USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 195 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 25 ASN : amide:sc= 0.103 K(o=0.2,f=-0.68) USER MOD Set 1.2: A 29 HIS : no HE2:sc= 0.0933 K(o=0.2,f=-0.68) USER MOD Set 2.1: A 15 CYS SG : rot -130:sc= 0.87 USER MOD Set 2.2: A 18 CYS SG : rot -55:sc= -0.621 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.35 K(o=-5.3,f=-10!) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -2.23 K(o=-5.3,f=-6.8) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -1.6! K(o=-1.6!,f=0.49) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.899 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.124 K(o=-0.12,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -8.700 -3.401 3.111 1.00 0.00 N ATOM 100 CA LYS A 11 -9.234 -2.045 3.124 1.00 0.00 C ATOM 101 C LYS A 11 -8.841 -1.292 1.857 1.00 0.00 C ATOM 102 O LYS A 11 -7.841 -1.602 1.207 1.00 0.00 O ATOM 103 CB LYS A 11 -8.731 -1.288 4.356 1.00 0.00 C ATOM 104 CG LYS A 11 -9.401 -1.719 5.649 1.00 0.00 C ATOM 105 CD LYS A 11 -8.945 -0.868 6.823 1.00 0.00 C ATOM 106 CE LYS A 11 -9.851 -1.054 8.031 1.00 0.00 C ATOM 107 NZ LYS A 11 -9.672 -2.393 8.657 1.00 0.00 N ATOM 0 HA LYS A 11 -10.321 -2.111 3.164 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.655 -1.434 4.448 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.896 -0.221 4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.483 -1.643 5.542 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.173 -2.766 5.847 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.922 -1.133 7.090 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.937 0.182 6.531 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.639 -0.278 8.767 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.891 -0.931 7.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.307 -2.481 9.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.898 -3.134 7.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.686 -2.501 8.970 1.00 0.00 H new ATOM 121 N PRO A 12 -9.642 -0.280 1.495 1.00 0.00 N ATOM 122 CA PRO A 12 -9.396 0.539 0.304 1.00 0.00 C ATOM 123 C PRO A 12 -8.172 1.434 0.459 1.00 0.00 C ATOM 124 O PRO A 12 -7.414 1.637 -0.490 1.00 0.00 O ATOM 125 CB PRO A 12 -10.666 1.385 0.187 1.00 0.00 C ATOM 126 CG PRO A 12 -11.204 1.455 1.575 1.00 0.00 C ATOM 127 CD PRO A 12 -10.851 0.145 2.222 1.00 0.00 C ATOM 0 HA PRO A 12 -9.192 -0.072 -0.576 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.445 2.379 -0.203 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.385 0.928 -0.494 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.767 2.291 2.121 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.283 1.609 1.568 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.658 0.263 3.288 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.657 -0.582 2.122 1.00 0.00 H new ATOM 135 N PHE A 13 -7.982 1.967 1.662 1.00 0.00 N ATOM 136 CA PHE A 13 -6.849 2.842 1.940 1.00 0.00 C ATOM 137 C PHE A 13 -5.646 2.036 2.423 1.00 0.00 C ATOM 138 O PHE A 13 -5.598 1.605 3.575 1.00 0.00 O ATOM 139 CB PHE A 13 -7.231 3.888 2.990 1.00 0.00 C ATOM 140 CG PHE A 13 -8.613 4.447 2.804 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.881 5.341 1.780 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.644 4.078 3.653 1.00 0.00 C ATOM 143 CE1 PHE A 13 -10.151 5.857 1.606 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.916 4.590 3.483 1.00 0.00 C ATOM 145 CZ PHE A 13 -11.170 5.482 2.459 1.00 0.00 C ATOM 0 H PHE A 13 -8.598 1.808 2.459 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.577 3.349 1.014 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.159 3.440 3.981 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.510 4.705 2.957 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.088 5.638 1.110 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.451 3.383 4.456 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.346 6.553 0.804 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.711 4.293 4.150 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.163 5.885 2.326 1.00 0.00 H new ATOM 155 N GLN A 14 -4.679 1.838 1.534 1.00 0.00 N ATOM 156 CA GLN A 14 -3.477 1.083 1.869 1.00 0.00 C ATOM 157 C GLN A 14 -2.222 1.877 1.523 1.00 0.00 C ATOM 158 O GLN A 14 -2.197 2.625 0.545 1.00 0.00 O ATOM 159 CB GLN A 14 -3.468 -0.256 1.129 1.00 0.00 C ATOM 160 CG GLN A 14 -4.515 -1.236 1.632 1.00 0.00 C ATOM 161 CD GLN A 14 -4.778 -2.363 0.652 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.897 -2.528 0.165 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.747 -3.145 0.357 1.00 0.00 N ATOM 0 H GLN A 14 -4.704 2.189 0.577 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.482 0.897 2.943 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.632 -0.076 0.067 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.481 -0.709 1.227 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.187 -1.656 2.583 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.445 -0.701 1.823 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.837 -2.972 0.784 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.865 -3.919 -0.297 1.00 0.00 H new ATOM 172 N CYS A 15 -1.181 1.710 2.332 1.00 0.00 N ATOM 173 CA CYS A 15 0.078 2.412 2.113 1.00 0.00 C ATOM 174 C CYS A 15 0.728 1.968 0.805 1.00 0.00 C ATOM 175 O CYS A 15 0.215 1.089 0.114 1.00 0.00 O ATOM 176 CB CYS A 15 1.035 2.162 3.281 1.00 0.00 C ATOM 177 SG CYS A 15 2.242 3.500 3.552 1.00 0.00 S ATOM 0 H CYS A 15 -1.185 1.094 3.145 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.136 3.479 2.049 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.452 2.023 4.191 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.574 1.231 3.103 1.00 0.00 H new ATOM 0 HG CYS A 15 3.437 2.995 3.641 1.00 0.00 H new ATOM 182 N GLU A 16 1.859 2.583 0.475 1.00 0.00 N ATOM 183 CA GLU A 16 2.579 2.251 -0.750 1.00 0.00 C ATOM 184 C GLU A 16 3.964 1.695 -0.434 1.00 0.00 C ATOM 185 O GLU A 16 4.542 0.954 -1.227 1.00 0.00 O ATOM 186 CB GLU A 16 2.704 3.486 -1.644 1.00 0.00 C ATOM 187 CG GLU A 16 2.725 3.163 -3.129 1.00 0.00 C ATOM 188 CD GLU A 16 4.129 2.950 -3.660 1.00 0.00 C ATOM 189 OE1 GLU A 16 5.030 2.644 -2.852 1.00 0.00 O ATOM 190 OE2 GLU A 16 4.326 3.089 -4.886 1.00 0.00 O ATOM 0 H GLU A 16 2.297 3.313 1.037 1.00 0.00 H new ATOM 0 HA GLU A 16 2.012 1.485 -1.278 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.871 4.158 -1.439 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.617 4.021 -1.384 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.132 2.266 -3.310 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.251 3.975 -3.680 1.00 0.00 H new ATOM 197 N GLU A 17 4.490 2.061 0.731 1.00 0.00 N ATOM 198 CA GLU A 17 5.808 1.600 1.152 1.00 0.00 C ATOM 199 C GLU A 17 5.694 0.373 2.052 1.00 0.00 C ATOM 200 O GLU A 17 6.626 -0.425 2.155 1.00 0.00 O ATOM 201 CB GLU A 17 6.553 2.717 1.886 1.00 0.00 C ATOM 202 CG GLU A 17 6.901 3.901 0.999 1.00 0.00 C ATOM 203 CD GLU A 17 7.379 5.102 1.792 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.563 5.118 2.189 1.00 0.00 O ATOM 205 OE2 GLU A 17 6.569 6.026 2.014 1.00 0.00 O ATOM 0 H GLU A 17 4.024 2.675 1.399 1.00 0.00 H new ATOM 0 HA GLU A 17 6.370 1.323 0.260 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.941 3.065 2.718 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.470 2.311 2.313 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.676 3.605 0.292 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.025 4.182 0.414 1.00 0.00 H new ATOM 212 N CYS A 18 4.544 0.228 2.702 1.00 0.00 N ATOM 213 CA CYS A 18 4.306 -0.900 3.595 1.00 0.00 C ATOM 214 C CYS A 18 2.949 -1.538 3.315 1.00 0.00 C ATOM 215 O CYS A 18 2.592 -2.551 3.914 1.00 0.00 O ATOM 216 CB CYS A 18 4.378 -0.446 5.054 1.00 0.00 C ATOM 217 SG CYS A 18 3.022 0.663 5.556 1.00 0.00 S ATOM 0 H CYS A 18 3.762 0.878 2.627 1.00 0.00 H new ATOM 0 HA CYS A 18 5.082 -1.644 3.415 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.371 -1.326 5.698 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.328 0.062 5.219 1.00 0.00 H new ATOM 0 HG CYS A 18 2.976 1.684 4.752 1.00 0.00 H new ATOM 222 N GLY A 19 2.195 -0.936 2.399 1.00 0.00 N ATOM 223 CA GLY A 19 0.886 -1.459 2.056 1.00 0.00 C ATOM 224 C GLY A 19 0.117 -1.940 3.270 1.00 0.00 C ATOM 225 O GLY A 19 -0.239 -3.114 3.365 1.00 0.00 O ATOM 0 H GLY A 19 2.468 -0.096 1.889 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.310 -0.685 1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.001 -2.284 1.352 1.00 0.00 H new ATOM 229 N LYS A 20 -0.140 -1.030 4.204 1.00 0.00 N ATOM 230 CA LYS A 20 -0.872 -1.366 5.419 1.00 0.00 C ATOM 231 C LYS A 20 -2.371 -1.158 5.227 1.00 0.00 C ATOM 232 O LYS A 20 -2.829 -0.853 4.125 1.00 0.00 O ATOM 233 CB LYS A 20 -0.375 -0.515 6.590 1.00 0.00 C ATOM 234 CG LYS A 20 0.688 -1.200 7.431 1.00 0.00 C ATOM 235 CD LYS A 20 0.632 -0.746 8.880 1.00 0.00 C ATOM 236 CE LYS A 20 -0.452 -1.481 9.653 1.00 0.00 C ATOM 237 NZ LYS A 20 -0.602 -0.952 11.037 1.00 0.00 N ATOM 0 H LYS A 20 0.148 -0.054 4.142 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.694 -2.418 5.641 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.027 0.421 6.203 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.221 -0.259 7.227 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.552 -2.280 7.382 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.674 -0.984 7.019 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.598 -0.918 9.354 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.444 0.327 8.919 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.401 -1.389 9.124 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.212 -2.543 9.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.350 -1.479 11.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.296 -1.063 11.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.856 0.056 10.998 1.00 0.00 H new ATOM 251 N ARG A 21 -3.130 -1.323 6.305 1.00 0.00 N ATOM 252 CA ARG A 21 -4.577 -1.153 6.255 1.00 0.00 C ATOM 253 C ARG A 21 -5.025 -0.026 7.181 1.00 0.00 C ATOM 254 O ARG A 21 -4.552 0.087 8.312 1.00 0.00 O ATOM 255 CB ARG A 21 -5.279 -2.456 6.643 1.00 0.00 C ATOM 256 CG ARG A 21 -4.988 -3.609 5.696 1.00 0.00 C ATOM 257 CD ARG A 21 -5.137 -4.952 6.393 1.00 0.00 C ATOM 258 NE ARG A 21 -4.012 -5.237 7.280 1.00 0.00 N ATOM 259 CZ ARG A 21 -4.074 -6.092 8.294 1.00 0.00 C ATOM 260 NH1 ARG A 21 -5.201 -6.743 8.549 1.00 0.00 N ATOM 261 NH2 ARG A 21 -3.008 -6.297 9.056 1.00 0.00 N ATOM 0 H ARG A 21 -2.767 -1.574 7.224 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.851 -0.891 5.233 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.973 -2.738 7.650 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.355 -2.284 6.673 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.667 -3.562 4.844 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.976 -3.512 5.303 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.063 -4.961 6.968 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -5.218 -5.741 5.646 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.130 -4.753 7.111 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.023 -6.587 7.965 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.246 -7.399 9.329 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.140 -5.798 8.863 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.056 -6.954 9.835 1.00 0.00 H new ATOM 275 N PHE A 22 -5.939 0.806 6.693 1.00 0.00 N ATOM 276 CA PHE A 22 -6.450 1.925 7.477 1.00 0.00 C ATOM 277 C PHE A 22 -7.926 2.168 7.178 1.00 0.00 C ATOM 278 O PHE A 22 -8.318 2.345 6.024 1.00 0.00 O ATOM 279 CB PHE A 22 -5.643 3.191 7.182 1.00 0.00 C ATOM 280 CG PHE A 22 -4.158 2.997 7.301 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.437 2.423 6.267 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.484 3.389 8.446 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.071 2.242 6.374 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.118 3.212 8.559 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.410 2.638 7.521 1.00 0.00 C ATOM 0 H PHE A 22 -6.341 0.727 5.759 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.348 1.675 8.533 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.877 3.535 6.174 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.955 3.979 7.868 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.948 2.113 5.367 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.033 3.838 9.260 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.520 1.791 5.562 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.605 3.522 9.457 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.342 2.499 7.606 1.00 0.00 H new ATOM 295 N THR A 23 -8.742 2.176 8.228 1.00 0.00 N ATOM 296 CA THR A 23 -10.176 2.396 8.080 1.00 0.00 C ATOM 297 C THR A 23 -10.459 3.720 7.380 1.00 0.00 C ATOM 298 O THR A 23 -11.213 3.769 6.409 1.00 0.00 O ATOM 299 CB THR A 23 -10.889 2.386 9.445 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.492 1.234 10.197 1.00 0.00 O ATOM 301 CG2 THR A 23 -12.400 2.385 9.266 1.00 0.00 C ATOM 0 H THR A 23 -8.434 2.033 9.190 1.00 0.00 H new ATOM 0 HA THR A 23 -10.561 1.578 7.472 1.00 0.00 H new ATOM 0 HB THR A 23 -10.603 3.288 9.986 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.949 1.236 11.064 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.882 2.378 10.244 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.702 3.278 8.719 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.700 1.498 8.707 1.00 0.00 H new ATOM 309 N GLN A 24 -9.850 4.790 7.880 1.00 0.00 N ATOM 310 CA GLN A 24 -10.039 6.116 7.301 1.00 0.00 C ATOM 311 C GLN A 24 -8.850 6.502 6.428 1.00 0.00 C ATOM 312 O GLN A 24 -7.747 5.984 6.599 1.00 0.00 O ATOM 313 CB GLN A 24 -10.234 7.155 8.407 1.00 0.00 C ATOM 314 CG GLN A 24 -11.560 7.023 9.138 1.00 0.00 C ATOM 315 CD GLN A 24 -12.663 7.843 8.497 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.948 8.962 8.924 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.291 7.289 7.467 1.00 0.00 N ATOM 0 H GLN A 24 -9.222 4.766 8.684 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.932 6.089 6.676 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.421 7.064 9.127 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.165 8.153 7.973 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -11.857 5.974 9.158 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.433 7.338 10.174 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.022 6.359 7.146 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.042 7.793 6.996 1.00 0.00 H new ATOM 326 N ASN A 25 -9.082 7.416 5.491 1.00 0.00 N ATOM 327 CA ASN A 25 -8.030 7.871 4.590 1.00 0.00 C ATOM 328 C ASN A 25 -7.034 8.763 5.324 1.00 0.00 C ATOM 329 O ASN A 25 -5.822 8.624 5.159 1.00 0.00 O ATOM 330 CB ASN A 25 -8.636 8.630 3.407 1.00 0.00 C ATOM 331 CG ASN A 25 -7.603 8.977 2.353 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.662 8.220 2.117 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.775 10.129 1.713 1.00 0.00 N ATOM 0 H ASN A 25 -9.989 7.856 5.336 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.500 6.994 4.218 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.423 8.026 2.956 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.105 9.546 3.768 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.112 10.417 0.993 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.570 10.726 1.941 1.00 0.00 H new ATOM 340 N SER A 26 -7.553 9.679 6.135 1.00 0.00 N ATOM 341 CA SER A 26 -6.709 10.596 6.892 1.00 0.00 C ATOM 342 C SER A 26 -5.619 9.837 7.643 1.00 0.00 C ATOM 343 O SER A 26 -4.448 10.214 7.608 1.00 0.00 O ATOM 344 CB SER A 26 -7.555 11.405 7.877 1.00 0.00 C ATOM 345 OG SER A 26 -6.737 12.205 8.714 1.00 0.00 O ATOM 0 H SER A 26 -8.554 9.806 6.285 1.00 0.00 H new ATOM 0 HA SER A 26 -6.232 11.278 6.188 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.250 12.040 7.328 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.154 10.729 8.487 1.00 0.00 H new ATOM 0 HG SER A 26 -7.301 12.713 9.333 1.00 0.00 H new ATOM 351 N HIS A 27 -6.015 8.765 8.322 1.00 0.00 N ATOM 352 CA HIS A 27 -5.072 7.951 9.082 1.00 0.00 C ATOM 353 C HIS A 27 -3.892 7.531 8.211 1.00 0.00 C ATOM 354 O HIS A 27 -2.752 7.480 8.675 1.00 0.00 O ATOM 355 CB HIS A 27 -5.773 6.714 9.645 1.00 0.00 C ATOM 356 CG HIS A 27 -6.375 6.931 10.999 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.315 5.994 12.008 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.053 7.987 11.508 1.00 0.00 C ATOM 359 CE1 HIS A 27 -6.930 6.463 13.079 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.386 7.671 12.802 1.00 0.00 N ATOM 0 H HIS A 27 -6.981 8.440 8.362 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.694 8.552 9.909 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.557 6.404 8.953 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.056 5.895 9.702 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.288 8.906 10.992 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.041 5.946 14.021 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.902 8.272 13.445 1.00 0.00 H new ATOM 368 N LEU A 28 -4.173 7.229 6.949 1.00 0.00 N ATOM 369 CA LEU A 28 -3.135 6.812 6.012 1.00 0.00 C ATOM 370 C LEU A 28 -2.205 7.973 5.677 1.00 0.00 C ATOM 371 O LEU A 28 -1.003 7.916 5.941 1.00 0.00 O ATOM 372 CB LEU A 28 -3.766 6.263 4.732 1.00 0.00 C ATOM 373 CG LEU A 28 -2.827 6.103 3.536 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.790 5.026 3.812 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.617 5.775 2.277 1.00 0.00 C ATOM 0 H LEU A 28 -5.111 7.265 6.550 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.548 6.026 6.486 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.206 5.291 4.956 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.583 6.923 4.441 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.307 7.048 3.378 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.131 4.926 2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.203 5.302 4.688 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.292 4.076 3.997 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.932 5.665 1.436 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.165 4.844 2.423 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.321 6.581 2.069 1.00 0.00 H new ATOM 387 N HIS A 29 -2.769 9.028 5.097 1.00 0.00 N ATOM 388 CA HIS A 29 -1.990 10.205 4.729 1.00 0.00 C ATOM 389 C HIS A 29 -0.986 10.556 5.822 1.00 0.00 C ATOM 390 O HIS A 29 0.194 10.774 5.548 1.00 0.00 O ATOM 391 CB HIS A 29 -2.916 11.394 4.469 1.00 0.00 C ATOM 392 CG HIS A 29 -3.580 11.354 3.128 1.00 0.00 C ATOM 393 ND1 HIS A 29 -3.188 12.147 2.070 1.00 0.00 N ATOM 394 CD2 HIS A 29 -4.616 10.609 2.674 1.00 0.00 C ATOM 395 CE1 HIS A 29 -3.955 11.892 1.024 1.00 0.00 C ATOM 396 NE2 HIS A 29 -4.828 10.962 1.364 1.00 0.00 N ATOM 0 H HIS A 29 -3.762 9.092 4.872 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.440 9.976 3.816 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.682 11.423 5.244 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.342 12.317 4.553 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -2.426 12.824 2.091 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -5.172 9.874 3.237 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -3.880 12.364 0.056 1.00 0.00 H new ATOM 404 N SER A 30 -1.463 10.611 7.062 1.00 0.00 N ATOM 405 CA SER A 30 -0.608 10.941 8.196 1.00 0.00 C ATOM 406 C SER A 30 0.360 9.800 8.496 1.00 0.00 C ATOM 407 O SER A 30 1.529 10.029 8.809 1.00 0.00 O ATOM 408 CB SER A 30 -1.458 11.241 9.432 1.00 0.00 C ATOM 409 OG SER A 30 -0.646 11.615 10.532 1.00 0.00 O ATOM 0 H SER A 30 -2.437 10.431 7.306 1.00 0.00 H new ATOM 0 HA SER A 30 -0.029 11.828 7.937 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.162 12.042 9.207 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.048 10.362 9.694 1.00 0.00 H new ATOM 0 HG SER A 30 -1.213 11.803 11.309 1.00 0.00 H new ATOM 415 N HIS A 31 -0.135 8.571 8.398 1.00 0.00 N ATOM 416 CA HIS A 31 0.685 7.393 8.658 1.00 0.00 C ATOM 417 C HIS A 31 1.887 7.351 7.719 1.00 0.00 C ATOM 418 O HIS A 31 2.944 6.829 8.073 1.00 0.00 O ATOM 419 CB HIS A 31 -0.147 6.120 8.498 1.00 0.00 C ATOM 420 CG HIS A 31 0.655 4.931 8.066 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.183 4.017 8.952 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.016 4.508 6.832 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.836 3.084 8.283 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.750 3.359 6.994 1.00 0.00 N ATOM 0 H HIS A 31 -1.100 8.364 8.140 1.00 0.00 H new ATOM 0 HA HIS A 31 1.049 7.453 9.684 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.636 5.894 9.446 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.936 6.301 7.768 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.772 4.985 5.894 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.352 2.240 8.716 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.162 2.807 6.241 1.00 0.00 H new ATOM 432 N GLN A 32 1.717 7.902 6.522 1.00 0.00 N ATOM 433 CA GLN A 32 2.788 7.926 5.533 1.00 0.00 C ATOM 434 C GLN A 32 4.024 8.628 6.085 1.00 0.00 C ATOM 435 O GLN A 32 5.130 8.454 5.572 1.00 0.00 O ATOM 436 CB GLN A 32 2.317 8.625 4.256 1.00 0.00 C ATOM 437 CG GLN A 32 1.199 7.889 3.536 1.00 0.00 C ATOM 438 CD GLN A 32 0.791 8.568 2.244 1.00 0.00 C ATOM 439 OE1 GLN A 32 1.432 9.521 1.800 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.282 8.080 1.632 1.00 0.00 N ATOM 0 H GLN A 32 0.848 8.338 6.213 1.00 0.00 H new ATOM 0 HA GLN A 32 3.053 6.895 5.298 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.977 9.630 4.506 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.164 8.735 3.578 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.520 6.870 3.321 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.333 7.818 4.194 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.783 7.289 2.035 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.605 8.497 0.759 1.00 0.00 H new ATOM 449 N ARG A 33 3.829 9.422 7.133 1.00 0.00 N ATOM 450 CA ARG A 33 4.928 10.152 7.753 1.00 0.00 C ATOM 451 C ARG A 33 5.919 9.191 8.404 1.00 0.00 C ATOM 452 O ARG A 33 7.077 9.540 8.635 1.00 0.00 O ATOM 453 CB ARG A 33 4.392 11.133 8.797 1.00 0.00 C ATOM 454 CG ARG A 33 3.520 12.231 8.209 1.00 0.00 C ATOM 455 CD ARG A 33 3.119 13.249 9.265 1.00 0.00 C ATOM 456 NE ARG A 33 4.091 14.334 9.376 1.00 0.00 N ATOM 457 CZ ARG A 33 4.082 15.410 8.598 1.00 0.00 C ATOM 458 NH1 ARG A 33 3.157 15.546 7.658 1.00 0.00 N ATOM 459 NH2 ARG A 33 5.000 16.355 8.760 1.00 0.00 N ATOM 0 H ARG A 33 2.920 9.576 7.570 1.00 0.00 H new ATOM 0 HA ARG A 33 5.447 10.710 6.973 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.816 10.581 9.540 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.232 11.589 9.320 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.058 12.732 7.404 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.626 11.790 7.769 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.141 13.662 9.017 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.020 12.751 10.229 1.00 0.00 H new ATOM 0 HE ARG A 33 4.816 14.261 10.090 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.449 14.823 7.531 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.153 16.374 7.062 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.713 16.255 9.483 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.992 17.181 8.162 1.00 0.00 H new ATOM 473 N VAL A 34 5.456 7.981 8.699 1.00 0.00 N ATOM 474 CA VAL A 34 6.301 6.970 9.323 1.00 0.00 C ATOM 475 C VAL A 34 7.429 6.543 8.389 1.00 0.00 C ATOM 476 O VAL A 34 8.335 5.811 8.787 1.00 0.00 O ATOM 477 CB VAL A 34 5.486 5.727 9.726 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.354 6.112 10.666 1.00 0.00 C ATOM 479 CG2 VAL A 34 4.946 5.021 8.491 1.00 0.00 C ATOM 0 H VAL A 34 4.500 7.677 8.516 1.00 0.00 H new ATOM 0 HA VAL A 34 6.726 7.423 10.219 1.00 0.00 H new ATOM 0 HB VAL A 34 6.145 5.037 10.253 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.789 5.221 10.940 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.767 6.570 11.565 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.693 6.822 10.168 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.373 4.145 8.794 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.301 5.702 7.935 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.777 4.710 7.858 1.00 0.00 H new ATOM 489 N HIS A 35 7.367 7.008 7.145 1.00 0.00 N ATOM 490 CA HIS A 35 8.384 6.675 6.154 1.00 0.00 C ATOM 491 C HIS A 35 9.123 7.928 5.693 1.00 0.00 C ATOM 492 O HIS A 35 9.937 7.878 4.770 1.00 0.00 O ATOM 493 CB HIS A 35 7.746 5.975 4.953 1.00 0.00 C ATOM 494 CG HIS A 35 6.782 4.894 5.333 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.179 3.685 5.865 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.432 4.844 5.256 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.114 2.938 6.098 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.041 3.619 5.738 1.00 0.00 N ATOM 0 H HIS A 35 6.624 7.616 6.800 1.00 0.00 H new ATOM 0 HA HIS A 35 9.103 6.000 6.619 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.227 6.716 4.344 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.533 5.547 4.332 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.783 5.623 4.884 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.120 1.941 6.512 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.078 3.289 5.807 1.00 0.00 H new