USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : X 5 LYS NZ :NH3+ -166:sc=-0.00667 (180deg=-0.179) USER MOD Single : X 8 LYS NZ :NH3+ -122:sc= -0.645 (180deg=-2.02!) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN :FLIP amide:sc= -3.6 F(o=-6.1!,f=-3.6) 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+ 130:sc= -0.0757 (180deg=-0.711) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N GLY X 2 46.734 4.433 11.233 1.00 0.00 N ATOM 14 CA GLY X 2 47.748 5.283 10.628 1.00 0.00 C ATOM 15 C GLY X 2 48.395 4.630 9.423 1.00 0.00 C ATOM 16 O GLY X 2 48.743 5.303 8.453 1.00 0.00 O ATOM 0 HA2 GLY X 2 47.296 6.228 10.328 1.00 0.00 H new ATOM 0 HA3 GLY X 2 48.514 5.516 11.368 1.00 0.00 H new ATOM 20 N LYS X 3 48.559 3.311 9.484 1.00 0.00 N ATOM 21 CA LYS X 3 49.172 2.578 8.382 1.00 0.00 C ATOM 22 C LYS X 3 48.285 2.636 7.142 1.00 0.00 C ATOM 23 O LYS X 3 48.655 2.141 6.077 1.00 0.00 O ATOM 24 CB LYS X 3 49.401 1.119 8.783 1.00 0.00 C ATOM 25 CG LYS X 3 48.097 0.520 9.316 1.00 0.00 C ATOM 26 CD LYS X 3 48.298 -0.971 9.594 1.00 0.00 C ATOM 27 CE LYS X 3 47.035 -1.546 10.236 1.00 0.00 C ATOM 28 NZ LYS X 3 47.242 -2.992 10.531 1.00 0.00 N ATOM 0 H LYS X 3 48.279 2.733 10.277 1.00 0.00 H new ATOM 0 HA LYS X 3 50.131 3.043 8.152 1.00 0.00 H new ATOM 0 HB2 LYS X 3 49.751 0.546 7.924 1.00 0.00 H new ATOM 0 HB3 LYS X 3 50.178 1.059 9.545 1.00 0.00 H new ATOM 0 HG2 LYS X 3 47.794 1.034 10.229 1.00 0.00 H new ATOM 0 HG3 LYS X 3 47.296 0.661 8.590 1.00 0.00 H new ATOM 0 HD2 LYS X 3 48.519 -1.498 8.666 1.00 0.00 H new ATOM 0 HD3 LYS X 3 49.153 -1.116 10.254 1.00 0.00 H new ATOM 0 HE2 LYS X 3 46.803 -1.006 11.154 1.00 0.00 H new ATOM 0 HE3 LYS X 3 46.184 -1.419 9.567 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 46.383 -3.384 10.968 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 47.444 -3.501 9.647 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 48.044 -3.102 11.185 1.00 0.00 H new ATOM 42 N GLU X 4 47.114 3.245 7.288 1.00 0.00 N ATOM 43 CA GLU X 4 46.178 3.365 6.174 1.00 0.00 C ATOM 44 C GLU X 4 45.110 4.407 6.489 1.00 0.00 C ATOM 45 O GLU X 4 43.951 4.068 6.732 1.00 0.00 O ATOM 46 CB GLU X 4 45.515 2.015 5.898 1.00 0.00 C ATOM 47 CG GLU X 4 44.725 2.091 4.590 1.00 0.00 C ATOM 48 CD GLU X 4 44.077 0.734 4.305 1.00 0.00 C ATOM 49 OE1 GLU X 4 44.637 -0.267 4.721 1.00 0.00 O ATOM 50 OE2 GLU X 4 43.032 0.719 3.676 1.00 0.00 O ATOM 0 H GLU X 4 46.790 3.661 8.161 1.00 0.00 H new ATOM 0 HA GLU X 4 46.731 3.681 5.289 1.00 0.00 H new ATOM 0 HB2 GLU X 4 46.272 1.233 5.833 1.00 0.00 H new ATOM 0 HB3 GLU X 4 44.851 1.749 6.721 1.00 0.00 H new ATOM 0 HG2 GLU X 4 43.960 2.864 4.660 1.00 0.00 H new ATOM 0 HG3 GLU X 4 45.386 2.370 3.769 1.00 0.00 H new ATOM 57 N LYS X 5 45.509 5.674 6.484 1.00 0.00 N ATOM 58 CA LYS X 5 44.580 6.760 6.773 1.00 0.00 C ATOM 59 C LYS X 5 45.234 8.107 6.477 1.00 0.00 C ATOM 60 O LYS X 5 44.658 8.952 5.791 1.00 0.00 O ATOM 61 CB LYS X 5 44.152 6.699 8.244 1.00 0.00 C ATOM 62 CG LYS X 5 42.948 7.617 8.474 1.00 0.00 C ATOM 63 CD LYS X 5 42.551 7.571 9.952 1.00 0.00 C ATOM 64 CE LYS X 5 41.343 8.481 10.187 1.00 0.00 C ATOM 65 NZ LYS X 5 41.768 9.905 10.086 1.00 0.00 N ATOM 0 H LYS X 5 46.463 5.973 6.284 1.00 0.00 H new ATOM 0 HA LYS X 5 43.700 6.651 6.139 1.00 0.00 H new ATOM 0 HB2 LYS X 5 43.897 5.675 8.515 1.00 0.00 H new ATOM 0 HB3 LYS X 5 44.979 7.002 8.886 1.00 0.00 H new ATOM 0 HG2 LYS X 5 43.194 8.638 8.183 1.00 0.00 H new ATOM 0 HG3 LYS X 5 42.111 7.301 7.851 1.00 0.00 H new ATOM 0 HD2 LYS X 5 42.311 6.548 10.243 1.00 0.00 H new ATOM 0 HD3 LYS X 5 43.387 7.891 10.574 1.00 0.00 H new ATOM 0 HE2 LYS X 5 40.566 8.269 9.452 1.00 0.00 H new ATOM 0 HE3 LYS X 5 40.914 8.287 11.170 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 41.022 10.518 10.473 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 42.646 10.045 10.626 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 41.933 10.148 9.088 1.00 0.00 H new ATOM 79 N ILE X 6 46.446 8.294 6.997 1.00 0.00 N ATOM 80 CA ILE X 6 47.195 9.537 6.787 1.00 0.00 C ATOM 81 C ILE X 6 48.697 9.251 6.889 1.00 0.00 C ATOM 82 O ILE X 6 49.304 9.421 7.945 1.00 0.00 O ATOM 83 CB ILE X 6 46.789 10.635 7.831 1.00 0.00 C ATOM 84 CG1 ILE X 6 46.229 9.986 9.107 1.00 0.00 C ATOM 85 CG2 ILE X 6 45.709 11.557 7.247 1.00 0.00 C ATOM 86 CD1 ILE X 6 47.303 9.134 9.789 1.00 0.00 C ATOM 0 H ILE X 6 46.932 7.602 7.567 1.00 0.00 H new ATOM 0 HA ILE X 6 46.956 9.916 5.794 1.00 0.00 H new ATOM 0 HB ILE X 6 47.683 11.212 8.070 1.00 0.00 H new ATOM 0 HG12 ILE X 6 45.880 10.758 9.792 1.00 0.00 H new ATOM 0 HG13 ILE X 6 45.367 9.366 8.859 1.00 0.00 H new ATOM 0 HG21 ILE X 6 45.439 12.313 7.984 1.00 0.00 H new ATOM 0 HG22 ILE X 6 46.093 12.045 6.351 1.00 0.00 H new ATOM 0 HG23 ILE X 6 44.828 10.969 6.991 1.00 0.00 H new ATOM 0 HD11 ILE X 6 46.890 8.682 10.691 1.00 0.00 H new ATOM 0 HD12 ILE X 6 47.632 8.350 9.108 1.00 0.00 H new ATOM 0 HD13 ILE X 6 48.152 9.763 10.055 1.00 0.00 H new ATOM 98 N ARG X 7 49.291 8.820 5.778 1.00 0.00 N ATOM 99 CA ARG X 7 50.721 8.509 5.740 1.00 0.00 C ATOM 100 C ARG X 7 51.020 8.134 4.306 1.00 0.00 C ATOM 101 O ARG X 7 52.147 8.218 3.826 1.00 0.00 O ATOM 102 CB ARG X 7 51.055 7.339 6.714 1.00 0.00 C ATOM 103 CG ARG X 7 52.320 7.643 7.534 1.00 0.00 C ATOM 104 CD ARG X 7 53.545 7.645 6.618 1.00 0.00 C ATOM 105 NE ARG X 7 54.769 7.881 7.436 1.00 0.00 N ATOM 106 CZ ARG X 7 55.947 7.825 6.880 1.00 0.00 C ATOM 107 NH1 ARG X 7 56.060 7.885 5.582 1.00 0.00 N ATOM 108 NH2 ARG X 7 57.014 7.709 7.623 1.00 0.00 N ATOM 0 H ARG X 7 48.806 8.678 4.892 1.00 0.00 H new ATOM 0 HA ARG X 7 51.329 9.355 6.060 1.00 0.00 H new ATOM 0 HB2 ARG X 7 50.214 7.171 7.387 1.00 0.00 H new ATOM 0 HB3 ARG X 7 51.198 6.419 6.147 1.00 0.00 H new ATOM 0 HG2 ARG X 7 52.221 8.611 8.026 1.00 0.00 H new ATOM 0 HG3 ARG X 7 52.443 6.897 8.319 1.00 0.00 H new ATOM 0 HD2 ARG X 7 53.622 6.693 6.092 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.445 8.421 5.859 1.00 0.00 H new ATOM 0 HE ARG X 7 54.685 8.086 8.432 1.00 0.00 H new ATOM 0 HH11 ARG X 7 55.226 7.976 5.001 1.00 0.00 H new ATOM 0 HH12 ARG X 7 56.982 7.841 5.148 1.00 0.00 H new ATOM 0 HH21 ARG X 7 56.926 7.662 8.638 1.00 0.00 H new ATOM 0 HH22 ARG X 7 57.936 7.665 7.188 1.00 0.00 H new ATOM 122 N LYS X 8 49.922 7.761 3.666 1.00 0.00 N ATOM 123 CA LYS X 8 49.834 7.383 2.277 1.00 0.00 C ATOM 124 C LYS X 8 48.828 6.274 2.132 1.00 0.00 C ATOM 125 O LYS X 8 49.136 5.200 1.617 1.00 0.00 O ATOM 126 CB LYS X 8 51.147 6.961 1.635 1.00 0.00 C ATOM 127 CG LYS X 8 51.761 5.725 2.347 1.00 0.00 C ATOM 128 CD LYS X 8 53.293 5.772 2.266 1.00 0.00 C ATOM 129 CE LYS X 8 53.880 4.574 3.013 1.00 0.00 C ATOM 130 NZ LYS X 8 53.558 4.688 4.464 1.00 0.00 N ATOM 0 H LYS X 8 49.019 7.714 4.137 1.00 0.00 H new ATOM 0 HA LYS X 8 49.528 8.284 1.745 1.00 0.00 H new ATOM 0 HB2 LYS X 8 50.980 6.730 0.583 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.853 7.790 1.671 1.00 0.00 H new ATOM 0 HG2 LYS X 8 51.445 5.703 3.390 1.00 0.00 H new ATOM 0 HG3 LYS X 8 51.393 4.810 1.884 1.00 0.00 H new ATOM 0 HD2 LYS X 8 53.613 5.757 1.224 1.00 0.00 H new ATOM 0 HD3 LYS X 8 53.662 6.701 2.700 1.00 0.00 H new ATOM 0 HE2 LYS X 8 53.473 3.646 2.611 1.00 0.00 H new ATOM 0 HE3 LYS X 8 54.960 4.537 2.871 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 54.439 4.691 5.016 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 53.038 5.572 4.636 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 52.971 3.880 4.754 1.00 0.00 H new ATOM 144 N LYS X 9 47.579 6.556 2.514 1.00 0.00 N ATOM 145 CA LYS X 9 46.519 5.571 2.333 1.00 0.00 C ATOM 146 C LYS X 9 46.537 5.165 0.865 1.00 0.00 C ATOM 147 O LYS X 9 45.949 4.171 0.449 1.00 0.00 O ATOM 148 CB LYS X 9 45.159 6.173 2.703 1.00 0.00 C ATOM 149 CG LYS X 9 44.043 5.181 2.363 1.00 0.00 C ATOM 150 CD LYS X 9 42.730 5.649 2.996 1.00 0.00 C ATOM 151 CE LYS X 9 41.632 4.622 2.712 1.00 0.00 C ATOM 152 NZ LYS X 9 40.424 4.949 3.522 1.00 0.00 N ATOM 0 H LYS X 9 47.286 7.435 2.939 1.00 0.00 H new ATOM 0 HA LYS X 9 46.679 4.707 2.978 1.00 0.00 H new ATOM 0 HB2 LYS X 9 45.134 6.412 3.766 1.00 0.00 H new ATOM 0 HB3 LYS X 9 45.005 7.107 2.162 1.00 0.00 H new ATOM 0 HG2 LYS X 9 43.929 5.102 1.282 1.00 0.00 H new ATOM 0 HG3 LYS X 9 44.301 4.188 2.730 1.00 0.00 H new ATOM 0 HD2 LYS X 9 42.857 5.774 4.071 1.00 0.00 H new ATOM 0 HD3 LYS X 9 42.446 6.621 2.593 1.00 0.00 H new ATOM 0 HE2 LYS X 9 41.383 4.624 1.651 1.00 0.00 H new ATOM 0 HE3 LYS X 9 41.985 3.620 2.954 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 39.677 4.251 3.329 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 40.667 4.926 4.533 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 40.084 5.899 3.270 1.00 0.00 H new ATOM 166 N LEU X 10 47.252 6.019 0.140 1.00 0.00 N ATOM 167 CA LEU X 10 47.495 5.978 -1.278 1.00 0.00 C ATOM 168 C LEU X 10 47.350 7.424 -1.698 1.00 0.00 C ATOM 169 O LEU X 10 46.665 7.705 -2.672 1.00 0.00 O ATOM 170 CB LEU X 10 46.484 5.080 -2.038 1.00 0.00 C ATOM 171 CG LEU X 10 46.962 3.599 -2.032 1.00 0.00 C ATOM 172 CD1 LEU X 10 45.756 2.658 -2.156 1.00 0.00 C ATOM 173 CD2 LEU X 10 47.907 3.345 -3.216 1.00 0.00 C ATOM 0 H LEU X 10 47.710 6.820 0.576 1.00 0.00 H new ATOM 0 HA LEU X 10 48.469 5.547 -1.509 1.00 0.00 H new ATOM 0 HB2 LEU X 10 45.501 5.153 -1.572 1.00 0.00 H new ATOM 0 HB3 LEU X 10 46.377 5.430 -3.065 1.00 0.00 H new ATOM 0 HG LEU X 10 47.485 3.409 -1.095 1.00 0.00 H new ATOM 0 HD11 LEU X 10 46.100 1.624 -2.151 1.00 0.00 H new ATOM 0 HD12 LEU X 10 45.080 2.820 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU X 10 45.230 2.861 -3.089 1.00 0.00 H new ATOM 0 HD21 LEU X 10 48.236 2.306 -3.203 1.00 0.00 H new ATOM 0 HD22 LEU X 10 47.383 3.548 -4.150 1.00 0.00 H new ATOM 0 HD23 LEU X 10 48.774 4.001 -3.137 1.00 0.00 H new ATOM 185 N LYS X 11 47.976 8.351 -0.901 1.00 0.00 N ATOM 186 CA LYS X 11 47.876 9.790 -1.153 1.00 0.00 C ATOM 187 C LYS X 11 47.901 10.506 0.097 1.00 0.00 C ATOM 188 O LYS X 11 48.686 11.412 0.129 1.00 0.00 O ATOM 189 CB LYS X 11 46.615 10.230 -1.940 1.00 0.00 C ATOM 190 CG LYS X 11 45.328 9.807 -1.191 1.00 0.00 C ATOM 191 CD LYS X 11 44.157 9.697 -2.175 1.00 0.00 C ATOM 192 CE LYS X 11 42.904 9.234 -1.428 1.00 0.00 C ATOM 193 NZ LYS X 11 41.839 8.888 -2.411 1.00 0.00 N ATOM 0 H LYS X 11 48.546 8.108 -0.091 1.00 0.00 H new ATOM 0 HA LYS X 11 48.735 10.028 -1.781 1.00 0.00 H new ATOM 0 HB2 LYS X 11 46.624 11.311 -2.076 1.00 0.00 H new ATOM 0 HB3 LYS X 11 46.627 9.784 -2.934 1.00 0.00 H new ATOM 0 HG2 LYS X 11 45.486 8.850 -0.693 1.00 0.00 H new ATOM 0 HG3 LYS X 11 45.094 10.536 -0.415 1.00 0.00 H new ATOM 0 HD2 LYS X 11 43.975 10.661 -2.649 1.00 0.00 H new ATOM 0 HD3 LYS X 11 44.401 8.992 -2.970 1.00 0.00 H new ATOM 0 HE2 LYS X 11 43.136 8.368 -0.808 1.00 0.00 H new ATOM 0 HE3 LYS X 11 42.555 10.021 -0.759 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 40.987 8.573 -1.904 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 41.611 9.725 -2.985 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 42.174 8.124 -3.032 1.00 0.00 H new ATOM 207 N ASN X 12 47.114 10.159 1.132 1.00 0.00 N ATOM 208 CA ASN X 12 47.216 10.954 2.362 1.00 0.00 C ATOM 209 C ASN X 12 47.192 12.431 1.972 1.00 0.00 C ATOM 210 O ASN X 12 46.255 13.205 2.164 1.00 0.00 O ATOM 211 CB ASN X 12 48.611 10.665 2.969 1.00 0.00 C ATOM 212 CG ASN X 12 48.882 11.626 4.132 1.00 0.00 C ATOM 213 OD1 ASN X 12 50.051 12.182 4.238 1.00 0.00 O flip ATOM 214 ND2 ASN X 12 48.016 11.874 4.947 1.00 0.00 N flip ATOM 0 H ASN X 12 46.446 9.389 1.146 1.00 0.00 H new ATOM 0 HA ASN X 12 46.409 10.718 3.056 1.00 0.00 H new ATOM 0 HB2 ASN X 12 48.659 9.634 3.319 1.00 0.00 H new ATOM 0 HB3 ASN X 12 49.380 10.778 2.205 1.00 0.00 H new ATOM 0 HD21 ASN X 12 47.098 11.438 4.864 1.00 0.00 H new ATOM 0 HD22 ASN X 12 48.207 12.519 5.714 1.00 0.00 H new ATOM 221 N GLU X 13 48.327 12.670 1.396 1.00 0.00 N ATOM 222 CA GLU X 13 48.847 13.820 0.831 1.00 0.00 C ATOM 223 C GLU X 13 50.298 13.635 1.163 1.00 0.00 C ATOM 224 O GLU X 13 50.855 14.405 1.944 1.00 0.00 O ATOM 225 CB GLU X 13 48.217 15.104 1.426 1.00 0.00 C ATOM 226 CG GLU X 13 48.372 15.132 2.978 1.00 0.00 C ATOM 227 CD GLU X 13 49.473 16.120 3.396 1.00 0.00 C ATOM 228 OE1 GLU X 13 49.477 17.225 2.880 1.00 0.00 O ATOM 229 OE2 GLU X 13 50.290 15.750 4.224 1.00 0.00 O ATOM 0 H GLU X 13 49.004 11.912 1.313 1.00 0.00 H new ATOM 0 HA GLU X 13 48.653 13.952 -0.233 1.00 0.00 H new ATOM 0 HB2 GLU X 13 48.695 15.983 0.993 1.00 0.00 H new ATOM 0 HB3 GLU X 13 47.161 15.152 1.161 1.00 0.00 H new ATOM 0 HG2 GLU X 13 47.426 15.418 3.438 1.00 0.00 H new ATOM 0 HG3 GLU X 13 48.615 14.134 3.342 1.00 0.00 H new ATOM 236 N ILE X 14 50.934 12.575 0.553 1.00 0.00 N ATOM 237 CA ILE X 14 52.392 12.350 0.843 1.00 0.00 C ATOM 238 C ILE X 14 52.764 11.166 0.057 1.00 0.00 C ATOM 239 O ILE X 14 53.416 10.222 0.499 1.00 0.00 O ATOM 240 CB ILE X 14 52.728 12.133 2.368 1.00 0.00 C ATOM 241 CG1 ILE X 14 54.229 12.411 2.597 1.00 0.00 C ATOM 242 CG2 ILE X 14 52.386 10.691 2.853 1.00 0.00 C ATOM 243 CD1 ILE X 14 54.554 12.309 4.092 1.00 0.00 C ATOM 0 H ILE X 14 50.500 11.914 -0.091 1.00 0.00 H new ATOM 0 HA ILE X 14 52.958 13.242 0.574 1.00 0.00 H new ATOM 0 HB ILE X 14 52.114 12.824 2.946 1.00 0.00 H new ATOM 0 HG12 ILE X 14 54.830 11.696 2.035 1.00 0.00 H new ATOM 0 HG13 ILE X 14 54.485 13.404 2.227 1.00 0.00 H new ATOM 0 HG21 ILE X 14 52.636 10.594 3.909 1.00 0.00 H new ATOM 0 HG22 ILE X 14 51.321 10.503 2.713 1.00 0.00 H new ATOM 0 HG23 ILE X 14 52.961 9.967 2.276 1.00 0.00 H new ATOM 0 HD11 ILE X 14 55.615 12.506 4.248 1.00 0.00 H new ATOM 0 HD12 ILE X 14 53.964 13.041 4.643 1.00 0.00 H new ATOM 0 HD13 ILE X 14 54.315 11.307 4.449 1.00 0.00 H new ATOM 255 N LYS X 15 52.137 11.179 -1.076 1.00 0.00 N ATOM 256 CA LYS X 15 52.120 10.077 -1.969 1.00 0.00 C ATOM 257 C LYS X 15 51.507 10.470 -3.239 1.00 0.00 C ATOM 258 O LYS X 15 51.594 9.793 -4.219 1.00 0.00 O ATOM 259 CB LYS X 15 51.145 9.288 -1.240 1.00 0.00 C ATOM 260 CG LYS X 15 50.569 8.101 -2.044 1.00 0.00 C ATOM 261 CD LYS X 15 51.715 7.236 -2.590 1.00 0.00 C ATOM 262 CE LYS X 15 51.150 5.923 -3.136 1.00 0.00 C ATOM 263 NZ LYS X 15 52.204 5.211 -3.912 1.00 0.00 N ATOM 0 H LYS X 15 51.608 11.984 -1.411 1.00 0.00 H new ATOM 0 HA LYS X 15 53.085 9.629 -2.206 1.00 0.00 H new ATOM 0 HB2 LYS X 15 51.609 8.906 -0.330 1.00 0.00 H new ATOM 0 HB3 LYS X 15 50.325 9.937 -0.932 1.00 0.00 H new ATOM 0 HG2 LYS X 15 49.919 7.500 -1.408 1.00 0.00 H new ATOM 0 HG3 LYS X 15 49.956 8.470 -2.866 1.00 0.00 H new ATOM 0 HD2 LYS X 15 52.245 7.771 -3.378 1.00 0.00 H new ATOM 0 HD3 LYS X 15 52.439 7.032 -1.801 1.00 0.00 H new ATOM 0 HE2 LYS X 15 50.802 5.296 -2.315 1.00 0.00 H new ATOM 0 HE3 LYS X 15 50.288 6.123 -3.772 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 51.819 4.319 -4.283 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 52.516 5.809 -4.704 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 53.014 5.008 -3.292 1.00 0.00 H new ATOM 277 N LYS X 16 50.847 11.543 -3.066 1.00 0.00 N ATOM 278 CA LYS X 16 50.050 12.297 -3.967 1.00 0.00 C ATOM 279 C LYS X 16 50.547 13.628 -3.648 1.00 0.00 C ATOM 280 O LYS X 16 50.833 14.436 -4.459 1.00 0.00 O ATOM 281 CB LYS X 16 48.816 12.167 -3.327 1.00 0.00 C ATOM 282 CG LYS X 16 47.743 13.259 -3.642 1.00 0.00 C ATOM 283 CD LYS X 16 46.779 12.745 -4.719 1.00 0.00 C ATOM 284 CE LYS X 16 45.804 13.858 -5.105 1.00 0.00 C ATOM 285 NZ LYS X 16 44.792 13.323 -6.059 1.00 0.00 N ATOM 0 H LYS X 16 50.850 11.986 -2.147 1.00 0.00 H new ATOM 0 HA LYS X 16 50.035 12.062 -5.031 1.00 0.00 H new ATOM 0 HB2 LYS X 16 48.398 11.195 -3.588 1.00 0.00 H new ATOM 0 HB3 LYS X 16 48.990 12.161 -2.251 1.00 0.00 H new ATOM 0 HG2 LYS X 16 47.191 13.511 -2.737 1.00 0.00 H new ATOM 0 HG3 LYS X 16 48.230 14.173 -3.983 1.00 0.00 H new ATOM 0 HD2 LYS X 16 47.338 12.417 -5.595 1.00 0.00 H new ATOM 0 HD3 LYS X 16 46.231 11.879 -4.348 1.00 0.00 H new ATOM 0 HE2 LYS X 16 45.310 14.248 -4.215 1.00 0.00 H new ATOM 0 HE3 LYS X 16 46.345 14.688 -5.559 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 44.129 14.080 -6.322 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 45.271 12.971 -6.912 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 44.269 12.545 -5.610 1.00 0.00 H new ATOM 299 N LYS X 17 50.851 13.718 -2.344 1.00 0.00 N ATOM 300 CA LYS X 17 51.618 14.890 -1.978 1.00 0.00 C ATOM 301 C LYS X 17 52.943 14.263 -2.069 1.00 0.00 C ATOM 302 O LYS X 17 53.974 14.852 -1.743 1.00 0.00 O ATOM 303 CB LYS X 17 51.362 15.586 -0.644 1.00 0.00 C ATOM 304 CG LYS X 17 51.752 17.090 -0.721 1.00 0.00 C ATOM 305 CD LYS X 17 50.589 17.924 -1.281 1.00 0.00 C ATOM 306 CE LYS X 17 51.058 19.363 -1.504 1.00 0.00 C ATOM 307 NZ LYS X 17 52.098 19.388 -2.571 1.00 0.00 N ATOM 0 H LYS X 17 50.604 13.063 -1.602 1.00 0.00 H new ATOM 0 HA LYS X 17 51.391 15.757 -2.599 1.00 0.00 H new ATOM 0 HB2 LYS X 17 50.310 15.492 -0.376 1.00 0.00 H new ATOM 0 HB3 LYS X 17 51.936 15.097 0.143 1.00 0.00 H new ATOM 0 HG2 LYS X 17 52.021 17.452 0.271 1.00 0.00 H new ATOM 0 HG3 LYS X 17 52.631 17.211 -1.354 1.00 0.00 H new ATOM 0 HD2 LYS X 17 50.238 17.495 -2.219 1.00 0.00 H new ATOM 0 HD3 LYS X 17 49.748 17.907 -0.588 1.00 0.00 H new ATOM 0 HE2 LYS X 17 50.214 19.991 -1.789 1.00 0.00 H new ATOM 0 HE3 LYS X 17 51.462 19.773 -0.578 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 51.855 20.113 -3.276 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 53.022 19.611 -2.150 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 52.144 18.457 -3.033 1.00 0.00 H new ATOM 321 N TRP X 18 52.903 13.030 -2.690 1.00 0.00 N ATOM 322 CA TRP X 18 54.198 12.383 -2.979 1.00 0.00 C ATOM 323 C TRP X 18 54.048 11.440 -4.138 1.00 0.00 C ATOM 324 O TRP X 18 54.950 10.653 -4.419 1.00 0.00 O ATOM 325 CB TRP X 18 54.927 11.761 -1.749 1.00 0.00 C ATOM 326 CG TRP X 18 56.418 11.755 -1.936 1.00 0.00 C ATOM 327 CD1 TRP X 18 57.247 12.759 -1.568 1.00 0.00 C ATOM 328 CD2 TRP X 18 57.267 10.703 -2.482 1.00 0.00 C ATOM 329 NE1 TRP X 18 58.549 12.410 -1.883 1.00 0.00 N ATOM 330 CE2 TRP X 18 58.618 11.152 -2.447 1.00 0.00 C ATOM 331 CE3 TRP X 18 57.002 9.414 -3.015 1.00 0.00 C ATOM 332 CZ2 TRP X 18 59.672 10.352 -2.922 1.00 0.00 C ATOM 333 CZ3 TRP X 18 58.061 8.605 -3.492 1.00 0.00 C ATOM 334 CH2 TRP X 18 59.393 9.075 -3.447 1.00 0.00 C ATOM 0 H TRP X 18 52.065 12.521 -2.970 1.00 0.00 H new ATOM 0 HA TRP X 18 54.886 13.178 -3.266 1.00 0.00 H new ATOM 0 HB2 TRP X 18 54.674 12.326 -0.852 1.00 0.00 H new ATOM 0 HB3 TRP X 18 54.575 10.741 -1.594 1.00 0.00 H new ATOM 0 HD1 TRP X 18 56.942 13.685 -1.103 1.00 0.00 H new ATOM 0 HE1 TRP X 18 59.358 13.009 -1.719 1.00 0.00 H new ATOM 0 HE3 TRP X 18 55.987 9.049 -3.057 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 60.689 10.714 -2.885 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 57.850 7.624 -3.892 1.00 0.00 H new ATOM 0 HH2 TRP X 18 60.197 8.455 -3.815 1.00 0.00 H new ATOM 345 N ARG X 19 52.940 11.609 -4.922 1.00 0.00 N ATOM 346 CA ARG X 19 52.810 10.815 -6.158 1.00 0.00 C ATOM 347 C ARG X 19 53.446 11.621 -7.167 1.00 0.00 C ATOM 348 O ARG X 19 52.940 11.741 -8.281 1.00 0.00 O ATOM 349 CB ARG X 19 51.367 10.422 -6.662 1.00 0.00 C ATOM 350 CG ARG X 19 51.477 9.307 -7.716 1.00 0.00 C ATOM 351 CD ARG X 19 50.082 8.768 -8.043 1.00 0.00 C ATOM 352 NE ARG X 19 49.500 8.127 -6.830 1.00 0.00 N ATOM 353 CZ ARG X 19 48.400 7.430 -6.925 1.00 0.00 C ATOM 354 NH1 ARG X 19 47.302 7.999 -7.343 1.00 0.00 N ATOM 355 NH2 ARG X 19 48.398 6.167 -6.600 1.00 0.00 N ATOM 0 H ARG X 19 52.172 12.251 -4.727 1.00 0.00 H new ATOM 0 HA ARG X 19 53.251 9.840 -5.949 1.00 0.00 H new ATOM 0 HB2 ARG X 19 50.757 10.086 -5.824 1.00 0.00 H new ATOM 0 HB3 ARG X 19 50.870 11.293 -7.089 1.00 0.00 H new ATOM 0 HG2 ARG X 19 51.950 9.692 -8.619 1.00 0.00 H new ATOM 0 HG3 ARG X 19 52.110 8.502 -7.343 1.00 0.00 H new ATOM 0 HD2 ARG X 19 49.438 9.579 -8.383 1.00 0.00 H new ATOM 0 HD3 ARG X 19 50.141 8.045 -8.856 1.00 0.00 H new ATOM 0 HE ARG X 19 49.961 8.233 -5.926 1.00 0.00 H new ATOM 0 HH11 ARG X 19 47.304 8.987 -7.595 1.00 0.00 H new ATOM 0 HH12 ARG X 19 46.442 7.455 -7.418 1.00 0.00 H new ATOM 0 HH21 ARG X 19 49.256 5.724 -6.272 1.00 0.00 H new ATOM 0 HH22 ARG X 19 47.539 5.623 -6.674 1.00 0.00 H new ATOM 369 N LYS X 20 54.473 12.312 -6.653 1.00 0.00 N ATOM 370 CA LYS X 20 55.168 13.361 -7.331 1.00 0.00 C ATOM 371 C LYS X 20 54.874 14.486 -6.535 1.00 0.00 C ATOM 372 O LYS X 20 54.826 15.549 -7.006 1.00 0.00 O ATOM 373 CB LYS X 20 54.522 13.708 -8.585 1.00 0.00 C ATOM 374 CG LYS X 20 54.835 12.692 -9.719 1.00 0.00 C ATOM 375 CD LYS X 20 56.045 13.167 -10.557 1.00 0.00 C ATOM 376 CE LYS X 20 55.595 14.175 -11.624 1.00 0.00 C ATOM 377 NZ LYS X 20 56.782 14.920 -12.132 1.00 0.00 N ATOM 0 H LYS X 20 54.839 12.132 -5.718 1.00 0.00 H new ATOM 0 HA LYS X 20 56.210 13.084 -7.492 1.00 0.00 H new ATOM 0 HB2 LYS X 20 53.444 13.756 -8.433 1.00 0.00 H new ATOM 0 HB3 LYS X 20 54.845 14.702 -8.893 1.00 0.00 H new ATOM 0 HG2 LYS X 20 55.045 11.713 -9.289 1.00 0.00 H new ATOM 0 HG3 LYS X 20 53.963 12.577 -10.363 1.00 0.00 H new ATOM 0 HD2 LYS X 20 56.789 13.625 -9.906 1.00 0.00 H new ATOM 0 HD3 LYS X 20 56.523 12.312 -11.034 1.00 0.00 H new ATOM 0 HE2 LYS X 20 55.099 13.656 -12.444 1.00 0.00 H new ATOM 0 HE3 LYS X 20 54.869 14.870 -11.201 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 56.479 15.604 -12.855 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 57.237 15.426 -11.346 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 57.459 14.251 -12.550 1.00 0.00 H new ATOM 391 N ALA X 21 54.459 14.268 -5.415 1.00 0.00 N ATOM 392 CA ALA X 21 53.893 15.319 -4.748 1.00 0.00 C ATOM 393 C ALA X 21 52.715 15.521 -5.515 1.00 0.00 C ATOM 394 O ALA X 21 52.376 16.646 -5.894 1.00 0.00 O ATOM 395 CB ALA X 21 54.742 16.578 -4.508 1.00 0.00 C ATOM 0 H ALA X 21 54.491 13.376 -4.921 1.00 0.00 H new ATOM 0 HA ALA X 21 53.728 15.087 -3.696 1.00 0.00 H new ATOM 0 HB1 ALA X 21 54.151 17.318 -3.968 1.00 0.00 H new ATOM 0 HB2 ALA X 21 55.622 16.317 -3.920 1.00 0.00 H new ATOM 0 HB3 ALA X 21 55.056 16.993 -5.466 1.00 0.00 H new ATOM 401 N VAL X 22 52.223 14.284 -5.969 1.00 0.00 N ATOM 402 CA VAL X 22 51.260 14.312 -7.042 1.00 0.00 C ATOM 403 C VAL X 22 51.717 15.393 -7.984 1.00 0.00 C ATOM 404 O VAL X 22 51.010 15.803 -8.900 1.00 0.00 O ATOM 405 CB VAL X 22 49.717 14.476 -6.768 1.00 0.00 C ATOM 406 CG1 VAL X 22 49.375 15.930 -6.389 1.00 0.00 C ATOM 407 CG2 VAL X 22 48.915 14.079 -8.034 1.00 0.00 C ATOM 0 H VAL X 22 52.482 13.364 -5.612 1.00 0.00 H new ATOM 0 HA VAL X 22 51.270 13.288 -7.415 1.00 0.00 H new ATOM 0 HB VAL X 22 49.449 13.824 -5.936 1.00 0.00 H new ATOM 0 HG11 VAL X 22 48.304 16.016 -6.205 1.00 0.00 H new ATOM 0 HG12 VAL X 22 49.921 16.209 -5.488 1.00 0.00 H new ATOM 0 HG13 VAL X 22 49.657 16.595 -7.205 1.00 0.00 H new ATOM 0 HG21 VAL X 22 47.849 14.194 -7.840 1.00 0.00 H new ATOM 0 HG22 VAL X 22 49.204 14.723 -8.865 1.00 0.00 H new ATOM 0 HG23 VAL X 22 49.128 13.041 -8.289 1.00 0.00 H new ATOM 417 N ILE X 23 52.967 15.854 -7.740 1.00 0.00 N ATOM 418 CA ILE X 23 53.455 16.936 -8.678 1.00 0.00 C ATOM 419 C ILE X 23 54.943 17.257 -8.580 1.00 0.00 C ATOM 420 O ILE X 23 55.536 17.766 -9.532 1.00 0.00 O ATOM 421 CB ILE X 23 52.600 18.258 -8.552 1.00 0.00 C ATOM 422 CG1 ILE X 23 52.531 18.986 -9.927 1.00 0.00 C ATOM 423 CG2 ILE X 23 53.188 19.224 -7.504 1.00 0.00 C ATOM 424 CD1 ILE X 23 51.380 18.424 -10.778 1.00 0.00 C ATOM 0 H ILE X 23 53.602 15.552 -7.001 1.00 0.00 H new ATOM 0 HA ILE X 23 53.310 16.505 -9.669 1.00 0.00 H new ATOM 0 HB ILE X 23 51.601 17.966 -8.230 1.00 0.00 H new ATOM 0 HG12 ILE X 23 52.388 20.055 -9.772 1.00 0.00 H new ATOM 0 HG13 ILE X 23 53.476 18.865 -10.457 1.00 0.00 H new ATOM 0 HG21 ILE X 23 52.570 20.120 -7.448 1.00 0.00 H new ATOM 0 HG22 ILE X 23 53.207 18.736 -6.530 1.00 0.00 H new ATOM 0 HG23 ILE X 23 54.202 19.500 -7.792 1.00 0.00 H new ATOM 0 HD11 ILE X 23 51.347 18.945 -11.735 1.00 0.00 H new ATOM 0 HD12 ILE X 23 51.540 17.360 -10.949 1.00 0.00 H new ATOM 0 HD13 ILE X 23 50.435 18.569 -10.254 1.00 0.00 H new ATOM 436 N ALA X 24 55.549 16.949 -7.431 1.00 0.00 N ATOM 437 CA ALA X 24 56.953 17.197 -7.235 1.00 0.00 C ATOM 438 C ALA X 24 57.696 16.181 -6.483 1.00 0.00 C ATOM 439 O ALA X 24 58.892 16.274 -6.205 1.00 0.00 O ATOM 440 CB ALA X 24 57.039 18.441 -6.514 1.00 0.00 C ATOM 0 H ALA X 24 55.077 16.528 -6.631 1.00 0.00 H new ATOM 0 HA ALA X 24 57.414 17.199 -8.223 1.00 0.00 H new ATOM 0 HB1 ALA X 24 58.086 18.685 -6.334 1.00 0.00 H new ATOM 0 HB2 ALA X 24 56.577 19.235 -7.101 1.00 0.00 H new ATOM 0 HB3 ALA X 24 56.519 18.346 -5.561 1.00 0.00 H new ATOM 446 N TRP X 25 56.947 15.317 -6.142 1.00 0.00 N ATOM 447 CA TRP X 25 57.428 14.163 -5.300 1.00 0.00 C ATOM 448 C TRP X 25 57.853 14.707 -3.933 1.00 0.00 C ATOM 449 O TRP X 25 56.986 14.899 -3.102 1.00 0.00 O ATOM 450 CB TRP X 25 58.655 13.427 -5.966 1.00 0.00 C ATOM 451 CG TRP X 25 58.243 12.155 -6.649 1.00 0.00 C ATOM 452 CD1 TRP X 25 57.544 11.149 -6.077 1.00 0.00 C ATOM 453 CD2 TRP X 25 58.492 11.751 -8.026 1.00 0.00 C ATOM 454 NE1 TRP X 25 57.348 10.146 -7.013 1.00 0.00 N ATOM 455 CE2 TRP X 25 57.913 10.467 -8.231 1.00 0.00 C ATOM 456 CE3 TRP X 25 59.161 12.367 -9.114 1.00 0.00 C ATOM 457 CZ2 TRP X 25 57.994 9.813 -9.473 1.00 0.00 C ATOM 458 CZ3 TRP X 25 59.246 11.713 -10.366 1.00 0.00 C ATOM 459 CH2 TRP X 25 58.662 10.439 -10.545 1.00 0.00 C ATOM 460 OXT TRP X 25 59.010 15.070 -3.801 1.00 0.00 O ATOM 0 H TRP X 25 55.956 15.287 -6.382 1.00 0.00 H new ATOM 0 HA TRP X 25 56.617 13.441 -5.203 1.00 0.00 H new ATOM 0 HB2 TRP X 25 59.127 14.091 -6.690 1.00 0.00 H new ATOM 0 HB3 TRP X 25 59.402 13.204 -5.204 1.00 0.00 H new ATOM 0 HD1 TRP X 25 57.195 11.130 -5.055 1.00 0.00 H new ATOM 0 HE1 TRP X 25 56.848 9.277 -6.825 1.00 0.00 H new ATOM 0 HE3 TRP X 25 59.609 13.342 -8.986 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 57.548 8.838 -9.605 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 59.759 12.190 -11.188 1.00 0.00 H new ATOM 0 HH2 TRP X 25 58.727 9.945 -11.503 1.00 0.00 H new