.740 1.00 21.15 O ATOM 184 CB LEU A 11 -1.922 2.238 -17.896 1.00 51.31 C ATOM 185 CG LEU A 11 -1.357 3.616 -18.243 1.00 65.12 C ATOM 186 CD1 LEU A 11 -1.659 4.612 -17.134 1.00 61.14 C ATOM 187 CD2 LEU A 11 0.142 3.530 -18.491 1.00 64.02 C ATOM 0 H LEU A 11 -4.465 0.459 -17.465 1.00 52.11 H new ATOM 0 HA LEU A 11 -3.772 2.858 -18.798 1.00 60.44 H new ATOM 0 HB2 LEU A 11 -1.933 2.134 -16.811 1.00 51.31 H new ATOM 0 HB3 LEU A 11 -1.240 1.480 -18.282 1.00 51.31 H new ATOM 0 HG LEU A 11 -1.838 3.965 -19.157 1.00 65.12 H new ATOM 0 HD11 LEU A 11 -1.249 5.587 -17.399 1.00 61.14 H new ATOM 0 HD12 LEU A 11 -2.738 4.695 -17.004 1.00 61.14 H new ATOM 0 HD13 LEU A 11 -1.207 4.269 -16.204 1.00 61.14 H new ATOM 0 HD21 LEU A 11 0.528 4.520 -18.737 1.00 64.02 H new ATOM 0 HD22 LEU A 11 0.638 3.159 -17.594 1.00 64.02 H new ATOM 0 HD23 LEU A 11 0.335 2.849 -19.320 1.00 64.02 H new ATOM 199 N PHE A 12 -3.258 -0.349 -19.232 1.00 21.03 N ATOM 200 CA PHE A 12 -3.188 -1.406 -20.234 1.00 40.32 C ATOM 201 C PHE A 12 -4.569 -1.697 -20.815 1.00 3.31 C ATOM 202 O PHE A 12 -4.696 -2.380 -21.830 1.00 21.42 O ATOM 203 CB PHE A 12 -2.601 -2.680 -19.623 1.00 45.41 C ATOM 204 CG PHE A 12 -1.455 -3.249 -20.410 1.00 43.30 C ATOM 205 CD1 PHE A 12 -1.534 -3.367 -21.788 1.00 54.42 C ATOM 206 CD2 PHE A 12 -0.298 -3.666 -19.771 1.00 72.33 C ATOM 207 CE1 PHE A 12 -0.482 -3.890 -22.515 1.00 44.44 C ATOM 208 CE2 PHE A 12 0.758 -4.190 -20.493 1.00 52.42 C ATOM 209 CZ PHE A 12 0.666 -4.303 -21.867 1.00 15.42 C ATOM 0 H PHE A 12 -3.316 -0.683 -18.270 1.00 21.03 H new ATOM 0 HA PHE A 12 -2.538 -1.065 -21.040 1.00 40.32 H new ATOM 0 HB2 PHE A 12 -2.264 -2.465 -18.609 1.00 45.41 H new ATOM 0 HB3 PHE A 12 -3.387 -3.432 -19.545 1.00 45.41 H new ATOM 0 HD1 PHE A 12 -2.429 -3.046 -22.300 1.00 54.42 H new ATOM 0 HD2 PHE A 12 -0.221 -3.581 -18.697 1.00 72.33 H new ATOM 0 HE1 PHE A 12 -0.557 -3.976 -23.589 1.00 44.44 H new ATOM 0 HE2 PHE A 12 1.654 -4.511 -19.983 1.00 52.42 H new ATOM 0 HZ PHE A 12 1.489 -4.713 -22.433 1.00 15.42 H new ATOM 219 N GLY A 13 -5.602 -1.172 -20.162 1.00 25.20 N ATOM 220 CA GLY A 13 -6.959 -1.387 -20.627 1.00 14.22 C ATOM 221 C GLY A 13 -7.789 -0.119 -20.598 1.00 13.31 C ATOM 222 O GLY A 13 -8.989 -0.146 -20.874 1.00 64.44 O ATOM 0 H GLY A 13 -5.523 -0.602 -19.320 1.00 25.20 H new ATOM 0 HA2 GLY A 13 -6.934 -1.778 -21.644 1.00 14.22 H new ATOM 0 HA3 GLY A 13 -7.437 -2.145 -20.006 1.00 14.22 H new ATOM 226 N VAL A 14 -7.151 0.997 -20.261 1.00 4.34 N ATOM 227 CA VAL A 14 -7.838 2.282 -20.196 1.00 24.42 C ATOM 228 C VAL A 14 -7.505 3.145 -21.408 1.00 22.34 C ATOM 229 O VAL A 14 -8.282 4.019 -21.794 1.00 33.34 O ATOM 230 CB VAL A 14 -7.468 3.052 -18.914 1.00 33.41 C ATOM 231 CG1 VAL A 14 -8.160 4.406 -18.886 1.00 41.15 C ATOM 232 CG2 VAL A 14 -7.827 2.236 -17.681 1.00 23.30 C ATOM 0 H VAL A 14 -6.159 1.038 -20.029 1.00 4.34 H new ATOM 0 HA VAL A 14 -8.907 2.069 -20.188 1.00 24.42 H new ATOM 0 HB VAL A 14 -6.391 3.221 -18.910 1.00 33.41 H new ATOM 0 HG11 VAL A 14 -7.887 4.935 -17.973 1.00 41.15 H new ATOM 0 HG12 VAL A 14 -7.850 4.991 -19.752 1.00 41.15 H new ATOM 0 HG13 VAL A 14 -9.240 4.263 -18.913 1.00 41.15 H new ATOM 0 HG21 VAL A 14 -7.559 2.795 -16.784 1.00 23.30 H new ATOM 0 HG22 VAL A 14 -8.898 2.035 -17.677 1.00 23.30 H new ATOM 0 HG23 VAL A 14 -7.281 1.293 -17.697 1.00 23.30 H new ATOM 242 N LEU A 15 -6.345 2.894 -22.005 1.00 20.02 N ATOM 243 CA LEU A 15 -5.908 3.648 -23.175 1.00 32.21 C ATOM 244 C LEU A 15 -6.550 3.101 -24.446 1.00 15.22 C ATOM 245 O LEU A 15 -6.304 3.601 -25.543 1.00 12.25 O ATOM 246 CB LEU A 15 -4.384 3.599 -23.298 1.00 73.50 C ATOM 247 CG LEU A 15 -3.597 3.970 -22.041 1.00 41.00 C ATOM 248 CD1 LEU A 15 -2.131 3.596 -22.199 1.00 53.12 C ATOM 249 CD2 LEU A 15 -3.741 5.455 -21.741 1.00 21.11 C ATOM 0 H LEU A 15 -5.690 2.174 -21.698 1.00 20.02 H new ATOM 0 HA LEU A 15 -6.223 4.684 -23.048 1.00 32.21 H new ATOM 0 HB2 LEU A 15 -4.096 2.592 -23.599 1.00 73.50 H new ATOM 0 HB3 LEU A 15 -4.083 4.270 -24.102 1.00 73.50 H new ATOM 0 HG LEU A 15 -4.005 3.408 -21.201 1.00 41.00 H new ATOM 0 HD11 LEU A 15 -1.587 3.868 -21.295 1.00 53.12 H new ATOM 0 HD12 LEU A 15 -2.045 2.522 -22.365 1.00 53.12 H new ATOM 0 HD13 LEU A 15 -1.709 4.130 -23.050 1.00 53.12 H new ATOM 0 HD21 LEU A 15 -3.174 5.701 -20.843 1.00 21.11 H new ATOM 0 HD22 LEU A 15 -3.359 6.035 -22.581 1.00 21.11 H new ATOM 0 HD23 LEU A 15 -4.793 5.694 -21.583 1.00 21.11 H new ATOM 261 N GLY A 16 -7.378 2.072 -24.289 1.00 65.24 N ATOM 262 CA GLY A 16 -8.044 1.476 -25.432 1.00 73.33 C ATOM 263 C GLY A 16 -8.812 2.494 -26.252 1.00 33.15 C ATOM 264 O GLY A 16 -9.106 2.263 -27.424 1.00 60.20 O ATOM 0 H GLY A 16 -7.599 1.641 -23.391 1.00 65.24 H new ATOM 0 HA2 GLY A 16 -7.304 0.988 -26.066 1.00 73.33 H new ATOM 0 HA3 GLY A 16 -8.729 0.701 -25.086 1.00 73.33 H new ATOM 268 N ALA A 17 -9.140 3.623 -25.633 1.00 1.44 N ATOM 269 CA ALA A 17 -9.878 4.681 -26.312 1.00 72.53 C ATOM 270 C ALA A 17 -8.970 5.861 -26.640 1.00 71.24 C ATOM 271 O ALA A 17 -9.342 6.748 -27.408 1.00 33.22 O ATOM 272 CB ALA A 17 -11.052 5.137 -25.459 1.00 74.20 C ATOM 0 H ALA A 17 -8.906 3.829 -24.662 1.00 1.44 H new ATOM 0 HA ALA A 17 -10.260 4.279 -27.250 1.00 72.53 H new ATOM 0 HB1 ALA A 17 -11.594 5.927 -25.979 1.00 74.20 H new ATOM 0 HB2 ALA A 17 -11.721 4.295 -25.281 1.00 74.20 H new ATOM 0 HB3 ALA A 17 -10.684 5.516 -24.506 1.00 74.20 H new ATOM 278 N ALA A 18 -7.778 5.865 -26.054 1.00 23.04 N ATOM 279 CA ALA A 18 -6.816 6.936 -26.285 1.00 32.20 C ATOM 280 C ALA A 18 -5.937 6.632 -27.493 1.00 5.20 C ATOM 281 O ALA A 18 -5.650 7.515 -28.303 1.00 4.04 O ATOM 282 CB ALA A 18 -5.959 7.152 -25.047 1.00 11.24 C ATOM 0 H ALA A 18 -7.455 5.138 -25.415 1.00 23.04 H new ATOM 0 HA ALA A 18 -7.371 7.851 -26.493 1.00 32.20 H new ATOM 0 HB1 ALA A 18 -5.245 7.954 -25.234 1.00 11.24 H new ATOM 0 HB2 ALA A 18 -6.597 7.422 -24.206 1.00 11.24 H new ATOM 0 HB3 ALA A 18 -5.420 6.234 -24.813 1.00 11.24 H new ATOM 288 N LEU A 19 -5.510 5.379 -27.609 1.00 14.34 N ATOM 289 CA LEU A 19 -4.662 4.959 -28.718 1.00 40.04 C ATOM 290 C LEU A 19 -5.503 4.560 -29.926 1.00 75.13 C ATOM 291 O LEU A 19 -5.006 4.509 -31.052 1.00 13.02 O ATOM 292 CB LEU A 19 -3.774 3.789 -28.292 1.00 64.13 C ATOM 293 CG LEU A 19 -2.272 4.071 -28.239 1.00 2.23 C ATOM 294 CD1 LEU A 19 -1.908 4.784 -26.945 1.00 55.24 C ATOM 295 CD2 LEU A 19 -1.481 2.779 -28.377 1.00 62.55 C ATOM 0 H LEU A 19 -5.738 4.636 -26.948 1.00 14.34 H new ATOM 0 HA LEU A 19 -4.031 5.802 -29.000 1.00 40.04 H new ATOM 0 HB2 LEU A 19 -4.096 3.455 -27.306 1.00 64.13 H new ATOM 0 HB3 LEU A 19 -3.944 2.961 -28.980 1.00 64.13 H new ATOM 0 HG LEU A 19 -2.015 4.722 -29.074 1.00 2.23 H new ATOM 0 HD11 LEU A 19 -0.835 4.976 -26.925 1.00 55.24 H new ATOM 0 HD12 LEU A 19 -2.447 5.729 -26.886 1.00 55.24 H new ATOM 0 HD13 LEU A 19 -2.180 4.158 -26.095 1.00 55.24 H new ATOM 0 HD21 LEU A 19 -0.414 2.999 -28.337 1.00 62.55 H new ATOM 0 HD22 LEU A 19 -1.743 2.103 -27.563 1.00 62.55 H new ATOM 0 HD23 LEU A 19 -1.718 2.307 -29.330 1.00 62.55 H new ATOM 307 N ILE A 20 -6.780 4.280 -29.685 1.00 62.02 N ATOM 308 CA ILE A 20 -7.691 3.889 -30.754 1.00 4.01 C ATOM 309 C ILE A 20 -8.645 5.025 -31.106 1.00 0.11 C ATOM 310 O ILE A 20 -9.219 5.053 -32.194 1.00 0.23 O ATOM 311 CB ILE A 20 -8.512 2.645 -30.367 1.00 0.13 C ATOM 312 CG1 ILE A 20 -7.596 1.560 -29.797 1.00 34.34 C ATOM 313 CG2 ILE A 20 -9.278 2.120 -31.572 1.00 12.14 C ATOM 314 CD1 ILE A 20 -6.548 1.078 -30.775 1.00 52.11 C ATOM 0 H ILE A 20 -7.207 4.317 -28.759 1.00 62.02 H new ATOM 0 HA ILE A 20 -7.076 3.652 -31.622 1.00 4.01 H new ATOM 0 HB ILE A 20 -9.232 2.927 -29.599 1.00 0.13 H new ATOM 0 HG12 ILE A 20 -7.100 1.946 -28.906 1.00 34.34 H new ATOM 0 HG13 ILE A 20 -8.204 0.712 -29.481 1.00 34.34 H new ATOM 0 HG21 ILE A 20 -9.853 1.241 -31.282 1.00 12.14 H new ATOM 0 HG22 ILE A 20 -9.955 2.892 -31.938 1.00 12.14 H new ATOM 0 HG23 ILE A 20 -8.575 1.850 -32.361 1.00 12.14 H new ATOM 0 HD11 ILE A 20 -5.935 0.310 -30.303 1.00 52.11 H new ATOM 0 HD12 ILE A 20 -7.037 0.662 -31.656 1.00 52.11 H new ATOM 0 HD13 ILE A 20 -5.916 1.915 -31.072 1.00 52.11 H new ATOM 326 N GLY A 21 -8.808 5.963 -30.177 1.00 75.34 N ATOM 327 CA GLY A 21 -9.693 7.090 -30.409 1.00 63.10 C ATOM 328 C GLY A 21 -8.970 8.280 -31.009 1.00 33.13 C ATOM 329 O GLY A 21 -9.451 9.410 -30.930 1.00 43.13 O ATOM 0 H GLY A 21 -8.343 5.962 -29.269 1.00 75.34 H new ATOM 0 HA2 GLY A 21 -10.499 6.784 -31.076 1.00 63.10 H new ATOM 0 HA3 GLY A 21 -10.154 7.386 -29.467 1.00 63.10 H new ATOM 333 N ALA A 22 -7.812 8.026 -31.608 1.00 44.20 N ATOM 334 CA ALA A 22 -7.022 9.085 -32.223 1.00 42.55 C ATOM 335 C ALA A 22 -6.162 8.540 -33.359 1.00 54.41 C ATOM 336 O ALA A 22 -6.152 9.090 -34.461 1.00 2.32 O ATOM 337 CB ALA A 22 -6.150 9.768 -31.180 1.00 21.11 C ATOM 0 H ALA A 22 -7.400 7.096 -31.681 1.00 44.20 H new ATOM 0 HA ALA A 22 -7.710 9.819 -32.643 1.00 42.55 H new ATOM 0 HB1 ALA A 22 -5.566 10.557 -31.654 1.00 21.11 H new ATOM 0 HB2 ALA A 22 -6.782 10.201 -30.404 1.00 21.11 H new ATOM 0 HB3 ALA A 22 -5.477 9.036 -30.733 1.00 21.11 H new ATOM 343 N ILE A 23 -5.443 7.458 -33.083 1.00 71.13 N ATOM 344 CA ILE A 23 -4.581 6.839 -34.083 1.00 10.14 C ATOM 345 C ILE A 23 -5.402 6.220 -35.209 1.00 43.42 C ATOM 346 O ILE A 23 -4.962 6.174 -36.358 1.00 30.34 O ATOM 347 CB ILE A 23 -3.686 5.753 -33.458 1.00 65.55 C ATOM 348 CG1 ILE A 23 -3.016 6.280 -32.188 1.00 13.32 C ATOM 349 CG2 ILE A 23 -2.639 5.288 -34.461 1.00 15.21 C ATOM 350 CD1 ILE A 23 -2.197 7.532 -32.412 1.00 24.33 C ATOM 0 H ILE A 23 -5.440 6.992 -32.176 1.00 71.13 H new ATOM 0 HA ILE A 23 -3.950 7.629 -34.490 1.00 10.14 H new ATOM 0 HB ILE A 23 -4.310 4.900 -33.190 1.00 65.55 H new ATOM 0 HG12 ILE A 23 -3.783 6.486 -31.441 1.00 13.32 H new ATOM 0 HG13 ILE A 23 -2.372 5.503 -31.777 1.00 13.32 H new ATOM 0 HG21 ILE A 23 -2.014 4.520 -34.005 1.00 15.21 H new ATOM 0 HG22 ILE A 23 -3.135 4.877 -35.340 1.00 15.21 H new ATOM 0 HG23 ILE A 23 -2.018 6.133 -34.757 1.00 15.21 H new ATOM 0 HD11 ILE A 23 -1.751 7.849 -31.469 1.00 24.33 H new ATOM 0 HD12 ILE A 23 -1.408 7.326 -33.135 1.00 24.33 H new ATOM 0 HD13 ILE A 23 -2.841 8.325 -32.793 1.00 24.33 H new ATOM 362 N ALA A 24 -6.597 5.748 -34.872 1.00 73.13 N ATOM 363 CA ALA A 24 -7.482 5.136 -35.856 1.00 64.40 C ATOM 364 C ALA A 24 -6.765 4.031 -36.626 1.00 14.12 C ATOM 365 O ALA A 24 -6.442 4.173 -37.805 1.00 62.42 O ATOM 366 CB ALA A 24 -8.015 6.190 -36.815 1.00 65.31 C ATOM 0 H ALA A 24 -6.975 5.777 -33.925 1.00 73.13 H new ATOM 0 HA ALA A 24 -8.321 4.687 -35.324 1.00 64.40 H new ATOM 0 HB1 ALA A 24 -8.674 5.719 -37.544 1.00 65.31 H new ATOM 0 HB2 ALA A 24 -8.571 6.943 -36.256 1.00 65.31 H new ATOM 0 HB3 ALA A 24 -7.182 6.665 -37.333 1.00 65.31 H new ATOM 372 N PRO A 25 -6.510 2.904 -35.945 1.00 33.11 N ATOM 373 CA PRO A 25 -5.829 1.753 -36.546 1.00 13.24 C ATOM 374 C PRO A 25 -6.693 1.046 -37.585 1.00 3.22 C ATOM 375 O PRO A 25 -6.192 0.270 -38.399 1.00 52.11 O ATOM 376 CB PRO A 25 -5.568 0.832 -35.351 1.00 54.21 C ATOM 377 CG PRO A 25 -6.618 1.194 -34.358 1.00 20.14 C ATOM 378 CD PRO A 25 -6.868 2.666 -34.536 1.00 63.13 C ATOM 0 HA PRO A 25 -4.926 2.047 -37.080 1.00 13.24 H new ATOM 0 HB2 PRO A 25 -5.638 -0.217 -35.637 1.00 54.21 H new ATOM 0 HB3 PRO A 25 -4.568 0.985 -34.944 1.00 54.21 H new ATOM 0 HG2 PRO A 25 -7.529 0.620 -34.527 1.00 20.14 H new ATOM 0 HG3 PRO A 25 -6.287 0.975 -33.343 1.00 20.14 H new ATOM 0 HD2 PRO A 25 -7.908 2.924 -34.336 1.00 63.13 H new ATOM 0 HD3 PRO A 25 -6.256 3.262 -33.859 1.00 63.13 H new ATOM 386 N LYS A 26 -7.993 1.319 -37.552 1.00 44.40 N ATOM 387 CA LYS A 26 -8.927 0.711 -38.492 1.00 44.30 C ATOM 388 C LYS A 26 -10.350 1.198 -38.237 1.00 24.22 C ATOM 389 O LYS A 26 -11.146 1.336 -39.166 1.00 3.23 O ATOM 390 CB LYS A 26 -8.871 -0.814 -38.383 1.00 62.25 C ATOM 391 CG LYS A 26 -8.888 -1.323 -36.953 1.00 20.25 C ATOM 392 CD LYS A 26 -9.359 -2.766 -36.880 1.00 31.05 C ATOM 393 CE LYS A 26 -10.874 -2.863 -36.979 1.00 22.44 C ATOM 394 NZ LYS A 26 -11.439 -3.777 -35.948 1.00 34.41 N ATOM 0 H LYS A 26 -8.424 1.958 -36.884 1.00 44.40 H new ATOM 0 HA LYS A 26 -8.635 1.008 -39.499 1.00 44.30 H new ATOM 0 HB2 LYS A 26 -9.718 -1.240 -38.921 1.00 62.25 H new ATOM 0 HB3 LYS A 26 -7.967 -1.172 -38.876 1.00 62.25 H new ATOM 0 HG2 LYS A 26 -7.888 -1.244 -36.526 1.00 20.25 H new ATOM 0 HG3 LYS A 26 -9.543 -0.695 -36.350 1.00 20.25 H new ATOM 0 HD2 LYS A 26 -8.903 -3.340 -37.687 1.00 31.05 H new ATOM 0 HD3 LYS A 26 -9.025 -3.212 -35.943 1.00 31.05 H new ATOM 0 HE2 LYS A 26 -11.310 -1.871 -36.863 1.00 22.44 H new ATOM 0 HE3 LYS A 26 -11.151 -3.219 -37.971 1.00 22.44 H new ATOM 0 HZ1 LYS A 26 -12.473 -3.816 -36.048 1.00 34.41 H new ATOM 0 HZ2 LYS A 26 -11.042 -4.730 -36.074 1.00 34.41 H new ATOM 0 HZ3 LYS A 26 -11.196 -3.424 -35.000 1.00 34.41 H new ATOM 408 N LYS A 27 -10.663 1.457 -36.972 1.00 13.40 N ATOM 409 CA LYS A 27 -11.989 1.931 -36.594 1.00 13.51 C ATOM 410 C LYS A 27 -12.408 3.120 -37.454 1.00 22.04 C ATOM 411 O LYS A 27 -13.553 3.204 -37.899 1.00 65.42 O ATOM 412 CB LYS A 27 -12.010 2.326 -35.115 1.00 71.43 C ATOM 413 CG LYS A 27 -10.872 3.249 -34.716 1.00 15.50 C ATOM 414 CD LYS A 27 -11.265 4.711 -34.858 1.00 21.44 C ATOM 415 CE LYS A 27 -12.316 5.107 -33.832 1.00 4.40 C ATOM 416 NZ LYS A 27 -11.994 6.409 -33.183 1.00 63.50 N ATOM 0 H LYS A 27 -10.016 1.347 -36.191 1.00 13.40 H new ATOM 0 HA LYS A 27 -12.697 1.119 -36.757 1.00 13.51 H new ATOM 0 HB2 LYS A 27 -12.958 2.815 -34.891 1.00 71.43 H new ATOM 0 HB3 LYS A 27 -11.965 1.423 -34.506 1.00 71.43 H new ATOM 0 HG2 LYS A 27 -10.583 3.047 -33.685 1.00 15.50 H new ATOM 0 HG3 LYS A 27 -10.000 3.043 -35.337 1.00 15.50 H new ATOM 0 HD2 LYS A 27 -10.383 5.340 -34.738 1.00 21.44 H new ATOM 0 HD3 LYS A 27 -11.649 4.890 -35.862 1.00 21.44 H new ATOM 0 HE2 LYS A 27 -13.290 5.174 -34.317 1.00 4.40 H new ATOM 0 HE3 LYS A 27 -12.391 4.330 -33.071 1.00 4.40 H new ATOM 0 HZ1 LYS A 27 -12.416 6.437 -32.233 1.00 63.50 H new ATOM 0 HZ2 LYS A 27 -10.962 6.513 -33.106 1.00 63.50 H new ATOM 0 HZ3 LYS A 27 -12.378 7.187 -33.756 1.00 63.50 H new TER 430 LYS A 27