USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 12 CYS SG : rot 30:sc= -1.3 USER MOD Set 1.2: A 15 CYS SG : rot -139:sc= -1.25 USER MOD Set 1.3: A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -4.33! C(o=-12!,f=-17!) USER MOD Set 1.5: A 32 HIS : no HD1:sc= -4.82! C(o=-12!,f=-18!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.137 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.173 X(o=-0.17,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -139:sc= -0.0481 (180deg=-1.25) USER MOD Single : A 23 HIS : no HD1:sc= -4.68 X(o=-4.7,f=-5!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.199 X(o=-0.2,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.214 -5.684 -1.051 1.00 0.00 N ATOM 108 CA PHE A 10 -7.144 -4.906 -1.665 1.00 0.00 C ATOM 109 C PHE A 10 -5.777 -5.404 -1.205 1.00 0.00 C ATOM 110 O PHE A 10 -5.429 -5.298 -0.028 1.00 0.00 O ATOM 111 CB PHE A 10 -7.301 -3.423 -1.323 1.00 0.00 C ATOM 112 CG PHE A 10 -8.265 -2.700 -2.220 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.626 -2.727 -1.962 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.810 -1.993 -3.322 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.515 -2.064 -2.786 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.694 -1.328 -4.150 1.00 0.00 C ATOM 117 CZ PHE A 10 -10.049 -1.362 -3.881 1.00 0.00 C ATOM 0 HA PHE A 10 -7.212 -5.031 -2.746 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.638 -3.330 -0.291 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.326 -2.939 -1.385 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.996 -3.273 -1.107 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.752 -1.962 -3.536 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.574 -2.094 -2.574 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.326 -0.782 -5.006 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.742 -0.841 -4.525 1.00 0.00 H new ATOM 127 N THR A 11 -5.005 -5.947 -2.141 1.00 0.00 N ATOM 128 CA THR A 11 -3.677 -6.462 -1.832 1.00 0.00 C ATOM 129 C THR A 11 -2.616 -5.381 -1.996 1.00 0.00 C ATOM 130 O THR A 11 -2.753 -4.483 -2.827 1.00 0.00 O ATOM 131 CB THR A 11 -3.317 -7.660 -2.732 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.436 -8.546 -2.840 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.118 -8.413 -2.175 1.00 0.00 C ATOM 0 H THR A 11 -5.277 -6.041 -3.120 1.00 0.00 H new ATOM 0 HA THR A 11 -3.699 -6.790 -0.793 1.00 0.00 H new ATOM 0 HB THR A 11 -3.060 -7.280 -3.721 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.199 -9.303 -3.415 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.882 -9.254 -2.827 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.260 -7.743 -2.122 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.352 -8.782 -1.176 1.00 0.00 H new ATOM 141 N CYS A 12 -1.557 -5.472 -1.198 1.00 0.00 N ATOM 142 CA CYS A 12 -0.471 -4.501 -1.254 1.00 0.00 C ATOM 143 C CYS A 12 0.729 -5.069 -2.006 1.00 0.00 C ATOM 144 O CYS A 12 1.272 -6.108 -1.632 1.00 0.00 O ATOM 145 CB CYS A 12 -0.053 -4.090 0.160 1.00 0.00 C ATOM 146 SG CYS A 12 1.126 -2.702 0.212 1.00 0.00 S ATOM 0 H CYS A 12 -1.428 -6.209 -0.505 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.830 -3.622 -1.790 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.944 -3.818 0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.392 -4.950 0.660 1.00 0.00 H new ATOM 0 HG CYS A 12 0.930 -1.927 -0.813 1.00 0.00 H new ATOM 151 N GLU A 13 1.135 -4.380 -3.068 1.00 0.00 N ATOM 152 CA GLU A 13 2.270 -4.817 -3.872 1.00 0.00 C ATOM 153 C GLU A 13 3.585 -4.330 -3.269 1.00 0.00 C ATOM 154 O GLU A 13 4.560 -4.098 -3.983 1.00 0.00 O ATOM 155 CB GLU A 13 2.134 -4.304 -5.307 1.00 0.00 C ATOM 156 CG GLU A 13 2.153 -2.789 -5.416 1.00 0.00 C ATOM 157 CD GLU A 13 2.006 -2.304 -6.845 1.00 0.00 C ATOM 158 OE1 GLU A 13 2.986 -2.413 -7.612 1.00 0.00 O ATOM 159 OE2 GLU A 13 0.911 -1.817 -7.197 1.00 0.00 O ATOM 0 H GLU A 13 0.695 -3.518 -3.391 1.00 0.00 H new ATOM 0 HA GLU A 13 2.277 -5.907 -3.882 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.946 -4.713 -5.909 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.202 -4.679 -5.731 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.346 -2.375 -4.811 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.088 -2.411 -5.002 1.00 0.00 H new ATOM 166 N TYR A 14 3.602 -4.178 -1.949 1.00 0.00 N ATOM 167 CA TYR A 14 4.795 -3.716 -1.249 1.00 0.00 C ATOM 168 C TYR A 14 5.202 -4.701 -0.157 1.00 0.00 C ATOM 169 O TYR A 14 6.387 -4.968 0.045 1.00 0.00 O ATOM 170 CB TYR A 14 4.551 -2.334 -0.640 1.00 0.00 C ATOM 171 CG TYR A 14 4.277 -1.260 -1.667 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.092 -1.251 -2.393 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.202 -0.252 -1.911 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.838 -0.271 -3.333 1.00 0.00 C ATOM 175 CE2 TYR A 14 4.955 0.733 -2.848 1.00 0.00 C ATOM 176 CZ TYR A 14 3.772 0.719 -3.557 1.00 0.00 C ATOM 177 OH TYR A 14 3.522 1.697 -4.491 1.00 0.00 O ATOM 0 H TYR A 14 2.804 -4.368 -1.343 1.00 0.00 H new ATOM 0 HA TYR A 14 5.607 -3.649 -1.973 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.706 -2.393 0.046 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.422 -2.047 -0.050 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.357 -2.023 -2.219 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.130 -0.238 -1.359 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.913 -0.280 -3.890 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.684 1.510 -3.024 1.00 0.00 H new ATOM 0 HH TYR A 14 4.279 2.318 -4.525 1.00 0.00 H new ATOM 187 N CYS A 15 4.210 -5.239 0.544 1.00 0.00 N ATOM 188 CA CYS A 15 4.461 -6.195 1.615 1.00 0.00 C ATOM 189 C CYS A 15 3.515 -7.388 1.513 1.00 0.00 C ATOM 190 O CYS A 15 3.426 -8.204 2.430 1.00 0.00 O ATOM 191 CB CYS A 15 4.301 -5.519 2.979 1.00 0.00 C ATOM 192 SG CYS A 15 2.676 -4.737 3.235 1.00 0.00 S ATOM 0 H CYS A 15 3.224 -5.029 0.389 1.00 0.00 H new ATOM 0 HA CYS A 15 5.485 -6.555 1.513 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.463 -6.261 3.761 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.078 -4.763 3.091 1.00 0.00 H new ATOM 0 HG CYS A 15 2.834 -3.591 3.828 1.00 0.00 H new ATOM 197 N ASN A 16 2.810 -7.483 0.391 1.00 0.00 N ATOM 198 CA ASN A 16 1.870 -8.575 0.168 1.00 0.00 C ATOM 199 C ASN A 16 0.789 -8.591 1.245 1.00 0.00 C ATOM 200 O ASN A 16 0.276 -9.649 1.610 1.00 0.00 O ATOM 201 CB ASN A 16 2.608 -9.915 0.150 1.00 0.00 C ATOM 202 CG ASN A 16 3.503 -10.066 -1.065 1.00 0.00 C ATOM 203 OD1 ASN A 16 3.180 -10.798 -2.000 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.635 -9.372 -1.055 1.00 0.00 N ATOM 0 H ASN A 16 2.872 -6.816 -0.379 1.00 0.00 H new ATOM 0 HA ASN A 16 1.392 -8.418 -0.799 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.209 -10.008 1.054 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.881 -10.727 0.166 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.278 -9.433 -1.845 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.862 -8.777 -0.258 1.00 0.00 H new ATOM 211 N LYS A 17 0.448 -7.411 1.751 1.00 0.00 N ATOM 212 CA LYS A 17 -0.572 -7.287 2.785 1.00 0.00 C ATOM 213 C LYS A 17 -1.921 -6.914 2.177 1.00 0.00 C ATOM 214 O LYS A 17 -2.021 -5.967 1.397 1.00 0.00 O ATOM 215 CB LYS A 17 -0.158 -6.235 3.816 1.00 0.00 C ATOM 216 CG LYS A 17 -1.006 -6.251 5.076 1.00 0.00 C ATOM 217 CD LYS A 17 -0.763 -5.016 5.928 1.00 0.00 C ATOM 218 CE LYS A 17 0.643 -5.008 6.509 1.00 0.00 C ATOM 219 NZ LYS A 17 0.773 -4.036 7.630 1.00 0.00 N ATOM 0 H LYS A 17 0.864 -6.526 1.461 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.670 -8.253 3.280 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.885 -6.396 4.088 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.219 -5.247 3.359 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.060 -6.306 4.805 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.779 -7.145 5.657 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.914 -4.121 5.325 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.493 -4.981 6.737 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.895 -6.007 6.863 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.358 -4.757 5.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.745 -4.060 7.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.557 -3.079 7.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.108 -4.290 8.388 1.00 0.00 H new ATOM 233 N VAL A 18 -2.956 -7.664 2.541 1.00 0.00 N ATOM 234 CA VAL A 18 -4.300 -7.410 2.033 1.00 0.00 C ATOM 235 C VAL A 18 -5.128 -6.621 3.040 1.00 0.00 C ATOM 236 O VAL A 18 -4.798 -6.567 4.225 1.00 0.00 O ATOM 237 CB VAL A 18 -5.031 -8.724 1.701 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.613 -9.237 0.331 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.765 -9.768 2.774 1.00 0.00 C ATOM 0 H VAL A 18 -2.890 -8.452 3.185 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.189 -6.824 1.121 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.103 -8.526 1.677 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.140 -10.166 0.114 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.861 -8.494 -0.427 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.538 -9.419 0.323 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.290 -10.690 2.523 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.694 -9.964 2.833 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.120 -9.399 3.736 1.00 0.00 H new ATOM 249 N PHE A 19 -6.206 -6.010 2.562 1.00 0.00 N ATOM 250 CA PHE A 19 -7.083 -5.222 3.420 1.00 0.00 C ATOM 251 C PHE A 19 -8.549 -5.470 3.075 1.00 0.00 C ATOM 252 O PHE A 19 -8.862 -6.196 2.132 1.00 0.00 O ATOM 253 CB PHE A 19 -6.760 -3.732 3.285 1.00 0.00 C ATOM 254 CG PHE A 19 -5.317 -3.406 3.543 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.326 -3.863 2.689 1.00 0.00 C ATOM 256 CD2 PHE A 19 -4.951 -2.641 4.639 1.00 0.00 C ATOM 257 CE1 PHE A 19 -2.998 -3.564 2.924 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.624 -2.339 4.879 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.646 -2.801 4.020 1.00 0.00 C ATOM 0 H PHE A 19 -6.494 -6.045 1.584 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.914 -5.531 4.451 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.025 -3.400 2.281 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.382 -3.169 3.981 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.595 -4.460 1.830 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.712 -2.277 5.313 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.235 -3.927 2.251 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.352 -1.742 5.737 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.608 -2.566 4.205 1.00 0.00 H new ATOM 269 N LYS A 20 -9.443 -4.861 3.846 1.00 0.00 N ATOM 270 CA LYS A 20 -10.876 -5.013 3.624 1.00 0.00 C ATOM 271 C LYS A 20 -11.384 -3.981 2.622 1.00 0.00 C ATOM 272 O LYS A 20 -12.112 -4.315 1.687 1.00 0.00 O ATOM 273 CB LYS A 20 -11.635 -4.873 4.945 1.00 0.00 C ATOM 274 CG LYS A 20 -11.291 -5.948 5.962 1.00 0.00 C ATOM 275 CD LYS A 20 -12.199 -7.159 5.822 1.00 0.00 C ATOM 276 CE LYS A 20 -11.638 -8.165 4.829 1.00 0.00 C ATOM 277 NZ LYS A 20 -12.259 -9.509 4.990 1.00 0.00 N ATOM 0 H LYS A 20 -9.200 -4.257 4.631 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.051 -6.008 3.215 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.420 -3.895 5.376 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.706 -4.904 4.744 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.253 -6.254 5.833 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.380 -5.540 6.969 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.323 -7.636 6.794 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.188 -6.838 5.496 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.807 -7.806 3.814 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -10.559 -8.245 4.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.850 -10.166 4.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -12.076 -9.863 5.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.285 -9.438 4.837 1.00 0.00 H new ATOM 291 N PHE A 21 -10.994 -2.726 2.823 1.00 0.00 N ATOM 292 CA PHE A 21 -11.409 -1.646 1.936 1.00 0.00 C ATOM 293 C PHE A 21 -10.205 -1.024 1.235 1.00 0.00 C ATOM 294 O PHE A 21 -9.059 -1.268 1.611 1.00 0.00 O ATOM 295 CB PHE A 21 -12.166 -0.574 2.723 1.00 0.00 C ATOM 296 CG PHE A 21 -13.477 -1.051 3.279 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.520 -2.097 4.188 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.666 -0.455 2.892 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.725 -2.538 4.701 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.874 -0.893 3.402 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.904 -1.936 4.307 1.00 0.00 C ATOM 0 H PHE A 21 -10.392 -2.433 3.592 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.071 -2.066 1.178 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.538 -0.226 3.543 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.346 0.283 2.073 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.601 -2.572 4.499 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.649 0.361 2.184 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -14.745 -3.353 5.410 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.794 -0.420 3.093 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.847 -2.280 4.706 1.00 0.00 H new ATOM 311 N LYS A 22 -10.474 -0.218 0.214 1.00 0.00 N ATOM 312 CA LYS A 22 -9.415 0.441 -0.541 1.00 0.00 C ATOM 313 C LYS A 22 -8.641 1.414 0.344 1.00 0.00 C ATOM 314 O LYS A 22 -7.437 1.257 0.550 1.00 0.00 O ATOM 315 CB LYS A 22 -10.003 1.185 -1.742 1.00 0.00 C ATOM 316 CG LYS A 22 -8.988 2.035 -2.487 1.00 0.00 C ATOM 317 CD LYS A 22 -9.512 2.465 -3.847 1.00 0.00 C ATOM 318 CE LYS A 22 -10.532 3.587 -3.723 1.00 0.00 C ATOM 319 NZ LYS A 22 -11.907 3.064 -3.491 1.00 0.00 N ATOM 0 H LYS A 22 -11.417 -0.005 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.727 -0.325 -0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.434 0.460 -2.432 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.818 1.823 -1.400 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.745 2.917 -1.894 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.063 1.472 -2.614 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.681 2.795 -4.470 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.968 1.611 -4.349 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.250 4.245 -2.901 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.521 4.190 -4.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.587 3.614 -4.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.951 2.065 -3.775 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.145 3.148 -2.482 1.00 0.00 H new ATOM 333 N HIS A 23 -9.340 2.417 0.865 1.00 0.00 N ATOM 334 CA HIS A 23 -8.718 3.413 1.730 1.00 0.00 C ATOM 335 C HIS A 23 -7.759 2.754 2.716 1.00 0.00 C ATOM 336 O HIS A 23 -6.662 3.257 2.961 1.00 0.00 O ATOM 337 CB HIS A 23 -9.788 4.199 2.489 1.00 0.00 C ATOM 338 CG HIS A 23 -10.903 3.345 3.008 1.00 0.00 C ATOM 339 ND1 HIS A 23 -12.154 3.306 2.428 1.00 0.00 N ATOM 340 CD2 HIS A 23 -10.951 2.493 4.059 1.00 0.00 C ATOM 341 CE1 HIS A 23 -12.922 2.469 3.101 1.00 0.00 C ATOM 342 NE2 HIS A 23 -12.216 1.962 4.095 1.00 0.00 N ATOM 0 H HIS A 23 -10.337 2.562 0.704 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.150 4.099 1.102 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.320 4.719 3.325 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.202 4.962 1.830 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.144 2.272 4.742 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.953 2.238 2.877 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.556 1.285 4.779 1.00 0.00 H new ATOM 350 N SER A 24 -8.179 1.626 3.280 1.00 0.00 N ATOM 351 CA SER A 24 -7.359 0.901 4.243 1.00 0.00 C ATOM 352 C SER A 24 -5.948 0.687 3.703 1.00 0.00 C ATOM 353 O SER A 24 -4.961 0.947 4.393 1.00 0.00 O ATOM 354 CB SER A 24 -7.999 -0.448 4.576 1.00 0.00 C ATOM 355 OG SER A 24 -7.631 -0.881 5.874 1.00 0.00 O ATOM 0 H SER A 24 -9.083 1.194 3.086 1.00 0.00 H new ATOM 0 HA SER A 24 -7.295 1.500 5.152 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.084 -0.365 4.511 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.691 -1.191 3.841 1.00 0.00 H new ATOM 0 HG SER A 24 -8.054 -1.744 6.063 1.00 0.00 H new ATOM 361 N LEU A 25 -5.861 0.212 2.466 1.00 0.00 N ATOM 362 CA LEU A 25 -4.571 -0.037 1.831 1.00 0.00 C ATOM 363 C LEU A 25 -3.863 1.273 1.504 1.00 0.00 C ATOM 364 O LEU A 25 -2.752 1.522 1.971 1.00 0.00 O ATOM 365 CB LEU A 25 -4.758 -0.861 0.556 1.00 0.00 C ATOM 366 CG LEU A 25 -3.558 -0.916 -0.390 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.390 -1.631 0.271 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.938 -1.603 -1.693 1.00 0.00 C ATOM 0 H LEU A 25 -6.668 -0.009 1.882 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.952 -0.598 2.531 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.017 -1.881 0.841 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.609 -0.457 0.008 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.251 0.105 -0.617 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.545 -1.661 -0.417 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.102 -1.097 1.177 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.685 -2.649 0.528 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.072 -1.633 -2.354 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.271 -2.620 -1.485 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.743 -1.049 -2.175 1.00 0.00 H new ATOM 380 N GLN A 26 -4.514 2.108 0.701 1.00 0.00 N ATOM 381 CA GLN A 26 -3.947 3.394 0.313 1.00 0.00 C ATOM 382 C GLN A 26 -3.317 4.094 1.511 1.00 0.00 C ATOM 383 O GLN A 26 -2.220 4.645 1.415 1.00 0.00 O ATOM 384 CB GLN A 26 -5.025 4.285 -0.305 1.00 0.00 C ATOM 385 CG GLN A 26 -5.636 3.711 -1.574 1.00 0.00 C ATOM 386 CD GLN A 26 -4.603 3.454 -2.654 1.00 0.00 C ATOM 387 OE1 GLN A 26 -4.292 4.336 -3.454 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.066 2.240 -2.681 1.00 0.00 N ATOM 0 H GLN A 26 -5.435 1.917 0.306 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.169 3.211 -0.428 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.815 4.446 0.428 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.594 5.261 -0.529 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.148 2.778 -1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.390 4.401 -1.954 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -4.354 1.540 -1.998 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.365 2.008 -3.385 1.00 0.00 H new ATOM 397 N ALA A 27 -4.017 4.070 2.641 1.00 0.00 N ATOM 398 CA ALA A 27 -3.525 4.701 3.859 1.00 0.00 C ATOM 399 C ALA A 27 -2.286 3.986 4.386 1.00 0.00 C ATOM 400 O ALA A 27 -1.373 4.616 4.921 1.00 0.00 O ATOM 401 CB ALA A 27 -4.616 4.724 4.919 1.00 0.00 C ATOM 0 H ALA A 27 -4.927 3.620 2.738 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.245 5.727 3.620 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.235 5.198 5.823 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.472 5.287 4.548 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.924 3.703 5.147 1.00 0.00 H new ATOM 407 N HIS A 28 -2.261 2.665 4.234 1.00 0.00 N ATOM 408 CA HIS A 28 -1.133 1.864 4.695 1.00 0.00 C ATOM 409 C HIS A 28 0.144 2.245 3.954 1.00 0.00 C ATOM 410 O HIS A 28 1.187 2.472 4.568 1.00 0.00 O ATOM 411 CB HIS A 28 -1.425 0.375 4.501 1.00 0.00 C ATOM 412 CG HIS A 28 -0.191 -0.467 4.390 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.509 -0.923 5.486 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.465 -0.937 3.303 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.544 -1.636 5.079 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.540 -1.660 3.758 1.00 0.00 N ATOM 0 H HIS A 28 -3.009 2.128 3.795 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.988 2.063 5.757 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.024 0.018 5.339 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.026 0.245 3.601 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.266 -0.739 6.459 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.193 -0.774 2.271 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.270 -2.117 5.717 1.00 0.00 H new ATOM 424 N LEU A 29 0.056 2.314 2.630 1.00 0.00 N ATOM 425 CA LEU A 29 1.205 2.667 1.804 1.00 0.00 C ATOM 426 C LEU A 29 2.000 3.806 2.435 1.00 0.00 C ATOM 427 O LEU A 29 3.196 3.956 2.183 1.00 0.00 O ATOM 428 CB LEU A 29 0.746 3.068 0.401 1.00 0.00 C ATOM 429 CG LEU A 29 -0.299 2.159 -0.248 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.637 2.649 -1.648 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.196 0.721 -0.289 1.00 0.00 C ATOM 0 H LEU A 29 -0.799 2.130 2.106 1.00 0.00 H new ATOM 0 HA LEU A 29 1.852 1.792 1.732 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.341 4.079 0.448 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.620 3.105 -0.249 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.206 2.192 0.355 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.382 1.990 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.035 3.662 -1.593 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.264 2.646 -2.262 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.561 0.089 -0.754 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.118 0.670 -0.869 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.386 0.373 0.726 1.00 0.00 H new ATOM 443 N ARG A 30 1.328 4.604 3.258 1.00 0.00 N ATOM 444 CA ARG A 30 1.972 5.728 3.927 1.00 0.00 C ATOM 445 C ARG A 30 3.258 5.285 4.619 1.00 0.00 C ATOM 446 O ARG A 30 4.286 5.957 4.529 1.00 0.00 O ATOM 447 CB ARG A 30 1.021 6.356 4.947 1.00 0.00 C ATOM 448 CG ARG A 30 -0.073 7.204 4.319 1.00 0.00 C ATOM 449 CD ARG A 30 -0.611 8.235 5.299 1.00 0.00 C ATOM 450 NE ARG A 30 0.207 9.445 5.324 1.00 0.00 N ATOM 451 CZ ARG A 30 -0.247 10.630 5.718 1.00 0.00 C ATOM 452 NH1 ARG A 30 -1.504 10.763 6.117 1.00 0.00 N ATOM 453 NH2 ARG A 30 0.558 11.685 5.713 1.00 0.00 N ATOM 0 H ARG A 30 0.338 4.493 3.478 1.00 0.00 H new ATOM 0 HA ARG A 30 2.224 6.472 3.171 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.561 5.564 5.538 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.597 6.974 5.636 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.319 7.709 3.436 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.886 6.560 3.983 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.634 8.495 5.027 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.647 7.801 6.298 1.00 0.00 H new ATOM 0 HE ARG A 30 1.179 9.377 5.023 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.126 9.954 6.122 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.850 11.674 6.419 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.526 11.587 5.407 1.00 0.00 H new ATOM 0 HH22 ARG A 30 0.209 12.594 6.016 1.00 0.00 H new ATOM 467 N ILE A 31 3.191 4.153 5.310 1.00 0.00 N ATOM 468 CA ILE A 31 4.349 3.620 6.017 1.00 0.00 C ATOM 469 C ILE A 31 5.404 3.112 5.040 1.00 0.00 C ATOM 470 O ILE A 31 6.586 3.026 5.375 1.00 0.00 O ATOM 471 CB ILE A 31 3.951 2.475 6.967 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.476 1.261 6.167 1.00 0.00 C ATOM 473 CG2 ILE A 31 2.869 2.938 7.931 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.743 -0.059 6.855 1.00 0.00 C ATOM 0 H ILE A 31 2.347 3.587 5.396 1.00 0.00 H new ATOM 0 HA ILE A 31 4.765 4.439 6.603 1.00 0.00 H new ATOM 0 HB ILE A 31 4.826 2.184 7.547 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.406 1.355 5.981 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.969 1.261 5.195 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.599 2.118 8.596 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.241 3.775 8.521 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.991 3.253 7.368 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.380 -0.875 6.230 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.815 -0.175 7.017 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.227 -0.080 7.815 1.00 0.00 H new ATOM 486 N HIS A 32 4.969 2.778 3.829 1.00 0.00 N ATOM 487 CA HIS A 32 5.877 2.281 2.802 1.00 0.00 C ATOM 488 C HIS A 32 6.704 3.418 2.210 1.00 0.00 C ATOM 489 O HIS A 32 7.918 3.296 2.043 1.00 0.00 O ATOM 490 CB HIS A 32 5.091 1.577 1.695 1.00 0.00 C ATOM 491 CG HIS A 32 4.895 0.112 1.937 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.939 -0.757 2.176 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.768 -0.635 1.979 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.461 -1.976 2.352 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.146 -1.930 2.238 1.00 0.00 N ATOM 0 H HIS A 32 3.994 2.843 3.535 1.00 0.00 H new ATOM 0 HA HIS A 32 6.556 1.566 3.267 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.116 2.054 1.594 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.612 1.714 0.748 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.758 -0.279 1.836 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.047 -2.861 2.555 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.514 -2.726 2.328 1.00 0.00 H new