USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ 147:sc= -0.995 (180deg=-1.69!) USER MOD Single : A 7 LYS NZ :NH3+ -133:sc=-0.00896 (180deg=-0.257) USER MOD Single : A 8 ASN : amide:sc= -0.0715 K(o=-0.071,f=-8.9!) USER MOD Single : A 10 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.00684) USER MOD Single : A 20 HIS : no HE2:sc= -0.0552 K(o=-0.055,f=-7.3!) USER MOD Single : A 21 SER OG : rot -122:sc= -2.76! USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.189 0.784 2.408 1.00 0.00 N ATOM 2 CA VAL A 1 9.442 0.631 1.129 1.00 0.00 C ATOM 3 C VAL A 1 7.940 0.717 1.402 1.00 0.00 C ATOM 4 O VAL A 1 7.510 0.706 2.541 1.00 0.00 O ATOM 5 CB VAL A 1 9.803 -0.764 0.576 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.266 -0.795 0.121 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.610 -1.834 1.656 1.00 0.00 C ATOM 0 H1 VAL A 1 11.057 0.212 2.374 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.439 1.784 2.547 1.00 0.00 H new ATOM 0 H3 VAL A 1 9.594 0.463 3.198 1.00 0.00 H new ATOM 0 HA VAL A 1 9.701 1.413 0.416 1.00 0.00 H new ATOM 0 HB VAL A 1 9.146 -0.969 -0.270 1.00 0.00 H new ATOM 0 HG11 VAL A 1 11.506 -1.785 -0.266 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.419 -0.052 -0.662 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.915 -0.570 0.967 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.869 -2.812 1.250 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.254 -1.612 2.507 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.569 -1.840 1.981 1.00 0.00 H new ATOM 19 N GLY A 2 7.144 0.792 0.371 1.00 0.00 N ATOM 20 CA GLY A 2 5.666 0.860 0.566 1.00 0.00 C ATOM 21 C GLY A 2 5.043 1.915 -0.351 1.00 0.00 C ATOM 22 O GLY A 2 3.854 1.882 -0.616 1.00 0.00 O ATOM 0 H GLY A 2 7.453 0.809 -0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.223 -0.114 0.360 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.443 1.098 1.606 1.00 0.00 H new ATOM 26 N GLU A 3 5.833 2.847 -0.836 1.00 0.00 N ATOM 27 CA GLU A 3 5.298 3.921 -1.741 1.00 0.00 C ATOM 28 C GLU A 3 4.384 3.334 -2.823 1.00 0.00 C ATOM 29 O GLU A 3 3.396 3.933 -3.212 1.00 0.00 O ATOM 30 CB GLU A 3 6.534 4.561 -2.386 1.00 0.00 C ATOM 31 CG GLU A 3 7.471 3.469 -2.925 1.00 0.00 C ATOM 32 CD GLU A 3 8.497 4.081 -3.874 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.928 5.187 -3.622 1.00 0.00 O ATOM 34 OE2 GLU A 3 8.841 3.429 -4.838 1.00 0.00 O ATOM 0 H GLU A 3 6.833 2.911 -0.643 1.00 0.00 H new ATOM 0 HA GLU A 3 4.698 4.642 -1.186 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.230 5.223 -3.197 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.060 5.174 -1.654 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.979 2.974 -2.098 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.892 2.706 -3.446 1.00 0.00 H new ATOM 41 N ARG A 4 4.714 2.166 -3.307 1.00 0.00 N ATOM 42 CA ARG A 4 3.887 1.519 -4.366 1.00 0.00 C ATOM 43 C ARG A 4 2.428 1.362 -3.899 1.00 0.00 C ATOM 44 O ARG A 4 1.527 1.248 -4.711 1.00 0.00 O ATOM 45 CB ARG A 4 4.573 0.158 -4.627 1.00 0.00 C ATOM 46 CG ARG A 4 3.639 -1.017 -4.306 1.00 0.00 C ATOM 47 CD ARG A 4 2.822 -1.388 -5.554 1.00 0.00 C ATOM 48 NE ARG A 4 2.009 -2.576 -5.149 1.00 0.00 N ATOM 49 CZ ARG A 4 0.921 -2.915 -5.808 1.00 0.00 C ATOM 50 NH1 ARG A 4 0.533 -2.230 -6.860 1.00 0.00 N ATOM 51 NH2 ARG A 4 0.229 -3.957 -5.412 1.00 0.00 N ATOM 0 H ARG A 4 5.529 1.628 -3.011 1.00 0.00 H new ATOM 0 HA ARG A 4 3.832 2.112 -5.279 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.885 0.101 -5.670 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.475 0.082 -4.020 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.221 -1.876 -3.973 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.970 -0.749 -3.488 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.184 -0.562 -5.867 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.473 -1.624 -6.396 1.00 0.00 H new ATOM 0 HE ARG A 4 2.303 -3.134 -4.347 1.00 0.00 H new ATOM 0 HH11 ARG A 4 1.077 -1.426 -7.174 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -0.312 -2.502 -7.363 1.00 0.00 H new ATOM 0 HH21 ARG A 4 0.536 -4.495 -4.601 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -0.616 -4.229 -5.915 1.00 0.00 H new ATOM 65 N CYS A 5 2.180 1.357 -2.610 1.00 0.00 N ATOM 66 CA CYS A 5 0.779 1.209 -2.133 1.00 0.00 C ATOM 67 C CYS A 5 0.025 2.537 -2.265 1.00 0.00 C ATOM 68 O CYS A 5 -0.898 2.637 -3.046 1.00 0.00 O ATOM 69 CB CYS A 5 0.865 0.767 -0.672 1.00 0.00 C ATOM 70 SG CYS A 5 -0.727 0.028 -0.213 1.00 0.00 S ATOM 0 H CYS A 5 2.884 1.449 -1.878 1.00 0.00 H new ATOM 0 HA CYS A 5 0.231 0.477 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.672 0.046 -0.539 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.089 1.618 -0.029 1.00 0.00 H new ATOM 75 N CYS A 6 0.404 3.560 -1.530 1.00 0.00 N ATOM 76 CA CYS A 6 -0.324 4.871 -1.656 1.00 0.00 C ATOM 77 C CYS A 6 -0.390 5.289 -3.132 1.00 0.00 C ATOM 78 O CYS A 6 -1.385 5.823 -3.593 1.00 0.00 O ATOM 79 CB CYS A 6 0.476 5.904 -0.850 1.00 0.00 C ATOM 80 SG CYS A 6 0.730 5.347 0.848 1.00 0.00 S ATOM 0 H CYS A 6 1.172 3.547 -0.859 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.345 4.793 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.440 6.075 -1.328 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.053 6.857 -0.848 1.00 0.00 H new ATOM 85 N LYS A 7 0.656 5.036 -3.883 1.00 0.00 N ATOM 86 CA LYS A 7 0.654 5.399 -5.337 1.00 0.00 C ATOM 87 C LYS A 7 -0.433 4.622 -6.091 1.00 0.00 C ATOM 88 O LYS A 7 -0.830 4.998 -7.178 1.00 0.00 O ATOM 89 CB LYS A 7 2.029 4.976 -5.854 1.00 0.00 C ATOM 90 CG LYS A 7 3.058 6.077 -5.581 1.00 0.00 C ATOM 91 CD LYS A 7 3.168 7.001 -6.802 1.00 0.00 C ATOM 92 CE LYS A 7 4.026 6.337 -7.888 1.00 0.00 C ATOM 93 NZ LYS A 7 5.442 6.518 -7.445 1.00 0.00 N ATOM 0 H LYS A 7 1.513 4.593 -3.551 1.00 0.00 H new ATOM 0 HA LYS A 7 0.455 6.461 -5.483 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.339 4.050 -5.369 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.977 4.774 -6.924 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.764 6.653 -4.703 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.029 5.633 -5.361 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.175 7.218 -7.194 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.610 7.953 -6.509 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.779 5.280 -7.991 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.857 6.801 -8.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.015 6.859 -8.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.478 7.212 -6.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.820 5.608 -7.112 1.00 0.00 H new ATOM 107 N ASN A 8 -0.889 3.527 -5.539 1.00 0.00 N ATOM 108 CA ASN A 8 -1.923 2.699 -6.230 1.00 0.00 C ATOM 109 C ASN A 8 -3.213 2.591 -5.404 1.00 0.00 C ATOM 110 O ASN A 8 -4.238 2.163 -5.909 1.00 0.00 O ATOM 111 CB ASN A 8 -1.264 1.329 -6.382 1.00 0.00 C ATOM 112 CG ASN A 8 -0.757 1.174 -7.807 1.00 0.00 C ATOM 113 OD1 ASN A 8 -1.529 1.145 -8.742 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.514 1.084 -8.019 1.00 0.00 N ATOM 0 H ASN A 8 -0.587 3.169 -4.633 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.223 3.136 -7.183 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.439 1.229 -5.677 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.979 0.540 -6.150 1.00 0.00 H new ATOM 0 HD21 ASN A 8 0.867 0.989 -8.971 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.165 1.108 -7.234 1.00 0.00 H new ATOM 121 N GLY A 9 -3.179 2.957 -4.152 1.00 0.00 N ATOM 122 CA GLY A 9 -4.407 2.862 -3.302 1.00 0.00 C ATOM 123 C GLY A 9 -4.893 1.414 -3.283 1.00 0.00 C ATOM 124 O GLY A 9 -4.168 0.515 -2.892 1.00 0.00 O ATOM 0 H GLY A 9 -2.352 3.319 -3.677 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.189 3.199 -2.288 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.187 3.515 -3.694 1.00 0.00 H new ATOM 128 N LYS A 10 -6.104 1.178 -3.717 1.00 0.00 N ATOM 129 CA LYS A 10 -6.641 -0.222 -3.745 1.00 0.00 C ATOM 130 C LYS A 10 -5.722 -1.128 -4.576 1.00 0.00 C ATOM 131 O LYS A 10 -5.630 -2.315 -4.335 1.00 0.00 O ATOM 132 CB LYS A 10 -8.016 -0.123 -4.409 1.00 0.00 C ATOM 133 CG LYS A 10 -9.042 0.383 -3.388 1.00 0.00 C ATOM 134 CD LYS A 10 -10.444 0.365 -4.010 1.00 0.00 C ATOM 135 CE LYS A 10 -11.384 -0.467 -3.124 1.00 0.00 C ATOM 136 NZ LYS A 10 -11.046 -1.893 -3.414 1.00 0.00 N ATOM 0 H LYS A 10 -6.748 1.894 -4.055 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.702 -0.649 -2.744 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.972 0.554 -5.262 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.318 -1.098 -4.791 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.021 -0.244 -2.496 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.787 1.395 -3.073 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.824 1.382 -4.108 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.403 -0.058 -5.014 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.237 -0.235 -2.069 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.429 -0.257 -3.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.891 -2.385 -3.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.295 -1.933 -4.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.716 -2.356 -2.543 1.00 0.00 H new ATOM 150 N ARG A 11 -5.038 -0.573 -5.543 1.00 0.00 N ATOM 151 CA ARG A 11 -4.116 -1.396 -6.387 1.00 0.00 C ATOM 152 C ARG A 11 -2.880 -1.805 -5.587 1.00 0.00 C ATOM 153 O ARG A 11 -2.179 -2.739 -5.928 1.00 0.00 O ATOM 154 CB ARG A 11 -3.714 -0.482 -7.541 1.00 0.00 C ATOM 155 CG ARG A 11 -4.946 -0.139 -8.385 1.00 0.00 C ATOM 156 CD ARG A 11 -4.610 -0.307 -9.867 1.00 0.00 C ATOM 157 NE ARG A 11 -3.538 0.698 -10.154 1.00 0.00 N ATOM 158 CZ ARG A 11 -3.319 1.119 -11.380 1.00 0.00 C ATOM 159 NH1 ARG A 11 -4.050 0.673 -12.375 1.00 0.00 N ATOM 160 NH2 ARG A 11 -2.365 1.983 -11.607 1.00 0.00 N ATOM 0 H ARG A 11 -5.077 0.417 -5.786 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.591 -2.314 -6.732 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.262 0.431 -7.153 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.963 -0.972 -8.160 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.778 -0.788 -8.114 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.263 0.885 -8.187 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.265 -1.319 -10.078 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.487 -0.133 -10.490 1.00 0.00 H new ATOM 0 HE ARG A 11 -2.970 1.061 -9.388 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -4.793 -0.004 -12.199 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -3.875 1.003 -13.324 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.795 2.327 -10.835 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.191 2.313 -12.556 1.00 0.00 H new ATOM 174 N GLY A 12 -2.605 -1.093 -4.538 1.00 0.00 N ATOM 175 CA GLY A 12 -1.410 -1.402 -3.699 1.00 0.00 C ATOM 176 C GLY A 12 -1.791 -2.320 -2.532 1.00 0.00 C ATOM 177 O GLY A 12 -0.934 -2.944 -1.929 1.00 0.00 O ATOM 0 H GLY A 12 -3.160 -0.300 -4.218 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.644 -1.880 -4.310 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.980 -0.477 -3.315 1.00 0.00 H new ATOM 181 N CYS A 13 -3.056 -2.399 -2.195 1.00 0.00 N ATOM 182 CA CYS A 13 -3.481 -3.267 -1.057 1.00 0.00 C ATOM 183 C CYS A 13 -2.991 -4.703 -1.268 1.00 0.00 C ATOM 184 O CYS A 13 -3.153 -5.280 -2.330 1.00 0.00 O ATOM 185 CB CYS A 13 -5.012 -3.217 -1.052 1.00 0.00 C ATOM 186 SG CYS A 13 -5.583 -1.967 0.123 1.00 0.00 S ATOM 0 H CYS A 13 -3.812 -1.898 -2.661 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.064 -2.925 -0.110 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.380 -2.984 -2.051 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.416 -4.193 -0.783 1.00 0.00 H new ATOM 191 N GLY A 14 -2.386 -5.269 -0.261 1.00 0.00 N ATOM 192 CA GLY A 14 -1.859 -6.658 -0.361 1.00 0.00 C ATOM 193 C GLY A 14 -0.927 -6.905 0.826 1.00 0.00 C ATOM 194 O GLY A 14 -0.497 -5.967 1.478 1.00 0.00 O ATOM 0 H GLY A 14 -2.232 -4.820 0.642 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.679 -7.376 -0.356 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.322 -6.794 -1.300 1.00 0.00 H new ATOM 198 N ARG A 15 -0.620 -8.146 1.122 1.00 0.00 N ATOM 199 CA ARG A 15 0.282 -8.436 2.287 1.00 0.00 C ATOM 200 C ARG A 15 1.520 -7.530 2.242 1.00 0.00 C ATOM 201 O ARG A 15 1.939 -7.001 3.253 1.00 0.00 O ATOM 202 CB ARG A 15 0.678 -9.920 2.205 1.00 0.00 C ATOM 203 CG ARG A 15 0.996 -10.338 0.763 1.00 0.00 C ATOM 204 CD ARG A 15 1.412 -11.819 0.731 1.00 0.00 C ATOM 205 NE ARG A 15 0.271 -12.569 1.337 1.00 0.00 N ATOM 206 CZ ARG A 15 0.316 -12.989 2.583 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.318 -12.668 3.366 1.00 0.00 N ATOM 208 NH2 ARG A 15 -0.666 -13.712 3.054 1.00 0.00 N ATOM 0 H ARG A 15 -0.951 -8.966 0.613 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.227 -8.237 3.230 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.547 -10.101 2.838 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.133 -10.536 2.593 1.00 0.00 H new ATOM 0 HG2 ARG A 15 0.124 -10.182 0.128 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.797 -9.717 0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.602 -12.151 -0.290 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.331 -11.980 1.295 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.558 -12.759 0.774 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.076 -12.085 3.011 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.339 -13.001 4.330 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.459 -13.946 2.457 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -0.639 -14.042 4.019 1.00 0.00 H new ATOM 222 N TRP A 16 2.090 -7.321 1.078 1.00 0.00 N ATOM 223 CA TRP A 16 3.275 -6.415 0.979 1.00 0.00 C ATOM 224 C TRP A 16 2.905 -5.064 1.575 1.00 0.00 C ATOM 225 O TRP A 16 3.490 -4.627 2.538 1.00 0.00 O ATOM 226 CB TRP A 16 3.559 -6.270 -0.511 1.00 0.00 C ATOM 227 CG TRP A 16 4.846 -5.541 -0.696 1.00 0.00 C ATOM 228 CD1 TRP A 16 6.058 -6.128 -0.732 1.00 0.00 C ATOM 229 CD2 TRP A 16 5.080 -4.110 -0.859 1.00 0.00 C ATOM 230 NE1 TRP A 16 7.018 -5.166 -0.919 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.472 -3.899 -1.005 1.00 0.00 C ATOM 232 CE3 TRP A 16 4.234 -2.984 -0.896 1.00 0.00 C ATOM 233 CZ2 TRP A 16 7.004 -2.622 -1.194 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.766 -1.704 -1.083 1.00 0.00 C ATOM 235 CH2 TRP A 16 6.149 -1.522 -1.231 1.00 0.00 C ATOM 0 H TRP A 16 1.786 -7.737 0.198 1.00 0.00 H new ATOM 0 HA TRP A 16 4.144 -6.801 1.511 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.613 -7.252 -0.980 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.747 -5.729 -0.997 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.244 -7.187 -0.630 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.017 -5.362 -0.987 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.168 -3.110 -0.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.069 -2.488 -1.311 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.107 -0.849 -1.114 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.551 -0.530 -1.374 1.00 0.00 H new ATOM 246 N CYS A 17 1.911 -4.414 1.028 1.00 0.00 N ATOM 247 CA CYS A 17 1.494 -3.104 1.591 1.00 0.00 C ATOM 248 C CYS A 17 1.078 -3.296 3.050 1.00 0.00 C ATOM 249 O CYS A 17 1.436 -2.522 3.909 1.00 0.00 O ATOM 250 CB CYS A 17 0.308 -2.648 0.743 1.00 0.00 C ATOM 251 SG CYS A 17 -0.352 -1.101 1.412 1.00 0.00 S ATOM 0 H CYS A 17 1.375 -4.734 0.221 1.00 0.00 H new ATOM 0 HA CYS A 17 2.295 -2.365 1.570 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.620 -2.505 -0.292 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.467 -3.415 0.739 1.00 0.00 H new ATOM 256 N ARG A 18 0.342 -4.332 3.340 1.00 0.00 N ATOM 257 CA ARG A 18 -0.079 -4.578 4.752 1.00 0.00 C ATOM 258 C ARG A 18 1.136 -4.558 5.686 1.00 0.00 C ATOM 259 O ARG A 18 1.076 -4.028 6.779 1.00 0.00 O ATOM 260 CB ARG A 18 -0.705 -5.974 4.744 1.00 0.00 C ATOM 261 CG ARG A 18 -1.713 -6.095 5.893 1.00 0.00 C ATOM 262 CD ARG A 18 -1.796 -7.550 6.346 1.00 0.00 C ATOM 263 NE ARG A 18 -2.851 -8.163 5.483 1.00 0.00 N ATOM 264 CZ ARG A 18 -3.787 -8.936 6.000 1.00 0.00 C ATOM 265 NH1 ARG A 18 -3.764 -9.266 7.273 1.00 0.00 N ATOM 266 NH2 ARG A 18 -4.738 -9.396 5.229 1.00 0.00 N ATOM 0 H ARG A 18 0.013 -5.020 2.663 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.771 -3.814 5.107 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.202 -6.155 3.791 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.072 -6.732 4.847 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.409 -5.461 6.726 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.694 -5.747 5.569 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.840 -8.058 6.221 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.059 -7.621 7.401 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.847 -7.981 4.479 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.015 -8.923 7.875 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -4.495 -9.864 7.658 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.751 -9.156 4.238 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.466 -9.994 5.619 1.00 0.00 H new ATOM 280 N ASP A 19 2.228 -5.153 5.279 1.00 0.00 N ATOM 281 CA ASP A 19 3.429 -5.188 6.165 1.00 0.00 C ATOM 282 C ASP A 19 4.429 -4.074 5.829 1.00 0.00 C ATOM 283 O ASP A 19 5.214 -3.673 6.670 1.00 0.00 O ATOM 284 CB ASP A 19 4.068 -6.552 5.909 1.00 0.00 C ATOM 285 CG ASP A 19 4.616 -7.109 7.219 1.00 0.00 C ATOM 286 OD1 ASP A 19 3.832 -7.335 8.121 1.00 0.00 O ATOM 287 OD2 ASP A 19 5.814 -7.298 7.302 1.00 0.00 O ATOM 0 H ASP A 19 2.339 -5.614 4.376 1.00 0.00 H new ATOM 0 HA ASP A 19 3.147 -5.036 7.207 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.332 -7.238 5.489 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.870 -6.458 5.177 1.00 0.00 H new ATOM 292 N HIS A 20 4.442 -3.610 4.608 1.00 0.00 N ATOM 293 CA HIS A 20 5.426 -2.554 4.205 1.00 0.00 C ATOM 294 C HIS A 20 4.756 -1.190 3.990 1.00 0.00 C ATOM 295 O HIS A 20 5.427 -0.211 3.746 1.00 0.00 O ATOM 296 CB HIS A 20 5.991 -3.029 2.854 1.00 0.00 C ATOM 297 CG HIS A 20 6.634 -4.390 2.976 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.888 -5.553 3.089 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.944 -4.790 2.955 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.747 -6.586 3.123 1.00 0.00 C ATOM 301 NE2 HIS A 20 8.016 -6.177 3.044 1.00 0.00 N ATOM 0 H HIS A 20 3.812 -3.916 3.867 1.00 0.00 H new ATOM 0 HA HIS A 20 6.180 -2.425 4.982 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.190 -3.068 2.116 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.725 -2.309 2.491 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.871 -5.614 3.138 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.794 -4.128 2.881 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.448 -7.621 3.204 1.00 0.00 H new ATOM 309 N SER A 21 3.453 -1.107 4.011 1.00 0.00 N ATOM 310 CA SER A 21 2.802 0.206 3.729 1.00 0.00 C ATOM 311 C SER A 21 1.616 0.498 4.653 1.00 0.00 C ATOM 312 O SER A 21 0.590 -0.156 4.579 1.00 0.00 O ATOM 313 CB SER A 21 2.265 0.031 2.309 1.00 0.00 C ATOM 314 OG SER A 21 3.325 -0.155 1.377 1.00 0.00 O ATOM 0 H SER A 21 2.818 -1.880 4.208 1.00 0.00 H new ATOM 0 HA SER A 21 3.506 1.026 3.869 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.593 -0.826 2.275 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.680 0.907 2.028 1.00 0.00 H new ATOM 0 HG SER A 21 3.282 0.542 0.689 1.00 0.00 H new ATOM 320 N ARG A 22 1.701 1.520 5.461 1.00 0.00 N ATOM 321 CA ARG A 22 0.528 1.889 6.307 1.00 0.00 C ATOM 322 C ARG A 22 -0.394 2.743 5.431 1.00 0.00 C ATOM 323 O ARG A 22 -0.607 3.912 5.686 1.00 0.00 O ATOM 324 CB ARG A 22 1.091 2.704 7.479 1.00 0.00 C ATOM 325 CG ARG A 22 1.921 1.790 8.388 1.00 0.00 C ATOM 326 CD ARG A 22 1.005 0.778 9.088 1.00 0.00 C ATOM 327 NE ARG A 22 -0.013 1.601 9.800 1.00 0.00 N ATOM 328 CZ ARG A 22 0.253 2.147 10.972 1.00 0.00 C ATOM 329 NH1 ARG A 22 1.433 1.986 11.537 1.00 0.00 N ATOM 330 NH2 ARG A 22 -0.669 2.859 11.570 1.00 0.00 N ATOM 0 H ARG A 22 2.524 2.112 5.572 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.031 1.035 6.688 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.709 3.520 7.104 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.277 3.155 8.046 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.675 1.266 7.800 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.453 2.386 9.130 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.536 0.107 8.368 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.566 0.155 9.785 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.929 1.745 9.375 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.152 1.435 11.068 1.00 0.00 H new ATOM 0 HH12 ARG A 22 1.627 2.413 12.443 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.580 2.986 11.130 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.476 3.286 12.476 1.00 0.00 H new ATOM 344 N CYS A 23 -0.888 2.179 4.357 1.00 0.00 N ATOM 345 CA CYS A 23 -1.740 2.966 3.415 1.00 0.00 C ATOM 346 C CYS A 23 -2.945 2.139 2.923 1.00 0.00 C ATOM 347 O CYS A 23 -3.681 2.573 2.057 1.00 0.00 O ATOM 348 CB CYS A 23 -0.787 3.238 2.245 1.00 0.00 C ATOM 349 SG CYS A 23 -1.111 4.842 1.499 1.00 0.00 S ATOM 0 H CYS A 23 -0.737 1.206 4.092 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.156 3.864 3.873 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.244 3.199 2.596 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.897 2.456 1.494 1.00 0.00 H new ATOM 354 N CYS A 24 -3.147 0.947 3.440 1.00 0.00 N ATOM 355 CA CYS A 24 -4.285 0.102 2.963 1.00 0.00 C ATOM 356 C CYS A 24 -5.087 -0.444 4.146 1.00 0.00 C ATOM 357 O CYS A 24 -4.603 -1.257 4.907 1.00 0.00 O ATOM 358 CB CYS A 24 -3.612 -1.027 2.180 1.00 0.00 C ATOM 359 SG CYS A 24 -3.967 -0.799 0.426 1.00 0.00 S ATOM 0 H CYS A 24 -2.572 0.526 4.170 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.996 0.659 2.353 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.536 -1.018 2.353 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.981 -1.995 2.518 1.00 0.00 H new HETATM 364 N NH2 A 25 -6.304 -0.021 4.334 1.00 0.00 N TER 367 NH2 A 25