USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 189 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 -20:sc= -1.59 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= -0.156 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.14 K(o=-3.3,f=-7.4!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.465 K(o=-3.3,f=-8!) USER MOD Single : A 11 LYS NZ :NH3+ 138:sc= -0.186 (180deg=-1.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= 0.777 F(o=0,f=0.78) 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 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -1.6 K(o=-1.6,f=-5.9!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc=-0.000608 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -0.047 F(o=-0.66,f=-0.047) USER MOD Single : A 34 THR OG1 : rot -45:sc= 0.949 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.129 -8.371 -4.177 1.00 0.00 N ATOM 100 CA LYS A 11 -6.783 -7.811 -4.225 1.00 0.00 C ATOM 101 C LYS A 11 -6.153 -8.024 -5.598 1.00 0.00 C ATOM 102 O LYS A 11 -5.058 -8.570 -5.727 1.00 0.00 O ATOM 103 CB LYS A 11 -5.905 -8.449 -3.145 1.00 0.00 C ATOM 104 CG LYS A 11 -6.478 -8.325 -1.744 1.00 0.00 C ATOM 105 CD LYS A 11 -5.973 -9.434 -0.836 1.00 0.00 C ATOM 106 CE LYS A 11 -6.848 -10.675 -0.931 1.00 0.00 C ATOM 107 NZ LYS A 11 -6.383 -11.599 -2.002 1.00 0.00 N ATOM 0 HA LYS A 11 -6.856 -6.739 -4.041 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.765 -9.504 -3.379 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.920 -7.984 -3.168 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.207 -7.357 -1.323 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.566 -8.359 -1.791 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.948 -9.689 -1.106 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.952 -9.080 0.195 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.844 -11.197 0.026 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.878 -10.379 -1.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.430 -12.580 -1.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.992 -11.495 -2.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.402 -11.368 -2.258 1.00 0.00 H new ATOM 121 N PRO A 12 -6.860 -7.581 -6.649 1.00 0.00 N ATOM 122 CA PRO A 12 -6.388 -7.710 -8.031 1.00 0.00 C ATOM 123 C PRO A 12 -5.199 -6.803 -8.324 1.00 0.00 C ATOM 124 O PRO A 12 -4.539 -6.942 -9.355 1.00 0.00 O ATOM 125 CB PRO A 12 -7.602 -7.286 -8.861 1.00 0.00 C ATOM 126 CG PRO A 12 -8.383 -6.392 -7.961 1.00 0.00 C ATOM 127 CD PRO A 12 -8.174 -6.921 -6.569 1.00 0.00 C ATOM 0 HA PRO A 12 -6.036 -8.718 -8.250 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.298 -6.766 -9.769 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.191 -8.149 -9.170 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.040 -5.361 -8.042 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.440 -6.398 -8.226 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.177 -6.120 -5.830 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.959 -7.621 -6.283 1.00 0.00 H new ATOM 135 N TYR A 13 -4.929 -5.875 -7.413 1.00 0.00 N ATOM 136 CA TYR A 13 -3.820 -4.944 -7.575 1.00 0.00 C ATOM 137 C TYR A 13 -2.570 -5.455 -6.865 1.00 0.00 C ATOM 138 O TYR A 13 -2.649 -6.020 -5.775 1.00 0.00 O ATOM 139 CB TYR A 13 -4.200 -3.565 -7.032 1.00 0.00 C ATOM 140 CG TYR A 13 -5.508 -3.039 -7.578 1.00 0.00 C ATOM 141 CD1 TYR A 13 -6.724 -3.510 -7.099 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.527 -2.069 -8.574 1.00 0.00 C ATOM 143 CE1 TYR A 13 -7.921 -3.032 -7.596 1.00 0.00 C ATOM 144 CE2 TYR A 13 -6.720 -1.585 -9.076 1.00 0.00 C ATOM 145 CZ TYR A 13 -7.914 -2.069 -8.584 1.00 0.00 C ATOM 146 OH TYR A 13 -9.104 -1.590 -9.081 1.00 0.00 O ATOM 0 H TYR A 13 -5.464 -5.748 -6.554 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.603 -4.861 -8.640 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.264 -3.617 -5.945 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.406 -2.858 -7.271 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.734 -4.263 -6.325 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.594 -1.688 -8.962 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.857 -3.410 -7.213 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.717 -0.832 -9.850 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.923 -0.916 -9.770 1.00 0.00 H new ATOM 156 N GLY A 14 -1.415 -5.252 -7.493 1.00 0.00 N ATOM 157 CA GLY A 14 -0.165 -5.698 -6.907 1.00 0.00 C ATOM 158 C GLY A 14 0.945 -4.677 -7.062 1.00 0.00 C ATOM 159 O GLY A 14 1.499 -4.511 -8.149 1.00 0.00 O ATOM 0 H GLY A 14 -1.323 -4.787 -8.396 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.318 -5.906 -5.848 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.139 -6.634 -7.375 1.00 0.00 H new ATOM 163 N CYS A 15 1.269 -3.988 -5.973 1.00 0.00 N ATOM 164 CA CYS A 15 2.318 -2.976 -5.992 1.00 0.00 C ATOM 165 C CYS A 15 3.515 -3.447 -6.813 1.00 0.00 C ATOM 166 O CYS A 15 4.206 -4.392 -6.434 1.00 0.00 O ATOM 167 CB CYS A 15 2.762 -2.645 -4.566 1.00 0.00 C ATOM 168 SG CYS A 15 3.907 -1.232 -4.452 1.00 0.00 S ATOM 0 H CYS A 15 0.820 -4.112 -5.066 1.00 0.00 H new ATOM 0 HA CYS A 15 1.912 -2.078 -6.457 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.880 -2.433 -3.962 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.241 -3.523 -4.133 1.00 0.00 H new ATOM 0 HG CYS A 15 4.464 -1.031 -5.609 1.00 0.00 H new ATOM 173 N ASN A 16 3.752 -2.782 -7.938 1.00 0.00 N ATOM 174 CA ASN A 16 4.865 -3.132 -8.813 1.00 0.00 C ATOM 175 C ASN A 16 6.164 -2.500 -8.321 1.00 0.00 C ATOM 176 O ASN A 16 6.984 -2.046 -9.118 1.00 0.00 O ATOM 177 CB ASN A 16 4.576 -2.682 -10.246 1.00 0.00 C ATOM 178 CG ASN A 16 5.241 -3.573 -11.278 1.00 0.00 C ATOM 179 OD1 ASN A 16 4.433 -4.237 -12.095 1.00 0.00 O flip ATOM 180 ND2 ASN A 16 6.468 -3.662 -11.338 1.00 0.00 N flip ATOM 0 H ASN A 16 3.188 -1.998 -8.266 1.00 0.00 H new ATOM 0 HA ASN A 16 4.980 -4.216 -8.796 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.499 -2.679 -10.413 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.922 -1.657 -10.379 1.00 0.00 H new ATOM 0 HD21 ASN A 16 7.050 -3.133 -10.689 1.00 0.00 H new ATOM 0 HD22 ASN A 16 6.902 -4.265 -12.037 1.00 0.00 H new ATOM 187 N GLU A 17 6.343 -2.476 -7.004 1.00 0.00 N ATOM 188 CA GLU A 17 7.541 -1.899 -6.407 1.00 0.00 C ATOM 189 C GLU A 17 8.138 -2.842 -5.365 1.00 0.00 C ATOM 190 O GLU A 17 9.355 -3.012 -5.290 1.00 0.00 O ATOM 191 CB GLU A 17 7.219 -0.549 -5.764 1.00 0.00 C ATOM 192 CG GLU A 17 6.732 0.496 -6.754 1.00 0.00 C ATOM 193 CD GLU A 17 7.868 1.279 -7.382 1.00 0.00 C ATOM 194 OE1 GLU A 17 8.988 0.732 -7.469 1.00 0.00 O ATOM 195 OE2 GLU A 17 7.639 2.437 -7.787 1.00 0.00 O ATOM 0 H GLU A 17 5.674 -2.849 -6.331 1.00 0.00 H new ATOM 0 HA GLU A 17 8.274 -1.749 -7.199 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.458 -0.694 -4.997 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.110 -0.174 -5.261 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.156 0.006 -7.539 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.058 1.186 -6.246 1.00 0.00 H new ATOM 202 N CYS A 18 7.271 -3.452 -4.563 1.00 0.00 N ATOM 203 CA CYS A 18 7.710 -4.376 -3.525 1.00 0.00 C ATOM 204 C CYS A 18 7.049 -5.741 -3.697 1.00 0.00 C ATOM 205 O CYS A 18 7.693 -6.778 -3.543 1.00 0.00 O ATOM 206 CB CYS A 18 7.386 -3.811 -2.140 1.00 0.00 C ATOM 207 SG CYS A 18 5.604 -3.615 -1.816 1.00 0.00 S ATOM 0 H CYS A 18 6.260 -3.323 -4.613 1.00 0.00 H new ATOM 0 HA CYS A 18 8.789 -4.500 -3.616 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.812 -4.468 -1.382 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.873 -2.842 -2.032 1.00 0.00 H new ATOM 0 HG CYS A 18 5.058 -2.945 -2.787 1.00 0.00 H new ATOM 212 N GLY A 19 5.759 -5.731 -4.018 1.00 0.00 N ATOM 213 CA GLY A 19 5.032 -6.973 -4.206 1.00 0.00 C ATOM 214 C GLY A 19 3.857 -7.107 -3.257 1.00 0.00 C ATOM 215 O GLY A 19 3.419 -8.216 -2.952 1.00 0.00 O ATOM 0 H GLY A 19 5.204 -4.885 -4.151 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.673 -7.028 -5.234 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.711 -7.813 -4.060 1.00 0.00 H new ATOM 219 N LYS A 20 3.346 -5.974 -2.788 1.00 0.00 N ATOM 220 CA LYS A 20 2.215 -5.967 -1.868 1.00 0.00 C ATOM 221 C LYS A 20 0.910 -5.704 -2.613 1.00 0.00 C ATOM 222 O LYS A 20 0.828 -4.798 -3.443 1.00 0.00 O ATOM 223 CB LYS A 20 2.419 -4.907 -0.784 1.00 0.00 C ATOM 224 CG LYS A 20 3.271 -5.383 0.380 1.00 0.00 C ATOM 225 CD LYS A 20 3.327 -4.347 1.490 1.00 0.00 C ATOM 226 CE LYS A 20 4.375 -4.705 2.533 1.00 0.00 C ATOM 227 NZ LYS A 20 4.518 -3.639 3.564 1.00 0.00 N ATOM 0 H LYS A 20 3.698 -5.048 -3.030 1.00 0.00 H new ATOM 0 HA LYS A 20 2.154 -6.949 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.886 -4.029 -1.230 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.446 -4.593 -0.407 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.865 -6.316 0.772 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.281 -5.597 0.029 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.554 -3.369 1.065 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.350 -4.269 1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.101 -5.643 3.016 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.335 -4.867 2.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.241 -3.920 4.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.804 -2.750 3.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.609 -3.502 4.050 1.00 0.00 H new ATOM 241 N THR A 21 -0.110 -6.501 -2.310 1.00 0.00 N ATOM 242 CA THR A 21 -1.412 -6.353 -2.950 1.00 0.00 C ATOM 243 C THR A 21 -2.372 -5.563 -2.068 1.00 0.00 C ATOM 244 O THR A 21 -2.094 -5.320 -0.893 1.00 0.00 O ATOM 245 CB THR A 21 -2.038 -7.723 -3.272 1.00 0.00 C ATOM 246 OG1 THR A 21 -2.255 -8.459 -2.063 1.00 0.00 O ATOM 247 CG2 THR A 21 -1.140 -8.523 -4.204 1.00 0.00 C ATOM 0 H THR A 21 -0.060 -7.256 -1.626 1.00 0.00 H new ATOM 0 HA THR A 21 -1.247 -5.809 -3.880 1.00 0.00 H new ATOM 0 HB THR A 21 -2.993 -7.553 -3.770 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.655 -9.328 -2.276 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.603 -9.487 -4.417 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.000 -7.974 -5.135 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.172 -8.683 -3.728 1.00 0.00 H new ATOM 255 N PHE A 22 -3.503 -5.165 -2.641 1.00 0.00 N ATOM 256 CA PHE A 22 -4.505 -4.402 -1.906 1.00 0.00 C ATOM 257 C PHE A 22 -5.892 -4.602 -2.510 1.00 0.00 C ATOM 258 O PHE A 22 -6.072 -4.503 -3.724 1.00 0.00 O ATOM 259 CB PHE A 22 -4.145 -2.914 -1.908 1.00 0.00 C ATOM 260 CG PHE A 22 -2.752 -2.634 -1.421 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.682 -2.646 -2.300 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.514 -2.357 -0.084 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.399 -2.389 -1.855 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.233 -2.099 0.367 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.175 -2.114 -0.520 1.00 0.00 C ATOM 0 H PHE A 22 -3.749 -5.358 -3.612 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.520 -4.764 -0.878 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.253 -2.524 -2.920 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.856 -2.376 -1.281 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.852 -2.859 -3.345 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.339 -2.343 0.613 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.427 -2.403 -2.550 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.060 -1.886 1.412 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.826 -1.911 -0.170 1.00 0.00 H new ATOM 275 N SER A 23 -6.868 -4.885 -1.654 1.00 0.00 N ATOM 276 CA SER A 23 -8.238 -5.104 -2.102 1.00 0.00 C ATOM 277 C SER A 23 -8.721 -3.939 -2.961 1.00 0.00 C ATOM 278 O SER A 23 -9.345 -4.140 -4.003 1.00 0.00 O ATOM 279 CB SER A 23 -9.167 -5.285 -0.900 1.00 0.00 C ATOM 280 OG SER A 23 -9.146 -6.625 -0.437 1.00 0.00 O ATOM 0 H SER A 23 -6.736 -4.968 -0.646 1.00 0.00 H new ATOM 0 HA SER A 23 -8.256 -6.011 -2.706 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.862 -4.614 -0.097 1.00 0.00 H new ATOM 0 HB3 SER A 23 -10.184 -5.009 -1.177 1.00 0.00 H new ATOM 0 HG SER A 23 -9.746 -6.715 0.332 1.00 0.00 H new ATOM 286 N GLN A 24 -8.429 -2.722 -2.515 1.00 0.00 N ATOM 287 CA GLN A 24 -8.834 -1.525 -3.242 1.00 0.00 C ATOM 288 C GLN A 24 -7.620 -0.688 -3.633 1.00 0.00 C ATOM 289 O GLN A 24 -6.692 -0.513 -2.842 1.00 0.00 O ATOM 290 CB GLN A 24 -9.793 -0.687 -2.394 1.00 0.00 C ATOM 291 CG GLN A 24 -9.296 -0.438 -0.979 1.00 0.00 C ATOM 292 CD GLN A 24 -9.741 -1.513 -0.007 1.00 0.00 C ATOM 293 OE1 GLN A 24 -9.010 -2.468 0.258 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.945 -1.362 0.532 1.00 0.00 N ATOM 0 H GLN A 24 -7.914 -2.539 -1.654 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.345 -1.840 -4.152 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.957 0.272 -2.886 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.758 -1.191 -2.348 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.207 -0.386 -0.984 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.660 0.530 -0.635 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.517 -0.555 0.284 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -11.298 -2.053 1.194 1.00 0.00 H new ATOM 303 N LYS A 25 -7.632 -0.174 -4.858 1.00 0.00 N ATOM 304 CA LYS A 25 -6.533 0.646 -5.355 1.00 0.00 C ATOM 305 C LYS A 25 -6.319 1.867 -4.466 1.00 0.00 C ATOM 306 O LYS A 25 -5.186 2.218 -4.140 1.00 0.00 O ATOM 307 CB LYS A 25 -6.810 1.090 -6.793 1.00 0.00 C ATOM 308 CG LYS A 25 -5.834 2.134 -7.306 1.00 0.00 C ATOM 309 CD LYS A 25 -6.353 2.813 -8.562 1.00 0.00 C ATOM 310 CE LYS A 25 -5.908 2.078 -9.817 1.00 0.00 C ATOM 311 NZ LYS A 25 -6.764 2.411 -10.989 1.00 0.00 N ATOM 0 H LYS A 25 -8.391 -0.311 -5.526 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.626 0.042 -5.337 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.774 0.219 -7.447 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.822 1.491 -6.852 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.660 2.882 -6.532 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.874 1.663 -7.516 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.442 2.855 -8.531 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.995 3.842 -8.595 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.872 2.334 -10.040 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.939 1.003 -9.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -6.428 1.890 -11.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.748 2.143 -10.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -6.715 3.433 -11.176 1.00 0.00 H new ATOM 325 N SER A 26 -7.416 2.509 -4.078 1.00 0.00 N ATOM 326 CA SER A 26 -7.349 3.693 -3.228 1.00 0.00 C ATOM 327 C SER A 26 -6.217 3.569 -2.212 1.00 0.00 C ATOM 328 O SER A 26 -5.543 4.549 -1.896 1.00 0.00 O ATOM 329 CB SER A 26 -8.680 3.903 -2.504 1.00 0.00 C ATOM 330 OG SER A 26 -9.061 2.740 -1.790 1.00 0.00 O ATOM 0 H SER A 26 -8.362 2.230 -4.338 1.00 0.00 H new ATOM 0 HA SER A 26 -7.150 4.556 -3.864 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.595 4.744 -1.816 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.454 4.160 -3.227 1.00 0.00 H new ATOM 0 HG SER A 26 -9.914 2.900 -1.335 1.00 0.00 H new ATOM 336 N ILE A 27 -6.017 2.357 -1.705 1.00 0.00 N ATOM 337 CA ILE A 27 -4.967 2.104 -0.726 1.00 0.00 C ATOM 338 C ILE A 27 -3.605 1.977 -1.400 1.00 0.00 C ATOM 339 O ILE A 27 -2.640 2.629 -1.002 1.00 0.00 O ATOM 340 CB ILE A 27 -5.248 0.823 0.082 1.00 0.00 C ATOM 341 CG1 ILE A 27 -6.592 0.935 0.806 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.125 0.567 1.076 1.00 0.00 C ATOM 343 CD1 ILE A 27 -6.963 -0.306 1.587 1.00 0.00 C ATOM 0 H ILE A 27 -6.568 1.536 -1.956 1.00 0.00 H new ATOM 0 HA ILE A 27 -4.956 2.957 -0.048 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.297 -0.020 -0.607 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -6.559 1.786 1.486 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.373 1.141 0.075 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.338 -0.341 1.639 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.184 0.449 0.539 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.048 1.410 1.763 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -7.927 -0.155 2.074 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.028 -1.157 0.909 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.202 -0.502 2.342 1.00 0.00 H new ATOM 355 N LEU A 28 -3.535 1.135 -2.425 1.00 0.00 N ATOM 356 CA LEU A 28 -2.291 0.923 -3.158 1.00 0.00 C ATOM 357 C LEU A 28 -1.677 2.253 -3.582 1.00 0.00 C ATOM 358 O LEU A 28 -0.488 2.494 -3.372 1.00 0.00 O ATOM 359 CB LEU A 28 -2.543 0.049 -4.387 1.00 0.00 C ATOM 360 CG LEU A 28 -1.427 0.023 -5.433 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.155 -0.562 -4.841 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.862 -0.768 -6.658 1.00 0.00 C ATOM 0 H LEU A 28 -4.325 0.588 -2.768 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.590 0.414 -2.497 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.723 -0.972 -4.051 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.458 0.391 -4.870 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.221 1.048 -5.743 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.628 -0.573 -5.599 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.167 0.047 -3.996 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.346 -1.580 -4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.056 -0.776 -7.391 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.097 -1.792 -6.366 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.746 -0.304 -7.096 1.00 0.00 H new ATOM 374 N SER A 29 -2.495 3.113 -4.180 1.00 0.00 N ATOM 375 CA SER A 29 -2.031 4.419 -4.636 1.00 0.00 C ATOM 376 C SER A 29 -1.086 5.046 -3.616 1.00 0.00 C ATOM 377 O SER A 29 0.083 5.293 -3.907 1.00 0.00 O ATOM 378 CB SER A 29 -3.221 5.348 -4.884 1.00 0.00 C ATOM 379 OG SER A 29 -2.899 6.345 -5.838 1.00 0.00 O ATOM 0 H SER A 29 -3.482 2.930 -4.360 1.00 0.00 H new ATOM 0 HA SER A 29 -1.488 4.278 -5.570 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.074 4.766 -5.235 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.520 5.819 -3.948 1.00 0.00 H new ATOM 0 HG SER A 29 -3.676 6.925 -5.980 1.00 0.00 H new ATOM 385 N ALA A 30 -1.603 5.301 -2.418 1.00 0.00 N ATOM 386 CA ALA A 30 -0.806 5.898 -1.353 1.00 0.00 C ATOM 387 C ALA A 30 0.432 5.059 -1.059 1.00 0.00 C ATOM 388 O ALA A 30 1.541 5.585 -0.956 1.00 0.00 O ATOM 389 CB ALA A 30 -1.646 6.064 -0.095 1.00 0.00 C ATOM 0 H ALA A 30 -2.570 5.103 -2.161 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.475 6.881 -1.687 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.038 6.511 0.692 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.497 6.711 -0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.006 5.089 0.234 1.00 0.00 H new ATOM 395 N HIS A 31 0.237 3.751 -0.923 1.00 0.00 N ATOM 396 CA HIS A 31 1.339 2.839 -0.639 1.00 0.00 C ATOM 397 C HIS A 31 2.448 2.988 -1.676 1.00 0.00 C ATOM 398 O HIS A 31 3.628 2.833 -1.362 1.00 0.00 O ATOM 399 CB HIS A 31 0.839 1.394 -0.614 1.00 0.00 C ATOM 400 CG HIS A 31 1.941 0.379 -0.610 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.593 -0.019 0.538 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.503 -0.321 -1.622 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.510 -0.919 0.231 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.476 -1.120 -1.074 1.00 0.00 N ATOM 0 H HIS A 31 -0.674 3.299 -1.005 1.00 0.00 H new ATOM 0 HA HIS A 31 1.745 3.092 0.340 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.219 1.248 0.270 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.202 1.223 -1.482 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.236 -0.262 -2.667 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.174 -1.407 0.928 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.075 -1.764 -1.591 1.00 0.00 H new ATOM 412 N GLN A 32 2.060 3.288 -2.912 1.00 0.00 N ATOM 413 CA GLN A 32 3.022 3.456 -3.994 1.00 0.00 C ATOM 414 C GLN A 32 3.798 4.759 -3.836 1.00 0.00 C ATOM 415 O GLN A 32 4.956 4.857 -4.242 1.00 0.00 O ATOM 416 CB GLN A 32 2.308 3.434 -5.347 1.00 0.00 C ATOM 417 CG GLN A 32 1.967 2.035 -5.832 1.00 0.00 C ATOM 418 CD GLN A 32 1.399 2.027 -7.238 1.00 0.00 C ATOM 419 OE1 GLN A 32 0.128 2.391 -7.366 1.00 0.00 O flip ATOM 420 NE2 GLN A 32 2.095 1.698 -8.199 1.00 0.00 N flip ATOM 0 H GLN A 32 1.087 3.419 -3.188 1.00 0.00 H new ATOM 0 HA GLN A 32 3.728 2.627 -3.950 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.390 4.018 -5.274 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.939 3.923 -6.089 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.864 1.416 -5.803 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.246 1.584 -5.150 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.067 1.425 -8.055 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.699 1.698 -9.139 1.00 0.00 H new ATOM 429 N ARG A 33 3.152 5.758 -3.243 1.00 0.00 N ATOM 430 CA ARG A 33 3.781 7.057 -3.033 1.00 0.00 C ATOM 431 C ARG A 33 5.159 6.897 -2.397 1.00 0.00 C ATOM 432 O ARG A 33 6.083 7.656 -2.691 1.00 0.00 O ATOM 433 CB ARG A 33 2.898 7.937 -2.146 1.00 0.00 C ATOM 434 CG ARG A 33 1.532 8.230 -2.747 1.00 0.00 C ATOM 435 CD ARG A 33 1.562 9.476 -3.618 1.00 0.00 C ATOM 436 NE ARG A 33 0.553 9.431 -4.673 1.00 0.00 N ATOM 437 CZ ARG A 33 0.639 10.124 -5.802 1.00 0.00 C ATOM 438 NH1 ARG A 33 1.683 10.912 -6.023 1.00 0.00 N ATOM 439 NH2 ARG A 33 -0.320 10.030 -6.715 1.00 0.00 N ATOM 0 H ARG A 33 2.194 5.693 -2.900 1.00 0.00 H new ATOM 0 HA ARG A 33 3.901 7.536 -4.005 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.764 7.447 -1.181 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.412 8.879 -1.957 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.204 7.377 -3.341 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.802 8.361 -1.948 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.398 10.356 -2.997 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.550 9.582 -4.066 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.263 8.834 -4.535 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.423 10.987 -5.324 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.746 11.443 -6.891 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.124 9.425 -6.549 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.253 10.563 -7.582 1.00 0.00 H new ATOM 453 N THR A 34 5.290 5.904 -1.522 1.00 0.00 N ATOM 454 CA THR A 34 6.553 5.645 -0.844 1.00 0.00 C ATOM 455 C THR A 34 7.404 4.651 -1.626 1.00 0.00 C ATOM 456 O THR A 34 8.221 3.931 -1.052 1.00 0.00 O ATOM 457 CB THR A 34 6.325 5.100 0.579 1.00 0.00 C ATOM 458 OG1 THR A 34 7.576 4.987 1.266 1.00 0.00 O ATOM 459 CG2 THR A 34 5.640 3.742 0.535 1.00 0.00 C ATOM 0 H THR A 34 4.536 5.266 -1.267 1.00 0.00 H new ATOM 0 HA THR A 34 7.079 6.598 -0.781 1.00 0.00 H new ATOM 0 HB THR A 34 5.680 5.798 1.113 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.237 4.570 0.675 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.490 3.377 1.551 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.675 3.837 0.037 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.264 3.037 -0.015 1.00 0.00 H new ATOM 467 N HIS A 35 7.208 4.617 -2.941 1.00 0.00 N ATOM 468 CA HIS A 35 7.959 3.712 -3.803 1.00 0.00 C ATOM 469 C HIS A 35 8.531 4.456 -5.006 1.00 0.00 C ATOM 470 O HIS A 35 8.506 3.954 -6.130 1.00 0.00 O ATOM 471 CB HIS A 35 7.065 2.565 -4.276 1.00 0.00 C ATOM 472 CG HIS A 35 6.886 1.484 -3.254 1.00 0.00 C ATOM 473 ND1 HIS A 35 7.933 0.735 -2.760 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.774 1.030 -2.632 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.472 -0.135 -1.879 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.164 0.024 -1.783 1.00 0.00 N ATOM 0 H HIS A 35 6.535 5.206 -3.432 1.00 0.00 H new ATOM 0 HA HIS A 35 8.787 3.303 -3.224 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.087 2.965 -4.545 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.492 2.132 -5.180 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.767 1.392 -2.776 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.063 -0.853 -1.331 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.544 -0.513 -1.177 1.00 0.00 H new