USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=9 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 158:sc= 0.0246 USER MOD Set 1.2: A 16 CYS SG : rot -118:sc= -1.04 USER MOD Set 1.3: A 29 HIS : no HE2:sc= 0.345 K(o=-1.5,f=-5.6) USER MOD Set 1.4: A 33 HIS : no HE2:sc= -0.81 K(o=-1.5,f=-3.5) USER MOD Set 2.1: A 11 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 23 ASN : amide:sc= -1.91 X(o=-1.9,f=-1.4) USER MOD Single : A 9 LYS NZ :NH3+ -112:sc= -0.103 (180deg=-1.25) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00085 USER MOD Single : A 21 SER OG : rot 81:sc= 0.836 USER MOD Single : A 24 ASN : amide:sc= -1.49! C(o=-1.5!,f=-7.3!) USER MOD Single : A 28 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD Single : A 30 GLN : amide:sc=-0.000527 K(o=-0.00053,f=-1.3) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 81 N LYS A 9 -6.929 -7.959 -4.707 1.00 0.00 N ATOM 82 CA LYS A 9 -7.436 -6.593 -4.739 1.00 0.00 C ATOM 83 C LYS A 9 -6.945 -5.859 -5.983 1.00 0.00 C ATOM 84 O LYS A 9 -5.848 -6.104 -6.485 1.00 0.00 O ATOM 85 CB LYS A 9 -7.001 -5.835 -3.483 1.00 0.00 C ATOM 86 CG LYS A 9 -7.503 -6.459 -2.192 1.00 0.00 C ATOM 87 CD LYS A 9 -8.974 -6.156 -1.962 1.00 0.00 C ATOM 88 CE LYS A 9 -9.399 -6.503 -0.543 1.00 0.00 C ATOM 89 NZ LYS A 9 -8.691 -5.670 0.468 1.00 0.00 N ATOM 0 HA LYS A 9 -8.525 -6.638 -4.770 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.912 -5.789 -3.455 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.362 -4.808 -3.545 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.354 -7.538 -2.226 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -6.917 -6.083 -1.353 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.163 -5.099 -2.152 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.578 -6.720 -2.672 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.475 -6.361 -0.441 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.197 -7.557 -0.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.044 -6.269 1.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -8.148 -4.926 -0.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.386 -5.233 1.106 1.00 0.00 H new ATOM 103 N PRO A 10 -7.774 -4.937 -6.494 1.00 0.00 N ATOM 104 CA PRO A 10 -7.444 -4.147 -7.684 1.00 0.00 C ATOM 105 C PRO A 10 -6.328 -3.142 -7.422 1.00 0.00 C ATOM 106 O PRO A 10 -5.942 -2.383 -8.311 1.00 0.00 O ATOM 107 CB PRO A 10 -8.754 -3.422 -8.003 1.00 0.00 C ATOM 108 CG PRO A 10 -9.472 -3.346 -6.700 1.00 0.00 C ATOM 109 CD PRO A 10 -9.097 -4.593 -5.947 1.00 0.00 C ATOM 0 HA PRO A 10 -7.077 -4.771 -8.499 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.567 -2.428 -8.411 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.337 -3.967 -8.745 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.182 -2.453 -6.146 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.550 -3.291 -6.851 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.054 -4.416 -4.872 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.819 -5.393 -6.109 1.00 0.00 H new ATOM 117 N TYR A 11 -5.815 -3.141 -6.197 1.00 0.00 N ATOM 118 CA TYR A 11 -4.744 -2.227 -5.817 1.00 0.00 C ATOM 119 C TYR A 11 -3.582 -2.983 -5.181 1.00 0.00 C ATOM 120 O TYR A 11 -3.696 -3.497 -4.068 1.00 0.00 O ATOM 121 CB TYR A 11 -5.270 -1.167 -4.848 1.00 0.00 C ATOM 122 CG TYR A 11 -6.479 -0.420 -5.364 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.382 0.417 -6.469 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.717 -0.551 -4.748 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.484 1.102 -6.944 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.824 0.129 -5.217 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.702 0.955 -6.315 1.00 0.00 C ATOM 128 OH TYR A 11 -9.803 1.635 -6.785 1.00 0.00 O ATOM 0 H TYR A 11 -6.123 -3.763 -5.450 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.382 -1.736 -6.720 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.526 -1.646 -3.903 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.474 -0.452 -4.638 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.430 0.534 -6.965 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.816 -1.196 -3.887 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.392 1.749 -7.804 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.780 0.015 -4.727 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.582 1.420 -6.230 1.00 0.00 H new ATOM 138 N SER A 12 -2.463 -3.046 -5.895 1.00 0.00 N ATOM 139 CA SER A 12 -1.280 -3.741 -5.403 1.00 0.00 C ATOM 140 C SER A 12 -0.049 -2.843 -5.482 1.00 0.00 C ATOM 141 O SER A 12 0.003 -1.911 -6.285 1.00 0.00 O ATOM 142 CB SER A 12 -1.043 -5.021 -6.208 1.00 0.00 C ATOM 143 OG SER A 12 -0.947 -4.742 -7.594 1.00 0.00 O ATOM 0 H SER A 12 -2.351 -2.624 -6.817 1.00 0.00 H new ATOM 0 HA SER A 12 -1.451 -4.002 -4.359 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.127 -5.504 -5.867 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.859 -5.722 -6.031 1.00 0.00 H new ATOM 0 HG SER A 12 -0.794 -5.576 -8.086 1.00 0.00 H new ATOM 149 N CYS A 13 0.939 -3.129 -4.642 1.00 0.00 N ATOM 150 CA CYS A 13 2.170 -2.348 -4.614 1.00 0.00 C ATOM 151 C CYS A 13 3.287 -3.066 -5.367 1.00 0.00 C ATOM 152 O CYS A 13 3.194 -4.261 -5.644 1.00 0.00 O ATOM 153 CB CYS A 13 2.601 -2.087 -3.169 1.00 0.00 C ATOM 154 SG CYS A 13 3.702 -0.650 -2.970 1.00 0.00 S ATOM 0 H CYS A 13 0.912 -3.897 -3.971 1.00 0.00 H new ATOM 0 HA CYS A 13 1.977 -1.395 -5.107 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.711 -1.937 -2.557 1.00 0.00 H new ATOM 0 HB3 CYS A 13 3.106 -2.974 -2.786 1.00 0.00 H new ATOM 0 HG CYS A 13 3.649 -0.230 -1.741 1.00 0.00 H new ATOM 159 N ALA A 14 4.342 -2.327 -5.695 1.00 0.00 N ATOM 160 CA ALA A 14 5.477 -2.892 -6.413 1.00 0.00 C ATOM 161 C ALA A 14 6.716 -2.948 -5.526 1.00 0.00 C ATOM 162 O ALA A 14 7.654 -3.695 -5.801 1.00 0.00 O ATOM 163 CB ALA A 14 5.762 -2.084 -7.670 1.00 0.00 C ATOM 0 H ALA A 14 4.434 -1.335 -5.475 1.00 0.00 H new ATOM 0 HA ALA A 14 5.222 -3.912 -6.700 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.612 -2.518 -8.196 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.887 -2.100 -8.319 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.991 -1.054 -7.396 1.00 0.00 H new ATOM 169 N GLU A 15 6.712 -2.152 -4.461 1.00 0.00 N ATOM 170 CA GLU A 15 7.837 -2.110 -3.535 1.00 0.00 C ATOM 171 C GLU A 15 7.691 -3.177 -2.453 1.00 0.00 C ATOM 172 O GLU A 15 8.608 -3.962 -2.212 1.00 0.00 O ATOM 173 CB GLU A 15 7.945 -0.727 -2.890 1.00 0.00 C ATOM 174 CG GLU A 15 8.729 0.273 -3.724 1.00 0.00 C ATOM 175 CD GLU A 15 8.305 0.278 -5.180 1.00 0.00 C ATOM 176 OE1 GLU A 15 7.085 0.321 -5.443 1.00 0.00 O ATOM 177 OE2 GLU A 15 9.194 0.240 -6.056 1.00 0.00 O ATOM 0 H GLU A 15 5.942 -1.528 -4.219 1.00 0.00 H new ATOM 0 HA GLU A 15 8.747 -2.311 -4.100 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.942 -0.336 -2.717 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.421 -0.826 -1.914 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.596 1.271 -3.307 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.792 0.040 -3.660 1.00 0.00 H new ATOM 184 N CYS A 16 6.532 -3.198 -1.804 1.00 0.00 N ATOM 185 CA CYS A 16 6.264 -4.166 -0.748 1.00 0.00 C ATOM 186 C CYS A 16 5.261 -5.217 -1.214 1.00 0.00 C ATOM 187 O CYS A 16 5.120 -6.274 -0.598 1.00 0.00 O ATOM 188 CB CYS A 16 5.732 -3.457 0.500 1.00 0.00 C ATOM 189 SG CYS A 16 4.050 -2.783 0.312 1.00 0.00 S ATOM 0 H CYS A 16 5.763 -2.555 -1.991 1.00 0.00 H new ATOM 0 HA CYS A 16 7.201 -4.666 -0.503 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.740 -4.158 1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.410 -2.645 0.760 1.00 0.00 H new ATOM 0 HG CYS A 16 4.082 -1.491 0.454 1.00 0.00 H new ATOM 194 N LYS A 17 4.567 -4.921 -2.308 1.00 0.00 N ATOM 195 CA LYS A 17 3.579 -5.839 -2.860 1.00 0.00 C ATOM 196 C LYS A 17 2.438 -6.068 -1.874 1.00 0.00 C ATOM 197 O LYS A 17 2.021 -7.203 -1.647 1.00 0.00 O ATOM 198 CB LYS A 17 4.236 -7.175 -3.215 1.00 0.00 C ATOM 199 CG LYS A 17 4.849 -7.201 -4.604 1.00 0.00 C ATOM 200 CD LYS A 17 6.259 -6.635 -4.602 1.00 0.00 C ATOM 201 CE LYS A 17 7.069 -7.151 -5.781 1.00 0.00 C ATOM 202 NZ LYS A 17 7.680 -8.479 -5.496 1.00 0.00 N ATOM 0 H LYS A 17 4.671 -4.051 -2.830 1.00 0.00 H new ATOM 0 HA LYS A 17 3.169 -5.391 -3.765 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.011 -7.396 -2.481 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.491 -7.968 -3.141 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.868 -8.226 -4.975 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.226 -6.625 -5.288 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.215 -5.546 -4.638 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.758 -6.903 -3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 17 6.426 -7.228 -6.658 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.854 -6.435 -6.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.224 -8.796 -6.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.314 -8.401 -4.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.930 -9.169 -5.290 1.00 0.00 H new ATOM 216 N GLU A 18 1.937 -4.982 -1.293 1.00 0.00 N ATOM 217 CA GLU A 18 0.844 -5.066 -0.332 1.00 0.00 C ATOM 218 C GLU A 18 -0.498 -4.803 -1.010 1.00 0.00 C ATOM 219 O GLU A 18 -0.574 -4.081 -2.004 1.00 0.00 O ATOM 220 CB GLU A 18 1.057 -4.065 0.806 1.00 0.00 C ATOM 221 CG GLU A 18 0.068 -4.223 1.948 1.00 0.00 C ATOM 222 CD GLU A 18 0.017 -5.640 2.485 1.00 0.00 C ATOM 223 OE1 GLU A 18 -0.743 -6.459 1.928 1.00 0.00 O ATOM 224 OE2 GLU A 18 0.737 -5.929 3.463 1.00 0.00 O ATOM 0 H GLU A 18 2.271 -4.035 -1.471 1.00 0.00 H new ATOM 0 HA GLU A 18 0.833 -6.076 0.079 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.069 -4.179 1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.981 -3.053 0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.339 -3.542 2.755 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -0.925 -3.932 1.606 1.00 0.00 H new ATOM 231 N THR A 19 -1.556 -5.397 -0.465 1.00 0.00 N ATOM 232 CA THR A 19 -2.894 -5.229 -1.017 1.00 0.00 C ATOM 233 C THR A 19 -3.649 -4.115 -0.301 1.00 0.00 C ATOM 234 O THR A 19 -3.426 -3.862 0.883 1.00 0.00 O ATOM 235 CB THR A 19 -3.710 -6.532 -0.918 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.638 -7.055 0.414 1.00 0.00 O ATOM 237 CG2 THR A 19 -3.194 -7.570 -1.903 1.00 0.00 C ATOM 0 H THR A 19 -1.511 -5.998 0.358 1.00 0.00 H new ATOM 0 HA THR A 19 -2.771 -4.964 -2.067 1.00 0.00 H new ATOM 0 HB THR A 19 -4.747 -6.304 -1.164 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.160 -7.882 0.469 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.786 -8.481 -1.815 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.276 -7.181 -2.918 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.150 -7.793 -1.683 1.00 0.00 H new ATOM 245 N PHE A 20 -4.543 -3.452 -1.026 1.00 0.00 N ATOM 246 CA PHE A 20 -5.331 -2.363 -0.460 1.00 0.00 C ATOM 247 C PHE A 20 -6.763 -2.398 -0.985 1.00 0.00 C ATOM 248 O PHE A 20 -6.991 -2.505 -2.190 1.00 0.00 O ATOM 249 CB PHE A 20 -4.688 -1.015 -0.788 1.00 0.00 C ATOM 250 CG PHE A 20 -3.289 -0.873 -0.259 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.202 -1.266 -1.023 1.00 0.00 C ATOM 252 CD2 PHE A 20 -3.061 -0.346 1.002 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.914 -1.137 -0.538 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.776 -0.215 1.492 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.701 -0.610 0.720 1.00 0.00 C ATOM 0 H PHE A 20 -4.740 -3.650 -2.007 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.356 -2.491 0.622 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.674 -0.882 -1.870 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.306 -0.217 -0.377 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.363 -1.678 -2.008 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.898 -0.034 1.609 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -0.075 -1.448 -1.143 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.612 0.196 2.477 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.305 -0.507 1.100 1.00 0.00 H new ATOM 265 N SER A 21 -7.725 -2.306 -0.072 1.00 0.00 N ATOM 266 CA SER A 21 -9.135 -2.331 -0.442 1.00 0.00 C ATOM 267 C SER A 21 -9.473 -1.172 -1.375 1.00 0.00 C ATOM 268 O SER A 21 -10.166 -1.348 -2.377 1.00 0.00 O ATOM 269 CB SER A 21 -10.014 -2.266 0.809 1.00 0.00 C ATOM 270 OG SER A 21 -10.048 -0.953 1.341 1.00 0.00 O ATOM 0 H SER A 21 -7.553 -2.213 0.929 1.00 0.00 H new ATOM 0 HA SER A 21 -9.330 -3.266 -0.967 1.00 0.00 H new ATOM 0 HB2 SER A 21 -11.026 -2.588 0.563 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.633 -2.957 1.561 1.00 0.00 H new ATOM 0 HG SER A 21 -10.693 -0.413 0.838 1.00 0.00 H new ATOM 276 N ASP A 22 -8.978 0.014 -1.038 1.00 0.00 N ATOM 277 CA ASP A 22 -9.225 1.203 -1.845 1.00 0.00 C ATOM 278 C ASP A 22 -7.933 1.707 -2.481 1.00 0.00 C ATOM 279 O ASP A 22 -6.857 1.161 -2.239 1.00 0.00 O ATOM 280 CB ASP A 22 -9.849 2.306 -0.988 1.00 0.00 C ATOM 281 CG ASP A 22 -11.072 1.828 -0.230 1.00 0.00 C ATOM 282 OD1 ASP A 22 -12.148 1.714 -0.853 1.00 0.00 O ATOM 283 OD2 ASP A 22 -10.953 1.568 0.986 1.00 0.00 O ATOM 0 H ASP A 22 -8.403 0.177 -0.211 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.920 0.934 -2.641 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.107 2.675 -0.280 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.126 3.145 -1.626 1.00 0.00 H new ATOM 288 N ASN A 23 -8.048 2.750 -3.296 1.00 0.00 N ATOM 289 CA ASN A 23 -6.889 3.326 -3.969 1.00 0.00 C ATOM 290 C ASN A 23 -6.189 4.342 -3.072 1.00 0.00 C ATOM 291 O ASN A 23 -4.971 4.303 -2.906 1.00 0.00 O ATOM 292 CB ASN A 23 -7.313 3.992 -5.280 1.00 0.00 C ATOM 293 CG ASN A 23 -8.409 5.021 -5.077 1.00 0.00 C ATOM 294 OD1 ASN A 23 -9.596 4.703 -5.149 1.00 0.00 O ATOM 295 ND2 ASN A 23 -8.014 6.263 -4.823 1.00 0.00 N ATOM 0 H ASN A 23 -8.932 3.214 -3.507 1.00 0.00 H new ATOM 0 HA ASN A 23 -6.190 2.520 -4.189 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.448 4.472 -5.737 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.659 3.229 -5.977 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.706 6.999 -4.678 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.019 6.481 -4.772 1.00 0.00 H new ATOM 302 N ASN A 24 -6.969 5.251 -2.496 1.00 0.00 N ATOM 303 CA ASN A 24 -6.424 6.278 -1.615 1.00 0.00 C ATOM 304 C ASN A 24 -5.299 5.714 -0.752 1.00 0.00 C ATOM 305 O ASN A 24 -4.204 6.273 -0.700 1.00 0.00 O ATOM 306 CB ASN A 24 -7.527 6.852 -0.724 1.00 0.00 C ATOM 307 CG ASN A 24 -7.979 5.872 0.341 1.00 0.00 C ATOM 308 OD1 ASN A 24 -8.269 4.711 0.048 1.00 0.00 O ATOM 309 ND2 ASN A 24 -8.043 6.335 1.583 1.00 0.00 N ATOM 0 H ASN A 24 -7.980 5.297 -2.623 1.00 0.00 H new ATOM 0 HA ASN A 24 -6.016 7.075 -2.236 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -7.167 7.763 -0.246 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -8.380 7.132 -1.342 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.342 5.722 2.341 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.793 7.304 1.779 1.00 0.00 H new ATOM 316 N ARG A 25 -5.578 4.603 -0.078 1.00 0.00 N ATOM 317 CA ARG A 25 -4.591 3.963 0.783 1.00 0.00 C ATOM 318 C ARG A 25 -3.317 3.645 0.006 1.00 0.00 C ATOM 319 O ARG A 25 -2.211 3.947 0.455 1.00 0.00 O ATOM 320 CB ARG A 25 -5.165 2.681 1.389 1.00 0.00 C ATOM 321 CG ARG A 25 -6.245 2.930 2.429 1.00 0.00 C ATOM 322 CD ARG A 25 -6.271 1.831 3.479 1.00 0.00 C ATOM 323 NE ARG A 25 -7.144 0.725 3.093 1.00 0.00 N ATOM 324 CZ ARG A 25 -7.611 -0.176 3.950 1.00 0.00 C ATOM 325 NH1 ARG A 25 -7.291 -0.103 5.234 1.00 0.00 N ATOM 326 NH2 ARG A 25 -8.401 -1.153 3.522 1.00 0.00 N ATOM 0 H ARG A 25 -6.480 4.127 -0.112 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.343 4.657 1.586 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.577 2.064 0.590 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.356 2.112 1.847 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.072 3.892 2.912 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.217 2.990 1.939 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.260 1.456 3.637 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.609 2.245 4.429 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.409 0.640 2.112 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.685 0.647 5.567 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.651 -0.796 5.890 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.650 -1.212 2.535 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.759 -1.845 4.181 1.00 0.00 H new ATOM 340 N LEU A 26 -3.480 3.033 -1.162 1.00 0.00 N ATOM 341 CA LEU A 26 -2.343 2.673 -2.002 1.00 0.00 C ATOM 342 C LEU A 26 -1.561 3.913 -2.421 1.00 0.00 C ATOM 343 O LEU A 26 -0.336 3.957 -2.304 1.00 0.00 O ATOM 344 CB LEU A 26 -2.820 1.914 -3.242 1.00 0.00 C ATOM 345 CG LEU A 26 -1.757 1.622 -4.301 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.955 0.385 -3.926 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.400 1.449 -5.669 1.00 0.00 C ATOM 0 H LEU A 26 -4.388 2.776 -1.549 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.683 2.029 -1.421 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.252 0.967 -2.919 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.621 2.488 -3.709 1.00 0.00 H new ATOM 0 HG LEU A 26 -1.075 2.471 -4.347 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.203 0.193 -4.692 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.463 0.547 -2.967 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.623 -0.473 -3.850 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.628 1.242 -6.410 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.105 0.618 -5.637 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.928 2.363 -5.941 1.00 0.00 H new ATOM 359 N VAL A 27 -2.277 4.921 -2.909 1.00 0.00 N ATOM 360 CA VAL A 27 -1.651 6.165 -3.342 1.00 0.00 C ATOM 361 C VAL A 27 -0.793 6.763 -2.233 1.00 0.00 C ATOM 362 O VAL A 27 0.409 6.967 -2.407 1.00 0.00 O ATOM 363 CB VAL A 27 -2.703 7.201 -3.778 1.00 0.00 C ATOM 364 CG1 VAL A 27 -2.033 8.505 -4.184 1.00 0.00 C ATOM 365 CG2 VAL A 27 -3.553 6.652 -4.914 1.00 0.00 C ATOM 0 H VAL A 27 -3.291 4.901 -3.014 1.00 0.00 H new ATOM 0 HA VAL A 27 -1.018 5.921 -4.195 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.358 7.406 -2.931 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -2.793 9.225 -4.489 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -1.473 8.905 -3.339 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -1.353 8.321 -5.016 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -4.291 7.398 -5.209 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -2.914 6.417 -5.765 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -4.063 5.748 -4.582 1.00 0.00 H new ATOM 375 N GLN A 28 -1.418 7.042 -1.094 1.00 0.00 N ATOM 376 CA GLN A 28 -0.711 7.618 0.044 1.00 0.00 C ATOM 377 C GLN A 28 0.423 6.705 0.499 1.00 0.00 C ATOM 378 O GLN A 28 1.524 7.168 0.801 1.00 0.00 O ATOM 379 CB GLN A 28 -1.679 7.865 1.201 1.00 0.00 C ATOM 380 CG GLN A 28 -2.357 9.224 1.149 1.00 0.00 C ATOM 381 CD GLN A 28 -3.352 9.425 2.275 1.00 0.00 C ATOM 382 OE1 GLN A 28 -3.698 8.482 2.989 1.00 0.00 O ATOM 383 NE2 GLN A 28 -3.817 10.657 2.442 1.00 0.00 N ATOM 0 H GLN A 28 -2.412 6.879 -0.934 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.283 8.570 -0.270 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.443 7.087 1.197 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.137 7.775 2.142 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.599 10.006 1.196 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.869 9.334 0.193 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.503 11.408 1.827 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.488 10.852 3.185 1.00 0.00 H new ATOM 392 N HIS A 29 0.147 5.406 0.546 1.00 0.00 N ATOM 393 CA HIS A 29 1.144 4.427 0.965 1.00 0.00 C ATOM 394 C HIS A 29 2.382 4.499 0.076 1.00 0.00 C ATOM 395 O HIS A 29 3.506 4.588 0.570 1.00 0.00 O ATOM 396 CB HIS A 29 0.554 3.017 0.924 1.00 0.00 C ATOM 397 CG HIS A 29 1.588 1.934 0.963 1.00 0.00 C ATOM 398 ND1 HIS A 29 2.049 1.375 2.136 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.249 1.305 -0.037 1.00 0.00 C ATOM 400 CE1 HIS A 29 2.951 0.451 1.856 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.090 0.388 0.544 1.00 0.00 N ATOM 0 H HIS A 29 -0.759 5.007 0.299 1.00 0.00 H new ATOM 0 HA HIS A 29 1.438 4.660 1.988 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.124 2.891 1.768 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.041 2.907 0.018 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.742 1.634 3.073 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.136 1.490 -1.095 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.484 -0.151 2.577 1.00 0.00 H new ATOM 409 N GLN A 30 2.167 4.459 -1.235 1.00 0.00 N ATOM 410 CA GLN A 30 3.266 4.518 -2.191 1.00 0.00 C ATOM 411 C GLN A 30 4.313 5.538 -1.754 1.00 0.00 C ATOM 412 O GLN A 30 5.477 5.198 -1.544 1.00 0.00 O ATOM 413 CB GLN A 30 2.741 4.874 -3.583 1.00 0.00 C ATOM 414 CG GLN A 30 2.183 3.682 -4.344 1.00 0.00 C ATOM 415 CD GLN A 30 1.869 4.009 -5.791 1.00 0.00 C ATOM 416 OE1 GLN A 30 2.367 4.993 -6.339 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.040 3.184 -6.419 1.00 0.00 N ATOM 0 H GLN A 30 1.242 4.386 -1.659 1.00 0.00 H new ATOM 0 HA GLN A 30 3.735 3.535 -2.228 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.962 5.630 -3.486 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.548 5.320 -4.164 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.902 2.864 -4.308 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.277 3.332 -3.850 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.650 2.380 -5.927 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.793 3.354 -7.394 1.00 0.00 H new ATOM 426 N LYS A 31 3.891 6.791 -1.619 1.00 0.00 N ATOM 427 CA LYS A 31 4.791 7.861 -1.207 1.00 0.00 C ATOM 428 C LYS A 31 5.657 7.422 -0.030 1.00 0.00 C ATOM 429 O LYS A 31 6.850 7.719 0.019 1.00 0.00 O ATOM 430 CB LYS A 31 3.992 9.110 -0.827 1.00 0.00 C ATOM 431 CG LYS A 31 3.100 9.625 -1.944 1.00 0.00 C ATOM 432 CD LYS A 31 2.081 10.625 -1.427 1.00 0.00 C ATOM 433 CE LYS A 31 1.370 11.337 -2.569 1.00 0.00 C ATOM 434 NZ LYS A 31 0.457 12.404 -2.074 1.00 0.00 N ATOM 0 H LYS A 31 2.931 7.090 -1.789 1.00 0.00 H new ATOM 0 HA LYS A 31 5.444 8.096 -2.048 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.376 8.886 0.044 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.685 9.899 -0.534 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.713 10.094 -2.714 1.00 0.00 H new ATOM 0 HG3 LYS A 31 2.584 8.788 -2.414 1.00 0.00 H new ATOM 0 HD2 LYS A 31 1.348 10.111 -0.805 1.00 0.00 H new ATOM 0 HD3 LYS A 31 2.579 11.359 -0.793 1.00 0.00 H new ATOM 0 HE2 LYS A 31 2.109 11.774 -3.241 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.800 10.612 -3.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.008 12.865 -2.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -0.264 11.984 -1.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.004 13.109 -1.541 1.00 0.00 H new ATOM 448 N MET A 32 5.048 6.712 0.914 1.00 0.00 N ATOM 449 CA MET A 32 5.764 6.229 2.088 1.00 0.00 C ATOM 450 C MET A 32 7.114 5.635 1.696 1.00 0.00 C ATOM 451 O MET A 32 8.126 5.880 2.354 1.00 0.00 O ATOM 452 CB MET A 32 4.929 5.182 2.827 1.00 0.00 C ATOM 453 CG MET A 32 5.233 5.101 4.314 1.00 0.00 C ATOM 454 SD MET A 32 4.568 3.610 5.079 1.00 0.00 S ATOM 455 CE MET A 32 4.983 3.897 6.798 1.00 0.00 C ATOM 0 H MET A 32 4.060 6.459 0.888 1.00 0.00 H new ATOM 0 HA MET A 32 5.938 7.077 2.750 1.00 0.00 H new ATOM 0 HB2 MET A 32 3.872 5.411 2.693 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.103 4.205 2.375 1.00 0.00 H new ATOM 0 HG2 MET A 32 6.312 5.130 4.462 1.00 0.00 H new ATOM 0 HG3 MET A 32 4.819 5.977 4.814 1.00 0.00 H new ATOM 0 HE1 MET A 32 4.635 3.058 7.401 1.00 0.00 H new ATOM 0 HE2 MET A 32 6.064 3.994 6.900 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.502 4.814 7.140 1.00 0.00 H new ATOM 465 N HIS A 33 7.121 4.854 0.620 1.00 0.00 N ATOM 466 CA HIS A 33 8.347 4.226 0.141 1.00 0.00 C ATOM 467 C HIS A 33 9.346 5.276 -0.335 1.00 0.00 C ATOM 468 O HIS A 33 10.554 5.132 -0.143 1.00 0.00 O ATOM 469 CB HIS A 33 8.035 3.251 -0.995 1.00 0.00 C ATOM 470 CG HIS A 33 7.343 2.003 -0.541 1.00 0.00 C ATOM 471 ND1 HIS A 33 7.829 1.199 0.469 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.195 1.423 -0.963 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.010 0.177 0.647 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.011 0.290 -0.209 1.00 0.00 N ATOM 0 H HIS A 33 6.293 4.641 0.064 1.00 0.00 H new ATOM 0 HA HIS A 33 8.792 3.676 0.970 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.411 3.754 -1.733 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.965 2.980 -1.495 1.00 0.00 H new ATOM 0 HD1 HIS A 33 8.686 1.367 0.996 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.545 1.784 -1.746 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.136 -0.616 1.370 1.00 0.00 H new