USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 193 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 -153:sc= 0.419 USER MOD Set 1.2: A 14 CYS SG : rot 148:sc= 0.394 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -0.393 K(o=0.54,f=-1.9) USER MOD Set 1.4: A 32 HIS : no HD1:sc= 0.116 K(o=0.54,f=-1.9) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0139 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.177 X(o=-0.18,f=-0.028) 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 179:sc= -0.98 USER MOD Single : A 24 TYR OH : rot 95:sc= 1.07 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc=-0.00607 X(o=-0.0061,f=-0.2) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 111 N LYS A 9 -5.847 2.922 -1.119 1.00 0.00 N ATOM 112 CA LYS A 9 -4.687 2.609 -0.296 1.00 0.00 C ATOM 113 C LYS A 9 -5.033 1.569 0.767 1.00 0.00 C ATOM 114 O LYS A 9 -4.769 1.764 1.954 1.00 0.00 O ATOM 115 CB LYS A 9 -4.156 3.880 0.368 1.00 0.00 C ATOM 116 CG LYS A 9 -4.120 5.087 -0.553 1.00 0.00 C ATOM 117 CD LYS A 9 -3.765 6.356 0.206 1.00 0.00 C ATOM 118 CE LYS A 9 -4.555 7.552 -0.302 1.00 0.00 C ATOM 119 NZ LYS A 9 -4.611 8.648 0.704 1.00 0.00 N ATOM 0 HA LYS A 9 -3.915 2.192 -0.942 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.778 4.113 1.232 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.150 3.690 0.741 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.391 4.920 -1.346 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.091 5.209 -1.034 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.963 6.213 1.268 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.698 6.555 0.105 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.100 7.924 -1.220 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.568 7.238 -0.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.158 9.445 0.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.068 8.300 1.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.646 8.966 0.925 1.00 0.00 H new ATOM 133 N TYR A 10 -5.626 0.463 0.332 1.00 0.00 N ATOM 134 CA TYR A 10 -6.008 -0.611 1.243 1.00 0.00 C ATOM 135 C TYR A 10 -6.083 -1.942 0.504 1.00 0.00 C ATOM 136 O TYR A 10 -6.748 -2.052 -0.527 1.00 0.00 O ATOM 137 CB TYR A 10 -7.358 -0.300 1.894 1.00 0.00 C ATOM 138 CG TYR A 10 -7.661 -1.156 3.104 1.00 0.00 C ATOM 139 CD1 TYR A 10 -7.845 -2.527 2.981 1.00 0.00 C ATOM 140 CD2 TYR A 10 -7.760 -0.592 4.369 1.00 0.00 C ATOM 141 CE1 TYR A 10 -8.121 -3.312 4.084 1.00 0.00 C ATOM 142 CE2 TYR A 10 -8.037 -1.370 5.477 1.00 0.00 C ATOM 143 CZ TYR A 10 -8.216 -2.728 5.330 1.00 0.00 C ATOM 144 OH TYR A 10 -8.490 -3.506 6.431 1.00 0.00 O ATOM 0 H TYR A 10 -5.853 0.286 -0.647 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.247 -0.686 2.020 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.376 0.749 2.188 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.148 -0.438 1.156 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.771 -2.987 2.007 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -7.618 0.472 4.489 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.262 -4.377 3.971 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.113 -0.915 6.454 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.522 -2.941 7.231 1.00 0.00 H new ATOM 154 N CYS A 11 -5.397 -2.951 1.031 1.00 0.00 N ATOM 155 CA CYS A 11 -5.395 -4.271 0.406 1.00 0.00 C ATOM 156 C CYS A 11 -6.602 -5.091 0.849 1.00 0.00 C ATOM 157 O CYS A 11 -6.843 -5.271 2.043 1.00 0.00 O ATOM 158 CB CYS A 11 -4.104 -5.026 0.725 1.00 0.00 C ATOM 159 SG CYS A 11 -3.828 -6.479 -0.338 1.00 0.00 S ATOM 0 H CYS A 11 -4.839 -2.883 1.882 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.455 -4.123 -0.672 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.259 -4.345 0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.129 -5.347 1.766 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.098 -7.348 0.296 1.00 0.00 H new ATOM 164 N SER A 12 -7.353 -5.587 -0.129 1.00 0.00 N ATOM 165 CA SER A 12 -8.539 -6.397 0.138 1.00 0.00 C ATOM 166 C SER A 12 -8.183 -7.873 0.311 1.00 0.00 C ATOM 167 O SER A 12 -9.039 -8.745 0.171 1.00 0.00 O ATOM 168 CB SER A 12 -9.553 -6.237 -0.998 1.00 0.00 C ATOM 169 OG SER A 12 -8.938 -6.422 -2.261 1.00 0.00 O ATOM 0 H SER A 12 -7.160 -5.442 -1.120 1.00 0.00 H new ATOM 0 HA SER A 12 -8.979 -6.044 1.071 1.00 0.00 H new ATOM 0 HB2 SER A 12 -10.360 -6.959 -0.874 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.003 -5.245 -0.951 1.00 0.00 H new ATOM 0 HG SER A 12 -9.607 -6.316 -2.969 1.00 0.00 H new ATOM 175 N THR A 13 -6.917 -8.149 0.607 1.00 0.00 N ATOM 176 CA THR A 13 -6.457 -9.517 0.788 1.00 0.00 C ATOM 177 C THR A 13 -5.584 -9.639 2.032 1.00 0.00 C ATOM 178 O THR A 13 -5.616 -10.657 2.724 1.00 0.00 O ATOM 179 CB THR A 13 -5.677 -9.979 -0.442 1.00 0.00 C ATOM 180 OG1 THR A 13 -6.460 -9.840 -1.614 1.00 0.00 O ATOM 181 CG2 THR A 13 -5.226 -11.422 -0.359 1.00 0.00 C ATOM 0 H THR A 13 -6.192 -7.441 0.726 1.00 0.00 H new ATOM 0 HA THR A 13 -7.332 -10.154 0.918 1.00 0.00 H new ATOM 0 HB THR A 13 -4.794 -9.341 -0.479 1.00 0.00 H new ATOM 0 HG1 THR A 13 -5.943 -10.139 -2.391 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.678 -11.685 -1.264 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.578 -11.551 0.508 1.00 0.00 H new ATOM 0 HG23 THR A 13 -6.097 -12.070 -0.261 1.00 0.00 H new ATOM 189 N CYS A 14 -4.807 -8.599 2.314 1.00 0.00 N ATOM 190 CA CYS A 14 -3.930 -8.602 3.481 1.00 0.00 C ATOM 191 C CYS A 14 -4.529 -7.790 4.628 1.00 0.00 C ATOM 192 O CYS A 14 -3.924 -7.676 5.695 1.00 0.00 O ATOM 193 CB CYS A 14 -2.555 -8.042 3.117 1.00 0.00 C ATOM 194 SG CYS A 14 -1.741 -8.905 1.736 1.00 0.00 S ATOM 0 H CYS A 14 -4.766 -7.747 1.755 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.823 -9.636 3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.660 -6.988 2.861 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.910 -8.094 3.994 1.00 0.00 H new ATOM 0 HG CYS A 14 -1.011 -8.062 1.068 1.00 0.00 H new ATOM 199 N ASP A 15 -5.714 -7.225 4.408 1.00 0.00 N ATOM 200 CA ASP A 15 -6.379 -6.425 5.425 1.00 0.00 C ATOM 201 C ASP A 15 -5.453 -5.328 5.939 1.00 0.00 C ATOM 202 O ASP A 15 -5.422 -5.031 7.133 1.00 0.00 O ATOM 203 CB ASP A 15 -6.834 -7.315 6.580 1.00 0.00 C ATOM 204 CG ASP A 15 -7.851 -8.350 6.145 1.00 0.00 C ATOM 205 OD1 ASP A 15 -9.028 -7.980 5.947 1.00 0.00 O ATOM 206 OD2 ASP A 15 -7.473 -9.532 6.004 1.00 0.00 O ATOM 0 H ASP A 15 -6.231 -7.308 3.533 1.00 0.00 H new ATOM 0 HA ASP A 15 -7.253 -5.954 4.975 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.968 -7.819 7.010 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.265 -6.694 7.366 1.00 0.00 H new ATOM 211 N ILE A 16 -4.700 -4.731 5.021 1.00 0.00 N ATOM 212 CA ILE A 16 -3.768 -3.666 5.368 1.00 0.00 C ATOM 213 C ILE A 16 -4.199 -2.344 4.746 1.00 0.00 C ATOM 214 O ILE A 16 -5.001 -2.320 3.812 1.00 0.00 O ATOM 215 CB ILE A 16 -2.335 -3.994 4.903 1.00 0.00 C ATOM 216 CG1 ILE A 16 -2.013 -5.467 5.160 1.00 0.00 C ATOM 217 CG2 ILE A 16 -1.330 -3.097 5.609 1.00 0.00 C ATOM 218 CD1 ILE A 16 -2.025 -5.841 6.627 1.00 0.00 C ATOM 0 H ILE A 16 -4.718 -4.968 4.029 1.00 0.00 H new ATOM 0 HA ILE A 16 -3.776 -3.579 6.455 1.00 0.00 H new ATOM 0 HB ILE A 16 -2.268 -3.810 3.831 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -2.736 -6.087 4.629 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -1.032 -5.694 4.743 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.323 -3.341 5.270 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.548 -2.054 5.378 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.398 -3.252 6.686 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -1.788 -6.900 6.735 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.282 -5.247 7.160 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -3.013 -5.646 7.044 1.00 0.00 H new ATOM 230 N SER A 17 -3.661 -1.247 5.264 1.00 0.00 N ATOM 231 CA SER A 17 -3.993 0.076 4.754 1.00 0.00 C ATOM 232 C SER A 17 -2.730 0.883 4.475 1.00 0.00 C ATOM 233 O SER A 17 -1.649 0.556 4.969 1.00 0.00 O ATOM 234 CB SER A 17 -4.882 0.822 5.749 1.00 0.00 C ATOM 235 OG SER A 17 -4.660 0.366 7.072 1.00 0.00 O ATOM 0 H SER A 17 -2.994 -1.248 6.036 1.00 0.00 H new ATOM 0 HA SER A 17 -4.537 -0.049 3.817 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.680 1.892 5.691 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.930 0.680 5.483 1.00 0.00 H new ATOM 0 HG SER A 17 -5.239 0.860 7.690 1.00 0.00 H new ATOM 241 N PHE A 18 -2.873 1.936 3.679 1.00 0.00 N ATOM 242 CA PHE A 18 -1.755 2.789 3.327 1.00 0.00 C ATOM 243 C PHE A 18 -2.191 4.250 3.291 1.00 0.00 C ATOM 244 O PHE A 18 -3.270 4.573 2.798 1.00 0.00 O ATOM 245 CB PHE A 18 -1.194 2.372 1.968 1.00 0.00 C ATOM 246 CG PHE A 18 -0.561 1.009 1.978 1.00 0.00 C ATOM 247 CD1 PHE A 18 0.720 0.826 2.472 1.00 0.00 C ATOM 248 CD2 PHE A 18 -1.253 -0.090 1.494 1.00 0.00 C ATOM 249 CE1 PHE A 18 1.299 -0.430 2.483 1.00 0.00 C ATOM 250 CE2 PHE A 18 -0.680 -1.346 1.502 1.00 0.00 C ATOM 251 CZ PHE A 18 0.597 -1.517 1.997 1.00 0.00 C ATOM 0 H PHE A 18 -3.762 2.217 3.265 1.00 0.00 H new ATOM 0 HA PHE A 18 -0.977 2.680 4.083 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -1.997 2.386 1.231 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -0.455 3.106 1.647 1.00 0.00 H new ATOM 0 HD1 PHE A 18 1.272 1.673 2.852 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.253 0.038 1.106 1.00 0.00 H new ATOM 0 HE1 PHE A 18 2.298 -0.561 2.871 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -1.230 -2.194 1.121 1.00 0.00 H new ATOM 0 HZ PHE A 18 1.047 -2.499 2.005 1.00 0.00 H new ATOM 261 N ASN A 19 -1.350 5.127 3.817 1.00 0.00 N ATOM 262 CA ASN A 19 -1.653 6.555 3.842 1.00 0.00 C ATOM 263 C ASN A 19 -1.129 7.252 2.587 1.00 0.00 C ATOM 264 O ASN A 19 -1.072 8.480 2.528 1.00 0.00 O ATOM 265 CB ASN A 19 -1.049 7.204 5.089 1.00 0.00 C ATOM 266 CG ASN A 19 -1.943 8.282 5.669 1.00 0.00 C ATOM 267 OD1 ASN A 19 -1.528 9.430 5.830 1.00 0.00 O ATOM 268 ND2 ASN A 19 -3.179 7.918 5.989 1.00 0.00 N ATOM 0 H ASN A 19 -0.452 4.878 4.233 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.737 6.667 3.869 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.871 6.438 5.844 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.080 7.635 4.838 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -3.825 8.601 6.385 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -3.482 6.956 5.839 1.00 0.00 H new ATOM 275 N TYR A 20 -0.751 6.462 1.585 1.00 0.00 N ATOM 276 CA TYR A 20 -0.235 7.002 0.336 1.00 0.00 C ATOM 277 C TYR A 20 -0.445 6.012 -0.802 1.00 0.00 C ATOM 278 O TYR A 20 -0.033 4.855 -0.711 1.00 0.00 O ATOM 279 CB TYR A 20 1.251 7.335 0.473 1.00 0.00 C ATOM 280 CG TYR A 20 1.515 8.657 1.159 1.00 0.00 C ATOM 281 CD1 TYR A 20 0.896 9.822 0.724 1.00 0.00 C ATOM 282 CD2 TYR A 20 2.384 8.738 2.239 1.00 0.00 C ATOM 283 CE1 TYR A 20 1.136 11.032 1.348 1.00 0.00 C ATOM 284 CE2 TYR A 20 2.629 9.944 2.868 1.00 0.00 C ATOM 285 CZ TYR A 20 2.003 11.087 2.419 1.00 0.00 C ATOM 286 OH TYR A 20 2.244 12.289 3.043 1.00 0.00 O ATOM 0 H TYR A 20 -0.794 5.443 1.617 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.781 7.917 0.107 1.00 0.00 H new ATOM 0 HB2 TYR A 20 1.743 6.540 1.033 1.00 0.00 H new ATOM 0 HB3 TYR A 20 1.704 7.353 -0.518 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.217 9.782 -0.115 1.00 0.00 H new ATOM 0 HD2 TYR A 20 2.876 7.844 2.593 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.647 11.929 0.999 1.00 0.00 H new ATOM 0 HE2 TYR A 20 3.307 9.991 3.707 1.00 0.00 H new ATOM 0 HH TYR A 20 2.877 12.154 3.779 1.00 0.00 H new ATOM 296 N VAL A 21 -1.082 6.468 -1.874 1.00 0.00 N ATOM 297 CA VAL A 21 -1.337 5.613 -3.028 1.00 0.00 C ATOM 298 C VAL A 21 -0.046 4.964 -3.514 1.00 0.00 C ATOM 299 O VAL A 21 -0.060 3.867 -4.072 1.00 0.00 O ATOM 300 CB VAL A 21 -1.975 6.399 -4.191 1.00 0.00 C ATOM 301 CG1 VAL A 21 -2.546 5.445 -5.228 1.00 0.00 C ATOM 302 CG2 VAL A 21 -3.053 7.342 -3.678 1.00 0.00 C ATOM 0 H VAL A 21 -1.431 7.422 -1.969 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.036 4.842 -2.704 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.198 6.999 -4.665 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.992 6.017 -6.042 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -1.748 4.816 -5.622 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.308 4.818 -4.765 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.489 7.886 -4.516 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.830 6.767 -3.175 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.613 8.050 -2.975 1.00 0.00 H new ATOM 312 N LYS A 22 1.071 5.647 -3.285 1.00 0.00 N ATOM 313 CA LYS A 22 2.375 5.136 -3.685 1.00 0.00 C ATOM 314 C LYS A 22 2.719 3.880 -2.898 1.00 0.00 C ATOM 315 O LYS A 22 3.256 2.918 -3.447 1.00 0.00 O ATOM 316 CB LYS A 22 3.454 6.201 -3.472 1.00 0.00 C ATOM 317 CG LYS A 22 4.841 5.755 -3.904 1.00 0.00 C ATOM 318 CD LYS A 22 5.603 5.116 -2.754 1.00 0.00 C ATOM 319 CE LYS A 22 7.085 5.449 -2.815 1.00 0.00 C ATOM 320 NZ LYS A 22 7.429 6.611 -1.950 1.00 0.00 N ATOM 0 H LYS A 22 1.098 6.556 -2.824 1.00 0.00 H new ATOM 0 HA LYS A 22 2.334 4.884 -4.745 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.181 7.099 -4.026 1.00 0.00 H new ATOM 0 HB3 LYS A 22 3.481 6.473 -2.417 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.756 5.044 -4.726 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.399 6.612 -4.280 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.190 5.461 -1.806 1.00 0.00 H new ATOM 0 HD3 LYS A 22 5.470 4.035 -2.785 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.665 4.580 -2.504 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.366 5.668 -3.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.448 6.806 -2.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 6.895 7.447 -2.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.185 6.393 -0.963 1.00 0.00 H new ATOM 334 N THR A 23 2.400 3.894 -1.608 1.00 0.00 N ATOM 335 CA THR A 23 2.672 2.751 -0.748 1.00 0.00 C ATOM 336 C THR A 23 1.798 1.570 -1.142 1.00 0.00 C ATOM 337 O THR A 23 2.255 0.428 -1.166 1.00 0.00 O ATOM 338 CB THR A 23 2.439 3.115 0.718 1.00 0.00 C ATOM 339 OG1 THR A 23 2.624 4.503 0.926 1.00 0.00 O ATOM 340 CG2 THR A 23 3.357 2.381 1.671 1.00 0.00 C ATOM 0 H THR A 23 1.954 4.682 -1.138 1.00 0.00 H new ATOM 0 HA THR A 23 3.717 2.469 -0.873 1.00 0.00 H new ATOM 0 HB THR A 23 1.412 2.818 0.929 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.453 4.718 1.867 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.138 2.686 2.694 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.201 1.307 1.571 1.00 0.00 H new ATOM 0 HG23 THR A 23 4.394 2.621 1.435 1.00 0.00 H new ATOM 348 N TYR A 24 0.543 1.854 -1.465 1.00 0.00 N ATOM 349 CA TYR A 24 -0.386 0.813 -1.875 1.00 0.00 C ATOM 350 C TYR A 24 0.095 0.169 -3.167 1.00 0.00 C ATOM 351 O TYR A 24 -0.132 -1.017 -3.408 1.00 0.00 O ATOM 352 CB TYR A 24 -1.788 1.391 -2.059 1.00 0.00 C ATOM 353 CG TYR A 24 -2.858 0.340 -2.249 1.00 0.00 C ATOM 354 CD1 TYR A 24 -2.888 -0.799 -1.454 1.00 0.00 C ATOM 355 CD2 TYR A 24 -3.837 0.487 -3.223 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.864 -1.763 -1.625 1.00 0.00 C ATOM 357 CE2 TYR A 24 -4.817 -0.473 -3.399 1.00 0.00 C ATOM 358 CZ TYR A 24 -4.826 -1.595 -2.599 1.00 0.00 C ATOM 359 OH TYR A 24 -5.800 -2.552 -2.771 1.00 0.00 O ATOM 0 H TYR A 24 0.147 2.794 -1.451 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.428 0.052 -1.095 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.038 1.998 -1.189 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.787 2.056 -2.923 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.137 -0.933 -0.690 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -3.833 1.364 -3.853 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.873 -2.643 -0.999 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -5.572 -0.344 -4.160 1.00 0.00 H new ATOM 0 HH TYR A 24 -6.599 -2.301 -2.263 1.00 0.00 H new ATOM 369 N LEU A 25 0.780 0.959 -3.988 1.00 0.00 N ATOM 370 CA LEU A 25 1.318 0.466 -5.247 1.00 0.00 C ATOM 371 C LEU A 25 2.552 -0.381 -4.980 1.00 0.00 C ATOM 372 O LEU A 25 2.731 -1.448 -5.567 1.00 0.00 O ATOM 373 CB LEU A 25 1.670 1.632 -6.173 1.00 0.00 C ATOM 374 CG LEU A 25 0.496 2.205 -6.968 1.00 0.00 C ATOM 375 CD1 LEU A 25 0.898 3.499 -7.659 1.00 0.00 C ATOM 376 CD2 LEU A 25 -0.004 1.189 -7.984 1.00 0.00 C ATOM 0 H LEU A 25 0.975 1.943 -3.802 1.00 0.00 H new ATOM 0 HA LEU A 25 0.561 -0.146 -5.737 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.109 2.431 -5.575 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.436 1.301 -6.874 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.315 2.426 -6.274 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.049 3.891 -8.219 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.208 4.229 -6.912 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.725 3.305 -8.342 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.840 1.613 -8.541 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.802 0.937 -8.674 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -0.333 0.288 -7.466 1.00 0.00 H new ATOM 388 N ALA A 26 3.397 0.106 -4.078 1.00 0.00 N ATOM 389 CA ALA A 26 4.614 -0.597 -3.712 1.00 0.00 C ATOM 390 C ALA A 26 4.295 -1.938 -3.063 1.00 0.00 C ATOM 391 O ALA A 26 5.053 -2.898 -3.201 1.00 0.00 O ATOM 392 CB ALA A 26 5.456 0.259 -2.778 1.00 0.00 C ATOM 0 H ALA A 26 3.258 0.989 -3.587 1.00 0.00 H new ATOM 0 HA ALA A 26 5.184 -0.789 -4.621 1.00 0.00 H new ATOM 0 HB1 ALA A 26 6.365 -0.280 -2.511 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.720 1.191 -3.278 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.887 0.480 -1.875 1.00 0.00 H new ATOM 398 N HIS A 27 3.169 -2.004 -2.355 1.00 0.00 N ATOM 399 CA HIS A 27 2.766 -3.237 -1.690 1.00 0.00 C ATOM 400 C HIS A 27 2.384 -4.305 -2.713 1.00 0.00 C ATOM 401 O HIS A 27 2.740 -5.473 -2.567 1.00 0.00 O ATOM 402 CB HIS A 27 1.595 -2.981 -0.737 1.00 0.00 C ATOM 403 CG HIS A 27 0.969 -4.238 -0.218 1.00 0.00 C ATOM 404 ND1 HIS A 27 1.497 -4.995 0.804 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.149 -4.888 -0.627 1.00 0.00 C ATOM 406 CE1 HIS A 27 0.704 -6.061 0.977 1.00 0.00 C ATOM 407 NE2 HIS A 27 -0.310 -6.043 0.133 1.00 0.00 N ATOM 0 H HIS A 27 2.525 -1.223 -2.229 1.00 0.00 H new ATOM 0 HA HIS A 27 3.616 -3.598 -1.110 1.00 0.00 H new ATOM 0 HB2 HIS A 27 1.944 -2.383 0.105 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.837 -2.392 -1.254 1.00 0.00 H new ATOM 0 HD1 HIS A 27 2.342 -4.782 1.335 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.809 -4.561 -1.417 1.00 0.00 H new ATOM 0 HE1 HIS A 27 0.873 -6.834 1.712 1.00 0.00 H new ATOM 415 N LYS A 28 1.655 -3.898 -3.747 1.00 0.00 N ATOM 416 CA LYS A 28 1.227 -4.825 -4.787 1.00 0.00 C ATOM 417 C LYS A 28 2.395 -5.207 -5.688 1.00 0.00 C ATOM 418 O LYS A 28 2.474 -6.335 -6.175 1.00 0.00 O ATOM 419 CB LYS A 28 0.106 -4.205 -5.622 1.00 0.00 C ATOM 420 CG LYS A 28 -0.862 -5.227 -6.196 1.00 0.00 C ATOM 421 CD LYS A 28 -1.358 -4.813 -7.572 1.00 0.00 C ATOM 422 CE LYS A 28 -0.463 -5.360 -8.674 1.00 0.00 C ATOM 423 NZ LYS A 28 -1.214 -5.576 -9.942 1.00 0.00 N ATOM 0 H LYS A 28 1.349 -2.935 -3.887 1.00 0.00 H new ATOM 0 HA LYS A 28 0.854 -5.728 -4.303 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.448 -3.499 -5.004 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.546 -3.635 -6.440 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.371 -6.198 -6.262 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.711 -5.344 -5.522 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.377 -5.173 -7.716 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.392 -3.725 -7.636 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.359 -4.667 -8.852 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.021 -6.302 -8.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -0.569 -5.949 -10.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.983 -6.257 -9.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -1.615 -4.673 -10.266 1.00 0.00 H new ATOM 437 N GLN A 29 3.301 -4.259 -5.907 1.00 0.00 N ATOM 438 CA GLN A 29 4.465 -4.494 -6.753 1.00 0.00 C ATOM 439 C GLN A 29 5.612 -5.137 -5.971 1.00 0.00 C ATOM 440 O GLN A 29 6.582 -5.610 -6.561 1.00 0.00 O ATOM 441 CB GLN A 29 4.936 -3.178 -7.377 1.00 0.00 C ATOM 442 CG GLN A 29 5.340 -3.308 -8.837 1.00 0.00 C ATOM 443 CD GLN A 29 6.780 -3.751 -9.007 1.00 0.00 C ATOM 444 OE1 GLN A 29 7.056 -4.925 -9.251 1.00 0.00 O ATOM 445 NE2 GLN A 29 7.708 -2.809 -8.876 1.00 0.00 N ATOM 0 H GLN A 29 3.251 -3.321 -5.510 1.00 0.00 H new ATOM 0 HA GLN A 29 4.167 -5.186 -7.541 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.138 -2.440 -7.294 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.783 -2.798 -6.807 1.00 0.00 H new ATOM 0 HG2 GLN A 29 4.683 -4.025 -9.329 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.197 -2.350 -9.336 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.434 -1.848 -8.674 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.695 -3.047 -8.978 1.00 0.00 H new ATOM 454 N PHE A 30 5.505 -5.146 -4.644 1.00 0.00 N ATOM 455 CA PHE A 30 6.547 -5.728 -3.802 1.00 0.00 C ATOM 456 C PHE A 30 6.036 -6.952 -3.046 1.00 0.00 C ATOM 457 O PHE A 30 6.671 -8.007 -3.056 1.00 0.00 O ATOM 458 CB PHE A 30 7.069 -4.686 -2.812 1.00 0.00 C ATOM 459 CG PHE A 30 8.339 -5.097 -2.122 1.00 0.00 C ATOM 460 CD1 PHE A 30 9.431 -5.534 -2.855 1.00 0.00 C ATOM 461 CD2 PHE A 30 8.440 -5.046 -0.741 1.00 0.00 C ATOM 462 CE1 PHE A 30 10.600 -5.912 -2.224 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.608 -5.422 -0.104 1.00 0.00 C ATOM 464 CZ PHE A 30 10.689 -5.856 -0.846 1.00 0.00 C ATOM 0 H PHE A 30 4.712 -4.759 -4.131 1.00 0.00 H new ATOM 0 HA PHE A 30 7.360 -6.048 -4.453 1.00 0.00 H new ATOM 0 HB2 PHE A 30 7.239 -3.748 -3.340 1.00 0.00 H new ATOM 0 HB3 PHE A 30 6.303 -4.494 -2.061 1.00 0.00 H new ATOM 0 HD1 PHE A 30 9.367 -5.579 -3.932 1.00 0.00 H new ATOM 0 HD2 PHE A 30 7.597 -4.709 -0.156 1.00 0.00 H new ATOM 0 HE1 PHE A 30 11.444 -6.251 -2.807 1.00 0.00 H new ATOM 0 HE2 PHE A 30 9.675 -5.376 0.973 1.00 0.00 H new ATOM 0 HZ PHE A 30 11.602 -6.151 -0.350 1.00 0.00 H new ATOM 474 N TYR A 31 4.894 -6.804 -2.383 1.00 0.00 N ATOM 475 CA TYR A 31 4.310 -7.898 -1.616 1.00 0.00 C ATOM 476 C TYR A 31 3.677 -8.940 -2.533 1.00 0.00 C ATOM 477 O TYR A 31 3.894 -10.140 -2.365 1.00 0.00 O ATOM 478 CB TYR A 31 3.261 -7.360 -0.640 1.00 0.00 C ATOM 479 CG TYR A 31 3.237 -8.088 0.685 1.00 0.00 C ATOM 480 CD1 TYR A 31 2.557 -9.293 0.825 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.893 -7.573 1.796 1.00 0.00 C ATOM 482 CE1 TYR A 31 2.533 -9.962 2.034 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.873 -8.236 3.007 1.00 0.00 C ATOM 484 CZ TYR A 31 3.192 -9.429 3.121 1.00 0.00 C ATOM 485 OH TYR A 31 3.170 -10.093 4.327 1.00 0.00 O ATOM 0 H TYR A 31 4.355 -5.938 -2.361 1.00 0.00 H new ATOM 0 HA TYR A 31 5.112 -8.378 -1.055 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.453 -6.302 -0.460 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.276 -7.431 -1.102 1.00 0.00 H new ATOM 0 HD1 TYR A 31 2.039 -9.713 -0.025 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.428 -6.638 1.711 1.00 0.00 H new ATOM 0 HE1 TYR A 31 2.001 -10.897 2.127 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.388 -7.822 3.861 1.00 0.00 H new ATOM 0 HH TYR A 31 3.683 -9.585 4.990 1.00 0.00 H new ATOM 495 N HIS A 32 2.893 -8.476 -3.500 1.00 0.00 N ATOM 496 CA HIS A 32 2.228 -9.375 -4.438 1.00 0.00 C ATOM 497 C HIS A 32 3.037 -9.530 -5.725 1.00 0.00 C ATOM 498 O HIS A 32 2.506 -9.952 -6.753 1.00 0.00 O ATOM 499 CB HIS A 32 0.826 -8.858 -4.759 1.00 0.00 C ATOM 500 CG HIS A 32 -0.084 -8.821 -3.570 1.00 0.00 C ATOM 501 ND1 HIS A 32 -1.056 -9.764 -3.313 1.00 0.00 N ATOM 502 CD2 HIS A 32 -0.156 -7.926 -2.553 1.00 0.00 C ATOM 503 CE1 HIS A 32 -1.674 -9.418 -2.176 1.00 0.00 C ATOM 504 NE2 HIS A 32 -1.165 -8.310 -1.676 1.00 0.00 N ATOM 0 H HIS A 32 2.702 -7.486 -3.655 1.00 0.00 H new ATOM 0 HA HIS A 32 2.150 -10.355 -3.967 1.00 0.00 H new ATOM 0 HB2 HIS A 32 0.904 -7.855 -5.178 1.00 0.00 H new ATOM 0 HB3 HIS A 32 0.381 -9.490 -5.527 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.471 -7.054 -2.442 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.484 -9.974 -1.728 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -1.452 -7.832 -0.822 1.00 0.00 H new