USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 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 31:sc= -1.61 USER MOD Set 1.2: A 15 CYS SG : rot -43:sc= -1.07 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -5.12! C(o=-14!,f=-19!) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -6.49! C(o=-14!,f=-19!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.215 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= -0.133 F(o=-1.5!,f=-0.13) USER MOD Single : A 17 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00493) 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 23 HIS :FLIP no HD1:sc= -0.236 F(o=-2.4,f=-0.24) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -0.406 K(o=-0.41,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.148 -5.809 -1.426 1.00 0.00 N ATOM 108 CA PHE A 10 -7.052 -4.956 -1.872 1.00 0.00 C ATOM 109 C PHE A 10 -5.717 -5.455 -1.326 1.00 0.00 C ATOM 110 O PHE A 10 -5.436 -5.336 -0.133 1.00 0.00 O ATOM 111 CB PHE A 10 -7.289 -3.511 -1.426 1.00 0.00 C ATOM 112 CG PHE A 10 -8.236 -2.758 -2.316 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.606 -2.875 -2.149 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.755 -1.931 -3.319 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.479 -2.183 -2.968 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.623 -1.236 -4.140 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.987 -1.362 -3.963 1.00 0.00 C ATOM 0 HA PHE A 10 -7.016 -4.993 -2.961 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.682 -3.513 -0.409 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.334 -2.986 -1.398 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.997 -3.514 -1.371 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.689 -1.828 -3.461 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.545 -2.285 -2.829 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.235 -0.596 -4.918 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.668 -0.819 -4.602 1.00 0.00 H new ATOM 127 N THR A 11 -4.897 -6.017 -2.209 1.00 0.00 N ATOM 128 CA THR A 11 -3.593 -6.536 -1.818 1.00 0.00 C ATOM 129 C THR A 11 -2.517 -5.462 -1.928 1.00 0.00 C ATOM 130 O THR A 11 -2.583 -4.590 -2.795 1.00 0.00 O ATOM 131 CB THR A 11 -3.186 -7.744 -2.683 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.302 -8.626 -2.848 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.027 -8.498 -2.050 1.00 0.00 C ATOM 0 H THR A 11 -5.114 -6.124 -3.200 1.00 0.00 H new ATOM 0 HA THR A 11 -3.679 -6.855 -0.779 1.00 0.00 H new ATOM 0 HB THR A 11 -2.868 -7.374 -3.658 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.036 -9.391 -3.400 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.758 -9.346 -2.679 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.170 -7.832 -1.953 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.322 -8.857 -1.064 1.00 0.00 H new ATOM 141 N CYS A 12 -1.526 -5.530 -1.045 1.00 0.00 N ATOM 142 CA CYS A 12 -0.435 -4.563 -1.043 1.00 0.00 C ATOM 143 C CYS A 12 0.789 -5.123 -1.762 1.00 0.00 C ATOM 144 O CYS A 12 1.314 -6.171 -1.389 1.00 0.00 O ATOM 145 CB CYS A 12 -0.067 -4.181 0.392 1.00 0.00 C ATOM 146 SG CYS A 12 1.134 -2.817 0.514 1.00 0.00 S ATOM 0 H CYS A 12 -1.456 -6.245 -0.321 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.771 -3.672 -1.574 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.975 -3.900 0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.342 -5.057 0.896 1.00 0.00 H new ATOM 0 HG CYS A 12 0.980 -2.012 -0.495 1.00 0.00 H new ATOM 151 N GLU A 13 1.236 -4.415 -2.795 1.00 0.00 N ATOM 152 CA GLU A 13 2.398 -4.842 -3.566 1.00 0.00 C ATOM 153 C GLU A 13 3.691 -4.366 -2.910 1.00 0.00 C ATOM 154 O GLU A 13 4.684 -4.103 -3.589 1.00 0.00 O ATOM 155 CB GLU A 13 2.312 -4.308 -4.997 1.00 0.00 C ATOM 156 CG GLU A 13 2.302 -2.791 -5.081 1.00 0.00 C ATOM 157 CD GLU A 13 1.971 -2.286 -6.472 1.00 0.00 C ATOM 158 OE1 GLU A 13 2.733 -2.597 -7.412 1.00 0.00 O ATOM 159 OE2 GLU A 13 0.952 -1.580 -6.621 1.00 0.00 O ATOM 0 H GLU A 13 0.812 -3.545 -3.117 1.00 0.00 H new ATOM 0 HA GLU A 13 2.404 -5.932 -3.592 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.157 -4.690 -5.570 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.408 -4.695 -5.467 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.574 -2.396 -4.372 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.278 -2.408 -4.782 1.00 0.00 H new ATOM 166 N TYR A 14 3.671 -4.256 -1.587 1.00 0.00 N ATOM 167 CA TYR A 14 4.840 -3.809 -0.839 1.00 0.00 C ATOM 168 C TYR A 14 5.194 -4.802 0.264 1.00 0.00 C ATOM 169 O TYR A 14 6.368 -5.076 0.516 1.00 0.00 O ATOM 170 CB TYR A 14 4.586 -2.427 -0.233 1.00 0.00 C ATOM 171 CG TYR A 14 4.366 -1.345 -1.266 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.201 -1.304 -2.021 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.324 -0.363 -1.485 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.997 -0.317 -2.966 1.00 0.00 C ATOM 175 CE2 TYR A 14 5.128 0.629 -2.427 1.00 0.00 C ATOM 176 CZ TYR A 14 3.963 0.647 -3.165 1.00 0.00 C ATOM 177 OH TYR A 14 3.763 1.633 -4.104 1.00 0.00 O ATOM 0 H TYR A 14 2.858 -4.470 -1.010 1.00 0.00 H new ATOM 0 HA TYR A 14 5.680 -3.747 -1.531 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.713 -2.480 0.418 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.435 -2.153 0.394 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.442 -2.056 -1.867 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.238 -0.375 -0.909 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.086 -0.300 -3.546 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.883 1.386 -2.584 1.00 0.00 H new ATOM 0 HH TYR A 14 4.538 2.233 -4.119 1.00 0.00 H new ATOM 187 N CYS A 15 4.170 -5.340 0.918 1.00 0.00 N ATOM 188 CA CYS A 15 4.370 -6.304 1.993 1.00 0.00 C ATOM 189 C CYS A 15 3.453 -7.511 1.820 1.00 0.00 C ATOM 190 O CYS A 15 3.352 -8.359 2.706 1.00 0.00 O ATOM 191 CB CYS A 15 4.114 -5.646 3.350 1.00 0.00 C ATOM 192 SG CYS A 15 2.456 -4.911 3.519 1.00 0.00 S ATOM 0 H CYS A 15 3.193 -5.124 0.722 1.00 0.00 H new ATOM 0 HA CYS A 15 5.404 -6.647 1.952 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.251 -6.390 4.134 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.862 -4.870 3.512 1.00 0.00 H new ATOM 0 HG CYS A 15 2.155 -4.265 2.432 1.00 0.00 H new ATOM 197 N ASN A 16 2.788 -7.581 0.672 1.00 0.00 N ATOM 198 CA ASN A 16 1.878 -8.684 0.382 1.00 0.00 C ATOM 199 C ASN A 16 0.753 -8.747 1.410 1.00 0.00 C ATOM 200 O ASN A 16 0.255 -9.824 1.738 1.00 0.00 O ATOM 201 CB ASN A 16 2.641 -10.010 0.363 1.00 0.00 C ATOM 202 CG ASN A 16 3.564 -10.129 -0.835 1.00 0.00 C ATOM 203 OD1 ASN A 16 4.460 -9.161 -0.990 1.00 0.00 O flip ATOM 204 ND2 ASN A 16 3.472 -11.081 -1.611 1.00 0.00 N flip ATOM 0 H ASN A 16 2.862 -6.888 -0.073 1.00 0.00 H new ATOM 0 HA ASN A 16 1.439 -8.510 -0.600 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.225 -10.103 1.279 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.929 -10.836 0.353 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.768 -11.802 -1.453 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.100 -11.148 -2.412 1.00 0.00 H new ATOM 211 N LYS A 17 0.357 -7.584 1.916 1.00 0.00 N ATOM 212 CA LYS A 17 -0.710 -7.504 2.907 1.00 0.00 C ATOM 213 C LYS A 17 -2.028 -7.099 2.254 1.00 0.00 C ATOM 214 O LYS A 17 -2.084 -6.136 1.489 1.00 0.00 O ATOM 215 CB LYS A 17 -0.343 -6.502 4.003 1.00 0.00 C ATOM 216 CG LYS A 17 -1.233 -6.590 5.231 1.00 0.00 C ATOM 217 CD LYS A 17 -0.903 -5.502 6.239 1.00 0.00 C ATOM 218 CE LYS A 17 -1.855 -5.532 7.424 1.00 0.00 C ATOM 219 NZ LYS A 17 -1.609 -6.709 8.303 1.00 0.00 N ATOM 0 H LYS A 17 0.759 -6.683 1.656 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.833 -8.491 3.353 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.692 -6.667 4.302 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.400 -5.493 3.595 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.277 -6.505 4.931 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.114 -7.568 5.698 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.121 -5.629 6.590 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.955 -4.527 5.754 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.742 -4.616 8.004 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.883 -5.557 7.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.255 -6.675 9.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.774 -7.584 7.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.626 -6.691 8.641 1.00 0.00 H new ATOM 233 N VAL A 18 -3.089 -7.839 2.564 1.00 0.00 N ATOM 234 CA VAL A 18 -4.407 -7.554 2.010 1.00 0.00 C ATOM 235 C VAL A 18 -5.263 -6.774 3.001 1.00 0.00 C ATOM 236 O VAL A 18 -4.949 -6.705 4.189 1.00 0.00 O ATOM 237 CB VAL A 18 -5.144 -8.850 1.621 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.650 -9.362 0.277 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.967 -9.907 2.701 1.00 0.00 C ATOM 0 H VAL A 18 -3.061 -8.640 3.195 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.251 -6.951 1.116 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.208 -8.630 1.530 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.182 -10.278 0.019 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.832 -8.608 -0.489 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.581 -9.568 0.336 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.494 -10.816 2.410 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.907 -10.126 2.825 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.374 -9.537 3.642 1.00 0.00 H new ATOM 249 N PHE A 19 -6.347 -6.186 2.504 1.00 0.00 N ATOM 250 CA PHE A 19 -7.249 -5.409 3.345 1.00 0.00 C ATOM 251 C PHE A 19 -8.701 -5.625 2.930 1.00 0.00 C ATOM 252 O PHE A 19 -8.983 -6.319 1.953 1.00 0.00 O ATOM 253 CB PHE A 19 -6.900 -3.922 3.267 1.00 0.00 C ATOM 254 CG PHE A 19 -5.486 -3.615 3.673 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.420 -4.072 2.915 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.224 -2.870 4.811 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.118 -3.793 3.287 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.925 -2.587 5.188 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.871 -3.048 4.424 1.00 0.00 C ATOM 0 H PHE A 19 -6.621 -6.233 1.523 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.129 -5.749 4.374 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.061 -3.572 2.247 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.583 -3.363 3.907 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.608 -4.652 2.024 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -6.045 -2.506 5.411 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.295 -4.157 2.690 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.734 -2.006 6.078 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.855 -2.826 4.715 1.00 0.00 H new ATOM 269 N LYS A 20 -9.620 -5.024 3.679 1.00 0.00 N ATOM 270 CA LYS A 20 -11.044 -5.148 3.390 1.00 0.00 C ATOM 271 C LYS A 20 -11.495 -4.073 2.407 1.00 0.00 C ATOM 272 O LYS A 20 -12.235 -4.351 1.463 1.00 0.00 O ATOM 273 CB LYS A 20 -11.858 -5.048 4.682 1.00 0.00 C ATOM 274 CG LYS A 20 -11.486 -6.094 5.718 1.00 0.00 C ATOM 275 CD LYS A 20 -11.963 -7.478 5.309 1.00 0.00 C ATOM 276 CE LYS A 20 -13.471 -7.611 5.447 1.00 0.00 C ATOM 277 NZ LYS A 20 -13.886 -9.024 5.667 1.00 0.00 N ATOM 0 H LYS A 20 -9.404 -4.446 4.491 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.214 -6.124 2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.719 -4.057 5.113 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.917 -5.146 4.443 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.404 -6.106 5.852 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.924 -5.827 6.680 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.672 -7.674 4.277 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.472 -8.230 5.927 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.815 -6.998 6.280 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.953 -7.227 4.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.921 -9.072 5.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.581 -9.605 4.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.447 -9.383 6.539 1.00 0.00 H new ATOM 291 N PHE A 21 -11.044 -2.843 2.634 1.00 0.00 N ATOM 292 CA PHE A 21 -11.402 -1.726 1.768 1.00 0.00 C ATOM 293 C PHE A 21 -10.170 -1.172 1.058 1.00 0.00 C ATOM 294 O PHE A 21 -9.050 -1.635 1.280 1.00 0.00 O ATOM 295 CB PHE A 21 -12.077 -0.619 2.580 1.00 0.00 C ATOM 296 CG PHE A 21 -13.482 -0.951 2.993 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.754 -2.105 3.711 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.532 -0.109 2.663 1.00 0.00 C ATOM 299 CE1 PHE A 21 -15.046 -2.413 4.092 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.826 -0.411 3.042 1.00 0.00 C ATOM 301 CZ PHE A 21 -16.084 -1.565 3.757 1.00 0.00 C ATOM 0 H PHE A 21 -10.430 -2.595 3.410 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.100 -2.092 1.015 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.482 -0.419 3.471 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.087 0.298 1.991 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.946 -2.771 3.976 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.337 0.794 2.103 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -15.244 -3.316 4.651 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.635 0.254 2.780 1.00 0.00 H new ATOM 0 HZ PHE A 21 -17.095 -1.803 4.053 1.00 0.00 H new ATOM 311 N LYS A 22 -10.384 -0.178 0.203 1.00 0.00 N ATOM 312 CA LYS A 22 -9.293 0.441 -0.540 1.00 0.00 C ATOM 313 C LYS A 22 -8.543 1.446 0.329 1.00 0.00 C ATOM 314 O LYS A 22 -7.338 1.315 0.548 1.00 0.00 O ATOM 315 CB LYS A 22 -9.831 1.137 -1.793 1.00 0.00 C ATOM 316 CG LYS A 22 -8.764 1.865 -2.591 1.00 0.00 C ATOM 317 CD LYS A 22 -9.376 2.743 -3.669 1.00 0.00 C ATOM 318 CE LYS A 22 -9.700 4.131 -3.140 1.00 0.00 C ATOM 319 NZ LYS A 22 -10.519 4.916 -4.106 1.00 0.00 N ATOM 0 H LYS A 22 -11.304 0.217 0.007 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.599 -0.345 -0.838 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.309 0.395 -2.433 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.602 1.849 -1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.161 2.477 -1.920 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.093 1.139 -3.049 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.686 2.825 -4.509 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.285 2.276 -4.048 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.237 4.043 -2.196 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.773 4.666 -2.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.719 5.856 -3.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.996 5.022 -4.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.415 4.419 -4.286 1.00 0.00 H new ATOM 333 N HIS A 23 -9.264 2.447 0.824 1.00 0.00 N ATOM 334 CA HIS A 23 -8.667 3.472 1.673 1.00 0.00 C ATOM 335 C HIS A 23 -7.762 2.845 2.729 1.00 0.00 C ATOM 336 O HIS A 23 -6.683 3.360 3.021 1.00 0.00 O ATOM 337 CB HIS A 23 -9.758 4.304 2.348 1.00 0.00 C ATOM 338 CG HIS A 23 -10.666 3.500 3.227 1.00 0.00 C ATOM 339 ND1 HIS A 23 -10.554 3.148 4.529 1.00 0.00 N flip ATOM 340 CD2 HIS A 23 -11.853 2.956 2.785 1.00 0.00 C flip ATOM 341 CE1 HIS A 23 -11.665 2.406 4.847 1.00 0.00 C flip ATOM 342 NE2 HIS A 23 -12.433 2.305 3.778 1.00 0.00 N flip ATOM 0 H HIS A 23 -10.262 2.570 0.652 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.062 4.123 1.042 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.290 5.088 2.943 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.353 4.799 1.581 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.247 3.048 1.784 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -11.876 1.975 5.815 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -13.323 1.809 3.727 1.00 0.00 H new ATOM 350 N SER A 24 -8.209 1.730 3.297 1.00 0.00 N ATOM 351 CA SER A 24 -7.442 1.035 4.324 1.00 0.00 C ATOM 352 C SER A 24 -6.009 0.791 3.860 1.00 0.00 C ATOM 353 O SER A 24 -5.052 1.112 4.566 1.00 0.00 O ATOM 354 CB SER A 24 -8.109 -0.296 4.676 1.00 0.00 C ATOM 355 OG SER A 24 -9.041 -0.136 5.732 1.00 0.00 O ATOM 0 H SER A 24 -9.098 1.288 3.064 1.00 0.00 H new ATOM 0 HA SER A 24 -7.416 1.666 5.212 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.615 -0.696 3.798 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.349 -1.022 4.964 1.00 0.00 H new ATOM 0 HG SER A 24 -9.455 -1.000 5.937 1.00 0.00 H new ATOM 361 N LEU A 25 -5.869 0.221 2.668 1.00 0.00 N ATOM 362 CA LEU A 25 -4.554 -0.067 2.107 1.00 0.00 C ATOM 363 C LEU A 25 -3.841 1.220 1.703 1.00 0.00 C ATOM 364 O LEU A 25 -2.692 1.449 2.081 1.00 0.00 O ATOM 365 CB LEU A 25 -4.685 -0.993 0.897 1.00 0.00 C ATOM 366 CG LEU A 25 -3.441 -1.130 0.018 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.320 -1.816 0.783 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.768 -1.897 -1.254 1.00 0.00 C ATOM 0 H LEU A 25 -6.650 -0.051 2.071 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.960 -0.564 2.874 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.965 -1.985 1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.506 -0.633 0.277 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.105 -0.131 -0.261 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.443 -1.905 0.142 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.067 -1.226 1.664 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.645 -2.809 1.092 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.871 -1.985 -1.867 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.130 -2.892 -0.996 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.538 -1.365 -1.812 1.00 0.00 H new ATOM 380 N GLN A 26 -4.531 2.056 0.934 1.00 0.00 N ATOM 381 CA GLN A 26 -3.964 3.320 0.480 1.00 0.00 C ATOM 382 C GLN A 26 -3.327 4.078 1.639 1.00 0.00 C ATOM 383 O GLN A 26 -2.217 4.596 1.520 1.00 0.00 O ATOM 384 CB GLN A 26 -5.044 4.181 -0.176 1.00 0.00 C ATOM 385 CG GLN A 26 -5.675 3.538 -1.401 1.00 0.00 C ATOM 386 CD GLN A 26 -4.657 3.202 -2.473 1.00 0.00 C ATOM 387 OE1 GLN A 26 -3.939 2.207 -2.375 1.00 0.00 O ATOM 388 NE2 GLN A 26 -4.590 4.034 -3.507 1.00 0.00 N ATOM 0 H GLN A 26 -5.483 1.881 0.612 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.190 3.099 -0.255 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.824 4.391 0.556 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.609 5.139 -0.462 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -6.196 2.628 -1.102 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.424 4.212 -1.815 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.204 4.847 -3.548 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.924 3.859 -4.260 1.00 0.00 H new ATOM 397 N ALA A 27 -4.037 4.140 2.761 1.00 0.00 N ATOM 398 CA ALA A 27 -3.540 4.834 3.943 1.00 0.00 C ATOM 399 C ALA A 27 -2.301 4.145 4.504 1.00 0.00 C ATOM 400 O ALA A 27 -1.424 4.792 5.076 1.00 0.00 O ATOM 401 CB ALA A 27 -4.628 4.915 5.004 1.00 0.00 C ATOM 0 H ALA A 27 -4.958 3.718 2.876 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.259 5.845 3.649 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.243 5.436 5.881 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.485 5.459 4.606 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.937 3.908 5.286 1.00 0.00 H new ATOM 407 N HIS A 28 -2.236 2.827 4.337 1.00 0.00 N ATOM 408 CA HIS A 28 -1.104 2.050 4.828 1.00 0.00 C ATOM 409 C HIS A 28 0.155 2.355 4.021 1.00 0.00 C ATOM 410 O HIS A 28 1.221 2.604 4.585 1.00 0.00 O ATOM 411 CB HIS A 28 -1.417 0.555 4.760 1.00 0.00 C ATOM 412 CG HIS A 28 -0.200 -0.306 4.621 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.605 -0.650 5.687 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.348 -0.896 3.533 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.596 -1.413 5.260 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.463 -1.577 3.956 1.00 0.00 N ATOM 0 H HIS A 28 -2.953 2.276 3.866 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.926 2.330 5.866 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.957 0.264 5.661 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.082 0.369 3.916 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.458 -0.361 6.654 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.023 -0.841 2.520 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.381 -1.831 5.873 1.00 0.00 H new ATOM 424 N LEU A 29 0.024 2.333 2.699 1.00 0.00 N ATOM 425 CA LEU A 29 1.151 2.607 1.814 1.00 0.00 C ATOM 426 C LEU A 29 1.982 3.775 2.336 1.00 0.00 C ATOM 427 O LEU A 29 3.167 3.895 2.024 1.00 0.00 O ATOM 428 CB LEU A 29 0.653 2.911 0.401 1.00 0.00 C ATOM 429 CG LEU A 29 -0.450 1.996 -0.134 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.806 2.369 -1.565 1.00 0.00 C ATOM 431 CD2 LEU A 29 -0.020 0.539 -0.052 1.00 0.00 C ATOM 0 H LEU A 29 -0.851 2.128 2.216 1.00 0.00 H new ATOM 0 HA LEU A 29 1.783 1.720 1.786 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.288 3.938 0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.502 2.860 -0.281 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.337 2.128 0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.592 1.707 -1.929 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.157 3.401 -1.596 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.076 2.267 -2.198 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.817 -0.098 -0.437 1.00 0.00 H new ATOM 0 HD22 LEU A 29 0.881 0.392 -0.647 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.184 0.278 0.986 1.00 0.00 H new ATOM 443 N ARG A 30 1.353 4.632 3.133 1.00 0.00 N ATOM 444 CA ARG A 30 2.034 5.790 3.699 1.00 0.00 C ATOM 445 C ARG A 30 3.315 5.372 4.414 1.00 0.00 C ATOM 446 O ARG A 30 4.358 6.010 4.264 1.00 0.00 O ATOM 447 CB ARG A 30 1.112 6.526 4.672 1.00 0.00 C ATOM 448 CG ARG A 30 -0.071 7.202 3.997 1.00 0.00 C ATOM 449 CD ARG A 30 -0.687 8.269 4.889 1.00 0.00 C ATOM 450 NE ARG A 30 -1.197 7.710 6.138 1.00 0.00 N ATOM 451 CZ ARG A 30 -1.411 8.431 7.233 1.00 0.00 C ATOM 452 NH1 ARG A 30 -1.160 9.733 7.233 1.00 0.00 N ATOM 453 NH2 ARG A 30 -1.878 7.850 8.331 1.00 0.00 N ATOM 0 H ARG A 30 0.373 4.546 3.401 1.00 0.00 H new ATOM 0 HA ARG A 30 2.297 6.460 2.881 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.741 5.818 5.413 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.690 7.277 5.210 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.253 7.653 3.059 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.825 6.455 3.748 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.060 9.031 5.111 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.498 8.764 4.355 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.400 6.711 6.171 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.802 10.183 6.391 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -1.325 10.284 8.075 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.073 6.849 8.335 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.042 8.405 9.171 1.00 0.00 H new ATOM 467 N ILE A 31 3.229 4.297 5.190 1.00 0.00 N ATOM 468 CA ILE A 31 4.381 3.793 5.927 1.00 0.00 C ATOM 469 C ILE A 31 5.416 3.188 4.984 1.00 0.00 C ATOM 470 O ILE A 31 6.597 3.094 5.319 1.00 0.00 O ATOM 471 CB ILE A 31 3.967 2.733 6.965 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.469 1.468 6.262 1.00 0.00 C ATOM 473 CG2 ILE A 31 2.894 3.289 7.890 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.727 0.201 7.046 1.00 0.00 C ATOM 0 H ILE A 31 2.373 3.758 5.325 1.00 0.00 H new ATOM 0 HA ILE A 31 4.820 4.645 6.446 1.00 0.00 H new ATOM 0 HB ILE A 31 4.838 2.473 7.566 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.398 1.561 6.079 1.00 0.00 H new ATOM 0 HG13 ILE A 31 3.953 1.388 5.289 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.612 2.529 8.618 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.281 4.165 8.411 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.020 3.573 7.304 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.348 -0.655 6.488 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.799 0.084 7.206 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.220 0.260 8.009 1.00 0.00 H new ATOM 486 N HIS A 32 4.964 2.781 3.803 1.00 0.00 N ATOM 487 CA HIS A 32 5.851 2.186 2.809 1.00 0.00 C ATOM 488 C HIS A 32 6.676 3.260 2.105 1.00 0.00 C ATOM 489 O HIS A 32 7.871 3.084 1.866 1.00 0.00 O ATOM 490 CB HIS A 32 5.043 1.393 1.782 1.00 0.00 C ATOM 491 CG HIS A 32 4.849 -0.045 2.153 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.890 -0.879 2.501 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.725 -0.795 2.230 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.416 -2.081 2.775 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.105 -2.057 2.619 1.00 0.00 N ATOM 0 H HIS A 32 3.989 2.852 3.510 1.00 0.00 H new ATOM 0 HA HIS A 32 6.532 1.509 3.325 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.067 1.863 1.659 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.546 1.446 0.817 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.718 -0.464 2.024 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.001 -2.938 3.075 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.476 -2.847 2.764 1.00 0.00 H new