USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 231 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 GLY N :NH3+ -173:sc= 0 (180deg=-0.0371) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 8:sc= 0.615 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 169:sc= -0.0107 (180deg=-0.147) USER MOD Single : A 23 LYS NZ :NH3+ 144:sc= -0.779 (180deg=-2.32!) USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 GLN : amide:sc= -0.0478 X(o=-0.048,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.773 -3.518 -1.679 1.00 34.45 N ATOM 2 CA GLY A 1 1.526 -2.982 -1.165 1.00 52.11 C ATOM 3 C GLY A 1 1.314 -1.533 -1.555 1.00 50.43 C ATOM 4 O GLY A 1 0.202 -1.132 -1.901 1.00 61.44 O ATOM 0 H1 GLY A 1 2.817 -4.539 -1.488 1.00 34.45 H new ATOM 0 H2 GLY A 1 2.824 -3.355 -2.705 1.00 34.45 H new ATOM 0 H3 GLY A 1 3.573 -3.044 -1.213 1.00 34.45 H new ATOM 0 HA2 GLY A 1 0.695 -3.581 -1.538 1.00 52.11 H new ATOM 0 HA3 GLY A 1 1.518 -3.068 -0.078 1.00 52.11 H new ATOM 8 N ILE A 2 2.382 -0.744 -1.498 1.00 52.01 N ATOM 9 CA ILE A 2 2.307 0.669 -1.848 1.00 10.01 C ATOM 10 C ILE A 2 2.139 0.855 -3.352 1.00 71.21 C ATOM 11 O ILE A 2 1.223 1.540 -3.805 1.00 73.41 O ATOM 12 CB ILE A 2 3.563 1.431 -1.385 1.00 71.11 C ATOM 13 CG1 ILE A 2 3.758 1.268 0.124 1.00 73.12 C ATOM 14 CG2 ILE A 2 3.456 2.903 -1.755 1.00 32.31 C ATOM 15 CD1 ILE A 2 2.623 1.838 0.945 1.00 55.43 C ATOM 0 H ILE A 2 3.309 -1.059 -1.213 1.00 52.01 H new ATOM 0 HA ILE A 2 1.435 1.075 -1.335 1.00 10.01 H new ATOM 0 HB ILE A 2 4.432 1.011 -1.892 1.00 71.11 H new ATOM 0 HG12 ILE A 2 3.867 0.208 0.356 1.00 73.12 H new ATOM 0 HG13 ILE A 2 4.688 1.755 0.417 1.00 73.12 H new ATOM 0 HG21 ILE A 2 4.351 3.428 -1.421 1.00 32.31 H new ATOM 0 HG22 ILE A 2 3.360 3.000 -2.836 1.00 32.31 H new ATOM 0 HG23 ILE A 2 2.580 3.337 -1.273 1.00 32.31 H new ATOM 0 HD11 ILE A 2 2.829 1.687 2.005 1.00 55.43 H new ATOM 0 HD12 ILE A 2 2.527 2.905 0.742 1.00 55.43 H new ATOM 0 HD13 ILE A 2 1.694 1.334 0.680 1.00 55.43 H new ATOM 27 N GLY A 3 3.030 0.238 -4.122 1.00 70.15 N ATOM 28 CA GLY A 3 2.962 0.346 -5.568 1.00 41.11 C ATOM 29 C GLY A 3 1.667 -0.206 -6.131 1.00 25.54 C ATOM 30 O GLY A 3 1.316 0.064 -7.278 1.00 41.54 O ATOM 0 H GLY A 3 3.798 -0.335 -3.771 1.00 70.15 H new ATOM 0 HA2 GLY A 3 3.063 1.392 -5.856 1.00 41.11 H new ATOM 0 HA3 GLY A 3 3.803 -0.189 -6.009 1.00 41.11 H new ATOM 34 N ALA A 4 0.957 -0.985 -5.321 1.00 50.11 N ATOM 35 CA ALA A 4 -0.306 -1.577 -5.745 1.00 1.24 C ATOM 36 C ALA A 4 -1.427 -0.543 -5.735 1.00 32.31 C ATOM 37 O ALA A 4 -2.458 -0.724 -6.384 1.00 23.34 O ATOM 38 CB ALA A 4 -0.663 -2.754 -4.850 1.00 32.41 C ATOM 0 H ALA A 4 1.235 -1.221 -4.368 1.00 50.11 H new ATOM 0 HA ALA A 4 -0.187 -1.935 -6.768 1.00 1.24 H new ATOM 0 HB1 ALA A 4 -1.608 -3.187 -5.178 1.00 32.41 H new ATOM 0 HB2 ALA A 4 0.122 -3.508 -4.910 1.00 32.41 H new ATOM 0 HB3 ALA A 4 -0.759 -2.412 -3.820 1.00 32.41 H new ATOM 44 N VAL A 5 -1.220 0.541 -4.994 1.00 71.12 N ATOM 45 CA VAL A 5 -2.214 1.604 -4.900 1.00 65.13 C ATOM 46 C VAL A 5 -2.645 2.077 -6.284 1.00 45.00 C ATOM 47 O VAL A 5 -3.824 2.339 -6.523 1.00 50.41 O ATOM 48 CB VAL A 5 -1.675 2.807 -4.103 1.00 61.32 C ATOM 49 CG1 VAL A 5 -0.555 3.496 -4.868 1.00 22.33 C ATOM 50 CG2 VAL A 5 -2.798 3.784 -3.791 1.00 1.14 C ATOM 0 H VAL A 5 -0.373 0.706 -4.450 1.00 71.12 H new ATOM 0 HA VAL A 5 -3.075 1.187 -4.377 1.00 65.13 H new ATOM 0 HB VAL A 5 -1.268 2.443 -3.160 1.00 61.32 H new ATOM 0 HG11 VAL A 5 -0.187 4.343 -4.289 1.00 22.33 H new ATOM 0 HG12 VAL A 5 0.259 2.790 -5.036 1.00 22.33 H new ATOM 0 HG13 VAL A 5 -0.933 3.849 -5.828 1.00 22.33 H new ATOM 0 HG21 VAL A 5 -2.400 4.628 -3.228 1.00 1.14 H new ATOM 0 HG22 VAL A 5 -3.237 4.144 -4.722 1.00 1.14 H new ATOM 0 HG23 VAL A 5 -3.563 3.282 -3.200 1.00 1.14 H new ATOM 60 N LEU A 6 -1.682 2.184 -7.193 1.00 63.30 N ATOM 61 CA LEU A 6 -1.961 2.625 -8.555 1.00 50.02 C ATOM 62 C LEU A 6 -2.577 1.498 -9.377 1.00 73.43 C ATOM 63 O LEU A 6 -3.383 1.739 -10.276 1.00 73.22 O ATOM 64 CB LEU A 6 -0.678 3.118 -9.226 1.00 24.11 C ATOM 65 CG LEU A 6 0.526 2.179 -9.143 1.00 63.22 C ATOM 66 CD1 LEU A 6 1.113 1.940 -10.526 1.00 10.02 C ATOM 67 CD2 LEU A 6 1.581 2.746 -8.205 1.00 25.34 C ATOM 0 H LEU A 6 -0.701 1.971 -7.011 1.00 63.30 H new ATOM 0 HA LEU A 6 -2.676 3.446 -8.505 1.00 50.02 H new ATOM 0 HB2 LEU A 6 -0.892 3.310 -10.277 1.00 24.11 H new ATOM 0 HB3 LEU A 6 -0.401 4.072 -8.778 1.00 24.11 H new ATOM 0 HG LEU A 6 0.189 1.222 -8.743 1.00 63.22 H new ATOM 0 HD11 LEU A 6 1.969 1.270 -10.447 1.00 10.02 H new ATOM 0 HD12 LEU A 6 0.357 1.489 -11.169 1.00 10.02 H new ATOM 0 HD13 LEU A 6 1.434 2.890 -10.954 1.00 10.02 H new ATOM 0 HD21 LEU A 6 2.430 2.064 -8.158 1.00 25.34 H new ATOM 0 HD22 LEU A 6 1.914 3.716 -8.575 1.00 25.34 H new ATOM 0 HD23 LEU A 6 1.156 2.865 -7.208 1.00 25.34 H new ATOM 79 N LYS A 7 -2.194 0.265 -9.062 1.00 34.00 N ATOM 80 CA LYS A 7 -2.711 -0.901 -9.768 1.00 70.41 C ATOM 81 C LYS A 7 -4.184 -1.126 -9.443 1.00 54.42 C ATOM 82 O LYS A 7 -5.016 -1.257 -10.342 1.00 25.22 O ATOM 83 CB LYS A 7 -1.901 -2.147 -9.399 1.00 53.53 C ATOM 84 CG LYS A 7 -0.615 -2.293 -10.193 1.00 42.34 C ATOM 85 CD LYS A 7 0.572 -1.708 -9.445 1.00 54.15 C ATOM 86 CE LYS A 7 1.851 -1.810 -10.262 1.00 54.44 C ATOM 87 NZ LYS A 7 2.410 -3.189 -10.247 1.00 25.43 N ATOM 0 H LYS A 7 -1.527 0.048 -8.322 1.00 34.00 H new ATOM 0 HA LYS A 7 -2.617 -0.717 -10.838 1.00 70.41 H new ATOM 0 HB2 LYS A 7 -1.660 -2.112 -8.337 1.00 53.53 H new ATOM 0 HB3 LYS A 7 -2.518 -3.031 -9.557 1.00 53.53 H new ATOM 0 HG2 LYS A 7 -0.432 -3.347 -10.400 1.00 42.34 H new ATOM 0 HG3 LYS A 7 -0.722 -1.793 -11.156 1.00 42.34 H new ATOM 0 HD2 LYS A 7 0.374 -0.663 -9.206 1.00 54.15 H new ATOM 0 HD3 LYS A 7 0.701 -2.232 -8.498 1.00 54.15 H new ATOM 0 HE2 LYS A 7 1.650 -1.511 -11.291 1.00 54.44 H new ATOM 0 HE3 LYS A 7 2.591 -1.114 -9.867 1.00 54.44 H new ATOM 0 HZ1 LYS A 7 3.281 -3.217 -10.815 1.00 25.43 H new ATOM 0 HZ2 LYS A 7 2.626 -3.465 -9.268 1.00 25.43 H new ATOM 0 HZ3 LYS A 7 1.714 -3.850 -10.648 1.00 25.43 H new ATOM 101 N VAL A 8 -4.502 -1.167 -8.153 1.00 43.40 N ATOM 102 CA VAL A 8 -5.875 -1.372 -7.710 1.00 35.12 C ATOM 103 C VAL A 8 -6.828 -0.407 -8.406 1.00 41.25 C ATOM 104 O VAL A 8 -8.013 -0.699 -8.574 1.00 2.22 O ATOM 105 CB VAL A 8 -6.006 -1.194 -6.185 1.00 61.14 C ATOM 106 CG1 VAL A 8 -5.220 -2.270 -5.453 1.00 24.53 C ATOM 107 CG2 VAL A 8 -5.541 0.193 -5.770 1.00 11.53 C ATOM 0 H VAL A 8 -3.826 -1.061 -7.396 1.00 43.40 H new ATOM 0 HA VAL A 8 -6.142 -2.395 -7.974 1.00 35.12 H new ATOM 0 HB VAL A 8 -7.056 -1.297 -5.913 1.00 61.14 H new ATOM 0 HG11 VAL A 8 -5.324 -2.128 -4.377 1.00 24.53 H new ATOM 0 HG12 VAL A 8 -5.604 -3.252 -5.729 1.00 24.53 H new ATOM 0 HG13 VAL A 8 -4.167 -2.202 -5.728 1.00 24.53 H new ATOM 0 HG21 VAL A 8 -5.640 0.302 -4.690 1.00 11.53 H new ATOM 0 HG22 VAL A 8 -4.497 0.327 -6.054 1.00 11.53 H new ATOM 0 HG23 VAL A 8 -6.152 0.946 -6.268 1.00 11.53 H new ATOM 117 N LEU A 9 -6.303 0.744 -8.812 1.00 1.23 N ATOM 118 CA LEU A 9 -7.106 1.754 -9.492 1.00 13.21 C ATOM 119 C LEU A 9 -7.834 1.154 -10.691 1.00 44.51 C ATOM 120 O LEU A 9 -8.966 1.530 -10.996 1.00 71.03 O ATOM 121 CB LEU A 9 -6.222 2.917 -9.946 1.00 60.43 C ATOM 122 CG LEU A 9 -5.330 3.541 -8.873 1.00 20.13 C ATOM 123 CD1 LEU A 9 -4.677 4.811 -9.394 1.00 44.41 C ATOM 124 CD2 LEU A 9 -6.134 3.831 -7.614 1.00 20.54 C ATOM 0 H LEU A 9 -5.324 1.001 -8.682 1.00 1.23 H new ATOM 0 HA LEU A 9 -7.850 2.126 -8.788 1.00 13.21 H new ATOM 0 HB2 LEU A 9 -5.587 2.568 -10.760 1.00 60.43 H new ATOM 0 HB3 LEU A 9 -6.864 3.697 -10.355 1.00 60.43 H new ATOM 0 HG LEU A 9 -4.544 2.829 -8.622 1.00 20.13 H new ATOM 0 HD11 LEU A 9 -4.046 5.241 -8.616 1.00 44.41 H new ATOM 0 HD12 LEU A 9 -4.068 4.575 -10.267 1.00 44.41 H new ATOM 0 HD13 LEU A 9 -5.448 5.529 -9.673 1.00 44.41 H new ATOM 0 HD21 LEU A 9 -5.483 4.275 -6.861 1.00 20.54 H new ATOM 0 HD22 LEU A 9 -6.942 4.524 -7.850 1.00 20.54 H new ATOM 0 HD23 LEU A 9 -6.554 2.902 -7.228 1.00 20.54 H new ATOM 136 N THR A 10 -7.176 0.218 -11.368 1.00 31.22 N ATOM 137 CA THR A 10 -7.760 -0.435 -12.533 1.00 23.12 C ATOM 138 C THR A 10 -8.514 -1.699 -12.135 1.00 3.33 C ATOM 139 O THR A 10 -9.529 -2.046 -12.740 1.00 2.34 O ATOM 140 CB THR A 10 -6.682 -0.800 -13.571 1.00 41.42 C ATOM 141 OG1 THR A 10 -5.554 -1.394 -12.919 1.00 12.32 O ATOM 142 CG2 THR A 10 -6.236 0.433 -14.344 1.00 32.41 C ATOM 0 H THR A 10 -6.238 -0.105 -11.129 1.00 31.22 H new ATOM 0 HA THR A 10 -8.457 0.276 -12.977 1.00 23.12 H new ATOM 0 HB THR A 10 -7.112 -1.514 -14.273 1.00 41.42 H new ATOM 0 HG1 THR A 10 -5.767 -1.551 -11.975 1.00 12.32 H new ATOM 0 HG21 THR A 10 -5.475 0.151 -15.071 1.00 32.41 H new ATOM 0 HG22 THR A 10 -7.091 0.866 -14.863 1.00 32.41 H new ATOM 0 HG23 THR A 10 -5.823 1.167 -13.652 1.00 32.41 H new ATOM 150 N THR A 11 -8.012 -2.385 -11.112 1.00 41.43 N ATOM 151 CA THR A 11 -8.638 -3.610 -10.634 1.00 20.45 C ATOM 152 C THR A 11 -9.987 -3.322 -9.984 1.00 43.34 C ATOM 153 O THR A 11 -10.840 -4.203 -9.884 1.00 45.31 O ATOM 154 CB THR A 11 -7.739 -4.341 -9.619 1.00 24.32 C ATOM 155 OG1 THR A 11 -6.376 -4.308 -10.059 1.00 33.33 O ATOM 156 CG2 THR A 11 -8.185 -5.785 -9.442 1.00 2.25 C ATOM 0 H THR A 11 -7.174 -2.112 -10.599 1.00 41.43 H new ATOM 0 HA THR A 11 -8.786 -4.249 -11.505 1.00 20.45 H new ATOM 0 HB THR A 11 -7.823 -3.831 -8.659 1.00 24.32 H new ATOM 0 HG1 THR A 11 -5.811 -4.773 -9.408 1.00 33.33 H new ATOM 0 HG21 THR A 11 -7.535 -6.281 -8.721 1.00 2.25 H new ATOM 0 HG22 THR A 11 -9.213 -5.807 -9.079 1.00 2.25 H new ATOM 0 HG23 THR A 11 -8.127 -6.304 -10.399 1.00 2.25 H new ATOM 164 N GLY A 12 -10.174 -2.081 -9.545 1.00 44.31 N ATOM 165 CA GLY A 12 -11.422 -1.698 -8.912 1.00 22.25 C ATOM 166 C GLY A 12 -12.559 -1.562 -9.905 1.00 64.40 C ATOM 167 O GLY A 12 -13.731 -1.620 -9.531 1.00 24.33 O ATOM 0 H GLY A 12 -9.483 -1.334 -9.617 1.00 44.31 H new ATOM 0 HA2 GLY A 12 -11.687 -2.441 -8.160 1.00 22.25 H new ATOM 0 HA3 GLY A 12 -11.285 -0.751 -8.390 1.00 22.25 H new ATOM 171 N LEU A 13 -12.214 -1.380 -11.175 1.00 4.52 N ATOM 172 CA LEU A 13 -13.214 -1.233 -12.226 1.00 73.11 C ATOM 173 C LEU A 13 -14.033 -2.511 -12.381 1.00 22.05 C ATOM 174 O LEU A 13 -15.257 -2.513 -12.248 1.00 62.31 O ATOM 175 CB LEU A 13 -12.540 -0.882 -13.554 1.00 14.04 C ATOM 176 CG LEU A 13 -13.247 -1.376 -14.816 1.00 53.34 C ATOM 177 CD1 LEU A 13 -14.631 -0.756 -14.930 1.00 75.12 C ATOM 178 CD2 LEU A 13 -12.416 -1.059 -16.051 1.00 71.22 C ATOM 0 H LEU A 13 -11.249 -1.331 -11.502 1.00 4.52 H new ATOM 0 HA LEU A 13 -13.887 -0.424 -11.942 1.00 73.11 H new ATOM 0 HB2 LEU A 13 -12.446 0.202 -13.615 1.00 14.04 H new ATOM 0 HB3 LEU A 13 -11.529 -1.290 -13.545 1.00 14.04 H new ATOM 0 HG LEU A 13 -13.360 -2.458 -14.746 1.00 53.34 H new ATOM 0 HD11 LEU A 13 -15.119 -1.119 -15.834 1.00 75.12 H new ATOM 0 HD12 LEU A 13 -15.226 -1.033 -14.060 1.00 75.12 H new ATOM 0 HD13 LEU A 13 -14.541 0.329 -14.977 1.00 75.12 H new ATOM 0 HD21 LEU A 13 -12.934 -1.418 -16.940 1.00 71.22 H new ATOM 0 HD22 LEU A 13 -12.271 0.019 -16.125 1.00 71.22 H new ATOM 0 HD23 LEU A 13 -11.446 -1.551 -15.973 1.00 71.22 H new ATOM 190 N PRO A 14 -13.343 -3.625 -12.665 1.00 64.33 N ATOM 191 CA PRO A 14 -13.985 -4.931 -12.841 1.00 20.20 C ATOM 192 C PRO A 14 -14.534 -5.488 -11.532 1.00 23.12 C ATOM 193 O PRO A 14 -15.472 -6.284 -11.530 1.00 30.20 O ATOM 194 CB PRO A 14 -12.852 -5.816 -13.365 1.00 64.34 C ATOM 195 CG PRO A 14 -11.605 -5.174 -12.862 1.00 33.14 C ATOM 196 CD PRO A 14 -11.882 -3.696 -12.837 1.00 62.21 C ATOM 0 HA PRO A 14 -14.844 -4.876 -13.509 1.00 20.20 H new ATOM 0 HB2 PRO A 14 -12.946 -6.838 -12.998 1.00 64.34 H new ATOM 0 HB3 PRO A 14 -12.860 -5.866 -14.454 1.00 64.34 H new ATOM 0 HG2 PRO A 14 -11.351 -5.540 -11.867 1.00 33.14 H new ATOM 0 HG3 PRO A 14 -10.759 -5.402 -13.511 1.00 33.14 H new ATOM 0 HD2 PRO A 14 -11.357 -3.203 -12.019 1.00 62.21 H new ATOM 0 HD3 PRO A 14 -11.562 -3.212 -13.760 1.00 62.21 H new ATOM 204 N ALA A 15 -13.943 -5.064 -10.420 1.00 5.13 N ATOM 205 CA ALA A 15 -14.374 -5.519 -9.104 1.00 12.41 C ATOM 206 C ALA A 15 -15.568 -4.709 -8.608 1.00 24.34 C ATOM 207 O ALA A 15 -16.377 -5.198 -7.818 1.00 51.10 O ATOM 208 CB ALA A 15 -13.224 -5.430 -8.111 1.00 54.03 C ATOM 0 H ALA A 15 -13.164 -4.406 -10.404 1.00 5.13 H new ATOM 0 HA ALA A 15 -14.684 -6.560 -9.190 1.00 12.41 H new ATOM 0 HB1 ALA A 15 -13.561 -5.773 -7.133 1.00 54.03 H new ATOM 0 HB2 ALA A 15 -12.400 -6.057 -8.452 1.00 54.03 H new ATOM 0 HB3 ALA A 15 -12.887 -4.396 -8.037 1.00 54.03 H new ATOM 214 N LEU A 16 -15.671 -3.470 -9.074 1.00 41.21 N ATOM 215 CA LEU A 16 -16.766 -2.592 -8.677 1.00 0.41 C ATOM 216 C LEU A 16 -18.112 -3.182 -9.084 1.00 53.43 C ATOM 217 O LEU A 16 -18.967 -3.445 -8.238 1.00 71.20 O ATOM 218 CB LEU A 16 -16.591 -1.209 -9.307 1.00 2.44 C ATOM 219 CG LEU A 16 -17.778 -0.255 -9.172 1.00 53.34 C ATOM 220 CD1 LEU A 16 -17.331 1.076 -8.587 1.00 63.30 C ATOM 221 CD2 LEU A 16 -18.450 -0.047 -10.522 1.00 15.34 C ATOM 0 H LEU A 16 -15.010 -3.050 -9.727 1.00 41.21 H new ATOM 0 HA LEU A 16 -16.746 -2.495 -7.591 1.00 0.41 H new ATOM 0 HB2 LEU A 16 -15.717 -0.736 -8.859 1.00 2.44 H new ATOM 0 HB3 LEU A 16 -16.374 -1.340 -10.367 1.00 2.44 H new ATOM 0 HG LEU A 16 -18.503 -0.702 -8.491 1.00 53.34 H new ATOM 0 HD11 LEU A 16 -18.190 1.741 -8.499 1.00 63.30 H new ATOM 0 HD12 LEU A 16 -16.896 0.912 -7.601 1.00 63.30 H new ATOM 0 HD13 LEU A 16 -16.587 1.529 -9.241 1.00 63.30 H new ATOM 0 HD21 LEU A 16 -19.293 0.635 -10.408 1.00 15.34 H new ATOM 0 HD22 LEU A 16 -17.732 0.378 -11.224 1.00 15.34 H new ATOM 0 HD23 LEU A 16 -18.807 -1.004 -10.902 1.00 15.34 H new ATOM 233 N ILE A 17 -18.293 -3.388 -10.384 1.00 62.14 N ATOM 234 CA ILE A 17 -19.534 -3.950 -10.903 1.00 64.21 C ATOM 235 C ILE A 17 -19.672 -5.421 -10.524 1.00 2.32 C ATOM 236 O ILE A 17 -20.781 -5.931 -10.371 1.00 74.31 O ATOM 237 CB ILE A 17 -19.615 -3.817 -12.435 1.00 62.03 C ATOM 238 CG1 ILE A 17 -18.729 -4.868 -13.108 1.00 1.50 C ATOM 239 CG2 ILE A 17 -19.207 -2.417 -12.868 1.00 3.44 C ATOM 240 CD1 ILE A 17 -17.249 -4.580 -12.983 1.00 11.05 C ATOM 0 H ILE A 17 -17.596 -3.174 -11.097 1.00 62.14 H new ATOM 0 HA ILE A 17 -20.349 -3.383 -10.454 1.00 64.21 H new ATOM 0 HB ILE A 17 -20.646 -3.986 -12.745 1.00 62.03 H new ATOM 0 HG12 ILE A 17 -18.939 -5.844 -12.670 1.00 1.50 H new ATOM 0 HG13 ILE A 17 -18.991 -4.930 -14.164 1.00 1.50 H new ATOM 0 HG21 ILE A 17 -19.270 -2.339 -13.953 1.00 3.44 H new ATOM 0 HG22 ILE A 17 -19.875 -1.686 -12.413 1.00 3.44 H new ATOM 0 HG23 ILE A 17 -18.183 -2.221 -12.549 1.00 3.44 H new ATOM 0 HD11 ILE A 17 -16.682 -5.365 -13.483 1.00 11.05 H new ATOM 0 HD12 ILE A 17 -17.025 -3.619 -13.447 1.00 11.05 H new ATOM 0 HD13 ILE A 17 -16.972 -4.547 -11.929 1.00 11.05 H new ATOM 252 N SER A 18 -18.537 -6.096 -10.371 1.00 52.04 N ATOM 253 CA SER A 18 -18.531 -7.509 -10.011 1.00 71.14 C ATOM 254 C SER A 18 -19.234 -7.732 -8.676 1.00 21.52 C ATOM 255 O SER A 18 -19.838 -8.781 -8.448 1.00 1.43 O ATOM 256 CB SER A 18 -17.095 -8.032 -9.939 1.00 34.50 C ATOM 257 OG SER A 18 -17.045 -9.295 -9.298 1.00 63.53 O ATOM 0 H SER A 18 -17.610 -5.687 -10.491 1.00 52.04 H new ATOM 0 HA SER A 18 -19.072 -8.058 -10.782 1.00 71.14 H new ATOM 0 HB2 SER A 18 -16.684 -8.114 -10.945 1.00 34.50 H new ATOM 0 HB3 SER A 18 -16.472 -7.320 -9.397 1.00 34.50 H new ATOM 0 HG SER A 18 -16.117 -9.609 -9.266 1.00 63.53 H new ATOM 263 N TRP A 19 -19.150 -6.740 -7.797 1.00 40.05 N ATOM 264 CA TRP A 19 -19.778 -6.827 -6.484 1.00 24.23 C ATOM 265 C TRP A 19 -21.297 -6.801 -6.604 1.00 13.13 C ATOM 266 O TRP A 19 -21.990 -7.627 -6.009 1.00 31.10 O ATOM 267 CB TRP A 19 -19.304 -5.678 -5.592 1.00 51.03 C ATOM 268 CG TRP A 19 -19.882 -5.721 -4.210 1.00 74.13 C ATOM 269 CD1 TRP A 19 -21.161 -5.408 -3.847 1.00 10.03 C ATOM 270 CD2 TRP A 19 -19.202 -6.097 -3.008 1.00 71.50 C ATOM 271 NE1 TRP A 19 -21.317 -5.567 -2.491 1.00 4.02 N ATOM 272 CE2 TRP A 19 -20.130 -5.990 -1.953 1.00 62.04 C ATOM 273 CE3 TRP A 19 -17.901 -6.517 -2.720 1.00 4.31 C ATOM 274 CZ2 TRP A 19 -19.795 -6.286 -0.635 1.00 3.43 C ATOM 275 CZ3 TRP A 19 -17.569 -6.809 -1.411 1.00 35.34 C ATOM 276 CH2 TRP A 19 -18.513 -6.694 -0.381 1.00 53.54 C ATOM 0 H TRP A 19 -18.653 -5.866 -7.970 1.00 40.05 H new ATOM 0 HA TRP A 19 -19.485 -7.774 -6.031 1.00 24.23 H new ATOM 0 HB2 TRP A 19 -18.216 -5.705 -5.524 1.00 51.03 H new ATOM 0 HB3 TRP A 19 -19.571 -4.730 -6.060 1.00 51.03 H new ATOM 0 HD1 TRP A 19 -21.936 -5.083 -4.526 1.00 10.03 H new ATOM 0 HE1 TRP A 19 -22.177 -5.398 -1.969 1.00 4.02 H new ATOM 0 HE3 TRP A 19 -17.167 -6.612 -3.507 1.00 4.31 H new ATOM 0 HZ2 TRP A 19 -20.521 -6.197 0.160 1.00 3.43 H new ATOM 0 HZ3 TRP A 19 -16.565 -7.131 -1.177 1.00 35.34 H new ATOM 0 HH2 TRP A 19 -18.224 -6.932 0.632 1.00 53.54 H new ATOM 287 N ILE A 20 -21.809 -5.848 -7.376 1.00 32.24 N ATOM 288 CA ILE A 20 -23.247 -5.717 -7.574 1.00 13.34 C ATOM 289 C ILE A 20 -23.783 -6.828 -8.470 1.00 21.34 C ATOM 290 O ILE A 20 -24.919 -7.275 -8.312 1.00 31.32 O ATOM 291 CB ILE A 20 -23.608 -4.354 -8.194 1.00 42.01 C ATOM 292 CG1 ILE A 20 -25.121 -4.245 -8.395 1.00 43.21 C ATOM 293 CG2 ILE A 20 -22.877 -4.164 -9.515 1.00 54.40 C ATOM 294 CD1 ILE A 20 -25.585 -2.848 -8.745 1.00 24.14 C ATOM 0 H ILE A 20 -21.250 -5.156 -7.874 1.00 32.24 H new ATOM 0 HA ILE A 20 -23.709 -5.793 -6.590 1.00 13.34 H new ATOM 0 HB ILE A 20 -23.294 -3.565 -7.510 1.00 42.01 H new ATOM 0 HG12 ILE A 20 -25.424 -4.929 -9.188 1.00 43.21 H new ATOM 0 HG13 ILE A 20 -25.625 -4.569 -7.484 1.00 43.21 H new ATOM 0 HG21 ILE A 20 -23.142 -3.197 -9.942 1.00 54.40 H new ATOM 0 HG22 ILE A 20 -21.801 -4.203 -9.344 1.00 54.40 H new ATOM 0 HG23 ILE A 20 -23.164 -4.956 -10.207 1.00 54.40 H new ATOM 0 HD11 ILE A 20 -26.667 -2.845 -8.873 1.00 24.14 H new ATOM 0 HD12 ILE A 20 -25.313 -2.162 -7.942 1.00 24.14 H new ATOM 0 HD13 ILE A 20 -25.109 -2.528 -9.672 1.00 24.14 H new ATOM 306 N LYS A 21 -22.956 -7.272 -9.410 1.00 72.33 N ATOM 307 CA LYS A 21 -23.344 -8.334 -10.331 1.00 22.51 C ATOM 308 C LYS A 21 -23.579 -9.643 -9.584 1.00 31.24 C ATOM 309 O LYS A 21 -24.634 -10.264 -9.716 1.00 52.44 O ATOM 310 CB LYS A 21 -22.265 -8.531 -11.398 1.00 61.33 C ATOM 311 CG LYS A 21 -22.606 -7.892 -12.733 1.00 74.53 C ATOM 312 CD LYS A 21 -21.436 -7.096 -13.286 1.00 13.00 C ATOM 313 CE LYS A 21 -20.210 -7.973 -13.486 1.00 61.10 C ATOM 314 NZ LYS A 21 -20.465 -9.068 -14.462 1.00 65.24 N ATOM 0 H LYS A 21 -22.012 -6.913 -9.554 1.00 72.33 H new ATOM 0 HA LYS A 21 -24.275 -8.039 -10.814 1.00 22.51 H new ATOM 0 HB2 LYS A 21 -21.326 -8.114 -11.034 1.00 61.33 H new ATOM 0 HB3 LYS A 21 -22.103 -9.599 -11.546 1.00 61.33 H new ATOM 0 HG2 LYS A 21 -22.890 -8.666 -13.446 1.00 74.53 H new ATOM 0 HG3 LYS A 21 -23.469 -7.237 -12.614 1.00 74.53 H new ATOM 0 HD2 LYS A 21 -21.719 -6.643 -14.236 1.00 13.00 H new ATOM 0 HD3 LYS A 21 -21.194 -6.281 -12.604 1.00 13.00 H new ATOM 0 HE2 LYS A 21 -19.379 -7.361 -13.836 1.00 61.10 H new ATOM 0 HE3 LYS A 21 -19.910 -8.401 -12.530 1.00 61.10 H new ATOM 0 HZ1 LYS A 21 -19.566 -9.526 -14.712 1.00 65.24 H new ATOM 0 HZ2 LYS A 21 -21.105 -9.769 -14.037 1.00 65.24 H new ATOM 0 HZ3 LYS A 21 -20.903 -8.674 -15.319 1.00 65.24 H new ATOM 328 N ARG A 22 -22.591 -10.056 -8.797 1.00 64.32 N ATOM 329 CA ARG A 22 -22.691 -11.291 -8.029 1.00 20.14 C ATOM 330 C ARG A 22 -23.930 -11.278 -7.138 1.00 21.00 C ATOM 331 O ARG A 22 -24.477 -12.328 -6.801 1.00 72.22 O ATOM 332 CB ARG A 22 -21.438 -11.488 -7.174 1.00 65.30 C ATOM 333 CG ARG A 22 -21.259 -10.427 -6.100 1.00 74.42 C ATOM 334 CD ARG A 22 -20.317 -10.898 -5.003 1.00 42.45 C ATOM 335 NE ARG A 22 -20.316 -9.993 -3.857 1.00 41.53 N ATOM 336 CZ ARG A 22 -19.846 -10.324 -2.660 1.00 2.42 C ATOM 337 NH1 ARG A 22 -19.341 -11.532 -2.453 1.00 71.10 N ATOM 338 NH2 ARG A 22 -19.880 -9.445 -1.666 1.00 45.33 N ATOM 0 H ARG A 22 -21.712 -9.553 -8.675 1.00 64.32 H new ATOM 0 HA ARG A 22 -22.778 -12.120 -8.731 1.00 20.14 H new ATOM 0 HB2 ARG A 22 -21.483 -12.469 -6.700 1.00 65.30 H new ATOM 0 HB3 ARG A 22 -20.562 -11.487 -7.823 1.00 65.30 H new ATOM 0 HG2 ARG A 22 -20.868 -9.515 -6.550 1.00 74.42 H new ATOM 0 HG3 ARG A 22 -22.228 -10.179 -5.667 1.00 74.42 H new ATOM 0 HD2 ARG A 22 -20.611 -11.896 -4.677 1.00 42.45 H new ATOM 0 HD3 ARG A 22 -19.306 -10.978 -5.403 1.00 42.45 H new ATOM 0 HE ARG A 22 -20.697 -9.055 -3.983 1.00 41.53 H new ATOM 0 HH11 ARG A 22 -19.313 -12.210 -3.214 1.00 71.10 H new ATOM 0 HH12 ARG A 22 -18.981 -11.783 -1.532 1.00 71.10 H new ATOM 0 HH21 ARG A 22 -20.267 -8.514 -1.821 1.00 45.33 H new ATOM 0 HH22 ARG A 22 -19.519 -9.700 -0.747 1.00 45.33 H new ATOM 352 N LYS A 23 -24.367 -10.082 -6.759 1.00 51.10 N ATOM 353 CA LYS A 23 -25.541 -9.930 -5.908 1.00 75.22 C ATOM 354 C LYS A 23 -26.729 -10.699 -6.478 1.00 53.34 C ATOM 355 O LYS A 23 -27.289 -11.574 -5.818 1.00 20.10 O ATOM 356 CB LYS A 23 -25.902 -8.450 -5.760 1.00 24.30 C ATOM 357 CG LYS A 23 -26.412 -8.084 -4.377 1.00 61.01 C ATOM 358 CD LYS A 23 -27.827 -8.590 -4.153 1.00 11.12 C ATOM 359 CE LYS A 23 -28.832 -7.448 -4.145 1.00 33.43 C ATOM 360 NZ LYS A 23 -28.761 -6.638 -5.392 1.00 75.10 N ATOM 0 H LYS A 23 -23.925 -9.203 -7.028 1.00 51.10 H new ATOM 0 HA LYS A 23 -25.302 -10.339 -4.926 1.00 75.22 H new ATOM 0 HB2 LYS A 23 -25.023 -7.846 -5.986 1.00 24.30 H new ATOM 0 HB3 LYS A 23 -26.662 -8.195 -6.498 1.00 24.30 H new ATOM 0 HG2 LYS A 23 -25.750 -8.505 -3.621 1.00 61.01 H new ATOM 0 HG3 LYS A 23 -26.388 -7.001 -4.254 1.00 61.01 H new ATOM 0 HD2 LYS A 23 -28.089 -9.301 -4.937 1.00 11.12 H new ATOM 0 HD3 LYS A 23 -27.877 -9.127 -3.206 1.00 11.12 H new ATOM 0 HE2 LYS A 23 -29.838 -7.851 -4.030 1.00 33.43 H new ATOM 0 HE3 LYS A 23 -28.646 -6.806 -3.284 1.00 33.43 H new ATOM 0 HZ1 LYS A 23 -29.716 -6.324 -5.657 1.00 75.10 H new ATOM 0 HZ2 LYS A 23 -28.156 -5.808 -5.233 1.00 75.10 H new ATOM 0 HZ3 LYS A 23 -28.361 -7.216 -6.159 1.00 75.10 H new ATOM 374 N ARG A 24 -27.108 -10.367 -7.708 1.00 41.42 N ATOM 375 CA ARG A 24 -28.229 -11.026 -8.367 1.00 31.02 C ATOM 376 C ARG A 24 -27.778 -11.707 -9.656 1.00 14.12 C ATOM 377 O ARG A 24 -27.816 -12.932 -9.767 1.00 41.11 O ATOM 378 CB ARG A 24 -29.336 -10.015 -8.672 1.00 3.35 C ATOM 379 CG ARG A 24 -29.433 -8.892 -7.651 1.00 61.33 C ATOM 380 CD ARG A 24 -30.878 -8.489 -7.402 1.00 61.24 C ATOM 381 NE ARG A 24 -31.609 -8.275 -8.649 1.00 22.24 N ATOM 382 CZ ARG A 24 -32.926 -8.112 -8.709 1.00 63.14 C ATOM 383 NH1 ARG A 24 -33.652 -8.138 -7.601 1.00 12.04 N ATOM 384 NH2 ARG A 24 -33.518 -7.922 -9.881 1.00 75.13 N ATOM 0 H ARG A 24 -26.655 -9.645 -8.268 1.00 41.42 H new ATOM 0 HA ARG A 24 -28.618 -11.787 -7.691 1.00 31.02 H new ATOM 0 HB2 ARG A 24 -29.162 -9.584 -9.658 1.00 3.35 H new ATOM 0 HB3 ARG A 24 -30.292 -10.538 -8.717 1.00 3.35 H new ATOM 0 HG2 ARG A 24 -28.976 -9.210 -6.714 1.00 61.33 H new ATOM 0 HG3 ARG A 24 -28.869 -8.029 -8.003 1.00 61.33 H new ATOM 0 HD2 ARG A 24 -31.375 -9.264 -6.819 1.00 61.24 H new ATOM 0 HD3 ARG A 24 -30.902 -7.577 -6.806 1.00 61.24 H new ATOM 0 HE ARG A 24 -31.079 -8.249 -9.520 1.00 22.24 H new ATOM 0 HH11 ARG A 24 -33.200 -8.283 -6.698 1.00 12.04 H new ATOM 0 HH12 ARG A 24 -34.663 -8.012 -7.651 1.00 12.04 H new ATOM 0 HH21 ARG A 24 -32.962 -7.901 -10.736 1.00 75.13 H new ATOM 0 HH22 ARG A 24 -34.529 -7.797 -9.927 1.00 75.13 H new ATOM 398 N GLN A 25 -27.354 -10.904 -10.626 1.00 3.21 N ATOM 399 CA GLN A 25 -26.897 -11.429 -11.907 1.00 73.32 C ATOM 400 C GLN A 25 -25.709 -12.367 -11.719 1.00 12.11 C ATOM 401 O GLN A 25 -25.301 -12.647 -10.592 1.00 71.22 O ATOM 402 CB GLN A 25 -26.514 -10.283 -12.845 1.00 71.41 C ATOM 403 CG GLN A 25 -27.414 -10.169 -14.065 1.00 10.31 C ATOM 404 CD GLN A 25 -28.688 -9.399 -13.780 1.00 12.52 C ATOM 405 OE1 GLN A 25 -28.655 -8.195 -13.524 1.00 15.52 O ATOM 406 NE2 GLN A 25 -29.821 -10.091 -13.823 1.00 2.54 N ATOM 0 H GLN A 25 -27.317 -9.888 -10.549 1.00 3.21 H new ATOM 0 HA GLN A 25 -27.716 -11.995 -12.352 1.00 73.32 H new ATOM 0 HB2 GLN A 25 -26.546 -9.345 -12.291 1.00 71.41 H new ATOM 0 HB3 GLN A 25 -25.485 -10.423 -13.175 1.00 71.41 H new ATOM 0 HG2 GLN A 25 -26.868 -9.676 -14.870 1.00 10.31 H new ATOM 0 HG3 GLN A 25 -27.669 -11.168 -14.418 1.00 10.31 H new ATOM 0 HE21 GLN A 25 -29.802 -11.088 -14.039 1.00 2.54 H new ATOM 0 HE22 GLN A 25 -30.710 -9.626 -13.640 1.00 2.54 H new ATOM 415 N GLN A 26 -25.160 -12.848 -12.829 1.00 62.32 N ATOM 416 CA GLN A 26 -24.019 -13.755 -12.785 1.00 70.43 C ATOM 417 C GLN A 26 -22.891 -13.255 -13.682 1.00 31.42 C ATOM 418 O GLN A 26 -21.782 -12.994 -13.215 1.00 22.53 O ATOM 419 CB GLN A 26 -24.442 -15.162 -13.214 1.00 0.41 C ATOM 420 CG GLN A 26 -24.986 -15.228 -14.632 1.00 1.41 C ATOM 421 CD GLN A 26 -26.500 -15.281 -14.674 1.00 73.32 C ATOM 422 OE1 GLN A 26 -27.151 -14.369 -15.184 1.00 14.23 O ATOM 423 NE2 GLN A 26 -27.070 -16.354 -14.138 1.00 31.04 N ATOM 0 H GLN A 26 -25.486 -12.625 -13.769 1.00 62.32 H new ATOM 0 HA GLN A 26 -23.654 -13.790 -11.758 1.00 70.43 H new ATOM 0 HB2 GLN A 26 -23.586 -15.831 -13.131 1.00 0.41 H new ATOM 0 HB3 GLN A 26 -25.202 -15.530 -12.525 1.00 0.41 H new ATOM 0 HG2 GLN A 26 -24.641 -14.358 -15.190 1.00 1.41 H new ATOM 0 HG3 GLN A 26 -24.581 -16.108 -15.132 1.00 1.41 H new ATOM 0 HE21 GLN A 26 -26.492 -17.086 -13.726 1.00 31.04 H new ATOM 0 HE22 GLN A 26 -28.086 -16.446 -14.139 1.00 31.04 H new TER 432 GLN A 26