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 142:sc= 0.625 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -5.07! USER MOD Set 1.3: A 20 LYS NZ :NH3+ -168:sc= 0 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HE2:sc= -4.04! K(o=-8.5!,f=-10) USER MOD Single : A 11 LYS NZ :NH3+ 162:sc= -0.0111 (180deg=-0.2) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.206 USER MOD Single : A 16 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 X(o=0,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.048 X(o=-0.048,f=-0.34) USER MOD Single : A 29 ASN :FLIP amide:sc= -0.669 F(o=-1.2,f=-0.67) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 106 N LYS A 11 -2.657 13.163 1.552 1.00 0.00 N ATOM 107 CA LYS A 11 -2.105 11.945 2.133 1.00 0.00 C ATOM 108 C LYS A 11 -1.212 11.220 1.130 1.00 0.00 C ATOM 109 O LYS A 11 -1.496 11.170 -0.067 1.00 0.00 O ATOM 110 CB LYS A 11 -3.232 11.017 2.591 1.00 0.00 C ATOM 111 CG LYS A 11 -4.113 10.523 1.456 1.00 0.00 C ATOM 112 CD LYS A 11 -5.430 9.970 1.973 1.00 0.00 C ATOM 113 CE LYS A 11 -6.414 11.084 2.298 1.00 0.00 C ATOM 114 NZ LYS A 11 -6.916 11.756 1.068 1.00 0.00 N ATOM 0 HA LYS A 11 -1.501 12.226 2.996 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.798 10.158 3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.851 11.543 3.318 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.308 11.341 0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.587 9.750 0.896 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.865 9.306 1.226 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.249 9.371 2.866 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.255 10.674 2.857 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.931 11.819 2.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.786 12.282 1.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.194 12.415 0.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.120 11.041 0.340 1.00 0.00 H new ATOM 128 N PRO A 12 -0.108 10.644 1.627 1.00 0.00 N ATOM 129 CA PRO A 12 0.847 9.910 0.792 1.00 0.00 C ATOM 130 C PRO A 12 0.274 8.595 0.276 1.00 0.00 C ATOM 131 O PRO A 12 -0.346 8.551 -0.787 1.00 0.00 O ATOM 132 CB PRO A 12 2.019 9.648 1.740 1.00 0.00 C ATOM 133 CG PRO A 12 1.416 9.666 3.102 1.00 0.00 C ATOM 134 CD PRO A 12 0.293 10.664 3.044 1.00 0.00 C ATOM 0 HA PRO A 12 1.122 10.470 -0.102 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.492 8.689 1.529 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.789 10.412 1.638 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.047 8.678 3.378 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.154 9.952 3.852 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.531 10.380 3.699 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.620 11.656 3.355 1.00 0.00 H new ATOM 142 N TYR A 13 0.486 7.525 1.034 1.00 0.00 N ATOM 143 CA TYR A 13 -0.007 6.207 0.651 1.00 0.00 C ATOM 144 C TYR A 13 -1.184 5.791 1.528 1.00 0.00 C ATOM 145 O TYR A 13 -1.659 6.567 2.358 1.00 0.00 O ATOM 146 CB TYR A 13 1.112 5.170 0.755 1.00 0.00 C ATOM 147 CG TYR A 13 2.136 5.272 -0.352 1.00 0.00 C ATOM 148 CD1 TYR A 13 3.027 6.337 -0.406 1.00 0.00 C ATOM 149 CD2 TYR A 13 2.214 4.303 -1.345 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.964 6.434 -1.417 1.00 0.00 C ATOM 151 CE2 TYR A 13 3.148 4.391 -2.358 1.00 0.00 C ATOM 152 CZ TYR A 13 4.021 5.459 -2.390 1.00 0.00 C ATOM 153 OH TYR A 13 4.954 5.551 -3.398 1.00 0.00 O ATOM 0 H TYR A 13 0.996 7.544 1.917 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.348 6.261 -0.383 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.615 5.285 1.715 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.674 4.172 0.742 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.986 7.102 0.355 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.532 3.466 -1.324 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.648 7.269 -1.445 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.195 3.628 -3.121 1.00 0.00 H new ATOM 0 HH TYR A 13 4.861 4.784 -4.001 1.00 0.00 H new ATOM 163 N GLU A 14 -1.650 4.560 1.338 1.00 0.00 N ATOM 164 CA GLU A 14 -2.771 4.040 2.111 1.00 0.00 C ATOM 165 C GLU A 14 -2.908 2.532 1.924 1.00 0.00 C ATOM 166 O GLU A 14 -3.077 2.046 0.805 1.00 0.00 O ATOM 167 CB GLU A 14 -4.070 4.736 1.699 1.00 0.00 C ATOM 168 CG GLU A 14 -4.217 4.910 0.197 1.00 0.00 C ATOM 169 CD GLU A 14 -5.629 5.284 -0.212 1.00 0.00 C ATOM 170 OE1 GLU A 14 -5.983 6.476 -0.098 1.00 0.00 O ATOM 171 OE2 GLU A 14 -6.379 4.385 -0.645 1.00 0.00 O ATOM 0 H GLU A 14 -1.268 3.905 0.656 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.577 4.242 3.164 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.916 4.160 2.074 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.115 5.715 2.176 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.527 5.682 -0.145 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.932 3.984 -0.302 1.00 0.00 H new ATOM 178 N CYS A 15 -2.833 1.796 3.028 1.00 0.00 N ATOM 179 CA CYS A 15 -2.948 0.343 2.987 1.00 0.00 C ATOM 180 C CYS A 15 -4.253 -0.082 2.321 1.00 0.00 C ATOM 181 O CYS A 15 -5.027 0.755 1.857 1.00 0.00 O ATOM 182 CB CYS A 15 -2.873 -0.235 4.402 1.00 0.00 C ATOM 183 SG CYS A 15 -2.140 -1.901 4.487 1.00 0.00 S ATOM 0 H CYS A 15 -2.693 2.182 3.962 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.117 -0.045 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.289 0.440 5.028 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.878 -0.270 4.822 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.398 -1.995 5.551 1.00 0.00 H new ATOM 188 N LYS A 16 -4.491 -1.388 2.278 1.00 0.00 N ATOM 189 CA LYS A 16 -5.703 -1.926 1.671 1.00 0.00 C ATOM 190 C LYS A 16 -6.686 -2.393 2.740 1.00 0.00 C ATOM 191 O LYS A 16 -7.899 -2.366 2.534 1.00 0.00 O ATOM 192 CB LYS A 16 -5.357 -3.089 0.738 1.00 0.00 C ATOM 193 CG LYS A 16 -4.498 -2.684 -0.447 1.00 0.00 C ATOM 194 CD LYS A 16 -5.256 -1.775 -1.401 1.00 0.00 C ATOM 195 CE LYS A 16 -4.347 -1.229 -2.491 1.00 0.00 C ATOM 196 NZ LYS A 16 -4.264 -2.151 -3.657 1.00 0.00 N ATOM 0 H LYS A 16 -3.860 -2.094 2.657 1.00 0.00 H new ATOM 0 HA LYS A 16 -6.174 -1.131 1.092 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.836 -3.858 1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.281 -3.536 0.370 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.603 -2.174 -0.091 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.167 -3.576 -0.979 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.079 -2.327 -1.855 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.696 -0.948 -0.844 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.718 -0.259 -2.821 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.349 -1.067 -2.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.635 -1.743 -4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.886 -3.069 -3.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.213 -2.286 -4.061 1.00 0.00 H new ATOM 210 N GLU A 17 -6.154 -2.819 3.881 1.00 0.00 N ATOM 211 CA GLU A 17 -6.987 -3.291 4.982 1.00 0.00 C ATOM 212 C GLU A 17 -7.105 -2.226 6.069 1.00 0.00 C ATOM 213 O GLU A 17 -8.140 -1.574 6.205 1.00 0.00 O ATOM 214 CB GLU A 17 -6.408 -4.577 5.573 1.00 0.00 C ATOM 215 CG GLU A 17 -7.044 -4.981 6.892 1.00 0.00 C ATOM 216 CD GLU A 17 -6.553 -6.327 7.390 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.169 -7.166 6.548 1.00 0.00 O ATOM 218 OE2 GLU A 17 -6.552 -6.541 8.620 1.00 0.00 O ATOM 0 H GLU A 17 -5.152 -2.847 4.068 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.983 -3.497 4.589 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.536 -5.387 4.855 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.336 -4.448 5.721 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.829 -4.220 7.642 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.127 -5.015 6.773 1.00 0.00 H new ATOM 225 N CYS A 18 -6.037 -2.058 6.842 1.00 0.00 N ATOM 226 CA CYS A 18 -6.020 -1.074 7.918 1.00 0.00 C ATOM 227 C CYS A 18 -6.046 0.345 7.359 1.00 0.00 C ATOM 228 O CYS A 18 -6.279 1.307 8.091 1.00 0.00 O ATOM 229 CB CYS A 18 -4.780 -1.267 8.793 1.00 0.00 C ATOM 230 SG CYS A 18 -3.221 -0.765 7.995 1.00 0.00 S ATOM 0 H CYS A 18 -5.173 -2.590 6.743 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.913 -1.222 8.526 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.905 -0.696 9.713 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.709 -2.317 9.077 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.120 -1.345 6.836 1.00 0.00 H new ATOM 235 N ARG A 19 -5.805 0.467 6.058 1.00 0.00 N ATOM 236 CA ARG A 19 -5.799 1.768 5.400 1.00 0.00 C ATOM 237 C ARG A 19 -4.765 2.693 6.034 1.00 0.00 C ATOM 238 O ARG A 19 -4.998 3.893 6.186 1.00 0.00 O ATOM 239 CB ARG A 19 -7.187 2.408 5.477 1.00 0.00 C ATOM 240 CG ARG A 19 -8.298 1.518 4.945 1.00 0.00 C ATOM 241 CD ARG A 19 -8.248 1.408 3.430 1.00 0.00 C ATOM 242 NE ARG A 19 -9.560 1.118 2.858 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.512 2.030 2.703 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.300 3.285 3.076 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.681 1.688 2.175 1.00 0.00 N ATOM 0 H ARG A 19 -5.611 -0.320 5.438 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.533 1.617 4.354 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.403 2.664 6.514 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.179 3.341 4.914 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -8.212 0.525 5.386 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.264 1.920 5.250 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -7.868 2.340 3.011 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.547 0.622 3.147 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.756 0.162 2.561 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -9.404 3.552 3.483 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.033 3.984 2.956 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.848 0.724 1.888 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.412 2.390 2.056 1.00 0.00 H new ATOM 259 N LYS A 20 -3.621 2.128 6.404 1.00 0.00 N ATOM 260 CA LYS A 20 -2.549 2.901 7.021 1.00 0.00 C ATOM 261 C LYS A 20 -1.800 3.722 5.977 1.00 0.00 C ATOM 262 O LYS A 20 -1.577 3.265 4.855 1.00 0.00 O ATOM 263 CB LYS A 20 -1.576 1.971 7.749 1.00 0.00 C ATOM 264 CG LYS A 20 -1.971 1.683 9.188 1.00 0.00 C ATOM 265 CD LYS A 20 -1.345 2.680 10.148 1.00 0.00 C ATOM 266 CE LYS A 20 -1.118 2.065 11.520 1.00 0.00 C ATOM 267 NZ LYS A 20 0.114 1.229 11.556 1.00 0.00 N ATOM 0 H LYS A 20 -3.412 1.137 6.287 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.996 3.585 7.742 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.510 1.029 7.204 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.582 2.417 7.736 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.056 1.718 9.282 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.660 0.673 9.457 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.395 3.030 9.743 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.992 3.552 10.242 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.041 2.857 12.265 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.979 1.455 11.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.128 0.669 12.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.124 0.589 10.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.952 1.844 11.525 1.00 0.00 H new ATOM 281 N THR A 21 -1.410 4.936 6.354 1.00 0.00 N ATOM 282 CA THR A 21 -0.685 5.820 5.450 1.00 0.00 C ATOM 283 C THR A 21 0.821 5.692 5.646 1.00 0.00 C ATOM 284 O THR A 21 1.283 5.195 6.673 1.00 0.00 O ATOM 285 CB THR A 21 -1.094 7.291 5.655 1.00 0.00 C ATOM 286 OG1 THR A 21 -0.739 7.719 6.975 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.590 7.471 5.444 1.00 0.00 C ATOM 0 H THR A 21 -1.584 5.329 7.279 1.00 0.00 H new ATOM 0 HA THR A 21 -0.944 5.516 4.436 1.00 0.00 H new ATOM 0 HB THR A 21 -0.564 7.898 4.921 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.001 8.656 7.097 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.855 8.518 5.594 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.853 7.172 4.429 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.135 6.853 6.157 1.00 0.00 H new ATOM 295 N PHE A 22 1.583 6.143 4.655 1.00 0.00 N ATOM 296 CA PHE A 22 3.038 6.078 4.719 1.00 0.00 C ATOM 297 C PHE A 22 3.670 7.035 3.712 1.00 0.00 C ATOM 298 O PHE A 22 3.394 6.963 2.514 1.00 0.00 O ATOM 299 CB PHE A 22 3.518 4.650 4.453 1.00 0.00 C ATOM 300 CG PHE A 22 2.850 3.622 5.321 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.577 3.165 5.021 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.495 3.112 6.436 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.959 2.219 5.817 1.00 0.00 C ATOM 304 CE2 PHE A 22 2.883 2.166 7.235 1.00 0.00 C ATOM 305 CZ PHE A 22 1.613 1.719 6.926 1.00 0.00 C ATOM 0 H PHE A 22 1.217 6.557 3.798 1.00 0.00 H new ATOM 0 HA PHE A 22 3.346 6.377 5.721 1.00 0.00 H new ATOM 0 HB2 PHE A 22 3.337 4.403 3.407 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.596 4.602 4.610 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.061 3.553 4.155 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.488 3.458 6.683 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.034 1.871 5.572 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.397 1.776 8.101 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.133 0.980 7.550 1.00 0.00 H new ATOM 315 N ILE A 23 4.518 7.930 4.207 1.00 0.00 N ATOM 316 CA ILE A 23 5.189 8.901 3.351 1.00 0.00 C ATOM 317 C ILE A 23 6.061 8.206 2.311 1.00 0.00 C ATOM 318 O ILE A 23 6.110 8.619 1.153 1.00 0.00 O ATOM 319 CB ILE A 23 6.061 9.868 4.174 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.216 10.575 5.235 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.732 10.882 3.260 1.00 0.00 C ATOM 322 CD1 ILE A 23 6.019 11.064 6.420 1.00 0.00 C ATOM 0 H ILE A 23 4.757 8.003 5.196 1.00 0.00 H new ATOM 0 HA ILE A 23 4.409 9.470 2.845 1.00 0.00 H new ATOM 0 HB ILE A 23 6.837 9.294 4.680 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.707 11.423 4.777 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.443 9.892 5.587 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.345 11.559 3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.362 10.361 2.539 1.00 0.00 H new ATOM 0 HG23 ILE A 23 5.970 11.454 2.730 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.355 11.555 7.132 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.507 10.217 6.903 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.774 11.772 6.080 1.00 0.00 H new ATOM 334 N GLN A 24 6.746 7.148 2.733 1.00 0.00 N ATOM 335 CA GLN A 24 7.616 6.396 1.837 1.00 0.00 C ATOM 336 C GLN A 24 7.031 5.019 1.541 1.00 0.00 C ATOM 337 O GLN A 24 6.527 4.342 2.437 1.00 0.00 O ATOM 338 CB GLN A 24 9.011 6.250 2.449 1.00 0.00 C ATOM 339 CG GLN A 24 9.855 7.509 2.346 1.00 0.00 C ATOM 340 CD GLN A 24 11.153 7.407 3.121 1.00 0.00 C ATOM 341 OE1 GLN A 24 12.157 6.909 2.611 1.00 0.00 O ATOM 342 NE2 GLN A 24 11.141 7.879 4.362 1.00 0.00 N ATOM 0 H GLN A 24 6.715 6.793 3.689 1.00 0.00 H new ATOM 0 HA GLN A 24 7.695 6.947 0.900 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.911 5.975 3.499 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.532 5.431 1.953 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.077 7.708 1.298 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.281 8.358 2.717 1.00 0.00 H new ATOM 0 HE21 GLN A 24 10.287 8.284 4.745 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.986 7.837 4.932 1.00 0.00 H new ATOM 351 N ILE A 25 7.101 4.611 0.278 1.00 0.00 N ATOM 352 CA ILE A 25 6.579 3.314 -0.136 1.00 0.00 C ATOM 353 C ILE A 25 7.290 2.178 0.592 1.00 0.00 C ATOM 354 O ILE A 25 6.680 1.163 0.926 1.00 0.00 O ATOM 355 CB ILE A 25 6.726 3.107 -1.655 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.197 1.728 -2.057 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.179 3.266 -2.073 1.00 0.00 C ATOM 358 CD1 ILE A 25 4.714 1.713 -2.354 1.00 0.00 C ATOM 0 H ILE A 25 7.514 5.160 -0.476 1.00 0.00 H new ATOM 0 HA ILE A 25 5.520 3.302 0.123 1.00 0.00 H new ATOM 0 HB ILE A 25 6.136 3.866 -2.169 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.739 1.382 -2.937 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.406 1.020 -1.255 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.266 3.117 -3.149 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.524 4.268 -1.816 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.790 2.528 -1.554 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.409 0.704 -2.632 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.162 2.028 -1.468 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.501 2.396 -3.176 1.00 0.00 H new ATOM 370 N GLY A 26 8.585 2.357 0.835 1.00 0.00 N ATOM 371 CA GLY A 26 9.358 1.339 1.524 1.00 0.00 C ATOM 372 C GLY A 26 8.722 0.915 2.832 1.00 0.00 C ATOM 373 O GLY A 26 8.393 -0.257 3.020 1.00 0.00 O ATOM 0 H GLY A 26 9.113 3.188 0.567 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.465 0.469 0.877 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.361 1.718 1.718 1.00 0.00 H new ATOM 377 N HIS A 27 8.550 1.868 3.742 1.00 0.00 N ATOM 378 CA HIS A 27 7.950 1.586 5.041 1.00 0.00 C ATOM 379 C HIS A 27 6.624 0.849 4.879 1.00 0.00 C ATOM 380 O HIS A 27 6.232 0.059 5.739 1.00 0.00 O ATOM 381 CB HIS A 27 7.733 2.885 5.819 1.00 0.00 C ATOM 382 CG HIS A 27 7.364 2.669 7.254 1.00 0.00 C ATOM 383 ND1 HIS A 27 6.624 3.574 7.985 1.00 0.00 N ATOM 384 CD2 HIS A 27 7.635 1.642 8.093 1.00 0.00 C ATOM 385 CE1 HIS A 27 6.458 3.114 9.213 1.00 0.00 C ATOM 386 NE2 HIS A 27 7.062 1.943 9.304 1.00 0.00 N ATOM 0 H HIS A 27 8.818 2.843 3.604 1.00 0.00 H new ATOM 0 HA HIS A 27 8.635 0.947 5.599 1.00 0.00 H new ATOM 0 HB2 HIS A 27 8.643 3.483 5.772 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.947 3.463 5.333 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.197 0.751 7.854 1.00 0.00 H new ATOM 0 HE1 HIS A 27 5.920 3.611 10.007 1.00 0.00 H new ATOM 0 HE2 HIS A 27 7.097 1.357 10.138 1.00 0.00 H new ATOM 394 N LEU A 28 5.938 1.112 3.772 1.00 0.00 N ATOM 395 CA LEU A 28 4.656 0.474 3.497 1.00 0.00 C ATOM 396 C LEU A 28 4.855 -0.922 2.915 1.00 0.00 C ATOM 397 O LEU A 28 4.041 -1.818 3.132 1.00 0.00 O ATOM 398 CB LEU A 28 3.835 1.329 2.531 1.00 0.00 C ATOM 399 CG LEU A 28 2.501 0.736 2.076 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.580 0.517 3.266 1.00 0.00 C ATOM 401 CD2 LEU A 28 1.839 1.639 1.046 1.00 0.00 C ATOM 0 H LEU A 28 6.248 1.763 3.050 1.00 0.00 H new ATOM 0 HA LEU A 28 4.116 0.381 4.439 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.639 2.291 3.005 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.442 1.527 1.647 1.00 0.00 H new ATOM 0 HG LEU A 28 2.695 -0.230 1.611 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.636 0.095 2.922 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.051 -0.170 3.969 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.392 1.470 3.761 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.891 1.201 0.734 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.658 2.620 1.485 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.493 1.744 0.180 1.00 0.00 H new ATOM 413 N ASN A 29 5.946 -1.099 2.177 1.00 0.00 N ATOM 414 CA ASN A 29 6.254 -2.386 1.565 1.00 0.00 C ATOM 415 C ASN A 29 6.477 -3.456 2.630 1.00 0.00 C ATOM 416 O ASN A 29 6.186 -4.631 2.412 1.00 0.00 O ATOM 417 CB ASN A 29 7.495 -2.269 0.677 1.00 0.00 C ATOM 418 CG ASN A 29 7.151 -1.896 -0.752 1.00 0.00 C ATOM 419 OD1 ASN A 29 7.827 -0.880 -1.277 1.00 0.00 O flip ATOM 420 ND2 ASN A 29 6.288 -2.513 -1.375 1.00 0.00 N flip ATOM 0 H ASN A 29 6.631 -0.367 1.988 1.00 0.00 H new ATOM 0 HA ASN A 29 5.403 -2.681 0.951 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.167 -1.519 1.094 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.033 -3.217 0.683 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.794 -3.287 -0.931 1.00 0.00 H new ATOM 0 HD22 ASN A 29 6.067 -2.250 -2.335 1.00 0.00 H new ATOM 427 N GLN A 30 6.993 -3.038 3.781 1.00 0.00 N ATOM 428 CA GLN A 30 7.254 -3.960 4.880 1.00 0.00 C ATOM 429 C GLN A 30 6.033 -4.089 5.784 1.00 0.00 C ATOM 430 O GLN A 30 5.774 -5.154 6.347 1.00 0.00 O ATOM 431 CB GLN A 30 8.459 -3.488 5.695 1.00 0.00 C ATOM 432 CG GLN A 30 9.788 -3.671 4.978 1.00 0.00 C ATOM 433 CD GLN A 30 10.370 -5.056 5.174 1.00 0.00 C ATOM 434 OE1 GLN A 30 10.190 -5.942 4.338 1.00 0.00 O ATOM 435 NE2 GLN A 30 11.074 -5.252 6.283 1.00 0.00 N ATOM 0 H GLN A 30 7.239 -2.068 3.977 1.00 0.00 H new ATOM 0 HA GLN A 30 7.473 -4.939 4.455 1.00 0.00 H new ATOM 0 HB2 GLN A 30 8.330 -2.434 5.941 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.486 -4.034 6.638 1.00 0.00 H new ATOM 0 HG2 GLN A 30 9.650 -3.486 3.913 1.00 0.00 H new ATOM 0 HG3 GLN A 30 10.498 -2.928 5.341 1.00 0.00 H new ATOM 0 HE21 GLN A 30 11.199 -4.490 6.949 1.00 0.00 H new ATOM 0 HE22 GLN A 30 11.490 -6.165 6.468 1.00 0.00 H new ATOM 444 N HIS A 31 5.285 -2.998 5.920 1.00 0.00 N ATOM 445 CA HIS A 31 4.090 -2.990 6.757 1.00 0.00 C ATOM 446 C HIS A 31 2.981 -3.828 6.129 1.00 0.00 C ATOM 447 O HIS A 31 2.189 -4.456 6.831 1.00 0.00 O ATOM 448 CB HIS A 31 3.603 -1.557 6.971 1.00 0.00 C ATOM 449 CG HIS A 31 2.144 -1.463 7.298 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.672 -1.032 8.520 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.050 -1.746 6.553 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.352 -1.056 8.513 1.00 0.00 C ATOM 453 NE2 HIS A 31 -0.051 -1.485 7.330 1.00 0.00 N ATOM 0 H HIS A 31 5.485 -2.109 5.462 1.00 0.00 H new ATOM 0 HA HIS A 31 4.349 -3.427 7.722 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.178 -1.103 7.778 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.804 -0.976 6.071 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.252 -0.740 9.307 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.044 -2.110 5.536 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.289 -0.773 9.335 1.00 0.00 H new