USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 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 70:sc= -1.65 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 0.432 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.22 K(o=-2.5,f=-3.8) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.0811 K(o=-2.5,f=-5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.138 X(o=-0.14,f=-0.14) 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= -0.0246 USER MOD Single : A 24 GLN : amide:sc= -1.4 K(o=-1.4,f=-6.1!) USER MOD Single : A 25 LYS NZ :NH3+ -160:sc= -0.0414 (180deg=-0.291) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 34 THR OG1 : rot -44:sc= 0.842 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -7.748 -9.211 -4.034 1.00 0.00 N ATOM 100 CA LYS A 11 -6.786 -8.132 -4.226 1.00 0.00 C ATOM 101 C LYS A 11 -6.296 -8.090 -5.670 1.00 0.00 C ATOM 102 O LYS A 11 -5.191 -8.531 -5.988 1.00 0.00 O ATOM 103 CB LYS A 11 -5.598 -8.306 -3.277 1.00 0.00 C ATOM 104 CG LYS A 11 -5.872 -7.823 -1.864 1.00 0.00 C ATOM 105 CD LYS A 11 -6.648 -8.854 -1.062 1.00 0.00 C ATOM 106 CE LYS A 11 -6.638 -8.529 0.423 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.478 -9.151 1.120 1.00 0.00 N ATOM 0 HA LYS A 11 -7.286 -7.189 -4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.321 -9.360 -3.244 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.741 -7.764 -3.678 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.928 -7.607 -1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.435 -6.890 -1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.677 -8.895 -1.419 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.215 -9.842 -1.222 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.605 -7.448 0.558 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.565 -8.879 0.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.508 -8.906 2.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.522 -10.185 1.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.593 -8.798 0.704 1.00 0.00 H new ATOM 121 N PRO A 12 -7.135 -7.547 -6.565 1.00 0.00 N ATOM 122 CA PRO A 12 -6.807 -7.433 -7.989 1.00 0.00 C ATOM 123 C PRO A 12 -5.708 -6.409 -8.250 1.00 0.00 C ATOM 124 O PRO A 12 -5.305 -6.195 -9.394 1.00 0.00 O ATOM 125 CB PRO A 12 -8.124 -6.977 -8.621 1.00 0.00 C ATOM 126 CG PRO A 12 -8.854 -6.287 -7.520 1.00 0.00 C ATOM 127 CD PRO A 12 -8.467 -7.003 -6.255 1.00 0.00 C ATOM 0 HA PRO A 12 -6.425 -8.369 -8.396 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.948 -6.305 -9.461 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.694 -7.824 -9.004 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.581 -5.233 -7.471 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.931 -6.330 -7.679 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.435 -6.324 -5.403 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.176 -7.793 -6.007 1.00 0.00 H new ATOM 135 N TYR A 13 -5.227 -5.779 -7.185 1.00 0.00 N ATOM 136 CA TYR A 13 -4.176 -4.775 -7.300 1.00 0.00 C ATOM 137 C TYR A 13 -2.879 -5.270 -6.667 1.00 0.00 C ATOM 138 O TYR A 13 -2.875 -5.781 -5.548 1.00 0.00 O ATOM 139 CB TYR A 13 -4.614 -3.469 -6.635 1.00 0.00 C ATOM 140 CG TYR A 13 -5.897 -2.902 -7.202 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.132 -3.289 -6.697 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.872 -1.979 -8.240 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.306 -2.774 -7.212 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.041 -1.458 -8.760 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.256 -1.859 -8.243 1.00 0.00 C ATOM 146 OH TYR A 13 -9.423 -1.343 -8.758 1.00 0.00 O ATOM 0 H TYR A 13 -5.548 -5.946 -6.231 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.997 -4.593 -8.360 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.743 -3.641 -5.566 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.820 -2.730 -6.746 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.175 -4.004 -5.889 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.923 -1.663 -8.647 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.258 -3.086 -6.809 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -7.004 -0.741 -9.567 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.212 -0.712 -9.477 1.00 0.00 H new ATOM 156 N GLY A 14 -1.776 -5.113 -7.394 1.00 0.00 N ATOM 157 CA GLY A 14 -0.487 -5.548 -6.889 1.00 0.00 C ATOM 158 C GLY A 14 0.581 -4.481 -7.030 1.00 0.00 C ATOM 159 O GLY A 14 0.710 -3.857 -8.084 1.00 0.00 O ATOM 0 H GLY A 14 -1.753 -4.693 -8.323 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.586 -5.823 -5.839 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.174 -6.444 -7.425 1.00 0.00 H new ATOM 163 N CYS A 15 1.347 -4.269 -5.966 1.00 0.00 N ATOM 164 CA CYS A 15 2.408 -3.269 -5.974 1.00 0.00 C ATOM 165 C CYS A 15 3.600 -3.746 -6.799 1.00 0.00 C ATOM 166 O CYS A 15 4.459 -4.474 -6.303 1.00 0.00 O ATOM 167 CB CYS A 15 2.855 -2.958 -4.544 1.00 0.00 C ATOM 168 SG CYS A 15 3.826 -1.425 -4.385 1.00 0.00 S ATOM 0 H CYS A 15 1.253 -4.777 -5.086 1.00 0.00 H new ATOM 0 HA CYS A 15 2.013 -2.361 -6.430 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.973 -2.885 -3.907 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.449 -3.792 -4.171 1.00 0.00 H new ATOM 0 HG CYS A 15 3.054 -0.399 -4.588 1.00 0.00 H new ATOM 173 N ASN A 16 3.643 -3.331 -8.061 1.00 0.00 N ATOM 174 CA ASN A 16 4.729 -3.716 -8.955 1.00 0.00 C ATOM 175 C ASN A 16 6.082 -3.325 -8.368 1.00 0.00 C ATOM 176 O ASN A 16 7.112 -3.897 -8.724 1.00 0.00 O ATOM 177 CB ASN A 16 4.546 -3.060 -10.325 1.00 0.00 C ATOM 178 CG ASN A 16 3.133 -3.210 -10.854 1.00 0.00 C ATOM 179 OD1 ASN A 16 2.370 -2.245 -10.901 1.00 0.00 O ATOM 180 ND2 ASN A 16 2.777 -4.425 -11.255 1.00 0.00 N ATOM 0 H ASN A 16 2.939 -2.729 -8.487 1.00 0.00 H new ATOM 0 HA ASN A 16 4.703 -4.799 -9.072 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.794 -2.001 -10.254 1.00 0.00 H new ATOM 0 HB3 ASN A 16 5.245 -3.504 -11.034 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.838 -4.587 -11.620 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.442 -5.196 -11.198 1.00 0.00 H new ATOM 187 N GLU A 17 6.070 -2.347 -7.467 1.00 0.00 N ATOM 188 CA GLU A 17 7.296 -1.880 -6.832 1.00 0.00 C ATOM 189 C GLU A 17 7.895 -2.965 -5.940 1.00 0.00 C ATOM 190 O GLU A 17 8.986 -3.470 -6.205 1.00 0.00 O ATOM 191 CB GLU A 17 7.022 -0.621 -6.007 1.00 0.00 C ATOM 192 CG GLU A 17 6.941 0.647 -6.840 1.00 0.00 C ATOM 193 CD GLU A 17 8.296 1.098 -7.350 1.00 0.00 C ATOM 194 OE1 GLU A 17 9.167 1.420 -6.515 1.00 0.00 O ATOM 195 OE2 GLU A 17 8.484 1.128 -8.584 1.00 0.00 O ATOM 0 H GLU A 17 5.225 -1.864 -7.161 1.00 0.00 H new ATOM 0 HA GLU A 17 8.013 -1.642 -7.618 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.086 -0.749 -5.464 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.809 -0.507 -5.262 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.276 0.479 -7.687 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.499 1.443 -6.241 1.00 0.00 H new ATOM 202 N CYS A 18 7.172 -3.318 -4.882 1.00 0.00 N ATOM 203 CA CYS A 18 7.630 -4.341 -3.951 1.00 0.00 C ATOM 204 C CYS A 18 6.892 -5.657 -4.181 1.00 0.00 C ATOM 205 O CYS A 18 7.503 -6.723 -4.237 1.00 0.00 O ATOM 206 CB CYS A 18 7.425 -3.875 -2.508 1.00 0.00 C ATOM 207 SG CYS A 18 5.682 -3.602 -2.055 1.00 0.00 S ATOM 0 H CYS A 18 6.267 -2.910 -4.649 1.00 0.00 H new ATOM 0 HA CYS A 18 8.693 -4.506 -4.126 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.852 -4.617 -1.834 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.978 -2.949 -2.355 1.00 0.00 H new ATOM 0 HG CYS A 18 5.122 -2.825 -2.934 1.00 0.00 H new ATOM 212 N GLY A 19 5.571 -5.572 -4.315 1.00 0.00 N ATOM 213 CA GLY A 19 4.771 -6.762 -4.538 1.00 0.00 C ATOM 214 C GLY A 19 3.489 -6.759 -3.729 1.00 0.00 C ATOM 215 O GLY A 19 2.469 -7.292 -4.166 1.00 0.00 O ATOM 0 H GLY A 19 5.042 -4.701 -4.273 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.528 -6.839 -5.598 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.358 -7.644 -4.280 1.00 0.00 H new ATOM 219 N LYS A 20 3.540 -6.157 -2.546 1.00 0.00 N ATOM 220 CA LYS A 20 2.374 -6.086 -1.672 1.00 0.00 C ATOM 221 C LYS A 20 1.100 -5.864 -2.482 1.00 0.00 C ATOM 222 O LYS A 20 1.051 -4.998 -3.356 1.00 0.00 O ATOM 223 CB LYS A 20 2.545 -4.960 -0.650 1.00 0.00 C ATOM 224 CG LYS A 20 3.311 -5.377 0.593 1.00 0.00 C ATOM 225 CD LYS A 20 3.878 -4.175 1.328 1.00 0.00 C ATOM 226 CE LYS A 20 4.137 -4.489 2.794 1.00 0.00 C ATOM 227 NZ LYS A 20 4.711 -3.322 3.519 1.00 0.00 N ATOM 0 H LYS A 20 4.376 -5.711 -2.170 1.00 0.00 H new ATOM 0 HA LYS A 20 2.287 -7.036 -1.145 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.064 -4.127 -1.124 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.561 -4.596 -0.355 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.651 -5.933 1.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.122 -6.049 0.313 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.807 -3.861 0.852 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.183 -3.339 1.251 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.204 -4.790 3.271 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.820 -5.335 2.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.873 -3.577 4.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.614 -3.050 3.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.048 -2.522 3.470 1.00 0.00 H new ATOM 241 N THR A 21 0.071 -6.651 -2.184 1.00 0.00 N ATOM 242 CA THR A 21 -1.203 -6.539 -2.884 1.00 0.00 C ATOM 243 C THR A 21 -2.234 -5.804 -2.035 1.00 0.00 C ATOM 244 O THR A 21 -2.151 -5.797 -0.807 1.00 0.00 O ATOM 245 CB THR A 21 -1.760 -7.925 -3.261 1.00 0.00 C ATOM 246 OG1 THR A 21 -1.901 -8.732 -2.086 1.00 0.00 O ATOM 247 CG2 THR A 21 -0.845 -8.624 -4.255 1.00 0.00 C ATOM 0 H THR A 21 0.095 -7.372 -1.463 1.00 0.00 H new ATOM 0 HA THR A 21 -1.014 -5.971 -3.795 1.00 0.00 H new ATOM 0 HB THR A 21 -2.736 -7.786 -3.726 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.257 -9.611 -2.334 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.259 -9.601 -4.506 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.762 -8.021 -5.160 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.143 -8.752 -3.813 1.00 0.00 H new ATOM 255 N PHE A 22 -3.206 -5.185 -2.698 1.00 0.00 N ATOM 256 CA PHE A 22 -4.254 -4.446 -2.004 1.00 0.00 C ATOM 257 C PHE A 22 -5.624 -4.755 -2.600 1.00 0.00 C ATOM 258 O PHE A 22 -5.737 -5.106 -3.774 1.00 0.00 O ATOM 259 CB PHE A 22 -3.980 -2.942 -2.077 1.00 0.00 C ATOM 260 CG PHE A 22 -2.735 -2.523 -1.350 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.492 -2.646 -1.950 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.807 -2.005 -0.067 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.344 -2.262 -1.282 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.663 -1.618 0.606 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.430 -1.746 -0.003 1.00 0.00 C ATOM 0 H PHE A 22 -3.289 -5.181 -3.715 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.254 -4.758 -0.960 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.897 -2.646 -3.123 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.832 -2.405 -1.661 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.419 -3.046 -2.950 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.769 -1.902 0.413 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.619 -2.365 -1.759 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.733 -1.216 1.606 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.465 -1.443 0.520 1.00 0.00 H new ATOM 275 N SER A 23 -6.662 -4.623 -1.781 1.00 0.00 N ATOM 276 CA SER A 23 -8.025 -4.892 -2.225 1.00 0.00 C ATOM 277 C SER A 23 -8.440 -3.920 -3.325 1.00 0.00 C ATOM 278 O SER A 23 -9.035 -4.318 -4.326 1.00 0.00 O ATOM 279 CB SER A 23 -8.997 -4.792 -1.047 1.00 0.00 C ATOM 280 OG SER A 23 -9.024 -3.477 -0.519 1.00 0.00 O ATOM 0 H SER A 23 -6.586 -4.331 -0.807 1.00 0.00 H new ATOM 0 HA SER A 23 -8.056 -5.904 -2.628 1.00 0.00 H new ATOM 0 HB2 SER A 23 -9.998 -5.078 -1.372 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.702 -5.494 -0.267 1.00 0.00 H new ATOM 0 HG SER A 23 -9.653 -3.439 0.231 1.00 0.00 H new ATOM 286 N GLN A 24 -8.120 -2.645 -3.131 1.00 0.00 N ATOM 287 CA GLN A 24 -8.460 -1.616 -4.106 1.00 0.00 C ATOM 288 C GLN A 24 -7.246 -0.752 -4.432 1.00 0.00 C ATOM 289 O GLN A 24 -6.211 -0.842 -3.771 1.00 0.00 O ATOM 290 CB GLN A 24 -9.598 -0.739 -3.579 1.00 0.00 C ATOM 291 CG GLN A 24 -9.183 0.175 -2.437 1.00 0.00 C ATOM 292 CD GLN A 24 -10.369 0.791 -1.722 1.00 0.00 C ATOM 293 OE1 GLN A 24 -10.458 2.011 -1.580 1.00 0.00 O ATOM 294 NE2 GLN A 24 -11.289 -0.052 -1.267 1.00 0.00 N ATOM 0 H GLN A 24 -7.626 -2.300 -2.308 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.786 -2.112 -5.020 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.986 -0.132 -4.397 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.413 -1.379 -3.243 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.587 -0.391 -1.722 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.545 0.969 -2.826 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.175 -1.056 -1.407 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.110 0.304 -0.778 1.00 0.00 H new ATOM 303 N LYS A 25 -7.379 0.086 -5.455 1.00 0.00 N ATOM 304 CA LYS A 25 -6.294 0.967 -5.869 1.00 0.00 C ATOM 305 C LYS A 25 -6.138 2.132 -4.896 1.00 0.00 C ATOM 306 O LYS A 25 -5.037 2.417 -4.425 1.00 0.00 O ATOM 307 CB LYS A 25 -6.552 1.499 -7.280 1.00 0.00 C ATOM 308 CG LYS A 25 -5.597 2.604 -7.698 1.00 0.00 C ATOM 309 CD LYS A 25 -5.987 3.201 -9.039 1.00 0.00 C ATOM 310 CE LYS A 25 -5.537 2.320 -10.194 1.00 0.00 C ATOM 311 NZ LYS A 25 -4.055 2.313 -10.341 1.00 0.00 N ATOM 0 H LYS A 25 -8.229 0.173 -6.013 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.370 0.389 -5.868 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.474 0.675 -7.990 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.574 1.873 -7.337 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.590 3.386 -6.939 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.583 2.207 -7.756 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.068 3.331 -9.080 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.542 4.191 -9.141 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -5.891 1.302 -10.033 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -5.992 2.673 -11.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.803 2.001 -11.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.686 3.272 -10.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.640 1.661 -9.645 1.00 0.00 H new ATOM 325 N SER A 26 -7.248 2.801 -4.599 1.00 0.00 N ATOM 326 CA SER A 26 -7.233 3.937 -3.684 1.00 0.00 C ATOM 327 C SER A 26 -6.237 3.709 -2.551 1.00 0.00 C ATOM 328 O SER A 26 -5.593 4.646 -2.079 1.00 0.00 O ATOM 329 CB SER A 26 -8.631 4.173 -3.109 1.00 0.00 C ATOM 330 OG SER A 26 -8.637 5.276 -2.219 1.00 0.00 O ATOM 0 H SER A 26 -8.168 2.576 -4.978 1.00 0.00 H new ATOM 0 HA SER A 26 -6.924 4.819 -4.244 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.336 4.353 -3.921 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.968 3.278 -2.586 1.00 0.00 H new ATOM 0 HG SER A 26 -9.542 5.407 -1.866 1.00 0.00 H new ATOM 336 N ILE A 27 -6.116 2.458 -2.121 1.00 0.00 N ATOM 337 CA ILE A 27 -5.198 2.106 -1.044 1.00 0.00 C ATOM 338 C ILE A 27 -3.773 1.952 -1.566 1.00 0.00 C ATOM 339 O ILE A 27 -2.845 2.586 -1.063 1.00 0.00 O ATOM 340 CB ILE A 27 -5.622 0.800 -0.347 1.00 0.00 C ATOM 341 CG1 ILE A 27 -7.066 0.905 0.147 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.683 0.487 0.808 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.580 -0.366 0.786 1.00 0.00 C ATOM 0 H ILE A 27 -6.642 1.671 -2.501 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.232 2.921 -0.321 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.563 -0.015 -1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.136 1.719 0.869 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.710 1.166 -0.692 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -4.996 -0.439 1.291 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.667 0.374 0.430 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.713 1.301 1.532 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.609 -0.219 1.113 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.542 -1.179 0.061 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -6.959 -0.618 1.646 1.00 0.00 H new ATOM 355 N LEU A 28 -3.608 1.108 -2.577 1.00 0.00 N ATOM 356 CA LEU A 28 -2.296 0.871 -3.170 1.00 0.00 C ATOM 357 C LEU A 28 -1.624 2.187 -3.549 1.00 0.00 C ATOM 358 O LEU A 28 -0.469 2.429 -3.202 1.00 0.00 O ATOM 359 CB LEU A 28 -2.425 -0.024 -4.404 1.00 0.00 C ATOM 360 CG LEU A 28 -1.261 0.027 -5.394 1.00 0.00 C ATOM 361 CD1 LEU A 28 0.009 -0.509 -4.754 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.598 -0.758 -6.654 1.00 0.00 C ATOM 0 H LEU A 28 -4.366 0.576 -3.004 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.675 0.368 -2.428 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.547 -1.054 -4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.338 0.250 -4.933 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.091 1.067 -5.672 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.826 -0.465 -5.474 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.260 0.095 -3.882 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.147 -1.543 -4.446 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.758 -0.711 -7.347 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.795 -1.798 -6.393 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.482 -0.328 -7.125 1.00 0.00 H new ATOM 374 N SER A 29 -2.358 3.035 -4.263 1.00 0.00 N ATOM 375 CA SER A 29 -1.833 4.326 -4.692 1.00 0.00 C ATOM 376 C SER A 29 -1.045 4.992 -3.568 1.00 0.00 C ATOM 377 O SER A 29 0.110 5.377 -3.749 1.00 0.00 O ATOM 378 CB SER A 29 -2.975 5.241 -5.141 1.00 0.00 C ATOM 379 OG SER A 29 -3.389 4.929 -6.460 1.00 0.00 O ATOM 0 H SER A 29 -3.317 2.851 -4.556 1.00 0.00 H new ATOM 0 HA SER A 29 -1.161 4.156 -5.533 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.818 5.138 -4.458 1.00 0.00 H new ATOM 0 HB3 SER A 29 -2.652 6.281 -5.094 1.00 0.00 H new ATOM 0 HG SER A 29 -4.120 5.526 -6.723 1.00 0.00 H new ATOM 385 N ALA A 30 -1.678 5.125 -2.407 1.00 0.00 N ATOM 386 CA ALA A 30 -1.037 5.742 -1.253 1.00 0.00 C ATOM 387 C ALA A 30 0.221 4.980 -0.851 1.00 0.00 C ATOM 388 O ALA A 30 1.234 5.579 -0.490 1.00 0.00 O ATOM 389 CB ALA A 30 -2.009 5.815 -0.085 1.00 0.00 C ATOM 0 H ALA A 30 -2.635 4.813 -2.241 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.743 6.755 -1.530 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.516 6.278 0.770 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.876 6.410 -0.370 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -2.332 4.809 0.183 1.00 0.00 H new ATOM 395 N HIS A 31 0.149 3.654 -0.915 1.00 0.00 N ATOM 396 CA HIS A 31 1.282 2.809 -0.557 1.00 0.00 C ATOM 397 C HIS A 31 2.425 2.982 -1.553 1.00 0.00 C ATOM 398 O HIS A 31 3.574 2.655 -1.255 1.00 0.00 O ATOM 399 CB HIS A 31 0.855 1.342 -0.503 1.00 0.00 C ATOM 400 CG HIS A 31 2.003 0.381 -0.550 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.682 -0.036 0.575 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.591 -0.246 -1.596 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.638 -0.877 0.223 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.604 -1.022 -1.089 1.00 0.00 N ATOM 0 H HIS A 31 -0.682 3.142 -1.211 1.00 0.00 H new ATOM 0 HA HIS A 31 1.633 3.114 0.429 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.286 1.171 0.411 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.185 1.136 -1.338 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.315 -0.153 -2.636 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.330 -1.363 0.894 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.229 -1.614 -1.637 1.00 0.00 H new ATOM 412 N GLN A 32 2.101 3.496 -2.734 1.00 0.00 N ATOM 413 CA GLN A 32 3.101 3.711 -3.774 1.00 0.00 C ATOM 414 C GLN A 32 3.834 5.031 -3.560 1.00 0.00 C ATOM 415 O GLN A 32 4.918 5.244 -4.102 1.00 0.00 O ATOM 416 CB GLN A 32 2.443 3.697 -5.155 1.00 0.00 C ATOM 417 CG GLN A 32 2.128 2.300 -5.665 1.00 0.00 C ATOM 418 CD GLN A 32 1.816 2.278 -7.149 1.00 0.00 C ATOM 419 OE1 GLN A 32 2.661 1.915 -7.967 1.00 0.00 O ATOM 420 NE2 GLN A 32 0.597 2.666 -7.503 1.00 0.00 N ATOM 0 H GLN A 32 1.154 3.772 -2.995 1.00 0.00 H new ATOM 0 HA GLN A 32 3.827 2.900 -3.717 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.521 4.277 -5.115 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.101 4.195 -5.867 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.976 1.645 -5.466 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.278 1.899 -5.113 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.072 2.959 -6.791 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.329 2.671 -8.487 1.00 0.00 H new ATOM 429 N ARG A 33 3.235 5.913 -2.767 1.00 0.00 N ATOM 430 CA ARG A 33 3.831 7.213 -2.482 1.00 0.00 C ATOM 431 C ARG A 33 5.190 7.052 -1.808 1.00 0.00 C ATOM 432 O ARG A 33 6.090 7.871 -1.997 1.00 0.00 O ATOM 433 CB ARG A 33 2.902 8.039 -1.592 1.00 0.00 C ATOM 434 CG ARG A 33 1.659 8.542 -2.308 1.00 0.00 C ATOM 435 CD ARG A 33 0.981 9.659 -1.530 1.00 0.00 C ATOM 436 NE ARG A 33 -0.295 10.046 -2.128 1.00 0.00 N ATOM 437 CZ ARG A 33 -0.398 10.699 -3.279 1.00 0.00 C ATOM 438 NH1 ARG A 33 0.692 11.037 -3.954 1.00 0.00 N ATOM 439 NH2 ARG A 33 -1.595 11.016 -3.758 1.00 0.00 N ATOM 0 H ARG A 33 2.337 5.751 -2.310 1.00 0.00 H new ATOM 0 HA ARG A 33 3.974 7.735 -3.428 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.599 7.434 -0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.454 8.892 -1.198 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.930 8.901 -3.301 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.960 7.718 -2.447 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.817 9.337 -0.502 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.641 10.526 -1.491 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.153 9.801 -1.634 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.613 10.795 -3.589 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.609 11.539 -4.838 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.436 10.758 -3.241 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.674 11.518 -4.643 1.00 0.00 H new ATOM 453 N THR A 34 5.332 5.991 -1.019 1.00 0.00 N ATOM 454 CA THR A 34 6.579 5.724 -0.315 1.00 0.00 C ATOM 455 C THR A 34 7.504 4.845 -1.149 1.00 0.00 C ATOM 456 O THR A 34 8.396 4.184 -0.617 1.00 0.00 O ATOM 457 CB THR A 34 6.323 5.038 1.041 1.00 0.00 C ATOM 458 OG1 THR A 34 7.543 4.957 1.787 1.00 0.00 O ATOM 459 CG2 THR A 34 5.752 3.642 0.842 1.00 0.00 C ATOM 0 H THR A 34 4.598 5.303 -0.852 1.00 0.00 H new ATOM 0 HA THR A 34 7.057 6.688 -0.142 1.00 0.00 H new ATOM 0 HB THR A 34 5.598 5.635 1.594 1.00 0.00 H new ATOM 0 HG1 THR A 34 8.270 4.671 1.195 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.580 3.178 1.813 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.809 3.709 0.299 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.458 3.038 0.271 1.00 0.00 H new ATOM 467 N HIS A 35 7.287 4.843 -2.461 1.00 0.00 N ATOM 468 CA HIS A 35 8.103 4.046 -3.370 1.00 0.00 C ATOM 469 C HIS A 35 8.776 4.932 -4.414 1.00 0.00 C ATOM 470 O HIS A 35 9.987 4.854 -4.622 1.00 0.00 O ATOM 471 CB HIS A 35 7.246 2.984 -4.060 1.00 0.00 C ATOM 472 CG HIS A 35 7.082 1.731 -3.256 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.143 0.934 -2.880 1.00 0.00 N ATOM 474 CD2 HIS A 35 5.973 1.140 -2.755 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.692 -0.094 -2.183 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.379 0.007 -2.093 1.00 0.00 N ATOM 0 H HIS A 35 6.553 5.384 -2.918 1.00 0.00 H new ATOM 0 HA HIS A 35 8.878 3.552 -2.785 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.262 3.403 -4.269 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.696 2.733 -5.020 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.957 1.493 -2.857 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.295 -0.883 -1.759 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.766 -0.650 -1.610 1.00 0.00 H new