USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=12 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 -136:sc= 0.325 USER MOD Set 1.2: A 14 CYS SG : rot 163:sc= 1.06 USER MOD Set 1.3: A 27 HIS : no HE2:sc= -1.14 X(o=0.67,f=0.55) USER MOD Set 1.4: A 32 CYS SG : rot 41:sc= 0.424 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0779 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.0223 USER MOD Single : A 17 SER OG : rot 180:sc=-0.00215 USER MOD Single : A 19 ASN : amide:sc= -0.0101 X(o=-0.01,f=0) 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=-0.00544 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -2.79 X(o=-2.8,f=-2.7!) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 133 N TYR A 10 -6.706 0.956 -4.102 1.00 0.00 N ATOM 134 CA TYR A 10 -7.653 -0.097 -3.755 1.00 0.00 C ATOM 135 C TYR A 10 -7.178 -1.447 -4.285 1.00 0.00 C ATOM 136 O TYR A 10 -7.344 -1.753 -5.465 1.00 0.00 O ATOM 137 CB TYR A 10 -9.039 0.229 -4.318 1.00 0.00 C ATOM 138 CG TYR A 10 -10.080 -0.828 -4.025 1.00 0.00 C ATOM 139 CD1 TYR A 10 -10.335 -1.236 -2.723 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.807 -1.417 -5.052 1.00 0.00 C ATOM 141 CE1 TYR A 10 -11.286 -2.202 -2.451 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.759 -2.384 -4.788 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.994 -2.772 -3.487 1.00 0.00 C ATOM 144 OH TYR A 10 -12.941 -3.734 -3.220 1.00 0.00 O ATOM 0 HA TYR A 10 -7.716 -0.155 -2.668 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.374 1.180 -3.905 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -8.961 0.360 -5.397 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.781 -0.792 -1.909 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.626 -1.115 -6.073 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -11.473 -2.508 -1.432 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.316 -2.833 -5.597 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.350 -4.032 -4.059 1.00 0.00 H new ATOM 154 N CYS A 11 -6.587 -2.249 -3.405 1.00 0.00 N ATOM 155 CA CYS A 11 -6.089 -3.565 -3.788 1.00 0.00 C ATOM 156 C CYS A 11 -7.203 -4.604 -3.722 1.00 0.00 C ATOM 157 O CYS A 11 -7.486 -5.160 -2.662 1.00 0.00 O ATOM 158 CB CYS A 11 -4.929 -3.980 -2.881 1.00 0.00 C ATOM 159 SG CYS A 11 -3.735 -5.108 -3.670 1.00 0.00 S ATOM 0 H CYS A 11 -6.442 -2.011 -2.424 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.730 -3.508 -4.816 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.403 -3.085 -2.550 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.333 -4.461 -1.990 1.00 0.00 H new ATOM 0 HG CYS A 11 -3.425 -6.060 -2.841 1.00 0.00 H new ATOM 164 N SER A 12 -7.835 -4.857 -4.863 1.00 0.00 N ATOM 165 CA SER A 12 -8.922 -5.826 -4.940 1.00 0.00 C ATOM 166 C SER A 12 -8.456 -7.211 -4.505 1.00 0.00 C ATOM 167 O SER A 12 -9.171 -7.926 -3.804 1.00 0.00 O ATOM 168 CB SER A 12 -9.480 -5.886 -6.363 1.00 0.00 C ATOM 169 OG SER A 12 -9.255 -4.668 -7.051 1.00 0.00 O ATOM 0 H SER A 12 -7.612 -4.403 -5.749 1.00 0.00 H new ATOM 0 HA SER A 12 -9.710 -5.501 -4.260 1.00 0.00 H new ATOM 0 HB2 SER A 12 -9.011 -6.706 -6.907 1.00 0.00 H new ATOM 0 HB3 SER A 12 -10.549 -6.096 -6.329 1.00 0.00 H new ATOM 0 HG SER A 12 -9.619 -4.733 -7.958 1.00 0.00 H new ATOM 175 N THR A 13 -7.252 -7.585 -4.927 1.00 0.00 N ATOM 176 CA THR A 13 -6.692 -8.887 -4.581 1.00 0.00 C ATOM 177 C THR A 13 -6.609 -9.058 -3.068 1.00 0.00 C ATOM 178 O THR A 13 -6.984 -10.101 -2.530 1.00 0.00 O ATOM 179 CB THR A 13 -5.303 -9.048 -5.202 1.00 0.00 C ATOM 180 OG1 THR A 13 -5.265 -8.487 -6.502 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.861 -10.492 -5.312 1.00 0.00 C ATOM 0 H THR A 13 -6.646 -7.006 -5.508 1.00 0.00 H new ATOM 0 HA THR A 13 -7.352 -9.657 -4.979 1.00 0.00 H new ATOM 0 HB THR A 13 -4.624 -8.526 -4.528 1.00 0.00 H new ATOM 0 HG1 THR A 13 -4.368 -8.599 -6.880 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.868 -10.536 -5.760 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.831 -10.940 -4.319 1.00 0.00 H new ATOM 0 HG23 THR A 13 -5.565 -11.042 -5.936 1.00 0.00 H new ATOM 189 N CYS A 14 -6.116 -8.029 -2.390 1.00 0.00 N ATOM 190 CA CYS A 14 -5.981 -8.059 -0.942 1.00 0.00 C ATOM 191 C CYS A 14 -7.302 -7.709 -0.260 1.00 0.00 C ATOM 192 O CYS A 14 -7.542 -8.097 0.883 1.00 0.00 O ATOM 193 CB CYS A 14 -4.897 -7.077 -0.507 1.00 0.00 C ATOM 194 SG CYS A 14 -3.202 -7.617 -0.896 1.00 0.00 S ATOM 0 H CYS A 14 -5.802 -7.161 -2.823 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.701 -9.069 -0.644 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.079 -6.116 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.978 -6.917 0.568 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.397 -6.598 -0.835 1.00 0.00 H new ATOM 199 N ASP A 15 -8.152 -6.972 -0.971 1.00 0.00 N ATOM 200 CA ASP A 15 -9.451 -6.560 -0.443 1.00 0.00 C ATOM 201 C ASP A 15 -9.293 -5.415 0.554 1.00 0.00 C ATOM 202 O ASP A 15 -9.775 -5.489 1.685 1.00 0.00 O ATOM 203 CB ASP A 15 -10.165 -7.742 0.223 1.00 0.00 C ATOM 204 CG ASP A 15 -11.674 -7.639 0.116 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.217 -7.971 -0.959 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.312 -7.228 1.108 1.00 0.00 O ATOM 0 H ASP A 15 -7.963 -6.646 -1.919 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.057 -6.211 -1.279 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.833 -8.671 -0.240 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.880 -7.790 1.274 1.00 0.00 H new ATOM 211 N ILE A 16 -8.616 -4.354 0.124 1.00 0.00 N ATOM 212 CA ILE A 16 -8.396 -3.191 0.976 1.00 0.00 C ATOM 213 C ILE A 16 -8.288 -1.917 0.144 1.00 0.00 C ATOM 214 O ILE A 16 -8.078 -1.971 -1.067 1.00 0.00 O ATOM 215 CB ILE A 16 -7.117 -3.341 1.828 1.00 0.00 C ATOM 216 CG1 ILE A 16 -6.965 -4.781 2.322 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.148 -2.374 3.002 1.00 0.00 C ATOM 218 CD1 ILE A 16 -5.721 -5.007 3.155 1.00 0.00 C ATOM 0 H ILE A 16 -8.211 -4.276 -0.809 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.257 -3.123 1.641 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.256 -3.101 1.204 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -7.841 -5.048 2.913 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -6.943 -5.451 1.462 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -6.240 -2.491 3.594 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.209 -1.351 2.630 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.017 -2.586 3.625 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -5.679 -6.049 3.471 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.838 -4.772 2.561 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.750 -4.363 4.034 1.00 0.00 H new ATOM 230 N SER A 17 -8.434 -0.773 0.803 1.00 0.00 N ATOM 231 CA SER A 17 -8.353 0.517 0.127 1.00 0.00 C ATOM 232 C SER A 17 -7.619 1.537 0.990 1.00 0.00 C ATOM 233 O SER A 17 -7.552 1.397 2.211 1.00 0.00 O ATOM 234 CB SER A 17 -9.755 1.030 -0.208 1.00 0.00 C ATOM 235 OG SER A 17 -9.760 1.733 -1.439 1.00 0.00 O ATOM 0 H SER A 17 -8.609 -0.712 1.806 1.00 0.00 H new ATOM 0 HA SER A 17 -7.793 0.380 -0.798 1.00 0.00 H new ATOM 0 HB2 SER A 17 -10.449 0.191 -0.262 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.106 1.684 0.590 1.00 0.00 H new ATOM 0 HG SER A 17 -10.667 2.049 -1.632 1.00 0.00 H new ATOM 241 N PHE A 18 -7.068 2.562 0.349 1.00 0.00 N ATOM 242 CA PHE A 18 -6.337 3.603 1.061 1.00 0.00 C ATOM 243 C PHE A 18 -6.680 4.984 0.511 1.00 0.00 C ATOM 244 O PHE A 18 -6.765 5.177 -0.701 1.00 0.00 O ATOM 245 CB PHE A 18 -4.830 3.362 0.955 1.00 0.00 C ATOM 246 CG PHE A 18 -4.439 1.917 1.084 1.00 0.00 C ATOM 247 CD1 PHE A 18 -4.669 1.225 2.262 1.00 0.00 C ATOM 248 CD2 PHE A 18 -3.844 1.249 0.025 1.00 0.00 C ATOM 249 CE1 PHE A 18 -4.313 -0.104 2.383 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.485 -0.080 0.139 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.720 -0.758 1.320 1.00 0.00 C ATOM 0 H PHE A 18 -7.114 2.694 -0.661 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.632 3.565 2.109 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.477 3.741 -0.004 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.324 3.937 1.730 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -5.132 1.731 3.096 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -3.659 1.774 -0.900 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -4.498 -0.631 3.307 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.021 -0.588 -0.693 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.441 -1.797 1.412 1.00 0.00 H new ATOM 261 N ASN A 19 -6.875 5.941 1.412 1.00 0.00 N ATOM 262 CA ASN A 19 -7.206 7.305 1.017 1.00 0.00 C ATOM 263 C ASN A 19 -5.969 8.037 0.504 1.00 0.00 C ATOM 264 O ASN A 19 -6.075 8.977 -0.284 1.00 0.00 O ATOM 265 CB ASN A 19 -7.811 8.067 2.197 1.00 0.00 C ATOM 266 CG ASN A 19 -8.931 7.296 2.870 1.00 0.00 C ATOM 267 OD1 ASN A 19 -8.920 7.096 4.085 1.00 0.00 O ATOM 268 ND2 ASN A 19 -9.906 6.860 2.081 1.00 0.00 N ATOM 0 H ASN A 19 -6.810 5.797 2.420 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.938 7.257 0.211 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -7.030 8.280 2.927 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.192 9.027 1.849 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -10.687 6.336 2.477 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.874 7.049 1.079 1.00 0.00 H new ATOM 275 N TYR A 20 -4.797 7.601 0.956 1.00 0.00 N ATOM 276 CA TYR A 20 -3.540 8.214 0.543 1.00 0.00 C ATOM 277 C TYR A 20 -2.778 7.301 -0.410 1.00 0.00 C ATOM 278 O TYR A 20 -2.595 6.115 -0.136 1.00 0.00 O ATOM 279 CB TYR A 20 -2.677 8.531 1.766 1.00 0.00 C ATOM 280 CG TYR A 20 -3.365 9.415 2.781 1.00 0.00 C ATOM 281 CD1 TYR A 20 -4.319 8.898 3.649 1.00 0.00 C ATOM 282 CD2 TYR A 20 -3.061 10.768 2.871 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.950 9.703 4.577 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.687 11.579 3.798 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.631 11.042 4.648 1.00 0.00 C ATOM 286 OH TYR A 20 -5.257 11.847 5.573 1.00 0.00 O ATOM 0 H TYR A 20 -4.692 6.825 1.609 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.771 9.142 0.020 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.387 7.597 2.247 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.759 9.018 1.436 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -4.571 7.849 3.597 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.324 11.192 2.206 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -5.690 9.285 5.244 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.438 12.628 3.857 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.918 12.763 5.493 1.00 0.00 H new ATOM 296 N VAL A 21 -2.333 7.861 -1.530 1.00 0.00 N ATOM 297 CA VAL A 21 -1.588 7.097 -2.523 1.00 0.00 C ATOM 298 C VAL A 21 -0.329 6.490 -1.913 1.00 0.00 C ATOM 299 O VAL A 21 0.073 5.382 -2.270 1.00 0.00 O ATOM 300 CB VAL A 21 -1.193 7.973 -3.727 1.00 0.00 C ATOM 301 CG1 VAL A 21 -0.549 7.127 -4.817 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.403 8.720 -4.268 1.00 0.00 C ATOM 0 H VAL A 21 -2.476 8.841 -1.772 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.245 6.298 -2.868 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.463 8.709 -3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -0.277 7.764 -5.659 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.346 6.645 -4.423 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.254 6.366 -5.151 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.102 9.333 -5.118 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.160 8.004 -4.587 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.815 9.360 -3.487 1.00 0.00 H new ATOM 312 N LYS A 22 0.285 7.220 -0.988 1.00 0.00 N ATOM 313 CA LYS A 22 1.497 6.750 -0.324 1.00 0.00 C ATOM 314 C LYS A 22 1.268 5.386 0.316 1.00 0.00 C ATOM 315 O LYS A 22 2.177 4.558 0.386 1.00 0.00 O ATOM 316 CB LYS A 22 1.948 7.757 0.736 1.00 0.00 C ATOM 317 CG LYS A 22 2.108 9.172 0.203 1.00 0.00 C ATOM 318 CD LYS A 22 0.906 10.036 0.548 1.00 0.00 C ATOM 319 CE LYS A 22 0.542 10.965 -0.599 1.00 0.00 C ATOM 320 NZ LYS A 22 1.528 12.072 -0.753 1.00 0.00 N ATOM 0 H LYS A 22 -0.036 8.138 -0.681 1.00 0.00 H new ATOM 0 HA LYS A 22 2.280 6.653 -1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.223 7.764 1.550 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.897 7.427 1.158 1.00 0.00 H new ATOM 0 HG2 LYS A 22 3.010 9.619 0.620 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.237 9.142 -0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.054 9.399 0.786 1.00 0.00 H new ATOM 0 HD3 LYS A 22 1.123 10.624 1.440 1.00 0.00 H new ATOM 0 HE2 LYS A 22 0.490 10.394 -1.526 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -0.450 11.384 -0.426 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.244 12.683 -1.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.560 12.633 0.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.470 11.674 -0.943 1.00 0.00 H new ATOM 334 N THR A 23 0.044 5.158 0.779 1.00 0.00 N ATOM 335 CA THR A 23 -0.314 3.895 1.409 1.00 0.00 C ATOM 336 C THR A 23 -0.232 2.751 0.406 1.00 0.00 C ATOM 337 O THR A 23 0.376 1.715 0.677 1.00 0.00 O ATOM 338 CB THR A 23 -1.726 3.976 1.987 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.887 5.153 2.759 1.00 0.00 O ATOM 340 CG2 THR A 23 -2.083 2.797 2.866 1.00 0.00 C ATOM 0 H THR A 23 -0.718 5.834 0.729 1.00 0.00 H new ATOM 0 HA THR A 23 0.393 3.703 2.216 1.00 0.00 H new ATOM 0 HB THR A 23 -2.390 3.978 1.123 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.798 5.186 3.118 1.00 0.00 H new ATOM 0 HG21 THR A 23 -3.098 2.919 3.243 1.00 0.00 H new ATOM 0 HG22 THR A 23 -2.019 1.877 2.285 1.00 0.00 H new ATOM 0 HG23 THR A 23 -1.389 2.745 3.704 1.00 0.00 H new ATOM 348 N TYR A 24 -0.846 2.949 -0.756 1.00 0.00 N ATOM 349 CA TYR A 24 -0.840 1.936 -1.804 1.00 0.00 C ATOM 350 C TYR A 24 0.574 1.701 -2.313 1.00 0.00 C ATOM 351 O TYR A 24 0.939 0.582 -2.674 1.00 0.00 O ATOM 352 CB TYR A 24 -1.745 2.363 -2.960 1.00 0.00 C ATOM 353 CG TYR A 24 -2.200 1.212 -3.829 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.298 0.440 -3.472 1.00 0.00 C ATOM 355 CD2 TYR A 24 -1.531 0.898 -5.005 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.716 -0.613 -4.263 1.00 0.00 C ATOM 357 CE2 TYR A 24 -1.943 -0.152 -5.801 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.035 -0.905 -5.427 1.00 0.00 C ATOM 359 OH TYR A 24 -3.449 -1.952 -6.217 1.00 0.00 O ATOM 0 H TYR A 24 -1.353 3.801 -0.995 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.219 1.005 -1.382 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.621 2.871 -2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.214 3.086 -3.578 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -3.834 0.666 -2.562 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.674 1.485 -5.302 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.571 -1.204 -3.972 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -1.412 -0.382 -6.713 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.863 -2.023 -7.000 1.00 0.00 H new ATOM 369 N LEU A 25 1.367 2.766 -2.336 1.00 0.00 N ATOM 370 CA LEU A 25 2.748 2.679 -2.796 1.00 0.00 C ATOM 371 C LEU A 25 3.534 1.691 -1.947 1.00 0.00 C ATOM 372 O LEU A 25 3.999 0.664 -2.439 1.00 0.00 O ATOM 373 CB LEU A 25 3.412 4.057 -2.751 1.00 0.00 C ATOM 374 CG LEU A 25 2.913 5.051 -3.800 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.594 6.400 -3.623 1.00 0.00 C ATOM 376 CD2 LEU A 25 3.151 4.511 -5.202 1.00 0.00 C ATOM 0 H LEU A 25 1.078 3.699 -2.042 1.00 0.00 H new ATOM 0 HA LEU A 25 2.744 2.324 -3.827 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.255 4.487 -1.762 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.487 3.929 -2.876 1.00 0.00 H new ATOM 0 HG LEU A 25 1.840 5.188 -3.663 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.227 7.095 -4.378 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.372 6.792 -2.630 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.672 6.281 -3.733 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.790 5.232 -5.936 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.218 4.345 -5.352 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.616 3.569 -5.325 1.00 0.00 H new ATOM 388 N ALA A 26 3.669 2.007 -0.667 1.00 0.00 N ATOM 389 CA ALA A 26 4.389 1.148 0.262 1.00 0.00 C ATOM 390 C ALA A 26 3.784 -0.251 0.294 1.00 0.00 C ATOM 391 O ALA A 26 4.447 -1.218 0.669 1.00 0.00 O ATOM 392 CB ALA A 26 4.392 1.760 1.655 1.00 0.00 C ATOM 0 H ALA A 26 3.288 2.855 -0.247 1.00 0.00 H new ATOM 0 HA ALA A 26 5.419 1.062 -0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.934 1.106 2.338 1.00 0.00 H new ATOM 0 HB2 ALA A 26 4.878 2.735 1.623 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.366 1.878 2.003 1.00 0.00 H new ATOM 398 N HIS A 27 2.520 -0.348 -0.105 1.00 0.00 N ATOM 399 CA HIS A 27 1.819 -1.625 -0.127 1.00 0.00 C ATOM 400 C HIS A 27 2.290 -2.479 -1.299 1.00 0.00 C ATOM 401 O HIS A 27 2.845 -3.560 -1.105 1.00 0.00 O ATOM 402 CB HIS A 27 0.307 -1.395 -0.218 1.00 0.00 C ATOM 403 CG HIS A 27 -0.496 -2.658 -0.270 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.094 -3.234 0.830 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.799 -3.461 -1.323 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.726 -4.342 0.421 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.578 -4.525 -0.877 1.00 0.00 N ATOM 0 H HIS A 27 1.960 0.445 -0.418 1.00 0.00 H new ATOM 0 HA HIS A 27 2.043 -2.156 0.798 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.014 -0.807 0.642 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.092 -0.802 -1.107 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.061 -2.880 1.786 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.485 -3.300 -2.344 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.284 -5.000 1.070 1.00 0.00 H new ATOM 415 N LYS A 28 2.072 -1.987 -2.512 1.00 0.00 N ATOM 416 CA LYS A 28 2.482 -2.709 -3.709 1.00 0.00 C ATOM 417 C LYS A 28 4.001 -2.842 -3.772 1.00 0.00 C ATOM 418 O LYS A 28 4.530 -3.672 -4.511 1.00 0.00 O ATOM 419 CB LYS A 28 1.966 -1.998 -4.962 1.00 0.00 C ATOM 420 CG LYS A 28 2.368 -0.534 -5.040 1.00 0.00 C ATOM 421 CD LYS A 28 3.546 -0.328 -5.980 1.00 0.00 C ATOM 422 CE LYS A 28 3.414 0.970 -6.762 1.00 0.00 C ATOM 423 NZ LYS A 28 3.865 0.816 -8.173 1.00 0.00 N ATOM 0 H LYS A 28 1.615 -1.093 -2.692 1.00 0.00 H new ATOM 0 HA LYS A 28 2.051 -3.709 -3.665 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.341 -2.517 -5.844 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.879 -2.069 -4.988 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.520 0.059 -5.382 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.628 -0.174 -4.045 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.473 -0.316 -5.406 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.611 -1.167 -6.673 1.00 0.00 H new ATOM 0 HE2 LYS A 28 2.375 1.299 -6.747 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.002 1.748 -6.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 3.759 1.722 -8.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.864 0.527 -8.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.287 0.091 -8.645 1.00 0.00 H new ATOM 437 N GLN A 29 4.699 -2.019 -2.993 1.00 0.00 N ATOM 438 CA GLN A 29 6.155 -2.047 -2.963 1.00 0.00 C ATOM 439 C GLN A 29 6.665 -3.373 -2.406 1.00 0.00 C ATOM 440 O GLN A 29 7.318 -4.142 -3.113 1.00 0.00 O ATOM 441 CB GLN A 29 6.690 -0.888 -2.121 1.00 0.00 C ATOM 442 CG GLN A 29 6.844 0.409 -2.900 1.00 0.00 C ATOM 443 CD GLN A 29 6.966 1.620 -1.997 1.00 0.00 C ATOM 444 OE1 GLN A 29 7.460 1.524 -0.874 1.00 0.00 O ATOM 445 NE2 GLN A 29 6.516 2.770 -2.484 1.00 0.00 N ATOM 0 H GLN A 29 4.278 -1.325 -2.375 1.00 0.00 H new ATOM 0 HA GLN A 29 6.516 -1.942 -3.986 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.017 -0.720 -1.280 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.657 -1.169 -1.704 1.00 0.00 H new ATOM 0 HG2 GLN A 29 7.727 0.344 -3.536 1.00 0.00 H new ATOM 0 HG3 GLN A 29 5.985 0.537 -3.559 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.114 2.805 -3.421 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.573 3.619 -1.922 1.00 0.00 H new ATOM 454 N PHE A 30 6.377 -3.631 -1.134 1.00 0.00 N ATOM 455 CA PHE A 30 6.822 -4.862 -0.489 1.00 0.00 C ATOM 456 C PHE A 30 5.845 -5.332 0.586 1.00 0.00 C ATOM 457 O PHE A 30 6.197 -6.150 1.436 1.00 0.00 O ATOM 458 CB PHE A 30 8.197 -4.659 0.139 1.00 0.00 C ATOM 459 CG PHE A 30 8.464 -3.249 0.588 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.965 -2.788 1.797 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.211 -2.386 -0.197 1.00 0.00 C ATOM 462 CE1 PHE A 30 8.208 -1.493 2.212 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.457 -1.090 0.213 1.00 0.00 C ATOM 464 CZ PHE A 30 8.954 -0.642 1.421 1.00 0.00 C ATOM 0 H PHE A 30 5.840 -3.007 -0.532 1.00 0.00 H new ATOM 0 HA PHE A 30 6.872 -5.629 -1.262 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.296 -5.327 0.995 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.961 -4.950 -0.582 1.00 0.00 H new ATOM 0 HD1 PHE A 30 7.380 -3.448 2.421 1.00 0.00 H new ATOM 0 HD2 PHE A 30 9.606 -2.731 -1.141 1.00 0.00 H new ATOM 0 HE1 PHE A 30 7.814 -1.146 3.156 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.041 -0.428 -0.409 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.144 0.371 1.745 1.00 0.00 H new ATOM 474 N TYR A 31 4.623 -4.819 0.551 1.00 0.00 N ATOM 475 CA TYR A 31 3.611 -5.201 1.531 1.00 0.00 C ATOM 476 C TYR A 31 2.536 -6.078 0.897 1.00 0.00 C ATOM 477 O TYR A 31 1.825 -6.805 1.591 1.00 0.00 O ATOM 478 CB TYR A 31 2.974 -3.955 2.151 1.00 0.00 C ATOM 479 CG TYR A 31 2.944 -3.978 3.662 1.00 0.00 C ATOM 480 CD1 TYR A 31 4.121 -3.988 4.400 1.00 0.00 C ATOM 481 CD2 TYR A 31 1.738 -3.992 4.352 1.00 0.00 C ATOM 482 CE1 TYR A 31 4.098 -4.009 5.780 1.00 0.00 C ATOM 483 CE2 TYR A 31 1.706 -4.013 5.732 1.00 0.00 C ATOM 484 CZ TYR A 31 2.888 -4.022 6.442 1.00 0.00 C ATOM 485 OH TYR A 31 2.860 -4.043 7.819 1.00 0.00 O ATOM 0 H TYR A 31 4.307 -4.140 -0.142 1.00 0.00 H new ATOM 0 HA TYR A 31 4.103 -5.777 2.315 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.524 -3.074 1.820 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.955 -3.854 1.777 1.00 0.00 H new ATOM 0 HD1 TYR A 31 5.070 -3.979 3.885 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.810 -3.986 3.799 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.022 -4.015 6.338 1.00 0.00 H new ATOM 0 HE2 TYR A 31 0.760 -4.022 6.253 1.00 0.00 H new ATOM 0 HH TYR A 31 1.930 -4.049 8.127 1.00 0.00 H new ATOM 495 N CYS A 32 2.422 -6.006 -0.425 1.00 0.00 N ATOM 496 CA CYS A 32 1.434 -6.794 -1.151 1.00 0.00 C ATOM 497 C CYS A 32 1.962 -8.195 -1.443 1.00 0.00 C ATOM 498 O CYS A 32 3.171 -8.407 -1.538 1.00 0.00 O ATOM 499 CB CYS A 32 1.063 -6.094 -2.458 1.00 0.00 C ATOM 500 SG CYS A 32 -0.417 -6.778 -3.272 1.00 0.00 S ATOM 0 H CYS A 32 3.002 -5.410 -1.015 1.00 0.00 H new ATOM 0 HA CYS A 32 0.545 -6.885 -0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.898 -5.036 -2.257 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.906 -6.160 -3.145 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.323 -7.039 -2.377 1.00 0.00 H new