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 38:sc= -1.38 USER MOD Set 1.2: A 15 CYS SG : rot -41:sc= -0.996 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -3.66! C(o=-12!,f=-18!) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -5.92! C(o=-12!,f=-18!) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0659 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -4.98! C(o=-5!,f=-5!) 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+ 165:sc= -0.0165 (180deg=-0.244) USER MOD Single : A 23 HIS : no HD1:sc= -4.45! K(o=-4.4!,f=-3.4) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN : amide:sc= -1.06 K(o=-1.1,f=-5!) USER MOD ----------------------------------------------------------------- ATOM 107 N PHE A 10 -8.171 -5.770 -0.977 1.00 0.00 N ATOM 108 CA PHE A 10 -7.124 -5.018 -1.658 1.00 0.00 C ATOM 109 C PHE A 10 -5.741 -5.496 -1.224 1.00 0.00 C ATOM 110 O PHE A 10 -5.368 -5.376 -0.056 1.00 0.00 O ATOM 111 CB PHE A 10 -7.272 -3.522 -1.373 1.00 0.00 C ATOM 112 CG PHE A 10 -8.226 -2.827 -2.302 1.00 0.00 C ATOM 113 CD1 PHE A 10 -9.594 -2.901 -2.095 1.00 0.00 C ATOM 114 CD2 PHE A 10 -7.754 -2.098 -3.382 1.00 0.00 C ATOM 115 CE1 PHE A 10 -10.473 -2.263 -2.948 1.00 0.00 C ATOM 116 CE2 PHE A 10 -8.629 -1.457 -4.239 1.00 0.00 C ATOM 117 CZ PHE A 10 -9.990 -1.539 -4.021 1.00 0.00 C ATOM 0 HA PHE A 10 -7.228 -5.188 -2.730 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.614 -3.388 -0.347 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -6.294 -3.047 -1.448 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -9.977 -3.464 -1.257 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -6.690 -2.030 -3.556 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -11.537 -2.330 -2.776 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.249 -0.893 -5.078 1.00 0.00 H new ATOM 0 HZ PHE A 10 -10.676 -1.038 -4.688 1.00 0.00 H new ATOM 127 N THR A 11 -4.983 -6.038 -2.172 1.00 0.00 N ATOM 128 CA THR A 11 -3.643 -6.535 -1.889 1.00 0.00 C ATOM 129 C THR A 11 -2.607 -5.425 -2.015 1.00 0.00 C ATOM 130 O THR A 11 -2.784 -4.480 -2.785 1.00 0.00 O ATOM 131 CB THR A 11 -3.260 -7.689 -2.835 1.00 0.00 C ATOM 132 OG1 THR A 11 -4.363 -8.591 -2.979 1.00 0.00 O ATOM 133 CG2 THR A 11 -2.047 -8.441 -2.308 1.00 0.00 C ATOM 0 H THR A 11 -5.275 -6.144 -3.144 1.00 0.00 H new ATOM 0 HA THR A 11 -3.653 -6.904 -0.863 1.00 0.00 H new ATOM 0 HB THR A 11 -3.010 -7.265 -3.807 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.112 -9.321 -3.583 1.00 0.00 H new ATOM 0 HG21 THR A 11 -1.795 -9.251 -2.993 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.202 -7.758 -2.228 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.274 -8.854 -1.325 1.00 0.00 H new ATOM 141 N CYS A 12 -1.524 -5.543 -1.254 1.00 0.00 N ATOM 142 CA CYS A 12 -0.457 -4.550 -1.280 1.00 0.00 C ATOM 143 C CYS A 12 0.770 -5.088 -2.009 1.00 0.00 C ATOM 144 O CYS A 12 1.315 -6.128 -1.641 1.00 0.00 O ATOM 145 CB CYS A 12 -0.079 -4.139 0.145 1.00 0.00 C ATOM 146 SG CYS A 12 1.115 -2.767 0.231 1.00 0.00 S ATOM 0 H CYS A 12 -1.362 -6.318 -0.611 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.822 -3.675 -1.818 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.984 -3.853 0.681 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.339 -5.003 0.662 1.00 0.00 H new ATOM 0 HG CYS A 12 0.853 -1.904 -0.706 1.00 0.00 H new ATOM 151 N GLU A 13 1.200 -4.371 -3.043 1.00 0.00 N ATOM 152 CA GLU A 13 2.362 -4.778 -3.823 1.00 0.00 C ATOM 153 C GLU A 13 3.653 -4.292 -3.169 1.00 0.00 C ATOM 154 O GLU A 13 4.642 -4.020 -3.850 1.00 0.00 O ATOM 155 CB GLU A 13 2.263 -4.232 -5.249 1.00 0.00 C ATOM 156 CG GLU A 13 2.240 -2.715 -5.320 1.00 0.00 C ATOM 157 CD GLU A 13 2.539 -2.191 -6.711 1.00 0.00 C ATOM 158 OE1 GLU A 13 3.579 -2.582 -7.281 1.00 0.00 O ATOM 159 OE2 GLU A 13 1.733 -1.391 -7.230 1.00 0.00 O ATOM 0 H GLU A 13 0.761 -3.506 -3.359 1.00 0.00 H new ATOM 0 HA GLU A 13 2.381 -5.867 -3.859 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.108 -4.602 -5.830 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.359 -4.623 -5.717 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.261 -2.355 -5.003 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.970 -2.311 -4.619 1.00 0.00 H new ATOM 166 N TYR A 14 3.635 -4.185 -1.846 1.00 0.00 N ATOM 167 CA TYR A 14 4.801 -3.730 -1.099 1.00 0.00 C ATOM 168 C TYR A 14 5.154 -4.712 0.013 1.00 0.00 C ATOM 169 O TYR A 14 6.327 -4.989 0.265 1.00 0.00 O ATOM 170 CB TYR A 14 4.545 -2.342 -0.508 1.00 0.00 C ATOM 171 CG TYR A 14 4.282 -1.279 -1.550 1.00 0.00 C ATOM 172 CD1 TYR A 14 3.100 -1.270 -2.280 1.00 0.00 C ATOM 173 CD2 TYR A 14 5.216 -0.282 -1.804 1.00 0.00 C ATOM 174 CE1 TYR A 14 2.857 -0.301 -3.233 1.00 0.00 C ATOM 175 CE2 TYR A 14 4.980 0.692 -2.754 1.00 0.00 C ATOM 176 CZ TYR A 14 3.799 0.678 -3.467 1.00 0.00 C ATOM 177 OH TYR A 14 3.560 1.647 -4.415 1.00 0.00 O ATOM 0 H TYR A 14 2.825 -4.407 -1.268 1.00 0.00 H new ATOM 0 HA TYR A 14 5.643 -3.674 -1.789 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.691 -2.396 0.167 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.407 -2.047 0.091 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.359 -2.034 -2.099 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.142 -0.269 -1.249 1.00 0.00 H new ATOM 0 HE1 TYR A 14 1.933 -0.310 -3.793 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.716 1.461 -2.938 1.00 0.00 H new ATOM 0 HH TYR A 14 4.323 2.261 -4.455 1.00 0.00 H new ATOM 187 N CYS A 15 4.130 -5.237 0.677 1.00 0.00 N ATOM 188 CA CYS A 15 4.328 -6.189 1.763 1.00 0.00 C ATOM 189 C CYS A 15 3.376 -7.374 1.629 1.00 0.00 C ATOM 190 O CYS A 15 3.148 -8.111 2.586 1.00 0.00 O ATOM 191 CB CYS A 15 4.119 -5.503 3.115 1.00 0.00 C ATOM 192 SG CYS A 15 2.469 -4.762 3.325 1.00 0.00 S ATOM 0 H CYS A 15 3.153 -5.019 0.481 1.00 0.00 H new ATOM 0 HA CYS A 15 5.351 -6.560 1.705 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.282 -6.232 3.909 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.873 -4.725 3.236 1.00 0.00 H new ATOM 0 HG CYS A 15 2.108 -4.185 2.217 1.00 0.00 H new ATOM 197 N ASN A 16 2.824 -7.550 0.432 1.00 0.00 N ATOM 198 CA ASN A 16 1.897 -8.644 0.172 1.00 0.00 C ATOM 199 C ASN A 16 0.812 -8.705 1.244 1.00 0.00 C ATOM 200 O ASN A 16 0.379 -9.786 1.644 1.00 0.00 O ATOM 201 CB ASN A 16 2.649 -9.976 0.116 1.00 0.00 C ATOM 202 CG ASN A 16 3.866 -9.990 1.020 1.00 0.00 C ATOM 203 OD1 ASN A 16 3.812 -10.491 2.144 1.00 0.00 O ATOM 204 ND2 ASN A 16 4.972 -9.440 0.533 1.00 0.00 N ATOM 0 H ASN A 16 3.003 -6.949 -0.372 1.00 0.00 H new ATOM 0 HA ASN A 16 1.421 -8.462 -0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 16 1.976 -10.783 0.405 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.960 -10.172 -0.910 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.823 -9.421 1.096 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.971 -9.037 -0.404 1.00 0.00 H new ATOM 211 N LYS A 17 0.378 -7.537 1.705 1.00 0.00 N ATOM 212 CA LYS A 17 -0.657 -7.456 2.729 1.00 0.00 C ATOM 213 C LYS A 17 -1.998 -7.062 2.117 1.00 0.00 C ATOM 214 O LYS A 17 -2.090 -6.082 1.378 1.00 0.00 O ATOM 215 CB LYS A 17 -0.259 -6.444 3.806 1.00 0.00 C ATOM 216 CG LYS A 17 -1.116 -6.520 5.058 1.00 0.00 C ATOM 217 CD LYS A 17 -0.505 -5.726 6.200 1.00 0.00 C ATOM 218 CE LYS A 17 -1.118 -6.112 7.537 1.00 0.00 C ATOM 219 NZ LYS A 17 -0.514 -5.351 8.665 1.00 0.00 N ATOM 0 H LYS A 17 0.727 -6.633 1.386 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.761 -8.441 3.185 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.784 -6.607 4.079 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.326 -5.439 3.390 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.114 -6.138 4.841 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.232 -7.561 5.358 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.571 -5.897 6.229 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.654 -4.661 6.024 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.192 -5.930 7.510 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.980 -7.180 7.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -0.959 -5.643 9.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.507 -5.545 8.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -0.668 -4.333 8.519 1.00 0.00 H new ATOM 233 N VAL A 18 -3.035 -7.831 2.431 1.00 0.00 N ATOM 234 CA VAL A 18 -4.372 -7.561 1.914 1.00 0.00 C ATOM 235 C VAL A 18 -5.208 -6.789 2.929 1.00 0.00 C ATOM 236 O VAL A 18 -4.899 -6.774 4.121 1.00 0.00 O ATOM 237 CB VAL A 18 -5.105 -8.864 1.546 1.00 0.00 C ATOM 238 CG1 VAL A 18 -4.719 -9.317 0.146 1.00 0.00 C ATOM 239 CG2 VAL A 18 -4.807 -9.950 2.568 1.00 0.00 C ATOM 0 H VAL A 18 -2.976 -8.646 3.041 1.00 0.00 H new ATOM 0 HA VAL A 18 -4.248 -6.957 1.015 1.00 0.00 H new ATOM 0 HB VAL A 18 -6.178 -8.672 1.557 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.247 -10.239 -0.096 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.989 -8.544 -0.574 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -3.644 -9.492 0.104 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.333 -10.864 2.292 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.734 -10.142 2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.139 -9.623 3.553 1.00 0.00 H new ATOM 249 N PHE A 19 -6.269 -6.149 2.449 1.00 0.00 N ATOM 250 CA PHE A 19 -7.151 -5.375 3.315 1.00 0.00 C ATOM 251 C PHE A 19 -8.613 -5.592 2.936 1.00 0.00 C ATOM 252 O PHE A 19 -8.919 -6.286 1.967 1.00 0.00 O ATOM 253 CB PHE A 19 -6.806 -3.886 3.229 1.00 0.00 C ATOM 254 CG PHE A 19 -5.380 -3.580 3.590 1.00 0.00 C ATOM 255 CD1 PHE A 19 -4.336 -4.091 2.837 1.00 0.00 C ATOM 256 CD2 PHE A 19 -5.085 -2.779 4.682 1.00 0.00 C ATOM 257 CE1 PHE A 19 -3.023 -3.811 3.168 1.00 0.00 C ATOM 258 CE2 PHE A 19 -3.774 -2.495 5.017 1.00 0.00 C ATOM 259 CZ PHE A 19 -2.742 -3.011 4.258 1.00 0.00 C ATOM 0 H PHE A 19 -6.539 -6.151 1.465 1.00 0.00 H new ATOM 0 HA PHE A 19 -7.005 -5.717 4.340 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -7.000 -3.534 2.216 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -7.468 -3.329 3.892 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -4.550 -4.715 1.982 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -5.888 -2.372 5.278 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -2.218 -4.218 2.574 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.557 -1.870 5.871 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.717 -2.789 4.516 1.00 0.00 H new ATOM 269 N LYS A 20 -9.513 -4.993 3.709 1.00 0.00 N ATOM 270 CA LYS A 20 -10.943 -5.119 3.457 1.00 0.00 C ATOM 271 C LYS A 20 -11.451 -3.956 2.611 1.00 0.00 C ATOM 272 O LYS A 20 -12.280 -4.138 1.719 1.00 0.00 O ATOM 273 CB LYS A 20 -11.712 -5.177 4.778 1.00 0.00 C ATOM 274 CG LYS A 20 -11.287 -6.323 5.680 1.00 0.00 C ATOM 275 CD LYS A 20 -12.437 -6.805 6.549 1.00 0.00 C ATOM 276 CE LYS A 20 -12.009 -7.950 7.454 1.00 0.00 C ATOM 277 NZ LYS A 20 -13.175 -8.740 7.937 1.00 0.00 N ATOM 0 H LYS A 20 -9.277 -4.415 4.516 1.00 0.00 H new ATOM 0 HA LYS A 20 -11.109 -6.045 2.907 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -11.574 -4.236 5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -12.777 -5.269 4.565 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -10.919 -7.149 5.071 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -10.461 -6.001 6.314 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.807 -5.979 7.156 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -13.262 -7.130 5.915 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.326 -8.605 6.913 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.461 -7.553 8.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.842 -9.511 8.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -13.815 -8.121 8.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -13.684 -9.141 7.123 1.00 0.00 H new ATOM 291 N PHE A 21 -10.948 -2.759 2.896 1.00 0.00 N ATOM 292 CA PHE A 21 -11.350 -1.566 2.161 1.00 0.00 C ATOM 293 C PHE A 21 -10.178 -0.993 1.369 1.00 0.00 C ATOM 294 O PHE A 21 -9.019 -1.156 1.750 1.00 0.00 O ATOM 295 CB PHE A 21 -11.895 -0.508 3.124 1.00 0.00 C ATOM 296 CG PHE A 21 -12.879 -1.053 4.119 1.00 0.00 C ATOM 297 CD1 PHE A 21 -12.445 -1.597 5.317 1.00 0.00 C ATOM 298 CD2 PHE A 21 -14.239 -1.022 3.856 1.00 0.00 C ATOM 299 CE1 PHE A 21 -13.348 -2.099 6.235 1.00 0.00 C ATOM 300 CE2 PHE A 21 -15.147 -1.522 4.770 1.00 0.00 C ATOM 301 CZ PHE A 21 -14.701 -2.062 5.961 1.00 0.00 C ATOM 0 H PHE A 21 -10.261 -2.590 3.631 1.00 0.00 H new ATOM 0 HA PHE A 21 -12.135 -1.849 1.460 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -11.062 -0.053 3.660 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -12.374 0.284 2.548 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -11.388 -1.629 5.536 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -14.594 -0.602 2.926 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -12.996 -2.520 7.165 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -16.205 -1.491 4.553 1.00 0.00 H new ATOM 0 HZ PHE A 21 -15.409 -2.454 6.676 1.00 0.00 H new ATOM 311 N LYS A 22 -10.490 -0.323 0.265 1.00 0.00 N ATOM 312 CA LYS A 22 -9.464 0.274 -0.582 1.00 0.00 C ATOM 313 C LYS A 22 -8.667 1.323 0.186 1.00 0.00 C ATOM 314 O LYS A 22 -7.445 1.226 0.304 1.00 0.00 O ATOM 315 CB LYS A 22 -10.103 0.909 -1.820 1.00 0.00 C ATOM 316 CG LYS A 22 -9.132 1.728 -2.653 1.00 0.00 C ATOM 317 CD LYS A 22 -9.805 2.308 -3.885 1.00 0.00 C ATOM 318 CE LYS A 22 -8.821 3.088 -4.744 1.00 0.00 C ATOM 319 NZ LYS A 22 -7.731 2.218 -5.266 1.00 0.00 N ATOM 0 H LYS A 22 -11.445 -0.180 -0.064 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.782 -0.516 -0.896 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -10.529 0.122 -2.443 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.928 1.548 -1.505 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.723 2.536 -2.047 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.293 1.101 -2.957 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.244 1.503 -4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.622 2.962 -3.580 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.351 3.546 -5.579 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.389 3.899 -4.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.234 2.709 -6.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.059 2.006 -4.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.137 1.331 -5.626 1.00 0.00 H new ATOM 333 N HIS A 23 -9.366 2.326 0.709 1.00 0.00 N ATOM 334 CA HIS A 23 -8.723 3.392 1.469 1.00 0.00 C ATOM 335 C HIS A 23 -7.775 2.817 2.516 1.00 0.00 C ATOM 336 O HIS A 23 -6.645 3.283 2.668 1.00 0.00 O ATOM 337 CB HIS A 23 -9.775 4.272 2.144 1.00 0.00 C ATOM 338 CG HIS A 23 -10.834 3.494 2.863 1.00 0.00 C ATOM 339 ND1 HIS A 23 -12.105 3.310 2.359 1.00 0.00 N ATOM 340 CD2 HIS A 23 -10.806 2.850 4.053 1.00 0.00 C ATOM 341 CE1 HIS A 23 -12.813 2.588 3.209 1.00 0.00 C ATOM 342 NE2 HIS A 23 -12.047 2.295 4.245 1.00 0.00 N ATOM 0 H HIS A 23 -10.378 2.423 0.620 1.00 0.00 H new ATOM 0 HA HIS A 23 -8.143 4.000 0.775 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.281 4.937 2.852 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.247 4.903 1.391 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -9.964 2.785 4.726 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -13.842 2.288 3.079 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -12.332 1.746 5.056 1.00 0.00 H new ATOM 350 N SER A 24 -8.242 1.803 3.238 1.00 0.00 N ATOM 351 CA SER A 24 -7.437 1.167 4.274 1.00 0.00 C ATOM 352 C SER A 24 -6.015 0.918 3.781 1.00 0.00 C ATOM 353 O SER A 24 -5.043 1.281 4.445 1.00 0.00 O ATOM 354 CB SER A 24 -8.078 -0.152 4.709 1.00 0.00 C ATOM 355 OG SER A 24 -8.981 0.048 5.782 1.00 0.00 O ATOM 0 H SER A 24 -9.174 1.404 3.124 1.00 0.00 H new ATOM 0 HA SER A 24 -7.392 1.840 5.130 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.604 -0.599 3.866 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.301 -0.855 5.010 1.00 0.00 H new ATOM 0 HG SER A 24 -9.378 -0.810 6.040 1.00 0.00 H new ATOM 361 N LEU A 25 -5.902 0.294 2.614 1.00 0.00 N ATOM 362 CA LEU A 25 -4.599 -0.005 2.030 1.00 0.00 C ATOM 363 C LEU A 25 -3.863 1.277 1.654 1.00 0.00 C ATOM 364 O LEU A 25 -2.707 1.472 2.026 1.00 0.00 O ATOM 365 CB LEU A 25 -4.763 -0.893 0.796 1.00 0.00 C ATOM 366 CG LEU A 25 -3.545 -0.998 -0.123 1.00 0.00 C ATOM 367 CD1 LEU A 25 -2.401 -1.706 0.586 1.00 0.00 C ATOM 368 CD2 LEU A 25 -3.908 -1.725 -1.410 1.00 0.00 C ATOM 0 H LEU A 25 -6.696 -0.015 2.054 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.008 -0.536 2.776 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.030 -1.896 1.128 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.603 -0.517 0.212 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.219 0.010 -0.378 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.543 -1.771 -0.083 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.123 -1.145 1.478 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.716 -2.710 0.872 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.029 -1.790 -2.051 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -4.260 -2.729 -1.174 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.695 -1.177 -1.928 1.00 0.00 H new ATOM 380 N GLN A 26 -4.543 2.148 0.915 1.00 0.00 N ATOM 381 CA GLN A 26 -3.954 3.412 0.490 1.00 0.00 C ATOM 382 C GLN A 26 -3.267 4.113 1.658 1.00 0.00 C ATOM 383 O GLN A 26 -2.125 4.557 1.544 1.00 0.00 O ATOM 384 CB GLN A 26 -5.027 4.324 -0.108 1.00 0.00 C ATOM 385 CG GLN A 26 -5.654 3.773 -1.378 1.00 0.00 C ATOM 386 CD GLN A 26 -6.750 4.668 -1.923 1.00 0.00 C ATOM 387 OE1 GLN A 26 -7.891 4.623 -1.461 1.00 0.00 O ATOM 388 NE2 GLN A 26 -6.410 5.487 -2.911 1.00 0.00 N ATOM 0 H GLN A 26 -5.502 2.001 0.599 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.205 3.196 -0.272 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.810 4.485 0.633 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.586 5.297 -0.323 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -4.881 3.649 -2.136 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -6.065 2.784 -1.176 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.453 5.491 -3.263 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.106 6.112 -3.318 1.00 0.00 H new ATOM 397 N ALA A 27 -3.972 4.209 2.781 1.00 0.00 N ATOM 398 CA ALA A 27 -3.430 4.854 3.970 1.00 0.00 C ATOM 399 C ALA A 27 -2.191 4.122 4.475 1.00 0.00 C ATOM 400 O ALA A 27 -1.227 4.747 4.918 1.00 0.00 O ATOM 401 CB ALA A 27 -4.488 4.922 5.062 1.00 0.00 C ATOM 0 H ALA A 27 -4.920 3.848 2.892 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.136 5.868 3.701 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -4.070 5.406 5.944 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -5.343 5.495 4.705 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.810 3.913 5.320 1.00 0.00 H new ATOM 407 N HIS A 28 -2.225 2.795 4.408 1.00 0.00 N ATOM 408 CA HIS A 28 -1.104 1.978 4.859 1.00 0.00 C ATOM 409 C HIS A 28 0.162 2.313 4.075 1.00 0.00 C ATOM 410 O HIS A 28 1.227 2.525 4.657 1.00 0.00 O ATOM 411 CB HIS A 28 -1.434 0.493 4.707 1.00 0.00 C ATOM 412 CG HIS A 28 -0.228 -0.372 4.508 1.00 0.00 C ATOM 413 ND1 HIS A 28 0.580 -0.787 5.545 1.00 0.00 N ATOM 414 CD2 HIS A 28 0.306 -0.901 3.382 1.00 0.00 C ATOM 415 CE1 HIS A 28 1.559 -1.533 5.066 1.00 0.00 C ATOM 416 NE2 HIS A 28 1.416 -1.618 3.756 1.00 0.00 N ATOM 0 H HIS A 28 -3.016 2.263 4.046 1.00 0.00 H new ATOM 0 HA HIS A 28 -0.927 2.197 5.912 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -1.970 0.156 5.594 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -2.107 0.364 3.860 1.00 0.00 H new ATOM 0 HD1 HIS A 28 0.443 -0.554 6.529 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -0.071 -0.781 2.377 1.00 0.00 H new ATOM 0 HE1 HIS A 28 2.343 -1.995 5.647 1.00 0.00 H new ATOM 424 N LEU A 29 0.039 2.357 2.753 1.00 0.00 N ATOM 425 CA LEU A 29 1.174 2.664 1.890 1.00 0.00 C ATOM 426 C LEU A 29 1.989 3.823 2.454 1.00 0.00 C ATOM 427 O LEU A 29 3.172 3.971 2.146 1.00 0.00 O ATOM 428 CB LEU A 29 0.689 3.006 0.480 1.00 0.00 C ATOM 429 CG LEU A 29 -0.366 2.071 -0.112 1.00 0.00 C ATOM 430 CD1 LEU A 29 -0.738 2.509 -1.520 1.00 0.00 C ATOM 431 CD2 LEU A 29 0.135 0.634 -0.114 1.00 0.00 C ATOM 0 H LEU A 29 -0.835 2.184 2.256 1.00 0.00 H new ATOM 0 HA LEU A 29 1.813 1.782 1.845 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.283 4.018 0.492 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.551 3.017 -0.187 1.00 0.00 H new ATOM 0 HG LEU A 29 -1.259 2.123 0.511 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -1.490 1.832 -1.925 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -1.140 3.522 -1.492 1.00 0.00 H new ATOM 0 HD13 LEU A 29 0.149 2.488 -2.154 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -0.629 -0.017 -0.539 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.043 0.566 -0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.350 0.322 0.908 1.00 0.00 H new ATOM 443 N ARG A 30 1.350 4.641 3.284 1.00 0.00 N ATOM 444 CA ARG A 30 2.016 5.786 3.892 1.00 0.00 C ATOM 445 C ARG A 30 3.320 5.363 4.563 1.00 0.00 C ATOM 446 O ARG A 30 4.332 6.058 4.467 1.00 0.00 O ATOM 447 CB ARG A 30 1.097 6.453 4.917 1.00 0.00 C ATOM 448 CG ARG A 30 -0.069 7.203 4.291 1.00 0.00 C ATOM 449 CD ARG A 30 -0.940 7.861 5.350 1.00 0.00 C ATOM 450 NE ARG A 30 -1.836 8.862 4.777 1.00 0.00 N ATOM 451 CZ ARG A 30 -2.348 9.873 5.470 1.00 0.00 C ATOM 452 NH1 ARG A 30 -2.053 10.016 6.755 1.00 0.00 N ATOM 453 NH2 ARG A 30 -3.155 10.743 4.878 1.00 0.00 N ATOM 0 H ARG A 30 0.372 4.532 3.551 1.00 0.00 H new ATOM 0 HA ARG A 30 2.248 6.501 3.102 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.708 5.692 5.593 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.682 7.147 5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.310 7.962 3.607 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.671 6.513 3.700 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.528 7.098 5.861 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.305 8.331 6.101 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.082 8.780 3.791 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.432 9.349 7.213 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.447 10.793 7.285 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.383 10.636 3.890 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.548 11.519 5.411 1.00 0.00 H new ATOM 467 N ILE A 31 3.287 4.222 5.241 1.00 0.00 N ATOM 468 CA ILE A 31 4.466 3.707 5.927 1.00 0.00 C ATOM 469 C ILE A 31 5.480 3.149 4.934 1.00 0.00 C ATOM 470 O ILE A 31 6.675 3.083 5.222 1.00 0.00 O ATOM 471 CB ILE A 31 4.093 2.604 6.936 1.00 0.00 C ATOM 472 CG1 ILE A 31 3.581 1.363 6.203 1.00 0.00 C ATOM 473 CG2 ILE A 31 3.049 3.116 7.918 1.00 0.00 C ATOM 474 CD1 ILE A 31 3.866 0.069 6.933 1.00 0.00 C ATOM 0 H ILE A 31 2.457 3.636 5.331 1.00 0.00 H new ATOM 0 HA ILE A 31 4.910 4.545 6.464 1.00 0.00 H new ATOM 0 HB ILE A 31 4.986 2.328 7.497 1.00 0.00 H new ATOM 0 HG12 ILE A 31 2.505 1.457 6.054 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.038 1.321 5.214 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.796 2.326 8.625 1.00 0.00 H new ATOM 0 HG22 ILE A 31 3.449 3.973 8.460 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.154 3.417 7.374 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.475 -0.768 6.355 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.942 -0.048 7.059 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.386 0.090 7.912 1.00 0.00 H new ATOM 486 N HIS A 32 4.995 2.750 3.762 1.00 0.00 N ATOM 487 CA HIS A 32 5.860 2.201 2.724 1.00 0.00 C ATOM 488 C HIS A 32 6.681 3.302 2.062 1.00 0.00 C ATOM 489 O HIS A 32 7.870 3.128 1.791 1.00 0.00 O ATOM 490 CB HIS A 32 5.026 1.467 1.673 1.00 0.00 C ATOM 491 CG HIS A 32 4.820 0.016 1.977 1.00 0.00 C ATOM 492 ND1 HIS A 32 5.859 -0.858 2.220 1.00 0.00 N ATOM 493 CD2 HIS A 32 3.685 -0.715 2.080 1.00 0.00 C ATOM 494 CE1 HIS A 32 5.372 -2.063 2.457 1.00 0.00 C ATOM 495 NE2 HIS A 32 4.055 -2.003 2.379 1.00 0.00 N ATOM 0 H HIS A 32 4.008 2.797 3.508 1.00 0.00 H new ATOM 0 HA HIS A 32 6.545 1.494 3.192 1.00 0.00 H new ATOM 0 HB2 HIS A 32 4.054 1.953 1.588 1.00 0.00 H new ATOM 0 HB3 HIS A 32 5.515 1.561 0.703 1.00 0.00 H new ATOM 0 HD2 HIS A 32 2.676 -0.352 1.951 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.952 -2.947 2.677 1.00 0.00 H new ATOM 0 HE2 HIS A 32 3.417 -2.786 2.518 1.00 0.00 H new