USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 224 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 : X 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ 160:sc= -0.0178 (180deg=-0.476) USER MOD Single : X 11 LYS NZ :NH3+ -162:sc= -0.0133 (180deg=-0.281) USER MOD Single : X 12 ASN :FLIP amide:sc= -2.58 F(o=-7!,f=-2.6) USER MOD Single : X 15 LYS NZ :NH3+ -136:sc= -2.79! (180deg=-6.09!) USER MOD Single : X 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 42 N GLU X 4 44.923 12.985 -6.453 1.00 0.00 N ATOM 43 CA GLU X 4 45.825 12.429 -7.442 1.00 0.00 C ATOM 44 C GLU X 4 46.879 13.465 -7.677 1.00 0.00 C ATOM 45 O GLU X 4 47.320 13.731 -8.795 1.00 0.00 O ATOM 46 CB GLU X 4 45.123 12.077 -8.743 1.00 0.00 C ATOM 47 CG GLU X 4 43.949 11.129 -8.472 1.00 0.00 C ATOM 48 CD GLU X 4 42.788 11.906 -7.848 1.00 0.00 C ATOM 49 OE1 GLU X 4 42.573 13.036 -8.250 1.00 0.00 O ATOM 50 OE2 GLU X 4 42.131 11.354 -6.980 1.00 0.00 O ATOM 0 HA GLU X 4 46.246 11.493 -7.075 1.00 0.00 H new ATOM 0 HB2 GLU X 4 44.763 12.985 -9.227 1.00 0.00 H new ATOM 0 HB3 GLU X 4 45.828 11.608 -9.429 1.00 0.00 H new ATOM 0 HG2 GLU X 4 43.627 10.660 -9.402 1.00 0.00 H new ATOM 0 HG3 GLU X 4 44.264 10.328 -7.803 1.00 0.00 H new ATOM 57 N LYS X 5 47.288 14.009 -6.549 1.00 0.00 N ATOM 58 CA LYS X 5 48.324 15.007 -6.468 1.00 0.00 C ATOM 59 C LYS X 5 49.608 14.420 -7.001 1.00 0.00 C ATOM 60 O LYS X 5 50.697 14.917 -6.738 1.00 0.00 O ATOM 61 CB LYS X 5 48.496 15.315 -4.980 1.00 0.00 C ATOM 62 CG LYS X 5 49.707 16.247 -4.719 1.00 0.00 C ATOM 63 CD LYS X 5 49.465 17.093 -3.463 1.00 0.00 C ATOM 64 CE LYS X 5 50.741 17.859 -3.105 1.00 0.00 C ATOM 65 NZ LYS X 5 50.550 18.556 -1.801 1.00 0.00 N ATOM 0 H LYS X 5 46.896 13.759 -5.641 1.00 0.00 H new ATOM 0 HA LYS X 5 48.076 15.901 -7.040 1.00 0.00 H new ATOM 0 HB2 LYS X 5 47.589 15.783 -4.599 1.00 0.00 H new ATOM 0 HB3 LYS X 5 48.629 14.384 -4.429 1.00 0.00 H new ATOM 0 HG2 LYS X 5 50.613 15.653 -4.597 1.00 0.00 H new ATOM 0 HG3 LYS X 5 49.866 16.897 -5.579 1.00 0.00 H new ATOM 0 HD2 LYS X 5 48.646 17.791 -3.635 1.00 0.00 H new ATOM 0 HD3 LYS X 5 49.168 16.452 -2.633 1.00 0.00 H new ATOM 0 HE2 LYS X 5 51.585 17.172 -3.043 1.00 0.00 H new ATOM 0 HE3 LYS X 5 50.975 18.582 -3.886 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 51.416 19.077 -1.556 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 49.755 19.222 -1.877 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 50.346 17.856 -1.060 1.00 0.00 H new ATOM 79 N ILE X 6 49.473 13.288 -7.666 1.00 0.00 N ATOM 80 CA ILE X 6 50.605 12.561 -8.111 1.00 0.00 C ATOM 81 C ILE X 6 51.191 12.033 -6.838 1.00 0.00 C ATOM 82 O ILE X 6 52.364 11.672 -6.772 1.00 0.00 O ATOM 83 CB ILE X 6 51.640 13.405 -8.911 1.00 0.00 C ATOM 84 CG1 ILE X 6 50.903 14.327 -9.908 1.00 0.00 C ATOM 85 CG2 ILE X 6 52.579 12.463 -9.690 1.00 0.00 C ATOM 86 CD1 ILE X 6 51.906 14.994 -10.860 1.00 0.00 C ATOM 0 H ILE X 6 48.575 12.865 -7.902 1.00 0.00 H new ATOM 0 HA ILE X 6 50.322 11.788 -8.826 1.00 0.00 H new ATOM 0 HB ILE X 6 52.221 14.012 -8.217 1.00 0.00 H new ATOM 0 HG12 ILE X 6 50.178 13.749 -10.480 1.00 0.00 H new ATOM 0 HG13 ILE X 6 50.345 15.089 -9.364 1.00 0.00 H new ATOM 0 HG21 ILE X 6 53.304 13.054 -10.250 1.00 0.00 H new ATOM 0 HG22 ILE X 6 53.104 11.813 -8.990 1.00 0.00 H new ATOM 0 HG23 ILE X 6 51.994 11.856 -10.381 1.00 0.00 H new ATOM 0 HD11 ILE X 6 51.372 15.640 -11.556 1.00 0.00 H new ATOM 0 HD12 ILE X 6 52.615 15.589 -10.284 1.00 0.00 H new ATOM 0 HD13 ILE X 6 52.444 14.227 -11.417 1.00 0.00 H new ATOM 98 N ARG X 7 50.322 11.971 -5.783 1.00 0.00 N ATOM 99 CA ARG X 7 50.766 11.473 -4.537 1.00 0.00 C ATOM 100 C ARG X 7 49.662 10.986 -3.667 1.00 0.00 C ATOM 101 O ARG X 7 49.858 10.200 -2.780 1.00 0.00 O ATOM 102 CB ARG X 7 51.294 12.485 -3.723 1.00 0.00 C ATOM 103 CG ARG X 7 52.481 13.225 -4.357 1.00 0.00 C ATOM 104 CD ARG X 7 53.168 14.093 -3.300 1.00 0.00 C ATOM 105 NE ARG X 7 54.443 14.626 -3.855 1.00 0.00 N ATOM 106 CZ ARG X 7 55.187 15.421 -3.135 1.00 0.00 C ATOM 107 NH1 ARG X 7 55.484 15.101 -1.906 1.00 0.00 N ATOM 108 NH2 ARG X 7 55.635 16.536 -3.647 1.00 0.00 N ATOM 0 H ARG X 7 49.345 12.262 -5.813 1.00 0.00 H new ATOM 0 HA ARG X 7 51.472 10.697 -4.832 1.00 0.00 H new ATOM 0 HB2 ARG X 7 50.507 13.204 -3.495 1.00 0.00 H new ATOM 0 HB3 ARG X 7 51.612 12.049 -2.776 1.00 0.00 H new ATOM 0 HG2 ARG X 7 53.190 12.508 -4.771 1.00 0.00 H new ATOM 0 HG3 ARG X 7 52.136 13.846 -5.184 1.00 0.00 H new ATOM 0 HD2 ARG X 7 52.514 14.914 -3.006 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.365 13.506 -2.403 1.00 0.00 H new ATOM 0 HE ARG X 7 54.735 14.370 -4.798 1.00 0.00 H new ATOM 0 HH11 ARG X 7 55.135 14.229 -1.507 1.00 0.00 H new ATOM 0 HH12 ARG X 7 56.065 15.722 -1.344 1.00 0.00 H new ATOM 0 HH21 ARG X 7 55.403 16.785 -4.609 1.00 0.00 H new ATOM 0 HH22 ARG X 7 56.216 17.158 -3.085 1.00 0.00 H new ATOM 122 N LYS X 8 48.551 11.503 -3.956 1.00 0.00 N ATOM 123 CA LYS X 8 47.296 11.162 -3.342 1.00 0.00 C ATOM 124 C LYS X 8 46.930 10.045 -4.223 1.00 0.00 C ATOM 125 O LYS X 8 46.383 8.996 -3.867 1.00 0.00 O ATOM 126 CB LYS X 8 46.491 12.232 -3.724 1.00 0.00 C ATOM 127 CG LYS X 8 45.036 12.152 -3.200 1.00 0.00 C ATOM 128 CD LYS X 8 44.249 10.969 -3.807 1.00 0.00 C ATOM 129 CE LYS X 8 42.726 11.218 -3.718 1.00 0.00 C ATOM 130 NZ LYS X 8 42.029 9.912 -3.539 1.00 0.00 N ATOM 0 H LYS X 8 48.458 12.225 -4.670 1.00 0.00 H new ATOM 0 HA LYS X 8 47.259 10.960 -2.271 1.00 0.00 H new ATOM 0 HB2 LYS X 8 46.943 13.157 -3.367 1.00 0.00 H new ATOM 0 HB3 LYS X 8 46.471 12.286 -4.812 1.00 0.00 H new ATOM 0 HG2 LYS X 8 45.050 12.055 -2.114 1.00 0.00 H new ATOM 0 HG3 LYS X 8 44.519 13.084 -3.431 1.00 0.00 H new ATOM 0 HD2 LYS X 8 44.539 10.830 -4.849 1.00 0.00 H new ATOM 0 HD3 LYS X 8 44.503 10.049 -3.280 1.00 0.00 H new ATOM 0 HE2 LYS X 8 42.501 11.882 -2.883 1.00 0.00 H new ATOM 0 HE3 LYS X 8 42.372 11.713 -4.623 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 41.003 10.071 -3.478 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 42.236 9.294 -4.350 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 42.361 9.458 -2.664 1.00 0.00 H new ATOM 144 N LYS X 9 47.612 10.291 -5.402 1.00 0.00 N ATOM 145 CA LYS X 9 47.759 9.324 -6.423 1.00 0.00 C ATOM 146 C LYS X 9 48.235 8.255 -5.577 1.00 0.00 C ATOM 147 O LYS X 9 48.163 7.072 -5.877 1.00 0.00 O ATOM 148 CB LYS X 9 48.899 9.714 -7.332 1.00 0.00 C ATOM 149 CG LYS X 9 49.124 8.619 -8.378 1.00 0.00 C ATOM 150 CD LYS X 9 50.200 9.065 -9.374 1.00 0.00 C ATOM 151 CE LYS X 9 50.662 7.865 -10.206 1.00 0.00 C ATOM 152 NZ LYS X 9 49.473 7.163 -10.766 1.00 0.00 N ATOM 0 H LYS X 9 48.055 11.185 -5.616 1.00 0.00 H new ATOM 0 HA LYS X 9 46.886 9.144 -7.051 1.00 0.00 H new ATOM 0 HB2 LYS X 9 48.676 10.660 -7.825 1.00 0.00 H new ATOM 0 HB3 LYS X 9 49.807 9.864 -6.748 1.00 0.00 H new ATOM 0 HG2 LYS X 9 49.429 7.694 -7.889 1.00 0.00 H new ATOM 0 HG3 LYS X 9 48.193 8.409 -8.904 1.00 0.00 H new ATOM 0 HD2 LYS X 9 49.804 9.842 -10.028 1.00 0.00 H new ATOM 0 HD3 LYS X 9 51.046 9.497 -8.840 1.00 0.00 H new ATOM 0 HE2 LYS X 9 51.315 8.198 -11.013 1.00 0.00 H new ATOM 0 HE3 LYS X 9 51.243 7.182 -9.587 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 49.764 6.582 -11.578 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 49.054 6.553 -10.035 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 48.770 7.864 -11.076 1.00 0.00 H new ATOM 166 N LEU X 10 48.662 8.820 -4.403 1.00 0.00 N ATOM 167 CA LEU X 10 49.119 7.952 -3.277 1.00 0.00 C ATOM 168 C LEU X 10 50.639 7.755 -3.295 1.00 0.00 C ATOM 169 O LEU X 10 51.152 6.790 -2.750 1.00 0.00 O ATOM 170 CB LEU X 10 48.294 6.587 -3.189 1.00 0.00 C ATOM 171 CG LEU X 10 49.092 5.273 -3.460 1.00 0.00 C ATOM 172 CD1 LEU X 10 48.115 4.100 -3.322 1.00 0.00 C ATOM 173 CD2 LEU X 10 49.729 5.211 -4.872 1.00 0.00 C ATOM 0 H LEU X 10 48.698 9.823 -4.220 1.00 0.00 H new ATOM 0 HA LEU X 10 48.898 8.477 -2.348 1.00 0.00 H new ATOM 0 HB2 LEU X 10 47.852 6.519 -2.195 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.471 6.639 -3.901 1.00 0.00 H new ATOM 0 HG LEU X 10 49.911 5.232 -2.742 1.00 0.00 H new ATOM 0 HD11 LEU X 10 48.642 3.164 -3.506 1.00 0.00 H new ATOM 0 HD12 LEU X 10 47.698 4.090 -2.315 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.309 4.211 -4.047 1.00 0.00 H new ATOM 0 HD21 LEU X 10 50.267 4.270 -4.988 1.00 0.00 H new ATOM 0 HD22 LEU X 10 48.946 5.277 -5.628 1.00 0.00 H new ATOM 0 HD23 LEU X 10 50.423 6.043 -4.995 1.00 0.00 H new ATOM 185 N LYS X 11 51.403 8.728 -3.834 1.00 0.00 N ATOM 186 CA LYS X 11 52.871 8.595 -3.752 1.00 0.00 C ATOM 187 C LYS X 11 53.151 8.419 -2.314 1.00 0.00 C ATOM 188 O LYS X 11 53.927 7.572 -1.878 1.00 0.00 O ATOM 189 CB LYS X 11 53.614 9.901 -4.097 1.00 0.00 C ATOM 190 CG LYS X 11 55.152 9.756 -3.948 1.00 0.00 C ATOM 191 CD LYS X 11 55.748 9.059 -5.180 1.00 0.00 C ATOM 192 CE LYS X 11 57.273 9.023 -5.059 1.00 0.00 C ATOM 193 NZ LYS X 11 57.821 10.394 -5.254 1.00 0.00 N ATOM 0 H LYS X 11 51.056 9.565 -4.303 1.00 0.00 H new ATOM 0 HA LYS X 11 53.185 7.800 -4.428 1.00 0.00 H new ATOM 0 HB2 LYS X 11 53.376 10.194 -5.120 1.00 0.00 H new ATOM 0 HB3 LYS X 11 53.261 10.701 -3.446 1.00 0.00 H new ATOM 0 HG2 LYS X 11 55.606 10.739 -3.824 1.00 0.00 H new ATOM 0 HG3 LYS X 11 55.384 9.183 -3.051 1.00 0.00 H new ATOM 0 HD2 LYS X 11 55.355 8.046 -5.263 1.00 0.00 H new ATOM 0 HD3 LYS X 11 55.457 9.589 -6.087 1.00 0.00 H new ATOM 0 HE2 LYS X 11 57.561 8.641 -4.080 1.00 0.00 H new ATOM 0 HE3 LYS X 11 57.691 8.344 -5.802 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 58.835 10.334 -5.476 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 57.322 10.859 -6.039 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 57.689 10.948 -4.384 1.00 0.00 H new ATOM 207 N ASN X 12 52.492 9.318 -1.609 1.00 0.00 N ATOM 208 CA ASN X 12 52.659 9.376 -0.167 1.00 0.00 C ATOM 209 C ASN X 12 51.886 10.517 0.395 1.00 0.00 C ATOM 210 O ASN X 12 51.801 10.675 1.609 1.00 0.00 O ATOM 211 CB ASN X 12 54.146 9.511 0.197 1.00 0.00 C ATOM 212 CG ASN X 12 54.800 10.580 -0.683 1.00 0.00 C ATOM 213 OD1 ASN X 12 54.133 11.659 -0.989 1.00 0.00 O flip ATOM 214 ND2 ASN X 12 55.934 10.432 -1.095 1.00 0.00 N flip ATOM 0 H ASN X 12 51.848 10.006 -1.999 1.00 0.00 H new ATOM 0 HA ASN X 12 52.280 8.449 0.263 1.00 0.00 H new ATOM 0 HB2 ASN X 12 54.250 9.779 1.248 1.00 0.00 H new ATOM 0 HB3 ASN X 12 54.652 8.555 0.060 1.00 0.00 H new ATOM 0 HD21 ASN X 12 56.457 9.589 -0.857 1.00 0.00 H new ATOM 0 HD22 ASN X 12 56.362 11.150 -1.679 1.00 0.00 H new ATOM 221 N GLU X 13 51.253 11.281 -0.474 1.00 0.00 N ATOM 222 CA GLU X 13 50.411 12.389 0.061 1.00 0.00 C ATOM 223 C GLU X 13 49.476 11.705 1.017 1.00 0.00 C ATOM 224 O GLU X 13 49.197 12.174 2.120 1.00 0.00 O ATOM 225 CB GLU X 13 49.634 13.181 -0.999 1.00 0.00 C ATOM 226 CG GLU X 13 48.536 14.042 -0.349 1.00 0.00 C ATOM 227 CD GLU X 13 49.127 14.871 0.795 1.00 0.00 C ATOM 228 OE1 GLU X 13 50.251 15.324 0.652 1.00 0.00 O ATOM 229 OE2 GLU X 13 48.446 15.039 1.793 1.00 0.00 O ATOM 0 H GLU X 13 51.284 11.187 -1.489 1.00 0.00 H new ATOM 0 HA GLU X 13 51.040 13.150 0.522 1.00 0.00 H new ATOM 0 HB2 GLU X 13 50.320 13.819 -1.556 1.00 0.00 H new ATOM 0 HB3 GLU X 13 49.185 12.493 -1.716 1.00 0.00 H new ATOM 0 HG2 GLU X 13 48.091 14.701 -1.094 1.00 0.00 H new ATOM 0 HG3 GLU X 13 47.738 13.403 0.029 1.00 0.00 H new ATOM 236 N ILE X 14 49.141 10.496 0.597 1.00 0.00 N ATOM 237 CA ILE X 14 48.382 9.588 1.397 1.00 0.00 C ATOM 238 C ILE X 14 48.543 8.210 0.776 1.00 0.00 C ATOM 239 O ILE X 14 47.568 7.587 0.357 1.00 0.00 O ATOM 240 CB ILE X 14 46.871 9.940 1.539 1.00 0.00 C ATOM 241 CG1 ILE X 14 46.259 10.244 0.159 1.00 0.00 C ATOM 242 CG2 ILE X 14 46.674 11.149 2.479 1.00 0.00 C ATOM 243 CD1 ILE X 14 44.728 10.160 0.235 1.00 0.00 C ATOM 0 H ILE X 14 49.397 10.127 -0.319 1.00 0.00 H new ATOM 0 HA ILE X 14 48.768 9.640 2.415 1.00 0.00 H new ATOM 0 HB ILE X 14 46.363 9.078 1.971 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.561 11.238 -0.171 1.00 0.00 H new ATOM 0 HG13 ILE X 14 46.634 9.535 -0.579 1.00 0.00 H new ATOM 0 HG21 ILE X 14 45.611 11.376 2.562 1.00 0.00 H new ATOM 0 HG22 ILE X 14 47.073 10.912 3.465 1.00 0.00 H new ATOM 0 HG23 ILE X 14 47.199 12.014 2.074 1.00 0.00 H new ATOM 0 HD11 ILE X 14 44.303 10.376 -0.745 1.00 0.00 H new ATOM 0 HD12 ILE X 14 44.434 9.157 0.545 1.00 0.00 H new ATOM 0 HD13 ILE X 14 44.359 10.887 0.959 1.00 0.00 H new ATOM 255 N LYS X 15 49.808 7.744 0.672 1.00 0.00 N ATOM 256 CA LYS X 15 50.073 6.448 0.033 1.00 0.00 C ATOM 257 C LYS X 15 49.187 5.404 0.487 1.00 0.00 C ATOM 258 O LYS X 15 48.889 4.384 -0.135 1.00 0.00 O ATOM 259 CB LYS X 15 51.547 6.004 0.133 1.00 0.00 C ATOM 260 CG LYS X 15 51.709 4.483 -0.078 1.00 0.00 C ATOM 261 CD LYS X 15 53.184 4.140 -0.333 1.00 0.00 C ATOM 262 CE LYS X 15 54.056 4.668 0.814 1.00 0.00 C ATOM 263 NZ LYS X 15 54.281 6.131 0.634 1.00 0.00 N ATOM 0 H LYS X 15 50.635 8.234 1.013 1.00 0.00 H new ATOM 0 HA LYS X 15 49.864 6.616 -1.024 1.00 0.00 H new ATOM 0 HB2 LYS X 15 52.138 6.538 -0.611 1.00 0.00 H new ATOM 0 HB3 LYS X 15 51.943 6.278 1.111 1.00 0.00 H new ATOM 0 HG2 LYS X 15 51.349 3.946 0.800 1.00 0.00 H new ATOM 0 HG3 LYS X 15 51.101 4.158 -0.922 1.00 0.00 H new ATOM 0 HD2 LYS X 15 53.304 3.060 -0.423 1.00 0.00 H new ATOM 0 HD3 LYS X 15 53.509 4.577 -1.277 1.00 0.00 H new ATOM 0 HE2 LYS X 15 53.570 4.479 1.771 1.00 0.00 H new ATOM 0 HE3 LYS X 15 55.010 4.142 0.832 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 55.280 6.353 0.816 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 54.038 6.402 -0.340 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 53.682 6.659 1.300 1.00 0.00 H new ATOM 277 N LYS X 16 48.867 5.712 1.569 1.00 0.00 N ATOM 278 CA LYS X 16 48.019 4.904 2.403 1.00 0.00 C ATOM 279 C LYS X 16 47.540 5.787 3.468 1.00 0.00 C ATOM 280 O LYS X 16 46.808 5.394 4.370 1.00 0.00 O ATOM 281 CB LYS X 16 48.970 3.905 3.016 1.00 0.00 C ATOM 282 CG LYS X 16 48.317 3.133 4.180 1.00 0.00 C ATOM 283 CD LYS X 16 49.081 1.830 4.440 1.00 0.00 C ATOM 284 CE LYS X 16 48.515 1.144 5.684 1.00 0.00 C ATOM 285 NZ LYS X 16 49.133 -0.205 5.833 1.00 0.00 N ATOM 0 H LYS X 16 49.164 6.582 2.011 1.00 0.00 H new ATOM 0 HA LYS X 16 47.184 4.433 1.885 1.00 0.00 H new ATOM 0 HB2 LYS X 16 49.299 3.201 2.252 1.00 0.00 H new ATOM 0 HB3 LYS X 16 49.859 4.423 3.377 1.00 0.00 H new ATOM 0 HG2 LYS X 16 48.315 3.749 5.080 1.00 0.00 H new ATOM 0 HG3 LYS X 16 47.276 2.913 3.942 1.00 0.00 H new ATOM 0 HD2 LYS X 16 48.997 1.169 3.578 1.00 0.00 H new ATOM 0 HD3 LYS X 16 50.142 2.040 4.579 1.00 0.00 H new ATOM 0 HE2 LYS X 16 48.717 1.748 6.569 1.00 0.00 H new ATOM 0 HE3 LYS X 16 47.432 1.052 5.601 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 48.748 -0.672 6.679 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 48.919 -0.780 4.993 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 50.164 -0.106 5.931 1.00 0.00 H new ATOM 299 N LYS X 17 48.194 6.921 3.384 1.00 0.00 N ATOM 300 CA LYS X 17 48.208 7.961 4.311 1.00 0.00 C ATOM 301 C LYS X 17 49.684 8.037 4.444 1.00 0.00 C ATOM 302 O LYS X 17 50.201 8.002 5.492 1.00 0.00 O ATOM 303 CB LYS X 17 47.358 7.656 5.556 1.00 0.00 C ATOM 304 CG LYS X 17 45.844 7.733 5.197 1.00 0.00 C ATOM 305 CD LYS X 17 45.025 6.908 6.198 1.00 0.00 C ATOM 306 CE LYS X 17 43.535 7.170 5.975 1.00 0.00 C ATOM 307 NZ LYS X 17 42.739 6.380 6.956 1.00 0.00 N ATOM 0 H LYS X 17 48.778 7.131 2.575 1.00 0.00 H new ATOM 0 HA LYS X 17 47.746 8.916 4.061 1.00 0.00 H new ATOM 0 HB2 LYS X 17 47.600 6.664 5.938 1.00 0.00 H new ATOM 0 HB3 LYS X 17 47.589 8.368 6.348 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.511 8.771 5.210 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.682 7.359 4.186 1.00 0.00 H new ATOM 0 HD2 LYS X 17 45.241 5.847 6.074 1.00 0.00 H new ATOM 0 HD3 LYS X 17 45.303 7.173 7.218 1.00 0.00 H new ATOM 0 HE2 LYS X 17 43.321 8.233 6.089 1.00 0.00 H new ATOM 0 HE3 LYS X 17 43.255 6.895 4.958 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 41.726 6.558 6.804 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 42.936 5.367 6.827 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 42.999 6.663 7.922 1.00 0.00 H new ATOM 321 N GLY X 18 50.455 8.083 3.330 1.00 0.00 N ATOM 322 CA GLY X 18 51.890 8.115 3.525 1.00 0.00 C ATOM 323 C GLY X 18 52.306 7.043 4.477 1.00 0.00 C ATOM 324 O GLY X 18 53.423 7.094 4.980 1.00 0.00 O ATOM 0 H GLY X 18 50.124 8.097 2.365 1.00 0.00 H new ATOM 0 HA2 GLY X 18 52.397 7.980 2.570 1.00 0.00 H new ATOM 0 HA3 GLY X 18 52.190 9.090 3.910 1.00 0.00 H new ATOM 328 N ARG X 19 51.294 6.185 4.827 1.00 0.00 N ATOM 329 CA ARG X 19 51.377 5.177 5.877 1.00 0.00 C ATOM 330 C ARG X 19 50.223 5.431 6.849 1.00 0.00 C ATOM 331 O ARG X 19 49.588 4.515 7.373 1.00 0.00 O ATOM 332 CB ARG X 19 52.569 5.481 6.739 1.00 0.00 C ATOM 333 CG ARG X 19 52.663 4.590 8.002 1.00 0.00 C ATOM 334 CD ARG X 19 52.424 3.117 7.645 1.00 0.00 C ATOM 335 NE ARG X 19 53.157 2.779 6.390 1.00 0.00 N ATOM 336 CZ ARG X 19 54.455 2.642 6.406 1.00 0.00 C ATOM 337 NH1 ARG X 19 55.171 3.111 5.421 1.00 0.00 N ATOM 338 NH2 ARG X 19 55.035 2.036 7.406 1.00 0.00 N ATOM 0 H ARG X 19 50.387 6.196 4.361 1.00 0.00 H new ATOM 0 HA ARG X 19 51.393 4.187 5.420 1.00 0.00 H new ATOM 0 HB2 ARG X 19 53.476 5.356 6.148 1.00 0.00 H new ATOM 0 HB3 ARG X 19 52.529 6.527 7.044 1.00 0.00 H new ATOM 0 HG2 ARG X 19 53.645 4.703 8.461 1.00 0.00 H new ATOM 0 HG3 ARG X 19 51.928 4.915 8.738 1.00 0.00 H new ATOM 0 HD2 ARG X 19 52.762 2.476 8.459 1.00 0.00 H new ATOM 0 HD3 ARG X 19 51.358 2.932 7.516 1.00 0.00 H new ATOM 0 HE ARG X 19 52.643 2.655 5.518 1.00 0.00 H new ATOM 0 HH11 ARG X 19 54.716 3.584 4.640 1.00 0.00 H new ATOM 0 HH12 ARG X 19 56.185 3.005 5.432 1.00 0.00 H new ATOM 0 HH21 ARG X 19 54.474 1.669 8.175 1.00 0.00 H new ATOM 0 HH22 ARG X 19 56.049 1.929 7.418 1.00 0.00 H new ATOM 352 N LYS X 20 50.055 6.741 7.140 1.00 0.00 N ATOM 353 CA LYS X 20 49.080 7.207 8.133 1.00 0.00 C ATOM 354 C LYS X 20 49.231 8.683 8.009 1.00 0.00 C ATOM 355 O LYS X 20 49.168 9.425 8.974 1.00 0.00 O ATOM 356 CB LYS X 20 49.470 6.722 9.553 1.00 0.00 C ATOM 357 CG LYS X 20 48.260 6.796 10.499 1.00 0.00 C ATOM 358 CD LYS X 20 48.587 6.081 11.817 1.00 0.00 C ATOM 359 CE LYS X 20 49.713 6.814 12.560 1.00 0.00 C ATOM 360 NZ LYS X 20 49.690 6.422 13.998 1.00 0.00 N ATOM 0 H LYS X 20 50.587 7.490 6.696 1.00 0.00 H new ATOM 0 HA LYS X 20 48.063 6.846 7.977 1.00 0.00 H new ATOM 0 HB2 LYS X 20 49.839 5.698 9.505 1.00 0.00 H new ATOM 0 HB3 LYS X 20 50.282 7.336 9.943 1.00 0.00 H new ATOM 0 HG2 LYS X 20 48.002 7.837 10.694 1.00 0.00 H new ATOM 0 HG3 LYS X 20 47.391 6.334 10.030 1.00 0.00 H new ATOM 0 HD2 LYS X 20 47.697 6.037 12.445 1.00 0.00 H new ATOM 0 HD3 LYS X 20 48.886 5.052 11.615 1.00 0.00 H new ATOM 0 HE2 LYS X 20 50.678 6.565 12.119 1.00 0.00 H new ATOM 0 HE3 LYS X 20 49.587 7.892 12.463 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 50.452 6.917 14.505 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 48.772 6.681 14.414 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 49.830 5.395 14.080 1.00 0.00 H new ATOM 374 N ALA X 21 49.548 9.002 6.741 1.00 0.00 N ATOM 375 CA ALA X 21 49.899 10.287 6.243 1.00 0.00 C ATOM 376 C ALA X 21 51.261 10.490 6.515 1.00 0.00 C ATOM 377 O ALA X 21 51.711 11.523 6.201 1.00 0.00 O ATOM 378 CB ALA X 21 49.123 11.378 6.763 1.00 0.00 C ATOM 0 H ALA X 21 49.558 8.295 6.006 1.00 0.00 H new ATOM 0 HA ALA X 21 49.683 10.286 5.175 1.00 0.00 H new ATOM 0 HB1 ALA X 21 49.468 12.313 6.322 1.00 0.00 H new ATOM 0 HB2 ALA X 21 48.072 11.227 6.517 1.00 0.00 H new ATOM 0 HB3 ALA X 21 49.239 11.423 7.846 1.00 0.00 H new ATOM 384 N VAL X 22 51.912 9.565 7.089 1.00 0.00 N ATOM 385 CA VAL X 22 53.322 9.759 7.435 1.00 0.00 C ATOM 386 C VAL X 22 54.107 10.474 6.367 1.00 0.00 C ATOM 387 O VAL X 22 55.335 10.457 6.339 1.00 0.00 O ATOM 388 CB VAL X 22 54.077 8.500 7.942 1.00 0.00 C ATOM 389 CG1 VAL X 22 55.503 8.879 8.439 1.00 0.00 C ATOM 390 CG2 VAL X 22 53.276 7.889 9.108 1.00 0.00 C ATOM 0 H VAL X 22 51.526 8.656 7.344 1.00 0.00 H new ATOM 0 HA VAL X 22 53.259 10.416 8.303 1.00 0.00 H new ATOM 0 HB VAL X 22 54.175 7.784 7.126 1.00 0.00 H new ATOM 0 HG11 VAL X 22 56.016 7.984 8.790 1.00 0.00 H new ATOM 0 HG12 VAL X 22 56.068 9.323 7.619 1.00 0.00 H new ATOM 0 HG13 VAL X 22 55.425 9.596 9.256 1.00 0.00 H new ATOM 0 HG21 VAL X 22 53.791 7.002 9.478 1.00 0.00 H new ATOM 0 HG22 VAL X 22 53.189 8.620 9.912 1.00 0.00 H new ATOM 0 HG23 VAL X 22 52.281 7.612 8.760 1.00 0.00 H new ATOM 400 N ILE X 23 53.370 11.295 5.643 1.00 0.00 N ATOM 401 CA ILE X 23 53.964 12.257 4.736 1.00 0.00 C ATOM 402 C ILE X 23 53.265 13.520 5.084 1.00 0.00 C ATOM 403 O ILE X 23 53.465 14.621 4.575 1.00 0.00 O ATOM 404 CB ILE X 23 53.963 11.870 3.222 1.00 0.00 C ATOM 405 CG1 ILE X 23 55.420 11.804 2.693 1.00 0.00 C ATOM 406 CG2 ILE X 23 53.194 12.888 2.365 1.00 0.00 C ATOM 407 CD1 ILE X 23 56.149 10.578 3.264 1.00 0.00 C ATOM 0 H ILE X 23 52.350 11.314 5.667 1.00 0.00 H new ATOM 0 HA ILE X 23 55.043 12.331 4.869 1.00 0.00 H new ATOM 0 HB ILE X 23 53.472 10.900 3.143 1.00 0.00 H new ATOM 0 HG12 ILE X 23 55.415 11.756 1.604 1.00 0.00 H new ATOM 0 HG13 ILE X 23 55.954 12.713 2.970 1.00 0.00 H new ATOM 0 HG21 ILE X 23 53.220 12.578 1.320 1.00 0.00 H new ATOM 0 HG22 ILE X 23 52.159 12.939 2.702 1.00 0.00 H new ATOM 0 HG23 ILE X 23 53.657 13.870 2.464 1.00 0.00 H new ATOM 0 HD11 ILE X 23 57.169 10.550 2.881 1.00 0.00 H new ATOM 0 HD12 ILE X 23 56.172 10.642 4.352 1.00 0.00 H new ATOM 0 HD13 ILE X 23 55.624 9.671 2.965 1.00 0.00 H new ATOM 419 N ALA X 24 52.533 13.261 6.109 1.00 0.00 N ATOM 420 CA ALA X 24 51.775 14.251 6.847 1.00 0.00 C ATOM 421 C ALA X 24 51.561 13.628 8.213 1.00 0.00 C ATOM 422 O ALA X 24 51.860 14.251 9.231 1.00 0.00 O ATOM 423 CB ALA X 24 50.480 14.676 6.125 1.00 0.00 C ATOM 0 H ALA X 24 52.431 12.318 6.485 1.00 0.00 H new ATOM 0 HA ALA X 24 52.305 15.199 6.936 1.00 0.00 H new ATOM 0 HB1 ALA X 24 49.955 15.419 6.726 1.00 0.00 H new ATOM 0 HB2 ALA X 24 50.729 15.105 5.154 1.00 0.00 H new ATOM 0 HB3 ALA X 24 49.840 13.805 5.984 1.00 0.00 H new ATOM 429 N TRP X 25 51.119 12.355 8.236 1.00 0.00 N ATOM 430 CA TRP X 25 50.977 11.639 9.514 1.00 0.00 C ATOM 431 C TRP X 25 49.670 12.038 10.218 1.00 0.00 C ATOM 432 O TRP X 25 49.453 13.227 10.379 1.00 0.00 O ATOM 433 CB TRP X 25 52.189 11.937 10.443 1.00 0.00 C ATOM 434 CG TRP X 25 52.513 10.748 11.305 1.00 0.00 C ATOM 435 CD1 TRP X 25 51.621 9.821 11.729 1.00 0.00 C ATOM 436 CD2 TRP X 25 53.804 10.352 11.851 1.00 0.00 C ATOM 437 NE1 TRP X 25 52.280 8.879 12.500 1.00 0.00 N ATOM 438 CE2 TRP X 25 53.627 9.159 12.608 1.00 0.00 C ATOM 439 CE3 TRP X 25 55.107 10.906 11.767 1.00 0.00 C ATOM 440 CZ2 TRP X 25 54.705 8.534 13.260 1.00 0.00 C ATOM 441 CZ3 TRP X 25 56.195 10.281 12.422 1.00 0.00 C ATOM 442 CH2 TRP X 25 55.993 9.097 13.166 1.00 0.00 C ATOM 443 OXT TRP X 25 48.890 11.158 10.539 1.00 0.00 O ATOM 0 H TRP X 25 50.861 11.816 7.409 1.00 0.00 H new ATOM 0 HA TRP X 25 50.948 10.570 9.301 1.00 0.00 H new ATOM 0 HB2 TRP X 25 53.058 12.201 9.840 1.00 0.00 H new ATOM 0 HB3 TRP X 25 51.965 12.798 11.074 1.00 0.00 H new ATOM 0 HD1 TRP X 25 50.565 9.817 11.502 1.00 0.00 H new ATOM 0 HE1 TRP X 25 51.826 8.076 12.935 1.00 0.00 H new ATOM 0 HE3 TRP X 25 55.270 11.810 11.200 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 54.547 7.629 13.828 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 57.183 10.711 12.353 1.00 0.00 H new ATOM 0 HH2 TRP X 25 56.827 8.623 13.663 1.00 0.00 H new