USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 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 23 HIS : no HD1:sc= -2.06 K(o=-2.1,f=-3.7!) USER MOD Set 1.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 12 CYS SG : rot -5:sc= -0.862 USER MOD Set 2.2: A 15 CYS SG : rot -119:sc= -1.23 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -2.43 K(o=-9.1,f=-14!) USER MOD Set 2.4: A 32 HIS : no HE2:sc= -4.57! C(o=-9.1!,f=-12!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.822 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= -0.0989 F(o=-1.9,f=-0.099) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= -0.0184 K(o=-0.018,f=-1.4) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.014 -5.659 -1.444 1.00 0.00 N ATOM 108 CA PHE A 10 -6.868 -4.878 -1.894 1.00 0.00 C ATOM 109 C PHE A 10 -5.572 -5.420 -1.298 1.00 0.00 C ATOM 110 O PHE A 10 -5.329 -5.301 -0.096 1.00 0.00 O ATOM 111 CB PHE A 10 -7.044 -3.408 -1.508 1.00 0.00 C ATOM 112 CG PHE A 10 -7.898 -2.633 -2.471 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.280 -2.673 -2.378 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.319 -1.865 -3.468 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.068 -1.963 -3.264 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.102 -1.152 -4.356 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.478 -1.200 -4.253 1.00 0.00 C ATOM 0 HA PHE A 10 -6.809 -4.958 -2.979 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.489 -3.352 -0.514 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.063 -2.937 -1.445 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.746 -3.265 -1.605 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.243 -1.823 -3.552 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.144 -2.005 -3.183 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.638 -0.558 -5.130 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.092 -0.642 -4.944 1.00 0.00 H new ATOM 127 N THR A 11 -4.742 -6.017 -2.147 1.00 0.00 N ATOM 128 CA THR A 11 -3.472 -6.580 -1.706 1.00 0.00 C ATOM 129 C THR A 11 -2.333 -5.585 -1.901 1.00 0.00 C ATOM 130 O THR A 11 -2.338 -4.798 -2.847 1.00 0.00 O ATOM 131 CB THR A 11 -3.139 -7.879 -2.465 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.304 -8.707 -2.552 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.020 -8.639 -1.770 1.00 0.00 C ATOM 0 H THR A 11 -4.927 -6.123 -3.145 1.00 0.00 H new ATOM 0 HA THR A 11 -3.577 -6.805 -0.645 1.00 0.00 H new ATOM 0 HB THR A 11 -2.807 -7.614 -3.469 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.085 -9.530 -3.037 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.802 -9.552 -2.324 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.126 -8.016 -1.731 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.328 -8.894 -0.756 1.00 0.00 H new ATOM 141 N CYS A 12 -1.357 -5.627 -0.999 1.00 0.00 N ATOM 142 CA CYS A 12 -0.210 -4.729 -1.071 1.00 0.00 C ATOM 143 C CYS A 12 0.986 -5.426 -1.712 1.00 0.00 C ATOM 144 O CYS A 12 1.439 -6.467 -1.236 1.00 0.00 O ATOM 145 CB CYS A 12 0.163 -4.232 0.326 1.00 0.00 C ATOM 146 SG CYS A 12 1.345 -2.847 0.331 1.00 0.00 S ATOM 0 H CYS A 12 -1.338 -6.273 -0.210 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.486 -3.876 -1.691 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.745 -3.923 0.844 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.588 -5.060 0.893 1.00 0.00 H new ATOM 0 HG CYS A 12 1.738 -2.607 -0.885 1.00 0.00 H new ATOM 151 N GLU A 13 1.493 -4.844 -2.795 1.00 0.00 N ATOM 152 CA GLU A 13 2.637 -5.410 -3.500 1.00 0.00 C ATOM 153 C GLU A 13 3.944 -5.033 -2.809 1.00 0.00 C ATOM 154 O GLU A 13 5.025 -5.171 -3.383 1.00 0.00 O ATOM 155 CB GLU A 13 2.658 -4.928 -4.952 1.00 0.00 C ATOM 156 CG GLU A 13 2.742 -3.417 -5.091 1.00 0.00 C ATOM 157 CD GLU A 13 2.545 -2.951 -6.521 1.00 0.00 C ATOM 158 OE1 GLU A 13 3.257 -3.458 -7.413 1.00 0.00 O ATOM 159 OE2 GLU A 13 1.681 -2.079 -6.747 1.00 0.00 O ATOM 0 H GLU A 13 1.130 -3.982 -3.202 1.00 0.00 H new ATOM 0 HA GLU A 13 2.539 -6.495 -3.486 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.508 -5.379 -5.463 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.759 -5.281 -5.456 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.987 -2.955 -4.455 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.713 -3.076 -4.732 1.00 0.00 H new ATOM 166 N TYR A 14 3.837 -4.555 -1.574 1.00 0.00 N ATOM 167 CA TYR A 14 5.009 -4.154 -0.805 1.00 0.00 C ATOM 168 C TYR A 14 5.246 -5.107 0.363 1.00 0.00 C ATOM 169 O TYR A 14 6.377 -5.518 0.625 1.00 0.00 O ATOM 170 CB TYR A 14 4.840 -2.725 -0.286 1.00 0.00 C ATOM 171 CG TYR A 14 4.404 -1.743 -1.349 1.00 0.00 C ATOM 172 CD1 TYR A 14 4.904 -1.822 -2.643 1.00 0.00 C ATOM 173 CD2 TYR A 14 3.494 -0.734 -1.059 1.00 0.00 C ATOM 174 CE1 TYR A 14 4.509 -0.926 -3.618 1.00 0.00 C ATOM 175 CE2 TYR A 14 3.092 0.166 -2.028 1.00 0.00 C ATOM 176 CZ TYR A 14 3.602 0.066 -3.305 1.00 0.00 C ATOM 177 OH TYR A 14 3.206 0.961 -4.272 1.00 0.00 O ATOM 0 H TYR A 14 2.950 -4.436 -1.084 1.00 0.00 H new ATOM 0 HA TYR A 14 5.876 -4.194 -1.464 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.106 -2.725 0.520 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.784 -2.389 0.142 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.614 -2.597 -2.891 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.094 -0.651 -0.059 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.908 -1.002 -4.619 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.382 0.943 -1.786 1.00 0.00 H new ATOM 0 HH TYR A 14 2.564 1.594 -3.888 1.00 0.00 H new ATOM 187 N CYS A 15 4.170 -5.455 1.061 1.00 0.00 N ATOM 188 CA CYS A 15 4.258 -6.360 2.201 1.00 0.00 C ATOM 189 C CYS A 15 3.303 -7.538 2.036 1.00 0.00 C ATOM 190 O CYS A 15 3.073 -8.300 2.973 1.00 0.00 O ATOM 191 CB CYS A 15 3.942 -5.611 3.498 1.00 0.00 C ATOM 192 SG CYS A 15 2.260 -4.917 3.565 1.00 0.00 S ATOM 0 H CYS A 15 3.227 -5.124 0.857 1.00 0.00 H new ATOM 0 HA CYS A 15 5.276 -6.745 2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.077 -6.291 4.339 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.662 -4.802 3.623 1.00 0.00 H new ATOM 0 HG CYS A 15 2.328 -3.624 3.683 1.00 0.00 H new ATOM 197 N ASN A 16 2.749 -7.680 0.836 1.00 0.00 N ATOM 198 CA ASN A 16 1.818 -8.765 0.547 1.00 0.00 C ATOM 199 C ASN A 16 0.704 -8.817 1.587 1.00 0.00 C ATOM 200 O ASN A 16 0.324 -9.892 2.053 1.00 0.00 O ATOM 201 CB ASN A 16 2.559 -10.103 0.508 1.00 0.00 C ATOM 202 CG ASN A 16 3.829 -10.037 -0.317 1.00 0.00 C ATOM 203 OD1 ASN A 16 4.877 -9.457 0.256 1.00 0.00 O flip ATOM 204 ND2 ASN A 16 3.868 -10.503 -1.456 1.00 0.00 N flip ATOM 0 H ASN A 16 2.929 -7.057 0.048 1.00 0.00 H new ATOM 0 HA ASN A 16 1.370 -8.577 -0.429 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.805 -10.409 1.525 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.901 -10.868 0.096 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.038 -10.940 -1.857 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.730 -10.452 -1.999 1.00 0.00 H new ATOM 211 N LYS A 17 0.183 -7.649 1.948 1.00 0.00 N ATOM 212 CA LYS A 17 -0.889 -7.560 2.932 1.00 0.00 C ATOM 213 C LYS A 17 -2.210 -7.188 2.265 1.00 0.00 C ATOM 214 O LYS A 17 -2.273 -6.249 1.472 1.00 0.00 O ATOM 215 CB LYS A 17 -0.539 -6.527 4.006 1.00 0.00 C ATOM 216 CG LYS A 17 -1.432 -6.598 5.232 1.00 0.00 C ATOM 217 CD LYS A 17 -1.114 -5.487 6.219 1.00 0.00 C ATOM 218 CE LYS A 17 -2.232 -5.308 7.235 1.00 0.00 C ATOM 219 NZ LYS A 17 -2.244 -6.402 8.244 1.00 0.00 N ATOM 0 H LYS A 17 0.486 -6.750 1.573 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.001 -8.538 3.400 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.497 -6.671 4.313 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.608 -5.529 3.574 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.476 -6.527 4.927 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.307 -7.565 5.719 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.183 -5.715 6.737 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.958 -4.553 5.679 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.114 -4.349 7.740 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.191 -5.280 6.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.020 -6.244 8.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -2.382 -7.315 7.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -1.338 -6.413 8.755 1.00 0.00 H new ATOM 233 N VAL A 18 -3.263 -7.930 2.594 1.00 0.00 N ATOM 234 CA VAL A 18 -4.583 -7.676 2.029 1.00 0.00 C ATOM 235 C VAL A 18 -5.436 -6.843 2.979 1.00 0.00 C ATOM 236 O VAL A 18 -5.174 -6.790 4.181 1.00 0.00 O ATOM 237 CB VAL A 18 -5.320 -8.991 1.713 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.823 -9.580 0.401 1.00 0.00 C ATOM 239 CG2 VAL A 18 -5.149 -9.984 2.852 1.00 0.00 C ATOM 0 H VAL A 18 -3.227 -8.711 3.249 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.430 -7.122 1.103 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.383 -8.775 1.607 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.355 -10.509 0.194 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -5.003 -8.871 -0.407 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.755 -9.783 0.475 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.676 -10.907 2.612 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.089 -10.197 2.993 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.559 -9.560 3.769 1.00 0.00 H new ATOM 249 N PHE A 19 -6.459 -6.195 2.432 1.00 0.00 N ATOM 250 CA PHE A 19 -7.352 -5.363 3.231 1.00 0.00 C ATOM 251 C PHE A 19 -8.798 -5.518 2.768 1.00 0.00 C ATOM 252 O PHE A 19 -9.074 -6.173 1.762 1.00 0.00 O ATOM 253 CB PHE A 19 -6.931 -3.895 3.143 1.00 0.00 C ATOM 254 CG PHE A 19 -5.519 -3.648 3.591 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.451 -4.178 2.884 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.259 -2.887 4.719 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.151 -3.953 3.295 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.961 -2.658 5.135 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.905 -3.192 4.421 1.00 0.00 C ATOM 0 H PHE A 19 -6.690 -6.230 1.439 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.283 -5.691 4.268 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.042 -3.555 2.113 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.607 -3.294 3.752 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.637 -4.773 2.002 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.081 -2.467 5.280 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.328 -4.372 2.736 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.772 -2.063 6.016 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.889 -3.015 4.743 1.00 0.00 H new ATOM 269 N LYS A 20 -9.718 -4.911 3.509 1.00 0.00 N ATOM 270 CA LYS A 20 -11.136 -4.979 3.177 1.00 0.00 C ATOM 271 C LYS A 20 -11.543 -3.809 2.287 1.00 0.00 C ATOM 272 O LYS A 20 -12.267 -3.984 1.307 1.00 0.00 O ATOM 273 CB LYS A 20 -11.981 -4.981 4.453 1.00 0.00 C ATOM 274 CG LYS A 20 -11.655 -6.127 5.396 1.00 0.00 C ATOM 275 CD LYS A 20 -12.411 -7.390 5.020 1.00 0.00 C ATOM 276 CE LYS A 20 -12.691 -8.256 6.238 1.00 0.00 C ATOM 277 NZ LYS A 20 -13.991 -7.912 6.877 1.00 0.00 N ATOM 0 H LYS A 20 -9.507 -4.366 4.345 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.311 -5.906 2.631 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.834 -4.037 4.978 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -13.035 -5.034 4.181 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.583 -6.323 5.375 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.906 -5.842 6.418 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -13.352 -7.122 4.539 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.832 -7.959 4.293 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.698 -9.305 5.943 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.886 -8.134 6.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.145 -8.525 7.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.976 -6.918 7.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -14.762 -8.053 6.193 1.00 0.00 H new ATOM 291 N PHE A 21 -11.073 -2.616 2.635 1.00 0.00 N ATOM 292 CA PHE A 21 -11.388 -1.416 1.867 1.00 0.00 C ATOM 293 C PHE A 21 -10.127 -0.822 1.246 1.00 0.00 C ATOM 294 O PHE A 21 -9.031 -0.955 1.790 1.00 0.00 O ATOM 295 CB PHE A 21 -12.069 -0.377 2.761 1.00 0.00 C ATOM 296 CG PHE A 21 -13.260 -0.913 3.501 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.097 -1.783 4.567 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.544 -0.546 3.132 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.191 -2.278 5.251 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.643 -1.037 3.813 1.00 0.00 C ATOM 301 CZ PHE A 21 -15.466 -1.905 4.873 1.00 0.00 C ATOM 0 H PHE A 21 -10.473 -2.454 3.444 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.070 -1.696 1.064 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.344 0.002 3.481 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.382 0.469 2.149 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.102 -2.078 4.867 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.688 0.131 2.303 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -14.049 -2.956 6.080 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.639 -0.742 3.516 1.00 0.00 H new ATOM 0 HZ PHE A 21 -16.323 -2.291 5.405 1.00 0.00 H new ATOM 311 N LYS A 22 -10.291 -0.165 0.103 1.00 0.00 N ATOM 312 CA LYS A 22 -9.169 0.452 -0.594 1.00 0.00 C ATOM 313 C LYS A 22 -8.474 1.478 0.294 1.00 0.00 C ATOM 314 O LYS A 22 -7.260 1.422 0.493 1.00 0.00 O ATOM 315 CB LYS A 22 -9.648 1.120 -1.885 1.00 0.00 C ATOM 316 CG LYS A 22 -8.574 1.937 -2.582 1.00 0.00 C ATOM 317 CD LYS A 22 -9.179 2.983 -3.503 1.00 0.00 C ATOM 318 CE LYS A 22 -9.478 4.275 -2.758 1.00 0.00 C ATOM 319 NZ LYS A 22 -10.322 5.198 -3.566 1.00 0.00 N ATOM 0 H LYS A 22 -11.192 -0.046 -0.361 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.453 -0.332 -0.842 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.010 0.352 -2.569 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.494 1.768 -1.657 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.947 2.426 -1.837 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.928 1.274 -3.157 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.493 3.186 -4.325 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.097 2.594 -3.943 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.986 4.045 -1.821 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.542 4.771 -2.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.504 6.067 -3.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.827 5.438 -4.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.226 4.735 -3.791 1.00 0.00 H new ATOM 333 N HIS A 23 -9.252 2.415 0.829 1.00 0.00 N ATOM 334 CA HIS A 23 -8.711 3.453 1.699 1.00 0.00 C ATOM 335 C HIS A 23 -7.807 2.848 2.769 1.00 0.00 C ATOM 336 O HIS A 23 -6.731 3.372 3.055 1.00 0.00 O ATOM 337 CB HIS A 23 -9.846 4.239 2.357 1.00 0.00 C ATOM 338 CG HIS A 23 -10.357 3.610 3.616 1.00 0.00 C ATOM 339 ND1 HIS A 23 -9.670 3.652 4.811 1.00 0.00 N ATOM 340 CD2 HIS A 23 -11.498 2.924 3.863 1.00 0.00 C ATOM 341 CE1 HIS A 23 -10.365 3.016 5.738 1.00 0.00 C ATOM 342 NE2 HIS A 23 -11.478 2.566 5.189 1.00 0.00 N ATOM 0 H HIS A 23 -10.258 2.476 0.675 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.116 4.132 1.088 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.497 5.247 2.580 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.669 4.335 1.649 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.278 2.700 3.150 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -10.072 2.886 6.769 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.205 2.038 5.671 1.00 0.00 H new ATOM 350 N SER A 24 -8.254 1.744 3.358 1.00 0.00 N ATOM 351 CA SER A 24 -7.488 1.070 4.401 1.00 0.00 C ATOM 352 C SER A 24 -6.060 0.799 3.936 1.00 0.00 C ATOM 353 O SER A 24 -5.097 1.104 4.641 1.00 0.00 O ATOM 354 CB SER A 24 -8.166 -0.243 4.794 1.00 0.00 C ATOM 355 OG SER A 24 -9.090 -0.044 5.850 1.00 0.00 O ATOM 0 H SER A 24 -9.142 1.297 3.131 1.00 0.00 H new ATOM 0 HA SER A 24 -7.451 1.725 5.271 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.681 -0.663 3.930 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.412 -0.968 5.099 1.00 0.00 H new ATOM 0 HG SER A 24 -9.511 -0.898 6.081 1.00 0.00 H new ATOM 361 N LEU A 25 -5.931 0.225 2.746 1.00 0.00 N ATOM 362 CA LEU A 25 -4.621 -0.088 2.185 1.00 0.00 C ATOM 363 C LEU A 25 -3.891 1.183 1.764 1.00 0.00 C ATOM 364 O LEU A 25 -2.729 1.387 2.114 1.00 0.00 O ATOM 365 CB LEU A 25 -4.769 -1.026 0.985 1.00 0.00 C ATOM 366 CG LEU A 25 -3.545 -1.152 0.077 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.402 -1.834 0.814 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.898 -1.918 -1.189 1.00 0.00 C ATOM 0 H LEU A 25 -6.717 -0.034 2.150 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.032 -0.585 2.956 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.026 -2.019 1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.610 -0.683 0.382 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.221 -0.151 -0.206 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.540 -1.915 0.152 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.132 -1.246 1.691 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.714 -2.830 1.127 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.015 -1.998 -1.824 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.247 -2.916 -0.925 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.685 -1.389 -1.727 1.00 0.00 H new ATOM 380 N GLN A 26 -4.582 2.035 1.013 1.00 0.00 N ATOM 381 CA GLN A 26 -3.999 3.287 0.546 1.00 0.00 C ATOM 382 C GLN A 26 -3.301 4.021 1.686 1.00 0.00 C ATOM 383 O GLN A 26 -2.155 4.449 1.552 1.00 0.00 O ATOM 384 CB GLN A 26 -5.080 4.181 -0.066 1.00 0.00 C ATOM 385 CG GLN A 26 -5.740 3.581 -1.297 1.00 0.00 C ATOM 386 CD GLN A 26 -4.871 3.686 -2.534 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.820 4.329 -2.517 1.00 0.00 O ATOM 388 NE2 GLN A 26 -5.305 3.054 -3.619 1.00 0.00 N ATOM 0 H GLN A 26 -5.545 1.881 0.715 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.258 3.051 -0.217 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.844 4.379 0.686 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.638 5.141 -0.332 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.970 2.533 -1.107 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.688 4.087 -1.479 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.181 2.533 -3.589 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -4.762 3.090 -4.482 1.00 0.00 H new ATOM 397 N ALA A 27 -4.000 4.164 2.807 1.00 0.00 N ATOM 398 CA ALA A 27 -3.447 4.845 3.971 1.00 0.00 C ATOM 399 C ALA A 27 -2.210 4.122 4.494 1.00 0.00 C ATOM 400 O ALA A 27 -1.264 4.752 4.967 1.00 0.00 O ATOM 401 CB ALA A 27 -4.497 4.957 5.066 1.00 0.00 C ATOM 0 H ALA A 27 -4.951 3.817 2.934 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.148 5.848 3.666 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.070 5.468 5.929 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.351 5.524 4.695 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.824 3.960 5.360 1.00 0.00 H new ATOM 407 N HIS A 28 -2.224 2.796 4.405 1.00 0.00 N ATOM 408 CA HIS A 28 -1.102 1.987 4.869 1.00 0.00 C ATOM 409 C HIS A 28 0.153 2.278 4.052 1.00 0.00 C ATOM 410 O HIS A 28 1.238 2.461 4.605 1.00 0.00 O ATOM 411 CB HIS A 28 -1.448 0.500 4.782 1.00 0.00 C ATOM 412 CG HIS A 28 -0.253 -0.383 4.595 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.568 -0.769 5.633 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.257 -0.957 3.480 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.532 -1.541 5.165 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.366 -1.671 3.861 1.00 0.00 N ATOM 0 H HIS A 28 -2.999 2.259 4.016 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.905 2.247 5.909 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.970 0.203 5.692 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.138 0.344 3.953 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.449 -0.500 6.610 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.135 -0.870 2.478 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.322 -1.990 5.749 1.00 0.00 H new ATOM 424 N LEU A 29 -0.002 2.319 2.733 1.00 0.00 N ATOM 425 CA LEU A 29 1.118 2.587 1.839 1.00 0.00 C ATOM 426 C LEU A 29 1.938 3.774 2.334 1.00 0.00 C ATOM 427 O LEU A 29 3.108 3.924 1.981 1.00 0.00 O ATOM 428 CB LEU A 29 0.612 2.858 0.421 1.00 0.00 C ATOM 429 CG LEU A 29 -0.474 1.914 -0.095 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.848 2.263 -1.528 1.00 0.00 C ATOM 431 CD2 LEU A 29 -0.013 0.467 0.000 1.00 0.00 C ATOM 0 H LEU A 29 -0.893 2.170 2.259 1.00 0.00 H new ATOM 0 HA LEU A 29 1.759 1.706 1.827 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.228 3.877 0.382 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.461 2.811 -0.261 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.359 2.034 0.530 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.622 1.581 -1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.221 3.286 -1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.031 2.172 -2.166 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.799 -0.190 -0.372 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.887 0.332 -0.600 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.204 0.222 1.040 1.00 0.00 H new ATOM 443 N ARG A 30 1.317 4.614 3.155 1.00 0.00 N ATOM 444 CA ARG A 30 1.989 5.788 3.700 1.00 0.00 C ATOM 445 C ARG A 30 3.308 5.401 4.361 1.00 0.00 C ATOM 446 O ARG A 30 4.334 6.050 4.150 1.00 0.00 O ATOM 447 CB ARG A 30 1.086 6.495 4.713 1.00 0.00 C ATOM 448 CG ARG A 30 -0.097 7.209 4.081 1.00 0.00 C ATOM 449 CD ARG A 30 -0.833 8.072 5.094 1.00 0.00 C ATOM 450 NE ARG A 30 -2.008 8.716 4.514 1.00 0.00 N ATOM 451 CZ ARG A 30 -1.952 9.815 3.771 1.00 0.00 C ATOM 452 NH1 ARG A 30 -0.784 10.390 3.519 1.00 0.00 N ATOM 453 NH2 ARG A 30 -3.065 10.342 3.277 1.00 0.00 N ATOM 0 H ARG A 30 0.349 4.504 3.458 1.00 0.00 H new ATOM 0 HA ARG A 30 2.202 6.469 2.876 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.716 5.762 5.430 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.679 7.218 5.273 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.250 7.831 3.256 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.784 6.475 3.660 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.138 7.457 5.941 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.156 8.834 5.481 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.922 8.299 4.689 1.00 0.00 H new ATOM 0 HH11 ARG A 30 0.074 9.988 3.896 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.744 11.234 2.948 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.966 9.903 3.468 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.020 11.186 2.706 1.00 0.00 H new ATOM 467 N ILE A 31 3.275 4.341 5.161 1.00 0.00 N ATOM 468 CA ILE A 31 4.468 3.867 5.852 1.00 0.00 C ATOM 469 C ILE A 31 5.462 3.253 4.873 1.00 0.00 C ATOM 470 O ILE A 31 6.656 3.160 5.161 1.00 0.00 O ATOM 471 CB ILE A 31 4.117 2.826 6.932 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.594 1.543 6.283 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.090 3.393 7.900 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.899 0.295 7.082 1.00 0.00 C ATOM 0 H ILE A 31 2.435 3.794 5.347 1.00 0.00 H new ATOM 0 HA ILE A 31 4.922 4.735 6.330 1.00 0.00 H new ATOM 0 HB ILE A 31 5.021 2.586 7.492 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.515 1.626 6.151 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.030 1.444 5.289 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.852 2.646 8.657 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.497 4.282 8.382 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.184 3.658 7.355 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.499 -0.576 6.563 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.978 0.188 7.192 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.440 0.373 8.067 1.00 0.00 H new ATOM 486 N HIS A 32 4.963 2.836 3.714 1.00 0.00 N ATOM 487 CA HIS A 32 5.808 2.232 2.690 1.00 0.00 C ATOM 488 C HIS A 32 6.582 3.301 1.924 1.00 0.00 C ATOM 489 O HIS A 32 7.787 3.175 1.706 1.00 0.00 O ATOM 490 CB HIS A 32 4.962 1.406 1.722 1.00 0.00 C ATOM 491 CG HIS A 32 4.803 -0.025 2.135 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.870 -0.844 2.435 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.692 -0.781 2.299 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.423 -2.043 2.764 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.105 -2.031 2.690 1.00 0.00 N ATOM 0 H HIS A 32 3.977 2.905 3.460 1.00 0.00 H new ATOM 0 HA HIS A 32 6.523 1.576 3.185 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.976 1.862 1.635 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.418 1.441 0.733 1.00 0.00 H new ATOM 0 HD1 HIS A 32 6.851 -0.568 2.407 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.671 -0.461 2.150 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.032 -2.889 3.046 1.00 0.00 H new