USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 182 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 13 CYS SG : rot -160:sc= -0.935 USER MOD Set 1.2: A 16 CYS SG : rot 180:sc= -1.06 USER MOD Set 1.3: A 29 HIS : no HE2:sc= -1.62 X(o=-3.9,f=-3.4) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -0.242 K(o=-3.9,f=-4.7) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.791 X(o=-0.79,f=-1.1!) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 103 N PRO A 10 12.043 -1.334 0.218 1.00 0.00 N ATOM 104 CA PRO A 10 12.003 -0.197 -0.707 1.00 0.00 C ATOM 105 C PRO A 10 10.612 0.025 -1.292 1.00 0.00 C ATOM 106 O PRO A 10 10.323 1.086 -1.845 1.00 0.00 O ATOM 107 CB PRO A 10 12.988 -0.600 -1.807 1.00 0.00 C ATOM 108 CG PRO A 10 13.009 -2.089 -1.770 1.00 0.00 C ATOM 109 CD PRO A 10 12.802 -2.471 -0.330 1.00 0.00 C ATOM 0 HA PRO A 10 12.256 0.741 -0.212 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.665 -0.233 -2.781 1.00 0.00 H new ATOM 0 HB3 PRO A 10 13.979 -0.185 -1.622 1.00 0.00 H new ATOM 0 HG2 PRO A 10 12.224 -2.506 -2.401 1.00 0.00 H new ATOM 0 HG3 PRO A 10 13.957 -2.475 -2.144 1.00 0.00 H new ATOM 0 HD2 PRO A 10 12.249 -3.406 -0.238 1.00 0.00 H new ATOM 0 HD3 PRO A 10 13.750 -2.609 0.190 1.00 0.00 H new ATOM 117 N TYR A 11 9.755 -0.982 -1.166 1.00 0.00 N ATOM 118 CA TYR A 11 8.395 -0.897 -1.684 1.00 0.00 C ATOM 119 C TYR A 11 7.405 -0.582 -0.567 1.00 0.00 C ATOM 120 O TYR A 11 7.516 -1.102 0.542 1.00 0.00 O ATOM 121 CB TYR A 11 8.005 -2.207 -2.371 1.00 0.00 C ATOM 122 CG TYR A 11 9.014 -2.677 -3.395 1.00 0.00 C ATOM 123 CD1 TYR A 11 10.144 -3.388 -3.010 1.00 0.00 C ATOM 124 CD2 TYR A 11 8.836 -2.411 -4.747 1.00 0.00 C ATOM 125 CE1 TYR A 11 11.069 -3.819 -3.942 1.00 0.00 C ATOM 126 CE2 TYR A 11 9.755 -2.839 -5.686 1.00 0.00 C ATOM 127 CZ TYR A 11 10.869 -3.542 -5.278 1.00 0.00 C ATOM 128 OH TYR A 11 11.787 -3.971 -6.210 1.00 0.00 O ATOM 0 H TYR A 11 9.978 -1.867 -0.710 1.00 0.00 H new ATOM 0 HA TYR A 11 8.362 -0.088 -2.414 1.00 0.00 H new ATOM 0 HB2 TYR A 11 7.880 -2.981 -1.614 1.00 0.00 H new ATOM 0 HB3 TYR A 11 7.038 -2.078 -2.858 1.00 0.00 H new ATOM 0 HD1 TYR A 11 10.302 -3.608 -1.964 1.00 0.00 H new ATOM 0 HD2 TYR A 11 7.965 -1.860 -5.070 1.00 0.00 H new ATOM 0 HE1 TYR A 11 11.943 -4.369 -3.626 1.00 0.00 H new ATOM 0 HE2 TYR A 11 9.602 -2.624 -6.733 1.00 0.00 H new ATOM 0 HH TYR A 11 11.498 -3.695 -7.105 1.00 0.00 H new ATOM 138 N GLY A 12 6.434 0.276 -0.869 1.00 0.00 N ATOM 139 CA GLY A 12 5.438 0.646 0.118 1.00 0.00 C ATOM 140 C GLY A 12 4.135 1.097 -0.514 1.00 0.00 C ATOM 141 O GLY A 12 4.128 1.639 -1.619 1.00 0.00 O ATOM 0 H GLY A 12 6.320 0.721 -1.780 1.00 0.00 H new ATOM 0 HA2 GLY A 12 5.246 -0.204 0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 12 5.831 1.447 0.744 1.00 0.00 H new ATOM 145 N CYS A 13 3.030 0.871 0.188 1.00 0.00 N ATOM 146 CA CYS A 13 1.715 1.255 -0.310 1.00 0.00 C ATOM 147 C CYS A 13 1.344 2.659 0.158 1.00 0.00 C ATOM 148 O CYS A 13 1.264 2.923 1.357 1.00 0.00 O ATOM 149 CB CYS A 13 0.657 0.253 0.157 1.00 0.00 C ATOM 150 SG CYS A 13 -1.003 0.549 -0.533 1.00 0.00 S ATOM 0 H CYS A 13 3.019 0.423 1.104 1.00 0.00 H new ATOM 0 HA CYS A 13 1.752 1.253 -1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.978 -0.752 -0.116 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.597 0.284 1.245 1.00 0.00 H new ATOM 0 HG CYS A 13 -1.892 -0.044 0.207 1.00 0.00 H new ATOM 155 N ASN A 14 1.120 3.555 -0.797 1.00 0.00 N ATOM 156 CA ASN A 14 0.758 4.933 -0.483 1.00 0.00 C ATOM 157 C ASN A 14 -0.726 5.042 -0.146 1.00 0.00 C ATOM 158 O ASN A 14 -1.129 5.881 0.659 1.00 0.00 O ATOM 159 CB ASN A 14 1.094 5.851 -1.660 1.00 0.00 C ATOM 160 CG ASN A 14 0.969 7.319 -1.302 1.00 0.00 C ATOM 161 OD1 ASN A 14 0.447 7.669 -0.243 1.00 0.00 O ATOM 162 ND2 ASN A 14 1.448 8.187 -2.186 1.00 0.00 N ATOM 0 H ASN A 14 1.183 3.352 -1.795 1.00 0.00 H new ATOM 0 HA ASN A 14 1.334 5.245 0.388 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.110 5.647 -1.997 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.430 5.625 -2.494 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.391 9.188 -2.000 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.873 7.852 -3.051 1.00 0.00 H new ATOM 169 N GLU A 15 -1.533 4.188 -0.767 1.00 0.00 N ATOM 170 CA GLU A 15 -2.972 4.189 -0.532 1.00 0.00 C ATOM 171 C GLU A 15 -3.279 4.228 0.962 1.00 0.00 C ATOM 172 O GLU A 15 -3.951 5.140 1.446 1.00 0.00 O ATOM 173 CB GLU A 15 -3.616 2.953 -1.164 1.00 0.00 C ATOM 174 CG GLU A 15 -3.438 2.877 -2.671 1.00 0.00 C ATOM 175 CD GLU A 15 -4.451 3.720 -3.421 1.00 0.00 C ATOM 176 OE1 GLU A 15 -4.310 4.961 -3.415 1.00 0.00 O ATOM 177 OE2 GLU A 15 -5.384 3.140 -4.013 1.00 0.00 O ATOM 0 H GLU A 15 -1.215 3.487 -1.436 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.389 5.083 -0.995 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.188 2.059 -0.711 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -4.681 2.950 -0.932 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -2.432 3.207 -2.931 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.526 1.839 -2.992 1.00 0.00 H new ATOM 184 N CYS A 16 -2.784 3.232 1.688 1.00 0.00 N ATOM 185 CA CYS A 16 -3.005 3.150 3.127 1.00 0.00 C ATOM 186 C CYS A 16 -1.737 3.514 3.894 1.00 0.00 C ATOM 187 O CYS A 16 -1.778 4.286 4.851 1.00 0.00 O ATOM 188 CB CYS A 16 -3.462 1.742 3.514 1.00 0.00 C ATOM 189 SG CYS A 16 -2.190 0.459 3.287 1.00 0.00 S ATOM 0 H CYS A 16 -2.226 2.469 1.303 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.785 3.864 3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.775 1.747 4.558 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.337 1.480 2.920 1.00 0.00 H new ATOM 0 HG CYS A 16 -2.670 -0.696 3.643 1.00 0.00 H new ATOM 194 N GLY A 17 -0.611 2.953 3.465 1.00 0.00 N ATOM 195 CA GLY A 17 0.653 3.230 4.122 1.00 0.00 C ATOM 196 C GLY A 17 1.335 1.972 4.622 1.00 0.00 C ATOM 197 O GLY A 17 1.990 1.983 5.664 1.00 0.00 O ATOM 0 H GLY A 17 -0.551 2.312 2.674 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.315 3.746 3.427 1.00 0.00 H new ATOM 0 HA3 GLY A 17 0.483 3.905 4.961 1.00 0.00 H new ATOM 201 N LYS A 18 1.182 0.882 3.877 1.00 0.00 N ATOM 202 CA LYS A 18 1.787 -0.391 4.250 1.00 0.00 C ATOM 203 C LYS A 18 3.176 -0.533 3.636 1.00 0.00 C ATOM 204 O LYS A 18 3.576 0.267 2.790 1.00 0.00 O ATOM 205 CB LYS A 18 0.898 -1.553 3.801 1.00 0.00 C ATOM 206 CG LYS A 18 1.244 -2.875 4.464 1.00 0.00 C ATOM 207 CD LYS A 18 0.137 -3.899 4.276 1.00 0.00 C ATOM 208 CE LYS A 18 -0.907 -3.800 5.379 1.00 0.00 C ATOM 209 NZ LYS A 18 -1.591 -5.102 5.613 1.00 0.00 N ATOM 0 H LYS A 18 0.644 0.855 3.011 1.00 0.00 H new ATOM 0 HA LYS A 18 1.884 -0.415 5.335 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.142 -1.309 4.018 1.00 0.00 H new ATOM 0 HB3 LYS A 18 0.980 -1.666 2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.173 -3.261 4.045 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.416 -2.715 5.528 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.340 -3.747 3.308 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.565 -4.902 4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.430 -3.469 6.302 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.646 -3.044 5.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.294 -4.993 6.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.067 -5.406 4.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.890 -5.818 5.892 1.00 0.00 H new ATOM 223 N ASP A 19 3.906 -1.557 4.065 1.00 0.00 N ATOM 224 CA ASP A 19 5.250 -1.805 3.556 1.00 0.00 C ATOM 225 C ASP A 19 5.415 -3.266 3.150 1.00 0.00 C ATOM 226 O ASP A 19 4.863 -4.165 3.786 1.00 0.00 O ATOM 227 CB ASP A 19 6.294 -1.435 4.609 1.00 0.00 C ATOM 228 CG ASP A 19 5.832 -0.307 5.511 1.00 0.00 C ATOM 229 OD1 ASP A 19 6.082 0.868 5.169 1.00 0.00 O ATOM 230 OD2 ASP A 19 5.220 -0.599 6.559 1.00 0.00 O ATOM 0 H ASP A 19 3.589 -2.229 4.764 1.00 0.00 H new ATOM 0 HA ASP A 19 5.399 -1.182 2.674 1.00 0.00 H new ATOM 0 HB2 ASP A 19 6.521 -2.312 5.216 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.219 -1.143 4.112 1.00 0.00 H new ATOM 235 N PHE A 20 6.177 -3.497 2.086 1.00 0.00 N ATOM 236 CA PHE A 20 6.414 -4.849 1.593 1.00 0.00 C ATOM 237 C PHE A 20 7.878 -5.039 1.207 1.00 0.00 C ATOM 238 O PHE A 20 8.543 -4.099 0.773 1.00 0.00 O ATOM 239 CB PHE A 20 5.516 -5.140 0.389 1.00 0.00 C ATOM 240 CG PHE A 20 4.064 -4.843 0.638 1.00 0.00 C ATOM 241 CD1 PHE A 20 3.601 -3.537 0.638 1.00 0.00 C ATOM 242 CD2 PHE A 20 3.164 -5.870 0.871 1.00 0.00 C ATOM 243 CE1 PHE A 20 2.266 -3.262 0.867 1.00 0.00 C ATOM 244 CE2 PHE A 20 1.828 -5.600 1.101 1.00 0.00 C ATOM 245 CZ PHE A 20 1.378 -4.294 1.098 1.00 0.00 C ATOM 0 H PHE A 20 6.641 -2.765 1.548 1.00 0.00 H new ATOM 0 HA PHE A 20 6.174 -5.548 2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 20 5.859 -4.550 -0.461 1.00 0.00 H new ATOM 0 HB3 PHE A 20 5.622 -6.189 0.112 1.00 0.00 H new ATOM 0 HD1 PHE A 20 4.290 -2.726 0.457 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.510 -6.893 0.873 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.917 -2.240 0.865 1.00 0.00 H new ATOM 0 HE2 PHE A 20 1.137 -6.409 1.283 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.334 -4.081 1.276 1.00 0.00 H new ATOM 255 N SER A 21 8.373 -6.262 1.370 1.00 0.00 N ATOM 256 CA SER A 21 9.759 -6.575 1.044 1.00 0.00 C ATOM 257 C SER A 21 9.970 -6.597 -0.467 1.00 0.00 C ATOM 258 O SER A 21 10.931 -6.023 -0.979 1.00 0.00 O ATOM 259 CB SER A 21 10.154 -7.926 1.645 1.00 0.00 C ATOM 260 OG SER A 21 11.378 -8.387 1.101 1.00 0.00 O ATOM 0 H SER A 21 7.835 -7.052 1.726 1.00 0.00 H new ATOM 0 HA SER A 21 10.391 -5.796 1.471 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.245 -7.834 2.727 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.369 -8.657 1.453 1.00 0.00 H new ATOM 0 HG SER A 21 11.609 -9.251 1.502 1.00 0.00 H new ATOM 266 N SER A 22 9.064 -7.263 -1.175 1.00 0.00 N ATOM 267 CA SER A 22 9.151 -7.364 -2.627 1.00 0.00 C ATOM 268 C SER A 22 8.015 -6.594 -3.294 1.00 0.00 C ATOM 269 O SER A 22 7.039 -6.217 -2.645 1.00 0.00 O ATOM 270 CB SER A 22 9.112 -8.831 -3.061 1.00 0.00 C ATOM 271 OG SER A 22 10.326 -9.489 -2.744 1.00 0.00 O ATOM 0 H SER A 22 8.261 -7.741 -0.767 1.00 0.00 H new ATOM 0 HA SER A 22 10.098 -6.925 -2.941 1.00 0.00 H new ATOM 0 HB2 SER A 22 8.281 -9.337 -2.569 1.00 0.00 H new ATOM 0 HB3 SER A 22 8.932 -8.891 -4.134 1.00 0.00 H new ATOM 0 HG SER A 22 10.275 -10.425 -3.030 1.00 0.00 H new ATOM 277 N LYS A 23 8.150 -6.364 -4.596 1.00 0.00 N ATOM 278 CA LYS A 23 7.137 -5.640 -5.354 1.00 0.00 C ATOM 279 C LYS A 23 5.860 -6.464 -5.480 1.00 0.00 C ATOM 280 O LYS A 23 4.769 -5.990 -5.163 1.00 0.00 O ATOM 281 CB LYS A 23 7.668 -5.286 -6.745 1.00 0.00 C ATOM 282 CG LYS A 23 6.602 -4.745 -7.683 1.00 0.00 C ATOM 283 CD LYS A 23 6.093 -3.389 -7.226 1.00 0.00 C ATOM 284 CE LYS A 23 6.909 -2.255 -7.829 1.00 0.00 C ATOM 285 NZ LYS A 23 6.097 -1.019 -8.001 1.00 0.00 N ATOM 0 H LYS A 23 8.952 -6.669 -5.148 1.00 0.00 H new ATOM 0 HA LYS A 23 6.904 -4.721 -4.816 1.00 0.00 H new ATOM 0 HB2 LYS A 23 8.461 -4.545 -6.644 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.116 -6.174 -7.191 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.011 -4.661 -8.690 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.771 -5.448 -7.735 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.047 -3.277 -7.511 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.135 -3.331 -6.138 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.764 -2.042 -7.187 1.00 0.00 H new ATOM 0 HE3 LYS A 23 7.305 -2.567 -8.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.688 -0.270 -8.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.295 -1.216 -8.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.740 -0.707 -7.076 1.00 0.00 H new ATOM 299 N SER A 24 6.003 -7.702 -5.944 1.00 0.00 N ATOM 300 CA SER A 24 4.860 -8.591 -6.114 1.00 0.00 C ATOM 301 C SER A 24 3.876 -8.439 -4.958 1.00 0.00 C ATOM 302 O SER A 24 2.716 -8.080 -5.159 1.00 0.00 O ATOM 303 CB SER A 24 5.328 -10.045 -6.212 1.00 0.00 C ATOM 304 OG SER A 24 4.453 -10.809 -7.023 1.00 0.00 O ATOM 0 H SER A 24 6.899 -8.111 -6.209 1.00 0.00 H new ATOM 0 HA SER A 24 4.352 -8.316 -7.039 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.336 -10.079 -6.627 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.379 -10.482 -5.215 1.00 0.00 H new ATOM 0 HG SER A 24 4.775 -11.733 -7.071 1.00 0.00 H new ATOM 310 N TYR A 25 4.349 -8.714 -3.748 1.00 0.00 N ATOM 311 CA TYR A 25 3.511 -8.610 -2.558 1.00 0.00 C ATOM 312 C TYR A 25 2.719 -7.306 -2.563 1.00 0.00 C ATOM 313 O TYR A 25 1.527 -7.290 -2.253 1.00 0.00 O ATOM 314 CB TYR A 25 4.370 -8.694 -1.295 1.00 0.00 C ATOM 315 CG TYR A 25 5.049 -10.032 -1.112 1.00 0.00 C ATOM 316 CD1 TYR A 25 4.327 -11.216 -1.195 1.00 0.00 C ATOM 317 CD2 TYR A 25 6.412 -10.113 -0.856 1.00 0.00 C ATOM 318 CE1 TYR A 25 4.943 -12.442 -1.028 1.00 0.00 C ATOM 319 CE2 TYR A 25 7.036 -11.334 -0.689 1.00 0.00 C ATOM 320 CZ TYR A 25 6.298 -12.495 -0.775 1.00 0.00 C ATOM 321 OH TYR A 25 6.916 -13.713 -0.608 1.00 0.00 O ATOM 0 H TYR A 25 5.308 -9.011 -3.564 1.00 0.00 H new ATOM 0 HA TYR A 25 2.807 -9.442 -2.566 1.00 0.00 H new ATOM 0 HB2 TYR A 25 5.129 -7.913 -1.330 1.00 0.00 H new ATOM 0 HB3 TYR A 25 3.744 -8.492 -0.426 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.266 -11.178 -1.393 1.00 0.00 H new ATOM 0 HD2 TYR A 25 6.994 -9.206 -0.786 1.00 0.00 H new ATOM 0 HE1 TYR A 25 4.367 -13.353 -1.095 1.00 0.00 H new ATOM 0 HE2 TYR A 25 8.097 -11.379 -0.492 1.00 0.00 H new ATOM 0 HH TYR A 25 7.871 -13.575 -0.438 1.00 0.00 H new ATOM 331 N LEU A 26 3.389 -6.216 -2.917 1.00 0.00 N ATOM 332 CA LEU A 26 2.748 -4.906 -2.963 1.00 0.00 C ATOM 333 C LEU A 26 1.677 -4.861 -4.047 1.00 0.00 C ATOM 334 O LEU A 26 0.498 -4.649 -3.760 1.00 0.00 O ATOM 335 CB LEU A 26 3.791 -3.815 -3.215 1.00 0.00 C ATOM 336 CG LEU A 26 3.243 -2.432 -3.568 1.00 0.00 C ATOM 337 CD1 LEU A 26 2.533 -1.818 -2.371 1.00 0.00 C ATOM 338 CD2 LEU A 26 4.364 -1.521 -4.050 1.00 0.00 C ATOM 0 H LEU A 26 4.375 -6.212 -3.176 1.00 0.00 H new ATOM 0 HA LEU A 26 2.270 -4.729 -1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.412 -3.721 -2.324 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.443 -4.143 -4.025 1.00 0.00 H new ATOM 0 HG LEU A 26 2.520 -2.544 -4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.150 -0.834 -2.641 1.00 0.00 H new ATOM 0 HD12 LEU A 26 1.705 -2.460 -2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.235 -1.719 -1.543 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.956 -0.541 -4.297 1.00 0.00 H new ATOM 0 HD22 LEU A 26 5.111 -1.415 -3.263 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.829 -1.954 -4.936 1.00 0.00 H new ATOM 350 N ILE A 27 2.093 -5.065 -5.292 1.00 0.00 N ATOM 351 CA ILE A 27 1.168 -5.051 -6.419 1.00 0.00 C ATOM 352 C ILE A 27 -0.102 -5.830 -6.096 1.00 0.00 C ATOM 353 O ILE A 27 -1.207 -5.403 -6.431 1.00 0.00 O ATOM 354 CB ILE A 27 1.814 -5.645 -7.684 1.00 0.00 C ATOM 355 CG1 ILE A 27 3.037 -4.822 -8.094 1.00 0.00 C ATOM 356 CG2 ILE A 27 0.802 -5.701 -8.819 1.00 0.00 C ATOM 357 CD1 ILE A 27 3.874 -5.478 -9.169 1.00 0.00 C ATOM 0 H ILE A 27 3.065 -5.242 -5.546 1.00 0.00 H new ATOM 0 HA ILE A 27 0.914 -4.008 -6.607 1.00 0.00 H new ATOM 0 HB ILE A 27 2.141 -6.661 -7.464 1.00 0.00 H new ATOM 0 HG12 ILE A 27 2.706 -3.846 -8.448 1.00 0.00 H new ATOM 0 HG13 ILE A 27 3.659 -4.648 -7.216 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.274 -6.123 -9.706 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.041 -6.326 -8.524 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.448 -4.694 -9.041 1.00 0.00 H new ATOM 0 HD11 ILE A 27 4.723 -4.839 -9.410 1.00 0.00 H new ATOM 0 HD12 ILE A 27 4.235 -6.442 -8.811 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.267 -5.627 -10.062 1.00 0.00 H new ATOM 369 N VAL A 28 0.062 -6.975 -5.442 1.00 0.00 N ATOM 370 CA VAL A 28 -1.072 -7.813 -5.070 1.00 0.00 C ATOM 371 C VAL A 28 -1.957 -7.116 -4.044 1.00 0.00 C ATOM 372 O VAL A 28 -3.184 -7.196 -4.111 1.00 0.00 O ATOM 373 CB VAL A 28 -0.606 -9.165 -4.497 1.00 0.00 C ATOM 374 CG1 VAL A 28 -1.801 -10.001 -4.064 1.00 0.00 C ATOM 375 CG2 VAL A 28 0.237 -9.914 -5.518 1.00 0.00 C ATOM 0 H VAL A 28 0.970 -7.344 -5.159 1.00 0.00 H new ATOM 0 HA VAL A 28 -1.646 -7.991 -5.979 1.00 0.00 H new ATOM 0 HB VAL A 28 0.012 -8.975 -3.619 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -1.453 -10.952 -3.662 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.361 -9.466 -3.297 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.447 -10.185 -4.923 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.558 -10.867 -5.096 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.354 -10.095 -6.416 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.113 -9.318 -5.775 1.00 0.00 H new ATOM 385 N HIS A 29 -1.327 -6.432 -3.094 1.00 0.00 N ATOM 386 CA HIS A 29 -2.059 -5.719 -2.053 1.00 0.00 C ATOM 387 C HIS A 29 -2.793 -4.514 -2.633 1.00 0.00 C ATOM 388 O HIS A 29 -4.006 -4.381 -2.475 1.00 0.00 O ATOM 389 CB HIS A 29 -1.103 -5.266 -0.948 1.00 0.00 C ATOM 390 CG HIS A 29 -1.738 -4.354 0.056 1.00 0.00 C ATOM 391 ND1 HIS A 29 -2.418 -4.812 1.165 1.00 0.00 N ATOM 392 CD2 HIS A 29 -1.792 -3.003 0.115 1.00 0.00 C ATOM 393 CE1 HIS A 29 -2.864 -3.782 1.861 1.00 0.00 C ATOM 394 NE2 HIS A 29 -2.497 -2.673 1.246 1.00 0.00 N ATOM 0 H HIS A 29 -0.312 -6.356 -3.024 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.796 -6.401 -1.629 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.713 -6.144 -0.433 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.252 -4.758 -1.401 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.555 -5.793 1.409 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.361 -2.313 -0.595 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.432 -3.838 2.778 1.00 0.00 H new ATOM 402 N GLN A 30 -2.049 -3.640 -3.302 1.00 0.00 N ATOM 403 CA GLN A 30 -2.630 -2.445 -3.904 1.00 0.00 C ATOM 404 C GLN A 30 -3.991 -2.753 -4.520 1.00 0.00 C ATOM 405 O GLN A 30 -4.833 -1.866 -4.664 1.00 0.00 O ATOM 406 CB GLN A 30 -1.691 -1.877 -4.969 1.00 0.00 C ATOM 407 CG GLN A 30 -0.481 -1.159 -4.394 1.00 0.00 C ATOM 408 CD GLN A 30 0.209 -0.271 -5.411 1.00 0.00 C ATOM 409 OE1 GLN A 30 0.614 -0.731 -6.479 1.00 0.00 O ATOM 410 NE2 GLN A 30 0.346 1.008 -5.084 1.00 0.00 N ATOM 0 H GLN A 30 -1.043 -3.736 -3.441 1.00 0.00 H new ATOM 0 HA GLN A 30 -2.767 -1.702 -3.118 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.350 -2.689 -5.611 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -2.248 -1.184 -5.600 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.793 -0.555 -3.542 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.230 -1.896 -4.019 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.005 1.346 -4.188 1.00 0.00 H new ATOM 0 HE22 GLN A 30 0.802 1.653 -5.729 1.00 0.00 H new ATOM 419 N ARG A 31 -4.199 -4.015 -4.881 1.00 0.00 N ATOM 420 CA ARG A 31 -5.457 -4.439 -5.483 1.00 0.00 C ATOM 421 C ARG A 31 -6.629 -4.162 -4.546 1.00 0.00 C ATOM 422 O ARG A 31 -7.667 -3.651 -4.968 1.00 0.00 O ATOM 423 CB ARG A 31 -5.406 -5.929 -5.827 1.00 0.00 C ATOM 424 CG ARG A 31 -4.241 -6.307 -6.727 1.00 0.00 C ATOM 425 CD ARG A 31 -4.149 -7.813 -6.917 1.00 0.00 C ATOM 426 NE ARG A 31 -5.371 -8.367 -7.493 1.00 0.00 N ATOM 427 CZ ARG A 31 -5.704 -9.651 -7.414 1.00 0.00 C ATOM 428 NH1 ARG A 31 -4.911 -10.507 -6.785 1.00 0.00 N ATOM 429 NH2 ARG A 31 -6.833 -10.080 -7.964 1.00 0.00 N ATOM 0 H ARG A 31 -3.513 -4.761 -4.767 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.603 -3.867 -6.399 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -5.342 -6.504 -4.903 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.338 -6.213 -6.315 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.357 -5.823 -7.697 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.311 -5.936 -6.295 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.305 -8.046 -7.566 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.953 -8.288 -5.956 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.003 -7.734 -7.983 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.043 -10.181 -6.360 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.169 -11.492 -6.726 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.446 -9.424 -8.448 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.088 -11.066 -7.903 1.00 0.00 H new ATOM 443 N ILE A 32 -6.456 -4.504 -3.274 1.00 0.00 N ATOM 444 CA ILE A 32 -7.499 -4.292 -2.278 1.00 0.00 C ATOM 445 C ILE A 32 -7.925 -2.828 -2.231 1.00 0.00 C ATOM 446 O ILE A 32 -8.937 -2.485 -1.620 1.00 0.00 O ATOM 447 CB ILE A 32 -7.033 -4.724 -0.875 1.00 0.00 C ATOM 448 CG1 ILE A 32 -5.966 -3.762 -0.349 1.00 0.00 C ATOM 449 CG2 ILE A 32 -6.500 -6.148 -0.909 1.00 0.00 C ATOM 450 CD1 ILE A 32 -6.041 -3.533 1.144 1.00 0.00 C ATOM 0 H ILE A 32 -5.604 -4.929 -2.909 1.00 0.00 H new ATOM 0 HA ILE A 32 -8.349 -4.906 -2.575 1.00 0.00 H new ATOM 0 HB ILE A 32 -7.888 -4.693 -0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -4.980 -4.154 -0.599 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -6.068 -2.805 -0.861 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -6.175 -6.439 0.090 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -7.287 -6.823 -1.245 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -5.656 -6.204 -1.596 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -5.255 -2.841 1.446 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -7.013 -3.111 1.399 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -5.909 -4.481 1.665 1.00 0.00 H new ATOM 462 N HIS A 33 -7.147 -1.970 -2.883 1.00 0.00 N ATOM 463 CA HIS A 33 -7.445 -0.543 -2.918 1.00 0.00 C ATOM 464 C HIS A 33 -7.954 -0.128 -4.295 1.00 0.00 C ATOM 465 O HIS A 33 -8.855 0.703 -4.411 1.00 0.00 O ATOM 466 CB HIS A 33 -6.200 0.269 -2.556 1.00 0.00 C ATOM 467 CG HIS A 33 -5.744 0.068 -1.144 1.00 0.00 C ATOM 468 ND1 HIS A 33 -6.513 0.405 -0.050 1.00 0.00 N ATOM 469 CD2 HIS A 33 -4.591 -0.440 -0.650 1.00 0.00 C ATOM 470 CE1 HIS A 33 -5.851 0.115 1.056 1.00 0.00 C ATOM 471 NE2 HIS A 33 -4.682 -0.400 0.720 1.00 0.00 N ATOM 0 H HIS A 33 -6.306 -2.238 -3.394 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.226 -0.342 -2.185 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -5.390 -0.002 -3.233 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -6.407 1.327 -2.715 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -3.755 -0.808 -1.226 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -6.206 0.272 2.064 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -3.964 -0.716 1.372 1.00 0.00 H new