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+ -130:sc= -1.34 (180deg=-1.8) USER MOD Single : A 7 LYS NZ :NH3+ 155:sc= 1.28 (180deg=1.06) USER MOD Single : A 8 ASN : amide:sc= -1.66 K(o=-1.7,f=-9.5!) USER MOD Single : A 10 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.0509) USER MOD Single : A 20 HIS : no HE2:sc= 0.655 K(o=0.65,f=-6.7!) USER MOD Single : A 21 SER OG : rot -130:sc= -2.25 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.915 0.751 2.831 1.00 0.00 N ATOM 2 CA VAL A 1 9.363 0.761 1.441 1.00 0.00 C ATOM 3 C VAL A 1 7.846 0.558 1.491 1.00 0.00 C ATOM 4 O VAL A 1 7.346 -0.191 2.309 1.00 0.00 O ATOM 5 CB VAL A 1 10.047 -0.403 0.692 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.570 -0.215 0.716 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.681 -1.752 1.345 1.00 0.00 C ATOM 0 H1 VAL A 1 10.525 1.582 2.968 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.133 0.779 3.515 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.472 -0.115 2.977 1.00 0.00 H new ATOM 0 HA VAL A 1 9.552 1.708 0.935 1.00 0.00 H new ATOM 0 HB VAL A 1 9.698 -0.405 -0.341 1.00 0.00 H new ATOM 0 HG11 VAL A 1 12.047 -1.040 0.186 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.828 0.726 0.230 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.918 -0.198 1.749 1.00 0.00 H new ATOM 0 HG21 VAL A 1 10.171 -2.562 0.805 1.00 0.00 H new ATOM 0 HG22 VAL A 1 10.012 -1.755 2.383 1.00 0.00 H new ATOM 0 HG23 VAL A 1 8.601 -1.893 1.308 1.00 0.00 H new ATOM 19 N GLY A 2 7.105 1.209 0.634 1.00 0.00 N ATOM 20 CA GLY A 2 5.617 1.037 0.663 1.00 0.00 C ATOM 21 C GLY A 2 4.925 2.003 -0.308 1.00 0.00 C ATOM 22 O GLY A 2 3.836 1.723 -0.773 1.00 0.00 O ATOM 0 H GLY A 2 7.458 1.847 -0.079 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.362 0.010 0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.249 1.209 1.674 1.00 0.00 H new ATOM 26 N GLU A 3 5.526 3.137 -0.606 1.00 0.00 N ATOM 27 CA GLU A 3 4.885 4.130 -1.536 1.00 0.00 C ATOM 28 C GLU A 3 4.171 3.448 -2.710 1.00 0.00 C ATOM 29 O GLU A 3 3.109 3.879 -3.126 1.00 0.00 O ATOM 30 CB GLU A 3 6.028 5.025 -2.037 1.00 0.00 C ATOM 31 CG GLU A 3 7.050 4.202 -2.818 1.00 0.00 C ATOM 32 CD GLU A 3 8.037 5.149 -3.492 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.973 5.568 -2.835 1.00 0.00 O ATOM 34 OE2 GLU A 3 7.829 5.458 -4.650 1.00 0.00 O ATOM 0 H GLU A 3 6.437 3.418 -0.243 1.00 0.00 H new ATOM 0 HA GLU A 3 4.114 4.701 -1.019 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.627 5.815 -2.672 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.514 5.511 -1.191 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.577 3.522 -2.149 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.547 3.588 -3.565 1.00 0.00 H new ATOM 41 N ARG A 4 4.730 2.385 -3.232 1.00 0.00 N ATOM 42 CA ARG A 4 4.078 1.665 -4.366 1.00 0.00 C ATOM 43 C ARG A 4 2.626 1.324 -3.992 1.00 0.00 C ATOM 44 O ARG A 4 1.761 1.234 -4.842 1.00 0.00 O ATOM 45 CB ARG A 4 4.945 0.405 -4.579 1.00 0.00 C ATOM 46 CG ARG A 4 4.100 -0.875 -4.562 1.00 0.00 C ATOM 47 CD ARG A 4 3.570 -1.136 -5.972 1.00 0.00 C ATOM 48 NE ARG A 4 4.645 -1.917 -6.659 1.00 0.00 N ATOM 49 CZ ARG A 4 4.570 -2.181 -7.948 1.00 0.00 C ATOM 50 NH1 ARG A 4 3.545 -1.776 -8.654 1.00 0.00 N ATOM 51 NH2 ARG A 4 5.532 -2.852 -8.530 1.00 0.00 N ATOM 0 H ARG A 4 5.614 1.984 -2.919 1.00 0.00 H new ATOM 0 HA ARG A 4 4.021 2.253 -5.282 1.00 0.00 H new ATOM 0 HB2 ARG A 4 5.470 0.482 -5.531 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.705 0.350 -3.799 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.701 -1.719 -4.223 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.272 -0.771 -3.861 1.00 0.00 H new ATOM 0 HD2 ARG A 4 2.635 -1.695 -5.943 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.367 -0.202 -6.495 1.00 0.00 H new ATOM 0 HE ARG A 4 5.446 -2.250 -6.123 1.00 0.00 H new ATOM 0 HH11 ARG A 4 2.794 -1.250 -8.207 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.498 -1.986 -9.651 1.00 0.00 H new ATOM 0 HH21 ARG A 4 6.335 -3.168 -7.986 1.00 0.00 H new ATOM 0 HH22 ARG A 4 5.478 -3.059 -9.527 1.00 0.00 H new ATOM 65 N CYS A 5 2.362 1.146 -2.720 1.00 0.00 N ATOM 66 CA CYS A 5 0.982 0.827 -2.266 1.00 0.00 C ATOM 67 C CYS A 5 0.098 2.071 -2.384 1.00 0.00 C ATOM 68 O CYS A 5 -0.895 2.062 -3.087 1.00 0.00 O ATOM 69 CB CYS A 5 1.135 0.401 -0.804 1.00 0.00 C ATOM 70 SG CYS A 5 -0.484 0.411 0.011 1.00 0.00 S ATOM 0 H CYS A 5 3.054 1.210 -1.974 1.00 0.00 H new ATOM 0 HA CYS A 5 0.512 0.046 -2.864 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.573 -0.595 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.816 1.077 -0.288 1.00 0.00 H new ATOM 75 N CYS A 6 0.454 3.147 -1.721 1.00 0.00 N ATOM 76 CA CYS A 6 -0.377 4.388 -1.826 1.00 0.00 C ATOM 77 C CYS A 6 -0.424 4.832 -3.290 1.00 0.00 C ATOM 78 O CYS A 6 -1.452 5.252 -3.781 1.00 0.00 O ATOM 79 CB CYS A 6 0.305 5.460 -0.967 1.00 0.00 C ATOM 80 SG CYS A 6 0.738 4.799 0.658 1.00 0.00 S ATOM 0 H CYS A 6 1.274 3.219 -1.119 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.398 4.219 -1.482 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.203 5.819 -1.470 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.359 6.317 -0.851 1.00 0.00 H new ATOM 85 N LYS A 7 0.673 4.713 -4.001 1.00 0.00 N ATOM 86 CA LYS A 7 0.683 5.100 -5.447 1.00 0.00 C ATOM 87 C LYS A 7 -0.384 4.308 -6.214 1.00 0.00 C ATOM 88 O LYS A 7 -0.866 4.735 -7.245 1.00 0.00 O ATOM 89 CB LYS A 7 2.072 4.717 -5.959 1.00 0.00 C ATOM 90 CG LYS A 7 2.947 5.970 -6.057 1.00 0.00 C ATOM 91 CD LYS A 7 4.388 5.616 -5.678 1.00 0.00 C ATOM 92 CE LYS A 7 5.100 4.984 -6.879 1.00 0.00 C ATOM 93 NZ LYS A 7 6.470 5.578 -6.889 1.00 0.00 N ATOM 0 H LYS A 7 1.562 4.364 -3.641 1.00 0.00 H new ATOM 0 HA LYS A 7 0.470 6.160 -5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.531 3.992 -5.287 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.992 4.240 -6.936 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.914 6.372 -7.070 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.565 6.746 -5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.920 6.512 -5.358 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.393 4.924 -4.835 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.143 3.899 -6.783 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.571 5.201 -7.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 7.126 4.930 -7.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.450 6.488 -7.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.789 5.731 -5.911 1.00 0.00 H new ATOM 107 N ASN A 8 -0.735 3.150 -5.727 1.00 0.00 N ATOM 108 CA ASN A 8 -1.754 2.306 -6.422 1.00 0.00 C ATOM 109 C ASN A 8 -3.122 2.412 -5.747 1.00 0.00 C ATOM 110 O ASN A 8 -4.130 2.043 -6.322 1.00 0.00 O ATOM 111 CB ASN A 8 -1.217 0.883 -6.301 1.00 0.00 C ATOM 112 CG ASN A 8 -0.507 0.503 -7.579 1.00 0.00 C ATOM 113 OD1 ASN A 8 -1.126 0.168 -8.567 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.775 0.542 -7.602 1.00 0.00 N ATOM 0 H ASN A 8 -0.357 2.747 -4.870 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.900 2.619 -7.456 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.531 0.812 -5.457 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.035 0.189 -6.107 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.278 0.291 -8.453 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.292 0.824 -6.769 1.00 0.00 H new ATOM 121 N GLY A 9 -3.170 2.888 -4.531 1.00 0.00 N ATOM 122 CA GLY A 9 -4.474 2.995 -3.814 1.00 0.00 C ATOM 123 C GLY A 9 -5.081 1.599 -3.702 1.00 0.00 C ATOM 124 O GLY A 9 -4.504 0.716 -3.093 1.00 0.00 O ATOM 0 H GLY A 9 -2.359 3.208 -4.002 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.327 3.425 -2.823 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.149 3.660 -4.353 1.00 0.00 H new ATOM 128 N LYS A 10 -6.224 1.381 -4.298 1.00 0.00 N ATOM 129 CA LYS A 10 -6.853 0.021 -4.234 1.00 0.00 C ATOM 130 C LYS A 10 -5.900 -1.035 -4.821 1.00 0.00 C ATOM 131 O LYS A 10 -5.973 -2.199 -4.483 1.00 0.00 O ATOM 132 CB LYS A 10 -8.152 0.112 -5.050 1.00 0.00 C ATOM 133 CG LYS A 10 -7.852 0.564 -6.492 1.00 0.00 C ATOM 134 CD LYS A 10 -8.733 1.765 -6.849 1.00 0.00 C ATOM 135 CE LYS A 10 -9.630 1.418 -8.046 1.00 0.00 C ATOM 136 NZ LYS A 10 -10.660 0.480 -7.518 1.00 0.00 N ATOM 0 H LYS A 10 -6.749 2.079 -4.824 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.061 -0.280 -3.207 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -8.649 -0.858 -5.063 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.837 0.816 -4.577 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -6.800 0.831 -6.588 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.038 -0.255 -7.187 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.347 2.044 -5.993 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -8.109 2.626 -7.088 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.092 2.313 -8.462 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.053 0.956 -8.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.610 -0.419 -8.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.485 0.305 -6.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.605 0.898 -7.639 1.00 0.00 H new ATOM 150 N ARG A 11 -4.996 -0.637 -5.686 1.00 0.00 N ATOM 151 CA ARG A 11 -4.030 -1.622 -6.272 1.00 0.00 C ATOM 152 C ARG A 11 -2.863 -1.875 -5.311 1.00 0.00 C ATOM 153 O ARG A 11 -2.038 -2.743 -5.540 1.00 0.00 O ATOM 154 CB ARG A 11 -3.504 -0.965 -7.550 1.00 0.00 C ATOM 155 CG ARG A 11 -4.603 -0.922 -8.611 1.00 0.00 C ATOM 156 CD ARG A 11 -4.119 -0.097 -9.811 1.00 0.00 C ATOM 157 NE ARG A 11 -4.346 -0.964 -11.011 1.00 0.00 N ATOM 158 CZ ARG A 11 -3.793 -0.662 -12.168 1.00 0.00 C ATOM 159 NH1 ARG A 11 -3.030 0.401 -12.281 1.00 0.00 N ATOM 160 NH2 ARG A 11 -4.003 -1.424 -13.209 1.00 0.00 N ATOM 0 H ARG A 11 -4.885 0.324 -6.011 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.510 -2.582 -6.462 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.158 0.046 -7.333 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.646 -1.521 -7.927 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.857 -1.933 -8.929 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.509 -0.482 -8.195 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.672 0.839 -9.893 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.066 0.163 -9.709 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.933 -1.794 -10.932 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.863 0.997 -11.471 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -2.604 0.630 -13.179 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.594 -2.251 -13.125 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.576 -1.192 -14.106 1.00 0.00 H new ATOM 174 N GLY A 12 -2.770 -1.114 -4.257 1.00 0.00 N ATOM 175 CA GLY A 12 -1.642 -1.290 -3.298 1.00 0.00 C ATOM 176 C GLY A 12 -2.072 -2.126 -2.091 1.00 0.00 C ATOM 177 O GLY A 12 -1.246 -2.730 -1.436 1.00 0.00 O ATOM 0 H GLY A 12 -3.429 -0.374 -4.017 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.805 -1.775 -3.801 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.290 -0.315 -2.962 1.00 0.00 H new ATOM 181 N CYS A 13 -3.338 -2.163 -1.776 1.00 0.00 N ATOM 182 CA CYS A 13 -3.782 -2.961 -0.594 1.00 0.00 C ATOM 183 C CYS A 13 -3.496 -4.450 -0.811 1.00 0.00 C ATOM 184 O CYS A 13 -4.219 -5.138 -1.507 1.00 0.00 O ATOM 185 CB CYS A 13 -5.282 -2.696 -0.476 1.00 0.00 C ATOM 186 SG CYS A 13 -5.567 -0.934 -0.143 1.00 0.00 S ATOM 0 H CYS A 13 -4.081 -1.679 -2.281 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.252 -2.680 0.316 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.786 -2.988 -1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.706 -3.301 0.325 1.00 0.00 H new ATOM 191 N GLY A 14 -2.438 -4.947 -0.222 1.00 0.00 N ATOM 192 CA GLY A 14 -2.081 -6.384 -0.384 1.00 0.00 C ATOM 193 C GLY A 14 -1.053 -6.782 0.682 1.00 0.00 C ATOM 194 O GLY A 14 -0.583 -5.949 1.440 1.00 0.00 O ATOM 0 H GLY A 14 -1.802 -4.411 0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.973 -7.003 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.673 -6.558 -1.380 1.00 0.00 H new ATOM 198 N ARG A 15 -0.707 -8.046 0.739 1.00 0.00 N ATOM 199 CA ARG A 15 0.285 -8.541 1.745 1.00 0.00 C ATOM 200 C ARG A 15 1.512 -7.611 1.826 1.00 0.00 C ATOM 201 O ARG A 15 1.991 -7.300 2.905 1.00 0.00 O ATOM 202 CB ARG A 15 0.672 -9.937 1.230 1.00 0.00 C ATOM 203 CG ARG A 15 1.729 -10.556 2.138 1.00 0.00 C ATOM 204 CD ARG A 15 1.052 -11.262 3.319 1.00 0.00 C ATOM 205 NE ARG A 15 0.523 -12.551 2.769 1.00 0.00 N ATOM 206 CZ ARG A 15 1.313 -13.591 2.592 1.00 0.00 C ATOM 207 NH1 ARG A 15 2.602 -13.484 2.783 1.00 0.00 N ATOM 208 NH2 ARG A 15 0.810 -14.737 2.209 1.00 0.00 N ATOM 0 H ARG A 15 -1.077 -8.767 0.120 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.123 -8.568 2.756 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.209 -10.578 1.195 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.054 -9.865 0.212 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.333 -11.268 1.575 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.405 -9.783 2.504 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.761 -11.442 4.127 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.248 -10.652 3.731 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.465 -12.625 2.527 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.003 -12.591 3.071 1.00 0.00 H new ATOM 0 HH12 ARG A 15 3.207 -14.293 2.644 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.193 -14.825 2.048 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.421 -15.542 2.072 1.00 0.00 H new ATOM 222 N TRP A 16 2.022 -7.162 0.707 1.00 0.00 N ATOM 223 CA TRP A 16 3.212 -6.257 0.748 1.00 0.00 C ATOM 224 C TRP A 16 2.851 -4.950 1.447 1.00 0.00 C ATOM 225 O TRP A 16 3.390 -4.632 2.486 1.00 0.00 O ATOM 226 CB TRP A 16 3.560 -5.987 -0.714 1.00 0.00 C ATOM 227 CG TRP A 16 4.850 -5.243 -0.796 1.00 0.00 C ATOM 228 CD1 TRP A 16 6.066 -5.817 -0.730 1.00 0.00 C ATOM 229 CD2 TRP A 16 5.081 -3.809 -0.956 1.00 0.00 C ATOM 230 NE1 TRP A 16 7.031 -4.843 -0.848 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.479 -3.583 -0.989 1.00 0.00 C ATOM 232 CE3 TRP A 16 4.228 -2.695 -1.078 1.00 0.00 C ATOM 233 CZ2 TRP A 16 7.008 -2.298 -1.141 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.757 -1.407 -1.230 1.00 0.00 C ATOM 235 CH2 TRP A 16 6.143 -1.207 -1.262 1.00 0.00 C ATOM 0 H TRP A 16 1.670 -7.380 -0.225 1.00 0.00 H new ATOM 0 HA TRP A 16 4.045 -6.701 1.293 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.637 -6.928 -1.259 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.765 -5.409 -1.186 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.254 -6.873 -0.605 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.034 -5.028 -0.833 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.157 -2.835 -1.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.077 -2.149 -1.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.091 -0.562 -1.323 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.543 -0.211 -1.380 1.00 0.00 H new ATOM 246 N CYS A 17 1.935 -4.199 0.901 1.00 0.00 N ATOM 247 CA CYS A 17 1.542 -2.916 1.554 1.00 0.00 C ATOM 248 C CYS A 17 1.143 -3.183 3.002 1.00 0.00 C ATOM 249 O CYS A 17 1.541 -2.470 3.895 1.00 0.00 O ATOM 250 CB CYS A 17 0.355 -2.393 0.758 1.00 0.00 C ATOM 251 SG CYS A 17 -0.279 -0.890 1.540 1.00 0.00 S ATOM 0 H CYS A 17 1.443 -4.416 0.034 1.00 0.00 H new ATOM 0 HA CYS A 17 2.357 -2.192 1.566 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.656 -2.183 -0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.428 -3.150 0.712 1.00 0.00 H new ATOM 256 N ARG A 18 0.367 -4.209 3.236 1.00 0.00 N ATOM 257 CA ARG A 18 -0.056 -4.530 4.638 1.00 0.00 C ATOM 258 C ARG A 18 1.147 -4.500 5.590 1.00 0.00 C ATOM 259 O ARG A 18 1.083 -3.919 6.659 1.00 0.00 O ATOM 260 CB ARG A 18 -0.642 -5.944 4.568 1.00 0.00 C ATOM 261 CG ARG A 18 -1.728 -6.108 5.634 1.00 0.00 C ATOM 262 CD ARG A 18 -2.302 -7.529 5.549 1.00 0.00 C ATOM 263 NE ARG A 18 -3.550 -7.394 4.736 1.00 0.00 N ATOM 264 CZ ARG A 18 -4.682 -7.005 5.289 1.00 0.00 C ATOM 265 NH1 ARG A 18 -4.723 -6.686 6.563 1.00 0.00 N ATOM 266 NH2 ARG A 18 -5.765 -6.917 4.558 1.00 0.00 N ATOM 0 H ARG A 18 0.007 -4.840 2.520 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.776 -3.805 5.017 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -1.061 -6.126 3.578 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.145 -6.682 4.721 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.312 -5.929 6.626 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.518 -5.373 5.482 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.596 -8.212 5.078 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.518 -7.928 6.540 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.525 -7.606 3.739 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.876 -6.739 7.129 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.601 -6.386 6.986 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.731 -7.149 3.565 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -6.643 -6.617 4.981 1.00 0.00 H new ATOM 280 N ASP A 19 2.236 -5.124 5.223 1.00 0.00 N ATOM 281 CA ASP A 19 3.428 -5.129 6.129 1.00 0.00 C ATOM 282 C ASP A 19 4.441 -4.034 5.768 1.00 0.00 C ATOM 283 O ASP A 19 5.259 -3.654 6.583 1.00 0.00 O ATOM 284 CB ASP A 19 4.078 -6.498 5.941 1.00 0.00 C ATOM 285 CG ASP A 19 4.662 -6.966 7.270 1.00 0.00 C ATOM 286 OD1 ASP A 19 3.924 -7.538 8.055 1.00 0.00 O ATOM 287 OD2 ASP A 19 5.838 -6.741 7.487 1.00 0.00 O ATOM 0 H ASP A 19 2.354 -5.627 4.343 1.00 0.00 H new ATOM 0 HA ASP A 19 3.119 -4.937 7.157 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.342 -7.217 5.581 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.862 -6.440 5.186 1.00 0.00 H new ATOM 292 N HIS A 20 4.438 -3.567 4.552 1.00 0.00 N ATOM 293 CA HIS A 20 5.451 -2.543 4.142 1.00 0.00 C ATOM 294 C HIS A 20 4.879 -1.123 4.129 1.00 0.00 C ATOM 295 O HIS A 20 5.618 -0.162 4.259 1.00 0.00 O ATOM 296 CB HIS A 20 5.864 -2.945 2.718 1.00 0.00 C ATOM 297 CG HIS A 20 6.519 -4.304 2.729 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.794 -5.481 2.835 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.829 -4.684 2.645 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.667 -6.504 2.809 1.00 0.00 C ATOM 301 NE2 HIS A 20 7.924 -6.072 2.695 1.00 0.00 N ATOM 0 H HIS A 20 3.782 -3.846 3.822 1.00 0.00 H new ATOM 0 HA HIS A 20 6.283 -2.524 4.846 1.00 0.00 H new ATOM 0 HB2 HIS A 20 4.989 -2.960 2.068 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.552 -2.205 2.309 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.780 -5.557 2.918 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.666 -4.008 2.553 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.386 -7.545 2.872 1.00 0.00 H new ATOM 309 N SER A 21 3.598 -0.963 3.940 1.00 0.00 N ATOM 310 CA SER A 21 3.032 0.414 3.877 1.00 0.00 C ATOM 311 C SER A 21 1.812 0.587 4.781 1.00 0.00 C ATOM 312 O SER A 21 0.771 -0.004 4.548 1.00 0.00 O ATOM 313 CB SER A 21 2.602 0.575 2.417 1.00 0.00 C ATOM 314 OG SER A 21 3.140 1.778 1.875 1.00 0.00 O ATOM 0 H SER A 21 2.923 -1.720 3.827 1.00 0.00 H new ATOM 0 HA SER A 21 3.762 1.151 4.211 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.944 -0.280 1.833 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.514 0.592 2.351 1.00 0.00 H new ATOM 0 HG SER A 21 2.426 2.287 1.437 1.00 0.00 H new ATOM 320 N ARG A 22 1.896 1.449 5.759 1.00 0.00 N ATOM 321 CA ARG A 22 0.706 1.715 6.618 1.00 0.00 C ATOM 322 C ARG A 22 -0.245 2.603 5.803 1.00 0.00 C ATOM 323 O ARG A 22 -0.531 3.737 6.152 1.00 0.00 O ATOM 324 CB ARG A 22 1.244 2.459 7.849 1.00 0.00 C ATOM 325 CG ARG A 22 2.357 1.633 8.521 1.00 0.00 C ATOM 326 CD ARG A 22 1.963 1.297 9.967 1.00 0.00 C ATOM 327 NE ARG A 22 0.687 0.517 9.856 1.00 0.00 N ATOM 328 CZ ARG A 22 0.122 -0.014 10.921 1.00 0.00 C ATOM 329 NH1 ARG A 22 0.709 0.070 12.093 1.00 0.00 N ATOM 330 NH2 ARG A 22 -1.027 -0.636 10.808 1.00 0.00 N ATOM 0 H ARG A 22 2.734 1.979 6.000 1.00 0.00 H new ATOM 0 HA ARG A 22 0.170 0.818 6.927 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.632 3.434 7.554 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.435 2.639 8.557 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.529 0.715 7.960 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.292 2.192 8.511 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.740 0.713 10.461 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.821 2.202 10.557 1.00 0.00 H new ATOM 0 HE ARG A 22 0.250 0.396 8.942 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.606 0.548 12.181 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.268 -0.343 12.915 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.481 -0.708 9.897 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.467 -1.048 11.631 1.00 0.00 H new ATOM 344 N CYS A 23 -0.680 2.098 4.678 1.00 0.00 N ATOM 345 CA CYS A 23 -1.563 2.872 3.753 1.00 0.00 C ATOM 346 C CYS A 23 -2.860 2.096 3.497 1.00 0.00 C ATOM 347 O CYS A 23 -3.919 2.670 3.330 1.00 0.00 O ATOM 348 CB CYS A 23 -0.731 2.950 2.465 1.00 0.00 C ATOM 349 SG CYS A 23 -1.038 4.486 1.573 1.00 0.00 S ATOM 0 H CYS A 23 -0.454 1.158 4.353 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.851 3.849 4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.329 2.876 2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.970 2.102 1.824 1.00 0.00 H new ATOM 354 N CYS A 24 -2.774 0.789 3.449 1.00 0.00 N ATOM 355 CA CYS A 24 -3.982 -0.050 3.189 1.00 0.00 C ATOM 356 C CYS A 24 -4.382 -0.803 4.460 1.00 0.00 C ATOM 357 O CYS A 24 -3.690 -0.750 5.462 1.00 0.00 O ATOM 358 CB CYS A 24 -3.536 -1.020 2.099 1.00 0.00 C ATOM 359 SG CYS A 24 -3.778 -0.238 0.487 1.00 0.00 S ATOM 0 H CYS A 24 -1.909 0.264 3.580 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.851 0.536 2.889 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.488 -1.285 2.236 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.109 -1.945 2.159 1.00 0.00 H new HETATM 364 N NH2 A 25 -5.475 -1.509 4.471 1.00 0.00 N TER 367 NH2 A 25