USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=7 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 168:sc= 0.226 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= -1.52 USER MOD Set 1.3: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 1.4: A 31 HIS : no HE2:sc= -2.25! X(o=-7.9!,f=-7.5) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -4.34! C(o=-7.9!,f=-8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot -160:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0266 X(o=-0.027,f=-0.47) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 27 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.065) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 32 GLN : amide:sc= -0.0954 K(o=-0.095,f=-1.4!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.157 -9.651 0.628 1.00 0.00 N ATOM 103 CA LYS A 11 -3.716 -8.325 0.860 1.00 0.00 C ATOM 104 C LYS A 11 -4.555 -7.873 -0.331 1.00 0.00 C ATOM 105 O LYS A 11 -4.238 -8.153 -1.487 1.00 0.00 O ATOM 106 CB LYS A 11 -2.595 -7.315 1.120 1.00 0.00 C ATOM 107 CG LYS A 11 -1.768 -7.630 2.354 1.00 0.00 C ATOM 108 CD LYS A 11 -0.781 -8.755 2.092 1.00 0.00 C ATOM 109 CE LYS A 11 0.276 -8.835 3.183 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.272 -9.409 4.444 1.00 0.00 N ATOM 0 HA LYS A 11 -4.360 -8.378 1.738 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.938 -7.282 0.251 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.030 -6.321 1.228 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.228 -6.737 2.669 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.429 -7.909 3.175 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.316 -9.703 2.032 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.298 -8.600 1.127 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.109 -9.447 2.837 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.672 -7.839 3.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.478 -9.447 5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -1.051 -8.812 4.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.627 -10.370 4.263 1.00 0.00 H new ATOM 124 N PRO A 12 -5.651 -7.155 -0.045 1.00 0.00 N ATOM 125 CA PRO A 12 -6.558 -6.647 -1.079 1.00 0.00 C ATOM 126 C PRO A 12 -5.926 -5.534 -1.908 1.00 0.00 C ATOM 127 O PRO A 12 -6.485 -5.103 -2.916 1.00 0.00 O ATOM 128 CB PRO A 12 -7.745 -6.108 -0.277 1.00 0.00 C ATOM 129 CG PRO A 12 -7.179 -5.777 1.061 1.00 0.00 C ATOM 130 CD PRO A 12 -6.090 -6.783 1.311 1.00 0.00 C ATOM 0 HA PRO A 12 -6.828 -7.419 -1.799 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.177 -5.228 -0.753 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.539 -6.850 -0.198 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.783 -4.762 1.077 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.946 -5.832 1.834 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.274 -6.356 1.894 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.460 -7.646 1.865 1.00 0.00 H new ATOM 138 N PHE A 13 -4.756 -5.073 -1.477 1.00 0.00 N ATOM 139 CA PHE A 13 -4.048 -4.009 -2.179 1.00 0.00 C ATOM 140 C PHE A 13 -2.555 -4.312 -2.262 1.00 0.00 C ATOM 141 O PHE A 13 -1.996 -4.980 -1.393 1.00 0.00 O ATOM 142 CB PHE A 13 -4.269 -2.668 -1.475 1.00 0.00 C ATOM 143 CG PHE A 13 -5.667 -2.487 -0.956 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.740 -2.413 -1.829 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.908 -2.391 0.405 1.00 0.00 C ATOM 146 CE1 PHE A 13 -8.028 -2.247 -1.355 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.194 -2.225 0.885 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.255 -2.152 0.004 1.00 0.00 C ATOM 0 H PHE A 13 -4.278 -5.420 -0.645 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.446 -3.949 -3.192 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.568 -2.583 -0.645 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.040 -1.860 -2.170 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.568 -2.486 -2.893 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.082 -2.446 1.099 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.856 -2.192 -2.047 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.369 -2.152 1.948 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.260 -2.021 0.377 1.00 0.00 H new ATOM 158 N LYS A 14 -1.915 -3.816 -3.316 1.00 0.00 N ATOM 159 CA LYS A 14 -0.487 -4.032 -3.515 1.00 0.00 C ATOM 160 C LYS A 14 0.121 -2.913 -4.356 1.00 0.00 C ATOM 161 O LYS A 14 -0.544 -2.342 -5.221 1.00 0.00 O ATOM 162 CB LYS A 14 -0.243 -5.383 -4.192 1.00 0.00 C ATOM 163 CG LYS A 14 1.226 -5.753 -4.300 1.00 0.00 C ATOM 164 CD LYS A 14 1.491 -6.637 -5.507 1.00 0.00 C ATOM 165 CE LYS A 14 2.948 -6.570 -5.938 1.00 0.00 C ATOM 166 NZ LYS A 14 3.825 -7.386 -5.054 1.00 0.00 N ATOM 0 H LYS A 14 -2.363 -3.262 -4.046 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.006 -4.031 -2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.764 -6.160 -3.632 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.678 -5.363 -5.191 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.826 -4.846 -4.373 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.540 -6.270 -3.393 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.228 -7.668 -5.269 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.851 -6.327 -6.334 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.039 -6.922 -6.966 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.283 -5.533 -5.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.810 -7.314 -5.380 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.757 -7.034 -4.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.521 -8.380 -5.086 1.00 0.00 H new ATOM 180 N CYS A 15 1.387 -2.606 -4.097 1.00 0.00 N ATOM 181 CA CYS A 15 2.085 -1.557 -4.830 1.00 0.00 C ATOM 182 C CYS A 15 2.812 -2.131 -6.043 1.00 0.00 C ATOM 183 O CYS A 15 3.666 -3.007 -5.911 1.00 0.00 O ATOM 184 CB CYS A 15 3.082 -0.843 -3.916 1.00 0.00 C ATOM 185 SG CYS A 15 4.225 0.274 -4.790 1.00 0.00 S ATOM 0 H CYS A 15 1.951 -3.069 -3.384 1.00 0.00 H new ATOM 0 HA CYS A 15 1.343 -0.839 -5.179 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.530 -0.270 -3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.663 -1.591 -3.376 1.00 0.00 H new ATOM 0 HG CYS A 15 4.853 1.015 -3.926 1.00 0.00 H new ATOM 190 N GLY A 16 2.465 -1.632 -7.226 1.00 0.00 N ATOM 191 CA GLY A 16 3.093 -2.107 -8.444 1.00 0.00 C ATOM 192 C GLY A 16 4.267 -1.245 -8.866 1.00 0.00 C ATOM 193 O GLY A 16 4.484 -1.021 -10.056 1.00 0.00 O ATOM 0 H GLY A 16 1.760 -0.907 -7.362 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.433 -3.132 -8.298 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.355 -2.127 -9.246 1.00 0.00 H new ATOM 197 N GLU A 17 5.024 -0.759 -7.887 1.00 0.00 N ATOM 198 CA GLU A 17 6.180 0.085 -8.164 1.00 0.00 C ATOM 199 C GLU A 17 7.433 -0.469 -7.491 1.00 0.00 C ATOM 200 O GLU A 17 8.502 -0.530 -8.098 1.00 0.00 O ATOM 201 CB GLU A 17 5.921 1.515 -7.685 1.00 0.00 C ATOM 202 CG GLU A 17 4.655 2.129 -8.258 1.00 0.00 C ATOM 203 CD GLU A 17 4.899 2.851 -9.569 1.00 0.00 C ATOM 204 OE1 GLU A 17 5.483 3.954 -9.540 1.00 0.00 O ATOM 205 OE2 GLU A 17 4.504 2.312 -10.625 1.00 0.00 O ATOM 0 H GLU A 17 4.858 -0.935 -6.896 1.00 0.00 H new ATOM 0 HA GLU A 17 6.341 0.093 -9.242 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.856 1.519 -6.597 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.772 2.140 -7.956 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.913 1.346 -8.412 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.235 2.828 -7.535 1.00 0.00 H new ATOM 212 N CYS A 18 7.292 -0.871 -6.232 1.00 0.00 N ATOM 213 CA CYS A 18 8.410 -1.420 -5.475 1.00 0.00 C ATOM 214 C CYS A 18 8.108 -2.842 -5.010 1.00 0.00 C ATOM 215 O CYS A 18 8.978 -3.711 -5.029 1.00 0.00 O ATOM 216 CB CYS A 18 8.720 -0.532 -4.267 1.00 0.00 C ATOM 217 SG CYS A 18 7.462 -0.602 -2.952 1.00 0.00 S ATOM 0 H CYS A 18 6.414 -0.827 -5.715 1.00 0.00 H new ATOM 0 HA CYS A 18 9.280 -1.449 -6.131 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.683 -0.827 -3.850 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.821 0.500 -4.604 1.00 0.00 H new ATOM 0 HG CYS A 18 6.296 -0.318 -3.451 1.00 0.00 H new ATOM 222 N GLY A 19 6.865 -3.071 -4.595 1.00 0.00 N ATOM 223 CA GLY A 19 6.469 -4.388 -4.132 1.00 0.00 C ATOM 224 C GLY A 19 5.990 -4.377 -2.694 1.00 0.00 C ATOM 225 O GLY A 19 6.159 -5.357 -1.967 1.00 0.00 O ATOM 0 H GLY A 19 6.126 -2.368 -4.571 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.675 -4.772 -4.773 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.313 -5.072 -4.225 1.00 0.00 H new ATOM 229 N LYS A 20 5.390 -3.266 -2.280 1.00 0.00 N ATOM 230 CA LYS A 20 4.884 -3.130 -0.920 1.00 0.00 C ATOM 231 C LYS A 20 3.365 -3.268 -0.888 1.00 0.00 C ATOM 232 O LYS A 20 2.652 -2.535 -1.573 1.00 0.00 O ATOM 233 CB LYS A 20 5.297 -1.778 -0.333 1.00 0.00 C ATOM 234 CG LYS A 20 6.709 -1.763 0.225 1.00 0.00 C ATOM 235 CD LYS A 20 6.952 -0.541 1.096 1.00 0.00 C ATOM 236 CE LYS A 20 8.410 -0.111 1.059 1.00 0.00 C ATOM 237 NZ LYS A 20 9.294 -1.088 1.753 1.00 0.00 N ATOM 0 H LYS A 20 5.242 -2.446 -2.868 1.00 0.00 H new ATOM 0 HA LYS A 20 5.316 -3.928 -0.317 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.213 -1.015 -1.107 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.599 -1.507 0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.880 -2.667 0.809 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.426 -1.774 -0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.321 0.280 0.757 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.663 -0.762 2.123 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.731 -0.003 0.023 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.512 0.868 1.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.279 -0.759 1.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.004 -1.172 2.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 9.216 -2.016 1.290 1.00 0.00 H new ATOM 251 N SER A 21 2.878 -4.210 -0.087 1.00 0.00 N ATOM 252 CA SER A 21 1.444 -4.445 0.032 1.00 0.00 C ATOM 253 C SER A 21 0.914 -3.906 1.358 1.00 0.00 C ATOM 254 O SER A 21 1.652 -3.798 2.336 1.00 0.00 O ATOM 255 CB SER A 21 1.139 -5.940 -0.082 1.00 0.00 C ATOM 256 OG SER A 21 1.632 -6.648 1.042 1.00 0.00 O ATOM 0 H SER A 21 3.455 -4.823 0.489 1.00 0.00 H new ATOM 0 HA SER A 21 0.946 -3.917 -0.781 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.063 -6.089 -0.166 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.588 -6.338 -0.992 1.00 0.00 H new ATOM 0 HG SER A 21 1.717 -7.598 0.818 1.00 0.00 H new ATOM 262 N TYR A 22 -0.371 -3.571 1.381 1.00 0.00 N ATOM 263 CA TYR A 22 -1.002 -3.041 2.584 1.00 0.00 C ATOM 264 C TYR A 22 -2.406 -3.610 2.759 1.00 0.00 C ATOM 265 O TYR A 22 -3.074 -3.955 1.785 1.00 0.00 O ATOM 266 CB TYR A 22 -1.062 -1.514 2.523 1.00 0.00 C ATOM 267 CG TYR A 22 0.299 -0.854 2.517 1.00 0.00 C ATOM 268 CD1 TYR A 22 0.971 -0.614 1.325 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.911 -0.470 3.704 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.214 -0.013 1.315 1.00 0.00 C ATOM 271 CE2 TYR A 22 2.154 0.134 3.703 1.00 0.00 C ATOM 272 CZ TYR A 22 2.801 0.360 2.506 1.00 0.00 C ATOM 273 OH TYR A 22 4.039 0.961 2.500 1.00 0.00 O ATOM 0 H TYR A 22 -0.996 -3.657 0.580 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.399 -3.340 3.442 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.605 -1.216 1.626 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.631 -1.147 3.377 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.513 -0.902 0.390 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.407 -0.646 4.643 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.724 0.164 0.380 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.616 0.427 4.634 1.00 0.00 H new ATOM 0 HH TYR A 22 4.310 1.162 3.420 1.00 0.00 H new ATOM 283 N ASN A 23 -2.848 -3.704 4.009 1.00 0.00 N ATOM 284 CA ASN A 23 -4.173 -4.231 4.314 1.00 0.00 C ATOM 285 C ASN A 23 -5.240 -3.153 4.143 1.00 0.00 C ATOM 286 O ASN A 23 -6.435 -3.430 4.233 1.00 0.00 O ATOM 287 CB ASN A 23 -4.211 -4.780 5.741 1.00 0.00 C ATOM 288 CG ASN A 23 -5.232 -5.889 5.908 1.00 0.00 C ATOM 289 OD1 ASN A 23 -5.333 -6.786 5.071 1.00 0.00 O ATOM 290 ND2 ASN A 23 -5.996 -5.832 6.993 1.00 0.00 N ATOM 0 H ASN A 23 -2.308 -3.422 4.827 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.384 -5.040 3.615 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.224 -5.156 6.009 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.442 -3.970 6.433 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.701 -6.550 7.159 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.878 -5.070 7.661 1.00 0.00 H new ATOM 297 N GLN A 24 -4.797 -1.925 3.896 1.00 0.00 N ATOM 298 CA GLN A 24 -5.714 -0.806 3.713 1.00 0.00 C ATOM 299 C GLN A 24 -5.354 -0.007 2.464 1.00 0.00 C ATOM 300 O GLN A 24 -4.199 0.368 2.267 1.00 0.00 O ATOM 301 CB GLN A 24 -5.690 0.106 4.940 1.00 0.00 C ATOM 302 CG GLN A 24 -6.271 -0.538 6.188 1.00 0.00 C ATOM 303 CD GLN A 24 -6.086 0.316 7.427 1.00 0.00 C ATOM 304 OE1 GLN A 24 -5.797 1.510 7.334 1.00 0.00 O ATOM 305 NE2 GLN A 24 -6.252 -0.291 8.596 1.00 0.00 N ATOM 0 H GLN A 24 -3.810 -1.679 3.818 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.719 -1.209 3.588 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.661 0.404 5.141 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.248 1.016 4.717 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.334 -0.723 6.035 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.798 -1.507 6.346 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.491 -1.282 8.627 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.140 0.234 9.464 1.00 0.00 H new ATOM 314 N ARG A 25 -6.352 0.250 1.625 1.00 0.00 N ATOM 315 CA ARG A 25 -6.141 1.003 0.394 1.00 0.00 C ATOM 316 C ARG A 25 -5.508 2.360 0.689 1.00 0.00 C ATOM 317 O ARG A 25 -4.608 2.805 -0.023 1.00 0.00 O ATOM 318 CB ARG A 25 -7.466 1.196 -0.345 1.00 0.00 C ATOM 319 CG ARG A 25 -8.529 1.897 0.484 1.00 0.00 C ATOM 320 CD ARG A 25 -9.889 1.846 -0.195 1.00 0.00 C ATOM 321 NE ARG A 25 -10.426 0.489 -0.244 1.00 0.00 N ATOM 322 CZ ARG A 25 -11.620 0.189 -0.743 1.00 0.00 C ATOM 323 NH1 ARG A 25 -12.397 1.145 -1.233 1.00 0.00 N ATOM 324 NH2 ARG A 25 -12.039 -1.070 -0.752 1.00 0.00 N ATOM 0 H ARG A 25 -7.315 -0.052 1.775 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.460 0.433 -0.239 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.286 1.773 -1.252 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.844 0.222 -0.656 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.594 1.428 1.466 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.240 2.936 0.645 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.585 2.492 0.339 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.803 2.239 -1.208 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.853 -0.270 0.125 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.078 2.114 -1.228 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.313 0.912 -1.615 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.444 -1.808 -0.376 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.956 -1.300 -1.135 1.00 0.00 H new ATOM 338 N VAL A 26 -5.986 3.013 1.743 1.00 0.00 N ATOM 339 CA VAL A 26 -5.468 4.319 2.133 1.00 0.00 C ATOM 340 C VAL A 26 -3.961 4.267 2.357 1.00 0.00 C ATOM 341 O VAL A 26 -3.247 5.231 2.077 1.00 0.00 O ATOM 342 CB VAL A 26 -6.149 4.833 3.415 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.249 3.722 4.449 1.00 0.00 C ATOM 344 CG2 VAL A 26 -5.394 6.029 3.976 1.00 0.00 C ATOM 0 H VAL A 26 -6.731 2.659 2.342 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.688 5.004 1.314 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.160 5.155 3.165 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -6.733 4.104 5.348 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.836 2.899 4.043 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.249 3.366 4.698 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.889 6.379 4.882 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -4.371 5.736 4.212 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.380 6.830 3.237 1.00 0.00 H new ATOM 354 N HIS A 27 -3.482 3.135 2.863 1.00 0.00 N ATOM 355 CA HIS A 27 -2.058 2.957 3.124 1.00 0.00 C ATOM 356 C HIS A 27 -1.279 2.826 1.819 1.00 0.00 C ATOM 357 O HIS A 27 -0.125 3.248 1.728 1.00 0.00 O ATOM 358 CB HIS A 27 -1.828 1.721 3.995 1.00 0.00 C ATOM 359 CG HIS A 27 -2.119 1.949 5.447 1.00 0.00 C ATOM 360 ND1 HIS A 27 -2.205 0.926 6.366 1.00 0.00 N ATOM 361 CD2 HIS A 27 -2.342 3.092 6.136 1.00 0.00 C ATOM 362 CE1 HIS A 27 -2.470 1.429 7.559 1.00 0.00 C ATOM 363 NE2 HIS A 27 -2.557 2.742 7.446 1.00 0.00 N ATOM 0 H HIS A 27 -4.059 2.328 3.100 1.00 0.00 H new ATOM 0 HA HIS A 27 -1.698 3.838 3.655 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.456 0.908 3.630 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.793 1.398 3.887 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.349 4.093 5.731 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.594 0.863 8.470 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.752 3.391 8.208 1.00 0.00 H new ATOM 371 N LEU A 28 -1.915 2.239 0.812 1.00 0.00 N ATOM 372 CA LEU A 28 -1.282 2.051 -0.489 1.00 0.00 C ATOM 373 C LEU A 28 -1.157 3.379 -1.230 1.00 0.00 C ATOM 374 O LEU A 28 -0.057 3.806 -1.581 1.00 0.00 O ATOM 375 CB LEU A 28 -2.084 1.057 -1.330 1.00 0.00 C ATOM 376 CG LEU A 28 -1.441 0.621 -2.647 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.116 -0.078 -2.389 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.383 -0.287 -3.425 1.00 0.00 C ATOM 0 H LEU A 28 -2.870 1.884 0.871 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.281 1.652 -0.325 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.269 0.168 -0.727 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.055 1.500 -1.552 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.248 1.510 -3.247 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.326 -0.381 -3.338 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.561 0.604 -1.874 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.284 -0.959 -1.769 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.909 -0.588 -4.359 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.608 -1.173 -2.831 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.307 0.248 -3.643 1.00 0.00 H new ATOM 390 N THR A 29 -2.293 4.029 -1.464 1.00 0.00 N ATOM 391 CA THR A 29 -2.311 5.308 -2.162 1.00 0.00 C ATOM 392 C THR A 29 -1.356 6.303 -1.513 1.00 0.00 C ATOM 393 O THR A 29 -0.631 7.020 -2.201 1.00 0.00 O ATOM 394 CB THR A 29 -3.727 5.915 -2.186 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.817 6.909 -3.213 1.00 0.00 O ATOM 396 CG2 THR A 29 -4.073 6.535 -0.841 1.00 0.00 C ATOM 0 H THR A 29 -3.212 3.690 -1.180 1.00 0.00 H new ATOM 0 HA THR A 29 -1.989 5.114 -3.185 1.00 0.00 H new ATOM 0 HB THR A 29 -4.438 5.115 -2.393 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.720 7.289 -3.223 1.00 0.00 H new ATOM 0 HG21 THR A 29 -5.077 6.957 -0.882 1.00 0.00 H new ATOM 0 HG22 THR A 29 -4.033 5.769 -0.066 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.357 7.324 -0.609 1.00 0.00 H new ATOM 404 N GLN A 30 -1.360 6.339 -0.184 1.00 0.00 N ATOM 405 CA GLN A 30 -0.493 7.247 0.557 1.00 0.00 C ATOM 406 C GLN A 30 0.971 6.847 0.404 1.00 0.00 C ATOM 407 O GLN A 30 1.855 7.702 0.335 1.00 0.00 O ATOM 408 CB GLN A 30 -0.878 7.259 2.038 1.00 0.00 C ATOM 409 CG GLN A 30 -2.141 8.054 2.331 1.00 0.00 C ATOM 410 CD GLN A 30 -1.879 9.542 2.450 1.00 0.00 C ATOM 411 OE1 GLN A 30 -0.864 10.046 1.970 1.00 0.00 O ATOM 412 NE2 GLN A 30 -2.798 10.255 3.092 1.00 0.00 N ATOM 0 H GLN A 30 -1.953 5.750 0.401 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.623 8.249 0.147 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.018 6.233 2.377 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.053 7.676 2.616 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.868 7.879 1.538 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.587 7.692 3.257 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.625 9.796 3.474 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.677 11.262 3.203 1.00 0.00 H new ATOM 421 N HIS A 31 1.221 5.543 0.353 1.00 0.00 N ATOM 422 CA HIS A 31 2.579 5.030 0.207 1.00 0.00 C ATOM 423 C HIS A 31 3.119 5.310 -1.191 1.00 0.00 C ATOM 424 O HIS A 31 4.314 5.547 -1.369 1.00 0.00 O ATOM 425 CB HIS A 31 2.611 3.527 0.487 1.00 0.00 C ATOM 426 CG HIS A 31 3.723 2.811 -0.216 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.036 2.865 0.202 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.711 2.019 -1.314 1.00 0.00 C ATOM 429 CE1 HIS A 31 5.784 2.139 -0.610 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.004 1.614 -1.538 1.00 0.00 N ATOM 0 H HIS A 31 0.502 4.822 0.411 1.00 0.00 H new ATOM 0 HA HIS A 31 3.214 5.541 0.931 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.709 3.368 1.561 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.660 3.089 0.185 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.376 3.384 1.011 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.846 1.755 -1.904 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.852 1.999 -0.529 1.00 0.00 H new ATOM 438 N GLN A 32 2.232 5.281 -2.180 1.00 0.00 N ATOM 439 CA GLN A 32 2.621 5.531 -3.563 1.00 0.00 C ATOM 440 C GLN A 32 3.286 6.896 -3.703 1.00 0.00 C ATOM 441 O GLN A 32 3.923 7.186 -4.716 1.00 0.00 O ATOM 442 CB GLN A 32 1.400 5.448 -4.481 1.00 0.00 C ATOM 443 CG GLN A 32 0.910 4.029 -4.716 1.00 0.00 C ATOM 444 CD GLN A 32 0.125 3.888 -6.005 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.400 4.572 -6.991 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.860 2.997 -6.004 1.00 0.00 N ATOM 0 H GLN A 32 1.239 5.087 -2.050 1.00 0.00 H new ATOM 0 HA GLN A 32 3.340 4.766 -3.856 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.590 6.036 -4.049 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.646 5.902 -5.441 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.765 3.353 -4.740 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.284 3.722 -3.878 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.053 2.451 -5.164 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.423 2.858 -6.843 1.00 0.00 H new ATOM 455 N ARG A 33 3.133 7.731 -2.681 1.00 0.00 N ATOM 456 CA ARG A 33 3.718 9.066 -2.691 1.00 0.00 C ATOM 457 C ARG A 33 5.232 8.996 -2.865 1.00 0.00 C ATOM 458 O ARG A 33 5.858 9.942 -3.343 1.00 0.00 O ATOM 459 CB ARG A 33 3.377 9.806 -1.395 1.00 0.00 C ATOM 460 CG ARG A 33 2.017 10.484 -1.422 1.00 0.00 C ATOM 461 CD ARG A 33 1.836 11.414 -0.232 1.00 0.00 C ATOM 462 NE ARG A 33 2.785 12.523 -0.253 1.00 0.00 N ATOM 463 CZ ARG A 33 2.786 13.508 0.638 1.00 0.00 C ATOM 464 NH1 ARG A 33 1.891 13.521 1.617 1.00 0.00 N ATOM 465 NH2 ARG A 33 3.682 14.482 0.552 1.00 0.00 N ATOM 0 H ARG A 33 2.609 7.507 -1.835 1.00 0.00 H new ATOM 0 HA ARG A 33 3.297 9.612 -3.535 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.405 9.100 -0.565 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.144 10.556 -1.202 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.909 11.050 -2.347 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.232 9.728 -1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.819 11.807 -0.231 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.960 10.849 0.692 1.00 0.00 H new ATOM 0 HE ARG A 33 3.486 12.543 -0.993 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.200 12.774 1.687 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.893 14.278 2.300 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.372 14.475 -0.199 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.681 15.238 1.237 1.00 0.00 H new ATOM 479 N VAL A 34 5.816 7.867 -2.473 1.00 0.00 N ATOM 480 CA VAL A 34 7.256 7.672 -2.586 1.00 0.00 C ATOM 481 C VAL A 34 7.661 7.393 -4.029 1.00 0.00 C ATOM 482 O VAL A 34 8.842 7.441 -4.374 1.00 0.00 O ATOM 483 CB VAL A 34 7.737 6.512 -1.695 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.525 6.843 -0.226 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.022 5.222 -2.069 1.00 0.00 C ATOM 0 H VAL A 34 5.313 7.074 -2.074 1.00 0.00 H new ATOM 0 HA VAL A 34 7.728 8.596 -2.252 1.00 0.00 H new ATOM 0 HB VAL A 34 8.805 6.369 -1.859 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.871 6.011 0.388 1.00 0.00 H new ATOM 0 HG12 VAL A 34 8.087 7.741 0.029 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.465 7.014 -0.041 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.374 4.412 -1.430 1.00 0.00 H new ATOM 0 HG22 VAL A 34 5.948 5.349 -1.935 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.231 4.979 -3.111 1.00 0.00 H new ATOM 495 N HIS A 35 6.674 7.101 -4.869 1.00 0.00 N ATOM 496 CA HIS A 35 6.927 6.814 -6.277 1.00 0.00 C ATOM 497 C HIS A 35 6.404 7.941 -7.163 1.00 0.00 C ATOM 498 O HIS A 35 6.841 8.102 -8.303 1.00 0.00 O ATOM 499 CB HIS A 35 6.273 5.491 -6.675 1.00 0.00 C ATOM 500 CG HIS A 35 6.573 4.367 -5.732 1.00 0.00 C ATOM 501 ND1 HIS A 35 7.843 4.085 -5.276 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.757 3.452 -5.157 1.00 0.00 C ATOM 503 CE1 HIS A 35 7.796 3.045 -4.463 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.542 2.642 -4.373 1.00 0.00 N ATOM 0 H HIS A 35 5.691 7.057 -4.600 1.00 0.00 H new ATOM 0 HA HIS A 35 8.005 6.734 -6.419 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.193 5.631 -6.729 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.609 5.215 -7.675 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.687 4.599 -5.527 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.688 3.374 -5.290 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.640 2.600 -3.958 1.00 0.00 H new