USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 194 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 130:sc= -0.393! USER MOD Set 1.2: A 16 CYS SG : rot -33:sc= -0.667 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.834 K(o=-5.7,f=-7.9) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -3.77 K(o=-5.7,f=-6.3!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0.0382 (180deg=0.0382) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.111 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 5.028 5.251 -5.266 1.00 0.00 N ATOM 82 CA LYS A 9 5.043 5.340 -3.811 1.00 0.00 C ATOM 83 C LYS A 9 5.836 4.189 -3.202 1.00 0.00 C ATOM 84 O LYS A 9 5.812 3.060 -3.693 1.00 0.00 O ATOM 85 CB LYS A 9 3.613 5.333 -3.265 1.00 0.00 C ATOM 86 CG LYS A 9 2.887 6.656 -3.443 1.00 0.00 C ATOM 87 CD LYS A 9 1.393 6.508 -3.207 1.00 0.00 C ATOM 88 CE LYS A 9 0.657 6.166 -4.493 1.00 0.00 C ATOM 89 NZ LYS A 9 -0.820 6.149 -4.298 1.00 0.00 N ATOM 0 HA LYS A 9 5.527 6.277 -3.535 1.00 0.00 H new ATOM 0 HB2 LYS A 9 3.046 4.547 -3.764 1.00 0.00 H new ATOM 0 HB3 LYS A 9 3.639 5.082 -2.205 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.295 7.392 -2.750 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.061 7.035 -4.450 1.00 0.00 H new ATOM 0 HD2 LYS A 9 1.216 5.728 -2.467 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.995 7.435 -2.794 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.914 6.894 -5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 9 0.987 5.191 -4.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.286 5.912 -5.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.067 5.437 -3.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.139 7.086 -3.979 1.00 0.00 H new ATOM 103 N PRO A 10 6.555 4.477 -2.108 1.00 0.00 N ATOM 104 CA PRO A 10 7.367 3.478 -1.408 1.00 0.00 C ATOM 105 C PRO A 10 6.515 2.435 -0.692 1.00 0.00 C ATOM 106 O PRO A 10 6.723 1.233 -0.852 1.00 0.00 O ATOM 107 CB PRO A 10 8.158 4.309 -0.394 1.00 0.00 C ATOM 108 CG PRO A 10 7.320 5.520 -0.163 1.00 0.00 C ATOM 109 CD PRO A 10 6.630 5.802 -1.468 1.00 0.00 C ATOM 0 HA PRO A 10 7.994 2.910 -2.095 1.00 0.00 H new ATOM 0 HB2 PRO A 10 8.319 3.756 0.532 1.00 0.00 H new ATOM 0 HB3 PRO A 10 9.141 4.576 -0.781 1.00 0.00 H new ATOM 0 HG2 PRO A 10 6.595 5.347 0.632 1.00 0.00 H new ATOM 0 HG3 PRO A 10 7.934 6.366 0.144 1.00 0.00 H new ATOM 0 HD2 PRO A 10 5.640 6.231 -1.314 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.193 6.510 -2.075 1.00 0.00 H new ATOM 117 N TYR A 11 5.554 2.904 0.096 1.00 0.00 N ATOM 118 CA TYR A 11 4.671 2.012 0.838 1.00 0.00 C ATOM 119 C TYR A 11 3.675 1.331 -0.096 1.00 0.00 C ATOM 120 O TYR A 11 3.058 1.977 -0.943 1.00 0.00 O ATOM 121 CB TYR A 11 3.921 2.788 1.922 1.00 0.00 C ATOM 122 CG TYR A 11 4.820 3.641 2.788 1.00 0.00 C ATOM 123 CD1 TYR A 11 5.143 4.941 2.421 1.00 0.00 C ATOM 124 CD2 TYR A 11 5.347 3.145 3.975 1.00 0.00 C ATOM 125 CE1 TYR A 11 5.965 5.723 3.209 1.00 0.00 C ATOM 126 CE2 TYR A 11 6.169 3.920 4.770 1.00 0.00 C ATOM 127 CZ TYR A 11 6.475 5.208 4.383 1.00 0.00 C ATOM 128 OH TYR A 11 7.293 5.984 5.171 1.00 0.00 O ATOM 0 H TYR A 11 5.367 3.897 0.237 1.00 0.00 H new ATOM 0 HA TYR A 11 5.285 1.244 1.309 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.174 3.426 1.449 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.383 2.083 2.555 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.744 5.348 1.503 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.110 2.137 4.281 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.207 6.732 2.908 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.570 3.520 5.689 1.00 0.00 H new ATOM 0 HH TYR A 11 7.566 5.473 5.962 1.00 0.00 H new ATOM 138 N VAL A 12 3.524 0.020 0.065 1.00 0.00 N ATOM 139 CA VAL A 12 2.603 -0.751 -0.762 1.00 0.00 C ATOM 140 C VAL A 12 1.933 -1.856 0.047 1.00 0.00 C ATOM 141 O VAL A 12 2.602 -2.732 0.595 1.00 0.00 O ATOM 142 CB VAL A 12 3.323 -1.378 -1.970 1.00 0.00 C ATOM 143 CG1 VAL A 12 2.354 -2.208 -2.798 1.00 0.00 C ATOM 144 CG2 VAL A 12 3.975 -0.298 -2.820 1.00 0.00 C ATOM 0 H VAL A 12 4.028 -0.530 0.761 1.00 0.00 H new ATOM 0 HA VAL A 12 1.844 -0.057 -1.122 1.00 0.00 H new ATOM 0 HB VAL A 12 4.106 -2.040 -1.601 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.881 -2.643 -3.647 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.939 -3.005 -2.181 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.547 -1.571 -3.160 1.00 0.00 H new ATOM 0 HG21 VAL A 12 4.479 -0.759 -3.669 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.212 0.391 -3.181 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.702 0.249 -2.219 1.00 0.00 H new ATOM 154 N CYS A 13 0.606 -1.810 0.116 1.00 0.00 N ATOM 155 CA CYS A 13 -0.156 -2.807 0.857 1.00 0.00 C ATOM 156 C CYS A 13 0.098 -4.207 0.306 1.00 0.00 C ATOM 157 O CYS A 13 0.544 -4.366 -0.831 1.00 0.00 O ATOM 158 CB CYS A 13 -1.651 -2.486 0.794 1.00 0.00 C ATOM 159 SG CYS A 13 -2.723 -3.807 1.446 1.00 0.00 S ATOM 0 H CYS A 13 0.037 -1.092 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 13 0.172 -2.780 1.896 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.839 -1.570 1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.926 -2.288 -0.242 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.566 -3.301 2.297 1.00 0.00 H new ATOM 164 N SER A 14 -0.189 -5.218 1.119 1.00 0.00 N ATOM 165 CA SER A 14 0.012 -6.605 0.715 1.00 0.00 C ATOM 166 C SER A 14 -1.323 -7.288 0.434 1.00 0.00 C ATOM 167 O SER A 14 -1.430 -8.116 -0.471 1.00 0.00 O ATOM 168 CB SER A 14 0.771 -7.370 1.801 1.00 0.00 C ATOM 169 OG SER A 14 2.134 -6.983 1.840 1.00 0.00 O ATOM 0 H SER A 14 -0.562 -5.103 2.062 1.00 0.00 H new ATOM 0 HA SER A 14 0.602 -6.609 -0.201 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.309 -7.185 2.771 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.699 -8.441 1.613 1.00 0.00 H new ATOM 0 HG SER A 14 2.597 -7.485 2.543 1.00 0.00 H new ATOM 175 N ASP A 15 -2.337 -6.933 1.215 1.00 0.00 N ATOM 176 CA ASP A 15 -3.666 -7.510 1.051 1.00 0.00 C ATOM 177 C ASP A 15 -4.191 -7.273 -0.362 1.00 0.00 C ATOM 178 O ASP A 15 -4.382 -8.215 -1.131 1.00 0.00 O ATOM 179 CB ASP A 15 -4.634 -6.915 2.074 1.00 0.00 C ATOM 180 CG ASP A 15 -4.213 -7.200 3.503 1.00 0.00 C ATOM 181 OD1 ASP A 15 -3.285 -6.525 3.995 1.00 0.00 O ATOM 182 OD2 ASP A 15 -4.813 -8.098 4.129 1.00 0.00 O ATOM 0 H ASP A 15 -2.264 -6.249 1.968 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.591 -8.585 1.216 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -4.698 -5.837 1.925 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -5.632 -7.320 1.904 1.00 0.00 H new ATOM 187 N CYS A 16 -4.423 -6.008 -0.696 1.00 0.00 N ATOM 188 CA CYS A 16 -4.928 -5.646 -2.015 1.00 0.00 C ATOM 189 C CYS A 16 -3.786 -5.235 -2.940 1.00 0.00 C ATOM 190 O CYS A 16 -3.756 -5.610 -4.111 1.00 0.00 O ATOM 191 CB CYS A 16 -5.942 -4.506 -1.901 1.00 0.00 C ATOM 192 SG CYS A 16 -5.273 -2.988 -1.147 1.00 0.00 S ATOM 0 H CYS A 16 -4.269 -5.216 -0.071 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.421 -6.520 -2.441 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.319 -4.269 -2.896 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.792 -4.848 -1.311 1.00 0.00 H new ATOM 0 HG CYS A 16 -4.374 -3.303 -0.263 1.00 0.00 H new ATOM 197 N GLY A 17 -2.847 -4.460 -2.404 1.00 0.00 N ATOM 198 CA GLY A 17 -1.716 -4.011 -3.195 1.00 0.00 C ATOM 199 C GLY A 17 -1.763 -2.523 -3.481 1.00 0.00 C ATOM 200 O GLY A 17 -1.149 -2.047 -4.437 1.00 0.00 O ATOM 0 H GLY A 17 -2.850 -4.136 -1.437 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.791 -4.248 -2.668 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.695 -4.559 -4.137 1.00 0.00 H new ATOM 204 N LYS A 18 -2.495 -1.786 -2.653 1.00 0.00 N ATOM 205 CA LYS A 18 -2.621 -0.343 -2.821 1.00 0.00 C ATOM 206 C LYS A 18 -1.371 0.374 -2.323 1.00 0.00 C ATOM 207 O LYS A 18 -0.896 0.117 -1.217 1.00 0.00 O ATOM 208 CB LYS A 18 -3.852 0.172 -2.071 1.00 0.00 C ATOM 209 CG LYS A 18 -4.474 1.407 -2.700 1.00 0.00 C ATOM 210 CD LYS A 18 -5.610 1.952 -1.851 1.00 0.00 C ATOM 211 CE LYS A 18 -6.196 3.221 -2.452 1.00 0.00 C ATOM 212 NZ LYS A 18 -7.176 2.922 -3.532 1.00 0.00 N ATOM 0 H LYS A 18 -3.010 -2.164 -1.858 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.737 -0.134 -3.884 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.600 -0.620 -2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.572 0.400 -1.043 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -3.712 2.176 -2.826 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.847 1.162 -3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.391 1.197 -1.759 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.246 2.159 -0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.684 3.802 -1.669 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.392 3.838 -2.852 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.552 3.812 -3.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.705 2.390 -4.291 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.957 2.354 -3.145 1.00 0.00 H new ATOM 226 N ALA A 19 -0.844 1.276 -3.145 1.00 0.00 N ATOM 227 CA ALA A 19 0.349 2.033 -2.786 1.00 0.00 C ATOM 228 C ALA A 19 -0.009 3.254 -1.946 1.00 0.00 C ATOM 229 O ALA A 19 -1.128 3.763 -2.017 1.00 0.00 O ATOM 230 CB ALA A 19 1.104 2.453 -4.038 1.00 0.00 C ATOM 0 H ALA A 19 -1.225 1.500 -4.064 1.00 0.00 H new ATOM 0 HA ALA A 19 0.992 1.389 -2.187 1.00 0.00 H new ATOM 0 HB1 ALA A 19 1.992 3.017 -3.755 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.401 1.567 -4.599 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.461 3.076 -4.659 1.00 0.00 H new ATOM 236 N PHE A 20 0.948 3.720 -1.151 1.00 0.00 N ATOM 237 CA PHE A 20 0.733 4.882 -0.295 1.00 0.00 C ATOM 238 C PHE A 20 2.017 5.693 -0.147 1.00 0.00 C ATOM 239 O PHE A 20 3.109 5.135 -0.028 1.00 0.00 O ATOM 240 CB PHE A 20 0.233 4.442 1.082 1.00 0.00 C ATOM 241 CG PHE A 20 -1.069 3.694 1.036 1.00 0.00 C ATOM 242 CD1 PHE A 20 -1.093 2.332 0.788 1.00 0.00 C ATOM 243 CD2 PHE A 20 -2.270 4.355 1.242 1.00 0.00 C ATOM 244 CE1 PHE A 20 -2.289 1.642 0.744 1.00 0.00 C ATOM 245 CE2 PHE A 20 -3.470 3.670 1.200 1.00 0.00 C ATOM 246 CZ PHE A 20 -3.479 2.312 0.952 1.00 0.00 C ATOM 0 H PHE A 20 1.880 3.311 -1.081 1.00 0.00 H new ATOM 0 HA PHE A 20 -0.023 5.513 -0.764 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.989 3.811 1.550 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.115 5.321 1.715 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.165 1.803 0.627 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.268 5.417 1.438 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -2.294 0.580 0.547 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.399 4.196 1.361 1.00 0.00 H new ATOM 0 HZ PHE A 20 -4.415 1.774 0.921 1.00 0.00 H new ATOM 256 N THR A 21 1.879 7.015 -0.156 1.00 0.00 N ATOM 257 CA THR A 21 3.026 7.904 -0.025 1.00 0.00 C ATOM 258 C THR A 21 3.587 7.873 1.392 1.00 0.00 C ATOM 259 O THR A 21 4.800 7.795 1.589 1.00 0.00 O ATOM 260 CB THR A 21 2.657 9.355 -0.387 1.00 0.00 C ATOM 261 OG1 THR A 21 1.959 9.386 -1.637 1.00 0.00 O ATOM 262 CG2 THR A 21 3.902 10.225 -0.474 1.00 0.00 C ATOM 0 H THR A 21 0.983 7.494 -0.253 1.00 0.00 H new ATOM 0 HA THR A 21 3.784 7.545 -0.721 1.00 0.00 H new ATOM 0 HB THR A 21 2.012 9.749 0.399 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.727 10.312 -1.859 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.616 11.245 -0.731 1.00 0.00 H new ATOM 0 HG22 THR A 21 4.415 10.223 0.488 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.568 9.831 -1.241 1.00 0.00 H new ATOM 270 N PHE A 22 2.697 7.934 2.377 1.00 0.00 N ATOM 271 CA PHE A 22 3.103 7.913 3.777 1.00 0.00 C ATOM 272 C PHE A 22 2.727 6.587 4.433 1.00 0.00 C ATOM 273 O PHE A 22 1.837 5.879 3.962 1.00 0.00 O ATOM 274 CB PHE A 22 2.455 9.072 4.536 1.00 0.00 C ATOM 275 CG PHE A 22 2.701 10.413 3.906 1.00 0.00 C ATOM 276 CD1 PHE A 22 3.989 10.827 3.607 1.00 0.00 C ATOM 277 CD2 PHE A 22 1.644 11.260 3.612 1.00 0.00 C ATOM 278 CE1 PHE A 22 4.219 12.060 3.026 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.868 12.494 3.031 1.00 0.00 C ATOM 280 CZ PHE A 22 3.157 12.895 2.739 1.00 0.00 C ATOM 0 H PHE A 22 1.690 7.998 2.231 1.00 0.00 H new ATOM 0 HA PHE A 22 4.187 8.023 3.816 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.380 8.900 4.597 1.00 0.00 H new ATOM 0 HB3 PHE A 22 2.835 9.084 5.558 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.823 10.179 3.831 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.634 10.952 3.839 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.228 12.370 2.797 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.036 13.144 2.806 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.334 13.860 2.287 1.00 0.00 H new ATOM 290 N LYS A 23 3.411 6.258 5.523 1.00 0.00 N ATOM 291 CA LYS A 23 3.150 5.019 6.246 1.00 0.00 C ATOM 292 C LYS A 23 1.790 5.068 6.936 1.00 0.00 C ATOM 293 O LYS A 23 0.958 4.180 6.752 1.00 0.00 O ATOM 294 CB LYS A 23 4.249 4.765 7.280 1.00 0.00 C ATOM 295 CG LYS A 23 4.040 3.499 8.092 1.00 0.00 C ATOM 296 CD LYS A 23 4.547 2.272 7.353 1.00 0.00 C ATOM 297 CE LYS A 23 4.123 0.988 8.049 1.00 0.00 C ATOM 298 NZ LYS A 23 5.078 0.598 9.123 1.00 0.00 N ATOM 0 H LYS A 23 4.151 6.833 5.926 1.00 0.00 H new ATOM 0 HA LYS A 23 3.143 4.202 5.525 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.210 4.704 6.769 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.302 5.617 7.958 1.00 0.00 H new ATOM 0 HG2 LYS A 23 4.557 3.589 9.047 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.980 3.379 8.314 1.00 0.00 H new ATOM 0 HD2 LYS A 23 4.165 2.277 6.332 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.634 2.309 7.287 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.129 1.118 8.477 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.052 0.184 7.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.754 -0.282 9.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.021 0.449 8.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.127 1.354 9.836 1.00 0.00 H new ATOM 312 N SER A 24 1.572 6.111 7.730 1.00 0.00 N ATOM 313 CA SER A 24 0.314 6.274 8.449 1.00 0.00 C ATOM 314 C SER A 24 -0.873 5.951 7.547 1.00 0.00 C ATOM 315 O SER A 24 -1.795 5.241 7.949 1.00 0.00 O ATOM 316 CB SER A 24 0.189 7.702 8.983 1.00 0.00 C ATOM 317 OG SER A 24 1.143 7.951 10.002 1.00 0.00 O ATOM 0 H SER A 24 2.250 6.856 7.892 1.00 0.00 H new ATOM 0 HA SER A 24 0.311 5.578 9.288 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.329 8.412 8.168 1.00 0.00 H new ATOM 0 HB3 SER A 24 -0.816 7.861 9.375 1.00 0.00 H new ATOM 0 HG SER A 24 1.044 8.871 10.325 1.00 0.00 H new ATOM 323 N GLN A 25 -0.842 6.477 6.327 1.00 0.00 N ATOM 324 CA GLN A 25 -1.916 6.246 5.368 1.00 0.00 C ATOM 325 C GLN A 25 -2.159 4.753 5.173 1.00 0.00 C ATOM 326 O GLN A 25 -3.302 4.307 5.072 1.00 0.00 O ATOM 327 CB GLN A 25 -1.580 6.900 4.027 1.00 0.00 C ATOM 328 CG GLN A 25 -1.864 8.393 3.990 1.00 0.00 C ATOM 329 CD GLN A 25 -3.315 8.704 3.681 1.00 0.00 C ATOM 330 OE1 GLN A 25 -3.718 8.750 2.519 1.00 0.00 O ATOM 331 NE2 GLN A 25 -4.109 8.921 4.723 1.00 0.00 N ATOM 0 H GLN A 25 -0.085 7.066 5.979 1.00 0.00 H new ATOM 0 HA GLN A 25 -2.827 6.695 5.765 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -0.526 6.734 3.805 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.153 6.410 3.240 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -1.599 8.833 4.951 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -1.228 8.861 3.239 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.733 8.873 5.670 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.095 9.136 4.577 1.00 0.00 H new ATOM 340 N LEU A 26 -1.076 3.985 5.120 1.00 0.00 N ATOM 341 CA LEU A 26 -1.171 2.540 4.936 1.00 0.00 C ATOM 342 C LEU A 26 -1.734 1.868 6.184 1.00 0.00 C ATOM 343 O LEU A 26 -2.737 1.158 6.119 1.00 0.00 O ATOM 344 CB LEU A 26 0.204 1.957 4.605 1.00 0.00 C ATOM 345 CG LEU A 26 0.281 0.433 4.506 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.513 -0.064 3.308 1.00 0.00 C ATOM 347 CD2 LEU A 26 1.730 -0.023 4.416 1.00 0.00 C ATOM 0 H LEU A 26 -0.123 4.338 5.202 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.850 2.348 4.105 1.00 0.00 H new ATOM 0 HB2 LEU A 26 0.537 2.380 3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.910 2.288 5.367 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.157 0.006 5.408 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.447 -1.151 3.253 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.557 0.231 3.415 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -0.105 0.371 2.395 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.766 -1.110 4.346 1.00 0.00 H new ATOM 0 HD22 LEU A 26 2.194 0.413 3.531 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.269 0.301 5.306 1.00 0.00 H new ATOM 359 N ILE A 27 -1.082 2.099 7.319 1.00 0.00 N ATOM 360 CA ILE A 27 -1.520 1.519 8.582 1.00 0.00 C ATOM 361 C ILE A 27 -3.034 1.615 8.736 1.00 0.00 C ATOM 362 O ILE A 27 -3.702 0.628 9.045 1.00 0.00 O ATOM 363 CB ILE A 27 -0.848 2.211 9.783 1.00 0.00 C ATOM 364 CG1 ILE A 27 0.674 2.074 9.692 1.00 0.00 C ATOM 365 CG2 ILE A 27 -1.361 1.623 11.089 1.00 0.00 C ATOM 366 CD1 ILE A 27 1.421 3.047 10.577 1.00 0.00 C ATOM 0 H ILE A 27 -0.249 2.683 7.389 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.225 0.470 8.566 1.00 0.00 H new ATOM 0 HB ILE A 27 -1.101 3.271 9.761 1.00 0.00 H new ATOM 0 HG12 ILE A 27 0.956 1.057 9.964 1.00 0.00 H new ATOM 0 HG13 ILE A 27 0.983 2.225 8.658 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -0.877 2.123 11.928 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -2.439 1.767 11.154 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.135 0.557 11.122 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.494 2.893 10.462 1.00 0.00 H new ATOM 0 HD12 ILE A 27 1.168 4.068 10.290 1.00 0.00 H new ATOM 0 HD13 ILE A 27 1.140 2.882 11.617 1.00 0.00 H new ATOM 378 N VAL A 28 -3.570 2.812 8.518 1.00 0.00 N ATOM 379 CA VAL A 28 -5.006 3.038 8.629 1.00 0.00 C ATOM 380 C VAL A 28 -5.771 2.247 7.574 1.00 0.00 C ATOM 381 O VAL A 28 -6.827 1.678 7.852 1.00 0.00 O ATOM 382 CB VAL A 28 -5.352 4.532 8.485 1.00 0.00 C ATOM 383 CG1 VAL A 28 -6.856 4.743 8.576 1.00 0.00 C ATOM 384 CG2 VAL A 28 -4.626 5.350 9.542 1.00 0.00 C ATOM 0 H VAL A 28 -3.031 3.640 8.264 1.00 0.00 H new ATOM 0 HA VAL A 28 -5.304 2.697 9.621 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.020 4.871 7.504 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -7.081 5.804 8.472 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -7.350 4.187 7.779 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -7.215 4.389 9.542 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.882 6.403 9.426 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.926 5.011 10.534 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.550 5.223 9.425 1.00 0.00 H new ATOM 394 N HIS A 29 -5.230 2.213 6.360 1.00 0.00 N ATOM 395 CA HIS A 29 -5.860 1.490 5.261 1.00 0.00 C ATOM 396 C HIS A 29 -5.984 0.005 5.589 1.00 0.00 C ATOM 397 O HIS A 29 -7.077 -0.559 5.551 1.00 0.00 O ATOM 398 CB HIS A 29 -5.057 1.675 3.974 1.00 0.00 C ATOM 399 CG HIS A 29 -5.238 0.560 2.990 1.00 0.00 C ATOM 400 ND1 HIS A 29 -6.395 0.378 2.262 1.00 0.00 N ATOM 401 CD2 HIS A 29 -4.399 -0.433 2.614 1.00 0.00 C ATOM 402 CE1 HIS A 29 -6.261 -0.680 1.483 1.00 0.00 C ATOM 403 NE2 HIS A 29 -5.058 -1.190 1.676 1.00 0.00 N ATOM 0 H HIS A 29 -4.356 2.678 6.113 1.00 0.00 H new ATOM 0 HA HIS A 29 -6.861 1.897 5.117 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -5.350 2.614 3.505 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.999 1.760 4.224 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -3.398 -0.599 2.983 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -7.008 -1.063 0.804 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -4.680 -2.012 1.205 1.00 0.00 H new ATOM 411 N GLN A 30 -4.856 -0.622 5.909 1.00 0.00 N ATOM 412 CA GLN A 30 -4.840 -2.041 6.241 1.00 0.00 C ATOM 413 C GLN A 30 -6.073 -2.425 7.052 1.00 0.00 C ATOM 414 O GLN A 30 -6.624 -3.513 6.886 1.00 0.00 O ATOM 415 CB GLN A 30 -3.572 -2.389 7.023 1.00 0.00 C ATOM 416 CG GLN A 30 -2.288 -2.090 6.266 1.00 0.00 C ATOM 417 CD GLN A 30 -1.046 -2.420 7.069 1.00 0.00 C ATOM 418 OE1 GLN A 30 -0.983 -2.161 8.271 1.00 0.00 O ATOM 419 NE2 GLN A 30 -0.049 -2.996 6.407 1.00 0.00 N ATOM 0 H GLN A 30 -3.943 -0.170 5.945 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.851 -2.606 5.309 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -3.569 -1.833 7.960 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.594 -3.448 7.281 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.277 -2.660 5.337 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.269 -1.035 5.993 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.145 -3.192 5.411 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.812 -3.242 6.895 1.00 0.00 H new ATOM 428 N GLY A 31 -6.502 -1.524 7.931 1.00 0.00 N ATOM 429 CA GLY A 31 -7.667 -1.788 8.755 1.00 0.00 C ATOM 430 C GLY A 31 -8.869 -2.218 7.938 1.00 0.00 C ATOM 431 O GLY A 31 -9.516 -3.218 8.254 1.00 0.00 O ATOM 0 H GLY A 31 -6.064 -0.616 8.087 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -7.427 -2.566 9.480 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -7.918 -0.891 9.321 1.00 0.00 H new ATOM 435 N ILE A 32 -9.170 -1.463 6.887 1.00 0.00 N ATOM 436 CA ILE A 32 -10.303 -1.772 6.024 1.00 0.00 C ATOM 437 C ILE A 32 -10.379 -3.267 5.732 1.00 0.00 C ATOM 438 O ILE A 32 -11.462 -3.817 5.529 1.00 0.00 O ATOM 439 CB ILE A 32 -10.223 -1.003 4.692 1.00 0.00 C ATOM 440 CG1 ILE A 32 -9.133 -1.600 3.799 1.00 0.00 C ATOM 441 CG2 ILE A 32 -9.956 0.472 4.948 1.00 0.00 C ATOM 442 CD1 ILE A 32 -9.629 -2.712 2.902 1.00 0.00 C ATOM 0 H ILE A 32 -8.645 -0.633 6.613 1.00 0.00 H new ATOM 0 HA ILE A 32 -11.201 -1.462 6.559 1.00 0.00 H new ATOM 0 HB ILE A 32 -11.179 -1.095 4.177 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -8.707 -0.809 3.182 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -8.329 -1.982 4.427 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.902 1.002 3.997 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -10.763 0.889 5.551 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.011 0.584 5.480 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -8.803 -3.088 2.298 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -10.029 -3.521 3.513 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -10.413 -2.330 2.248 1.00 0.00 H new ATOM 454 N HIS A 33 -9.222 -3.921 5.713 1.00 0.00 N ATOM 455 CA HIS A 33 -9.157 -5.353 5.448 1.00 0.00 C ATOM 456 C HIS A 33 -9.605 -6.153 6.668 1.00 0.00 C ATOM 457 O HIS A 33 -10.537 -6.954 6.591 1.00 0.00 O ATOM 458 CB HIS A 33 -7.736 -5.757 5.052 1.00 0.00 C ATOM 459 CG HIS A 33 -7.318 -5.238 3.711 1.00 0.00 C ATOM 460 ND1 HIS A 33 -7.963 -5.574 2.540 1.00 0.00 N ATOM 461 CD2 HIS A 33 -6.313 -4.402 3.359 1.00 0.00 C ATOM 462 CE1 HIS A 33 -7.373 -4.969 1.525 1.00 0.00 C ATOM 463 NE2 HIS A 33 -6.368 -4.251 1.995 1.00 0.00 N ATOM 0 H HIS A 33 -8.317 -3.481 5.878 1.00 0.00 H new ATOM 0 HA HIS A 33 -9.833 -5.575 4.622 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -7.040 -5.392 5.807 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -7.663 -6.845 5.050 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -5.601 -3.940 4.026 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -7.663 -5.048 0.488 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -5.736 -3.678 1.436 1.00 0.00 H new