USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 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 40:sc= 0.328 USER MOD Set 1.2: A 18 CYS SG : rot -29:sc= 0.428 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.624 K(o=1.1,f=-4.8!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.316 K(o=1.1,f=-1.1) USER MOD Single : A 11 ASN : amide:sc= -0.834 K(o=-0.83,f=-4.4!) 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+ -101:sc= 0.0851 (180deg=-0.825) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0949 K(o=-0.095,f=-0.77) USER MOD Single : A 26 ASN : amide:sc=-4.91e-05 X(o=-4.9e-05,f=-0.23) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0843 X(o=-0.084,f=-0.4) USER MOD Single : A 34 THR OG1 : rot -34:sc= 0.931 USER MOD ----------------------------------------------------------------- ATOM 98 N ASN A 11 11.399 10.297 -3.759 1.00 0.00 N ATOM 99 CA ASN A 11 11.787 9.468 -4.893 1.00 0.00 C ATOM 100 C ASN A 11 10.677 9.421 -5.939 1.00 0.00 C ATOM 101 O ASN A 11 9.514 9.712 -5.658 1.00 0.00 O ATOM 102 CB ASN A 11 12.122 8.050 -4.424 1.00 0.00 C ATOM 103 CG ASN A 11 13.615 7.826 -4.280 1.00 0.00 C ATOM 104 OD1 ASN A 11 14.383 8.068 -5.211 1.00 0.00 O ATOM 105 ND2 ASN A 11 14.032 7.360 -3.109 1.00 0.00 N ATOM 0 HA ASN A 11 12.672 9.912 -5.349 1.00 0.00 H new ATOM 0 HB2 ASN A 11 11.635 7.862 -3.467 1.00 0.00 H new ATOM 0 HB3 ASN A 11 11.716 7.330 -5.135 1.00 0.00 H new ATOM 0 HD21 ASN A 11 15.025 7.188 -2.953 1.00 0.00 H new ATOM 0 HD22 ASN A 11 13.359 7.174 -2.365 1.00 0.00 H new ATOM 112 N PRO A 12 11.043 9.046 -7.173 1.00 0.00 N ATOM 113 CA PRO A 12 10.092 8.951 -8.286 1.00 0.00 C ATOM 114 C PRO A 12 9.116 7.792 -8.117 1.00 0.00 C ATOM 115 O PRO A 12 7.938 7.905 -8.456 1.00 0.00 O ATOM 116 CB PRO A 12 10.992 8.720 -9.502 1.00 0.00 C ATOM 117 CG PRO A 12 12.224 8.092 -8.948 1.00 0.00 C ATOM 118 CD PRO A 12 12.411 8.686 -7.579 1.00 0.00 C ATOM 0 HA PRO A 12 9.466 9.840 -8.365 1.00 0.00 H new ATOM 0 HB2 PRO A 12 10.511 8.070 -10.233 1.00 0.00 H new ATOM 0 HB3 PRO A 12 11.219 9.657 -10.010 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.119 7.009 -8.892 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.086 8.296 -9.583 1.00 0.00 H new ATOM 0 HD2 PRO A 12 12.860 7.972 -6.889 1.00 0.00 H new ATOM 0 HD3 PRO A 12 13.065 9.558 -7.605 1.00 0.00 H new ATOM 126 N PHE A 13 9.613 6.678 -7.590 1.00 0.00 N ATOM 127 CA PHE A 13 8.784 5.497 -7.376 1.00 0.00 C ATOM 128 C PHE A 13 7.764 5.742 -6.268 1.00 0.00 C ATOM 129 O PHE A 13 8.058 5.558 -5.086 1.00 0.00 O ATOM 130 CB PHE A 13 9.658 4.292 -7.024 1.00 0.00 C ATOM 131 CG PHE A 13 10.694 3.978 -8.064 1.00 0.00 C ATOM 132 CD1 PHE A 13 10.395 3.145 -9.130 1.00 0.00 C ATOM 133 CD2 PHE A 13 11.968 4.517 -7.977 1.00 0.00 C ATOM 134 CE1 PHE A 13 11.348 2.854 -10.088 1.00 0.00 C ATOM 135 CE2 PHE A 13 12.924 4.230 -8.933 1.00 0.00 C ATOM 136 CZ PHE A 13 12.613 3.398 -9.990 1.00 0.00 C ATOM 0 H PHE A 13 10.586 6.568 -7.303 1.00 0.00 H new ATOM 0 HA PHE A 13 8.246 5.289 -8.301 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.155 4.480 -6.073 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.020 3.419 -6.883 1.00 0.00 H new ATOM 0 HD1 PHE A 13 9.406 2.718 -9.213 1.00 0.00 H new ATOM 0 HD2 PHE A 13 12.217 5.169 -7.153 1.00 0.00 H new ATOM 0 HE1 PHE A 13 11.103 2.201 -10.913 1.00 0.00 H new ATOM 0 HE2 PHE A 13 13.913 4.656 -8.853 1.00 0.00 H new ATOM 0 HZ PHE A 13 13.358 3.173 -10.739 1.00 0.00 H new ATOM 146 N LYS A 14 6.564 6.159 -6.658 1.00 0.00 N ATOM 147 CA LYS A 14 5.499 6.429 -5.700 1.00 0.00 C ATOM 148 C LYS A 14 4.344 5.450 -5.880 1.00 0.00 C ATOM 149 O LYS A 14 4.069 4.996 -6.991 1.00 0.00 O ATOM 150 CB LYS A 14 4.994 7.865 -5.859 1.00 0.00 C ATOM 151 CG LYS A 14 4.760 8.578 -4.539 1.00 0.00 C ATOM 152 CD LYS A 14 3.279 8.672 -4.211 1.00 0.00 C ATOM 153 CE LYS A 14 2.798 10.115 -4.217 1.00 0.00 C ATOM 154 NZ LYS A 14 1.494 10.262 -4.922 1.00 0.00 N ATOM 0 H LYS A 14 6.305 6.317 -7.632 1.00 0.00 H new ATOM 0 HA LYS A 14 5.906 6.302 -4.697 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.717 8.432 -6.445 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.063 7.853 -6.426 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.277 8.046 -3.740 1.00 0.00 H new ATOM 0 HG3 LYS A 14 5.188 9.579 -4.584 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.707 8.094 -4.937 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.093 8.229 -3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.698 10.469 -3.191 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.545 10.745 -4.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.200 11.260 -4.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.595 9.948 -5.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.775 9.681 -4.446 1.00 0.00 H new ATOM 168 N CYS A 15 3.669 5.129 -4.781 1.00 0.00 N ATOM 169 CA CYS A 15 2.543 4.204 -4.817 1.00 0.00 C ATOM 170 C CYS A 15 1.276 4.909 -5.292 1.00 0.00 C ATOM 171 O CYS A 15 1.066 6.089 -5.009 1.00 0.00 O ATOM 172 CB CYS A 15 2.312 3.595 -3.433 1.00 0.00 C ATOM 173 SG CYS A 15 0.974 2.359 -3.378 1.00 0.00 S ATOM 0 H CYS A 15 3.883 5.496 -3.854 1.00 0.00 H new ATOM 0 HA CYS A 15 2.781 3.407 -5.522 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.237 3.129 -3.094 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.082 4.395 -2.729 1.00 0.00 H new ATOM 0 HG CYS A 15 1.020 1.621 -4.447 1.00 0.00 H new ATOM 178 N SER A 16 0.434 4.177 -6.015 1.00 0.00 N ATOM 179 CA SER A 16 -0.811 4.733 -6.533 1.00 0.00 C ATOM 180 C SER A 16 -1.894 4.734 -5.458 1.00 0.00 C ATOM 181 O SER A 16 -2.556 5.746 -5.228 1.00 0.00 O ATOM 182 CB SER A 16 -1.284 3.934 -7.749 1.00 0.00 C ATOM 183 OG SER A 16 -1.880 4.781 -8.715 1.00 0.00 O ATOM 0 H SER A 16 0.591 3.198 -6.255 1.00 0.00 H new ATOM 0 HA SER A 16 -0.622 5.763 -6.835 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.439 3.408 -8.194 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.001 3.176 -7.434 1.00 0.00 H new ATOM 0 HG SER A 16 -2.172 4.247 -9.483 1.00 0.00 H new ATOM 189 N LYS A 17 -2.069 3.591 -4.802 1.00 0.00 N ATOM 190 CA LYS A 17 -3.069 3.458 -3.750 1.00 0.00 C ATOM 191 C LYS A 17 -2.842 4.488 -2.649 1.00 0.00 C ATOM 192 O LYS A 17 -3.647 5.401 -2.462 1.00 0.00 O ATOM 193 CB LYS A 17 -3.033 2.047 -3.159 1.00 0.00 C ATOM 194 CG LYS A 17 -3.255 0.951 -4.187 1.00 0.00 C ATOM 195 CD LYS A 17 -4.596 0.265 -3.989 1.00 0.00 C ATOM 196 CE LYS A 17 -4.791 -0.874 -4.978 1.00 0.00 C ATOM 197 NZ LYS A 17 -5.762 -1.885 -4.476 1.00 0.00 N ATOM 0 H LYS A 17 -1.531 2.743 -4.981 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.050 3.635 -4.192 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.069 1.889 -2.675 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -3.796 1.967 -2.384 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -3.207 1.376 -5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.454 0.215 -4.114 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.662 -0.120 -2.971 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.399 0.993 -4.107 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.143 -0.473 -5.929 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.832 -1.356 -5.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.245 -2.705 -4.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.342 -1.465 -3.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.378 -2.192 -5.256 1.00 0.00 H new ATOM 211 N CYS A 18 -1.739 4.337 -1.923 1.00 0.00 N ATOM 212 CA CYS A 18 -1.405 5.255 -0.840 1.00 0.00 C ATOM 213 C CYS A 18 -0.298 6.216 -1.264 1.00 0.00 C ATOM 214 O CYS A 18 0.080 6.266 -2.435 1.00 0.00 O ATOM 215 CB CYS A 18 -0.969 4.474 0.402 1.00 0.00 C ATOM 216 SG CYS A 18 0.560 3.510 0.175 1.00 0.00 S ATOM 0 H CYS A 18 -1.061 3.588 -2.065 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.296 5.836 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.826 5.173 1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.772 3.798 0.693 1.00 0.00 H new ATOM 0 HG CYS A 18 0.667 3.153 -1.070 1.00 0.00 H new ATOM 221 N ASP A 19 0.217 6.977 -0.305 1.00 0.00 N ATOM 222 CA ASP A 19 1.281 7.936 -0.578 1.00 0.00 C ATOM 223 C ASP A 19 2.633 7.388 -0.133 1.00 0.00 C ATOM 224 O ASP A 19 3.349 8.026 0.639 1.00 0.00 O ATOM 225 CB ASP A 19 0.996 9.261 0.130 1.00 0.00 C ATOM 226 CG ASP A 19 1.642 10.441 -0.569 1.00 0.00 C ATOM 227 OD1 ASP A 19 2.855 10.658 -0.367 1.00 0.00 O ATOM 228 OD2 ASP A 19 0.934 11.148 -1.317 1.00 0.00 O ATOM 0 H ASP A 19 -0.085 6.948 0.669 1.00 0.00 H new ATOM 0 HA ASP A 19 1.315 8.108 -1.654 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.081 9.418 0.181 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.359 9.207 1.156 1.00 0.00 H new ATOM 233 N ARG A 20 2.976 6.202 -0.623 1.00 0.00 N ATOM 234 CA ARG A 20 4.241 5.567 -0.275 1.00 0.00 C ATOM 235 C ARG A 20 5.280 5.787 -1.370 1.00 0.00 C ATOM 236 O ARG A 20 4.937 6.050 -2.523 1.00 0.00 O ATOM 237 CB ARG A 20 4.038 4.068 -0.043 1.00 0.00 C ATOM 238 CG ARG A 20 3.724 3.712 1.401 1.00 0.00 C ATOM 239 CD ARG A 20 4.970 3.263 2.148 1.00 0.00 C ATOM 240 NE ARG A 20 4.757 3.220 3.592 1.00 0.00 N ATOM 241 CZ ARG A 20 4.626 4.305 4.348 1.00 0.00 C ATOM 242 NH1 ARG A 20 4.685 5.510 3.799 1.00 0.00 N ATOM 243 NH2 ARG A 20 4.434 4.185 5.655 1.00 0.00 N ATOM 0 H ARG A 20 2.395 5.661 -1.263 1.00 0.00 H new ATOM 0 HA ARG A 20 4.606 6.024 0.645 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.226 3.717 -0.680 1.00 0.00 H new ATOM 0 HB3 ARG A 20 4.938 3.536 -0.352 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.289 4.576 1.903 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.977 2.918 1.427 1.00 0.00 H new ATOM 0 HD2 ARG A 20 5.267 2.275 1.796 1.00 0.00 H new ATOM 0 HD3 ARG A 20 5.792 3.942 1.923 1.00 0.00 H new ATOM 0 HE ARG A 20 4.706 2.308 4.045 1.00 0.00 H new ATOM 0 HH11 ARG A 20 4.831 5.606 2.794 1.00 0.00 H new ATOM 0 HH12 ARG A 20 4.584 6.341 4.381 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.387 3.259 6.081 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.334 5.018 6.234 1.00 0.00 H new ATOM 257 N VAL A 21 6.553 5.677 -1.003 1.00 0.00 N ATOM 258 CA VAL A 21 7.642 5.863 -1.954 1.00 0.00 C ATOM 259 C VAL A 21 8.723 4.804 -1.766 1.00 0.00 C ATOM 260 O VAL A 21 8.881 4.249 -0.678 1.00 0.00 O ATOM 261 CB VAL A 21 8.278 7.259 -1.814 1.00 0.00 C ATOM 262 CG1 VAL A 21 9.116 7.590 -3.039 1.00 0.00 C ATOM 263 CG2 VAL A 21 7.203 8.313 -1.592 1.00 0.00 C ATOM 0 H VAL A 21 6.855 5.460 -0.053 1.00 0.00 H new ATOM 0 HA VAL A 21 7.211 5.766 -2.951 1.00 0.00 H new ATOM 0 HB VAL A 21 8.936 7.254 -0.945 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.557 8.580 -2.922 1.00 0.00 H new ATOM 0 HG12 VAL A 21 9.909 6.850 -3.148 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.484 7.578 -3.927 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.669 9.293 -1.495 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.519 8.319 -2.440 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.650 8.083 -0.681 1.00 0.00 H new ATOM 273 N PHE A 22 9.466 4.529 -2.833 1.00 0.00 N ATOM 274 CA PHE A 22 10.532 3.535 -2.786 1.00 0.00 C ATOM 275 C PHE A 22 11.711 3.962 -3.656 1.00 0.00 C ATOM 276 O PHE A 22 11.698 5.036 -4.257 1.00 0.00 O ATOM 277 CB PHE A 22 10.010 2.173 -3.247 1.00 0.00 C ATOM 278 CG PHE A 22 8.851 1.669 -2.436 1.00 0.00 C ATOM 279 CD1 PHE A 22 7.560 2.090 -2.712 1.00 0.00 C ATOM 280 CD2 PHE A 22 9.052 0.774 -1.397 1.00 0.00 C ATOM 281 CE1 PHE A 22 6.492 1.629 -1.966 1.00 0.00 C ATOM 282 CE2 PHE A 22 7.987 0.309 -0.649 1.00 0.00 C ATOM 283 CZ PHE A 22 6.705 0.736 -0.934 1.00 0.00 C ATOM 0 H PHE A 22 9.350 4.980 -3.740 1.00 0.00 H new ATOM 0 HA PHE A 22 10.874 3.454 -1.754 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.708 2.243 -4.292 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.821 1.446 -3.197 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.387 2.786 -3.519 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.052 0.436 -1.169 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.491 1.967 -2.190 1.00 0.00 H new ATOM 0 HE2 PHE A 22 8.157 -0.388 0.158 1.00 0.00 H new ATOM 0 HZ PHE A 22 5.871 0.373 -0.352 1.00 0.00 H new ATOM 293 N THR A 23 12.732 3.112 -3.717 1.00 0.00 N ATOM 294 CA THR A 23 13.920 3.400 -4.511 1.00 0.00 C ATOM 295 C THR A 23 13.976 2.520 -5.754 1.00 0.00 C ATOM 296 O THR A 23 14.643 2.857 -6.733 1.00 0.00 O ATOM 297 CB THR A 23 15.207 3.193 -3.690 1.00 0.00 C ATOM 298 OG1 THR A 23 16.355 3.451 -4.507 1.00 0.00 O ATOM 299 CG2 THR A 23 15.277 1.775 -3.142 1.00 0.00 C ATOM 0 H THR A 23 12.760 2.219 -3.226 1.00 0.00 H new ATOM 0 HA THR A 23 13.854 4.445 -4.812 1.00 0.00 H new ATOM 0 HB THR A 23 15.193 3.889 -2.852 1.00 0.00 H new ATOM 0 HG1 THR A 23 17.169 3.319 -3.978 1.00 0.00 H new ATOM 0 HG21 THR A 23 16.194 1.652 -2.566 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.417 1.591 -2.498 1.00 0.00 H new ATOM 0 HG23 THR A 23 15.270 1.065 -3.969 1.00 0.00 H new ATOM 307 N GLN A 24 13.272 1.394 -5.710 1.00 0.00 N ATOM 308 CA GLN A 24 13.243 0.467 -6.835 1.00 0.00 C ATOM 309 C GLN A 24 11.810 0.089 -7.192 1.00 0.00 C ATOM 310 O GLN A 24 10.899 0.229 -6.376 1.00 0.00 O ATOM 311 CB GLN A 24 14.048 -0.792 -6.507 1.00 0.00 C ATOM 312 CG GLN A 24 15.499 -0.720 -6.954 1.00 0.00 C ATOM 313 CD GLN A 24 16.348 -1.827 -6.361 1.00 0.00 C ATOM 314 OE1 GLN A 24 16.766 -1.753 -5.205 1.00 0.00 O ATOM 315 NE2 GLN A 24 16.608 -2.862 -7.151 1.00 0.00 N ATOM 0 H GLN A 24 12.714 1.101 -4.908 1.00 0.00 H new ATOM 0 HA GLN A 24 13.693 0.964 -7.694 1.00 0.00 H new ATOM 0 HB2 GLN A 24 14.016 -0.964 -5.431 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.573 -1.651 -6.981 1.00 0.00 H new ATOM 0 HG2 GLN A 24 15.543 -0.776 -8.042 1.00 0.00 H new ATOM 0 HG3 GLN A 24 15.916 0.246 -6.668 1.00 0.00 H new ATOM 0 HE21 GLN A 24 16.241 -2.882 -8.103 1.00 0.00 H new ATOM 0 HE22 GLN A 24 17.174 -3.637 -6.806 1.00 0.00 H new ATOM 324 N ARG A 25 11.617 -0.390 -8.417 1.00 0.00 N ATOM 325 CA ARG A 25 10.293 -0.786 -8.883 1.00 0.00 C ATOM 326 C ARG A 25 9.882 -2.125 -8.278 1.00 0.00 C ATOM 327 O ARG A 25 8.734 -2.310 -7.876 1.00 0.00 O ATOM 328 CB ARG A 25 10.273 -0.876 -10.410 1.00 0.00 C ATOM 329 CG ARG A 25 8.877 -0.788 -11.006 1.00 0.00 C ATOM 330 CD ARG A 25 8.388 0.650 -11.068 1.00 0.00 C ATOM 331 NE ARG A 25 7.800 0.973 -12.366 1.00 0.00 N ATOM 332 CZ ARG A 25 6.974 1.994 -12.565 1.00 0.00 C ATOM 333 NH1 ARG A 25 6.640 2.787 -11.556 1.00 0.00 N ATOM 334 NH2 ARG A 25 6.480 2.223 -13.775 1.00 0.00 N ATOM 0 H ARG A 25 12.360 -0.513 -9.104 1.00 0.00 H new ATOM 0 HA ARG A 25 9.580 -0.027 -8.561 1.00 0.00 H new ATOM 0 HB2 ARG A 25 10.886 -0.074 -10.821 1.00 0.00 H new ATOM 0 HB3 ARG A 25 10.731 -1.816 -10.716 1.00 0.00 H new ATOM 0 HG2 ARG A 25 8.881 -1.216 -12.009 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.187 -1.383 -10.408 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.649 0.816 -10.284 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.221 1.325 -10.869 1.00 0.00 H new ATOM 0 HE ARG A 25 8.037 0.382 -13.163 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.018 2.614 -10.624 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.006 3.570 -11.711 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.734 1.615 -14.553 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.846 3.007 -13.927 1.00 0.00 H new ATOM 348 N ASN A 26 10.829 -3.056 -8.217 1.00 0.00 N ATOM 349 CA ASN A 26 10.565 -4.379 -7.662 1.00 0.00 C ATOM 350 C ASN A 26 9.985 -4.273 -6.255 1.00 0.00 C ATOM 351 O ASN A 26 9.036 -4.976 -5.908 1.00 0.00 O ATOM 352 CB ASN A 26 11.850 -5.209 -7.634 1.00 0.00 C ATOM 353 CG ASN A 26 12.220 -5.747 -9.003 1.00 0.00 C ATOM 354 OD1 ASN A 26 11.392 -6.340 -9.694 1.00 0.00 O ATOM 355 ND2 ASN A 26 13.470 -5.542 -9.401 1.00 0.00 N ATOM 0 H ASN A 26 11.785 -2.919 -8.545 1.00 0.00 H new ATOM 0 HA ASN A 26 9.834 -4.874 -8.301 1.00 0.00 H new ATOM 0 HB2 ASN A 26 12.667 -4.596 -7.254 1.00 0.00 H new ATOM 0 HB3 ASN A 26 11.727 -6.041 -6.941 1.00 0.00 H new ATOM 0 HD21 ASN A 26 13.777 -5.881 -10.313 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.123 -5.045 -8.795 1.00 0.00 H new ATOM 362 N TYR A 27 10.561 -3.389 -5.448 1.00 0.00 N ATOM 363 CA TYR A 27 10.103 -3.191 -4.078 1.00 0.00 C ATOM 364 C TYR A 27 8.728 -2.532 -4.053 1.00 0.00 C ATOM 365 O TYR A 27 7.873 -2.882 -3.239 1.00 0.00 O ATOM 366 CB TYR A 27 11.105 -2.335 -3.301 1.00 0.00 C ATOM 367 CG TYR A 27 12.446 -3.005 -3.100 1.00 0.00 C ATOM 368 CD1 TYR A 27 12.529 -4.350 -2.763 1.00 0.00 C ATOM 369 CD2 TYR A 27 13.630 -2.292 -3.249 1.00 0.00 C ATOM 370 CE1 TYR A 27 13.752 -4.965 -2.578 1.00 0.00 C ATOM 371 CE2 TYR A 27 14.857 -2.900 -3.067 1.00 0.00 C ATOM 372 CZ TYR A 27 14.913 -4.236 -2.731 1.00 0.00 C ATOM 373 OH TYR A 27 16.133 -4.846 -2.549 1.00 0.00 O ATOM 0 H TYR A 27 11.347 -2.798 -5.719 1.00 0.00 H new ATOM 0 HA TYR A 27 10.026 -4.169 -3.603 1.00 0.00 H new ATOM 0 HB2 TYR A 27 11.254 -1.394 -3.831 1.00 0.00 H new ATOM 0 HB3 TYR A 27 10.682 -2.089 -2.327 1.00 0.00 H new ATOM 0 HD1 TYR A 27 11.622 -4.924 -2.644 1.00 0.00 H new ATOM 0 HD2 TYR A 27 13.590 -1.245 -3.511 1.00 0.00 H new ATOM 0 HE1 TYR A 27 13.799 -6.011 -2.315 1.00 0.00 H new ATOM 0 HE2 TYR A 27 15.768 -2.332 -3.187 1.00 0.00 H new ATOM 0 HH TYR A 27 16.850 -4.194 -2.695 1.00 0.00 H new ATOM 383 N LEU A 28 8.521 -1.576 -4.952 1.00 0.00 N ATOM 384 CA LEU A 28 7.249 -0.867 -5.036 1.00 0.00 C ATOM 385 C LEU A 28 6.128 -1.808 -5.465 1.00 0.00 C ATOM 386 O LEU A 28 5.019 -1.752 -4.934 1.00 0.00 O ATOM 387 CB LEU A 28 7.356 0.299 -6.020 1.00 0.00 C ATOM 388 CG LEU A 28 6.033 0.890 -6.508 1.00 0.00 C ATOM 389 CD1 LEU A 28 5.140 1.245 -5.330 1.00 0.00 C ATOM 390 CD2 LEU A 28 6.284 2.113 -7.378 1.00 0.00 C ATOM 0 H LEU A 28 9.218 -1.274 -5.633 1.00 0.00 H new ATOM 0 HA LEU A 28 7.013 -0.478 -4.046 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.934 1.094 -5.549 1.00 0.00 H new ATOM 0 HB3 LEU A 28 7.923 -0.036 -6.888 1.00 0.00 H new ATOM 0 HG LEU A 28 5.522 0.139 -7.111 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.203 1.664 -5.697 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.932 0.347 -4.747 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.643 1.978 -4.700 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.331 2.520 -7.716 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.817 2.868 -6.800 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.884 1.828 -8.242 1.00 0.00 H new ATOM 402 N VAL A 29 6.425 -2.673 -6.429 1.00 0.00 N ATOM 403 CA VAL A 29 5.444 -3.629 -6.928 1.00 0.00 C ATOM 404 C VAL A 29 4.915 -4.512 -5.803 1.00 0.00 C ATOM 405 O VAL A 29 3.705 -4.634 -5.614 1.00 0.00 O ATOM 406 CB VAL A 29 6.042 -4.524 -8.030 1.00 0.00 C ATOM 407 CG1 VAL A 29 5.017 -5.543 -8.506 1.00 0.00 C ATOM 408 CG2 VAL A 29 6.543 -3.678 -9.190 1.00 0.00 C ATOM 0 H VAL A 29 7.338 -2.731 -6.880 1.00 0.00 H new ATOM 0 HA VAL A 29 4.622 -3.049 -7.348 1.00 0.00 H new ATOM 0 HB VAL A 29 6.891 -5.066 -7.613 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.458 -6.166 -9.284 1.00 0.00 H new ATOM 0 HG12 VAL A 29 4.712 -6.170 -7.669 1.00 0.00 H new ATOM 0 HG13 VAL A 29 4.146 -5.024 -8.907 1.00 0.00 H new ATOM 0 HG21 VAL A 29 6.962 -4.327 -9.959 1.00 0.00 H new ATOM 0 HG22 VAL A 29 5.714 -3.107 -9.609 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.312 -2.993 -8.835 1.00 0.00 H new ATOM 418 N GLN A 30 5.830 -5.124 -5.059 1.00 0.00 N ATOM 419 CA GLN A 30 5.456 -5.996 -3.952 1.00 0.00 C ATOM 420 C GLN A 30 4.522 -5.276 -2.984 1.00 0.00 C ATOM 421 O GLN A 30 3.705 -5.905 -2.311 1.00 0.00 O ATOM 422 CB GLN A 30 6.703 -6.480 -3.211 1.00 0.00 C ATOM 423 CG GLN A 30 7.568 -7.426 -4.028 1.00 0.00 C ATOM 424 CD GLN A 30 7.540 -8.846 -3.499 1.00 0.00 C ATOM 425 OE1 GLN A 30 7.603 -9.072 -2.290 1.00 0.00 O ATOM 426 NE2 GLN A 30 7.446 -9.813 -4.404 1.00 0.00 N ATOM 0 H GLN A 30 6.836 -5.032 -5.203 1.00 0.00 H new ATOM 0 HA GLN A 30 4.930 -6.858 -4.363 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.300 -5.616 -2.919 1.00 0.00 H new ATOM 0 HB3 GLN A 30 6.398 -6.982 -2.293 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.227 -7.421 -5.063 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.596 -7.063 -4.029 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.396 -9.580 -5.396 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.423 -10.789 -4.107 1.00 0.00 H new ATOM 435 N HIS A 31 4.649 -3.955 -2.919 1.00 0.00 N ATOM 436 CA HIS A 31 3.816 -3.149 -2.034 1.00 0.00 C ATOM 437 C HIS A 31 2.476 -2.829 -2.690 1.00 0.00 C ATOM 438 O HIS A 31 1.469 -2.645 -2.007 1.00 0.00 O ATOM 439 CB HIS A 31 4.536 -1.853 -1.661 1.00 0.00 C ATOM 440 CG HIS A 31 3.668 -0.873 -0.934 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.562 -0.836 0.440 1.00 0.00 N ATOM 442 CD2 HIS A 31 2.863 0.112 -1.399 1.00 0.00 C ATOM 443 CE1 HIS A 31 2.728 0.128 0.789 1.00 0.00 C ATOM 444 NE2 HIS A 31 2.291 0.718 -0.308 1.00 0.00 N ATOM 0 H HIS A 31 5.321 -3.420 -3.469 1.00 0.00 H new ATOM 0 HA HIS A 31 3.629 -3.726 -1.128 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.399 -2.092 -1.039 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.917 -1.385 -2.569 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.701 0.372 -2.435 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.451 0.389 1.800 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.635 1.498 -0.340 1.00 0.00 H new ATOM 452 N GLU A 32 2.473 -2.765 -4.018 1.00 0.00 N ATOM 453 CA GLU A 32 1.257 -2.466 -4.765 1.00 0.00 C ATOM 454 C GLU A 32 0.339 -3.684 -4.820 1.00 0.00 C ATOM 455 O GLU A 32 -0.877 -3.551 -4.957 1.00 0.00 O ATOM 456 CB GLU A 32 1.603 -2.009 -6.183 1.00 0.00 C ATOM 457 CG GLU A 32 2.239 -0.630 -6.241 1.00 0.00 C ATOM 458 CD GLU A 32 1.635 0.246 -7.322 1.00 0.00 C ATOM 459 OE1 GLU A 32 1.482 -0.241 -8.462 1.00 0.00 O ATOM 460 OE2 GLU A 32 1.317 1.417 -7.028 1.00 0.00 O ATOM 0 H GLU A 32 3.298 -2.916 -4.598 1.00 0.00 H new ATOM 0 HA GLU A 32 0.733 -1.661 -4.250 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.283 -2.732 -6.633 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.695 -2.007 -6.786 1.00 0.00 H new ATOM 0 HG2 GLU A 32 2.123 -0.140 -5.274 1.00 0.00 H new ATOM 0 HG3 GLU A 32 3.309 -0.735 -6.419 1.00 0.00 H new ATOM 467 N ARG A 33 0.931 -4.869 -4.713 1.00 0.00 N ATOM 468 CA ARG A 33 0.168 -6.110 -4.753 1.00 0.00 C ATOM 469 C ARG A 33 -0.464 -6.403 -3.396 1.00 0.00 C ATOM 470 O ARG A 33 -1.529 -7.017 -3.314 1.00 0.00 O ATOM 471 CB ARG A 33 1.069 -7.274 -5.169 1.00 0.00 C ATOM 472 CG ARG A 33 2.231 -7.516 -4.220 1.00 0.00 C ATOM 473 CD ARG A 33 2.929 -8.833 -4.517 1.00 0.00 C ATOM 474 NE ARG A 33 2.405 -9.927 -3.704 1.00 0.00 N ATOM 475 CZ ARG A 33 2.857 -11.174 -3.770 1.00 0.00 C ATOM 476 NH1 ARG A 33 3.837 -11.484 -4.607 1.00 0.00 N ATOM 477 NH2 ARG A 33 2.328 -12.114 -2.997 1.00 0.00 N ATOM 0 H ARG A 33 1.937 -4.995 -4.598 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.628 -5.994 -5.488 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.469 -8.182 -5.233 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.461 -7.080 -6.167 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.946 -6.697 -4.303 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.868 -7.519 -3.192 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.809 -9.077 -5.573 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.998 -8.726 -4.334 1.00 0.00 H new ATOM 0 HE ARG A 33 1.650 -9.722 -3.049 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.246 -10.764 -5.203 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.182 -12.443 -4.656 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.574 -11.879 -2.352 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.676 -13.072 -3.048 1.00 0.00 H new ATOM 491 N THR A 34 0.198 -5.959 -2.332 1.00 0.00 N ATOM 492 CA THR A 34 -0.298 -6.175 -0.978 1.00 0.00 C ATOM 493 C THR A 34 -1.602 -5.420 -0.744 1.00 0.00 C ATOM 494 O THR A 34 -2.407 -5.801 0.107 1.00 0.00 O ATOM 495 CB THR A 34 0.735 -5.733 0.076 1.00 0.00 C ATOM 496 OG1 THR A 34 1.034 -4.342 -0.085 1.00 0.00 O ATOM 497 CG2 THR A 34 2.013 -6.549 -0.044 1.00 0.00 C ATOM 0 H THR A 34 1.079 -5.448 -2.382 1.00 0.00 H new ATOM 0 HA THR A 34 -0.477 -7.245 -0.873 1.00 0.00 H new ATOM 0 HB THR A 34 0.308 -5.900 1.065 1.00 0.00 H new ATOM 0 HG1 THR A 34 0.992 -4.106 -1.035 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.727 -6.219 0.710 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.786 -7.604 0.108 1.00 0.00 H new ATOM 0 HG23 THR A 34 2.442 -6.409 -1.036 1.00 0.00 H new ATOM 505 N HIS A 35 -1.805 -4.348 -1.503 1.00 0.00 N ATOM 506 CA HIS A 35 -3.013 -3.541 -1.378 1.00 0.00 C ATOM 507 C HIS A 35 -4.250 -4.352 -1.751 1.00 0.00 C ATOM 508 O HIS A 35 -4.597 -4.468 -2.925 1.00 0.00 O ATOM 509 CB HIS A 35 -2.916 -2.300 -2.267 1.00 0.00 C ATOM 510 CG HIS A 35 -2.214 -1.149 -1.614 1.00 0.00 C ATOM 511 ND1 HIS A 35 -2.800 -0.363 -0.644 1.00 0.00 N ATOM 512 CD2 HIS A 35 -0.968 -0.653 -1.795 1.00 0.00 C ATOM 513 CE1 HIS A 35 -1.945 0.567 -0.259 1.00 0.00 C ATOM 514 NE2 HIS A 35 -0.825 0.413 -0.942 1.00 0.00 N ATOM 0 H HIS A 35 -1.149 -4.018 -2.211 1.00 0.00 H new ATOM 0 HA HIS A 35 -3.105 -3.229 -0.338 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.391 -2.561 -3.186 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.921 -1.988 -2.552 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -3.746 -0.481 -0.281 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -0.224 -1.027 -2.483 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -2.130 1.325 0.488 1.00 0.00 H new