USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 Set 1.1: A 13 CYS SG : rot -145:sc= 0.0519 USER MOD Set 1.2: A 16 CYS SG : rot -100:sc= -0.64 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -2.48 K(o=-5.6,f=-9.4!) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -2.53 X(o=-5.6,f=-5.9!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 162:sc= -0.0578 (180deg=-0.341) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.152 USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= -0.0413 (180deg=-0.347) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0.104 K(o=0.1,f=-3.5!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -11.102 -0.013 -5.629 1.00 0.00 N ATOM 82 CA LYS A 9 -10.437 1.190 -5.142 1.00 0.00 C ATOM 83 C LYS A 9 -9.836 1.985 -6.298 1.00 0.00 C ATOM 84 O LYS A 9 -8.922 1.530 -6.986 1.00 0.00 O ATOM 85 CB LYS A 9 -9.341 0.821 -4.139 1.00 0.00 C ATOM 86 CG LYS A 9 -9.853 0.634 -2.721 1.00 0.00 C ATOM 87 CD LYS A 9 -8.999 -0.356 -1.947 1.00 0.00 C ATOM 88 CE LYS A 9 -9.643 -0.730 -0.621 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.639 -1.208 0.369 1.00 0.00 N ATOM 0 HA LYS A 9 -11.182 1.811 -4.645 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -8.856 -0.099 -4.466 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -8.580 1.601 -4.142 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.857 1.594 -2.205 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.884 0.283 -2.749 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.848 -1.254 -2.546 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.014 0.075 -1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.169 0.135 -0.216 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.389 -1.508 -0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.118 -1.453 1.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.155 -2.049 -0.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -7.942 -0.457 0.546 1.00 0.00 H new ATOM 103 N PRO A 10 -10.359 3.200 -6.515 1.00 0.00 N ATOM 104 CA PRO A 10 -9.888 4.084 -7.586 1.00 0.00 C ATOM 105 C PRO A 10 -8.489 4.627 -7.316 1.00 0.00 C ATOM 106 O PRO A 10 -7.974 5.448 -8.075 1.00 0.00 O ATOM 107 CB PRO A 10 -10.913 5.222 -7.583 1.00 0.00 C ATOM 108 CG PRO A 10 -11.459 5.236 -6.197 1.00 0.00 C ATOM 109 CD PRO A 10 -11.451 3.806 -5.734 1.00 0.00 C ATOM 0 HA PRO A 10 -9.811 3.563 -8.540 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.447 6.175 -7.835 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.700 5.048 -8.317 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.850 5.861 -5.544 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -12.469 5.646 -6.180 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.267 3.732 -4.662 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.405 3.315 -5.929 1.00 0.00 H new ATOM 117 N TYR A 11 -7.880 4.164 -6.230 1.00 0.00 N ATOM 118 CA TYR A 11 -6.540 4.605 -5.859 1.00 0.00 C ATOM 119 C TYR A 11 -5.656 3.416 -5.498 1.00 0.00 C ATOM 120 O TYR A 11 -5.850 2.774 -4.466 1.00 0.00 O ATOM 121 CB TYR A 11 -6.609 5.579 -4.682 1.00 0.00 C ATOM 122 CG TYR A 11 -7.493 6.779 -4.940 1.00 0.00 C ATOM 123 CD1 TYR A 11 -8.858 6.729 -4.686 1.00 0.00 C ATOM 124 CD2 TYR A 11 -6.962 7.963 -5.436 1.00 0.00 C ATOM 125 CE1 TYR A 11 -9.669 7.822 -4.921 1.00 0.00 C ATOM 126 CE2 TYR A 11 -7.765 9.062 -5.673 1.00 0.00 C ATOM 127 CZ TYR A 11 -9.118 8.986 -5.414 1.00 0.00 C ATOM 128 OH TYR A 11 -9.922 10.078 -5.648 1.00 0.00 O ATOM 0 H TYR A 11 -8.292 3.484 -5.591 1.00 0.00 H new ATOM 0 HA TYR A 11 -6.101 5.113 -6.718 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.977 5.049 -3.804 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -5.602 5.924 -4.447 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -9.293 5.820 -4.298 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -5.903 8.025 -5.640 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -10.729 7.765 -4.720 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.336 9.975 -6.059 1.00 0.00 H new ATOM 0 HH TYR A 11 -9.378 10.817 -5.993 1.00 0.00 H new ATOM 138 N SER A 12 -4.683 3.128 -6.356 1.00 0.00 N ATOM 139 CA SER A 12 -3.769 2.015 -6.131 1.00 0.00 C ATOM 140 C SER A 12 -2.325 2.436 -6.387 1.00 0.00 C ATOM 141 O SER A 12 -2.051 3.253 -7.267 1.00 0.00 O ATOM 142 CB SER A 12 -4.135 0.836 -7.034 1.00 0.00 C ATOM 143 OG SER A 12 -4.316 1.257 -8.375 1.00 0.00 O ATOM 0 H SER A 12 -4.507 3.651 -7.214 1.00 0.00 H new ATOM 0 HA SER A 12 -3.860 1.708 -5.089 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.349 0.082 -6.989 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.049 0.366 -6.671 1.00 0.00 H new ATOM 0 HG SER A 12 -4.547 0.485 -8.932 1.00 0.00 H new ATOM 149 N CYS A 13 -1.404 1.873 -5.612 1.00 0.00 N ATOM 150 CA CYS A 13 0.012 2.189 -5.752 1.00 0.00 C ATOM 151 C CYS A 13 0.630 1.412 -6.911 1.00 0.00 C ATOM 152 O CYS A 13 0.149 0.342 -7.281 1.00 0.00 O ATOM 153 CB CYS A 13 0.758 1.870 -4.455 1.00 0.00 C ATOM 154 SG CYS A 13 2.556 2.145 -4.545 1.00 0.00 S ATOM 0 H CYS A 13 -1.614 1.195 -4.880 1.00 0.00 H new ATOM 0 HA CYS A 13 0.102 3.255 -5.962 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.347 2.482 -3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.573 0.829 -4.189 1.00 0.00 H new ATOM 0 HG CYS A 13 3.168 1.257 -3.818 1.00 0.00 H new ATOM 159 N ASN A 14 1.700 1.960 -7.479 1.00 0.00 N ATOM 160 CA ASN A 14 2.384 1.319 -8.596 1.00 0.00 C ATOM 161 C ASN A 14 3.804 0.919 -8.207 1.00 0.00 C ATOM 162 O ASN A 14 4.304 -0.121 -8.632 1.00 0.00 O ATOM 163 CB ASN A 14 2.420 2.257 -9.805 1.00 0.00 C ATOM 164 CG ASN A 14 1.057 2.843 -10.123 1.00 0.00 C ATOM 165 OD1 ASN A 14 0.211 2.183 -10.726 1.00 0.00 O ATOM 166 ND2 ASN A 14 0.840 4.088 -9.716 1.00 0.00 N ATOM 0 H ASN A 14 2.111 2.846 -7.184 1.00 0.00 H new ATOM 0 HA ASN A 14 1.831 0.418 -8.860 1.00 0.00 H new ATOM 0 HB2 ASN A 14 3.125 3.066 -9.613 1.00 0.00 H new ATOM 0 HB3 ASN A 14 2.790 1.712 -10.673 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.058 4.536 -9.900 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.571 4.597 -9.219 1.00 0.00 H new ATOM 173 N GLU A 15 4.447 1.754 -7.396 1.00 0.00 N ATOM 174 CA GLU A 15 5.809 1.486 -6.950 1.00 0.00 C ATOM 175 C GLU A 15 5.918 0.092 -6.340 1.00 0.00 C ATOM 176 O GLU A 15 6.552 -0.799 -6.908 1.00 0.00 O ATOM 177 CB GLU A 15 6.251 2.537 -5.929 1.00 0.00 C ATOM 178 CG GLU A 15 5.719 3.930 -6.221 1.00 0.00 C ATOM 179 CD GLU A 15 6.629 5.024 -5.697 1.00 0.00 C ATOM 180 OE1 GLU A 15 7.864 4.848 -5.760 1.00 0.00 O ATOM 181 OE2 GLU A 15 6.107 6.055 -5.224 1.00 0.00 O ATOM 0 H GLU A 15 4.047 2.620 -7.035 1.00 0.00 H new ATOM 0 HA GLU A 15 6.465 1.535 -7.819 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.918 2.231 -4.937 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.340 2.571 -5.903 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.596 4.050 -7.297 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.731 4.039 -5.773 1.00 0.00 H new ATOM 188 N CYS A 16 5.297 -0.090 -5.180 1.00 0.00 N ATOM 189 CA CYS A 16 5.324 -1.375 -4.491 1.00 0.00 C ATOM 190 C CYS A 16 4.065 -2.182 -4.795 1.00 0.00 C ATOM 191 O CYS A 16 4.113 -3.405 -4.919 1.00 0.00 O ATOM 192 CB CYS A 16 5.455 -1.165 -2.981 1.00 0.00 C ATOM 193 SG CYS A 16 3.924 -0.600 -2.173 1.00 0.00 S ATOM 0 H CYS A 16 4.768 0.636 -4.697 1.00 0.00 H new ATOM 0 HA CYS A 16 6.188 -1.933 -4.850 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.772 -2.101 -2.521 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.243 -0.435 -2.794 1.00 0.00 H new ATOM 0 HG CYS A 16 3.982 0.685 -1.984 1.00 0.00 H new ATOM 198 N GLY A 17 2.937 -1.487 -4.915 1.00 0.00 N ATOM 199 CA GLY A 17 1.682 -2.155 -5.204 1.00 0.00 C ATOM 200 C GLY A 17 0.744 -2.168 -4.013 1.00 0.00 C ATOM 201 O GLY A 17 1.053 -2.756 -2.976 1.00 0.00 O ATOM 0 H GLY A 17 2.871 -0.474 -4.817 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.194 -1.657 -6.042 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.883 -3.180 -5.515 1.00 0.00 H new ATOM 205 N LYS A 18 -0.404 -1.517 -4.158 1.00 0.00 N ATOM 206 CA LYS A 18 -1.391 -1.454 -3.086 1.00 0.00 C ATOM 207 C LYS A 18 -2.669 -0.771 -3.562 1.00 0.00 C ATOM 208 O LYS A 18 -2.717 -0.221 -4.661 1.00 0.00 O ATOM 209 CB LYS A 18 -0.817 -0.706 -1.881 1.00 0.00 C ATOM 210 CG LYS A 18 -1.691 -0.790 -0.641 1.00 0.00 C ATOM 211 CD LYS A 18 -0.865 -0.697 0.631 1.00 0.00 C ATOM 212 CE LYS A 18 -1.713 -0.958 1.866 1.00 0.00 C ATOM 213 NZ LYS A 18 -2.254 -2.345 1.884 1.00 0.00 N ATOM 0 H LYS A 18 -0.675 -1.024 -5.009 1.00 0.00 H new ATOM 0 HA LYS A 18 -1.635 -2.474 -2.790 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.168 -1.110 -1.649 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.678 0.342 -2.147 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.426 0.014 -0.658 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.245 -1.729 -0.648 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.049 -1.418 0.590 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.413 0.292 0.701 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -1.113 -0.791 2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.538 -0.246 1.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.558 -2.586 2.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.067 -2.409 1.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.515 -3.010 1.577 1.00 0.00 H new ATOM 227 N ALA A 19 -3.701 -0.808 -2.725 1.00 0.00 N ATOM 228 CA ALA A 19 -4.977 -0.189 -3.059 1.00 0.00 C ATOM 229 C ALA A 19 -5.443 0.743 -1.945 1.00 0.00 C ATOM 230 O ALA A 19 -5.017 0.617 -0.797 1.00 0.00 O ATOM 231 CB ALA A 19 -6.027 -1.257 -3.330 1.00 0.00 C ATOM 0 H ALA A 19 -3.678 -1.260 -1.811 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.839 0.406 -3.962 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -6.975 -0.780 -3.578 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.705 -1.880 -4.164 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -6.154 -1.876 -2.442 1.00 0.00 H new ATOM 237 N PHE A 20 -6.321 1.679 -2.292 1.00 0.00 N ATOM 238 CA PHE A 20 -6.843 2.634 -1.321 1.00 0.00 C ATOM 239 C PHE A 20 -8.182 3.202 -1.784 1.00 0.00 C ATOM 240 O PHE A 20 -8.371 3.495 -2.965 1.00 0.00 O ATOM 241 CB PHE A 20 -5.843 3.770 -1.102 1.00 0.00 C ATOM 242 CG PHE A 20 -4.533 3.313 -0.525 1.00 0.00 C ATOM 243 CD1 PHE A 20 -4.350 3.250 0.847 1.00 0.00 C ATOM 244 CD2 PHE A 20 -3.486 2.945 -1.354 1.00 0.00 C ATOM 245 CE1 PHE A 20 -3.146 2.831 1.380 1.00 0.00 C ATOM 246 CE2 PHE A 20 -2.280 2.524 -0.827 1.00 0.00 C ATOM 247 CZ PHE A 20 -2.110 2.466 0.543 1.00 0.00 C ATOM 0 H PHE A 20 -6.686 1.796 -3.237 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.997 2.109 -0.378 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.658 4.269 -2.053 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.286 4.510 -0.435 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.157 3.531 1.507 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.614 2.988 -2.426 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.015 2.789 2.451 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.472 2.241 -1.485 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.169 2.136 0.958 1.00 0.00 H new ATOM 257 N THR A 21 -9.110 3.354 -0.844 1.00 0.00 N ATOM 258 CA THR A 21 -10.432 3.885 -1.154 1.00 0.00 C ATOM 259 C THR A 21 -10.382 5.393 -1.370 1.00 0.00 C ATOM 260 O THR A 21 -11.049 5.925 -2.257 1.00 0.00 O ATOM 261 CB THR A 21 -11.440 3.571 -0.033 1.00 0.00 C ATOM 262 OG1 THR A 21 -11.390 2.178 0.296 1.00 0.00 O ATOM 263 CG2 THR A 21 -12.852 3.947 -0.454 1.00 0.00 C ATOM 0 H THR A 21 -8.970 3.117 0.138 1.00 0.00 H new ATOM 0 HA THR A 21 -10.760 3.400 -2.073 1.00 0.00 H new ATOM 0 HB THR A 21 -11.170 4.160 0.843 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.033 1.987 1.011 1.00 0.00 H new ATOM 0 HG21 THR A 21 -13.546 3.716 0.354 1.00 0.00 H new ATOM 0 HG22 THR A 21 -12.894 5.014 -0.675 1.00 0.00 H new ATOM 0 HG23 THR A 21 -13.129 3.381 -1.343 1.00 0.00 H new ATOM 271 N PHE A 22 -9.586 6.077 -0.555 1.00 0.00 N ATOM 272 CA PHE A 22 -9.449 7.525 -0.657 1.00 0.00 C ATOM 273 C PHE A 22 -8.058 7.906 -1.157 1.00 0.00 C ATOM 274 O PHE A 22 -7.087 7.180 -0.941 1.00 0.00 O ATOM 275 CB PHE A 22 -9.712 8.180 0.700 1.00 0.00 C ATOM 276 CG PHE A 22 -11.164 8.464 0.958 1.00 0.00 C ATOM 277 CD1 PHE A 22 -12.107 7.452 0.871 1.00 0.00 C ATOM 278 CD2 PHE A 22 -11.587 9.742 1.286 1.00 0.00 C ATOM 279 CE1 PHE A 22 -13.444 7.710 1.107 1.00 0.00 C ATOM 280 CE2 PHE A 22 -12.922 10.006 1.523 1.00 0.00 C ATOM 281 CZ PHE A 22 -13.852 8.989 1.434 1.00 0.00 C ATOM 0 H PHE A 22 -9.026 5.652 0.184 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.185 7.885 -1.375 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.332 7.530 1.488 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.152 9.113 0.759 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -11.793 6.451 0.616 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -10.864 10.541 1.357 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -14.169 6.913 1.036 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -13.238 11.007 1.778 1.00 0.00 H new ATOM 0 HZ PHE A 22 -14.896 9.193 1.620 1.00 0.00 H new ATOM 291 N LYS A 23 -7.971 9.049 -1.829 1.00 0.00 N ATOM 292 CA LYS A 23 -6.701 9.529 -2.360 1.00 0.00 C ATOM 293 C LYS A 23 -5.679 9.716 -1.243 1.00 0.00 C ATOM 294 O LYS A 23 -4.626 9.078 -1.240 1.00 0.00 O ATOM 295 CB LYS A 23 -6.903 10.850 -3.107 1.00 0.00 C ATOM 296 CG LYS A 23 -5.627 11.407 -3.714 1.00 0.00 C ATOM 297 CD LYS A 23 -5.916 12.233 -4.956 1.00 0.00 C ATOM 298 CE LYS A 23 -4.718 13.083 -5.351 1.00 0.00 C ATOM 299 NZ LYS A 23 -4.455 14.164 -4.361 1.00 0.00 N ATOM 0 H LYS A 23 -8.765 9.660 -2.019 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.321 8.780 -3.055 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.637 10.701 -3.899 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.320 11.586 -2.420 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -5.111 12.023 -2.978 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.956 10.587 -3.969 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.182 11.571 -5.781 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -6.776 12.877 -4.774 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.836 12.449 -5.439 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.893 13.524 -6.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.880 14.908 -4.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.358 14.569 -4.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.944 13.771 -3.545 1.00 0.00 H new ATOM 313 N SER A 24 -5.997 10.592 -0.297 1.00 0.00 N ATOM 314 CA SER A 24 -5.106 10.864 0.825 1.00 0.00 C ATOM 315 C SER A 24 -4.397 9.591 1.277 1.00 0.00 C ATOM 316 O SER A 24 -3.170 9.543 1.346 1.00 0.00 O ATOM 317 CB SER A 24 -5.889 11.468 1.992 1.00 0.00 C ATOM 318 OG SER A 24 -5.024 11.822 3.058 1.00 0.00 O ATOM 0 H SER A 24 -6.866 11.126 -0.284 1.00 0.00 H new ATOM 0 HA SER A 24 -4.354 11.580 0.494 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.432 12.350 1.652 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.632 10.753 2.345 1.00 0.00 H new ATOM 0 HG SER A 24 -5.548 12.207 3.791 1.00 0.00 H new ATOM 324 N GLN A 25 -5.182 8.562 1.583 1.00 0.00 N ATOM 325 CA GLN A 25 -4.630 7.288 2.029 1.00 0.00 C ATOM 326 C GLN A 25 -3.502 6.831 1.110 1.00 0.00 C ATOM 327 O GLN A 25 -2.483 6.314 1.570 1.00 0.00 O ATOM 328 CB GLN A 25 -5.727 6.223 2.079 1.00 0.00 C ATOM 329 CG GLN A 25 -6.893 6.592 2.981 1.00 0.00 C ATOM 330 CD GLN A 25 -7.862 5.444 3.182 1.00 0.00 C ATOM 331 OE1 GLN A 25 -8.712 5.178 2.332 1.00 0.00 O ATOM 332 NE2 GLN A 25 -7.739 4.756 4.311 1.00 0.00 N ATOM 0 H GLN A 25 -6.200 8.586 1.530 1.00 0.00 H new ATOM 0 HA GLN A 25 -4.223 7.428 3.030 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -6.100 6.050 1.070 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -5.295 5.284 2.424 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -6.510 6.913 3.950 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -7.425 7.441 2.551 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -7.020 5.011 4.988 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -8.363 3.972 4.501 1.00 0.00 H new ATOM 341 N LEU A 26 -3.691 7.025 -0.191 1.00 0.00 N ATOM 342 CA LEU A 26 -2.689 6.632 -1.176 1.00 0.00 C ATOM 343 C LEU A 26 -1.494 7.579 -1.145 1.00 0.00 C ATOM 344 O LEU A 26 -0.366 7.181 -1.437 1.00 0.00 O ATOM 345 CB LEU A 26 -3.303 6.613 -2.577 1.00 0.00 C ATOM 346 CG LEU A 26 -2.328 6.397 -3.734 1.00 0.00 C ATOM 347 CD1 LEU A 26 -1.631 5.052 -3.602 1.00 0.00 C ATOM 348 CD2 LEU A 26 -3.053 6.495 -5.069 1.00 0.00 C ATOM 0 H LEU A 26 -4.528 7.452 -0.588 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.341 5.630 -0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.056 5.826 -2.611 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.822 7.558 -2.737 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.571 7.180 -3.696 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.941 4.916 -4.435 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.078 5.019 -2.663 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.374 4.255 -3.613 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.343 6.339 -5.881 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.832 5.734 -5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.504 7.483 -5.167 1.00 0.00 H new ATOM 360 N ILE A 27 -1.749 8.833 -0.787 1.00 0.00 N ATOM 361 CA ILE A 27 -0.694 9.836 -0.714 1.00 0.00 C ATOM 362 C ILE A 27 0.240 9.567 0.461 1.00 0.00 C ATOM 363 O ILE A 27 1.447 9.795 0.374 1.00 0.00 O ATOM 364 CB ILE A 27 -1.274 11.256 -0.579 1.00 0.00 C ATOM 365 CG1 ILE A 27 -2.438 11.450 -1.554 1.00 0.00 C ATOM 366 CG2 ILE A 27 -0.192 12.296 -0.824 1.00 0.00 C ATOM 367 CD1 ILE A 27 -2.078 11.150 -2.992 1.00 0.00 C ATOM 0 H ILE A 27 -2.677 9.179 -0.543 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.132 9.770 -1.645 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.650 11.384 0.436 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.265 10.806 -1.253 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -2.793 12.478 -1.484 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.618 13.294 -0.725 1.00 0.00 H new ATOM 0 HG22 ILE A 27 0.607 12.168 -0.094 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.211 12.172 -1.829 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -2.950 11.309 -3.626 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.272 11.811 -3.311 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -1.752 10.113 -3.077 1.00 0.00 H new ATOM 379 N VAL A 28 -0.326 9.078 1.560 1.00 0.00 N ATOM 380 CA VAL A 28 0.456 8.774 2.752 1.00 0.00 C ATOM 381 C VAL A 28 1.306 7.525 2.548 1.00 0.00 C ATOM 382 O VAL A 28 2.462 7.471 2.970 1.00 0.00 O ATOM 383 CB VAL A 28 -0.450 8.570 3.981 1.00 0.00 C ATOM 384 CG1 VAL A 28 0.387 8.328 5.227 1.00 0.00 C ATOM 385 CG2 VAL A 28 -1.368 9.768 4.169 1.00 0.00 C ATOM 0 H VAL A 28 -1.323 8.884 1.649 1.00 0.00 H new ATOM 0 HA VAL A 28 1.108 9.629 2.929 1.00 0.00 H new ATOM 0 HB VAL A 28 -1.069 7.689 3.813 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.270 8.186 6.085 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.999 7.437 5.087 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.034 9.188 5.404 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -2.001 9.608 5.041 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.768 10.666 4.316 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -1.993 9.890 3.284 1.00 0.00 H new ATOM 395 N HIS A 29 0.726 6.520 1.898 1.00 0.00 N ATOM 396 CA HIS A 29 1.431 5.270 1.637 1.00 0.00 C ATOM 397 C HIS A 29 2.494 5.461 0.560 1.00 0.00 C ATOM 398 O HIS A 29 3.506 4.759 0.539 1.00 0.00 O ATOM 399 CB HIS A 29 0.444 4.184 1.209 1.00 0.00 C ATOM 400 CG HIS A 29 1.057 3.125 0.345 1.00 0.00 C ATOM 401 ND1 HIS A 29 1.434 1.888 0.824 1.00 0.00 N ATOM 402 CD2 HIS A 29 1.356 3.123 -0.975 1.00 0.00 C ATOM 403 CE1 HIS A 29 1.940 1.172 -0.164 1.00 0.00 C ATOM 404 NE2 HIS A 29 1.904 1.898 -1.267 1.00 0.00 N ATOM 0 H HIS A 29 -0.230 6.547 1.543 1.00 0.00 H new ATOM 0 HA HIS A 29 1.924 4.960 2.558 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.022 3.716 2.099 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.383 4.647 0.670 1.00 0.00 H new ATOM 0 HD2 HIS A 29 1.194 3.934 -1.670 1.00 0.00 H new ATOM 0 HE1 HIS A 29 2.319 0.164 -0.084 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.230 1.598 -2.186 1.00 0.00 H new ATOM 412 N LYS A 30 2.259 6.415 -0.335 1.00 0.00 N ATOM 413 CA LYS A 30 3.196 6.699 -1.415 1.00 0.00 C ATOM 414 C LYS A 30 4.422 7.441 -0.891 1.00 0.00 C ATOM 415 O LYS A 30 5.525 7.280 -1.411 1.00 0.00 O ATOM 416 CB LYS A 30 2.513 7.528 -2.505 1.00 0.00 C ATOM 417 CG LYS A 30 1.776 6.689 -3.535 1.00 0.00 C ATOM 418 CD LYS A 30 1.570 7.453 -4.833 1.00 0.00 C ATOM 419 CE LYS A 30 0.714 6.667 -5.813 1.00 0.00 C ATOM 420 NZ LYS A 30 1.010 7.032 -7.226 1.00 0.00 N ATOM 0 H LYS A 30 1.427 7.005 -0.333 1.00 0.00 H new ATOM 0 HA LYS A 30 3.522 5.749 -1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.809 8.217 -2.038 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.263 8.135 -3.012 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.340 5.778 -3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.809 6.385 -3.134 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.095 8.411 -4.621 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.537 7.670 -5.286 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.885 5.600 -5.670 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.340 6.851 -5.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.406 6.474 -7.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.822 8.045 -7.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.009 6.832 -7.434 1.00 0.00 H new ATOM 434 N GLY A 31 4.220 8.252 0.142 1.00 0.00 N ATOM 435 CA GLY A 31 5.319 9.005 0.720 1.00 0.00 C ATOM 436 C GLY A 31 6.497 8.124 1.083 1.00 0.00 C ATOM 437 O GLY A 31 7.646 8.566 1.050 1.00 0.00 O ATOM 0 H GLY A 31 3.316 8.402 0.589 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.644 9.768 0.013 1.00 0.00 H new ATOM 0 HA3 GLY A 31 4.970 9.525 1.612 1.00 0.00 H new ATOM 441 N VAL A 32 6.214 6.873 1.433 1.00 0.00 N ATOM 442 CA VAL A 32 7.259 5.927 1.804 1.00 0.00 C ATOM 443 C VAL A 32 8.285 5.775 0.687 1.00 0.00 C ATOM 444 O VAL A 32 9.473 5.578 0.942 1.00 0.00 O ATOM 445 CB VAL A 32 6.672 4.544 2.139 1.00 0.00 C ATOM 446 CG1 VAL A 32 5.490 4.681 3.087 1.00 0.00 C ATOM 447 CG2 VAL A 32 6.264 3.816 0.867 1.00 0.00 C ATOM 0 H VAL A 32 5.269 6.491 1.467 1.00 0.00 H new ATOM 0 HA VAL A 32 7.749 6.329 2.691 1.00 0.00 H new ATOM 0 HB VAL A 32 7.441 3.953 2.638 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.088 3.693 3.313 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.818 5.159 4.010 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.716 5.289 2.618 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.851 2.840 1.123 1.00 0.00 H new ATOM 0 HG22 VAL A 32 5.512 4.401 0.338 1.00 0.00 H new ATOM 0 HG23 VAL A 32 7.137 3.684 0.227 1.00 0.00 H new ATOM 457 N HIS A 33 7.818 5.867 -0.554 1.00 0.00 N ATOM 458 CA HIS A 33 8.695 5.740 -1.713 1.00 0.00 C ATOM 459 C HIS A 33 9.298 7.090 -2.088 1.00 0.00 C ATOM 460 O HIS A 33 10.516 7.270 -2.055 1.00 0.00 O ATOM 461 CB HIS A 33 7.925 5.164 -2.902 1.00 0.00 C ATOM 462 CG HIS A 33 6.940 4.102 -2.520 1.00 0.00 C ATOM 463 ND1 HIS A 33 7.315 2.879 -2.004 1.00 0.00 N ATOM 464 CD2 HIS A 33 5.588 4.086 -2.579 1.00 0.00 C ATOM 465 CE1 HIS A 33 6.235 2.156 -1.765 1.00 0.00 C ATOM 466 NE2 HIS A 33 5.174 2.866 -2.105 1.00 0.00 N ATOM 0 H HIS A 33 6.837 6.029 -0.783 1.00 0.00 H new ATOM 0 HA HIS A 33 9.505 5.060 -1.451 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.397 5.972 -3.409 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.635 4.749 -3.618 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.275 2.580 -1.834 1.00 0.00 H new ATOM 0 HD2 HIS A 33 4.953 4.885 -2.933 1.00 0.00 H new ATOM 0 HE1 HIS A 33 6.222 1.155 -1.360 1.00 0.00 H new