USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 202 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 15 CYS SG : rot -169:sc= -1.03 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.706 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= -1.02 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.79! K(o=-6.1!,f=-9.7) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -0.593 K(o=-6.1,f=-9!) USER MOD Single : A 11 LYS NZ :NH3+ -155:sc= -0.181 (180deg=-0.347) USER MOD Single : A 14 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0205) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0.00887 USER MOD Single : A 23 ASN : amide:sc= -0.284 K(o=-0.28,f=-1.3) USER MOD Single : A 24 GLN : amide:sc=-0.00486 X(o=-0.0049,f=-0.44) USER MOD Single : A 27 HIS : no HD1:sc= -0.25 X(o=-0.25,f=-0.0038) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.484 X(o=-0.48,f=-0.0095) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -2.641 -9.513 1.166 1.00 0.00 N ATOM 103 CA LYS A 11 -3.379 -8.257 1.223 1.00 0.00 C ATOM 104 C LYS A 11 -4.159 -8.025 -0.067 1.00 0.00 C ATOM 105 O LYS A 11 -3.722 -8.389 -1.159 1.00 0.00 O ATOM 106 CB LYS A 11 -2.421 -7.090 1.470 1.00 0.00 C ATOM 107 CG LYS A 11 -1.987 -6.955 2.919 1.00 0.00 C ATOM 108 CD LYS A 11 -0.594 -6.358 3.031 1.00 0.00 C ATOM 109 CE LYS A 11 -0.037 -6.502 4.439 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.600 -5.481 5.365 1.00 0.00 N ATOM 0 HA LYS A 11 -4.088 -8.318 2.049 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.537 -7.218 0.845 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.902 -6.164 1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.697 -6.326 3.455 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.004 -7.934 3.397 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.072 -6.851 2.323 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.626 -5.303 2.757 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.261 -7.499 4.818 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.049 -6.408 4.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.064 -5.320 6.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.750 -4.590 4.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.508 -5.819 5.744 1.00 0.00 H new ATOM 124 N PRO A 12 -5.341 -7.404 0.058 1.00 0.00 N ATOM 125 CA PRO A 12 -6.205 -7.107 -1.088 1.00 0.00 C ATOM 126 C PRO A 12 -5.621 -6.025 -1.990 1.00 0.00 C ATOM 127 O PRO A 12 -6.044 -5.861 -3.134 1.00 0.00 O ATOM 128 CB PRO A 12 -7.502 -6.619 -0.438 1.00 0.00 C ATOM 129 CG PRO A 12 -7.084 -6.090 0.891 1.00 0.00 C ATOM 130 CD PRO A 12 -5.924 -6.942 1.329 1.00 0.00 C ATOM 0 HA PRO A 12 -6.336 -7.975 -1.734 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.980 -5.846 -1.040 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.222 -7.431 -0.332 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.794 -5.042 0.820 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.903 -6.146 1.609 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.205 -6.371 1.917 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.250 -7.777 1.949 1.00 0.00 H new ATOM 138 N PHE A 13 -4.646 -5.289 -1.467 1.00 0.00 N ATOM 139 CA PHE A 13 -4.004 -4.221 -2.225 1.00 0.00 C ATOM 140 C PHE A 13 -2.495 -4.440 -2.301 1.00 0.00 C ATOM 141 O PHE A 13 -1.889 -4.991 -1.383 1.00 0.00 O ATOM 142 CB PHE A 13 -4.302 -2.863 -1.588 1.00 0.00 C ATOM 143 CG PHE A 13 -5.689 -2.759 -1.020 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.798 -2.994 -1.817 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.884 -2.426 0.310 1.00 0.00 C ATOM 146 CE1 PHE A 13 -8.075 -2.900 -1.298 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.159 -2.331 0.835 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.256 -2.567 0.030 1.00 0.00 C ATOM 0 H PHE A 13 -4.283 -5.412 -0.522 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.408 -4.235 -3.237 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.578 -2.676 -0.795 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.165 -2.082 -2.336 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.662 -3.254 -2.856 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.030 -2.238 0.944 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.931 -3.087 -1.930 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.297 -2.072 1.874 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.253 -2.491 0.438 1.00 0.00 H new ATOM 158 N LYS A 14 -1.895 -4.003 -3.403 1.00 0.00 N ATOM 159 CA LYS A 14 -0.458 -4.149 -3.601 1.00 0.00 C ATOM 160 C LYS A 14 0.074 -3.071 -4.541 1.00 0.00 C ATOM 161 O LYS A 14 -0.575 -2.717 -5.526 1.00 0.00 O ATOM 162 CB LYS A 14 -0.138 -5.535 -4.164 1.00 0.00 C ATOM 163 CG LYS A 14 1.347 -5.780 -4.371 1.00 0.00 C ATOM 164 CD LYS A 14 1.621 -7.210 -4.804 1.00 0.00 C ATOM 165 CE LYS A 14 3.004 -7.669 -4.367 1.00 0.00 C ATOM 166 NZ LYS A 14 3.049 -7.985 -2.912 1.00 0.00 N ATOM 0 H LYS A 14 -2.382 -3.545 -4.173 1.00 0.00 H new ATOM 0 HA LYS A 14 0.030 -4.036 -2.633 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.532 -6.293 -3.487 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.654 -5.659 -5.116 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.729 -5.091 -5.125 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.884 -5.570 -3.446 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.866 -7.871 -4.379 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.537 -7.286 -5.888 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.292 -8.551 -4.939 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.733 -6.891 -4.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.950 -8.452 -2.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.967 -7.105 -2.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.261 -8.619 -2.670 1.00 0.00 H new ATOM 180 N CYS A 15 1.258 -2.555 -4.232 1.00 0.00 N ATOM 181 CA CYS A 15 1.878 -1.519 -5.050 1.00 0.00 C ATOM 182 C CYS A 15 2.567 -2.127 -6.268 1.00 0.00 C ATOM 183 O CYS A 15 3.591 -2.798 -6.145 1.00 0.00 O ATOM 184 CB CYS A 15 2.890 -0.724 -4.222 1.00 0.00 C ATOM 185 SG CYS A 15 3.751 0.583 -5.154 1.00 0.00 S ATOM 0 H CYS A 15 1.808 -2.837 -3.421 1.00 0.00 H new ATOM 0 HA CYS A 15 1.093 -0.847 -5.397 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.375 -0.272 -3.375 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.630 -1.412 -3.814 1.00 0.00 H new ATOM 0 HG CYS A 15 4.746 1.035 -4.449 1.00 0.00 H new ATOM 190 N GLY A 16 1.997 -1.887 -7.445 1.00 0.00 N ATOM 191 CA GLY A 16 2.569 -2.417 -8.669 1.00 0.00 C ATOM 192 C GLY A 16 3.728 -1.583 -9.176 1.00 0.00 C ATOM 193 O GLY A 16 3.837 -1.324 -10.374 1.00 0.00 O ATOM 0 H GLY A 16 1.149 -1.335 -7.573 1.00 0.00 H new ATOM 0 HA2 GLY A 16 2.909 -3.438 -8.495 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.797 -2.464 -9.437 1.00 0.00 H new ATOM 197 N GLU A 17 4.595 -1.159 -8.261 1.00 0.00 N ATOM 198 CA GLU A 17 5.750 -0.347 -8.624 1.00 0.00 C ATOM 199 C GLU A 17 7.018 -0.875 -7.958 1.00 0.00 C ATOM 200 O GLU A 17 8.027 -1.116 -8.621 1.00 0.00 O ATOM 201 CB GLU A 17 5.521 1.112 -8.224 1.00 0.00 C ATOM 202 CG GLU A 17 4.372 1.774 -8.967 1.00 0.00 C ATOM 203 CD GLU A 17 4.816 2.436 -10.257 1.00 0.00 C ATOM 204 OE1 GLU A 17 6.001 2.818 -10.351 1.00 0.00 O ATOM 205 OE2 GLU A 17 3.978 2.571 -11.172 1.00 0.00 O ATOM 0 H GLU A 17 4.519 -1.364 -7.265 1.00 0.00 H new ATOM 0 HA GLU A 17 5.877 -0.405 -9.705 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.325 1.160 -7.153 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.435 1.678 -8.407 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.610 1.027 -9.190 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.908 2.520 -8.321 1.00 0.00 H new ATOM 212 N CYS A 18 6.958 -1.052 -6.642 1.00 0.00 N ATOM 213 CA CYS A 18 8.099 -1.550 -5.884 1.00 0.00 C ATOM 214 C CYS A 18 7.826 -2.953 -5.350 1.00 0.00 C ATOM 215 O CYS A 18 8.695 -3.823 -5.388 1.00 0.00 O ATOM 216 CB CYS A 18 8.420 -0.605 -4.725 1.00 0.00 C ATOM 217 SG CYS A 18 7.135 -0.546 -3.435 1.00 0.00 S ATOM 0 H CYS A 18 6.130 -0.858 -6.078 1.00 0.00 H new ATOM 0 HA CYS A 18 8.957 -1.596 -6.555 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.362 -0.912 -4.270 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.569 0.400 -5.120 1.00 0.00 H new ATOM 0 HG CYS A 18 7.498 0.279 -2.498 1.00 0.00 H new ATOM 222 N GLY A 19 6.612 -3.165 -4.852 1.00 0.00 N ATOM 223 CA GLY A 19 6.246 -4.464 -4.317 1.00 0.00 C ATOM 224 C GLY A 19 5.777 -4.386 -2.877 1.00 0.00 C ATOM 225 O GLY A 19 5.853 -5.368 -2.138 1.00 0.00 O ATOM 0 H GLY A 19 5.875 -2.461 -4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.456 -4.897 -4.930 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.103 -5.135 -4.381 1.00 0.00 H new ATOM 229 N LYS A 20 5.292 -3.216 -2.477 1.00 0.00 N ATOM 230 CA LYS A 20 4.808 -3.013 -1.116 1.00 0.00 C ATOM 231 C LYS A 20 3.293 -3.175 -1.047 1.00 0.00 C ATOM 232 O LYS A 20 2.553 -2.496 -1.758 1.00 0.00 O ATOM 233 CB LYS A 20 5.206 -1.623 -0.614 1.00 0.00 C ATOM 234 CG LYS A 20 6.599 -1.570 -0.010 1.00 0.00 C ATOM 235 CD LYS A 20 6.733 -0.429 0.984 1.00 0.00 C ATOM 236 CE LYS A 20 8.017 -0.541 1.792 1.00 0.00 C ATOM 237 NZ LYS A 20 7.822 -1.334 3.037 1.00 0.00 N ATOM 0 H LYS A 20 5.223 -2.393 -3.076 1.00 0.00 H new ATOM 0 HA LYS A 20 5.266 -3.769 -0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.151 -0.917 -1.443 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.483 -1.295 0.132 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.817 -2.515 0.488 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.336 -1.451 -0.804 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.719 0.522 0.452 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.876 -0.430 1.658 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.790 -1.008 1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.372 0.457 2.049 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.720 -1.387 3.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.102 -0.876 3.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.507 -2.294 2.791 1.00 0.00 H new ATOM 251 N SER A 21 2.839 -4.079 -0.185 1.00 0.00 N ATOM 252 CA SER A 21 1.412 -4.332 -0.025 1.00 0.00 C ATOM 253 C SER A 21 0.898 -3.737 1.283 1.00 0.00 C ATOM 254 O SER A 21 1.666 -3.508 2.218 1.00 0.00 O ATOM 255 CB SER A 21 1.132 -5.836 -0.058 1.00 0.00 C ATOM 256 OG SER A 21 2.134 -6.557 0.637 1.00 0.00 O ATOM 0 H SER A 21 3.438 -4.648 0.413 1.00 0.00 H new ATOM 0 HA SER A 21 0.889 -3.854 -0.853 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.159 -6.038 0.389 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.085 -6.178 -1.092 1.00 0.00 H new ATOM 0 HG SER A 21 1.931 -7.515 0.603 1.00 0.00 H new ATOM 262 N TYR A 22 -0.406 -3.489 1.341 1.00 0.00 N ATOM 263 CA TYR A 22 -1.023 -2.919 2.532 1.00 0.00 C ATOM 264 C TYR A 22 -2.407 -3.516 2.767 1.00 0.00 C ATOM 265 O TYR A 22 -3.074 -3.955 1.831 1.00 0.00 O ATOM 266 CB TYR A 22 -1.128 -1.398 2.399 1.00 0.00 C ATOM 267 CG TYR A 22 0.211 -0.709 2.265 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.909 -0.730 1.064 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.777 -0.034 3.340 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.133 -0.102 0.938 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.000 0.598 3.223 1.00 0.00 C ATOM 272 CZ TYR A 22 2.674 0.560 2.020 1.00 0.00 C ATOM 273 OH TYR A 22 3.893 1.189 1.898 1.00 0.00 O ATOM 0 H TYR A 22 -1.056 -3.674 0.577 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.393 -3.160 3.388 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.739 -1.159 1.529 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.646 -1.000 3.271 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.487 -1.246 0.214 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.252 -0.003 4.283 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.663 -0.129 -0.003 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.426 1.119 4.068 1.00 0.00 H new ATOM 0 HH TYR A 22 4.131 1.609 2.751 1.00 0.00 H new ATOM 283 N ASN A 23 -2.833 -3.528 4.027 1.00 0.00 N ATOM 284 CA ASN A 23 -4.137 -4.071 4.387 1.00 0.00 C ATOM 285 C ASN A 23 -5.251 -3.088 4.040 1.00 0.00 C ATOM 286 O ASN A 23 -6.378 -3.488 3.753 1.00 0.00 O ATOM 287 CB ASN A 23 -4.180 -4.401 5.881 1.00 0.00 C ATOM 288 CG ASN A 23 -4.659 -3.231 6.718 1.00 0.00 C ATOM 289 OD1 ASN A 23 -5.801 -3.209 7.177 1.00 0.00 O ATOM 290 ND2 ASN A 23 -3.786 -2.251 6.920 1.00 0.00 N ATOM 0 H ASN A 23 -2.294 -3.168 4.814 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.293 -4.985 3.814 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.839 -5.254 6.043 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.186 -4.699 6.213 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.052 -1.438 7.475 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.850 -2.312 6.520 1.00 0.00 H new ATOM 297 N GLN A 24 -4.925 -1.799 4.069 1.00 0.00 N ATOM 298 CA GLN A 24 -5.898 -0.759 3.757 1.00 0.00 C ATOM 299 C GLN A 24 -5.537 -0.048 2.457 1.00 0.00 C ATOM 300 O GLN A 24 -4.366 0.220 2.190 1.00 0.00 O ATOM 301 CB GLN A 24 -5.977 0.254 4.901 1.00 0.00 C ATOM 302 CG GLN A 24 -6.859 -0.199 6.054 1.00 0.00 C ATOM 303 CD GLN A 24 -7.361 0.959 6.894 1.00 0.00 C ATOM 304 OE1 GLN A 24 -7.895 1.937 6.368 1.00 0.00 O ATOM 305 NE2 GLN A 24 -7.194 0.856 8.207 1.00 0.00 N ATOM 0 H GLN A 24 -3.996 -1.451 4.305 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.872 -1.233 3.632 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.972 0.445 5.277 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.357 1.199 4.513 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.711 -0.753 5.659 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.298 -0.886 6.687 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.747 0.028 8.601 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.513 1.605 8.822 1.00 0.00 H new ATOM 314 N ARG A 25 -6.551 0.254 1.653 1.00 0.00 N ATOM 315 CA ARG A 25 -6.340 0.933 0.380 1.00 0.00 C ATOM 316 C ARG A 25 -5.764 2.329 0.597 1.00 0.00 C ATOM 317 O ARG A 25 -4.894 2.776 -0.151 1.00 0.00 O ATOM 318 CB ARG A 25 -7.655 1.027 -0.396 1.00 0.00 C ATOM 319 CG ARG A 25 -8.774 1.702 0.381 1.00 0.00 C ATOM 320 CD ARG A 25 -10.091 1.647 -0.378 1.00 0.00 C ATOM 321 NE ARG A 25 -11.202 2.163 0.417 1.00 0.00 N ATOM 322 CZ ARG A 25 -11.507 3.453 0.504 1.00 0.00 C ATOM 323 NH1 ARG A 25 -10.787 4.353 -0.152 1.00 0.00 N ATOM 324 NH2 ARG A 25 -12.533 3.845 1.248 1.00 0.00 N ATOM 0 H ARG A 25 -7.526 0.039 1.860 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.625 0.350 -0.200 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.483 1.578 -1.321 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.974 0.023 -0.677 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.890 1.216 1.350 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.508 2.741 0.576 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.004 2.225 -1.298 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.300 0.617 -0.668 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.775 1.496 0.934 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.997 4.055 -0.725 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.023 5.343 -0.084 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.089 3.156 1.754 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.766 4.836 1.314 1.00 0.00 H new ATOM 338 N VAL A 26 -6.256 3.013 1.624 1.00 0.00 N ATOM 339 CA VAL A 26 -5.790 4.358 1.940 1.00 0.00 C ATOM 340 C VAL A 26 -4.324 4.349 2.356 1.00 0.00 C ATOM 341 O VAL A 26 -3.598 5.319 2.136 1.00 0.00 O ATOM 342 CB VAL A 26 -6.628 4.992 3.067 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.585 4.125 4.317 1.00 0.00 C ATOM 344 CG2 VAL A 26 -6.136 6.400 3.368 1.00 0.00 C ATOM 0 H VAL A 26 -6.977 2.658 2.252 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.903 4.953 1.034 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.664 5.057 2.734 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.182 4.589 5.102 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.988 3.138 4.089 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.554 4.026 4.656 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -6.739 6.833 4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.093 6.362 3.681 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.224 7.015 2.473 1.00 0.00 H new ATOM 354 N HIS A 27 -3.892 3.245 2.958 1.00 0.00 N ATOM 355 CA HIS A 27 -2.510 3.108 3.404 1.00 0.00 C ATOM 356 C HIS A 27 -1.574 2.902 2.217 1.00 0.00 C ATOM 357 O HIS A 27 -0.366 3.119 2.321 1.00 0.00 O ATOM 358 CB HIS A 27 -2.381 1.937 4.380 1.00 0.00 C ATOM 359 CG HIS A 27 -2.587 2.325 5.811 1.00 0.00 C ATOM 360 ND1 HIS A 27 -1.578 2.299 6.751 1.00 0.00 N ATOM 361 CD2 HIS A 27 -3.695 2.751 6.462 1.00 0.00 C ATOM 362 CE1 HIS A 27 -2.057 2.691 7.918 1.00 0.00 C ATOM 363 NE2 HIS A 27 -3.339 2.971 7.770 1.00 0.00 N ATOM 0 H HIS A 27 -4.479 2.433 3.148 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.225 4.029 3.913 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.107 1.170 4.112 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.392 1.492 4.272 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.676 2.892 6.033 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.495 2.769 8.837 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.963 3.298 8.507 1.00 0.00 H new ATOM 371 N LEU A 28 -2.139 2.483 1.090 1.00 0.00 N ATOM 372 CA LEU A 28 -1.355 2.248 -0.117 1.00 0.00 C ATOM 373 C LEU A 28 -1.200 3.532 -0.925 1.00 0.00 C ATOM 374 O LEU A 28 -0.085 3.957 -1.229 1.00 0.00 O ATOM 375 CB LEU A 28 -2.016 1.168 -0.976 1.00 0.00 C ATOM 376 CG LEU A 28 -1.458 1.000 -2.389 1.00 0.00 C ATOM 377 CD1 LEU A 28 0.010 0.608 -2.341 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.263 -0.036 -3.161 1.00 0.00 C ATOM 0 H LEU A 28 -3.137 2.299 0.987 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.364 1.909 0.184 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.928 0.214 -0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.080 1.393 -1.051 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.541 1.956 -2.907 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.389 0.493 -3.356 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.577 1.384 -1.827 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.117 -0.335 -1.805 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.851 -0.142 -4.165 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.213 -0.995 -2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.302 0.286 -3.227 1.00 0.00 H new ATOM 390 N THR A 29 -2.327 4.148 -1.269 1.00 0.00 N ATOM 391 CA THR A 29 -2.317 5.385 -2.040 1.00 0.00 C ATOM 392 C THR A 29 -1.330 6.389 -1.457 1.00 0.00 C ATOM 393 O THR A 29 -0.737 7.184 -2.185 1.00 0.00 O ATOM 394 CB THR A 29 -3.716 6.027 -2.091 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.838 6.846 -3.259 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.971 6.866 -0.848 1.00 0.00 C ATOM 0 H THR A 29 -3.258 3.810 -1.026 1.00 0.00 H new ATOM 0 HA THR A 29 -2.009 5.123 -3.052 1.00 0.00 H new ATOM 0 HB THR A 29 -4.457 5.228 -2.130 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.731 7.249 -3.284 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.965 7.310 -0.906 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.907 6.233 0.037 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.224 7.657 -0.783 1.00 0.00 H new ATOM 404 N GLN A 30 -1.159 6.347 -0.139 1.00 0.00 N ATOM 405 CA GLN A 30 -0.243 7.254 0.541 1.00 0.00 C ATOM 406 C GLN A 30 1.206 6.841 0.308 1.00 0.00 C ATOM 407 O GLN A 30 2.090 7.687 0.170 1.00 0.00 O ATOM 408 CB GLN A 30 -0.542 7.285 2.041 1.00 0.00 C ATOM 409 CG GLN A 30 -1.686 8.214 2.414 1.00 0.00 C ATOM 410 CD GLN A 30 -1.826 8.394 3.913 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.888 8.817 4.590 1.00 0.00 O ATOM 412 NE2 GLN A 30 -3.001 8.073 4.441 1.00 0.00 N ATOM 0 H GLN A 30 -1.643 5.695 0.478 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.388 8.252 0.128 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.780 6.276 2.376 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.356 7.595 2.576 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.526 9.186 1.948 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.618 7.817 2.011 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.751 7.726 3.843 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.154 8.173 5.445 1.00 0.00 H new ATOM 421 N HIS A 31 1.444 5.534 0.266 1.00 0.00 N ATOM 422 CA HIS A 31 2.787 5.007 0.049 1.00 0.00 C ATOM 423 C HIS A 31 3.267 5.309 -1.367 1.00 0.00 C ATOM 424 O HIS A 31 4.397 5.754 -1.568 1.00 0.00 O ATOM 425 CB HIS A 31 2.813 3.499 0.299 1.00 0.00 C ATOM 426 CG HIS A 31 3.884 2.784 -0.467 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.230 2.971 -0.232 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.801 1.876 -1.467 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.928 2.211 -1.056 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.085 1.535 -1.815 1.00 0.00 N ATOM 0 H HIS A 31 0.724 4.820 0.379 1.00 0.00 H new ATOM 0 HA HIS A 31 3.460 5.495 0.753 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.957 3.318 1.364 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.844 3.078 0.032 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.894 1.491 -1.909 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.005 2.152 -1.101 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.345 0.868 -2.542 1.00 0.00 H new ATOM 438 N GLN A 32 2.401 5.064 -2.345 1.00 0.00 N ATOM 439 CA GLN A 32 2.738 5.308 -3.743 1.00 0.00 C ATOM 440 C GLN A 32 3.401 6.671 -3.912 1.00 0.00 C ATOM 441 O GLN A 32 4.132 6.901 -4.876 1.00 0.00 O ATOM 442 CB GLN A 32 1.483 5.226 -4.614 1.00 0.00 C ATOM 443 CG GLN A 32 0.890 3.829 -4.696 1.00 0.00 C ATOM 444 CD GLN A 32 -0.343 3.769 -5.576 1.00 0.00 C ATOM 445 OE1 GLN A 32 -0.807 4.790 -6.084 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.880 2.569 -5.762 1.00 0.00 N ATOM 0 H GLN A 32 1.461 4.697 -2.195 1.00 0.00 H new ATOM 0 HA GLN A 32 3.442 4.539 -4.061 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.731 5.908 -4.218 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.726 5.568 -5.620 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.642 3.141 -5.083 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.633 3.488 -3.693 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.462 1.749 -5.321 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.710 2.467 -6.346 1.00 0.00 H new ATOM 455 N ARG A 33 3.140 7.572 -2.971 1.00 0.00 N ATOM 456 CA ARG A 33 3.710 8.913 -3.017 1.00 0.00 C ATOM 457 C ARG A 33 5.235 8.854 -3.053 1.00 0.00 C ATOM 458 O ARG A 33 5.877 9.581 -3.812 1.00 0.00 O ATOM 459 CB ARG A 33 3.249 9.729 -1.808 1.00 0.00 C ATOM 460 CG ARG A 33 1.789 10.146 -1.876 1.00 0.00 C ATOM 461 CD ARG A 33 1.383 10.953 -0.653 1.00 0.00 C ATOM 462 NE ARG A 33 2.132 12.202 -0.547 1.00 0.00 N ATOM 463 CZ ARG A 33 1.909 13.260 -1.318 1.00 0.00 C ATOM 464 NH1 ARG A 33 0.963 13.221 -2.246 1.00 0.00 N ATOM 465 NH2 ARG A 33 2.633 14.361 -1.161 1.00 0.00 N ATOM 0 H ARG A 33 2.537 7.398 -2.167 1.00 0.00 H new ATOM 0 HA ARG A 33 3.360 9.398 -3.928 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.409 9.143 -0.903 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.869 10.621 -1.724 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.620 10.737 -2.776 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.159 9.260 -1.954 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.317 11.173 -0.702 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.545 10.356 0.245 1.00 0.00 H new ATOM 0 HE ARG A 33 2.867 12.265 0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.404 12.377 -2.369 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.794 14.035 -2.837 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.361 14.395 -0.448 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.461 15.173 -1.754 1.00 0.00 H new ATOM 479 N VAL A 34 5.808 7.985 -2.227 1.00 0.00 N ATOM 480 CA VAL A 34 7.257 7.831 -2.164 1.00 0.00 C ATOM 481 C VAL A 34 7.853 7.673 -3.558 1.00 0.00 C ATOM 482 O VAL A 34 9.017 8.002 -3.788 1.00 0.00 O ATOM 483 CB VAL A 34 7.655 6.616 -1.306 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.014 6.701 0.071 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.269 5.321 -2.004 1.00 0.00 C ATOM 0 H VAL A 34 5.291 7.377 -1.592 1.00 0.00 H new ATOM 0 HA VAL A 34 7.653 8.736 -1.703 1.00 0.00 H new ATOM 0 HB VAL A 34 8.737 6.624 -1.177 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.307 5.834 0.663 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.346 7.611 0.571 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.929 6.720 -0.033 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.558 4.473 -1.383 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.191 5.302 -2.166 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.781 5.259 -2.964 1.00 0.00 H new ATOM 495 N HIS A 35 7.048 7.166 -4.487 1.00 0.00 N ATOM 496 CA HIS A 35 7.496 6.964 -5.860 1.00 0.00 C ATOM 497 C HIS A 35 7.342 8.245 -6.675 1.00 0.00 C ATOM 498 O HIS A 35 7.228 8.204 -7.901 1.00 0.00 O ATOM 499 CB HIS A 35 6.706 5.831 -6.515 1.00 0.00 C ATOM 500 CG HIS A 35 6.754 4.546 -5.748 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.891 4.090 -5.114 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.797 3.618 -5.513 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.631 2.937 -4.524 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.367 2.629 -4.751 1.00 0.00 N ATOM 0 H HIS A 35 6.082 6.888 -4.313 1.00 0.00 H new ATOM 0 HA HIS A 35 8.552 6.694 -5.836 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.667 6.140 -6.625 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.096 5.660 -7.519 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.792 4.568 -5.103 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.775 3.650 -5.861 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.333 2.347 -3.953 1.00 0.00 H new