USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 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 50:sc= 0.276 USER MOD Set 1.2: A 18 CYS SG : rot -31:sc= 0.351 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.435 K(o=-0.24,f=-5.6!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.3 K(o=-0.24,f=-1.6) USER MOD Single : A 11 ASN : amide:sc= -0.77 K(o=-0.77,f=-4.6!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -49:sc= 1.09 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -51:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.500 10.059 -3.874 1.00 0.00 N ATOM 99 CA ASN A 11 11.829 9.269 -5.055 1.00 0.00 C ATOM 100 C ASN A 11 10.669 9.265 -6.047 1.00 0.00 C ATOM 101 O ASN A 11 9.523 9.551 -5.701 1.00 0.00 O ATOM 102 CB ASN A 11 12.176 7.834 -4.654 1.00 0.00 C ATOM 103 CG ASN A 11 13.672 7.605 -4.561 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.395 7.742 -5.548 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.144 7.254 -3.370 1.00 0.00 N ATOM 0 HA ASN A 11 12.695 9.724 -5.536 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.716 7.607 -3.692 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.750 7.143 -5.382 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.143 7.086 -3.246 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.508 7.152 -2.579 1.00 0.00 H new ATOM 112 N PRO A 12 10.973 8.934 -7.311 1.00 0.00 N ATOM 113 CA PRO A 12 9.970 8.883 -8.379 1.00 0.00 C ATOM 114 C PRO A 12 8.996 7.723 -8.205 1.00 0.00 C ATOM 115 O PRO A 12 7.811 7.843 -8.516 1.00 0.00 O ATOM 116 CB PRO A 12 10.809 8.692 -9.645 1.00 0.00 C ATOM 117 CG PRO A 12 12.063 8.039 -9.173 1.00 0.00 C ATOM 118 CD PRO A 12 12.319 8.581 -7.794 1.00 0.00 C ATOM 0 HA PRO A 12 9.347 9.777 -8.395 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.289 8.071 -10.374 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.017 9.646 -10.130 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.954 6.955 -9.152 1.00 0.00 H new ATOM 0 HG3 PRO A 12 12.895 8.263 -9.841 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.794 7.839 -7.152 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.977 9.449 -7.819 1.00 0.00 H new ATOM 126 N PHE A 13 9.502 6.601 -7.705 1.00 0.00 N ATOM 127 CA PHE A 13 8.676 5.419 -7.490 1.00 0.00 C ATOM 128 C PHE A 13 7.681 5.649 -6.357 1.00 0.00 C ATOM 129 O PHE A 13 7.968 5.360 -5.195 1.00 0.00 O ATOM 130 CB PHE A 13 9.555 4.207 -7.174 1.00 0.00 C ATOM 131 CG PHE A 13 10.551 3.891 -8.253 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.204 3.075 -9.318 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.835 4.410 -8.203 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.118 2.782 -10.312 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.753 4.121 -9.195 1.00 0.00 C ATOM 136 CZ PHE A 13 12.394 3.305 -10.250 1.00 0.00 C ATOM 0 H PHE A 13 10.480 6.485 -7.441 1.00 0.00 H new ATOM 0 HA PHE A 13 8.118 5.225 -8.406 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.088 4.388 -6.241 1.00 0.00 H new ATOM 0 HB3 PHE A 13 8.917 3.338 -7.013 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.207 2.663 -9.372 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.122 5.047 -7.380 1.00 0.00 H new ATOM 0 HE1 PHE A 13 10.834 2.145 -11.136 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.750 4.533 -9.145 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.110 3.077 -11.025 1.00 0.00 H new ATOM 146 N LYS A 14 6.510 6.173 -6.703 1.00 0.00 N ATOM 147 CA LYS A 14 5.471 6.442 -5.716 1.00 0.00 C ATOM 148 C LYS A 14 4.297 5.483 -5.887 1.00 0.00 C ATOM 149 O LYS A 14 3.939 5.117 -7.006 1.00 0.00 O ATOM 150 CB LYS A 14 4.984 7.888 -5.841 1.00 0.00 C ATOM 151 CG LYS A 14 4.686 8.546 -4.505 1.00 0.00 C ATOM 152 CD LYS A 14 3.191 8.697 -4.279 1.00 0.00 C ATOM 153 CE LYS A 14 2.765 10.157 -4.325 1.00 0.00 C ATOM 154 NZ LYS A 14 2.371 10.576 -5.699 1.00 0.00 N ATOM 0 H LYS A 14 6.257 6.420 -7.660 1.00 0.00 H new ATOM 0 HA LYS A 14 5.898 6.292 -4.724 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.740 8.473 -6.364 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.084 7.908 -6.455 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.118 7.951 -3.701 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.161 9.526 -4.467 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.648 8.134 -5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.923 8.269 -3.313 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.929 10.313 -3.644 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.583 10.786 -3.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.087 11.577 -5.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 3.177 10.451 -6.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.573 9.993 -6.024 1.00 0.00 H new ATOM 168 N CYS A 15 3.701 5.081 -4.769 1.00 0.00 N ATOM 169 CA CYS A 15 2.566 4.165 -4.794 1.00 0.00 C ATOM 170 C CYS A 15 1.296 4.885 -5.237 1.00 0.00 C ATOM 171 O CYS A 15 1.096 6.060 -4.928 1.00 0.00 O ATOM 172 CB CYS A 15 2.357 3.542 -3.413 1.00 0.00 C ATOM 173 SG CYS A 15 0.997 2.332 -3.341 1.00 0.00 S ATOM 0 H CYS A 15 3.985 5.375 -3.835 1.00 0.00 H new ATOM 0 HA CYS A 15 2.784 3.375 -5.513 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.281 3.053 -3.103 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.160 4.337 -2.694 1.00 0.00 H new ATOM 0 HG CYS A 15 1.127 1.475 -4.310 1.00 0.00 H new ATOM 178 N SER A 16 0.440 4.172 -5.961 1.00 0.00 N ATOM 179 CA SER A 16 -0.810 4.743 -6.450 1.00 0.00 C ATOM 180 C SER A 16 -1.869 4.751 -5.352 1.00 0.00 C ATOM 181 O SER A 16 -2.512 5.771 -5.100 1.00 0.00 O ATOM 182 CB SER A 16 -1.318 3.954 -7.658 1.00 0.00 C ATOM 183 OG SER A 16 -1.957 4.806 -8.592 1.00 0.00 O ATOM 0 H SER A 16 0.589 3.197 -6.222 1.00 0.00 H new ATOM 0 HA SER A 16 -0.617 5.772 -6.753 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.484 3.443 -8.139 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.015 3.185 -7.327 1.00 0.00 H new ATOM 0 HG SER A 16 -2.271 4.278 -9.355 1.00 0.00 H new ATOM 189 N LYS A 17 -2.045 3.607 -4.700 1.00 0.00 N ATOM 190 CA LYS A 17 -3.025 3.480 -3.627 1.00 0.00 C ATOM 191 C LYS A 17 -2.769 4.511 -2.532 1.00 0.00 C ATOM 192 O LYS A 17 -3.563 5.430 -2.333 1.00 0.00 O ATOM 193 CB LYS A 17 -2.983 2.070 -3.035 1.00 0.00 C ATOM 194 CG LYS A 17 -3.236 0.974 -4.056 1.00 0.00 C ATOM 195 CD LYS A 17 -4.636 0.398 -3.921 1.00 0.00 C ATOM 196 CE LYS A 17 -4.929 -0.615 -5.016 1.00 0.00 C ATOM 197 NZ LYS A 17 -6.384 -0.689 -5.329 1.00 0.00 N ATOM 0 H LYS A 17 -1.522 2.754 -4.896 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.014 3.661 -4.048 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.009 1.908 -2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.727 1.995 -2.242 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.101 1.374 -5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.501 0.179 -3.928 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.743 -0.077 -2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.368 1.204 -3.964 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.377 -0.346 -5.917 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.574 -1.598 -4.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.542 -1.391 -6.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.909 -0.970 -4.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.718 0.242 -5.649 1.00 0.00 H new ATOM 211 N CYS A 18 -1.655 4.352 -1.825 1.00 0.00 N ATOM 212 CA CYS A 18 -1.293 5.268 -0.751 1.00 0.00 C ATOM 213 C CYS A 18 -0.181 6.215 -1.194 1.00 0.00 C ATOM 214 O CYS A 18 0.180 6.256 -2.370 1.00 0.00 O ATOM 215 CB CYS A 18 -0.849 4.486 0.487 1.00 0.00 C ATOM 216 SG CYS A 18 0.667 3.506 0.243 1.00 0.00 S ATOM 0 H CYS A 18 -0.987 3.596 -1.977 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.173 5.861 -0.502 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.689 5.186 1.307 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.655 3.818 0.791 1.00 0.00 H new ATOM 0 HG CYS A 18 0.741 3.122 -0.997 1.00 0.00 H new ATOM 221 N ASP A 19 0.357 6.972 -0.244 1.00 0.00 N ATOM 222 CA ASP A 19 1.429 7.917 -0.536 1.00 0.00 C ATOM 223 C ASP A 19 2.779 7.359 -0.098 1.00 0.00 C ATOM 224 O ASP A 19 3.500 7.988 0.676 1.00 0.00 O ATOM 225 CB ASP A 19 1.164 9.252 0.162 1.00 0.00 C ATOM 226 CG ASP A 19 2.009 10.377 -0.402 1.00 0.00 C ATOM 227 OD1 ASP A 19 3.066 10.084 -1.000 1.00 0.00 O ATOM 228 OD2 ASP A 19 1.613 11.551 -0.246 1.00 0.00 O ATOM 0 H ASP A 19 0.069 6.950 0.734 1.00 0.00 H new ATOM 0 HA ASP A 19 1.455 8.078 -1.614 1.00 0.00 H new ATOM 0 HB2 ASP A 19 0.109 9.508 0.062 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.367 9.148 1.228 1.00 0.00 H new ATOM 233 N ARG A 20 3.115 6.174 -0.599 1.00 0.00 N ATOM 234 CA ARG A 20 4.377 5.530 -0.258 1.00 0.00 C ATOM 235 C ARG A 20 5.398 5.708 -1.378 1.00 0.00 C ATOM 236 O ARG A 20 5.037 5.972 -2.525 1.00 0.00 O ATOM 237 CB ARG A 20 4.158 4.041 0.015 1.00 0.00 C ATOM 238 CG ARG A 20 3.848 3.727 1.469 1.00 0.00 C ATOM 239 CD ARG A 20 5.089 3.260 2.214 1.00 0.00 C ATOM 240 NE ARG A 20 4.880 3.231 3.660 1.00 0.00 N ATOM 241 CZ ARG A 20 5.735 2.679 4.514 1.00 0.00 C ATOM 242 NH1 ARG A 20 6.850 2.115 4.071 1.00 0.00 N ATOM 243 NH2 ARG A 20 5.475 2.692 5.815 1.00 0.00 N ATOM 0 H ARG A 20 2.530 5.641 -1.243 1.00 0.00 H new ATOM 0 HA ARG A 20 4.765 6.004 0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.338 3.683 -0.608 1.00 0.00 H new ATOM 0 HB3 ARG A 20 5.050 3.490 -0.284 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.442 4.614 1.956 1.00 0.00 H new ATOM 0 HG3 ARG A 20 3.080 2.956 1.520 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.367 2.265 1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.923 3.923 1.981 1.00 0.00 H new ATOM 0 HE ARG A 20 4.032 3.657 4.034 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.054 2.104 3.072 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.504 1.692 4.730 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.619 3.126 6.160 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.132 2.268 6.471 1.00 0.00 H new ATOM 257 N VAL A 21 6.675 5.563 -1.037 1.00 0.00 N ATOM 258 CA VAL A 21 7.748 5.707 -2.013 1.00 0.00 C ATOM 259 C VAL A 21 8.829 4.653 -1.800 1.00 0.00 C ATOM 260 O VAL A 21 9.006 4.145 -0.693 1.00 0.00 O ATOM 261 CB VAL A 21 8.389 7.106 -1.941 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.203 7.386 -3.194 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.321 8.171 -1.740 1.00 0.00 C ATOM 0 H VAL A 21 6.991 5.346 -0.092 1.00 0.00 H new ATOM 0 HA VAL A 21 7.301 5.571 -2.998 1.00 0.00 H new ATOM 0 HB VAL A 21 9.064 7.134 -1.085 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.648 8.379 -3.125 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.992 6.640 -3.289 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.553 7.340 -4.068 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.791 9.153 -1.691 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.620 8.145 -2.574 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.786 7.979 -0.810 1.00 0.00 H new ATOM 273 N PHE A 22 9.551 4.330 -2.868 1.00 0.00 N ATOM 274 CA PHE A 22 10.615 3.336 -2.799 1.00 0.00 C ATOM 275 C PHE A 22 11.785 3.728 -3.697 1.00 0.00 C ATOM 276 O PHE A 22 11.651 4.583 -4.574 1.00 0.00 O ATOM 277 CB PHE A 22 10.084 1.960 -3.207 1.00 0.00 C ATOM 278 CG PHE A 22 8.913 1.502 -2.385 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.627 1.909 -2.701 1.00 0.00 C ATOM 280 CD2 PHE A 22 9.099 0.664 -1.297 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.548 1.490 -1.946 1.00 0.00 C ATOM 282 CE2 PHE A 22 8.023 0.241 -0.539 1.00 0.00 C ATOM 283 CZ PHE A 22 6.746 0.654 -0.864 1.00 0.00 C ATOM 0 H PHE A 22 9.418 4.742 -3.791 1.00 0.00 H new ATOM 0 HA PHE A 22 10.969 3.291 -1.769 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.792 1.989 -4.257 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.887 1.229 -3.120 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.466 2.561 -3.547 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.096 0.338 -1.038 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.551 1.816 -2.202 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.181 -0.412 0.307 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.904 0.324 -0.274 1.00 0.00 H new ATOM 293 N THR A 23 12.934 3.099 -3.472 1.00 0.00 N ATOM 294 CA THR A 23 14.128 3.382 -4.258 1.00 0.00 C ATOM 295 C THR A 23 14.274 2.396 -5.411 1.00 0.00 C ATOM 296 O THR A 23 15.371 2.193 -5.930 1.00 0.00 O ATOM 297 CB THR A 23 15.398 3.329 -3.389 1.00 0.00 C ATOM 298 OG1 THR A 23 16.538 3.719 -4.163 1.00 0.00 O ATOM 299 CG2 THR A 23 15.613 1.931 -2.828 1.00 0.00 C ATOM 0 H THR A 23 13.063 2.389 -2.751 1.00 0.00 H new ATOM 0 HA THR A 23 14.012 4.389 -4.658 1.00 0.00 H new ATOM 0 HB THR A 23 15.271 4.021 -2.557 1.00 0.00 H new ATOM 0 HG1 THR A 23 16.543 3.226 -5.010 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.516 1.919 -2.218 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.757 1.649 -2.215 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.720 1.222 -3.649 1.00 0.00 H new ATOM 307 N GLN A 24 13.161 1.787 -5.808 1.00 0.00 N ATOM 308 CA GLN A 24 13.167 0.822 -6.900 1.00 0.00 C ATOM 309 C GLN A 24 11.744 0.474 -7.327 1.00 0.00 C ATOM 310 O GLN A 24 10.782 0.777 -6.620 1.00 0.00 O ATOM 311 CB GLN A 24 13.912 -0.448 -6.484 1.00 0.00 C ATOM 312 CG GLN A 24 15.345 -0.505 -6.987 1.00 0.00 C ATOM 313 CD GLN A 24 15.604 -1.704 -7.877 1.00 0.00 C ATOM 314 OE1 GLN A 24 15.296 -1.685 -9.069 1.00 0.00 O ATOM 315 NE2 GLN A 24 16.174 -2.757 -7.302 1.00 0.00 N ATOM 0 H GLN A 24 12.244 1.945 -5.390 1.00 0.00 H new ATOM 0 HA GLN A 24 13.681 1.275 -7.748 1.00 0.00 H new ATOM 0 HB2 GLN A 24 13.915 -0.518 -5.396 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.370 -1.316 -6.858 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.569 0.408 -7.539 1.00 0.00 H new ATOM 0 HG3 GLN A 24 16.024 -0.536 -6.135 1.00 0.00 H new ATOM 0 HE21 GLN A 24 16.413 -2.730 -6.311 1.00 0.00 H new ATOM 0 HE22 GLN A 24 16.373 -3.593 -7.852 1.00 0.00 H new ATOM 324 N ARG A 25 11.618 -0.164 -8.486 1.00 0.00 N ATOM 325 CA ARG A 25 10.313 -0.551 -9.007 1.00 0.00 C ATOM 326 C ARG A 25 9.857 -1.875 -8.400 1.00 0.00 C ATOM 327 O ARG A 25 8.662 -2.112 -8.232 1.00 0.00 O ATOM 328 CB ARG A 25 10.363 -0.667 -10.532 1.00 0.00 C ATOM 329 CG ARG A 25 8.992 -0.647 -11.189 1.00 0.00 C ATOM 330 CD ARG A 25 8.380 0.745 -11.157 1.00 0.00 C ATOM 331 NE ARG A 25 7.061 0.777 -11.783 1.00 0.00 N ATOM 332 CZ ARG A 25 6.284 1.854 -11.806 1.00 0.00 C ATOM 333 NH1 ARG A 25 6.692 2.982 -11.240 1.00 0.00 N ATOM 334 NH2 ARG A 25 5.096 1.805 -12.395 1.00 0.00 N ATOM 0 H ARG A 25 12.404 -0.424 -9.082 1.00 0.00 H new ATOM 0 HA ARG A 25 9.595 0.222 -8.732 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.960 0.153 -10.931 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.872 -1.592 -10.801 1.00 0.00 H new ATOM 0 HG2 ARG A 25 9.077 -0.985 -12.222 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.332 -1.348 -10.678 1.00 0.00 H new ATOM 0 HD2 ARG A 25 8.299 1.082 -10.124 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.041 1.444 -11.669 1.00 0.00 H new ATOM 0 HE ARG A 25 6.718 -0.075 -12.227 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.604 3.024 -10.786 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.093 3.808 -11.259 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.778 0.939 -12.831 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.501 2.633 -12.412 1.00 0.00 H new ATOM 348 N ASN A 26 10.818 -2.734 -8.075 1.00 0.00 N ATOM 349 CA ASN A 26 10.515 -4.034 -7.489 1.00 0.00 C ATOM 350 C ASN A 26 9.884 -3.874 -6.109 1.00 0.00 C ATOM 351 O ASN A 26 8.813 -4.419 -5.838 1.00 0.00 O ATOM 352 CB ASN A 26 11.786 -4.879 -7.386 1.00 0.00 C ATOM 353 CG ASN A 26 12.177 -5.500 -8.713 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.927 -4.930 -9.775 1.00 0.00 O ATOM 355 ND2 ASN A 26 12.793 -6.675 -8.658 1.00 0.00 N ATOM 0 H ASN A 26 11.813 -2.553 -8.208 1.00 0.00 H new ATOM 0 HA ASN A 26 9.802 -4.541 -8.139 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.604 -4.257 -7.024 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.636 -5.668 -6.649 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.079 -7.142 -9.519 1.00 0.00 H new ATOM 0 HD22 ASN A 26 12.980 -7.111 -7.755 1.00 0.00 H new ATOM 362 N TYR A 27 10.554 -3.124 -5.241 1.00 0.00 N ATOM 363 CA TYR A 27 10.060 -2.894 -3.889 1.00 0.00 C ATOM 364 C TYR A 27 8.682 -2.240 -3.916 1.00 0.00 C ATOM 365 O TYR A 27 7.893 -2.386 -2.981 1.00 0.00 O ATOM 366 CB TYR A 27 11.039 -2.015 -3.109 1.00 0.00 C ATOM 367 CG TYR A 27 12.384 -2.666 -2.876 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.474 -3.979 -2.429 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.564 -1.969 -3.102 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.701 -4.577 -2.215 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.795 -2.560 -2.892 1.00 0.00 C ATOM 372 CZ TYR A 27 14.858 -3.864 -2.447 1.00 0.00 C ATOM 373 OH TYR A 27 16.082 -4.457 -2.236 1.00 0.00 O ATOM 0 H TYR A 27 11.441 -2.665 -5.450 1.00 0.00 H new ATOM 0 HA TYR A 27 9.974 -3.860 -3.392 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.186 -1.081 -3.651 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.597 -1.759 -2.146 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.570 -4.541 -2.246 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.518 -0.947 -3.448 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.754 -5.598 -1.868 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.703 -2.004 -3.075 1.00 0.00 H new ATOM 0 HH TYR A 27 16.795 -3.819 -2.447 1.00 0.00 H new ATOM 383 N LEU A 28 8.399 -1.517 -4.994 1.00 0.00 N ATOM 384 CA LEU A 28 7.116 -0.839 -5.146 1.00 0.00 C ATOM 385 C LEU A 28 6.024 -1.825 -5.551 1.00 0.00 C ATOM 386 O LEU A 28 4.902 -1.766 -5.048 1.00 0.00 O ATOM 387 CB LEU A 28 7.226 0.275 -6.188 1.00 0.00 C ATOM 388 CG LEU A 28 5.906 0.894 -6.650 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.075 1.334 -5.455 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.165 2.068 -7.583 1.00 0.00 C ATOM 0 H LEU A 28 9.041 -1.385 -5.776 1.00 0.00 H new ATOM 0 HA LEU A 28 6.847 -0.402 -4.184 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.852 1.068 -5.779 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.744 -0.121 -7.061 1.00 0.00 H new ATOM 0 HG LEU A 28 5.344 0.137 -7.198 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.140 1.772 -5.804 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.859 0.471 -4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.630 2.075 -4.879 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.215 2.496 -7.902 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.747 2.827 -7.060 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.719 1.723 -8.456 1.00 0.00 H new ATOM 402 N VAL A 29 6.361 -2.731 -6.463 1.00 0.00 N ATOM 403 CA VAL A 29 5.411 -3.732 -6.934 1.00 0.00 C ATOM 404 C VAL A 29 4.909 -4.597 -5.784 1.00 0.00 C ATOM 405 O VAL A 29 3.704 -4.726 -5.573 1.00 0.00 O ATOM 406 CB VAL A 29 6.038 -4.639 -8.009 1.00 0.00 C ATOM 407 CG1 VAL A 29 5.045 -5.699 -8.459 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.518 -3.811 -9.191 1.00 0.00 C ATOM 0 H VAL A 29 7.285 -2.793 -6.891 1.00 0.00 H new ATOM 0 HA VAL A 29 4.572 -3.191 -7.371 1.00 0.00 H new ATOM 0 HB VAL A 29 6.901 -5.144 -7.575 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.506 -6.330 -9.219 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.755 -6.312 -7.605 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.161 -5.216 -8.876 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.958 -4.468 -9.941 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.674 -3.277 -9.627 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.266 -3.094 -8.853 1.00 0.00 H new ATOM 418 N GLN A 30 5.842 -5.186 -5.043 1.00 0.00 N ATOM 419 CA GLN A 30 5.493 -6.040 -3.913 1.00 0.00 C ATOM 420 C GLN A 30 4.561 -5.313 -2.949 1.00 0.00 C ATOM 421 O GLN A 30 3.756 -5.938 -2.258 1.00 0.00 O ATOM 422 CB GLN A 30 6.757 -6.490 -3.178 1.00 0.00 C ATOM 423 CG GLN A 30 7.607 -7.468 -3.973 1.00 0.00 C ATOM 424 CD GLN A 30 7.605 -8.862 -3.377 1.00 0.00 C ATOM 425 OE1 GLN A 30 8.165 -9.092 -2.304 1.00 0.00 O ATOM 426 NE2 GLN A 30 6.973 -9.802 -4.070 1.00 0.00 N ATOM 0 H GLN A 30 6.844 -5.088 -5.204 1.00 0.00 H new ATOM 0 HA GLN A 30 4.974 -6.917 -4.299 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.358 -5.613 -2.935 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.473 -6.953 -2.233 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.238 -7.515 -4.998 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.631 -7.098 -4.020 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.522 -9.567 -4.955 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.938 -10.759 -3.718 1.00 0.00 H new ATOM 435 N HIS A 31 4.676 -3.990 -2.907 1.00 0.00 N ATOM 436 CA HIS A 31 3.844 -3.177 -2.027 1.00 0.00 C ATOM 437 C HIS A 31 2.510 -2.850 -2.691 1.00 0.00 C ATOM 438 O HIS A 31 1.502 -2.652 -2.014 1.00 0.00 O ATOM 439 CB HIS A 31 4.570 -1.885 -1.652 1.00 0.00 C ATOM 440 CG HIS A 31 3.708 -0.904 -0.919 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.645 -0.839 0.456 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.871 0.055 -1.379 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.806 0.118 0.811 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.323 0.676 -0.284 1.00 0.00 N ATOM 0 H HIS A 31 5.337 -3.458 -3.472 1.00 0.00 H new ATOM 0 HA HIS A 31 3.649 -3.751 -1.121 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.434 -2.130 -1.034 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.950 -1.415 -2.559 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.671 0.288 -2.414 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.557 0.397 1.824 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.652 1.444 -0.312 1.00 0.00 H new ATOM 452 N GLU A 32 2.513 -2.795 -4.019 1.00 0.00 N ATOM 453 CA GLU A 32 1.302 -2.490 -4.773 1.00 0.00 C ATOM 454 C GLU A 32 0.376 -3.701 -4.828 1.00 0.00 C ATOM 455 O GLU A 32 -0.842 -3.560 -4.938 1.00 0.00 O ATOM 456 CB GLU A 32 1.658 -2.042 -6.192 1.00 0.00 C ATOM 457 CG GLU A 32 2.273 -0.653 -6.256 1.00 0.00 C ATOM 458 CD GLU A 32 1.640 0.216 -7.326 1.00 0.00 C ATOM 459 OE1 GLU A 32 0.530 0.737 -7.088 1.00 0.00 O ATOM 460 OE2 GLU A 32 2.256 0.375 -8.401 1.00 0.00 O ATOM 0 H GLU A 32 3.339 -2.957 -4.595 1.00 0.00 H new ATOM 0 HA GLU A 32 0.782 -1.679 -4.263 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.355 -2.759 -6.626 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.758 -2.060 -6.806 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.164 -0.166 -5.287 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.342 -0.741 -6.450 1.00 0.00 H new ATOM 467 N ARG A 33 0.962 -4.891 -4.751 1.00 0.00 N ATOM 468 CA ARG A 33 0.191 -6.127 -4.793 1.00 0.00 C ATOM 469 C ARG A 33 -0.487 -6.392 -3.452 1.00 0.00 C ATOM 470 O ARG A 33 -1.567 -6.981 -3.394 1.00 0.00 O ATOM 471 CB ARG A 33 1.095 -7.306 -5.161 1.00 0.00 C ATOM 472 CG ARG A 33 2.287 -7.472 -4.233 1.00 0.00 C ATOM 473 CD ARG A 33 2.967 -8.817 -4.434 1.00 0.00 C ATOM 474 NE ARG A 33 2.636 -9.762 -3.371 1.00 0.00 N ATOM 475 CZ ARG A 33 2.987 -11.043 -3.391 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.675 -11.529 -4.414 1.00 0.00 N ATOM 477 NH2 ARG A 33 2.650 -11.840 -2.385 1.00 0.00 N ATOM 0 H ARG A 33 1.969 -5.025 -4.659 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.580 -6.017 -5.555 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.505 -8.223 -5.149 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.455 -7.172 -6.181 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.004 -6.670 -4.413 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.959 -7.380 -3.198 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.668 -9.234 -5.396 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.047 -8.675 -4.470 1.00 0.00 H new ATOM 0 HE ARG A 33 2.106 -9.420 -2.569 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.936 -10.919 -5.189 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.943 -12.513 -4.427 1.00 0.00 H new ATOM 0 HH21 ARG A 33 2.121 -11.469 -1.596 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.920 -12.824 -2.401 1.00 0.00 H new ATOM 491 N THR A 34 0.155 -5.953 -2.374 1.00 0.00 N ATOM 492 CA THR A 34 -0.384 -6.143 -1.033 1.00 0.00 C ATOM 493 C THR A 34 -1.693 -5.383 -0.854 1.00 0.00 C ATOM 494 O THR A 34 -2.525 -5.748 -0.022 1.00 0.00 O ATOM 495 CB THR A 34 0.616 -5.682 0.045 1.00 0.00 C ATOM 496 OG1 THR A 34 0.866 -4.278 -0.087 1.00 0.00 O ATOM 497 CG2 THR A 34 1.925 -6.448 -0.068 1.00 0.00 C ATOM 0 H THR A 34 1.049 -5.463 -2.404 1.00 0.00 H new ATOM 0 HA THR A 34 -0.568 -7.211 -0.915 1.00 0.00 H new ATOM 0 HB THR A 34 0.180 -5.883 1.023 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.098 -4.073 -1.017 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.615 -6.105 0.703 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.735 -7.513 0.062 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.364 -6.275 -1.051 1.00 0.00 H new ATOM 505 N HIS A 35 -1.871 -4.326 -1.639 1.00 0.00 N ATOM 506 CA HIS A 35 -3.081 -3.515 -1.567 1.00 0.00 C ATOM 507 C HIS A 35 -4.293 -4.303 -2.056 1.00 0.00 C ATOM 508 O HIS A 35 -4.630 -4.271 -3.239 1.00 0.00 O ATOM 509 CB HIS A 35 -2.917 -2.242 -2.398 1.00 0.00 C ATOM 510 CG HIS A 35 -2.248 -1.125 -1.658 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.846 -0.448 -0.616 1.00 0.00 N ATOM 512 CD2 HIS A 35 -1.024 -0.569 -1.812 1.00 0.00 C ATOM 513 CE1 HIS A 35 -2.019 0.477 -0.163 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.906 0.424 -0.872 1.00 0.00 N ATOM 0 H HIS A 35 -1.193 -4.011 -2.333 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.244 -3.241 -0.525 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.337 -2.474 -3.291 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.899 -1.908 -2.733 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.781 -0.633 -0.252 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.278 -0.854 -2.540 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.219 1.160 0.649 1.00 0.00 H new