USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 247 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 3 LYS NZ :NH3+ -151:sc= -1 (180deg=-1.53) 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+ 162:sc= -0.0539 (180deg=-0.559) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN :FLIP amide:sc= -2.44 F(o=-3.5!,f=-2.4) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 13 N GLY X 2 46.494 3.730 11.207 1.00 0.00 N ATOM 14 CA GLY X 2 47.698 4.228 10.570 1.00 0.00 C ATOM 15 C GLY X 2 48.090 3.392 9.367 1.00 0.00 C ATOM 16 O GLY X 2 48.740 3.880 8.444 1.00 0.00 O ATOM 0 HA2 GLY X 2 47.543 5.261 10.259 1.00 0.00 H new ATOM 0 HA3 GLY X 2 48.515 4.231 11.291 1.00 0.00 H new ATOM 20 N LYS X 3 47.690 2.123 9.380 1.00 0.00 N ATOM 21 CA LYS X 3 48.006 1.222 8.278 1.00 0.00 C ATOM 22 C LYS X 3 47.563 1.827 6.949 1.00 0.00 C ATOM 23 O LYS X 3 48.213 1.637 5.921 1.00 0.00 O ATOM 24 CB LYS X 3 47.306 -0.126 8.490 1.00 0.00 C ATOM 25 CG LYS X 3 47.884 -1.173 7.525 1.00 0.00 C ATOM 26 CD LYS X 3 46.963 -2.398 7.472 1.00 0.00 C ATOM 27 CE LYS X 3 46.757 -2.959 8.882 1.00 0.00 C ATOM 28 NZ LYS X 3 48.055 -2.964 9.614 1.00 0.00 N ATOM 0 H LYS X 3 47.151 1.699 10.135 1.00 0.00 H new ATOM 0 HA LYS X 3 49.085 1.070 8.252 1.00 0.00 H new ATOM 0 HB2 LYS X 3 47.438 -0.456 9.520 1.00 0.00 H new ATOM 0 HB3 LYS X 3 46.234 -0.019 8.325 1.00 0.00 H new ATOM 0 HG2 LYS X 3 47.990 -0.743 6.529 1.00 0.00 H new ATOM 0 HG3 LYS X 3 48.881 -1.470 7.851 1.00 0.00 H new ATOM 0 HD2 LYS X 3 46.002 -2.122 7.037 1.00 0.00 H new ATOM 0 HD3 LYS X 3 47.397 -3.162 6.827 1.00 0.00 H new ATOM 0 HE2 LYS X 3 46.027 -2.356 9.421 1.00 0.00 H new ATOM 0 HE3 LYS X 3 46.356 -3.971 8.826 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 48.057 -3.736 10.311 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 48.834 -3.105 8.939 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 48.181 -2.055 10.103 1.00 0.00 H new ATOM 42 N GLU X 4 46.449 2.555 6.979 1.00 0.00 N ATOM 43 CA GLU X 4 45.919 3.187 5.773 1.00 0.00 C ATOM 44 C GLU X 4 45.016 4.360 6.142 1.00 0.00 C ATOM 45 O GLU X 4 43.866 4.436 5.709 1.00 0.00 O ATOM 46 CB GLU X 4 45.130 2.166 4.949 1.00 0.00 C ATOM 47 CG GLU X 4 44.138 1.435 5.856 1.00 0.00 C ATOM 48 CD GLU X 4 43.263 0.508 5.012 1.00 0.00 C ATOM 49 OE1 GLU X 4 43.652 0.214 3.894 1.00 0.00 O ATOM 50 OE2 GLU X 4 42.218 0.107 5.498 1.00 0.00 O ATOM 0 H GLU X 4 45.898 2.721 7.821 1.00 0.00 H new ATOM 0 HA GLU X 4 46.754 3.558 5.179 1.00 0.00 H new ATOM 0 HB2 GLU X 4 44.598 2.668 4.141 1.00 0.00 H new ATOM 0 HB3 GLU X 4 45.811 1.451 4.487 1.00 0.00 H new ATOM 0 HG2 GLU X 4 44.675 0.859 6.610 1.00 0.00 H new ATOM 0 HG3 GLU X 4 43.516 2.155 6.388 1.00 0.00 H new ATOM 57 N LYS X 5 45.560 5.281 6.938 1.00 0.00 N ATOM 58 CA LYS X 5 44.830 6.476 7.370 1.00 0.00 C ATOM 59 C LYS X 5 45.568 7.708 6.873 1.00 0.00 C ATOM 60 O LYS X 5 44.998 8.563 6.197 1.00 0.00 O ATOM 61 CB LYS X 5 44.739 6.509 8.898 1.00 0.00 C ATOM 62 CG LYS X 5 43.811 7.645 9.332 1.00 0.00 C ATOM 63 CD LYS X 5 43.645 7.614 10.852 1.00 0.00 C ATOM 64 CE LYS X 5 42.596 8.644 11.273 1.00 0.00 C ATOM 65 NZ LYS X 5 42.347 8.529 12.738 1.00 0.00 N ATOM 0 H LYS X 5 46.512 5.222 7.300 1.00 0.00 H new ATOM 0 HA LYS X 5 43.821 6.458 6.959 1.00 0.00 H new ATOM 0 HB2 LYS X 5 44.363 5.556 9.271 1.00 0.00 H new ATOM 0 HB3 LYS X 5 45.730 6.651 9.329 1.00 0.00 H new ATOM 0 HG2 LYS X 5 44.223 8.605 9.020 1.00 0.00 H new ATOM 0 HG3 LYS X 5 42.840 7.542 8.847 1.00 0.00 H new ATOM 0 HD2 LYS X 5 43.342 6.618 11.175 1.00 0.00 H new ATOM 0 HD3 LYS X 5 44.597 7.830 11.337 1.00 0.00 H new ATOM 0 HE2 LYS X 5 42.940 9.649 11.030 1.00 0.00 H new ATOM 0 HE3 LYS X 5 41.670 8.482 10.722 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 41.634 9.229 13.025 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 42.001 7.573 12.957 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 43.232 8.704 13.255 1.00 0.00 H new ATOM 79 N ILE X 6 46.856 7.766 7.190 1.00 0.00 N ATOM 80 CA ILE X 6 47.707 8.868 6.756 1.00 0.00 C ATOM 81 C ILE X 6 49.160 8.404 6.777 1.00 0.00 C ATOM 82 O ILE X 6 49.791 8.309 7.826 1.00 0.00 O ATOM 83 CB ILE X 6 47.539 10.126 7.658 1.00 0.00 C ATOM 84 CG1 ILE X 6 47.422 9.695 9.132 1.00 0.00 C ATOM 85 CG2 ILE X 6 46.278 10.911 7.262 1.00 0.00 C ATOM 86 CD1 ILE X 6 47.212 10.926 10.024 1.00 0.00 C ATOM 0 H ILE X 6 47.336 7.060 7.748 1.00 0.00 H new ATOM 0 HA ILE X 6 47.411 9.153 5.747 1.00 0.00 H new ATOM 0 HB ILE X 6 48.412 10.765 7.525 1.00 0.00 H new ATOM 0 HG12 ILE X 6 46.589 9.002 9.252 1.00 0.00 H new ATOM 0 HG13 ILE X 6 48.324 9.164 9.437 1.00 0.00 H new ATOM 0 HG21 ILE X 6 46.178 11.786 7.904 1.00 0.00 H new ATOM 0 HG22 ILE X 6 46.359 11.230 6.223 1.00 0.00 H new ATOM 0 HG23 ILE X 6 45.401 10.274 7.378 1.00 0.00 H new ATOM 0 HD11 ILE X 6 47.130 10.612 11.065 1.00 0.00 H new ATOM 0 HD12 ILE X 6 48.059 11.603 9.915 1.00 0.00 H new ATOM 0 HD13 ILE X 6 46.297 11.439 9.727 1.00 0.00 H new ATOM 98 N ARG X 7 49.650 8.095 5.589 1.00 0.00 N ATOM 99 CA ARG X 7 51.005 7.594 5.382 1.00 0.00 C ATOM 100 C ARG X 7 51.075 7.237 3.917 1.00 0.00 C ATOM 101 O ARG X 7 52.109 6.859 3.368 1.00 0.00 O ATOM 102 CB ARG X 7 51.235 6.341 6.233 1.00 0.00 C ATOM 103 CG ARG X 7 52.543 5.643 5.826 1.00 0.00 C ATOM 104 CD ARG X 7 52.978 4.674 6.931 1.00 0.00 C ATOM 105 NE ARG X 7 54.148 3.878 6.464 1.00 0.00 N ATOM 106 CZ ARG X 7 54.650 2.948 7.229 1.00 0.00 C ATOM 107 NH1 ARG X 7 55.945 2.811 7.327 1.00 0.00 N ATOM 108 NH2 ARG X 7 53.859 2.156 7.899 1.00 0.00 N ATOM 0 H ARG X 7 49.113 8.185 4.726 1.00 0.00 H new ATOM 0 HA ARG X 7 51.760 8.328 5.664 1.00 0.00 H new ATOM 0 HB2 ARG X 7 51.275 6.613 7.288 1.00 0.00 H new ATOM 0 HB3 ARG X 7 50.397 5.654 6.113 1.00 0.00 H new ATOM 0 HG2 ARG X 7 52.402 5.102 4.890 1.00 0.00 H new ATOM 0 HG3 ARG X 7 53.323 6.384 5.652 1.00 0.00 H new ATOM 0 HD2 ARG X 7 53.239 5.228 7.833 1.00 0.00 H new ATOM 0 HD3 ARG X 7 52.154 4.010 7.192 1.00 0.00 H new ATOM 0 HE ARG X 7 54.556 4.060 5.547 1.00 0.00 H new ATOM 0 HH11 ARG X 7 56.564 3.431 6.805 1.00 0.00 H new ATOM 0 HH12 ARG X 7 56.337 2.084 7.925 1.00 0.00 H new ATOM 0 HH21 ARG X 7 52.847 2.264 7.825 1.00 0.00 H new ATOM 0 HH22 ARG X 7 54.252 1.429 8.497 1.00 0.00 H new ATOM 122 N LYS X 8 49.914 7.406 3.317 1.00 0.00 N ATOM 123 CA LYS X 8 49.673 7.174 1.948 1.00 0.00 C ATOM 124 C LYS X 8 48.181 7.067 1.769 1.00 0.00 C ATOM 125 O LYS X 8 47.565 7.948 1.224 1.00 0.00 O ATOM 126 CB LYS X 8 50.360 5.912 1.414 1.00 0.00 C ATOM 127 CG LYS X 8 50.269 4.728 2.433 1.00 0.00 C ATOM 128 CD LYS X 8 49.561 3.521 1.798 1.00 0.00 C ATOM 129 CE LYS X 8 49.504 2.374 2.809 1.00 0.00 C ATOM 130 NZ LYS X 8 48.771 1.221 2.215 1.00 0.00 N ATOM 0 H LYS X 8 49.084 7.726 3.817 1.00 0.00 H new ATOM 0 HA LYS X 8 50.094 8.001 1.376 1.00 0.00 H new ATOM 0 HB2 LYS X 8 49.898 5.617 0.472 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.407 6.130 1.202 1.00 0.00 H new ATOM 0 HG2 LYS X 8 51.270 4.441 2.756 1.00 0.00 H new ATOM 0 HG3 LYS X 8 49.727 5.048 3.323 1.00 0.00 H new ATOM 0 HD2 LYS X 8 48.553 3.798 1.489 1.00 0.00 H new ATOM 0 HD3 LYS X 8 50.093 3.204 0.901 1.00 0.00 H new ATOM 0 HE2 LYS X 8 50.513 2.071 3.088 1.00 0.00 H new ATOM 0 HE3 LYS X 8 49.006 2.704 3.721 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 48.733 0.442 2.903 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 47.804 1.514 1.970 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 49.264 0.901 1.357 1.00 0.00 H new ATOM 144 N LYS X 9 47.570 5.966 2.186 1.00 0.00 N ATOM 145 CA LYS X 9 46.134 5.830 1.952 1.00 0.00 C ATOM 146 C LYS X 9 45.893 6.014 0.449 1.00 0.00 C ATOM 147 O LYS X 9 44.780 6.231 -0.025 1.00 0.00 O ATOM 148 CB LYS X 9 45.416 6.915 2.727 1.00 0.00 C ATOM 149 CG LYS X 9 43.937 6.549 2.926 1.00 0.00 C ATOM 150 CD LYS X 9 43.165 7.770 3.428 1.00 0.00 C ATOM 151 CE LYS X 9 41.676 7.431 3.513 1.00 0.00 C ATOM 152 NZ LYS X 9 41.483 6.263 4.418 1.00 0.00 N ATOM 0 H LYS X 9 48.018 5.186 2.666 1.00 0.00 H new ATOM 0 HA LYS X 9 45.766 4.856 2.275 1.00 0.00 H new ATOM 0 HB2 LYS X 9 45.895 7.055 3.696 1.00 0.00 H new ATOM 0 HB3 LYS X 9 45.493 7.862 2.193 1.00 0.00 H new ATOM 0 HG2 LYS X 9 43.510 6.198 1.986 1.00 0.00 H new ATOM 0 HG3 LYS X 9 43.848 5.732 3.641 1.00 0.00 H new ATOM 0 HD2 LYS X 9 43.537 8.072 4.407 1.00 0.00 H new ATOM 0 HD3 LYS X 9 43.319 8.613 2.755 1.00 0.00 H new ATOM 0 HE2 LYS X 9 41.117 8.290 3.886 1.00 0.00 H new ATOM 0 HE3 LYS X 9 41.287 7.204 2.521 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 40.489 6.218 4.719 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 41.732 5.388 3.914 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 42.094 6.367 5.253 1.00 0.00 H new ATOM 166 N LEU X 10 47.032 6.048 -0.217 1.00 0.00 N ATOM 167 CA LEU X 10 47.175 6.339 -1.630 1.00 0.00 C ATOM 168 C LEU X 10 47.080 7.845 -1.700 1.00 0.00 C ATOM 169 O LEU X 10 46.240 8.379 -2.418 1.00 0.00 O ATOM 170 CB LEU X 10 46.087 5.680 -2.497 1.00 0.00 C ATOM 171 CG LEU X 10 45.977 4.176 -2.193 1.00 0.00 C ATOM 172 CD1 LEU X 10 45.056 3.522 -3.228 1.00 0.00 C ATOM 173 CD2 LEU X 10 47.366 3.520 -2.258 1.00 0.00 C ATOM 0 H LEU X 10 47.927 5.864 0.236 1.00 0.00 H new ATOM 0 HA LEU X 10 48.111 5.942 -2.024 1.00 0.00 H new ATOM 0 HB2 LEU X 10 45.128 6.163 -2.313 1.00 0.00 H new ATOM 0 HB3 LEU X 10 46.320 5.826 -3.552 1.00 0.00 H new ATOM 0 HG LEU X 10 45.568 4.040 -1.192 1.00 0.00 H new ATOM 0 HD11 LEU X 10 44.973 2.455 -3.019 1.00 0.00 H new ATOM 0 HD12 LEU X 10 44.068 3.980 -3.177 1.00 0.00 H new ATOM 0 HD13 LEU X 10 45.471 3.665 -4.226 1.00 0.00 H new ATOM 0 HD21 LEU X 10 47.276 2.456 -2.041 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.785 3.653 -3.255 1.00 0.00 H new ATOM 0 HD23 LEU X 10 48.023 3.986 -1.523 1.00 0.00 H new ATOM 185 N LYS X 11 47.906 8.518 -0.850 1.00 0.00 N ATOM 186 CA LYS X 11 47.884 9.957 -0.701 1.00 0.00 C ATOM 187 C LYS X 11 48.378 10.355 0.631 1.00 0.00 C ATOM 188 O LYS X 11 49.451 10.941 0.664 1.00 0.00 O ATOM 189 CB LYS X 11 46.488 10.606 -0.940 1.00 0.00 C ATOM 190 CG LYS X 11 45.379 9.927 -0.092 1.00 0.00 C ATOM 191 CD LYS X 11 44.044 9.946 -0.852 1.00 0.00 C ATOM 192 CE LYS X 11 42.927 9.440 0.062 1.00 0.00 C ATOM 193 NZ LYS X 11 41.634 9.454 -0.678 1.00 0.00 N ATOM 0 H LYS X 11 48.597 8.055 -0.260 1.00 0.00 H new ATOM 0 HA LYS X 11 48.545 10.330 -1.483 1.00 0.00 H new ATOM 0 HB2 LYS X 11 46.534 11.667 -0.694 1.00 0.00 H new ATOM 0 HB3 LYS X 11 46.231 10.535 -1.997 1.00 0.00 H new ATOM 0 HG2 LYS X 11 45.662 8.899 0.135 1.00 0.00 H new ATOM 0 HG3 LYS X 11 45.271 10.445 0.861 1.00 0.00 H new ATOM 0 HD2 LYS X 11 43.821 10.958 -1.190 1.00 0.00 H new ATOM 0 HD3 LYS X 11 44.111 9.320 -1.742 1.00 0.00 H new ATOM 0 HE2 LYS X 11 43.152 8.430 0.403 1.00 0.00 H new ATOM 0 HE3 LYS X 11 42.857 10.068 0.950 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 40.875 9.110 -0.056 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 41.419 10.425 -0.983 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 41.705 8.837 -1.512 1.00 0.00 H new ATOM 207 N ASN X 12 47.605 10.206 1.732 1.00 0.00 N ATOM 208 CA ASN X 12 48.092 10.841 2.979 1.00 0.00 C ATOM 209 C ASN X 12 48.072 12.331 2.681 1.00 0.00 C ATOM 210 O ASN X 12 48.294 13.210 3.513 1.00 0.00 O ATOM 211 CB ASN X 12 49.602 10.572 3.198 1.00 0.00 C ATOM 212 CG ASN X 12 50.028 11.107 4.565 1.00 0.00 C ATOM 213 OD1 ASN X 12 49.165 11.764 5.292 1.00 0.00 O flip ATOM 214 ND2 ASN X 12 51.156 10.926 4.977 1.00 0.00 N flip ATOM 0 H ASN X 12 46.721 9.700 1.789 1.00 0.00 H new ATOM 0 HA ASN X 12 47.498 10.486 3.821 1.00 0.00 H new ATOM 0 HB2 ASN X 12 49.803 9.503 3.137 1.00 0.00 H new ATOM 0 HB3 ASN X 12 50.184 11.052 2.411 1.00 0.00 H new ATOM 0 HD21 ASN X 12 51.830 10.413 4.409 1.00 0.00 H new ATOM 0 HD22 ASN X 12 51.429 11.287 5.891 1.00 0.00 H new ATOM 221 N GLU X 13 48.089 12.471 1.371 1.00 0.00 N ATOM 222 CA GLU X 13 48.345 13.645 0.662 1.00 0.00 C ATOM 223 C GLU X 13 49.760 13.883 1.069 1.00 0.00 C ATOM 224 O GLU X 13 50.053 14.777 1.859 1.00 0.00 O ATOM 225 CB GLU X 13 47.393 14.789 1.033 1.00 0.00 C ATOM 226 CG GLU X 13 45.960 14.393 0.670 1.00 0.00 C ATOM 227 CD GLU X 13 45.004 15.524 1.053 1.00 0.00 C ATOM 228 OE1 GLU X 13 44.053 15.254 1.767 1.00 0.00 O ATOM 229 OE2 GLU X 13 45.239 16.642 0.623 1.00 0.00 O ATOM 0 H GLU X 13 47.905 11.682 0.751 1.00 0.00 H new ATOM 0 HA GLU X 13 48.193 13.578 -0.415 1.00 0.00 H new ATOM 0 HB2 GLU X 13 47.464 15.005 2.099 1.00 0.00 H new ATOM 0 HB3 GLU X 13 47.676 15.699 0.504 1.00 0.00 H new ATOM 0 HG2 GLU X 13 45.888 14.188 -0.398 1.00 0.00 H new ATOM 0 HG3 GLU X 13 45.682 13.476 1.190 1.00 0.00 H new ATOM 236 N ILE X 14 50.651 13.000 0.548 1.00 0.00 N ATOM 237 CA ILE X 14 52.076 13.063 0.913 1.00 0.00 C ATOM 238 C ILE X 14 52.628 11.796 0.326 1.00 0.00 C ATOM 239 O ILE X 14 53.448 11.058 0.860 1.00 0.00 O ATOM 240 CB ILE X 14 52.271 13.214 2.492 1.00 0.00 C ATOM 241 CG1 ILE X 14 52.804 14.633 2.830 1.00 0.00 C ATOM 242 CG2 ILE X 14 53.204 12.164 3.131 1.00 0.00 C ATOM 243 CD1 ILE X 14 54.306 14.755 2.520 1.00 0.00 C ATOM 0 H ILE X 14 50.410 12.257 -0.108 1.00 0.00 H new ATOM 0 HA ILE X 14 52.603 13.936 0.528 1.00 0.00 H new ATOM 0 HB ILE X 14 51.282 13.048 2.919 1.00 0.00 H new ATOM 0 HG12 ILE X 14 52.251 15.377 2.257 1.00 0.00 H new ATOM 0 HG13 ILE X 14 52.630 14.848 3.884 1.00 0.00 H new ATOM 0 HG21 ILE X 14 53.276 12.346 4.203 1.00 0.00 H new ATOM 0 HG22 ILE X 14 52.801 11.166 2.958 1.00 0.00 H new ATOM 0 HG23 ILE X 14 54.195 12.238 2.683 1.00 0.00 H new ATOM 0 HD11 ILE X 14 54.648 15.760 2.768 1.00 0.00 H new ATOM 0 HD12 ILE X 14 54.860 14.027 3.112 1.00 0.00 H new ATOM 0 HD13 ILE X 14 54.475 14.565 1.460 1.00 0.00 H new ATOM 255 N LYS X 15 52.030 11.518 -0.798 1.00 0.00 N ATOM 256 CA LYS X 15 52.263 10.316 -1.519 1.00 0.00 C ATOM 257 C LYS X 15 51.872 10.450 -2.913 1.00 0.00 C ATOM 258 O LYS X 15 52.245 9.666 -3.742 1.00 0.00 O ATOM 259 CB LYS X 15 51.260 9.475 -0.903 1.00 0.00 C ATOM 260 CG LYS X 15 51.155 8.068 -1.521 1.00 0.00 C ATOM 261 CD LYS X 15 52.547 7.421 -1.607 1.00 0.00 C ATOM 262 CE LYS X 15 52.406 5.913 -1.834 1.00 0.00 C ATOM 263 NZ LYS X 15 53.757 5.287 -1.867 1.00 0.00 N ATOM 0 H LYS X 15 51.354 12.140 -1.241 1.00 0.00 H new ATOM 0 HA LYS X 15 53.302 9.987 -1.495 1.00 0.00 H new ATOM 0 HB2 LYS X 15 51.485 9.378 0.159 1.00 0.00 H new ATOM 0 HB3 LYS X 15 50.291 9.968 -0.980 1.00 0.00 H new ATOM 0 HG2 LYS X 15 50.494 7.446 -0.918 1.00 0.00 H new ATOM 0 HG3 LYS X 15 50.713 8.132 -2.515 1.00 0.00 H new ATOM 0 HD2 LYS X 15 53.116 7.869 -2.422 1.00 0.00 H new ATOM 0 HD3 LYS X 15 53.103 7.609 -0.688 1.00 0.00 H new ATOM 0 HE2 LYS X 15 51.807 5.469 -1.039 1.00 0.00 H new ATOM 0 HE3 LYS X 15 51.882 5.723 -2.771 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 53.661 4.263 -2.021 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 54.314 5.703 -2.641 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 54.241 5.457 -0.962 1.00 0.00 H new ATOM 277 N LYS X 16 51.041 11.407 -3.017 1.00 0.00 N ATOM 278 CA LYS X 16 50.320 11.889 -4.156 1.00 0.00 C ATOM 279 C LYS X 16 50.487 13.320 -3.955 1.00 0.00 C ATOM 280 O LYS X 16 50.776 14.078 -4.811 1.00 0.00 O ATOM 281 CB LYS X 16 49.027 11.574 -3.754 1.00 0.00 C ATOM 282 CG LYS X 16 48.667 10.104 -4.082 1.00 0.00 C ATOM 283 CD LYS X 16 48.184 10.009 -5.534 1.00 0.00 C ATOM 284 CE LYS X 16 47.646 8.602 -5.803 1.00 0.00 C ATOM 285 NZ LYS X 16 47.047 8.552 -7.167 1.00 0.00 N ATOM 0 H LYS X 16 50.807 11.960 -2.192 1.00 0.00 H new ATOM 0 HA LYS X 16 50.575 11.544 -5.158 1.00 0.00 H new ATOM 0 HB2 LYS X 16 48.928 11.742 -2.682 1.00 0.00 H new ATOM 0 HB3 LYS X 16 48.320 12.241 -4.248 1.00 0.00 H new ATOM 0 HG2 LYS X 16 49.536 9.464 -3.934 1.00 0.00 H new ATOM 0 HG3 LYS X 16 47.890 9.749 -3.405 1.00 0.00 H new ATOM 0 HD2 LYS X 16 47.405 10.749 -5.718 1.00 0.00 H new ATOM 0 HD3 LYS X 16 49.004 10.233 -6.216 1.00 0.00 H new ATOM 0 HE2 LYS X 16 48.451 7.871 -5.720 1.00 0.00 H new ATOM 0 HE3 LYS X 16 46.898 8.338 -5.056 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 46.681 7.596 -7.351 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 46.268 9.239 -7.230 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 47.773 8.786 -7.874 1.00 0.00 H new ATOM 299 N LYS X 17 50.530 13.599 -2.652 1.00 0.00 N ATOM 300 CA LYS X 17 51.004 14.913 -2.333 1.00 0.00 C ATOM 301 C LYS X 17 52.446 14.542 -2.222 1.00 0.00 C ATOM 302 O LYS X 17 53.305 15.362 -1.895 1.00 0.00 O ATOM 303 CB LYS X 17 50.450 15.614 -1.099 1.00 0.00 C ATOM 304 CG LYS X 17 50.520 17.142 -1.274 1.00 0.00 C ATOM 305 CD LYS X 17 50.173 17.824 0.053 1.00 0.00 C ATOM 306 CE LYS X 17 50.310 19.340 -0.099 1.00 0.00 C ATOM 307 NZ LYS X 17 49.865 20.006 1.158 1.00 0.00 N ATOM 0 H LYS X 17 50.267 12.989 -1.878 1.00 0.00 H new ATOM 0 HA LYS X 17 50.710 15.678 -3.051 1.00 0.00 H new ATOM 0 HB2 LYS X 17 49.417 15.308 -0.931 1.00 0.00 H new ATOM 0 HB3 LYS X 17 51.018 15.316 -0.218 1.00 0.00 H new ATOM 0 HG2 LYS X 17 51.519 17.437 -1.596 1.00 0.00 H new ATOM 0 HG3 LYS X 17 49.827 17.462 -2.052 1.00 0.00 H new ATOM 0 HD2 LYS X 17 49.156 17.568 0.350 1.00 0.00 H new ATOM 0 HD3 LYS X 17 50.835 17.466 0.842 1.00 0.00 H new ATOM 0 HE2 LYS X 17 51.345 19.603 -0.316 1.00 0.00 H new ATOM 0 HE3 LYS X 17 49.710 19.688 -0.940 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 49.958 21.037 1.056 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 48.871 19.764 1.346 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 50.456 19.682 1.950 1.00 0.00 H new ATOM 321 N TRP X 18 52.726 13.244 -2.664 1.00 0.00 N ATOM 322 CA TRP X 18 54.144 12.833 -2.743 1.00 0.00 C ATOM 323 C TRP X 18 54.290 11.730 -3.754 1.00 0.00 C ATOM 324 O TRP X 18 55.345 11.106 -3.839 1.00 0.00 O ATOM 325 CB TRP X 18 54.828 12.495 -1.391 1.00 0.00 C ATOM 326 CG TRP X 18 56.311 12.756 -1.432 1.00 0.00 C ATOM 327 CD1 TRP X 18 57.253 11.889 -1.880 1.00 0.00 C ATOM 328 CD2 TRP X 18 57.031 13.940 -0.976 1.00 0.00 C ATOM 329 NE1 TRP X 18 58.501 12.473 -1.744 1.00 0.00 N ATOM 330 CE2 TRP X 18 58.422 13.735 -1.195 1.00 0.00 C ATOM 331 CE3 TRP X 18 56.615 15.171 -0.405 1.00 0.00 C ATOM 332 CZ2 TRP X 18 59.373 14.714 -0.858 1.00 0.00 C ATOM 333 CZ3 TRP X 18 57.569 16.160 -0.063 1.00 0.00 C ATOM 334 CH2 TRP X 18 58.944 15.931 -0.290 1.00 0.00 C ATOM 0 H TRP X 18 52.037 12.544 -2.941 1.00 0.00 H new ATOM 0 HA TRP X 18 54.695 13.714 -3.072 1.00 0.00 H new ATOM 0 HB2 TRP X 18 54.376 13.090 -0.597 1.00 0.00 H new ATOM 0 HB3 TRP X 18 54.650 11.448 -1.146 1.00 0.00 H new ATOM 0 HD1 TRP X 18 57.061 10.904 -2.278 1.00 0.00 H new ATOM 0 HE1 TRP X 18 59.375 12.023 -2.017 1.00 0.00 H new ATOM 0 HE3 TRP X 18 55.565 15.354 -0.230 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 60.424 14.535 -1.033 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 57.244 17.093 0.373 1.00 0.00 H new ATOM 0 HH2 TRP X 18 59.668 16.689 -0.028 1.00 0.00 H new ATOM 345 N ARG X 19 53.258 11.552 -4.637 1.00 0.00 N ATOM 346 CA ARG X 19 53.421 10.569 -5.730 1.00 0.00 C ATOM 347 C ARG X 19 54.032 11.315 -6.793 1.00 0.00 C ATOM 348 O ARG X 19 53.636 11.191 -7.953 1.00 0.00 O ATOM 349 CB ARG X 19 52.148 9.830 -6.299 1.00 0.00 C ATOM 350 CG ARG X 19 52.593 8.595 -7.097 1.00 0.00 C ATOM 351 CD ARG X 19 51.388 8.003 -7.832 1.00 0.00 C ATOM 352 NE ARG X 19 51.818 6.802 -8.602 1.00 0.00 N ATOM 353 CZ ARG X 19 50.947 6.131 -9.306 1.00 0.00 C ATOM 354 NH1 ARG X 19 50.978 6.190 -10.609 1.00 0.00 N ATOM 355 NH2 ARG X 19 50.046 5.402 -8.706 1.00 0.00 N ATOM 0 H ARG X 19 52.365 12.045 -4.612 1.00 0.00 H new ATOM 0 HA ARG X 19 53.990 9.739 -5.310 1.00 0.00 H new ATOM 0 HB2 ARG X 19 51.491 9.532 -5.482 1.00 0.00 H new ATOM 0 HB3 ARG X 19 51.577 10.504 -6.938 1.00 0.00 H new ATOM 0 HG2 ARG X 19 53.369 8.870 -7.811 1.00 0.00 H new ATOM 0 HG3 ARG X 19 53.025 7.852 -6.427 1.00 0.00 H new ATOM 0 HD2 ARG X 19 50.610 7.731 -7.118 1.00 0.00 H new ATOM 0 HD3 ARG X 19 50.958 8.745 -8.505 1.00 0.00 H new ATOM 0 HE ARG X 19 52.793 6.504 -8.579 1.00 0.00 H new ATOM 0 HH11 ARG X 19 51.682 6.760 -11.077 1.00 0.00 H new ATOM 0 HH12 ARG X 19 50.298 5.666 -11.160 1.00 0.00 H new ATOM 0 HH21 ARG X 19 50.022 5.357 -7.687 1.00 0.00 H new ATOM 0 HH22 ARG X 19 49.365 4.878 -9.256 1.00 0.00 H new ATOM 369 N LYS X 20 54.883 12.225 -6.307 1.00 0.00 N ATOM 370 CA LYS X 20 55.489 13.262 -7.071 1.00 0.00 C ATOM 371 C LYS X 20 54.941 14.433 -6.496 1.00 0.00 C ATOM 372 O LYS X 20 54.799 15.394 -7.131 1.00 0.00 O ATOM 373 CB LYS X 20 54.951 13.314 -8.418 1.00 0.00 C ATOM 374 CG LYS X 20 55.542 12.208 -9.337 1.00 0.00 C ATOM 375 CD LYS X 20 56.790 12.731 -10.085 1.00 0.00 C ATOM 376 CE LYS X 20 56.381 13.520 -11.338 1.00 0.00 C ATOM 377 NZ LYS X 20 57.603 13.903 -12.098 1.00 0.00 N ATOM 0 H LYS X 20 55.164 12.239 -5.327 1.00 0.00 H new ATOM 0 HA LYS X 20 56.572 13.139 -7.085 1.00 0.00 H new ATOM 0 HB2 LYS X 20 53.867 13.207 -8.377 1.00 0.00 H new ATOM 0 HB3 LYS X 20 55.159 14.292 -8.852 1.00 0.00 H new ATOM 0 HG2 LYS X 20 55.808 11.336 -8.740 1.00 0.00 H new ATOM 0 HG3 LYS X 20 54.789 11.885 -10.056 1.00 0.00 H new ATOM 0 HD2 LYS X 20 57.376 13.368 -9.423 1.00 0.00 H new ATOM 0 HD3 LYS X 20 57.428 11.894 -10.368 1.00 0.00 H new ATOM 0 HE2 LYS X 20 55.724 12.916 -11.964 1.00 0.00 H new ATOM 0 HE3 LYS X 20 55.821 14.411 -11.054 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 57.330 14.438 -12.947 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 58.214 14.494 -11.498 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 58.120 13.045 -12.380 1.00 0.00 H new ATOM 391 N ALA X 21 54.435 14.325 -5.395 1.00 0.00 N ATOM 392 CA ALA X 21 53.658 15.369 -4.964 1.00 0.00 C ATOM 393 C ALA X 21 52.560 15.255 -5.849 1.00 0.00 C ATOM 394 O ALA X 21 52.104 16.242 -6.426 1.00 0.00 O ATOM 395 CB ALA X 21 54.292 16.775 -4.897 1.00 0.00 C ATOM 0 H ALA X 21 54.532 13.533 -4.759 1.00 0.00 H new ATOM 0 HA ALA X 21 53.420 15.288 -3.903 1.00 0.00 H new ATOM 0 HB1 ALA X 21 53.552 17.491 -4.538 1.00 0.00 H new ATOM 0 HB2 ALA X 21 55.142 16.759 -4.215 1.00 0.00 H new ATOM 0 HB3 ALA X 21 54.630 17.069 -5.891 1.00 0.00 H new ATOM 401 N VAL X 22 52.306 13.900 -6.146 1.00 0.00 N ATOM 402 CA VAL X 22 51.476 13.625 -7.294 1.00 0.00 C ATOM 403 C VAL X 22 51.890 14.629 -8.348 1.00 0.00 C ATOM 404 O VAL X 22 51.235 14.817 -9.370 1.00 0.00 O ATOM 405 CB VAL X 22 49.898 13.602 -7.192 1.00 0.00 C ATOM 406 CG1 VAL X 22 49.325 15.029 -7.078 1.00 0.00 C ATOM 407 CG2 VAL X 22 49.306 12.919 -8.451 1.00 0.00 C ATOM 0 H VAL X 22 52.652 13.092 -5.628 1.00 0.00 H new ATOM 0 HA VAL X 22 51.663 12.571 -7.499 1.00 0.00 H new ATOM 0 HB VAL X 22 49.625 13.045 -6.296 1.00 0.00 H new ATOM 0 HG11 VAL X 22 48.238 14.980 -7.010 1.00 0.00 H new ATOM 0 HG12 VAL X 22 49.724 15.511 -6.185 1.00 0.00 H new ATOM 0 HG13 VAL X 22 49.608 15.606 -7.959 1.00 0.00 H new ATOM 0 HG21 VAL X 22 48.218 12.904 -8.379 1.00 0.00 H new ATOM 0 HG22 VAL X 22 49.603 13.475 -9.340 1.00 0.00 H new ATOM 0 HG23 VAL X 22 49.679 11.897 -8.520 1.00 0.00 H new ATOM 417 N ILE X 23 53.034 15.303 -8.063 1.00 0.00 N ATOM 418 CA ILE X 23 53.464 16.331 -9.091 1.00 0.00 C ATOM 419 C ILE X 23 54.918 16.801 -8.950 1.00 0.00 C ATOM 420 O ILE X 23 55.561 17.173 -9.932 1.00 0.00 O ATOM 421 CB ILE X 23 52.460 17.558 -9.090 1.00 0.00 C ATOM 422 CG1 ILE X 23 51.811 17.761 -10.485 1.00 0.00 C ATOM 423 CG2 ILE X 23 53.123 18.876 -8.633 1.00 0.00 C ATOM 424 CD1 ILE X 23 52.836 18.256 -11.522 1.00 0.00 C ATOM 0 H ILE X 23 53.625 15.190 -7.240 1.00 0.00 H new ATOM 0 HA ILE X 23 53.426 15.827 -10.057 1.00 0.00 H new ATOM 0 HB ILE X 23 51.686 17.306 -8.365 1.00 0.00 H new ATOM 0 HG12 ILE X 23 51.375 16.821 -10.824 1.00 0.00 H new ATOM 0 HG13 ILE X 23 50.996 18.481 -10.406 1.00 0.00 H new ATOM 0 HG21 ILE X 23 52.387 19.680 -8.653 1.00 0.00 H new ATOM 0 HG22 ILE X 23 53.505 18.759 -7.619 1.00 0.00 H new ATOM 0 HG23 ILE X 23 53.946 19.121 -9.304 1.00 0.00 H new ATOM 0 HD11 ILE X 23 52.344 18.386 -12.486 1.00 0.00 H new ATOM 0 HD12 ILE X 23 53.253 19.209 -11.195 1.00 0.00 H new ATOM 0 HD13 ILE X 23 53.637 17.524 -11.620 1.00 0.00 H new ATOM 436 N ALA X 24 55.437 16.773 -7.721 1.00 0.00 N ATOM 437 CA ALA X 24 56.793 17.184 -7.465 1.00 0.00 C ATOM 438 C ALA X 24 57.535 16.400 -6.471 1.00 0.00 C ATOM 439 O ALA X 24 58.698 16.627 -6.139 1.00 0.00 O ATOM 440 CB ALA X 24 56.694 18.543 -6.984 1.00 0.00 C ATOM 0 H ALA X 24 54.926 16.467 -6.893 1.00 0.00 H new ATOM 0 HA ALA X 24 57.354 17.050 -8.390 1.00 0.00 H new ATOM 0 HB1 ALA X 24 57.691 18.926 -6.767 1.00 0.00 H new ATOM 0 HB2 ALA X 24 56.225 19.165 -7.746 1.00 0.00 H new ATOM 0 HB3 ALA X 24 56.091 18.565 -6.076 1.00 0.00 H new ATOM 446 N TRP X 25 56.824 15.555 -6.032 1.00 0.00 N ATOM 447 CA TRP X 25 57.319 14.625 -4.963 1.00 0.00 C ATOM 448 C TRP X 25 57.503 15.403 -3.658 1.00 0.00 C ATOM 449 O TRP X 25 56.506 15.592 -2.985 1.00 0.00 O ATOM 450 CB TRP X 25 58.674 13.997 -5.412 1.00 0.00 C ATOM 451 CG TRP X 25 58.871 12.637 -4.804 1.00 0.00 C ATOM 452 CD1 TRP X 25 58.011 11.596 -4.921 1.00 0.00 C ATOM 453 CD2 TRP X 25 59.990 12.156 -4.006 1.00 0.00 C ATOM 454 NE1 TRP X 25 58.526 10.508 -4.239 1.00 0.00 N ATOM 455 CE2 TRP X 25 59.744 10.797 -3.656 1.00 0.00 C ATOM 456 CE3 TRP X 25 61.190 12.760 -3.547 1.00 0.00 C ATOM 457 CZ2 TRP X 25 60.654 10.061 -2.879 1.00 0.00 C ATOM 458 CZ3 TRP X 25 62.110 12.021 -2.765 1.00 0.00 C ATOM 459 CH2 TRP X 25 61.842 10.675 -2.432 1.00 0.00 C ATOM 460 OXT TRP X 25 58.538 16.032 -3.511 1.00 0.00 O ATOM 0 H TRP X 25 55.861 15.396 -6.330 1.00 0.00 H new ATOM 0 HA TRP X 25 56.594 13.827 -4.801 1.00 0.00 H new ATOM 0 HB2 TRP X 25 58.699 13.919 -6.499 1.00 0.00 H new ATOM 0 HB3 TRP X 25 59.495 14.651 -5.120 1.00 0.00 H new ATOM 0 HD1 TRP X 25 57.075 11.613 -5.460 1.00 0.00 H new ATOM 0 HE1 TRP X 25 58.062 9.602 -4.175 1.00 0.00 H new ATOM 0 HE3 TRP X 25 61.402 13.789 -3.796 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 60.445 9.032 -2.626 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 63.021 12.489 -2.422 1.00 0.00 H new ATOM 0 HH2 TRP X 25 62.547 10.116 -1.835 1.00 0.00 H new