USER MOD reduce.3.24.130724 H: found=0, std=0, add=261, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 261 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 Set 1.1: X 16 LYS NZ :NH3+ -141:sc= -1.44 (180deg=-2.16!) USER MOD Set 1.2: X 20 LYS NZ :NH3+ -117:sc= -0.883 (180deg=-0.385) USER MOD Single : X 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 3 LYS NZ :NH3+ 153:sc= -0.136 (180deg=-0.678) USER MOD Single : X 5 LYS NZ :NH3+ 157:sc= -0.246 (180deg=-1.05) USER MOD Single : X 8 LYS NZ :NH3+ -153:sc= -0.954 (180deg=-2.33!) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 11 LYS NZ :NH3+ 151:sc= 0.362 (180deg=-0.572) USER MOD Single : X 12 ASN : amide:sc= -3.54! C(o=-3.5!,f=-3.3!) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 62.968 15.435 -2.280 1.00 0.00 N ATOM 2 CA ALA X 1 64.225 14.797 -1.904 1.00 0.00 C ATOM 3 C ALA X 1 64.807 14.026 -3.085 1.00 0.00 C ATOM 4 O ALA X 1 65.587 14.567 -3.868 1.00 0.00 O ATOM 5 CB ALA X 1 63.993 13.853 -0.734 1.00 0.00 C ATOM 0 H1 ALA X 1 62.585 15.955 -1.465 1.00 0.00 H new ATOM 0 H2 ALA X 1 63.135 16.096 -3.065 1.00 0.00 H new ATOM 0 H3 ALA X 1 62.286 14.709 -2.578 1.00 0.00 H new ATOM 0 HA ALA X 1 64.935 15.570 -1.609 1.00 0.00 H new ATOM 0 HB1 ALA X 1 64.935 13.379 -0.457 1.00 0.00 H new ATOM 0 HB2 ALA X 1 63.606 14.415 0.116 1.00 0.00 H new ATOM 0 HB3 ALA X 1 63.272 13.088 -1.021 1.00 0.00 H new ATOM 13 N TRP X 2 64.420 12.760 -3.206 1.00 0.00 N ATOM 14 CA TRP X 2 64.907 11.922 -4.294 1.00 0.00 C ATOM 15 C TRP X 2 64.094 10.634 -4.376 1.00 0.00 C ATOM 16 O TRP X 2 63.685 10.213 -5.457 1.00 0.00 O ATOM 17 CB TRP X 2 66.384 11.585 -4.076 1.00 0.00 C ATOM 18 CG TRP X 2 66.900 10.818 -5.251 1.00 0.00 C ATOM 19 CD1 TRP X 2 66.968 9.469 -5.328 1.00 0.00 C ATOM 20 CD2 TRP X 2 67.421 11.329 -6.512 1.00 0.00 C ATOM 21 NE1 TRP X 2 67.498 9.114 -6.558 1.00 0.00 N ATOM 22 CE2 TRP X 2 67.794 10.221 -7.326 1.00 0.00 C ATOM 23 CE3 TRP X 2 67.607 12.636 -7.031 1.00 0.00 C ATOM 24 CZ2 TRP X 2 68.334 10.402 -8.611 1.00 0.00 C ATOM 25 CZ3 TRP X 2 68.149 12.823 -8.324 1.00 0.00 C ATOM 26 CH2 TRP X 2 68.512 11.707 -9.113 1.00 0.00 C ATOM 0 H TRP X 2 63.774 12.295 -2.568 1.00 0.00 H new ATOM 0 HA TRP X 2 64.797 12.470 -5.230 1.00 0.00 H new ATOM 0 HB2 TRP X 2 66.961 12.500 -3.944 1.00 0.00 H new ATOM 0 HB3 TRP X 2 66.503 10.999 -3.165 1.00 0.00 H new ATOM 0 HD1 TRP X 2 66.659 8.780 -4.556 1.00 0.00 H new ATOM 0 HE1 TRP X 2 67.651 8.151 -6.859 1.00 0.00 H new ATOM 0 HE3 TRP X 2 67.333 13.494 -6.435 1.00 0.00 H new ATOM 0 HZ2 TRP X 2 68.611 9.547 -9.210 1.00 0.00 H new ATOM 0 HZ3 TRP X 2 68.286 13.822 -8.710 1.00 0.00 H new ATOM 0 HH2 TRP X 2 68.925 11.855 -10.100 1.00 0.00 H new ATOM 37 N LYS X 3 63.860 10.017 -3.221 1.00 0.00 N ATOM 38 CA LYS X 3 63.089 8.780 -3.166 1.00 0.00 C ATOM 39 C LYS X 3 61.602 9.083 -3.317 1.00 0.00 C ATOM 40 O LYS X 3 60.776 8.173 -3.394 1.00 0.00 O ATOM 41 CB LYS X 3 63.326 8.059 -1.831 1.00 0.00 C ATOM 42 CG LYS X 3 64.833 7.860 -1.581 1.00 0.00 C ATOM 43 CD LYS X 3 65.376 6.711 -2.443 1.00 0.00 C ATOM 44 CE LYS X 3 66.798 6.368 -1.994 1.00 0.00 C ATOM 45 NZ LYS X 3 66.760 5.792 -0.621 1.00 0.00 N ATOM 0 H LYS X 3 64.191 10.351 -2.316 1.00 0.00 H new ATOM 0 HA LYS X 3 63.415 8.136 -3.983 1.00 0.00 H new ATOM 0 HB2 LYS X 3 62.890 8.638 -1.017 1.00 0.00 H new ATOM 0 HB3 LYS X 3 62.823 7.092 -1.840 1.00 0.00 H new ATOM 0 HG2 LYS X 3 65.370 8.780 -1.811 1.00 0.00 H new ATOM 0 HG3 LYS X 3 65.007 7.645 -0.527 1.00 0.00 H new ATOM 0 HD2 LYS X 3 64.732 5.836 -2.350 1.00 0.00 H new ATOM 0 HD3 LYS X 3 65.374 6.998 -3.495 1.00 0.00 H new ATOM 0 HE2 LYS X 3 67.248 5.656 -2.686 1.00 0.00 H new ATOM 0 HE3 LYS X 3 67.421 7.262 -2.008 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 67.576 5.162 -0.486 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 66.797 6.560 0.079 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 65.881 5.251 -0.496 1.00 0.00 H new ATOM 59 N GLU X 4 61.269 10.369 -3.357 1.00 0.00 N ATOM 60 CA GLU X 4 59.880 10.786 -3.499 1.00 0.00 C ATOM 61 C GLU X 4 59.025 10.185 -2.389 1.00 0.00 C ATOM 62 O GLU X 4 57.812 10.035 -2.539 1.00 0.00 O ATOM 63 CB GLU X 4 59.333 10.345 -4.860 1.00 0.00 C ATOM 64 CG GLU X 4 60.279 10.809 -5.971 1.00 0.00 C ATOM 65 CD GLU X 4 60.344 12.337 -5.985 1.00 0.00 C ATOM 66 OE1 GLU X 4 61.125 12.884 -5.224 1.00 0.00 O ATOM 67 OE2 GLU X 4 59.611 12.935 -6.755 1.00 0.00 O ATOM 0 H GLU X 4 61.938 11.136 -3.293 1.00 0.00 H new ATOM 0 HA GLU X 4 59.840 11.873 -3.428 1.00 0.00 H new ATOM 0 HB2 GLU X 4 59.229 9.260 -4.887 1.00 0.00 H new ATOM 0 HB3 GLU X 4 58.339 10.764 -5.017 1.00 0.00 H new ATOM 0 HG2 GLU X 4 61.274 10.394 -5.812 1.00 0.00 H new ATOM 0 HG3 GLU X 4 59.931 10.441 -6.936 1.00 0.00 H new ATOM 74 N LYS X 5 59.664 9.840 -1.273 1.00 0.00 N ATOM 75 CA LYS X 5 58.949 9.255 -0.146 1.00 0.00 C ATOM 76 C LYS X 5 58.123 8.068 -0.610 1.00 0.00 C ATOM 77 O LYS X 5 56.997 7.875 -0.153 1.00 0.00 O ATOM 78 CB LYS X 5 58.016 10.296 0.474 1.00 0.00 C ATOM 79 CG LYS X 5 58.838 11.491 0.989 1.00 0.00 C ATOM 80 CD LYS X 5 57.928 12.707 1.228 1.00 0.00 C ATOM 81 CE LYS X 5 57.011 12.461 2.432 1.00 0.00 C ATOM 82 NZ LYS X 5 57.827 12.075 3.617 1.00 0.00 N ATOM 0 H LYS X 5 60.667 9.955 -1.127 1.00 0.00 H new ATOM 0 HA LYS X 5 59.678 8.925 0.594 1.00 0.00 H new ATOM 0 HB2 LYS X 5 57.290 10.634 -0.266 1.00 0.00 H new ATOM 0 HB3 LYS X 5 57.452 9.850 1.294 1.00 0.00 H new ATOM 0 HG2 LYS X 5 59.344 11.220 1.916 1.00 0.00 H new ATOM 0 HG3 LYS X 5 59.613 11.746 0.266 1.00 0.00 H new ATOM 0 HD2 LYS X 5 58.536 13.595 1.401 1.00 0.00 H new ATOM 0 HD3 LYS X 5 57.327 12.900 0.339 1.00 0.00 H new ATOM 0 HE2 LYS X 5 56.436 13.360 2.652 1.00 0.00 H new ATOM 0 HE3 LYS X 5 56.294 11.673 2.200 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 57.297 12.284 4.487 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 58.038 11.057 3.576 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 58.717 12.614 3.616 1.00 0.00 H new ATOM 96 N ILE X 6 58.679 7.285 -1.538 1.00 0.00 N ATOM 97 CA ILE X 6 57.974 6.124 -2.086 1.00 0.00 C ATOM 98 C ILE X 6 56.507 6.480 -2.328 1.00 0.00 C ATOM 99 O ILE X 6 55.610 5.663 -2.138 1.00 0.00 O ATOM 100 CB ILE X 6 58.100 4.881 -1.151 1.00 0.00 C ATOM 101 CG1 ILE X 6 57.436 3.635 -1.810 1.00 0.00 C ATOM 102 CG2 ILE X 6 57.456 5.157 0.221 1.00 0.00 C ATOM 103 CD1 ILE X 6 58.166 2.354 -1.383 1.00 0.00 C ATOM 0 H ILE X 6 59.611 7.433 -1.924 1.00 0.00 H new ATOM 0 HA ILE X 6 58.437 5.857 -3.036 1.00 0.00 H new ATOM 0 HB ILE X 6 59.160 4.679 -1.000 1.00 0.00 H new ATOM 0 HG12 ILE X 6 56.387 3.578 -1.520 1.00 0.00 H new ATOM 0 HG13 ILE X 6 57.462 3.732 -2.895 1.00 0.00 H new ATOM 0 HG21 ILE X 6 57.557 4.276 0.854 1.00 0.00 H new ATOM 0 HG22 ILE X 6 57.955 6.003 0.694 1.00 0.00 H new ATOM 0 HG23 ILE X 6 56.399 5.388 0.087 1.00 0.00 H new ATOM 0 HD11 ILE X 6 57.691 1.492 -1.851 1.00 0.00 H new ATOM 0 HD12 ILE X 6 59.209 2.408 -1.695 1.00 0.00 H new ATOM 0 HD13 ILE X 6 58.117 2.251 -0.299 1.00 0.00 H new ATOM 115 N ARG X 7 56.291 7.738 -2.722 1.00 0.00 N ATOM 116 CA ARG X 7 54.951 8.259 -2.970 1.00 0.00 C ATOM 117 C ARG X 7 54.192 8.354 -1.660 1.00 0.00 C ATOM 118 O ARG X 7 53.095 7.813 -1.531 1.00 0.00 O ATOM 119 CB ARG X 7 54.169 7.372 -3.951 1.00 0.00 C ATOM 120 CG ARG X 7 55.040 7.044 -5.168 1.00 0.00 C ATOM 121 CD ARG X 7 54.193 6.321 -6.217 1.00 0.00 C ATOM 122 NE ARG X 7 55.059 5.905 -7.356 1.00 0.00 N ATOM 123 CZ ARG X 7 55.964 4.980 -7.184 1.00 0.00 C ATOM 124 NH1 ARG X 7 57.230 5.279 -7.293 1.00 0.00 N ATOM 125 NH2 ARG X 7 55.603 3.758 -6.904 1.00 0.00 N ATOM 0 H ARG X 7 57.037 8.417 -2.876 1.00 0.00 H new ATOM 0 HA ARG X 7 55.054 9.247 -3.418 1.00 0.00 H new ATOM 0 HB2 ARG X 7 53.860 6.452 -3.455 1.00 0.00 H new ATOM 0 HB3 ARG X 7 53.260 7.882 -4.270 1.00 0.00 H new ATOM 0 HG2 ARG X 7 55.457 7.959 -5.588 1.00 0.00 H new ATOM 0 HG3 ARG X 7 55.881 6.419 -4.869 1.00 0.00 H new ATOM 0 HD2 ARG X 7 53.713 5.448 -5.774 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.397 6.976 -6.572 1.00 0.00 H new ATOM 0 HE ARG X 7 54.945 6.343 -8.270 1.00 0.00 H new ATOM 0 HH11 ARG X 7 57.511 6.235 -7.512 1.00 0.00 H new ATOM 0 HH12 ARG X 7 57.938 4.557 -7.159 1.00 0.00 H new ATOM 0 HH21 ARG X 7 54.614 3.525 -6.819 1.00 0.00 H new ATOM 0 HH22 ARG X 7 56.310 3.035 -6.770 1.00 0.00 H new ATOM 139 N LYS X 8 54.788 9.034 -0.682 1.00 0.00 N ATOM 140 CA LYS X 8 54.146 9.171 0.614 1.00 0.00 C ATOM 141 C LYS X 8 53.946 7.834 1.259 1.00 0.00 C ATOM 142 O LYS X 8 54.695 6.887 1.021 1.00 0.00 O ATOM 143 CB LYS X 8 52.848 9.918 0.485 1.00 0.00 C ATOM 144 CG LYS X 8 53.048 11.174 -0.384 1.00 0.00 C ATOM 145 CD LYS X 8 54.190 12.039 0.176 1.00 0.00 C ATOM 146 CE LYS X 8 54.111 13.453 -0.409 1.00 0.00 C ATOM 147 NZ LYS X 8 55.194 14.293 0.174 1.00 0.00 N ATOM 0 H LYS X 8 55.697 9.489 -0.763 1.00 0.00 H new ATOM 0 HA LYS X 8 54.803 9.751 1.262 1.00 0.00 H new ATOM 0 HB2 LYS X 8 52.091 9.274 0.039 1.00 0.00 H new ATOM 0 HB3 LYS X 8 52.483 10.203 1.472 1.00 0.00 H new ATOM 0 HG2 LYS X 8 53.274 10.882 -1.409 1.00 0.00 H new ATOM 0 HG3 LYS X 8 52.125 11.754 -0.414 1.00 0.00 H new ATOM 0 HD2 LYS X 8 54.125 12.082 1.263 1.00 0.00 H new ATOM 0 HD3 LYS X 8 55.152 11.589 -0.068 1.00 0.00 H new ATOM 0 HE2 LYS X 8 54.210 13.415 -1.494 1.00 0.00 H new ATOM 0 HE3 LYS X 8 53.138 13.894 -0.193 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 54.902 15.291 0.166 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 55.376 13.994 1.153 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 56.061 14.182 -0.389 1.00 0.00 H new ATOM 161 N LYS X 9 52.926 7.762 2.070 1.00 0.00 N ATOM 162 CA LYS X 9 52.592 6.553 2.757 1.00 0.00 C ATOM 163 C LYS X 9 51.164 6.667 2.983 1.00 0.00 C ATOM 164 O LYS X 9 50.730 7.187 4.008 1.00 0.00 O ATOM 165 CB LYS X 9 53.356 6.407 4.077 1.00 0.00 C ATOM 166 CG LYS X 9 54.860 6.321 3.801 1.00 0.00 C ATOM 167 CD LYS X 9 55.589 5.878 5.072 1.00 0.00 C ATOM 168 CE LYS X 9 57.099 6.013 4.869 1.00 0.00 C ATOM 169 NZ LYS X 9 57.810 5.501 6.075 1.00 0.00 N ATOM 0 H LYS X 9 52.304 8.545 2.271 1.00 0.00 H new ATOM 0 HA LYS X 9 52.862 5.667 2.183 1.00 0.00 H new ATOM 0 HB2 LYS X 9 53.144 7.257 4.726 1.00 0.00 H new ATOM 0 HB3 LYS X 9 53.022 5.513 4.604 1.00 0.00 H new ATOM 0 HG2 LYS X 9 55.052 5.614 2.994 1.00 0.00 H new ATOM 0 HG3 LYS X 9 55.236 7.290 3.473 1.00 0.00 H new ATOM 0 HD2 LYS X 9 55.269 6.487 5.918 1.00 0.00 H new ATOM 0 HD3 LYS X 9 55.334 4.845 5.308 1.00 0.00 H new ATOM 0 HE2 LYS X 9 57.409 5.454 3.986 1.00 0.00 H new ATOM 0 HE3 LYS X 9 57.361 7.056 4.695 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 58.837 5.593 5.938 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 57.522 6.053 6.908 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 57.568 4.500 6.222 1.00 0.00 H new ATOM 183 N LEU X 10 50.412 6.317 1.946 1.00 0.00 N ATOM 184 CA LEU X 10 49.022 6.548 2.038 1.00 0.00 C ATOM 185 C LEU X 10 48.911 7.958 2.062 1.00 0.00 C ATOM 186 O LEU X 10 48.338 8.464 2.925 1.00 0.00 O ATOM 187 CB LEU X 10 48.404 5.822 3.257 1.00 0.00 C ATOM 188 CG LEU X 10 48.976 4.397 3.378 1.00 0.00 C ATOM 189 CD1 LEU X 10 48.188 3.627 4.441 1.00 0.00 C ATOM 190 CD2 LEU X 10 48.858 3.665 2.035 1.00 0.00 C ATOM 0 H LEU X 10 50.744 5.893 1.080 1.00 0.00 H new ATOM 0 HA LEU X 10 48.451 6.138 1.205 1.00 0.00 H new ATOM 0 HB2 LEU X 10 48.613 6.384 4.168 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.320 5.778 3.151 1.00 0.00 H new ATOM 0 HG LEU X 10 50.027 4.457 3.661 1.00 0.00 H new ATOM 0 HD11 LEU X 10 48.589 2.617 4.531 1.00 0.00 H new ATOM 0 HD12 LEU X 10 48.275 4.138 5.400 1.00 0.00 H new ATOM 0 HD13 LEU X 10 47.139 3.576 4.150 1.00 0.00 H new ATOM 0 HD21 LEU X 10 49.265 2.659 2.132 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.809 3.605 1.744 1.00 0.00 H new ATOM 0 HD23 LEU X 10 49.415 4.210 1.273 1.00 0.00 H new ATOM 202 N LYS X 11 49.522 8.575 1.030 1.00 0.00 N ATOM 203 CA LYS X 11 49.486 9.987 0.835 1.00 0.00 C ATOM 204 C LYS X 11 48.687 10.707 1.870 1.00 0.00 C ATOM 205 O LYS X 11 47.667 11.350 1.632 1.00 0.00 O ATOM 206 CB LYS X 11 49.180 10.347 -0.640 1.00 0.00 C ATOM 207 CG LYS X 11 50.140 9.626 -1.622 1.00 0.00 C ATOM 208 CD LYS X 11 49.513 9.502 -3.012 1.00 0.00 C ATOM 209 CE LYS X 11 50.494 8.794 -3.949 1.00 0.00 C ATOM 210 NZ LYS X 11 50.754 7.416 -3.447 1.00 0.00 N ATOM 0 H LYS X 11 50.053 8.076 0.316 1.00 0.00 H new ATOM 0 HA LYS X 11 50.489 10.377 1.008 1.00 0.00 H new ATOM 0 HB2 LYS X 11 48.150 10.076 -0.874 1.00 0.00 H new ATOM 0 HB3 LYS X 11 49.264 11.425 -0.776 1.00 0.00 H new ATOM 0 HG2 LYS X 11 51.078 10.178 -1.690 1.00 0.00 H new ATOM 0 HG3 LYS X 11 50.381 8.635 -1.238 1.00 0.00 H new ATOM 0 HD2 LYS X 11 48.580 8.942 -2.954 1.00 0.00 H new ATOM 0 HD3 LYS X 11 49.268 10.490 -3.402 1.00 0.00 H new ATOM 0 HE2 LYS X 11 50.084 8.754 -4.958 1.00 0.00 H new ATOM 0 HE3 LYS X 11 51.427 9.354 -4.006 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 50.980 6.792 -4.247 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 51.555 7.433 -2.784 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 49.908 7.059 -2.958 1.00 0.00 H new ATOM 224 N ASN X 12 49.220 10.484 3.069 1.00 0.00 N ATOM 225 CA ASN X 12 48.641 10.984 4.301 1.00 0.00 C ATOM 226 C ASN X 12 47.618 9.949 4.759 1.00 0.00 C ATOM 227 O ASN X 12 47.533 9.579 5.931 1.00 0.00 O ATOM 228 CB ASN X 12 48.089 12.406 4.151 1.00 0.00 C ATOM 229 CG ASN X 12 49.050 13.230 3.294 1.00 0.00 C ATOM 230 OD1 ASN X 12 48.659 14.210 2.691 1.00 0.00 O ATOM 231 ND2 ASN X 12 50.303 12.874 3.217 1.00 0.00 N ATOM 0 H ASN X 12 50.075 9.945 3.208 1.00 0.00 H new ATOM 0 HA ASN X 12 49.398 11.098 5.077 1.00 0.00 H new ATOM 0 HB2 ASN X 12 47.102 12.379 3.689 1.00 0.00 H new ATOM 0 HB3 ASN X 12 47.969 12.868 5.131 1.00 0.00 H new ATOM 0 HD21 ASN X 12 50.954 13.418 2.651 1.00 0.00 H new ATOM 0 HD22 ASN X 12 50.632 12.052 3.723 1.00 0.00 H new ATOM 238 N GLU X 13 46.975 9.386 3.744 1.00 0.00 N ATOM 239 CA GLU X 13 46.076 8.258 3.860 1.00 0.00 C ATOM 240 C GLU X 13 45.746 7.756 2.419 1.00 0.00 C ATOM 241 O GLU X 13 44.805 6.987 2.273 1.00 0.00 O ATOM 242 CB GLU X 13 44.799 8.534 4.706 1.00 0.00 C ATOM 243 CG GLU X 13 44.630 7.464 5.799 1.00 0.00 C ATOM 244 CD GLU X 13 43.281 7.654 6.496 1.00 0.00 C ATOM 245 OE1 GLU X 13 43.228 7.470 7.701 1.00 0.00 O ATOM 246 OE2 GLU X 13 42.324 7.980 5.813 1.00 0.00 O ATOM 0 H GLU X 13 47.073 9.719 2.785 1.00 0.00 H new ATOM 0 HA GLU X 13 46.582 7.476 4.426 1.00 0.00 H new ATOM 0 HB2 GLU X 13 44.866 9.521 5.163 1.00 0.00 H new ATOM 0 HB3 GLU X 13 43.922 8.542 4.059 1.00 0.00 H new ATOM 0 HG2 GLU X 13 44.687 6.468 5.360 1.00 0.00 H new ATOM 0 HG3 GLU X 13 45.440 7.539 6.525 1.00 0.00 H new ATOM 253 N ILE X 14 46.544 8.191 1.346 1.00 0.00 N ATOM 254 CA ILE X 14 46.339 7.796 -0.039 1.00 0.00 C ATOM 255 C ILE X 14 46.010 9.063 -0.771 1.00 0.00 C ATOM 256 O ILE X 14 45.689 9.027 -1.950 1.00 0.00 O ATOM 257 CB ILE X 14 45.284 6.678 -0.320 1.00 0.00 C ATOM 258 CG1 ILE X 14 45.753 5.331 0.302 1.00 0.00 C ATOM 259 CG2 ILE X 14 45.122 6.486 -1.856 1.00 0.00 C ATOM 260 CD1 ILE X 14 44.551 4.435 0.625 1.00 0.00 C ATOM 0 H ILE X 14 47.334 8.824 1.470 1.00 0.00 H new ATOM 0 HA ILE X 14 47.252 7.310 -0.383 1.00 0.00 H new ATOM 0 HB ILE X 14 44.334 6.976 0.124 1.00 0.00 H new ATOM 0 HG12 ILE X 14 46.420 4.818 -0.391 1.00 0.00 H new ATOM 0 HG13 ILE X 14 46.324 5.523 1.210 1.00 0.00 H new ATOM 0 HG21 ILE X 14 44.386 5.706 -2.050 1.00 0.00 H new ATOM 0 HG22 ILE X 14 44.787 7.421 -2.306 1.00 0.00 H new ATOM 0 HG23 ILE X 14 46.079 6.197 -2.290 1.00 0.00 H new ATOM 0 HD11 ILE X 14 44.901 3.499 1.059 1.00 0.00 H new ATOM 0 HD12 ILE X 14 43.899 4.943 1.336 1.00 0.00 H new ATOM 0 HD13 ILE X 14 43.997 4.226 -0.290 1.00 0.00 H new ATOM 272 N LYS X 15 46.237 10.216 -0.052 1.00 0.00 N ATOM 273 CA LYS X 15 46.094 11.570 -0.650 1.00 0.00 C ATOM 274 C LYS X 15 45.479 12.518 0.217 1.00 0.00 C ATOM 275 O LYS X 15 44.334 12.359 0.564 1.00 0.00 O ATOM 276 CB LYS X 15 45.320 11.600 -1.962 1.00 0.00 C ATOM 277 CG LYS X 15 46.213 11.238 -3.182 1.00 0.00 C ATOM 278 CD LYS X 15 46.737 12.504 -3.895 1.00 0.00 C ATOM 279 CE LYS X 15 47.343 12.124 -5.255 1.00 0.00 C ATOM 280 NZ LYS X 15 48.248 13.214 -5.716 1.00 0.00 N ATOM 0 H LYS X 15 46.516 10.223 0.929 1.00 0.00 H new ATOM 0 HA LYS X 15 47.132 11.847 -0.834 1.00 0.00 H new ATOM 0 HB2 LYS X 15 44.486 10.901 -1.905 1.00 0.00 H new ATOM 0 HB3 LYS X 15 44.895 12.593 -2.108 1.00 0.00 H new ATOM 0 HG2 LYS X 15 47.055 10.631 -2.850 1.00 0.00 H new ATOM 0 HG3 LYS X 15 45.642 10.633 -3.886 1.00 0.00 H new ATOM 0 HD2 LYS X 15 45.924 13.216 -4.035 1.00 0.00 H new ATOM 0 HD3 LYS X 15 47.488 12.996 -3.277 1.00 0.00 H new ATOM 0 HE2 LYS X 15 47.896 11.189 -5.170 1.00 0.00 H new ATOM 0 HE3 LYS X 15 46.551 11.961 -5.986 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 48.659 12.958 -6.636 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 47.707 14.097 -5.812 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 49.011 13.349 -5.022 1.00 0.00 H new ATOM 294 N LYS X 16 46.234 13.578 0.569 1.00 0.00 N ATOM 295 CA LYS X 16 45.673 14.584 1.436 1.00 0.00 C ATOM 296 C LYS X 16 45.185 13.860 2.680 1.00 0.00 C ATOM 297 O LYS X 16 44.874 14.448 3.709 1.00 0.00 O ATOM 298 CB LYS X 16 44.495 15.129 0.674 1.00 0.00 C ATOM 299 CG LYS X 16 43.812 16.283 1.427 1.00 0.00 C ATOM 300 CD LYS X 16 44.705 17.540 1.416 1.00 0.00 C ATOM 301 CE LYS X 16 43.872 18.780 1.762 1.00 0.00 C ATOM 302 NZ LYS X 16 43.382 18.674 3.166 1.00 0.00 N ATOM 0 H LYS X 16 47.196 13.741 0.270 1.00 0.00 H new ATOM 0 HA LYS X 16 46.369 15.375 1.717 1.00 0.00 H new ATOM 0 HB2 LYS X 16 44.825 15.478 -0.304 1.00 0.00 H new ATOM 0 HB3 LYS X 16 43.773 14.331 0.501 1.00 0.00 H new ATOM 0 HG2 LYS X 16 42.851 16.508 0.964 1.00 0.00 H new ATOM 0 HG3 LYS X 16 43.608 15.984 2.455 1.00 0.00 H new ATOM 0 HD2 LYS X 16 45.517 17.425 2.134 1.00 0.00 H new ATOM 0 HD3 LYS X 16 45.163 17.662 0.434 1.00 0.00 H new ATOM 0 HE2 LYS X 16 44.474 19.681 1.643 1.00 0.00 H new ATOM 0 HE3 LYS X 16 43.029 18.867 1.077 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 42.409 19.036 3.222 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 43.399 17.678 3.465 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 43.996 19.234 3.791 1.00 0.00 H new ATOM 316 N LYS X 17 45.120 12.551 2.434 1.00 0.00 N ATOM 317 CA LYS X 17 44.659 11.484 3.351 1.00 0.00 C ATOM 318 C LYS X 17 43.576 10.598 2.668 1.00 0.00 C ATOM 319 O LYS X 17 42.663 10.283 3.328 1.00 0.00 O ATOM 320 CB LYS X 17 44.075 12.054 4.693 1.00 0.00 C ATOM 321 CG LYS X 17 45.190 12.400 5.700 1.00 0.00 C ATOM 322 CD LYS X 17 44.565 12.704 7.065 1.00 0.00 C ATOM 323 CE LYS X 17 45.670 13.025 8.073 1.00 0.00 C ATOM 324 NZ LYS X 17 45.057 13.428 9.370 1.00 0.00 N ATOM 0 H LYS X 17 45.405 12.173 1.531 1.00 0.00 H new ATOM 0 HA LYS X 17 45.539 10.885 3.588 1.00 0.00 H new ATOM 0 HB2 LYS X 17 43.485 12.946 4.483 1.00 0.00 H new ATOM 0 HB3 LYS X 17 43.399 11.322 5.136 1.00 0.00 H new ATOM 0 HG2 LYS X 17 45.890 11.568 5.785 1.00 0.00 H new ATOM 0 HG3 LYS X 17 45.759 13.261 5.348 1.00 0.00 H new ATOM 0 HD2 LYS X 17 43.878 13.546 6.983 1.00 0.00 H new ATOM 0 HD3 LYS X 17 43.982 11.849 7.408 1.00 0.00 H new ATOM 0 HE2 LYS X 17 46.311 12.155 8.216 1.00 0.00 H new ATOM 0 HE3 LYS X 17 46.302 13.827 7.693 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 45.808 13.646 10.056 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 44.463 14.270 9.227 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 44.471 12.649 9.734 1.00 0.00 H new ATOM 338 N TRP X 18 43.742 10.259 1.354 1.00 0.00 N ATOM 339 CA TRP X 18 42.863 9.500 0.420 1.00 0.00 C ATOM 340 C TRP X 18 42.015 10.419 -0.294 1.00 0.00 C ATOM 341 O TRP X 18 40.849 10.167 -0.479 1.00 0.00 O ATOM 342 CB TRP X 18 42.135 8.187 0.850 1.00 0.00 C ATOM 343 CG TRP X 18 41.923 7.234 -0.314 1.00 0.00 C ATOM 344 CD1 TRP X 18 41.909 7.561 -1.636 1.00 0.00 C ATOM 345 CD2 TRP X 18 41.634 5.806 -0.252 1.00 0.00 C ATOM 346 NE1 TRP X 18 41.672 6.417 -2.381 1.00 0.00 N ATOM 347 CE2 TRP X 18 41.491 5.312 -1.580 1.00 0.00 C ATOM 348 CE3 TRP X 18 41.499 4.889 0.822 1.00 0.00 C ATOM 349 CZ2 TRP X 18 41.219 3.956 -1.835 1.00 0.00 C ATOM 350 CZ3 TRP X 18 41.224 3.523 0.570 1.00 0.00 C ATOM 351 CH2 TRP X 18 41.085 3.059 -0.757 1.00 0.00 C ATOM 0 H TRP X 18 44.594 10.546 0.872 1.00 0.00 H new ATOM 0 HA TRP X 18 43.598 9.015 -0.222 1.00 0.00 H new ATOM 0 HB2 TRP X 18 42.719 7.688 1.623 1.00 0.00 H new ATOM 0 HB3 TRP X 18 41.170 8.438 1.291 1.00 0.00 H new ATOM 0 HD1 TRP X 18 42.058 8.552 -2.039 1.00 0.00 H new ATOM 0 HE1 TRP X 18 41.636 6.396 -3.400 1.00 0.00 H new ATOM 0 HE3 TRP X 18 41.607 5.235 1.839 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 41.114 3.605 -2.851 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 41.120 2.834 1.395 1.00 0.00 H new ATOM 0 HH2 TRP X 18 40.876 2.016 -0.945 1.00 0.00 H new ATOM 362 N ARG X 19 42.645 11.548 -0.688 1.00 0.00 N ATOM 363 CA ARG X 19 41.965 12.599 -1.340 1.00 0.00 C ATOM 364 C ARG X 19 41.272 13.202 -0.193 1.00 0.00 C ATOM 365 O ARG X 19 40.217 13.694 -0.260 1.00 0.00 O ATOM 366 CB ARG X 19 40.988 12.078 -2.341 1.00 0.00 C ATOM 367 CG ARG X 19 41.699 11.291 -3.465 1.00 0.00 C ATOM 368 CD ARG X 19 42.194 12.246 -4.565 1.00 0.00 C ATOM 369 NE ARG X 19 41.051 12.618 -5.449 1.00 0.00 N ATOM 370 CZ ARG X 19 41.119 13.687 -6.198 1.00 0.00 C ATOM 371 NH1 ARG X 19 42.258 14.304 -6.354 1.00 0.00 N ATOM 372 NH2 ARG X 19 40.048 14.136 -6.791 1.00 0.00 N ATOM 0 H ARG X 19 43.640 11.720 -0.545 1.00 0.00 H new ATOM 0 HA ARG X 19 42.604 13.276 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG X 19 40.265 11.432 -1.844 1.00 0.00 H new ATOM 0 HB3 ARG X 19 40.430 12.908 -2.773 1.00 0.00 H new ATOM 0 HG2 ARG X 19 42.541 10.736 -3.051 1.00 0.00 H new ATOM 0 HG3 ARG X 19 41.014 10.559 -3.893 1.00 0.00 H new ATOM 0 HD2 ARG X 19 42.628 13.140 -4.118 1.00 0.00 H new ATOM 0 HD3 ARG X 19 42.980 11.769 -5.150 1.00 0.00 H new ATOM 0 HE ARG X 19 40.214 12.036 -5.469 1.00 0.00 H new ATOM 0 HH11 ARG X 19 43.096 13.952 -5.891 1.00 0.00 H new ATOM 0 HH12 ARG X 19 42.310 15.138 -6.939 1.00 0.00 H new ATOM 0 HH21 ARG X 19 39.158 13.653 -6.670 1.00 0.00 H new ATOM 0 HH22 ARG X 19 40.100 14.970 -7.376 1.00 0.00 H new ATOM 386 N LYS X 20 41.919 13.032 0.900 1.00 0.00 N ATOM 387 CA LYS X 20 41.474 13.448 2.153 1.00 0.00 C ATOM 388 C LYS X 20 41.023 12.327 2.938 1.00 0.00 C ATOM 389 O LYS X 20 40.824 12.484 4.134 1.00 0.00 O ATOM 390 CB LYS X 20 40.601 14.735 2.119 1.00 0.00 C ATOM 391 CG LYS X 20 40.780 15.612 3.404 1.00 0.00 C ATOM 392 CD LYS X 20 40.514 17.091 3.072 1.00 0.00 C ATOM 393 CE LYS X 20 40.348 17.895 4.365 1.00 0.00 C ATOM 394 NZ LYS X 20 41.523 17.660 5.252 1.00 0.00 N ATOM 0 H LYS X 20 42.827 12.569 0.932 1.00 0.00 H new ATOM 0 HA LYS X 20 42.319 13.828 2.727 1.00 0.00 H new ATOM 0 HB2 LYS X 20 40.862 15.325 1.241 1.00 0.00 H new ATOM 0 HB3 LYS X 20 39.552 14.457 2.016 1.00 0.00 H new ATOM 0 HG2 LYS X 20 40.094 15.276 4.182 1.00 0.00 H new ATOM 0 HG3 LYS X 20 41.790 15.495 3.797 1.00 0.00 H new ATOM 0 HD2 LYS X 20 41.339 17.495 2.486 1.00 0.00 H new ATOM 0 HD3 LYS X 20 39.616 17.179 2.461 1.00 0.00 H new ATOM 0 HE2 LYS X 20 40.258 18.957 4.136 1.00 0.00 H new ATOM 0 HE3 LYS X 20 39.430 17.600 4.874 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 41.208 17.202 6.131 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 42.207 17.045 4.766 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 41.974 18.569 5.478 1.00 0.00 H new ATOM 408 N ALA X 21 40.965 11.171 2.278 1.00 0.00 N ATOM 409 CA ALA X 21 40.549 9.887 3.039 1.00 0.00 C ATOM 410 C ALA X 21 39.354 9.457 2.398 1.00 0.00 C ATOM 411 O ALA X 21 38.356 9.107 3.031 1.00 0.00 O ATOM 412 CB ALA X 21 40.206 10.120 4.510 1.00 0.00 C ATOM 0 H ALA X 21 41.175 11.048 1.288 1.00 0.00 H new ATOM 0 HA ALA X 21 41.378 9.180 3.017 1.00 0.00 H new ATOM 0 HB1 ALA X 21 39.925 9.174 4.972 1.00 0.00 H new ATOM 0 HB2 ALA X 21 41.074 10.532 5.025 1.00 0.00 H new ATOM 0 HB3 ALA X 21 39.374 10.821 4.583 1.00 0.00 H new ATOM 418 N VAL X 22 39.363 9.736 1.118 1.00 0.00 N ATOM 419 CA VAL X 22 38.200 9.629 0.442 1.00 0.00 C ATOM 420 C VAL X 22 37.540 10.800 1.109 1.00 0.00 C ATOM 421 O VAL X 22 36.314 10.911 1.034 1.00 0.00 O ATOM 422 CB VAL X 22 37.414 8.279 0.681 1.00 0.00 C ATOM 423 CG1 VAL X 22 36.513 7.974 -0.524 1.00 0.00 C ATOM 424 CG2 VAL X 22 38.408 7.105 0.878 1.00 0.00 C ATOM 0 H VAL X 22 40.175 10.030 0.575 1.00 0.00 H new ATOM 0 HA VAL X 22 38.275 9.624 -0.645 1.00 0.00 H new ATOM 0 HB VAL X 22 36.803 8.391 1.577 1.00 0.00 H new ATOM 0 HG11 VAL X 22 35.976 7.042 -0.350 1.00 0.00 H new ATOM 0 HG12 VAL X 22 35.798 8.786 -0.658 1.00 0.00 H new ATOM 0 HG13 VAL X 22 37.125 7.878 -1.421 1.00 0.00 H new ATOM 0 HG21 VAL X 22 37.853 6.182 1.042 1.00 0.00 H new ATOM 0 HG22 VAL X 22 39.030 7.002 -0.011 1.00 0.00 H new ATOM 0 HG23 VAL X 22 39.041 7.306 1.742 1.00 0.00 H new ATOM 434 N ILE X 23 38.381 11.759 1.822 1.00 0.00 N ATOM 435 CA ILE X 23 37.537 12.855 2.435 1.00 0.00 C ATOM 436 C ILE X 23 37.316 13.823 1.334 1.00 0.00 C ATOM 437 O ILE X 23 36.446 14.694 1.385 1.00 0.00 O ATOM 438 CB ILE X 23 37.980 13.507 3.799 1.00 0.00 C ATOM 439 CG1 ILE X 23 37.346 12.711 4.987 1.00 0.00 C ATOM 440 CG2 ILE X 23 37.491 14.975 3.900 1.00 0.00 C ATOM 441 CD1 ILE X 23 38.180 12.873 6.272 1.00 0.00 C ATOM 0 H ILE X 23 39.394 11.773 1.944 1.00 0.00 H new ATOM 0 HA ILE X 23 36.620 12.400 2.810 1.00 0.00 H new ATOM 0 HB ILE X 23 39.069 13.481 3.844 1.00 0.00 H new ATOM 0 HG12 ILE X 23 36.329 13.063 5.163 1.00 0.00 H new ATOM 0 HG13 ILE X 23 37.277 11.655 4.725 1.00 0.00 H new ATOM 0 HG21 ILE X 23 37.811 15.400 4.851 1.00 0.00 H new ATOM 0 HG22 ILE X 23 37.915 15.557 3.082 1.00 0.00 H new ATOM 0 HG23 ILE X 23 36.403 15.001 3.838 1.00 0.00 H new ATOM 0 HD11 ILE X 23 37.715 12.309 7.081 1.00 0.00 H new ATOM 0 HD12 ILE X 23 39.189 12.498 6.101 1.00 0.00 H new ATOM 0 HD13 ILE X 23 38.227 13.927 6.545 1.00 0.00 H new ATOM 453 N ALA X 24 38.047 13.536 0.248 1.00 0.00 N ATOM 454 CA ALA X 24 37.871 14.249 -0.986 1.00 0.00 C ATOM 455 C ALA X 24 37.746 13.363 -2.094 1.00 0.00 C ATOM 456 O ALA X 24 37.082 13.602 -3.100 1.00 0.00 O ATOM 457 CB ALA X 24 38.825 15.392 -1.248 1.00 0.00 C ATOM 0 H ALA X 24 38.763 12.810 0.218 1.00 0.00 H new ATOM 0 HA ALA X 24 36.921 14.766 -0.855 1.00 0.00 H new ATOM 0 HB1 ALA X 24 38.590 15.849 -2.209 1.00 0.00 H new ATOM 0 HB2 ALA X 24 38.726 16.137 -0.458 1.00 0.00 H new ATOM 0 HB3 ALA X 24 39.848 15.015 -1.266 1.00 0.00 H new ATOM 463 N TRP X 25 38.315 12.345 -1.822 1.00 0.00 N ATOM 464 CA TRP X 25 38.242 11.193 -2.800 1.00 0.00 C ATOM 465 C TRP X 25 38.619 11.631 -4.230 1.00 0.00 C ATOM 466 O TRP X 25 38.804 12.816 -4.447 1.00 0.00 O ATOM 467 CB TRP X 25 36.798 10.603 -2.768 1.00 0.00 C ATOM 468 CG TRP X 25 35.893 11.209 -3.811 1.00 0.00 C ATOM 469 CD1 TRP X 25 34.980 12.183 -3.580 1.00 0.00 C ATOM 470 CD2 TRP X 25 35.777 10.867 -5.225 1.00 0.00 C ATOM 471 NE1 TRP X 25 34.332 12.486 -4.765 1.00 0.00 N ATOM 472 CE2 TRP X 25 34.780 11.702 -5.808 1.00 0.00 C ATOM 473 CE3 TRP X 25 36.438 9.930 -6.060 1.00 0.00 C ATOM 474 CZ2 TRP X 25 34.449 11.612 -7.171 1.00 0.00 C ATOM 475 CZ3 TRP X 25 36.107 9.834 -7.433 1.00 0.00 C ATOM 476 CH2 TRP X 25 35.116 10.675 -7.986 1.00 0.00 C ATOM 477 OXT TRP X 25 38.916 10.755 -5.023 1.00 0.00 O ATOM 0 H TRP X 25 38.857 12.176 -0.974 1.00 0.00 H new ATOM 0 HA TRP X 25 38.964 10.432 -2.503 1.00 0.00 H new ATOM 0 HB2 TRP X 25 36.848 9.525 -2.920 1.00 0.00 H new ATOM 0 HB3 TRP X 25 36.366 10.766 -1.781 1.00 0.00 H new ATOM 0 HD1 TRP X 25 34.789 12.648 -2.624 1.00 0.00 H new ATOM 0 HE1 TRP X 25 33.611 13.202 -4.856 1.00 0.00 H new ATOM 0 HE3 TRP X 25 37.199 9.285 -5.645 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 33.690 12.255 -7.591 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 36.614 9.115 -8.060 1.00 0.00 H new ATOM 0 HH2 TRP X 25 34.869 10.600 -9.035 1.00 0.00 H new TER 488 TRP X 25