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 -166:sc= -1.47 USER MOD Set 1.2: A 15 CYS SG : rot -138:sc= -0.636 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -2.69 K(o=-11,f=-17!) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -6.04! C(o=-11!,f=-18!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0392 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.627 K(o=-0.63,f=0) 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+ -128:sc= 0 (180deg=-0.548) USER MOD Single : A 23 HIS : no HD1:sc= -2.57 K(o=-2.6,f=-1.5) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.152 -5.848 -1.164 1.00 0.00 N ATOM 108 CA PHE A 10 -7.079 -5.060 -1.760 1.00 0.00 C ATOM 109 C PHE A 10 -5.715 -5.542 -1.272 1.00 0.00 C ATOM 110 O PHE A 10 -5.384 -5.415 -0.093 1.00 0.00 O ATOM 111 CB PHE A 10 -7.259 -3.578 -1.425 1.00 0.00 C ATOM 112 CG PHE A 10 -8.225 -2.872 -2.332 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.588 -3.091 -2.220 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.769 -1.988 -3.297 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.479 -2.443 -3.054 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.656 -1.336 -4.134 1.00 0.00 C ATOM 117 CZ PHE A 10 -10.012 -1.563 -4.012 1.00 0.00 C ATOM 0 HA PHE A 10 -7.125 -5.189 -2.841 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.606 -3.486 -0.396 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.291 -3.081 -1.481 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.959 -3.776 -1.472 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.709 -1.806 -3.396 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.539 -2.624 -2.957 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.288 -0.650 -4.882 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.707 -1.054 -4.664 1.00 0.00 H new ATOM 127 N THR A 11 -4.927 -6.096 -2.188 1.00 0.00 N ATOM 128 CA THR A 11 -3.601 -6.599 -1.853 1.00 0.00 C ATOM 129 C THR A 11 -2.549 -5.503 -1.984 1.00 0.00 C ATOM 130 O THR A 11 -2.666 -4.613 -2.826 1.00 0.00 O ATOM 131 CB THR A 11 -3.205 -7.785 -2.753 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.317 -8.674 -2.908 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.023 -8.540 -2.164 1.00 0.00 C ATOM 0 H THR A 11 -5.185 -6.208 -3.169 1.00 0.00 H new ATOM 0 HA THR A 11 -3.644 -6.937 -0.818 1.00 0.00 H new ATOM 0 HB THR A 11 -2.915 -7.393 -3.728 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.058 -9.424 -3.483 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.761 -9.373 -2.817 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.170 -7.868 -2.074 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.290 -8.921 -1.178 1.00 0.00 H new ATOM 141 N CYS A 12 -1.520 -5.574 -1.145 1.00 0.00 N ATOM 142 CA CYS A 12 -0.446 -4.589 -1.167 1.00 0.00 C ATOM 143 C CYS A 12 0.780 -5.136 -1.892 1.00 0.00 C ATOM 144 O CYS A 12 1.333 -6.166 -1.507 1.00 0.00 O ATOM 145 CB CYS A 12 -0.070 -4.183 0.260 1.00 0.00 C ATOM 146 SG CYS A 12 1.082 -2.774 0.352 1.00 0.00 S ATOM 0 H CYS A 12 -1.408 -6.304 -0.441 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.802 -3.711 -1.706 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.979 -3.932 0.807 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.379 -5.039 0.764 1.00 0.00 H new ATOM 0 HG CYS A 12 1.563 -2.684 1.557 1.00 0.00 H new ATOM 151 N GLU A 13 1.198 -4.439 -2.944 1.00 0.00 N ATOM 152 CA GLU A 13 2.358 -4.856 -3.723 1.00 0.00 C ATOM 153 C GLU A 13 3.650 -4.348 -3.090 1.00 0.00 C ATOM 154 O GLU A 13 4.632 -4.085 -3.784 1.00 0.00 O ATOM 155 CB GLU A 13 2.245 -4.343 -5.161 1.00 0.00 C ATOM 156 CG GLU A 13 2.336 -2.831 -5.277 1.00 0.00 C ATOM 157 CD GLU A 13 1.737 -2.308 -6.568 1.00 0.00 C ATOM 158 OE1 GLU A 13 0.843 -2.980 -7.123 1.00 0.00 O ATOM 159 OE2 GLU A 13 2.163 -1.225 -7.022 1.00 0.00 O ATOM 0 H GLU A 13 0.751 -3.584 -3.276 1.00 0.00 H new ATOM 0 HA GLU A 13 2.384 -5.946 -3.734 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.035 -4.793 -5.762 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.296 -4.675 -5.583 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.822 -2.374 -4.431 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.381 -2.528 -5.217 1.00 0.00 H new ATOM 166 N TYR A 14 3.640 -4.211 -1.769 1.00 0.00 N ATOM 167 CA TYR A 14 4.810 -3.732 -1.042 1.00 0.00 C ATOM 168 C TYR A 14 5.214 -4.717 0.050 1.00 0.00 C ATOM 169 O TYR A 14 6.397 -4.997 0.244 1.00 0.00 O ATOM 170 CB TYR A 14 4.526 -2.360 -0.427 1.00 0.00 C ATOM 171 CG TYR A 14 4.268 -1.279 -1.452 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.087 -1.255 -2.183 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.204 -0.280 -1.687 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.847 -0.270 -3.121 1.00 0.00 C ATOM 175 CE2 TYR A 14 4.972 0.711 -2.622 1.00 0.00 C ATOM 176 CZ TYR A 14 3.793 0.711 -3.337 1.00 0.00 C ATOM 177 OH TYR A 14 3.557 1.695 -4.269 1.00 0.00 O ATOM 0 H TYR A 14 2.835 -4.425 -1.180 1.00 0.00 H new ATOM 0 HA TYR A 14 5.635 -3.643 -1.749 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.661 -2.438 0.232 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.373 -2.067 0.193 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.343 -2.020 -2.015 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.129 -0.278 -1.129 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.924 -0.268 -3.682 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.710 1.481 -2.792 1.00 0.00 H new ATOM 0 HH TYR A 14 4.321 2.308 -4.298 1.00 0.00 H new ATOM 187 N CYS A 15 4.222 -5.241 0.762 1.00 0.00 N ATOM 188 CA CYS A 15 4.471 -6.196 1.836 1.00 0.00 C ATOM 189 C CYS A 15 3.574 -7.422 1.692 1.00 0.00 C ATOM 190 O CYS A 15 3.523 -8.273 2.578 1.00 0.00 O ATOM 191 CB CYS A 15 4.239 -5.537 3.197 1.00 0.00 C ATOM 192 SG CYS A 15 2.580 -4.812 3.399 1.00 0.00 S ATOM 0 H CYS A 15 3.237 -5.020 0.615 1.00 0.00 H new ATOM 0 HA CYS A 15 5.510 -6.518 1.769 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.397 -6.279 3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.985 -4.756 3.342 1.00 0.00 H new ATOM 0 HG CYS A 15 2.679 -3.663 4.000 1.00 0.00 H new ATOM 197 N ASN A 16 2.867 -7.503 0.569 1.00 0.00 N ATOM 198 CA ASN A 16 1.971 -8.624 0.310 1.00 0.00 C ATOM 199 C ASN A 16 0.858 -8.683 1.351 1.00 0.00 C ATOM 200 O ASN A 16 0.374 -9.761 1.699 1.00 0.00 O ATOM 201 CB ASN A 16 2.753 -9.939 0.307 1.00 0.00 C ATOM 202 CG ASN A 16 3.804 -9.984 -0.786 1.00 0.00 C ATOM 203 OD1 ASN A 16 3.599 -10.597 -1.834 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.937 -9.335 -0.545 1.00 0.00 N ATOM 0 H ASN A 16 2.897 -6.806 -0.175 1.00 0.00 H new ATOM 0 HA ASN A 16 1.519 -8.476 -0.671 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.234 -10.075 1.276 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.060 -10.770 0.176 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.681 -9.331 -1.243 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.063 -8.840 0.338 1.00 0.00 H new ATOM 211 N LYS A 17 0.455 -7.518 1.846 1.00 0.00 N ATOM 212 CA LYS A 17 -0.602 -7.435 2.846 1.00 0.00 C ATOM 213 C LYS A 17 -1.925 -7.026 2.207 1.00 0.00 C ATOM 214 O LYS A 17 -1.981 -6.076 1.425 1.00 0.00 O ATOM 215 CB LYS A 17 -0.221 -6.435 3.940 1.00 0.00 C ATOM 216 CG LYS A 17 -1.082 -6.539 5.187 1.00 0.00 C ATOM 217 CD LYS A 17 -0.831 -5.379 6.136 1.00 0.00 C ATOM 218 CE LYS A 17 -1.487 -5.614 7.488 1.00 0.00 C ATOM 219 NZ LYS A 17 -0.653 -6.482 8.365 1.00 0.00 N ATOM 0 H LYS A 17 0.845 -6.617 1.570 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.724 -8.422 3.292 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.822 -6.591 4.215 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.298 -5.424 3.539 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.134 -6.557 4.903 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.873 -7.479 5.697 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.242 -5.242 6.270 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.217 -4.459 5.698 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -1.657 -4.657 7.981 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.464 -6.076 7.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -1.134 -6.619 9.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.511 -7.405 7.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.270 -6.030 8.525 1.00 0.00 H new ATOM 233 N VAL A 18 -2.989 -7.747 2.546 1.00 0.00 N ATOM 234 CA VAL A 18 -4.313 -7.456 2.007 1.00 0.00 C ATOM 235 C VAL A 18 -5.143 -6.646 2.996 1.00 0.00 C ATOM 236 O VAL A 18 -4.821 -6.575 4.182 1.00 0.00 O ATOM 237 CB VAL A 18 -5.071 -8.750 1.655 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.647 -9.262 0.287 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.844 -9.808 2.724 1.00 0.00 C ATOM 0 H VAL A 18 -2.960 -8.537 3.191 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.165 -6.872 1.099 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.137 -8.527 1.618 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.193 -10.177 0.056 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.867 -8.507 -0.468 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.577 -9.470 0.292 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.387 -10.715 2.459 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.779 -10.030 2.796 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.203 -9.438 3.684 1.00 0.00 H new ATOM 249 N PHE A 19 -6.215 -6.037 2.500 1.00 0.00 N ATOM 250 CA PHE A 19 -7.093 -5.230 3.340 1.00 0.00 C ATOM 251 C PHE A 19 -8.557 -5.476 2.990 1.00 0.00 C ATOM 252 O PHE A 19 -8.869 -6.214 2.055 1.00 0.00 O ATOM 253 CB PHE A 19 -6.761 -3.745 3.183 1.00 0.00 C ATOM 254 CG PHE A 19 -5.338 -3.408 3.525 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.295 -3.864 2.735 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.043 -2.637 4.637 1.00 0.00 C ATOM 257 CE1 PHE A 19 -2.985 -3.557 3.049 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.735 -2.326 4.956 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.704 -2.785 4.160 1.00 0.00 C ATOM 0 H PHE A 19 -6.497 -6.087 1.521 1.00 0.00 H new ATOM 0 HA PHE A 19 -6.932 -5.523 4.378 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -6.960 -3.443 2.155 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.427 -3.163 3.820 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.508 -4.466 1.864 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.845 -2.274 5.263 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.181 -3.920 2.426 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.519 -1.725 5.827 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.681 -2.541 4.405 1.00 0.00 H new ATOM 269 N LYS A 20 -9.453 -4.853 3.747 1.00 0.00 N ATOM 270 CA LYS A 20 -10.886 -5.001 3.519 1.00 0.00 C ATOM 271 C LYS A 20 -11.389 -3.959 2.526 1.00 0.00 C ATOM 272 O LYS A 20 -12.092 -4.286 1.570 1.00 0.00 O ATOM 273 CB LYS A 20 -11.650 -4.875 4.839 1.00 0.00 C ATOM 274 CG LYS A 20 -11.237 -5.899 5.881 1.00 0.00 C ATOM 275 CD LYS A 20 -11.844 -7.262 5.595 1.00 0.00 C ATOM 276 CE LYS A 20 -13.341 -7.272 5.862 1.00 0.00 C ATOM 277 NZ LYS A 20 -13.826 -8.626 6.251 1.00 0.00 N ATOM 0 H LYS A 20 -9.212 -4.239 4.525 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.061 -5.992 3.099 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.496 -3.875 5.244 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.717 -4.979 4.643 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.150 -5.981 5.901 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -11.550 -5.561 6.869 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -11.657 -7.534 4.556 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.358 -8.015 6.215 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -13.573 -6.561 6.655 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.871 -6.939 4.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -14.851 -8.591 6.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.627 -9.300 5.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.339 -8.934 7.117 1.00 0.00 H new ATOM 291 N PHE A 21 -11.024 -2.702 2.757 1.00 0.00 N ATOM 292 CA PHE A 21 -11.438 -1.612 1.883 1.00 0.00 C ATOM 293 C PHE A 21 -10.238 -1.012 1.155 1.00 0.00 C ATOM 294 O PHE A 21 -9.089 -1.311 1.479 1.00 0.00 O ATOM 295 CB PHE A 21 -12.155 -0.527 2.689 1.00 0.00 C ATOM 296 CG PHE A 21 -13.524 -0.932 3.155 1.00 0.00 C ATOM 297 CD1 PHE A 21 -13.687 -2.002 4.021 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.648 -0.244 2.727 1.00 0.00 C ATOM 299 CE1 PHE A 21 -14.946 -2.377 4.452 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.909 -0.614 3.155 1.00 0.00 C ATOM 301 CZ PHE A 21 -16.058 -1.683 4.017 1.00 0.00 C ATOM 0 H PHE A 21 -10.442 -2.414 3.543 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.126 -2.017 1.140 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.547 -0.268 3.556 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.239 0.372 2.078 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -12.821 -2.549 4.363 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.537 0.591 2.051 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -15.060 -3.212 5.128 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.777 -0.068 2.816 1.00 0.00 H new ATOM 0 HZ PHE A 21 -17.043 -1.976 4.350 1.00 0.00 H new ATOM 311 N LYS A 22 -10.515 -0.164 0.171 1.00 0.00 N ATOM 312 CA LYS A 22 -9.460 0.480 -0.603 1.00 0.00 C ATOM 313 C LYS A 22 -8.660 1.446 0.265 1.00 0.00 C ATOM 314 O LYS A 22 -7.468 1.244 0.499 1.00 0.00 O ATOM 315 CB LYS A 22 -10.059 1.228 -1.797 1.00 0.00 C ATOM 316 CG LYS A 22 -9.045 2.057 -2.567 1.00 0.00 C ATOM 317 CD LYS A 22 -9.648 2.637 -3.835 1.00 0.00 C ATOM 318 CE LYS A 22 -10.316 3.978 -3.572 1.00 0.00 C ATOM 319 NZ LYS A 22 -11.750 3.820 -3.205 1.00 0.00 N ATOM 0 H LYS A 22 -11.461 0.094 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.787 -0.296 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.516 0.507 -2.475 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.856 1.882 -1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.679 2.865 -1.934 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.185 1.437 -2.822 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.868 2.759 -4.587 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.379 1.939 -4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.790 4.494 -2.769 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.235 4.604 -4.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -12.333 4.431 -3.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.035 2.828 -3.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.886 4.091 -2.210 1.00 0.00 H new ATOM 333 N HIS A 23 -9.323 2.495 0.742 1.00 0.00 N ATOM 334 CA HIS A 23 -8.673 3.490 1.587 1.00 0.00 C ATOM 335 C HIS A 23 -7.757 2.822 2.607 1.00 0.00 C ATOM 336 O HIS A 23 -6.624 3.255 2.816 1.00 0.00 O ATOM 337 CB HIS A 23 -9.720 4.342 2.305 1.00 0.00 C ATOM 338 CG HIS A 23 -10.825 3.540 2.920 1.00 0.00 C ATOM 339 ND1 HIS A 23 -12.045 3.345 2.307 1.00 0.00 N ATOM 340 CD2 HIS A 23 -10.889 2.880 4.100 1.00 0.00 C ATOM 341 CE1 HIS A 23 -12.812 2.602 3.084 1.00 0.00 C ATOM 342 NE2 HIS A 23 -12.134 2.305 4.178 1.00 0.00 N ATOM 0 H HIS A 23 -10.309 2.678 0.558 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.068 4.133 0.948 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.229 4.926 3.084 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.148 5.051 1.596 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -10.107 2.817 4.842 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.822 2.290 2.863 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.479 1.741 4.954 1.00 0.00 H new ATOM 350 N SER A 24 -8.255 1.765 3.241 1.00 0.00 N ATOM 351 CA SER A 24 -7.483 1.040 4.243 1.00 0.00 C ATOM 352 C SER A 24 -6.050 0.820 3.769 1.00 0.00 C ATOM 353 O SER A 24 -5.094 1.164 4.465 1.00 0.00 O ATOM 354 CB SER A 24 -8.143 -0.305 4.551 1.00 0.00 C ATOM 355 OG SER A 24 -9.075 -0.185 5.612 1.00 0.00 O ATOM 0 H SER A 24 -9.190 1.392 3.078 1.00 0.00 H new ATOM 0 HA SER A 24 -7.458 1.641 5.152 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.648 -0.678 3.660 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.379 -1.036 4.815 1.00 0.00 H new ATOM 0 HG SER A 24 -9.484 -1.058 5.788 1.00 0.00 H new ATOM 361 N LEU A 25 -5.908 0.243 2.581 1.00 0.00 N ATOM 362 CA LEU A 25 -4.592 -0.025 2.012 1.00 0.00 C ATOM 363 C LEU A 25 -3.877 1.276 1.659 1.00 0.00 C ATOM 364 O LEU A 25 -2.743 1.505 2.080 1.00 0.00 O ATOM 365 CB LEU A 25 -4.722 -0.903 0.767 1.00 0.00 C ATOM 366 CG LEU A 25 -3.503 -0.944 -0.156 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.323 -1.595 0.548 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.834 -1.685 -1.443 1.00 0.00 C ATOM 0 H LEU A 25 -6.689 -0.048 1.993 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.000 -0.552 2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.945 -1.921 1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.578 -0.555 0.189 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.228 0.080 -0.410 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.465 -1.616 -0.124 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.071 -1.023 1.441 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.586 -2.614 0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.955 -1.705 -2.088 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.134 -2.706 -1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.650 -1.176 -1.956 1.00 0.00 H new ATOM 380 N GLN A 26 -4.548 2.123 0.886 1.00 0.00 N ATOM 381 CA GLN A 26 -3.977 3.401 0.478 1.00 0.00 C ATOM 382 C GLN A 26 -3.299 4.095 1.656 1.00 0.00 C ATOM 383 O GLN A 26 -2.181 4.593 1.535 1.00 0.00 O ATOM 384 CB GLN A 26 -5.062 4.306 -0.106 1.00 0.00 C ATOM 385 CG GLN A 26 -5.710 3.746 -1.363 1.00 0.00 C ATOM 386 CD GLN A 26 -6.269 4.829 -2.264 1.00 0.00 C ATOM 387 OE1 GLN A 26 -5.884 4.945 -3.428 1.00 0.00 O ATOM 388 NE2 GLN A 26 -7.183 5.630 -1.729 1.00 0.00 N ATOM 0 H GLN A 26 -5.487 1.948 0.530 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.226 3.206 -0.288 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.832 4.469 0.648 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.628 5.279 -0.334 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.975 3.162 -1.917 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.512 3.064 -1.081 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.473 5.498 -0.760 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.595 6.378 -2.287 1.00 0.00 H new ATOM 397 N ALA A 27 -3.985 4.124 2.794 1.00 0.00 N ATOM 398 CA ALA A 27 -3.449 4.755 3.993 1.00 0.00 C ATOM 399 C ALA A 27 -2.208 4.022 4.491 1.00 0.00 C ATOM 400 O ALA A 27 -1.249 4.645 4.947 1.00 0.00 O ATOM 401 CB ALA A 27 -4.510 4.803 5.083 1.00 0.00 C ATOM 0 H ALA A 27 -4.913 3.718 2.910 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.159 5.774 3.739 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.096 5.277 5.973 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.367 5.377 4.731 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.828 3.789 5.326 1.00 0.00 H new ATOM 407 N HIS A 28 -2.234 2.696 4.402 1.00 0.00 N ATOM 408 CA HIS A 28 -1.110 1.878 4.844 1.00 0.00 C ATOM 409 C HIS A 28 0.151 2.215 4.054 1.00 0.00 C ATOM 410 O HIS A 28 1.228 2.385 4.627 1.00 0.00 O ATOM 411 CB HIS A 28 -1.441 0.393 4.691 1.00 0.00 C ATOM 412 CG HIS A 28 -0.231 -0.478 4.548 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.513 -0.915 5.624 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.362 -0.996 3.447 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.512 -1.662 5.191 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.443 -1.727 3.873 1.00 0.00 N ATOM 0 H HIS A 28 -3.021 2.165 4.028 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.927 2.095 5.896 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -2.014 0.066 5.559 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.080 0.260 3.818 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.321 -0.695 6.601 1.00 0.00 H new ATOM 0 HD2 HIS A 28 0.044 -0.860 2.424 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.259 -2.139 5.809 1.00 0.00 H new ATOM 424 N LEU A 29 0.010 2.310 2.737 1.00 0.00 N ATOM 425 CA LEU A 29 1.138 2.626 1.868 1.00 0.00 C ATOM 426 C LEU A 29 1.941 3.798 2.422 1.00 0.00 C ATOM 427 O LEU A 29 3.108 3.982 2.077 1.00 0.00 O ATOM 428 CB LEU A 29 0.645 2.952 0.457 1.00 0.00 C ATOM 429 CG LEU A 29 -0.400 1.999 -0.126 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.788 2.428 -1.532 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.124 0.570 -0.128 1.00 0.00 C ATOM 0 H LEU A 29 -0.874 2.173 2.247 1.00 0.00 H new ATOM 0 HA LEU A 29 1.788 1.752 1.826 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.226 3.958 0.464 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.505 2.969 -0.212 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.290 2.038 0.502 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.532 1.738 -1.930 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.205 3.435 -1.503 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.094 2.419 -2.172 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.632 -0.094 -0.546 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.029 0.515 -0.733 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.351 0.264 0.893 1.00 0.00 H new ATOM 443 N ARG A 30 1.308 4.587 3.283 1.00 0.00 N ATOM 444 CA ARG A 30 1.963 5.742 3.886 1.00 0.00 C ATOM 445 C ARG A 30 3.281 5.338 4.541 1.00 0.00 C ATOM 446 O ARG A 30 4.289 6.032 4.409 1.00 0.00 O ATOM 447 CB ARG A 30 1.045 6.394 4.922 1.00 0.00 C ATOM 448 CG ARG A 30 -0.114 7.163 4.309 1.00 0.00 C ATOM 449 CD ARG A 30 -0.909 7.909 5.369 1.00 0.00 C ATOM 450 NE ARG A 30 -1.452 7.008 6.382 1.00 0.00 N ATOM 451 CZ ARG A 30 -2.480 7.317 7.165 1.00 0.00 C ATOM 452 NH1 ARG A 30 -3.073 8.497 7.052 1.00 0.00 N ATOM 453 NH2 ARG A 30 -2.917 6.443 8.063 1.00 0.00 N ATOM 0 H ARG A 30 0.342 4.448 3.579 1.00 0.00 H new ATOM 0 HA ARG A 30 2.175 6.462 3.095 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.649 5.622 5.582 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.633 7.072 5.541 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.266 7.871 3.572 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.770 6.473 3.779 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -0.268 8.649 5.848 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.725 8.454 4.894 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.018 6.092 6.495 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.740 9.171 6.362 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.862 8.731 7.655 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.464 5.534 8.152 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.706 6.681 8.664 1.00 0.00 H new ATOM 467 N ILE A 31 3.263 4.213 5.249 1.00 0.00 N ATOM 468 CA ILE A 31 4.456 3.718 5.924 1.00 0.00 C ATOM 469 C ILE A 31 5.458 3.150 4.924 1.00 0.00 C ATOM 470 O ILE A 31 6.650 3.043 5.215 1.00 0.00 O ATOM 471 CB ILE A 31 4.108 2.631 6.958 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.587 1.376 6.254 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.079 3.153 7.950 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.890 0.095 7.000 1.00 0.00 C ATOM 0 H ILE A 31 2.436 3.628 5.370 1.00 0.00 H new ATOM 0 HA ILE A 31 4.902 4.569 6.439 1.00 0.00 H new ATOM 0 HB ILE A 31 5.013 2.369 7.507 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.509 1.464 6.123 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.026 1.319 5.258 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.843 2.373 8.674 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.483 4.021 8.470 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.172 3.439 7.417 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.492 -0.753 6.443 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.969 -0.016 7.108 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.428 0.131 7.987 1.00 0.00 H new ATOM 486 N HIS A 32 4.967 2.788 3.743 1.00 0.00 N ATOM 487 CA HIS A 32 5.820 2.234 2.698 1.00 0.00 C ATOM 488 C HIS A 32 6.616 3.335 2.005 1.00 0.00 C ATOM 489 O HIS A 32 7.787 3.153 1.670 1.00 0.00 O ATOM 490 CB HIS A 32 4.977 1.475 1.672 1.00 0.00 C ATOM 491 CG HIS A 32 4.793 0.026 2.002 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.845 -0.824 2.272 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.671 -0.723 2.106 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.378 -2.033 2.526 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.061 -1.998 2.433 1.00 0.00 N ATOM 0 H HIS A 32 3.983 2.868 3.486 1.00 0.00 H new ATOM 0 HA HIS A 32 6.521 1.542 3.165 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.998 1.949 1.596 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.449 1.559 0.693 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.657 -0.381 1.959 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.972 -2.902 2.768 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.435 -2.790 2.580 1.00 0.00 H new