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+ 161:sc= 0.978 (180deg=0.134) USER MOD Single : A 7 LYS NZ :NH3+ 149:sc= 0.842 (180deg=-0.484) USER MOD Single : A 8 ASN : amide:sc= -0.069 K(o=-0.069,f=-1.1) USER MOD Single : A 10 LYS NZ :NH3+ -162:sc= -0.0325 (180deg=-0.521) USER MOD Single : A 20 HIS : no HE2:sc= 0.242 K(o=0.24,f=-7!) USER MOD Single : A 21 SER OG : rot 143:sc= -0.853! USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 10.385 1.560 1.120 1.00 0.00 N ATOM 2 CA VAL A 1 9.781 0.263 0.725 1.00 0.00 C ATOM 3 C VAL A 1 8.304 0.223 1.155 1.00 0.00 C ATOM 4 O VAL A 1 7.984 0.077 2.322 1.00 0.00 O ATOM 5 CB VAL A 1 10.622 -0.825 1.426 1.00 0.00 C ATOM 6 CG1 VAL A 1 10.706 -0.579 2.941 1.00 0.00 C ATOM 7 CG2 VAL A 1 9.997 -2.197 1.154 1.00 0.00 C ATOM 0 H1 VAL A 1 11.421 1.472 1.129 1.00 0.00 H new ATOM 0 H2 VAL A 1 10.106 2.295 0.439 1.00 0.00 H new ATOM 0 H3 VAL A 1 10.052 1.823 2.069 1.00 0.00 H new ATOM 0 HA VAL A 1 9.790 0.109 -0.354 1.00 0.00 H new ATOM 0 HB VAL A 1 11.636 -0.790 1.027 1.00 0.00 H new ATOM 0 HG11 VAL A 1 11.305 -1.363 3.404 1.00 0.00 H new ATOM 0 HG12 VAL A 1 11.170 0.390 3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.703 -0.589 3.367 1.00 0.00 H new ATOM 0 HG21 VAL A 1 10.587 -2.970 1.647 1.00 0.00 H new ATOM 0 HG22 VAL A 1 8.978 -2.216 1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 1 9.980 -2.383 0.080 1.00 0.00 H new ATOM 19 N GLY A 2 7.403 0.365 0.219 1.00 0.00 N ATOM 20 CA GLY A 2 5.944 0.348 0.557 1.00 0.00 C ATOM 21 C GLY A 2 5.210 1.397 -0.287 1.00 0.00 C ATOM 22 O GLY A 2 4.025 1.281 -0.535 1.00 0.00 O ATOM 0 H GLY A 2 7.613 0.493 -0.771 1.00 0.00 H new ATOM 0 HA2 GLY A 2 5.528 -0.642 0.368 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.803 0.556 1.618 1.00 0.00 H new ATOM 26 N GLU A 3 5.918 2.413 -0.717 1.00 0.00 N ATOM 27 CA GLU A 3 5.325 3.515 -1.548 1.00 0.00 C ATOM 28 C GLU A 3 4.253 3.026 -2.530 1.00 0.00 C ATOM 29 O GLU A 3 3.194 3.622 -2.653 1.00 0.00 O ATOM 30 CB GLU A 3 6.508 4.103 -2.322 1.00 0.00 C ATOM 31 CG GLU A 3 7.496 2.991 -2.707 1.00 0.00 C ATOM 32 CD GLU A 3 8.833 3.236 -2.020 1.00 0.00 C ATOM 33 OE1 GLU A 3 8.970 2.835 -0.875 1.00 0.00 O ATOM 34 OE2 GLU A 3 9.694 3.823 -2.644 1.00 0.00 O ATOM 0 H GLU A 3 6.912 2.530 -0.522 1.00 0.00 H new ATOM 0 HA GLU A 3 4.819 4.237 -0.908 1.00 0.00 H new ATOM 0 HB2 GLU A 3 6.150 4.608 -3.219 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.013 4.854 -1.714 1.00 0.00 H new ATOM 0 HG2 GLU A 3 7.098 2.019 -2.414 1.00 0.00 H new ATOM 0 HG3 GLU A 3 7.630 2.968 -3.788 1.00 0.00 H new ATOM 41 N ARG A 4 4.524 1.970 -3.242 1.00 0.00 N ATOM 42 CA ARG A 4 3.534 1.454 -4.240 1.00 0.00 C ATOM 43 C ARG A 4 2.132 1.289 -3.620 1.00 0.00 C ATOM 44 O ARG A 4 1.145 1.319 -4.326 1.00 0.00 O ATOM 45 CB ARG A 4 4.105 0.110 -4.737 1.00 0.00 C ATOM 46 CG ARG A 4 3.368 -1.071 -4.099 1.00 0.00 C ATOM 47 CD ARG A 4 2.200 -1.478 -4.997 1.00 0.00 C ATOM 48 NE ARG A 4 2.828 -2.227 -6.124 1.00 0.00 N ATOM 49 CZ ARG A 4 2.111 -3.013 -6.899 1.00 0.00 C ATOM 50 NH1 ARG A 4 0.814 -3.139 -6.721 1.00 0.00 N ATOM 51 NH2 ARG A 4 2.696 -3.677 -7.860 1.00 0.00 N ATOM 0 H ARG A 4 5.391 1.436 -3.179 1.00 0.00 H new ATOM 0 HA ARG A 4 3.399 2.154 -5.065 1.00 0.00 H new ATOM 0 HB2 ARG A 4 4.019 0.053 -5.822 1.00 0.00 H new ATOM 0 HB3 ARG A 4 5.167 0.052 -4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 4 4.049 -1.911 -3.965 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.003 -0.796 -3.109 1.00 0.00 H new ATOM 0 HD2 ARG A 4 1.485 -2.100 -4.458 1.00 0.00 H new ATOM 0 HD3 ARG A 4 1.655 -0.605 -5.357 1.00 0.00 H new ATOM 0 HE ARG A 4 3.828 -2.128 -6.297 1.00 0.00 H new ATOM 0 HH11 ARG A 4 0.349 -2.623 -5.974 1.00 0.00 H new ATOM 0 HH12 ARG A 4 0.273 -3.752 -7.330 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.701 -3.584 -8.005 1.00 0.00 H new ATOM 0 HH22 ARG A 4 2.147 -4.288 -8.465 1.00 0.00 H new ATOM 65 N CYS A 5 2.025 1.106 -2.323 1.00 0.00 N ATOM 66 CA CYS A 5 0.671 0.930 -1.714 1.00 0.00 C ATOM 67 C CYS A 5 -0.181 2.193 -1.905 1.00 0.00 C ATOM 68 O CYS A 5 -1.161 2.174 -2.626 1.00 0.00 O ATOM 69 CB CYS A 5 0.895 0.646 -0.231 1.00 0.00 C ATOM 70 SG CYS A 5 -0.722 0.407 0.558 1.00 0.00 S ATOM 0 H CYS A 5 2.807 1.072 -1.669 1.00 0.00 H new ATOM 0 HA CYS A 5 0.131 0.112 -2.191 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.514 -0.242 -0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 5 1.427 1.474 0.238 1.00 0.00 H new ATOM 75 N CYS A 6 0.168 3.295 -1.283 1.00 0.00 N ATOM 76 CA CYS A 6 -0.660 4.534 -1.469 1.00 0.00 C ATOM 77 C CYS A 6 -0.622 4.969 -2.936 1.00 0.00 C ATOM 78 O CYS A 6 -1.612 5.415 -3.486 1.00 0.00 O ATOM 79 CB CYS A 6 -0.048 5.634 -0.587 1.00 0.00 C ATOM 80 SG CYS A 6 0.410 4.976 1.032 1.00 0.00 S ATOM 0 H CYS A 6 0.974 3.392 -0.666 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.697 4.348 -1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.831 6.052 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.762 6.448 -0.465 1.00 0.00 H new ATOM 85 N LYS A 7 0.515 4.840 -3.577 1.00 0.00 N ATOM 86 CA LYS A 7 0.630 5.249 -5.012 1.00 0.00 C ATOM 87 C LYS A 7 -0.380 4.513 -5.892 1.00 0.00 C ATOM 88 O LYS A 7 -0.766 5.006 -6.938 1.00 0.00 O ATOM 89 CB LYS A 7 2.057 4.870 -5.432 1.00 0.00 C ATOM 90 CG LYS A 7 3.013 6.036 -5.148 1.00 0.00 C ATOM 91 CD LYS A 7 2.603 7.280 -5.951 1.00 0.00 C ATOM 92 CE LYS A 7 2.454 6.930 -7.440 1.00 0.00 C ATOM 93 NZ LYS A 7 0.989 6.989 -7.715 1.00 0.00 N ATOM 0 H LYS A 7 1.371 4.468 -3.166 1.00 0.00 H new ATOM 0 HA LYS A 7 0.426 6.313 -5.128 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.381 3.982 -4.889 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.079 4.621 -6.493 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.008 6.266 -4.083 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.032 5.749 -5.407 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.662 7.675 -5.568 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.351 8.063 -5.828 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.000 7.635 -8.066 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.854 5.939 -7.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.832 7.284 -8.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.569 6.049 -7.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.543 7.675 -7.073 1.00 0.00 H new ATOM 107 N ASN A 8 -0.787 3.342 -5.499 1.00 0.00 N ATOM 108 CA ASN A 8 -1.756 2.568 -6.332 1.00 0.00 C ATOM 109 C ASN A 8 -3.111 2.412 -5.626 1.00 0.00 C ATOM 110 O ASN A 8 -4.061 1.952 -6.224 1.00 0.00 O ATOM 111 CB ASN A 8 -1.089 1.208 -6.535 1.00 0.00 C ATOM 112 CG ASN A 8 -0.380 1.183 -7.880 1.00 0.00 C ATOM 113 OD1 ASN A 8 -1.005 1.279 -8.916 1.00 0.00 O ATOM 114 ND2 ASN A 8 0.910 1.050 -7.912 1.00 0.00 N ATOM 0 H ASN A 8 -0.493 2.883 -4.637 1.00 0.00 H new ATOM 0 HA ASN A 8 -1.972 3.072 -7.274 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -0.376 1.018 -5.733 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -1.836 0.415 -6.491 1.00 0.00 H new ATOM 0 HD21 ASN A 8 1.398 1.026 -8.807 1.00 0.00 H new ATOM 0 HD22 ASN A 8 1.436 0.969 -7.042 1.00 0.00 H new ATOM 121 N GLY A 9 -3.211 2.780 -4.370 1.00 0.00 N ATOM 122 CA GLY A 9 -4.514 2.645 -3.640 1.00 0.00 C ATOM 123 C GLY A 9 -5.066 1.228 -3.812 1.00 0.00 C ATOM 124 O GLY A 9 -4.540 0.274 -3.259 1.00 0.00 O ATOM 0 H GLY A 9 -2.446 3.168 -3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.371 2.863 -2.581 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.231 3.372 -4.021 1.00 0.00 H new ATOM 128 N LYS A 10 -6.109 1.077 -4.590 1.00 0.00 N ATOM 129 CA LYS A 10 -6.698 -0.283 -4.823 1.00 0.00 C ATOM 130 C LYS A 10 -5.630 -1.230 -5.379 1.00 0.00 C ATOM 131 O LYS A 10 -5.653 -2.423 -5.121 1.00 0.00 O ATOM 132 CB LYS A 10 -7.819 -0.078 -5.848 1.00 0.00 C ATOM 133 CG LYS A 10 -8.889 0.851 -5.258 1.00 0.00 C ATOM 134 CD LYS A 10 -10.099 0.024 -4.813 1.00 0.00 C ATOM 135 CE LYS A 10 -11.273 0.953 -4.472 1.00 0.00 C ATOM 136 NZ LYS A 10 -10.818 1.776 -3.309 1.00 0.00 N ATOM 0 H LYS A 10 -6.581 1.839 -5.077 1.00 0.00 H new ATOM 0 HA LYS A 10 -7.075 -0.727 -3.902 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -7.414 0.352 -6.764 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.262 -1.037 -6.115 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -8.480 1.401 -4.410 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.193 1.589 -6.000 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.389 -0.667 -5.605 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.838 -0.579 -3.944 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.530 1.586 -5.322 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.165 0.379 -4.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.644 2.199 -2.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.308 1.171 -2.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -10.186 2.531 -3.644 1.00 0.00 H new ATOM 150 N ARG A 11 -4.689 -0.708 -6.121 1.00 0.00 N ATOM 151 CA ARG A 11 -3.597 -1.567 -6.679 1.00 0.00 C ATOM 152 C ARG A 11 -2.437 -1.659 -5.682 1.00 0.00 C ATOM 153 O ARG A 11 -1.484 -2.386 -5.881 1.00 0.00 O ATOM 154 CB ARG A 11 -3.135 -0.859 -7.955 1.00 0.00 C ATOM 155 CG ARG A 11 -4.189 -1.005 -9.050 1.00 0.00 C ATOM 156 CD ARG A 11 -3.634 -0.443 -10.366 1.00 0.00 C ATOM 157 NE ARG A 11 -3.837 -1.522 -11.376 1.00 0.00 N ATOM 158 CZ ARG A 11 -3.140 -1.531 -12.490 1.00 0.00 C ATOM 159 NH1 ARG A 11 -2.243 -0.597 -12.724 1.00 0.00 N ATOM 160 NH2 ARG A 11 -3.345 -2.477 -13.365 1.00 0.00 N ATOM 0 H ARG A 11 -4.628 0.280 -6.367 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.940 -2.583 -6.876 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.957 0.197 -7.750 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -2.189 -1.282 -8.292 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.458 -2.054 -9.174 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.098 -0.474 -8.769 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -4.157 0.469 -10.655 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -2.578 -0.188 -10.270 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.521 -2.258 -11.201 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.085 0.141 -12.038 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.706 -0.611 -13.591 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.041 -3.200 -13.181 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -2.810 -2.494 -14.233 1.00 0.00 H new ATOM 174 N GLY A 12 -2.508 -0.918 -4.613 1.00 0.00 N ATOM 175 CA GLY A 12 -1.423 -0.943 -3.597 1.00 0.00 C ATOM 176 C GLY A 12 -1.836 -1.842 -2.433 1.00 0.00 C ATOM 177 O GLY A 12 -1.008 -2.478 -1.814 1.00 0.00 O ATOM 0 H GLY A 12 -3.281 -0.289 -4.398 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.500 -1.311 -4.044 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.223 0.067 -3.238 1.00 0.00 H new ATOM 181 N CYS A 13 -3.106 -1.903 -2.123 1.00 0.00 N ATOM 182 CA CYS A 13 -3.560 -2.770 -0.995 1.00 0.00 C ATOM 183 C CYS A 13 -3.105 -4.215 -1.219 1.00 0.00 C ATOM 184 O CYS A 13 -3.212 -4.751 -2.308 1.00 0.00 O ATOM 185 CB CYS A 13 -5.088 -2.689 -1.003 1.00 0.00 C ATOM 186 SG CYS A 13 -5.703 -2.694 0.700 1.00 0.00 S ATOM 0 H CYS A 13 -3.847 -1.391 -2.602 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.142 -2.444 -0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -5.412 -1.783 -1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.504 -3.532 -1.554 1.00 0.00 H new ATOM 191 N GLY A 14 -2.595 -4.845 -0.194 1.00 0.00 N ATOM 192 CA GLY A 14 -2.123 -6.254 -0.328 1.00 0.00 C ATOM 193 C GLY A 14 -1.175 -6.574 0.831 1.00 0.00 C ATOM 194 O GLY A 14 -0.813 -5.699 1.598 1.00 0.00 O ATOM 0 H GLY A 14 -2.485 -4.441 0.736 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.972 -6.938 -0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.612 -6.391 -1.281 1.00 0.00 H new ATOM 198 N ARG A 15 -0.780 -7.817 0.972 1.00 0.00 N ATOM 199 CA ARG A 15 0.143 -8.214 2.089 1.00 0.00 C ATOM 200 C ARG A 15 1.377 -7.302 2.123 1.00 0.00 C ATOM 201 O ARG A 15 1.697 -6.714 3.142 1.00 0.00 O ATOM 202 CB ARG A 15 0.540 -9.656 1.762 1.00 0.00 C ATOM 203 CG ARG A 15 1.340 -10.245 2.923 1.00 0.00 C ATOM 204 CD ARG A 15 0.739 -11.598 3.337 1.00 0.00 C ATOM 205 NE ARG A 15 0.387 -11.447 4.786 1.00 0.00 N ATOM 206 CZ ARG A 15 -0.814 -11.040 5.159 1.00 0.00 C ATOM 207 NH1 ARG A 15 -1.728 -10.724 4.265 1.00 0.00 N ATOM 208 NH2 ARG A 15 -1.092 -10.940 6.437 1.00 0.00 N ATOM 0 H ARG A 15 -1.059 -8.582 0.357 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.327 -8.127 3.068 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.351 -10.257 1.580 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.134 -9.682 0.848 1.00 0.00 H new ATOM 0 HG2 ARG A 15 2.382 -10.374 2.630 1.00 0.00 H new ATOM 0 HG3 ARG A 15 1.330 -9.558 3.769 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.142 -11.836 2.741 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.453 -12.408 3.188 1.00 0.00 H new ATOM 0 HE ARG A 15 1.086 -11.662 5.497 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -1.513 -10.792 3.270 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -2.651 -10.411 4.567 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.384 -11.175 7.133 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -2.016 -10.627 6.735 1.00 0.00 H new ATOM 222 N TRP A 16 2.067 -7.182 1.018 1.00 0.00 N ATOM 223 CA TRP A 16 3.277 -6.308 0.974 1.00 0.00 C ATOM 224 C TRP A 16 2.938 -4.926 1.521 1.00 0.00 C ATOM 225 O TRP A 16 3.488 -4.499 2.513 1.00 0.00 O ATOM 226 CB TRP A 16 3.619 -6.205 -0.509 1.00 0.00 C ATOM 227 CG TRP A 16 4.965 -5.588 -0.682 1.00 0.00 C ATOM 228 CD1 TRP A 16 6.129 -6.254 -0.561 1.00 0.00 C ATOM 229 CD2 TRP A 16 5.310 -4.211 -1.013 1.00 0.00 C ATOM 230 NE1 TRP A 16 7.170 -5.385 -0.791 1.00 0.00 N ATOM 231 CE2 TRP A 16 6.722 -4.109 -1.073 1.00 0.00 C ATOM 232 CE3 TRP A 16 4.549 -3.051 -1.263 1.00 0.00 C ATOM 233 CZ2 TRP A 16 7.355 -2.900 -1.373 1.00 0.00 C ATOM 234 CZ3 TRP A 16 5.189 -1.838 -1.564 1.00 0.00 C ATOM 235 CH2 TRP A 16 6.584 -1.763 -1.619 1.00 0.00 C ATOM 0 H TRP A 16 1.843 -7.653 0.142 1.00 0.00 H new ATOM 0 HA TRP A 16 4.100 -6.704 1.569 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.603 -7.196 -0.964 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.867 -5.606 -1.023 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.229 -7.302 -0.322 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.154 -5.651 -0.757 1.00 0.00 H new ATOM 0 HE3 TRP A 16 3.471 -3.095 -1.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 8.433 -2.846 -1.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.598 -0.954 -1.755 1.00 0.00 H new ATOM 0 HH2 TRP A 16 7.065 -0.825 -1.852 1.00 0.00 H new ATOM 246 N CYS A 17 2.030 -4.228 0.890 1.00 0.00 N ATOM 247 CA CYS A 17 1.654 -2.874 1.382 1.00 0.00 C ATOM 248 C CYS A 17 1.200 -2.961 2.837 1.00 0.00 C ATOM 249 O CYS A 17 1.625 -2.199 3.663 1.00 0.00 O ATOM 250 CB CYS A 17 0.494 -2.416 0.495 1.00 0.00 C ATOM 251 SG CYS A 17 -0.652 -1.397 1.468 1.00 0.00 S ATOM 0 H CYS A 17 1.534 -4.539 0.055 1.00 0.00 H new ATOM 0 HA CYS A 17 2.492 -2.178 1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.874 -1.845 -0.352 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.029 -3.281 0.088 1.00 0.00 H new ATOM 256 N ARG A 18 0.325 -3.874 3.143 1.00 0.00 N ATOM 257 CA ARG A 18 -0.176 -3.986 4.557 1.00 0.00 C ATOM 258 C ARG A 18 0.988 -3.935 5.566 1.00 0.00 C ATOM 259 O ARG A 18 0.882 -3.305 6.602 1.00 0.00 O ATOM 260 CB ARG A 18 -0.920 -5.321 4.640 1.00 0.00 C ATOM 261 CG ARG A 18 -2.398 -5.051 4.929 1.00 0.00 C ATOM 262 CD ARG A 18 -3.172 -6.371 4.937 1.00 0.00 C ATOM 263 NE ARG A 18 -3.550 -6.609 3.515 1.00 0.00 N ATOM 264 CZ ARG A 18 -4.616 -6.036 2.989 1.00 0.00 C ATOM 265 NH1 ARG A 18 -5.314 -5.153 3.672 1.00 0.00 N ATOM 266 NH2 ARG A 18 -4.956 -6.328 1.761 1.00 0.00 N ATOM 0 H ARG A 18 -0.069 -4.548 2.487 1.00 0.00 H new ATOM 0 HA ARG A 18 -0.832 -3.153 4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -0.814 -5.870 3.704 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.490 -5.943 5.425 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.505 -4.550 5.891 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.810 -4.382 4.174 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -2.559 -7.185 5.323 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.054 -6.307 5.574 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.976 -7.225 2.939 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.033 -4.904 4.620 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.136 -4.718 3.253 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.400 -6.991 1.222 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.778 -5.892 1.342 1.00 0.00 H new ATOM 280 N ASP A 19 2.086 -4.588 5.279 1.00 0.00 N ATOM 281 CA ASP A 19 3.243 -4.560 6.230 1.00 0.00 C ATOM 282 C ASP A 19 4.259 -3.488 5.827 1.00 0.00 C ATOM 283 O ASP A 19 4.809 -2.791 6.661 1.00 0.00 O ATOM 284 CB ASP A 19 3.888 -5.943 6.126 1.00 0.00 C ATOM 285 CG ASP A 19 4.413 -6.351 7.495 1.00 0.00 C ATOM 286 OD1 ASP A 19 3.615 -6.767 8.314 1.00 0.00 O ATOM 287 OD2 ASP A 19 5.605 -6.237 7.711 1.00 0.00 O ATOM 0 H ASP A 19 2.233 -5.137 4.432 1.00 0.00 H new ATOM 0 HA ASP A 19 2.915 -4.327 7.243 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.160 -6.672 5.770 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.702 -5.925 5.401 1.00 0.00 H new ATOM 292 N HIS A 20 4.524 -3.368 4.555 1.00 0.00 N ATOM 293 CA HIS A 20 5.524 -2.366 4.068 1.00 0.00 C ATOM 294 C HIS A 20 4.890 -0.978 3.907 1.00 0.00 C ATOM 295 O HIS A 20 5.573 -0.009 3.646 1.00 0.00 O ATOM 296 CB HIS A 20 5.980 -2.900 2.699 1.00 0.00 C ATOM 297 CG HIS A 20 6.607 -4.263 2.858 1.00 0.00 C ATOM 298 ND1 HIS A 20 5.852 -5.418 2.967 1.00 0.00 N ATOM 299 CD2 HIS A 20 7.914 -4.668 2.916 1.00 0.00 C ATOM 300 CE1 HIS A 20 6.702 -6.453 3.083 1.00 0.00 C ATOM 301 NE2 HIS A 20 7.972 -6.053 3.058 1.00 0.00 N ATOM 0 H HIS A 20 4.087 -3.926 3.822 1.00 0.00 H new ATOM 0 HA HIS A 20 6.348 -2.249 4.771 1.00 0.00 H new ATOM 0 HB2 HIS A 20 5.129 -2.959 2.021 1.00 0.00 H new ATOM 0 HB3 HIS A 20 6.697 -2.211 2.251 1.00 0.00 H new ATOM 0 HD1 HIS A 20 4.834 -5.474 2.960 1.00 0.00 H new ATOM 0 HD2 HIS A 20 8.771 -4.013 2.860 1.00 0.00 H new ATOM 0 HE1 HIS A 20 6.393 -7.483 3.184 1.00 0.00 H new ATOM 309 N SER A 21 3.599 -0.871 4.036 1.00 0.00 N ATOM 310 CA SER A 21 2.938 0.448 3.862 1.00 0.00 C ATOM 311 C SER A 21 1.697 0.557 4.750 1.00 0.00 C ATOM 312 O SER A 21 0.657 0.001 4.439 1.00 0.00 O ATOM 313 CB SER A 21 2.514 0.469 2.393 1.00 0.00 C ATOM 314 OG SER A 21 2.807 1.739 1.820 1.00 0.00 O ATOM 0 H SER A 21 2.971 -1.644 4.255 1.00 0.00 H new ATOM 0 HA SER A 21 3.598 1.272 4.132 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.035 -0.316 1.844 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.447 0.261 2.311 1.00 0.00 H new ATOM 0 HG SER A 21 3.107 1.619 0.895 1.00 0.00 H new ATOM 320 N ARG A 22 1.767 1.302 5.816 1.00 0.00 N ATOM 321 CA ARG A 22 0.556 1.476 6.673 1.00 0.00 C ATOM 322 C ARG A 22 -0.436 2.358 5.898 1.00 0.00 C ATOM 323 O ARG A 22 -0.744 3.472 6.278 1.00 0.00 O ATOM 324 CB ARG A 22 1.056 2.162 7.947 1.00 0.00 C ATOM 325 CG ARG A 22 1.698 1.114 8.868 1.00 0.00 C ATOM 326 CD ARG A 22 3.100 1.573 9.301 1.00 0.00 C ATOM 327 NE ARG A 22 3.985 1.357 8.111 1.00 0.00 N ATOM 328 CZ ARG A 22 4.439 0.152 7.806 1.00 0.00 C ATOM 329 NH1 ARG A 22 4.079 -0.895 8.508 1.00 0.00 N ATOM 330 NH2 ARG A 22 5.248 -0.002 6.791 1.00 0.00 N ATOM 0 H ARG A 22 2.602 1.796 6.132 1.00 0.00 H new ATOM 0 HA ARG A 22 0.050 0.544 6.926 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.781 2.936 7.696 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.228 2.654 8.458 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.071 0.959 9.746 1.00 0.00 H new ATOM 0 HG3 ARG A 22 1.765 0.157 8.351 1.00 0.00 H new ATOM 0 HD2 ARG A 22 3.094 2.622 9.599 1.00 0.00 H new ATOM 0 HD3 ARG A 22 3.452 1.000 10.159 1.00 0.00 H new ATOM 0 HE ARG A 22 4.242 2.152 7.526 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.443 -0.785 9.298 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.435 -1.819 8.264 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.529 0.806 6.235 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.599 -0.930 6.555 1.00 0.00 H new ATOM 344 N CYS A 23 -0.888 1.868 4.772 1.00 0.00 N ATOM 345 CA CYS A 23 -1.810 2.648 3.896 1.00 0.00 C ATOM 346 C CYS A 23 -3.037 1.801 3.507 1.00 0.00 C ATOM 347 O CYS A 23 -3.828 2.198 2.674 1.00 0.00 O ATOM 348 CB CYS A 23 -0.951 2.915 2.658 1.00 0.00 C ATOM 349 SG CYS A 23 -1.348 4.496 1.899 1.00 0.00 S ATOM 0 H CYS A 23 -0.651 0.941 4.417 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.195 3.550 4.372 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.103 2.900 2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -1.101 2.116 1.932 1.00 0.00 H new ATOM 354 N CYS A 24 -3.199 0.633 4.088 1.00 0.00 N ATOM 355 CA CYS A 24 -4.368 -0.233 3.735 1.00 0.00 C ATOM 356 C CYS A 24 -4.564 -1.335 4.788 1.00 0.00 C ATOM 357 O CYS A 24 -4.599 -2.509 4.469 1.00 0.00 O ATOM 358 CB CYS A 24 -4.012 -0.843 2.377 1.00 0.00 C ATOM 359 SG CYS A 24 -5.466 -0.783 1.300 1.00 0.00 S ATOM 0 H CYS A 24 -2.571 0.244 4.791 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.300 0.332 3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.186 -0.295 1.924 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.680 -1.874 2.503 1.00 0.00 H new HETATM 364 N NH2 A 25 -4.692 -1.004 6.041 1.00 0.00 N TER 367 NH2 A 25