USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 176 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 15 CYS SG : rot 159:sc= 0.0472 USER MOD Set 1.2: A 18 CYS SG : rot -125:sc= -1.17 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.875 K(o=-2,f=-4.9) USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= -0.522 (180deg=-1.17) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.104 USER MOD Single : A 16 LYS NZ :NH3+ -132:sc= -1.43! (180deg=-3.95!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc=-0.000486 K(o=-0.00049,f=-0.87) USER MOD Single : A 27 HIS : no HD1:sc= -0.065 X(o=-0.065,f=-0.0073) USER MOD Single : A 29 ASN :FLIP amide:sc= -1.44 F(o=-2.2,f=-1.4) USER MOD Single : A 30 GLN : amide:sc= -0.056 K(o=-0.056,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.366 13.048 0.877 1.00 0.00 N ATOM 107 CA LYS A 11 -1.742 11.972 1.637 1.00 0.00 C ATOM 108 C LYS A 11 -0.922 11.066 0.725 1.00 0.00 C ATOM 109 O LYS A 11 -1.143 10.998 -0.484 1.00 0.00 O ATOM 110 CB LYS A 11 -2.808 11.151 2.366 1.00 0.00 C ATOM 111 CG LYS A 11 -3.318 11.807 3.637 1.00 0.00 C ATOM 112 CD LYS A 11 -4.732 11.359 3.967 1.00 0.00 C ATOM 113 CE LYS A 11 -5.769 12.268 3.324 1.00 0.00 C ATOM 114 NZ LYS A 11 -5.898 12.015 1.862 1.00 0.00 N ATOM 0 HA LYS A 11 -1.072 12.420 2.371 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.648 10.982 1.692 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.395 10.173 2.613 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.655 11.561 4.466 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.296 12.891 3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.880 10.335 3.623 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.871 11.355 5.048 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.735 12.115 3.806 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.492 13.309 3.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.803 12.398 1.522 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.115 12.479 1.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.867 10.991 1.683 1.00 0.00 H new ATOM 128 N PRO A 12 0.048 10.351 1.316 1.00 0.00 N ATOM 129 CA PRO A 12 0.919 9.435 0.575 1.00 0.00 C ATOM 130 C PRO A 12 0.174 8.199 0.081 1.00 0.00 C ATOM 131 O PRO A 12 -0.381 8.195 -1.018 1.00 0.00 O ATOM 132 CB PRO A 12 1.981 9.043 1.606 1.00 0.00 C ATOM 133 CG PRO A 12 1.313 9.227 2.925 1.00 0.00 C ATOM 134 CD PRO A 12 0.368 10.383 2.753 1.00 0.00 C ATOM 0 HA PRO A 12 1.328 9.898 -0.323 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.306 8.012 1.467 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.868 9.671 1.520 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.777 8.325 3.220 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.044 9.433 3.707 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.525 10.266 3.366 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.831 11.327 3.041 1.00 0.00 H new ATOM 142 N TYR A 13 0.166 7.153 0.899 1.00 0.00 N ATOM 143 CA TYR A 13 -0.509 5.910 0.544 1.00 0.00 C ATOM 144 C TYR A 13 -1.616 5.587 1.543 1.00 0.00 C ATOM 145 O TYR A 13 -1.751 6.250 2.571 1.00 0.00 O ATOM 146 CB TYR A 13 0.495 4.757 0.489 1.00 0.00 C ATOM 147 CG TYR A 13 1.535 4.912 -0.598 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.667 5.692 -0.398 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.385 4.277 -1.825 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.619 5.837 -1.388 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.333 4.415 -2.820 1.00 0.00 C ATOM 152 CZ TYR A 13 3.448 5.196 -2.597 1.00 0.00 C ATOM 153 OH TYR A 13 4.395 5.336 -3.586 1.00 0.00 O ATOM 0 H TYR A 13 0.619 7.141 1.813 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.958 6.039 -0.441 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.998 4.678 1.453 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.045 3.823 0.333 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.805 6.194 0.548 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.513 3.666 -2.003 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.492 6.449 -1.216 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.202 3.914 -3.768 1.00 0.00 H new ATOM 0 HH TYR A 13 4.124 4.820 -4.374 1.00 0.00 H new ATOM 163 N GLU A 14 -2.406 4.564 1.232 1.00 0.00 N ATOM 164 CA GLU A 14 -3.501 4.153 2.101 1.00 0.00 C ATOM 165 C GLU A 14 -3.790 2.662 1.946 1.00 0.00 C ATOM 166 O GLU A 14 -4.279 2.218 0.907 1.00 0.00 O ATOM 167 CB GLU A 14 -4.761 4.963 1.789 1.00 0.00 C ATOM 168 CG GLU A 14 -4.591 6.458 1.998 1.00 0.00 C ATOM 169 CD GLU A 14 -5.842 7.242 1.649 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.856 7.088 2.362 1.00 0.00 O ATOM 171 OE2 GLU A 14 -5.806 8.008 0.664 1.00 0.00 O ATOM 0 H GLU A 14 -2.308 4.005 0.384 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.202 4.342 3.132 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.053 4.780 0.755 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -5.577 4.607 2.419 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -4.326 6.648 3.038 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.761 6.814 1.388 1.00 0.00 H new ATOM 178 N CYS A 15 -3.482 1.894 2.985 1.00 0.00 N ATOM 179 CA CYS A 15 -3.706 0.454 2.966 1.00 0.00 C ATOM 180 C CYS A 15 -5.192 0.137 2.823 1.00 0.00 C ATOM 181 O CYS A 15 -6.042 0.817 3.398 1.00 0.00 O ATOM 182 CB CYS A 15 -3.157 -0.186 4.243 1.00 0.00 C ATOM 183 SG CYS A 15 -2.583 -1.901 4.027 1.00 0.00 S ATOM 0 H CYS A 15 -3.076 2.246 3.852 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.180 0.041 2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.329 0.419 4.613 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.933 -0.167 5.009 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.749 -2.202 4.977 1.00 0.00 H new ATOM 188 N LYS A 16 -5.498 -0.901 2.052 1.00 0.00 N ATOM 189 CA LYS A 16 -6.880 -1.312 1.833 1.00 0.00 C ATOM 190 C LYS A 16 -7.320 -2.324 2.886 1.00 0.00 C ATOM 191 O LYS A 16 -8.352 -2.978 2.737 1.00 0.00 O ATOM 192 CB LYS A 16 -7.040 -1.912 0.435 1.00 0.00 C ATOM 193 CG LYS A 16 -8.454 -1.813 -0.112 1.00 0.00 C ATOM 194 CD LYS A 16 -8.662 -0.525 -0.889 1.00 0.00 C ATOM 195 CE LYS A 16 -8.964 0.643 0.038 1.00 0.00 C ATOM 196 NZ LYS A 16 -7.723 1.345 0.467 1.00 0.00 N ATOM 0 H LYS A 16 -4.807 -1.474 1.568 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.513 -0.429 1.917 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.359 -1.405 -0.249 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.743 -2.960 0.463 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.655 -2.666 -0.760 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -9.168 -1.862 0.711 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.770 -0.304 -1.475 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -9.483 -0.653 -1.594 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.623 1.348 -0.469 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.499 0.281 0.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -7.741 1.484 1.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.894 0.773 0.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.666 2.270 -0.006 1.00 0.00 H new ATOM 210 N GLU A 17 -6.531 -2.447 3.949 1.00 0.00 N ATOM 211 CA GLU A 17 -6.841 -3.380 5.026 1.00 0.00 C ATOM 212 C GLU A 17 -6.879 -2.663 6.372 1.00 0.00 C ATOM 213 O GLU A 17 -7.934 -2.543 6.995 1.00 0.00 O ATOM 214 CB GLU A 17 -5.809 -4.509 5.065 1.00 0.00 C ATOM 215 CG GLU A 17 -5.824 -5.302 6.361 1.00 0.00 C ATOM 216 CD GLU A 17 -7.022 -6.225 6.467 1.00 0.00 C ATOM 217 OE1 GLU A 17 -8.163 -5.718 6.465 1.00 0.00 O ATOM 218 OE2 GLU A 17 -6.818 -7.454 6.553 1.00 0.00 O ATOM 0 H GLU A 17 -5.673 -1.913 4.087 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.826 -3.805 4.833 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.993 -5.187 4.232 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.815 -4.087 4.919 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.909 -5.891 6.433 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.826 -4.612 7.205 1.00 0.00 H new ATOM 225 N CYS A 18 -5.719 -2.189 6.816 1.00 0.00 N ATOM 226 CA CYS A 18 -5.617 -1.485 8.088 1.00 0.00 C ATOM 227 C CYS A 18 -5.885 0.006 7.908 1.00 0.00 C ATOM 228 O CYS A 18 -6.019 0.746 8.883 1.00 0.00 O ATOM 229 CB CYS A 18 -4.231 -1.695 8.702 1.00 0.00 C ATOM 230 SG CYS A 18 -2.881 -0.889 7.782 1.00 0.00 S ATOM 0 H CYS A 18 -4.836 -2.280 6.313 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.371 -1.893 8.761 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.237 -1.316 9.724 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.029 -2.765 8.760 1.00 0.00 H new ATOM 0 HG CYS A 18 -1.974 -1.770 7.482 1.00 0.00 H new ATOM 235 N ARG A 19 -5.961 0.441 6.654 1.00 0.00 N ATOM 236 CA ARG A 19 -6.212 1.843 6.346 1.00 0.00 C ATOM 237 C ARG A 19 -5.157 2.738 6.989 1.00 0.00 C ATOM 238 O ARG A 19 -5.470 3.809 7.510 1.00 0.00 O ATOM 239 CB ARG A 19 -7.606 2.252 6.827 1.00 0.00 C ATOM 240 CG ARG A 19 -8.733 1.675 5.987 1.00 0.00 C ATOM 241 CD ARG A 19 -9.153 0.301 6.488 1.00 0.00 C ATOM 242 NE ARG A 19 -10.471 -0.084 5.989 1.00 0.00 N ATOM 243 CZ ARG A 19 -11.247 -0.984 6.582 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.840 -1.588 7.690 1.00 0.00 N ATOM 245 NH2 ARG A 19 -12.433 -1.281 6.067 1.00 0.00 N ATOM 0 H ARG A 19 -5.852 -0.158 5.835 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.158 1.967 5.264 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.733 1.931 7.861 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.679 3.340 6.820 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.589 2.350 6.011 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.413 1.603 4.947 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.417 -0.439 6.176 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.164 0.300 7.578 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.814 0.363 5.139 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.929 -1.362 8.089 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.438 -2.279 8.143 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -12.749 -0.818 5.215 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.028 -1.972 6.523 1.00 0.00 H new ATOM 259 N LYS A 20 -3.906 2.292 6.949 1.00 0.00 N ATOM 260 CA LYS A 20 -2.804 3.052 7.527 1.00 0.00 C ATOM 261 C LYS A 20 -1.961 3.703 6.435 1.00 0.00 C ATOM 262 O LYS A 20 -1.524 3.040 5.494 1.00 0.00 O ATOM 263 CB LYS A 20 -1.926 2.141 8.389 1.00 0.00 C ATOM 264 CG LYS A 20 -1.097 2.891 9.417 1.00 0.00 C ATOM 265 CD LYS A 20 -0.327 1.937 10.315 1.00 0.00 C ATOM 266 CE LYS A 20 0.826 2.640 11.016 1.00 0.00 C ATOM 267 NZ LYS A 20 0.390 3.296 12.280 1.00 0.00 N ATOM 0 H LYS A 20 -3.630 1.408 6.522 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.226 3.838 8.153 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.561 1.419 8.903 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.259 1.574 7.740 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.399 3.556 8.908 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.749 3.518 10.025 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.001 1.511 11.058 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.058 1.108 9.722 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.613 1.918 11.234 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.255 3.387 10.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.204 3.764 12.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.343 4.003 12.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.004 2.580 12.927 1.00 0.00 H new ATOM 281 N THR A 21 -1.734 5.007 6.567 1.00 0.00 N ATOM 282 CA THR A 21 -0.943 5.747 5.593 1.00 0.00 C ATOM 283 C THR A 21 0.549 5.573 5.849 1.00 0.00 C ATOM 284 O THR A 21 0.962 5.203 6.949 1.00 0.00 O ATOM 285 CB THR A 21 -1.284 7.249 5.618 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.990 7.797 6.907 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.752 7.477 5.288 1.00 0.00 C ATOM 0 H THR A 21 -2.087 5.572 7.340 1.00 0.00 H new ATOM 0 HA THR A 21 -1.190 5.341 4.612 1.00 0.00 H new ATOM 0 HB THR A 21 -0.676 7.749 4.864 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.208 8.752 6.914 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.969 8.545 5.312 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.966 7.085 4.294 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.374 6.964 6.022 1.00 0.00 H new ATOM 295 N PHE A 22 1.356 5.840 4.827 1.00 0.00 N ATOM 296 CA PHE A 22 2.804 5.712 4.942 1.00 0.00 C ATOM 297 C PHE A 22 3.509 6.879 4.256 1.00 0.00 C ATOM 298 O PHE A 22 3.456 7.018 3.034 1.00 0.00 O ATOM 299 CB PHE A 22 3.270 4.389 4.330 1.00 0.00 C ATOM 300 CG PHE A 22 2.798 3.180 5.086 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.458 2.828 5.088 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.694 2.397 5.795 1.00 0.00 C ATOM 303 CE1 PHE A 22 1.021 1.715 5.783 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.263 1.284 6.491 1.00 0.00 C ATOM 305 CZ PHE A 22 1.924 0.943 6.486 1.00 0.00 C ATOM 0 H PHE A 22 1.031 6.146 3.910 1.00 0.00 H new ATOM 0 HA PHE A 22 3.062 5.726 6.001 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.912 4.327 3.302 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.359 4.380 4.290 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.747 3.429 4.541 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.742 2.660 5.804 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.026 1.450 5.776 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.972 0.681 7.039 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.585 0.074 7.031 1.00 0.00 H new ATOM 315 N ILE A 23 4.167 7.715 5.052 1.00 0.00 N ATOM 316 CA ILE A 23 4.883 8.869 4.523 1.00 0.00 C ATOM 317 C ILE A 23 5.809 8.465 3.380 1.00 0.00 C ATOM 318 O ILE A 23 5.949 9.191 2.397 1.00 0.00 O ATOM 319 CB ILE A 23 5.712 9.568 5.617 1.00 0.00 C ATOM 320 CG1 ILE A 23 4.805 10.020 6.763 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.468 10.752 5.034 1.00 0.00 C ATOM 322 CD1 ILE A 23 3.776 11.050 6.350 1.00 0.00 C ATOM 0 H ILE A 23 4.219 7.615 6.066 1.00 0.00 H new ATOM 0 HA ILE A 23 4.130 9.563 4.150 1.00 0.00 H new ATOM 0 HB ILE A 23 6.438 8.858 6.012 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.292 9.151 7.174 1.00 0.00 H new ATOM 0 HG13 ILE A 23 5.421 10.434 7.561 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.049 11.235 5.820 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.139 10.404 4.248 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.759 11.466 4.616 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.169 11.324 7.213 1.00 0.00 H new ATOM 0 HD12 ILE A 23 4.282 11.936 5.966 1.00 0.00 H new ATOM 0 HD13 ILE A 23 3.135 10.633 5.573 1.00 0.00 H new ATOM 334 N GLN A 24 6.436 7.301 3.518 1.00 0.00 N ATOM 335 CA GLN A 24 7.347 6.800 2.496 1.00 0.00 C ATOM 336 C GLN A 24 6.858 5.469 1.935 1.00 0.00 C ATOM 337 O GLN A 24 6.110 4.744 2.593 1.00 0.00 O ATOM 338 CB GLN A 24 8.754 6.637 3.073 1.00 0.00 C ATOM 339 CG GLN A 24 9.580 7.912 3.032 1.00 0.00 C ATOM 340 CD GLN A 24 11.063 7.653 3.210 1.00 0.00 C ATOM 341 OE1 GLN A 24 11.476 6.541 3.539 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.875 8.682 2.992 1.00 0.00 N ATOM 0 H GLN A 24 6.330 6.688 4.326 1.00 0.00 H new ATOM 0 HA GLN A 24 7.376 7.527 1.684 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.677 6.297 4.106 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.277 5.857 2.519 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.415 8.417 2.080 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.237 8.588 3.815 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.490 9.587 2.721 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.883 8.567 3.096 1.00 0.00 H new ATOM 351 N ILE A 25 7.283 5.153 0.716 1.00 0.00 N ATOM 352 CA ILE A 25 6.888 3.909 0.068 1.00 0.00 C ATOM 353 C ILE A 25 7.571 2.710 0.717 1.00 0.00 C ATOM 354 O ILE A 25 6.959 1.659 0.902 1.00 0.00 O ATOM 355 CB ILE A 25 7.225 3.926 -1.435 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.850 2.589 -2.079 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.703 4.223 -1.643 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.358 2.347 -2.141 1.00 0.00 C ATOM 0 H ILE A 25 7.901 5.742 0.158 1.00 0.00 H new ATOM 0 HA ILE A 25 5.809 3.819 0.189 1.00 0.00 H new ATOM 0 HB ILE A 25 6.644 4.715 -1.914 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.258 2.554 -3.089 1.00 0.00 H new ATOM 0 HG13 ILE A 25 7.318 1.780 -1.518 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.926 4.232 -2.710 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.942 5.196 -1.214 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.301 3.454 -1.154 1.00 0.00 H new ATOM 0 HD11 ILE A 25 5.165 1.382 -2.609 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.947 2.350 -1.132 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.886 3.135 -2.727 1.00 0.00 H new ATOM 370 N GLY A 26 8.844 2.876 1.064 1.00 0.00 N ATOM 371 CA GLY A 26 9.588 1.800 1.692 1.00 0.00 C ATOM 372 C GLY A 26 8.884 1.242 2.912 1.00 0.00 C ATOM 373 O GLY A 26 8.695 0.031 3.029 1.00 0.00 O ATOM 0 H GLY A 26 9.373 3.736 0.921 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.743 1.000 0.969 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.574 2.165 1.981 1.00 0.00 H new ATOM 377 N HIS A 27 8.495 2.127 3.825 1.00 0.00 N ATOM 378 CA HIS A 27 7.809 1.715 5.045 1.00 0.00 C ATOM 379 C HIS A 27 6.578 0.874 4.717 1.00 0.00 C ATOM 380 O HIS A 27 6.253 -0.073 5.434 1.00 0.00 O ATOM 381 CB HIS A 27 7.400 2.940 5.863 1.00 0.00 C ATOM 382 CG HIS A 27 8.521 3.524 6.667 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.657 4.876 6.898 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.561 2.930 7.298 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.733 5.089 7.634 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.300 3.924 7.891 1.00 0.00 N ATOM 0 H HIS A 27 8.643 3.133 3.743 1.00 0.00 H new ATOM 0 HA HIS A 27 8.497 1.108 5.633 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.011 3.703 5.189 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.587 2.663 6.535 1.00 0.00 H new ATOM 0 HD2 HIS A 27 9.771 1.871 7.329 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.089 6.052 7.969 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.148 3.785 8.440 1.00 0.00 H new ATOM 394 N LEU A 28 5.898 1.227 3.632 1.00 0.00 N ATOM 395 CA LEU A 28 4.703 0.505 3.210 1.00 0.00 C ATOM 396 C LEU A 28 5.071 -0.821 2.553 1.00 0.00 C ATOM 397 O LEU A 28 4.415 -1.838 2.774 1.00 0.00 O ATOM 398 CB LEU A 28 3.884 1.358 2.240 1.00 0.00 C ATOM 399 CG LEU A 28 2.657 0.683 1.624 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.704 0.213 2.711 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.951 1.632 0.667 1.00 0.00 C ATOM 0 H LEU A 28 6.154 2.009 3.029 1.00 0.00 H new ATOM 0 HA LEU A 28 4.103 0.296 4.096 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.555 2.255 2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.539 1.684 1.432 1.00 0.00 H new ATOM 0 HG LEU A 28 2.990 -0.188 1.060 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.837 -0.264 2.254 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.213 -0.502 3.357 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.377 1.068 3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.081 1.135 0.238 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.631 2.523 1.208 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.635 1.919 -0.132 1.00 0.00 H new ATOM 413 N ASN A 29 6.127 -0.803 1.745 1.00 0.00 N ATOM 414 CA ASN A 29 6.584 -2.004 1.057 1.00 0.00 C ATOM 415 C ASN A 29 6.732 -3.167 2.033 1.00 0.00 C ATOM 416 O ASN A 29 6.254 -4.271 1.775 1.00 0.00 O ATOM 417 CB ASN A 29 7.917 -1.739 0.355 1.00 0.00 C ATOM 418 CG ASN A 29 7.740 -1.036 -0.977 1.00 0.00 C ATOM 419 OD1 ASN A 29 8.645 -0.114 -1.283 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.802 -1.320 -1.721 1.00 0.00 N flip ATOM 0 H ASN A 29 6.682 0.031 1.551 1.00 0.00 H new ATOM 0 HA ASN A 29 5.836 -2.272 0.311 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.551 -1.132 1.002 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.436 -2.685 0.197 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.130 -2.036 -1.444 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.696 -0.840 -2.615 1.00 0.00 H new ATOM 427 N GLN A 30 7.398 -2.910 3.154 1.00 0.00 N ATOM 428 CA GLN A 30 7.610 -3.936 4.169 1.00 0.00 C ATOM 429 C GLN A 30 6.313 -4.244 4.910 1.00 0.00 C ATOM 430 O GLN A 30 6.058 -5.389 5.287 1.00 0.00 O ATOM 431 CB GLN A 30 8.684 -3.488 5.162 1.00 0.00 C ATOM 432 CG GLN A 30 10.051 -3.288 4.529 1.00 0.00 C ATOM 433 CD GLN A 30 10.910 -2.301 5.294 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.441 -1.237 5.700 1.00 0.00 O ATOM 435 NE2 GLN A 30 12.176 -2.648 5.496 1.00 0.00 N ATOM 0 H GLN A 30 7.800 -2.001 3.383 1.00 0.00 H new ATOM 0 HA GLN A 30 7.946 -4.844 3.667 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.369 -2.555 5.629 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.765 -4.230 5.956 1.00 0.00 H new ATOM 0 HG2 GLN A 30 10.566 -4.247 4.476 1.00 0.00 H new ATOM 0 HG3 GLN A 30 9.925 -2.937 3.505 1.00 0.00 H new ATOM 0 HE21 GLN A 30 12.523 -3.539 5.142 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.801 -2.023 6.005 1.00 0.00 H new ATOM 444 N HIS A 31 5.495 -3.216 5.115 1.00 0.00 N ATOM 445 CA HIS A 31 4.224 -3.378 5.811 1.00 0.00 C ATOM 446 C HIS A 31 3.421 -4.531 5.216 1.00 0.00 C ATOM 447 O HIS A 31 2.940 -5.404 5.938 1.00 0.00 O ATOM 448 CB HIS A 31 3.410 -2.085 5.738 1.00 0.00 C ATOM 449 CG HIS A 31 2.043 -2.203 6.337 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.814 -2.203 7.696 1.00 0.00 N ATOM 451 CD2 HIS A 31 0.828 -2.324 5.752 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.518 -2.320 7.922 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.103 -2.395 6.759 1.00 0.00 N ATOM 0 H HIS A 31 5.690 -2.263 4.809 1.00 0.00 H new ATOM 0 HA HIS A 31 4.437 -3.607 6.855 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.955 -1.293 6.251 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.316 -1.783 4.695 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.533 -2.125 8.415 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.628 -2.358 4.691 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.046 -2.349 8.893 1.00 0.00 H new