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+ -135:sc= -1.18 (180deg=-1.78) USER MOD Single : A 7 LYS NZ :NH3+ -173:sc= 1.3 (180deg=1.11) USER MOD Single : A 8 ASN : amide:sc= -0.68 K(o=-0.68,f=-4.7!) USER MOD Single : A 10 LYS NZ :NH3+ 162:sc= -0.0346 (180deg=-0.585) USER MOD Single : A 20 HIS : no HE2:sc=-0.00123 K(o=-0.0012,f=-6.4!) USER MOD Single : A 21 SER OG : rot 146:sc= -4.58! USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 9.941 1.081 2.527 1.00 0.00 N ATOM 2 CA VAL A 1 9.197 0.989 1.233 1.00 0.00 C ATOM 3 C VAL A 1 7.688 1.065 1.496 1.00 0.00 C ATOM 4 O VAL A 1 7.259 1.378 2.590 1.00 0.00 O ATOM 5 CB VAL A 1 9.582 -0.373 0.602 1.00 0.00 C ATOM 6 CG1 VAL A 1 11.105 -0.474 0.452 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.076 -1.533 1.480 1.00 0.00 C ATOM 0 H1 VAL A 1 10.738 1.741 2.423 1.00 0.00 H new ATOM 0 H2 VAL A 1 9.302 1.426 3.271 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.301 0.141 2.788 1.00 0.00 H new ATOM 0 HA VAL A 1 9.451 1.809 0.561 1.00 0.00 H new ATOM 0 HB VAL A 1 9.117 -0.440 -0.381 1.00 0.00 H new ATOM 0 HG11 VAL A 1 11.364 -1.435 0.008 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.461 0.331 -0.191 1.00 0.00 H new ATOM 0 HG13 VAL A 1 11.574 -0.390 1.433 1.00 0.00 H new ATOM 0 HG21 VAL A 1 9.354 -2.483 1.024 1.00 0.00 H new ATOM 0 HG22 VAL A 1 9.524 -1.462 2.471 1.00 0.00 H new ATOM 0 HG23 VAL A 1 7.991 -1.477 1.568 1.00 0.00 H new ATOM 19 N GLY A 2 6.882 0.771 0.509 1.00 0.00 N ATOM 20 CA GLY A 2 5.401 0.809 0.705 1.00 0.00 C ATOM 21 C GLY A 2 4.773 1.946 -0.107 1.00 0.00 C ATOM 22 O GLY A 2 3.567 2.003 -0.258 1.00 0.00 O ATOM 0 H GLY A 2 7.186 0.505 -0.428 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.965 -0.143 0.403 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.173 0.943 1.763 1.00 0.00 H new ATOM 26 N GLU A 3 5.562 2.852 -0.634 1.00 0.00 N ATOM 27 CA GLU A 3 4.979 3.980 -1.437 1.00 0.00 C ATOM 28 C GLU A 3 4.014 3.444 -2.501 1.00 0.00 C ATOM 29 O GLU A 3 2.944 3.991 -2.713 1.00 0.00 O ATOM 30 CB GLU A 3 6.167 4.685 -2.098 1.00 0.00 C ATOM 31 CG GLU A 3 7.090 3.668 -2.772 1.00 0.00 C ATOM 32 CD GLU A 3 8.232 4.414 -3.444 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.052 4.850 -4.563 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.265 4.555 -2.818 1.00 0.00 O ATOM 0 H GLU A 3 6.578 2.862 -0.545 1.00 0.00 H new ATOM 0 HA GLU A 3 4.409 4.663 -0.807 1.00 0.00 H new ATOM 0 HB2 GLU A 3 5.807 5.402 -2.836 1.00 0.00 H new ATOM 0 HB3 GLU A 3 6.724 5.250 -1.350 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.480 2.965 -2.035 1.00 0.00 H new ATOM 0 HG3 GLU A 3 6.536 3.084 -3.507 1.00 0.00 H new ATOM 41 N ARG A 4 4.379 2.369 -3.152 1.00 0.00 N ATOM 42 CA ARG A 4 3.489 1.768 -4.195 1.00 0.00 C ATOM 43 C ARG A 4 2.083 1.557 -3.621 1.00 0.00 C ATOM 44 O ARG A 4 1.100 1.545 -4.336 1.00 0.00 O ATOM 45 CB ARG A 4 4.170 0.438 -4.583 1.00 0.00 C ATOM 46 CG ARG A 4 3.373 -0.772 -4.083 1.00 0.00 C ATOM 47 CD ARG A 4 2.394 -1.222 -5.171 1.00 0.00 C ATOM 48 NE ARG A 4 3.081 -2.338 -5.891 1.00 0.00 N ATOM 49 CZ ARG A 4 2.386 -3.302 -6.473 1.00 0.00 C ATOM 50 NH1 ARG A 4 1.071 -3.285 -6.465 1.00 0.00 N ATOM 51 NH2 ARG A 4 3.013 -4.274 -7.084 1.00 0.00 N ATOM 0 H ARG A 4 5.261 1.878 -3.006 1.00 0.00 H new ATOM 0 HA ARG A 4 3.362 2.406 -5.070 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.273 0.384 -5.667 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.177 0.409 -4.166 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.050 -1.587 -3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 4 2.830 -0.513 -3.174 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.452 -1.556 -4.737 1.00 0.00 H new ATOM 0 HD3 ARG A 4 2.159 -0.403 -5.850 1.00 0.00 H new ATOM 0 HE ARG A 4 4.100 -2.356 -5.934 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.574 -2.522 -6.006 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.549 -4.035 -6.918 1.00 0.00 H new ATOM 0 HH21 ARG A 4 4.033 -4.286 -7.110 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.482 -5.020 -7.534 1.00 0.00 H new ATOM 65 N CYS A 5 1.989 1.409 -2.328 1.00 0.00 N ATOM 66 CA CYS A 5 0.667 1.212 -1.680 1.00 0.00 C ATOM 67 C CYS A 5 -0.198 2.464 -1.851 1.00 0.00 C ATOM 68 O CYS A 5 -1.277 2.405 -2.409 1.00 0.00 O ATOM 69 CB CYS A 5 0.996 0.980 -0.207 1.00 0.00 C ATOM 70 SG CYS A 5 -0.309 0.001 0.541 1.00 0.00 S ATOM 0 H CYS A 5 2.783 1.417 -1.688 1.00 0.00 H new ATOM 0 HA CYS A 5 0.106 0.384 -2.112 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.953 0.466 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.094 1.934 0.311 1.00 0.00 H new ATOM 75 N CYS A 6 0.269 3.596 -1.383 1.00 0.00 N ATOM 76 CA CYS A 6 -0.533 4.855 -1.530 1.00 0.00 C ATOM 77 C CYS A 6 -0.515 5.321 -2.992 1.00 0.00 C ATOM 78 O CYS A 6 -1.390 6.048 -3.424 1.00 0.00 O ATOM 79 CB CYS A 6 0.138 5.887 -0.615 1.00 0.00 C ATOM 80 SG CYS A 6 -1.103 6.605 0.501 1.00 0.00 S ATOM 0 H CYS A 6 1.165 3.705 -0.908 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.578 4.709 -1.256 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.932 5.414 -0.037 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.602 6.671 -1.213 1.00 0.00 H new ATOM 85 N LYS A 7 0.461 4.900 -3.765 1.00 0.00 N ATOM 86 CA LYS A 7 0.510 5.310 -5.201 1.00 0.00 C ATOM 87 C LYS A 7 -0.542 4.550 -6.009 1.00 0.00 C ATOM 88 O LYS A 7 -1.102 5.070 -6.954 1.00 0.00 O ATOM 89 CB LYS A 7 1.906 4.934 -5.694 1.00 0.00 C ATOM 90 CG LYS A 7 2.843 6.131 -5.537 1.00 0.00 C ATOM 91 CD LYS A 7 4.205 5.647 -5.048 1.00 0.00 C ATOM 92 CE LYS A 7 5.050 5.191 -6.243 1.00 0.00 C ATOM 93 NZ LYS A 7 6.290 6.025 -6.208 1.00 0.00 N ATOM 0 H LYS A 7 1.222 4.292 -3.462 1.00 0.00 H new ATOM 0 HA LYS A 7 0.308 6.375 -5.316 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.287 4.084 -5.127 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.863 4.627 -6.739 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.950 6.651 -6.489 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.423 6.845 -4.829 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.716 6.448 -4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 7 4.078 4.824 -4.345 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.290 4.130 -6.170 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.511 5.332 -7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.853 5.846 -7.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.031 7.031 -6.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.850 5.779 -5.367 1.00 0.00 H new ATOM 107 N ASN A 8 -0.785 3.318 -5.656 1.00 0.00 N ATOM 108 CA ASN A 8 -1.776 2.489 -6.412 1.00 0.00 C ATOM 109 C ASN A 8 -3.089 2.342 -5.646 1.00 0.00 C ATOM 110 O ASN A 8 -4.108 2.001 -6.218 1.00 0.00 O ATOM 111 CB ASN A 8 -1.106 1.125 -6.556 1.00 0.00 C ATOM 112 CG ASN A 8 -0.454 1.014 -7.923 1.00 0.00 C ATOM 113 OD1 ASN A 8 -1.122 0.869 -8.923 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.829 1.073 -8.011 1.00 0.00 N ATOM 0 H ASN A 8 -0.338 2.844 -4.871 1.00 0.00 H new ATOM 0 HA ASN A 8 -2.029 2.946 -7.369 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.358 0.993 -5.774 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.843 0.332 -6.429 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.282 0.998 -8.922 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.393 1.195 -7.170 1.00 0.00 H new ATOM 121 N GLY A 9 -3.083 2.575 -4.364 1.00 0.00 N ATOM 122 CA GLY A 9 -4.337 2.436 -3.568 1.00 0.00 C ATOM 123 C GLY A 9 -4.864 1.005 -3.680 1.00 0.00 C ATOM 124 O GLY A 9 -4.244 0.065 -3.206 1.00 0.00 O ATOM 0 H GLY A 9 -2.261 2.857 -3.830 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.145 2.682 -2.524 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.088 3.139 -3.929 1.00 0.00 H new ATOM 128 N LYS A 10 -5.996 0.829 -4.315 1.00 0.00 N ATOM 129 CA LYS A 10 -6.566 -0.544 -4.474 1.00 0.00 C ATOM 130 C LYS A 10 -5.569 -1.435 -5.228 1.00 0.00 C ATOM 131 O LYS A 10 -5.546 -2.642 -5.055 1.00 0.00 O ATOM 132 CB LYS A 10 -7.854 -0.366 -5.289 1.00 0.00 C ATOM 133 CG LYS A 10 -8.813 0.607 -4.581 1.00 0.00 C ATOM 134 CD LYS A 10 -9.917 -0.175 -3.864 1.00 0.00 C ATOM 135 CE LYS A 10 -10.706 0.769 -2.944 1.00 0.00 C ATOM 136 NZ LYS A 10 -11.372 1.742 -3.856 1.00 0.00 N ATOM 0 H LYS A 10 -6.550 1.578 -4.730 1.00 0.00 H new ATOM 0 HA LYS A 10 -6.767 -1.020 -3.514 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.613 0.011 -6.283 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.341 -1.331 -5.424 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.263 1.216 -3.864 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.253 1.290 -5.308 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.586 -0.630 -4.594 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.481 -0.987 -3.281 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.438 0.220 -2.352 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.045 1.277 -2.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.150 2.213 -3.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.681 2.454 -4.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.750 1.239 -4.684 1.00 0.00 H new ATOM 150 N ARG A 11 -4.740 -0.852 -6.058 1.00 0.00 N ATOM 151 CA ARG A 11 -3.739 -1.664 -6.813 1.00 0.00 C ATOM 152 C ARG A 11 -2.535 -1.994 -5.932 1.00 0.00 C ATOM 153 O ARG A 11 -1.694 -2.795 -6.293 1.00 0.00 O ATOM 154 CB ARG A 11 -3.309 -0.788 -7.990 1.00 0.00 C ATOM 155 CG ARG A 11 -4.448 -0.714 -9.008 1.00 0.00 C ATOM 156 CD ARG A 11 -4.020 -1.417 -10.292 1.00 0.00 C ATOM 157 NE ARG A 11 -3.056 -0.463 -10.929 1.00 0.00 N ATOM 158 CZ ARG A 11 -1.928 -0.877 -11.466 1.00 0.00 C ATOM 159 NH1 ARG A 11 -1.631 -2.151 -11.508 1.00 0.00 N ATOM 160 NH2 ARG A 11 -1.097 -0.001 -11.973 1.00 0.00 N ATOM 0 H ARG A 11 -4.714 0.150 -6.245 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.160 -2.614 -7.142 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -3.054 0.212 -7.640 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.415 -1.200 -8.457 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.344 -1.184 -8.603 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -4.699 0.326 -9.215 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -3.550 -2.378 -10.082 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -4.873 -1.614 -10.941 1.00 0.00 H new ATOM 0 HE ARG A 11 -3.280 0.532 -10.947 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.278 -2.838 -11.121 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -0.753 -2.456 -11.928 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.326 0.993 -11.950 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -0.220 -0.312 -12.391 1.00 0.00 H new ATOM 174 N GLY A 12 -2.442 -1.378 -4.788 1.00 0.00 N ATOM 175 CA GLY A 12 -1.293 -1.642 -3.876 1.00 0.00 C ATOM 176 C GLY A 12 -1.761 -2.438 -2.663 1.00 0.00 C ATOM 177 O GLY A 12 -1.126 -3.396 -2.273 1.00 0.00 O ATOM 0 H GLY A 12 -3.118 -0.697 -4.442 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.517 -2.194 -4.406 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.850 -0.700 -3.554 1.00 0.00 H new ATOM 181 N CYS A 13 -2.862 -2.043 -2.064 1.00 0.00 N ATOM 182 CA CYS A 13 -3.390 -2.765 -0.857 1.00 0.00 C ATOM 183 C CYS A 13 -3.224 -4.286 -1.012 1.00 0.00 C ATOM 184 O CYS A 13 -3.569 -4.855 -2.032 1.00 0.00 O ATOM 185 CB CYS A 13 -4.871 -2.388 -0.787 1.00 0.00 C ATOM 186 SG CYS A 13 -5.095 -0.864 0.180 1.00 0.00 S ATOM 0 H CYS A 13 -3.423 -1.245 -2.362 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.853 -2.488 0.050 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.265 -2.248 -1.794 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.438 -3.201 -0.333 1.00 0.00 H new ATOM 191 N GLY A 14 -2.685 -4.941 -0.016 1.00 0.00 N ATOM 192 CA GLY A 14 -2.478 -6.416 -0.095 1.00 0.00 C ATOM 193 C GLY A 14 -1.440 -6.837 0.953 1.00 0.00 C ATOM 194 O GLY A 14 -1.057 -6.051 1.804 1.00 0.00 O ATOM 0 H GLY A 14 -2.377 -4.512 0.856 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -3.419 -6.937 0.079 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.139 -6.695 -1.093 1.00 0.00 H new ATOM 198 N ARG A 15 -0.988 -8.070 0.903 1.00 0.00 N ATOM 199 CA ARG A 15 0.016 -8.559 1.898 1.00 0.00 C ATOM 200 C ARG A 15 1.228 -7.628 1.927 1.00 0.00 C ATOM 201 O ARG A 15 1.640 -7.172 2.977 1.00 0.00 O ATOM 202 CB ARG A 15 0.407 -9.957 1.408 1.00 0.00 C ATOM 203 CG ARG A 15 1.429 -10.581 2.363 1.00 0.00 C ATOM 204 CD ARG A 15 0.734 -11.022 3.664 1.00 0.00 C ATOM 205 NE ARG A 15 -0.387 -11.913 3.236 1.00 0.00 N ATOM 206 CZ ARG A 15 -0.198 -13.203 3.049 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.003 -13.727 3.187 1.00 0.00 N ATOM 208 NH2 ARG A 15 -1.217 -13.957 2.716 1.00 0.00 N ATOM 0 H ARG A 15 -1.275 -8.761 0.210 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.380 -8.584 2.913 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.478 -10.590 1.346 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.826 -9.895 0.404 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.907 -11.438 1.888 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.216 -9.861 2.588 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.427 -11.550 4.319 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.361 -10.162 4.221 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.314 -11.515 3.086 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.793 -13.133 3.440 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.143 -14.727 3.041 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.143 -13.543 2.605 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.084 -14.957 2.568 1.00 0.00 H new ATOM 222 N TRP A 16 1.788 -7.334 0.782 1.00 0.00 N ATOM 223 CA TRP A 16 2.961 -6.412 0.735 1.00 0.00 C ATOM 224 C TRP A 16 2.606 -5.133 1.474 1.00 0.00 C ATOM 225 O TRP A 16 3.253 -4.750 2.426 1.00 0.00 O ATOM 226 CB TRP A 16 3.170 -6.111 -0.744 1.00 0.00 C ATOM 227 CG TRP A 16 4.429 -5.340 -0.934 1.00 0.00 C ATOM 228 CD1 TRP A 16 5.658 -5.889 -1.032 1.00 0.00 C ATOM 229 CD2 TRP A 16 4.615 -3.899 -1.060 1.00 0.00 C ATOM 230 NE1 TRP A 16 6.579 -4.890 -1.219 1.00 0.00 N ATOM 231 CE2 TRP A 16 5.994 -3.646 -1.245 1.00 0.00 C ATOM 232 CE3 TRP A 16 3.740 -2.798 -1.037 1.00 0.00 C ATOM 233 CZ2 TRP A 16 6.486 -2.356 -1.405 1.00 0.00 C ATOM 234 CZ3 TRP A 16 4.231 -1.501 -1.195 1.00 0.00 C ATOM 235 CH2 TRP A 16 5.603 -1.282 -1.382 1.00 0.00 C ATOM 0 H TRP A 16 1.483 -7.693 -0.123 1.00 0.00 H new ATOM 0 HA TRP A 16 3.853 -6.839 1.193 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.215 -7.041 -1.310 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.324 -5.543 -1.131 1.00 0.00 H new ATOM 0 HD1 TRP A 16 5.880 -6.944 -0.973 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.580 -5.051 -1.326 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.681 -2.957 -0.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.544 -2.189 -1.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.551 -0.662 -1.173 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.975 -0.276 -1.509 1.00 0.00 H new ATOM 246 N CYS A 17 1.561 -4.486 1.045 1.00 0.00 N ATOM 247 CA CYS A 17 1.119 -3.234 1.712 1.00 0.00 C ATOM 248 C CYS A 17 0.954 -3.476 3.209 1.00 0.00 C ATOM 249 O CYS A 17 1.352 -2.670 4.019 1.00 0.00 O ATOM 250 CB CYS A 17 -0.232 -2.925 1.092 1.00 0.00 C ATOM 251 SG CYS A 17 -0.019 -1.804 -0.292 1.00 0.00 S ATOM 0 H CYS A 17 0.988 -4.775 0.252 1.00 0.00 H new ATOM 0 HA CYS A 17 1.833 -2.421 1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.708 -3.846 0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.891 -2.478 1.836 1.00 0.00 H new ATOM 256 N ARG A 18 0.362 -4.582 3.567 1.00 0.00 N ATOM 257 CA ARG A 18 0.147 -4.902 5.011 1.00 0.00 C ATOM 258 C ARG A 18 1.465 -4.823 5.790 1.00 0.00 C ATOM 259 O ARG A 18 1.519 -4.277 6.876 1.00 0.00 O ATOM 260 CB ARG A 18 -0.383 -6.340 5.018 1.00 0.00 C ATOM 261 CG ARG A 18 -1.335 -6.544 6.199 1.00 0.00 C ATOM 262 CD ARG A 18 -2.701 -7.005 5.678 1.00 0.00 C ATOM 263 NE ARG A 18 -3.328 -5.770 5.113 1.00 0.00 N ATOM 264 CZ ARG A 18 -4.346 -5.178 5.713 1.00 0.00 C ATOM 265 NH1 ARG A 18 -4.867 -5.677 6.810 1.00 0.00 N ATOM 266 NH2 ARG A 18 -4.850 -4.083 5.201 1.00 0.00 N ATOM 0 H ARG A 18 0.014 -5.286 2.916 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.539 -4.200 5.484 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.902 -6.549 4.082 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.448 -7.042 5.085 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -0.926 -7.285 6.886 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.442 -5.615 6.759 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.594 -7.778 4.917 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -3.308 -7.427 6.479 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.962 -5.376 4.246 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.486 -6.534 7.211 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.653 -5.208 7.261 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.457 -3.693 4.345 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.636 -3.621 5.659 1.00 0.00 H new ATOM 280 N ASP A 19 2.513 -5.400 5.265 1.00 0.00 N ATOM 281 CA ASP A 19 3.820 -5.392 5.996 1.00 0.00 C ATOM 282 C ASP A 19 4.746 -4.255 5.544 1.00 0.00 C ATOM 283 O ASP A 19 5.618 -3.832 6.282 1.00 0.00 O ATOM 284 CB ASP A 19 4.451 -6.743 5.646 1.00 0.00 C ATOM 285 CG ASP A 19 5.244 -7.269 6.833 1.00 0.00 C ATOM 286 OD1 ASP A 19 6.389 -6.886 6.975 1.00 0.00 O ATOM 287 OD2 ASP A 19 4.697 -8.060 7.576 1.00 0.00 O ATOM 0 H ASP A 19 2.524 -5.877 4.363 1.00 0.00 H new ATOM 0 HA ASP A 19 3.669 -5.237 7.064 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.674 -7.457 5.372 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.105 -6.635 4.780 1.00 0.00 H new ATOM 292 N HIS A 20 4.608 -3.790 4.332 1.00 0.00 N ATOM 293 CA HIS A 20 5.536 -2.726 3.833 1.00 0.00 C ATOM 294 C HIS A 20 4.903 -1.329 3.840 1.00 0.00 C ATOM 295 O HIS A 20 5.608 -0.344 3.741 1.00 0.00 O ATOM 296 CB HIS A 20 5.852 -3.132 2.388 1.00 0.00 C ATOM 297 CG HIS A 20 6.500 -4.493 2.360 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.777 -5.666 2.531 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.798 -4.880 2.167 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.642 -6.693 2.440 1.00 0.00 C ATOM 301 NE2 HIS A 20 7.885 -6.271 2.219 1.00 0.00 N ATOM 0 H HIS A 20 3.898 -4.096 3.667 1.00 0.00 H new ATOM 0 HA HIS A 20 6.414 -2.658 4.475 1.00 0.00 H new ATOM 0 HB2 HIS A 20 4.936 -3.145 1.798 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.515 -2.396 1.932 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.773 -5.737 2.696 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.629 -4.210 2.000 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.362 -7.732 2.535 1.00 0.00 H new ATOM 309 N SER A 21 3.602 -1.210 3.906 1.00 0.00 N ATOM 310 CA SER A 21 3.003 0.158 3.860 1.00 0.00 C ATOM 311 C SER A 21 1.995 0.397 4.982 1.00 0.00 C ATOM 312 O SER A 21 1.408 -0.519 5.525 1.00 0.00 O ATOM 313 CB SER A 21 2.283 0.243 2.514 1.00 0.00 C ATOM 314 OG SER A 21 2.855 -0.659 1.569 1.00 0.00 O ATOM 0 H SER A 21 2.940 -1.982 3.988 1.00 0.00 H new ATOM 0 HA SER A 21 3.783 0.910 3.983 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.226 0.012 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.341 1.262 2.131 1.00 0.00 H new ATOM 0 HG SER A 21 2.154 -0.997 0.974 1.00 0.00 H new ATOM 320 N ARG A 22 1.768 1.646 5.297 1.00 0.00 N ATOM 321 CA ARG A 22 0.772 2.001 6.347 1.00 0.00 C ATOM 322 C ARG A 22 -0.427 2.728 5.701 1.00 0.00 C ATOM 323 O ARG A 22 -1.404 3.029 6.356 1.00 0.00 O ATOM 324 CB ARG A 22 1.519 2.929 7.307 1.00 0.00 C ATOM 325 CG ARG A 22 2.645 2.154 7.997 1.00 0.00 C ATOM 326 CD ARG A 22 2.167 1.669 9.369 1.00 0.00 C ATOM 327 NE ARG A 22 1.925 2.916 10.166 1.00 0.00 N ATOM 328 CZ ARG A 22 2.908 3.497 10.831 1.00 0.00 C ATOM 329 NH1 ARG A 22 4.115 2.980 10.842 1.00 0.00 N ATOM 330 NH2 ARG A 22 2.676 4.601 11.486 1.00 0.00 N ATOM 0 H ARG A 22 2.237 2.443 4.865 1.00 0.00 H new ATOM 0 HA ARG A 22 0.376 1.127 6.863 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.930 3.779 6.762 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.831 3.330 8.051 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.945 1.304 7.384 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.522 2.791 8.110 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.257 1.075 9.281 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.916 1.036 9.846 1.00 0.00 H new ATOM 0 HE ARG A 22 0.989 3.321 10.195 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.305 2.117 10.332 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.863 3.441 11.360 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.741 5.009 11.482 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.429 5.056 12.002 1.00 0.00 H new ATOM 344 N CYS A 23 -0.351 3.013 4.414 1.00 0.00 N ATOM 345 CA CYS A 23 -1.468 3.724 3.708 1.00 0.00 C ATOM 346 C CYS A 23 -2.620 2.754 3.392 1.00 0.00 C ATOM 347 O CYS A 23 -3.730 3.170 3.125 1.00 0.00 O ATOM 348 CB CYS A 23 -0.819 4.257 2.417 1.00 0.00 C ATOM 349 SG CYS A 23 -2.061 5.027 1.340 1.00 0.00 S ATOM 0 H CYS A 23 0.446 2.780 3.822 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.906 4.520 4.310 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.047 4.985 2.667 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.328 3.440 1.888 1.00 0.00 H new ATOM 354 N CYS A 24 -2.379 1.467 3.429 1.00 0.00 N ATOM 355 CA CYS A 24 -3.476 0.494 3.141 1.00 0.00 C ATOM 356 C CYS A 24 -3.941 -0.158 4.449 1.00 0.00 C ATOM 357 O CYS A 24 -4.034 -1.367 4.547 1.00 0.00 O ATOM 358 CB CYS A 24 -2.854 -0.547 2.203 1.00 0.00 C ATOM 359 SG CYS A 24 -3.237 -0.126 0.482 1.00 0.00 S ATOM 0 H CYS A 24 -1.474 1.050 3.645 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.348 0.966 2.689 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.774 -0.581 2.347 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.239 -1.539 2.439 1.00 0.00 H new HETATM 364 N NH2 A 25 -4.227 0.598 5.475 1.00 0.00 N TER 367 NH2 A 25