USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 177 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 11 CYS SG : rot -145:sc= 0.428 USER MOD Set 1.2: A 14 CYS SG : rot 148:sc= 1.05 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.28 K(o=0.59,f=-0.017) USER MOD Set 1.4: A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.5: A 32 CYS SG : rot 49:sc= 0.394 USER MOD Single : A 10 TYR OH : rot 37:sc= 0.0668 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.161 USER MOD Single : A 19 ASN :FLIP amide:sc= 1.55 F(o=-0.17,f=1.5) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.71 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= -0.0626 X(o=-0.063,f=-0.29) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.542 1.238 -3.984 1.00 0.00 N ATOM 134 CA TYR A 10 -7.339 0.062 -3.653 1.00 0.00 C ATOM 135 C TYR A 10 -6.760 -1.187 -4.309 1.00 0.00 C ATOM 136 O TYR A 10 -6.732 -1.300 -5.534 1.00 0.00 O ATOM 137 CB TYR A 10 -8.789 0.261 -4.098 1.00 0.00 C ATOM 138 CG TYR A 10 -9.699 -0.892 -3.738 1.00 0.00 C ATOM 139 CD1 TYR A 10 -9.600 -2.112 -4.394 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.659 -0.759 -2.742 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.430 -3.167 -4.069 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.494 -1.809 -2.410 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.375 -3.011 -3.076 1.00 0.00 C ATOM 144 OH TYR A 10 -12.204 -4.059 -2.750 1.00 0.00 O ATOM 0 HA TYR A 10 -7.314 -0.072 -2.572 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.177 1.173 -3.645 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.812 0.407 -5.178 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.861 -2.238 -5.172 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.754 0.181 -2.219 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.340 -4.109 -4.589 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.235 -1.689 -1.634 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.707 -4.901 -2.813 1.00 0.00 H new ATOM 154 N CYS A 11 -6.303 -2.126 -3.485 1.00 0.00 N ATOM 155 CA CYS A 11 -5.730 -3.368 -3.988 1.00 0.00 C ATOM 156 C CYS A 11 -6.822 -4.395 -4.265 1.00 0.00 C ATOM 157 O CYS A 11 -7.443 -4.920 -3.341 1.00 0.00 O ATOM 158 CB CYS A 11 -4.722 -3.934 -2.985 1.00 0.00 C ATOM 159 SG CYS A 11 -3.572 -5.156 -3.699 1.00 0.00 S ATOM 0 H CYS A 11 -6.319 -2.049 -2.468 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.215 -3.149 -4.923 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.145 -3.112 -2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.265 -4.399 -2.162 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.306 -6.070 -2.814 1.00 0.00 H new ATOM 164 N SER A 12 -7.056 -4.674 -5.543 1.00 0.00 N ATOM 165 CA SER A 12 -8.077 -5.636 -5.942 1.00 0.00 C ATOM 166 C SER A 12 -7.722 -7.041 -5.465 1.00 0.00 C ATOM 167 O SER A 12 -8.601 -7.827 -5.112 1.00 0.00 O ATOM 168 CB SER A 12 -8.247 -5.630 -7.462 1.00 0.00 C ATOM 169 OG SER A 12 -7.108 -6.175 -8.105 1.00 0.00 O ATOM 0 H SER A 12 -6.552 -4.247 -6.321 1.00 0.00 H new ATOM 0 HA SER A 12 -9.017 -5.341 -5.476 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.132 -6.205 -7.734 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.411 -4.610 -7.809 1.00 0.00 H new ATOM 0 HG SER A 12 -7.242 -6.161 -9.076 1.00 0.00 H new ATOM 175 N THR A 13 -6.430 -7.350 -5.457 1.00 0.00 N ATOM 176 CA THR A 13 -5.960 -8.660 -5.023 1.00 0.00 C ATOM 177 C THR A 13 -6.202 -8.859 -3.531 1.00 0.00 C ATOM 178 O THR A 13 -6.789 -9.858 -3.115 1.00 0.00 O ATOM 179 CB THR A 13 -4.472 -8.820 -5.337 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.225 -8.625 -6.719 1.00 0.00 O ATOM 181 CG2 THR A 13 -3.923 -10.179 -4.961 1.00 0.00 C ATOM 0 H THR A 13 -5.690 -6.711 -5.746 1.00 0.00 H new ATOM 0 HA THR A 13 -6.523 -9.419 -5.567 1.00 0.00 H new ATOM 0 HB THR A 13 -3.969 -8.063 -4.735 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.267 -8.730 -6.898 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.863 -10.225 -5.210 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.051 -10.340 -3.891 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.459 -10.953 -5.511 1.00 0.00 H new ATOM 189 N CYS A 14 -5.742 -7.903 -2.730 1.00 0.00 N ATOM 190 CA CYS A 14 -5.903 -7.969 -1.287 1.00 0.00 C ATOM 191 C CYS A 14 -7.333 -7.629 -0.877 1.00 0.00 C ATOM 192 O CYS A 14 -7.817 -8.083 0.159 1.00 0.00 O ATOM 193 CB CYS A 14 -4.927 -7.006 -0.617 1.00 0.00 C ATOM 194 SG CYS A 14 -3.179 -7.500 -0.758 1.00 0.00 S ATOM 0 H CYS A 14 -5.253 -7.071 -3.061 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.691 -8.988 -0.964 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.050 -6.016 -1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.185 -6.920 0.439 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.431 -6.438 -0.810 1.00 0.00 H new ATOM 199 N ASP A 15 -8.004 -6.825 -1.698 1.00 0.00 N ATOM 200 CA ASP A 15 -9.379 -6.417 -1.426 1.00 0.00 C ATOM 201 C ASP A 15 -9.427 -5.391 -0.297 1.00 0.00 C ATOM 202 O ASP A 15 -10.146 -5.566 0.687 1.00 0.00 O ATOM 203 CB ASP A 15 -10.242 -7.631 -1.069 1.00 0.00 C ATOM 204 CG ASP A 15 -11.714 -7.396 -1.346 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.061 -7.112 -2.512 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.520 -7.496 -0.397 1.00 0.00 O ATOM 0 H ASP A 15 -7.616 -6.442 -2.560 1.00 0.00 H new ATOM 0 HA ASP A 15 -9.778 -5.957 -2.330 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.901 -8.495 -1.639 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.107 -7.871 -0.014 1.00 0.00 H new ATOM 211 N ILE A 16 -8.656 -4.318 -0.448 1.00 0.00 N ATOM 212 CA ILE A 16 -8.609 -3.262 0.557 1.00 0.00 C ATOM 213 C ILE A 16 -8.334 -1.908 -0.086 1.00 0.00 C ATOM 214 O ILE A 16 -7.889 -1.831 -1.231 1.00 0.00 O ATOM 215 CB ILE A 16 -7.527 -3.538 1.622 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.475 -5.030 1.963 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.794 -2.715 2.873 1.00 0.00 C ATOM 218 CD1 ILE A 16 -6.403 -5.383 2.972 1.00 0.00 C ATOM 0 H ILE A 16 -8.056 -4.157 -1.257 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.586 -3.245 1.041 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.559 -3.246 1.214 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.445 -5.339 2.352 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.303 -5.598 1.049 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.023 -2.920 3.615 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.782 -1.655 2.621 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.770 -2.979 3.281 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.425 -6.455 3.166 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.426 -5.105 2.577 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.586 -4.843 3.901 1.00 0.00 H new ATOM 230 N SER A 17 -8.603 -0.840 0.658 1.00 0.00 N ATOM 231 CA SER A 17 -8.385 0.514 0.160 1.00 0.00 C ATOM 232 C SER A 17 -7.597 1.343 1.169 1.00 0.00 C ATOM 233 O SER A 17 -7.616 1.063 2.367 1.00 0.00 O ATOM 234 CB SER A 17 -9.724 1.192 -0.139 1.00 0.00 C ATOM 235 OG SER A 17 -9.651 1.965 -1.324 1.00 0.00 O ATOM 0 H SER A 17 -8.972 -0.886 1.608 1.00 0.00 H new ATOM 0 HA SER A 17 -7.806 0.447 -0.761 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.503 0.436 -0.241 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.007 1.830 0.698 1.00 0.00 H new ATOM 0 HG SER A 17 -10.519 2.386 -1.494 1.00 0.00 H new ATOM 241 N PHE A 18 -6.905 2.365 0.675 1.00 0.00 N ATOM 242 CA PHE A 18 -6.109 3.234 1.534 1.00 0.00 C ATOM 243 C PHE A 18 -6.443 4.702 1.284 1.00 0.00 C ATOM 244 O PHE A 18 -6.408 5.172 0.146 1.00 0.00 O ATOM 245 CB PHE A 18 -4.617 2.991 1.299 1.00 0.00 C ATOM 246 CG PHE A 18 -4.248 1.535 1.242 1.00 0.00 C ATOM 247 CD1 PHE A 18 -3.973 0.831 2.403 1.00 0.00 C ATOM 248 CD2 PHE A 18 -4.176 0.873 0.027 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.634 -0.508 2.354 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.838 -0.465 -0.028 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.566 -1.157 1.136 1.00 0.00 C ATOM 0 H PHE A 18 -6.880 2.611 -0.314 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.350 2.997 2.570 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.322 3.469 0.365 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.049 3.471 2.096 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.024 1.334 3.357 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.386 1.409 -0.887 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.423 -1.046 3.266 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.786 -0.970 -0.981 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.301 -2.203 1.094 1.00 0.00 H new ATOM 261 N ASN A 19 -6.768 5.420 2.353 1.00 0.00 N ATOM 262 CA ASN A 19 -7.108 6.835 2.250 1.00 0.00 C ATOM 263 C ASN A 19 -5.950 7.633 1.660 1.00 0.00 C ATOM 264 O ASN A 19 -6.158 8.636 0.977 1.00 0.00 O ATOM 265 CB ASN A 19 -7.480 7.394 3.624 1.00 0.00 C ATOM 266 CG ASN A 19 -7.943 8.836 3.556 1.00 0.00 C ATOM 267 OD1 ASN A 19 -9.204 9.037 3.190 1.00 0.00 O flip ATOM 268 ND2 ASN A 19 -7.177 9.759 3.831 1.00 0.00 N flip ATOM 0 H ASN A 19 -6.803 5.046 3.301 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.966 6.928 1.584 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.269 6.782 4.060 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.618 7.323 4.287 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.216 9.559 4.108 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -7.503 10.724 3.782 1.00 0.00 H new ATOM 275 N TYR A 20 -4.729 7.181 1.928 1.00 0.00 N ATOM 276 CA TYR A 20 -3.537 7.852 1.424 1.00 0.00 C ATOM 277 C TYR A 20 -2.935 7.084 0.253 1.00 0.00 C ATOM 278 O TYR A 20 -2.669 5.887 0.355 1.00 0.00 O ATOM 279 CB TYR A 20 -2.501 8.000 2.540 1.00 0.00 C ATOM 280 CG TYR A 20 -3.081 8.483 3.849 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.903 9.603 3.896 1.00 0.00 C ATOM 282 CD2 TYR A 20 -2.809 7.819 5.038 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.436 10.047 5.091 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.339 8.257 6.238 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.151 9.371 6.258 1.00 0.00 C ATOM 286 OH TYR A 20 -4.680 9.811 7.450 1.00 0.00 O ATOM 0 H TYR A 20 -4.540 6.352 2.492 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.827 8.842 1.074 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.015 7.038 2.702 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.729 8.697 2.216 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.129 10.135 2.984 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.173 6.946 5.025 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.073 10.919 5.111 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.118 7.729 7.154 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.383 9.224 8.176 1.00 0.00 H new ATOM 296 N VAL A 21 -2.720 7.782 -0.859 1.00 0.00 N ATOM 297 CA VAL A 21 -2.147 7.164 -2.048 1.00 0.00 C ATOM 298 C VAL A 21 -0.777 6.569 -1.750 1.00 0.00 C ATOM 299 O VAL A 21 -0.421 5.514 -2.275 1.00 0.00 O ATOM 300 CB VAL A 21 -2.015 8.176 -3.201 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.607 7.473 -4.487 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.318 8.939 -3.393 1.00 0.00 C ATOM 0 H VAL A 21 -2.934 8.774 -0.960 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.829 6.369 -2.350 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.235 8.892 -2.943 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.519 8.205 -5.290 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.647 6.977 -4.342 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -2.362 6.733 -4.752 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.206 9.650 -4.212 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.119 8.238 -3.628 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.563 9.477 -2.477 1.00 0.00 H new ATOM 312 N LYS A 22 -0.013 7.247 -0.899 1.00 0.00 N ATOM 313 CA LYS A 22 1.318 6.778 -0.528 1.00 0.00 C ATOM 314 C LYS A 22 1.254 5.355 0.016 1.00 0.00 C ATOM 315 O LYS A 22 2.195 4.576 -0.136 1.00 0.00 O ATOM 316 CB LYS A 22 1.940 7.709 0.515 1.00 0.00 C ATOM 317 CG LYS A 22 1.167 7.761 1.822 1.00 0.00 C ATOM 318 CD LYS A 22 1.343 9.099 2.520 1.00 0.00 C ATOM 319 CE LYS A 22 1.043 8.995 4.008 1.00 0.00 C ATOM 320 NZ LYS A 22 2.275 8.755 4.808 1.00 0.00 N ATOM 0 H LYS A 22 -0.292 8.121 -0.454 1.00 0.00 H new ATOM 0 HA LYS A 22 1.942 6.782 -1.422 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.960 7.383 0.719 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.004 8.715 0.100 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.109 7.587 1.627 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.506 6.960 2.479 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.364 9.453 2.377 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.683 9.837 2.065 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.564 9.914 4.347 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.335 8.184 4.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 2.027 8.690 5.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 2.719 7.865 4.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.941 9.541 4.665 1.00 0.00 H new ATOM 334 N THR A 23 0.131 5.023 0.643 1.00 0.00 N ATOM 335 CA THR A 23 -0.069 3.694 1.205 1.00 0.00 C ATOM 336 C THR A 23 -0.091 2.643 0.102 1.00 0.00 C ATOM 337 O THR A 23 0.614 1.636 0.174 1.00 0.00 O ATOM 338 CB THR A 23 -1.380 3.645 1.985 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.532 4.804 2.786 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.494 2.440 2.894 1.00 0.00 C ATOM 0 H THR A 23 -0.656 5.658 0.775 1.00 0.00 H new ATOM 0 HA THR A 23 0.760 3.479 1.879 1.00 0.00 H new ATOM 0 HB THR A 23 -2.162 3.583 1.228 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.379 4.754 3.276 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.450 2.468 3.418 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.433 1.529 2.299 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.682 2.454 3.621 1.00 0.00 H new ATOM 348 N TYR A 24 -0.904 2.889 -0.921 1.00 0.00 N ATOM 349 CA TYR A 24 -1.019 1.968 -2.044 1.00 0.00 C ATOM 350 C TYR A 24 0.330 1.775 -2.716 1.00 0.00 C ATOM 351 O TYR A 24 0.676 0.674 -3.143 1.00 0.00 O ATOM 352 CB TYR A 24 -2.032 2.495 -3.060 1.00 0.00 C ATOM 353 CG TYR A 24 -2.455 1.468 -4.085 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.255 0.390 -3.729 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.054 1.577 -5.411 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.642 -0.551 -4.664 1.00 0.00 C ATOM 357 CE2 TYR A 24 -2.437 0.641 -6.352 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.231 -0.420 -5.973 1.00 0.00 C ATOM 359 OH TYR A 24 -3.615 -1.355 -6.908 1.00 0.00 O ATOM 0 H TYR A 24 -1.492 3.719 -0.994 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.363 1.006 -1.664 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.915 2.850 -2.529 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.603 3.354 -3.575 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.580 0.285 -2.704 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.432 2.408 -5.711 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.263 -1.384 -4.371 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.116 0.740 -7.378 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.242 -1.116 -7.782 1.00 0.00 H new ATOM 369 N LEU A 25 1.092 2.857 -2.798 1.00 0.00 N ATOM 370 CA LEU A 25 2.413 2.812 -3.411 1.00 0.00 C ATOM 371 C LEU A 25 3.331 1.889 -2.623 1.00 0.00 C ATOM 372 O LEU A 25 3.829 0.891 -3.147 1.00 0.00 O ATOM 373 CB LEU A 25 3.016 4.216 -3.488 1.00 0.00 C ATOM 374 CG LEU A 25 2.708 4.981 -4.776 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.432 4.351 -5.956 1.00 0.00 C ATOM 376 CD2 LEU A 25 1.208 5.023 -5.027 1.00 0.00 C ATOM 0 H LEU A 25 0.819 3.776 -2.448 1.00 0.00 H new ATOM 0 HA LEU A 25 2.310 2.422 -4.424 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.652 4.798 -2.641 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.098 4.137 -3.380 1.00 0.00 H new ATOM 0 HG LEU A 25 3.064 6.005 -4.662 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.201 4.908 -6.864 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.507 4.376 -5.778 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.107 3.317 -6.072 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.008 5.571 -5.948 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.826 4.006 -5.120 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.713 5.521 -4.193 1.00 0.00 H new ATOM 388 N ALA A 26 3.540 2.224 -1.359 1.00 0.00 N ATOM 389 CA ALA A 26 4.387 1.427 -0.487 1.00 0.00 C ATOM 390 C ALA A 26 3.825 0.019 -0.317 1.00 0.00 C ATOM 391 O ALA A 26 4.541 -0.904 0.069 1.00 0.00 O ATOM 392 CB ALA A 26 4.542 2.105 0.866 1.00 0.00 C ATOM 0 H ALA A 26 3.132 3.046 -0.913 1.00 0.00 H new ATOM 0 HA ALA A 26 5.370 1.345 -0.951 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.179 1.496 1.507 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.996 3.087 0.731 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.562 2.219 1.330 1.00 0.00 H new ATOM 398 N HIS A 27 2.537 -0.137 -0.610 1.00 0.00 N ATOM 399 CA HIS A 27 1.876 -1.430 -0.492 1.00 0.00 C ATOM 400 C HIS A 27 2.303 -2.361 -1.621 1.00 0.00 C ATOM 401 O HIS A 27 2.835 -3.443 -1.377 1.00 0.00 O ATOM 402 CB HIS A 27 0.355 -1.247 -0.504 1.00 0.00 C ATOM 403 CG HIS A 27 -0.411 -2.533 -0.457 1.00 0.00 C ATOM 404 ND1 HIS A 27 -0.942 -3.069 0.695 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.736 -3.393 -1.456 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.558 -4.214 0.369 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.464 -4.455 -0.925 1.00 0.00 N ATOM 0 H HIS A 27 1.931 0.618 -0.931 1.00 0.00 H new ATOM 0 HA HIS A 27 2.172 -1.882 0.455 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.066 -0.632 0.348 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.072 -0.699 -1.403 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -0.878 -2.666 1.630 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.472 -3.273 -2.496 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.065 -4.856 1.074 1.00 0.00 H new ATOM 415 N LYS A 28 2.072 -1.932 -2.856 1.00 0.00 N ATOM 416 CA LYS A 28 2.442 -2.731 -4.017 1.00 0.00 C ATOM 417 C LYS A 28 3.961 -2.834 -4.147 1.00 0.00 C ATOM 418 O LYS A 28 4.473 -3.681 -4.877 1.00 0.00 O ATOM 419 CB LYS A 28 1.845 -2.126 -5.291 1.00 0.00 C ATOM 420 CG LYS A 28 0.664 -2.911 -5.840 1.00 0.00 C ATOM 421 CD LYS A 28 1.117 -4.000 -6.800 1.00 0.00 C ATOM 422 CE LYS A 28 0.297 -5.268 -6.630 1.00 0.00 C ATOM 423 NZ LYS A 28 1.136 -6.493 -6.754 1.00 0.00 N ATOM 0 H LYS A 28 1.632 -1.039 -3.079 1.00 0.00 H new ATOM 0 HA LYS A 28 2.040 -3.735 -3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.527 -1.104 -5.084 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.620 -2.070 -6.055 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.109 -3.359 -5.016 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.018 -2.233 -6.353 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.028 -3.642 -7.826 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.171 -4.221 -6.630 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.189 -5.258 -5.654 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.494 -5.292 -7.380 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.539 -7.336 -6.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.580 -6.516 -7.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.875 -6.483 -6.022 1.00 0.00 H new ATOM 437 N GLN A 29 4.676 -1.966 -3.434 1.00 0.00 N ATOM 438 CA GLN A 29 6.131 -1.964 -3.471 1.00 0.00 C ATOM 439 C GLN A 29 6.697 -3.232 -2.841 1.00 0.00 C ATOM 440 O GLN A 29 7.340 -4.037 -3.516 1.00 0.00 O ATOM 441 CB GLN A 29 6.678 -0.732 -2.747 1.00 0.00 C ATOM 442 CG GLN A 29 6.867 0.473 -3.654 1.00 0.00 C ATOM 443 CD GLN A 29 8.155 1.221 -3.369 1.00 0.00 C ATOM 444 OE1 GLN A 29 9.222 0.619 -3.252 1.00 0.00 O ATOM 445 NE2 GLN A 29 8.060 2.540 -3.255 1.00 0.00 N ATOM 0 H GLN A 29 4.269 -1.257 -2.825 1.00 0.00 H new ATOM 0 HA GLN A 29 6.441 -1.932 -4.515 1.00 0.00 H new ATOM 0 HB2 GLN A 29 5.998 -0.464 -1.938 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.634 -0.985 -2.289 1.00 0.00 H new ATOM 0 HG2 GLN A 29 6.864 0.145 -4.693 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.023 1.151 -3.532 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.154 2.997 -3.360 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.893 3.097 -3.063 1.00 0.00 H new ATOM 454 N PHE A 30 6.465 -3.401 -1.543 1.00 0.00 N ATOM 455 CA PHE A 30 6.966 -4.570 -0.827 1.00 0.00 C ATOM 456 C PHE A 30 6.038 -4.984 0.314 1.00 0.00 C ATOM 457 O PHE A 30 6.439 -5.735 1.203 1.00 0.00 O ATOM 458 CB PHE A 30 8.357 -4.289 -0.267 1.00 0.00 C ATOM 459 CG PHE A 30 8.601 -2.844 0.069 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.775 -2.177 0.960 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.656 -2.154 -0.506 1.00 0.00 C ATOM 462 CE1 PHE A 30 7.998 -0.849 1.271 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.883 -0.826 -0.199 1.00 0.00 C ATOM 464 CZ PHE A 30 9.053 -0.173 0.690 1.00 0.00 C ATOM 0 H PHE A 30 5.936 -2.746 -0.967 1.00 0.00 H new ATOM 0 HA PHE A 30 7.011 -5.391 -1.543 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.504 -4.890 0.630 1.00 0.00 H new ATOM 0 HB3 PHE A 30 9.102 -4.613 -0.993 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.948 -2.701 1.416 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.308 -2.660 -1.202 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.348 -0.340 1.968 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.709 -0.299 -0.654 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.228 0.865 0.931 1.00 0.00 H new ATOM 474 N TYR A 31 4.806 -4.495 0.290 1.00 0.00 N ATOM 475 CA TYR A 31 3.839 -4.827 1.331 1.00 0.00 C ATOM 476 C TYR A 31 2.753 -5.762 0.801 1.00 0.00 C ATOM 477 O TYR A 31 2.006 -6.360 1.574 1.00 0.00 O ATOM 478 CB TYR A 31 3.204 -3.553 1.893 1.00 0.00 C ATOM 479 CG TYR A 31 3.239 -3.474 3.403 1.00 0.00 C ATOM 480 CD1 TYR A 31 4.446 -3.482 4.090 1.00 0.00 C ATOM 481 CD2 TYR A 31 2.064 -3.390 4.140 1.00 0.00 C ATOM 482 CE1 TYR A 31 4.481 -3.409 5.470 1.00 0.00 C ATOM 483 CE2 TYR A 31 2.092 -3.318 5.520 1.00 0.00 C ATOM 484 CZ TYR A 31 3.302 -3.327 6.179 1.00 0.00 C ATOM 485 OH TYR A 31 3.333 -3.255 7.554 1.00 0.00 O ATOM 0 H TYR A 31 4.452 -3.870 -0.434 1.00 0.00 H new ATOM 0 HA TYR A 31 4.372 -5.343 2.129 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.721 -2.687 1.480 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.168 -3.495 1.558 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.372 -3.546 3.537 1.00 0.00 H new ATOM 0 HD2 TYR A 31 1.114 -3.381 3.626 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.428 -3.416 5.990 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.170 -3.255 6.079 1.00 0.00 H new ATOM 0 HH TYR A 31 2.417 -3.201 7.899 1.00 0.00 H new ATOM 495 N CYS A 32 2.671 -5.885 -0.521 1.00 0.00 N ATOM 496 CA CYS A 32 1.677 -6.745 -1.146 1.00 0.00 C ATOM 497 C CYS A 32 2.259 -8.122 -1.450 1.00 0.00 C ATOM 498 O CYS A 32 3.054 -8.280 -2.376 1.00 0.00 O ATOM 499 CB CYS A 32 1.160 -6.106 -2.434 1.00 0.00 C ATOM 500 SG CYS A 32 -0.319 -6.912 -3.124 1.00 0.00 S ATOM 0 H CYS A 32 3.282 -5.399 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 32 0.849 -6.866 -0.447 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.932 -5.058 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.954 -6.127 -3.181 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.206 -7.067 -2.186 1.00 0.00 H new