USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 200 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 -149:sc= -0.157 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -1.34 USER MOD Set 1.3: A 20 LYS NZ :NH3+ -161:sc= -0.0797 (180deg=0) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.5 K(o=-3.6,f=-1.4) USER MOD Set 1.5: A 32 GLN : amide:sc= -0.292 K(o=-3.6,f=-1.4) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -0.23 K(o=-3.6,f=-1.5) USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= -0.0026 (180deg=-0.099) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -3.4! K(o=-3.4!,f=-0.94) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 119 N LYS A 11 12.389 -5.643 -2.024 1.00 0.00 N ATOM 120 CA LYS A 11 11.111 -6.320 -1.838 1.00 0.00 C ATOM 121 C LYS A 11 10.346 -6.410 -3.154 1.00 0.00 C ATOM 122 O LYS A 11 10.510 -5.585 -4.053 1.00 0.00 O ATOM 123 CB LYS A 11 10.268 -5.583 -0.795 1.00 0.00 C ATOM 124 CG LYS A 11 10.635 -5.929 0.638 1.00 0.00 C ATOM 125 CD LYS A 11 11.713 -5.004 1.176 1.00 0.00 C ATOM 126 CE LYS A 11 12.301 -5.530 2.477 1.00 0.00 C ATOM 127 NZ LYS A 11 13.179 -6.712 2.250 1.00 0.00 N ATOM 0 HA LYS A 11 11.312 -7.332 -1.486 1.00 0.00 H new ATOM 0 HB2 LYS A 11 10.382 -4.509 -0.941 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.216 -5.817 -0.959 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.748 -5.861 1.268 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.982 -6.961 0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 11 12.505 -4.897 0.435 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.293 -4.011 1.340 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.874 -4.740 2.963 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.494 -5.802 3.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 13.704 -6.927 3.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.596 -7.532 1.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 13.850 -6.504 1.483 1.00 0.00 H new ATOM 141 N PRO A 12 9.489 -7.435 -3.273 1.00 0.00 N ATOM 142 CA PRO A 12 8.680 -7.656 -4.475 1.00 0.00 C ATOM 143 C PRO A 12 7.593 -6.600 -4.644 1.00 0.00 C ATOM 144 O PRO A 12 7.436 -6.023 -5.721 1.00 0.00 O ATOM 145 CB PRO A 12 8.055 -9.032 -4.235 1.00 0.00 C ATOM 146 CG PRO A 12 8.030 -9.183 -2.753 1.00 0.00 C ATOM 147 CD PRO A 12 9.244 -8.458 -2.242 1.00 0.00 C ATOM 0 HA PRO A 12 9.278 -7.597 -5.385 1.00 0.00 H new ATOM 0 HB2 PRO A 12 7.051 -9.090 -4.656 1.00 0.00 H new ATOM 0 HB3 PRO A 12 8.643 -9.821 -4.704 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.117 -8.760 -2.333 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.055 -10.235 -2.467 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.063 -8.009 -1.265 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.096 -9.129 -2.131 1.00 0.00 H new ATOM 155 N TYR A 13 6.845 -6.351 -3.575 1.00 0.00 N ATOM 156 CA TYR A 13 5.772 -5.365 -3.606 1.00 0.00 C ATOM 157 C TYR A 13 6.330 -3.948 -3.517 1.00 0.00 C ATOM 158 O TYR A 13 7.302 -3.697 -2.806 1.00 0.00 O ATOM 159 CB TYR A 13 4.791 -5.612 -2.459 1.00 0.00 C ATOM 160 CG TYR A 13 4.113 -6.962 -2.521 1.00 0.00 C ATOM 161 CD1 TYR A 13 2.969 -7.153 -3.286 1.00 0.00 C ATOM 162 CD2 TYR A 13 4.618 -8.048 -1.817 1.00 0.00 C ATOM 163 CE1 TYR A 13 2.346 -8.384 -3.345 1.00 0.00 C ATOM 164 CE2 TYR A 13 4.003 -9.284 -1.871 1.00 0.00 C ATOM 165 CZ TYR A 13 2.867 -9.447 -2.636 1.00 0.00 C ATOM 166 OH TYR A 13 2.251 -10.676 -2.694 1.00 0.00 O ATOM 0 H TYR A 13 6.962 -6.819 -2.676 1.00 0.00 H new ATOM 0 HA TYR A 13 5.245 -5.469 -4.555 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.324 -5.526 -1.512 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.030 -4.832 -2.469 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.560 -6.324 -3.844 1.00 0.00 H new ATOM 0 HD2 TYR A 13 5.507 -7.924 -1.217 1.00 0.00 H new ATOM 0 HE1 TYR A 13 1.456 -8.514 -3.943 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.409 -10.118 -1.317 1.00 0.00 H new ATOM 0 HH TYR A 13 2.744 -11.316 -2.139 1.00 0.00 H new ATOM 176 N GLU A 14 5.706 -3.026 -4.243 1.00 0.00 N ATOM 177 CA GLU A 14 6.140 -1.634 -4.246 1.00 0.00 C ATOM 178 C GLU A 14 4.944 -0.691 -4.333 1.00 0.00 C ATOM 179 O GLU A 14 3.939 -1.002 -4.974 1.00 0.00 O ATOM 180 CB GLU A 14 7.093 -1.377 -5.416 1.00 0.00 C ATOM 181 CG GLU A 14 8.560 -1.523 -5.050 1.00 0.00 C ATOM 182 CD GLU A 14 9.403 -2.023 -6.207 1.00 0.00 C ATOM 183 OE1 GLU A 14 9.052 -1.725 -7.368 1.00 0.00 O ATOM 184 OE2 GLU A 14 10.412 -2.713 -5.952 1.00 0.00 O ATOM 0 H GLU A 14 4.899 -3.218 -4.836 1.00 0.00 H new ATOM 0 HA GLU A 14 6.664 -1.441 -3.310 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.858 -2.070 -6.224 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.921 -0.371 -5.799 1.00 0.00 H new ATOM 0 HG2 GLU A 14 8.945 -0.560 -4.715 1.00 0.00 H new ATOM 0 HG3 GLU A 14 8.654 -2.213 -4.212 1.00 0.00 H new ATOM 191 N CYS A 15 5.059 0.462 -3.684 1.00 0.00 N ATOM 192 CA CYS A 15 3.988 1.452 -3.685 1.00 0.00 C ATOM 193 C CYS A 15 3.937 2.196 -5.016 1.00 0.00 C ATOM 194 O CYS A 15 4.946 2.725 -5.482 1.00 0.00 O ATOM 195 CB CYS A 15 4.182 2.446 -2.539 1.00 0.00 C ATOM 196 SG CYS A 15 2.751 3.535 -2.248 1.00 0.00 S ATOM 0 H CYS A 15 5.884 0.735 -3.150 1.00 0.00 H new ATOM 0 HA CYS A 15 3.043 0.928 -3.545 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.396 1.893 -1.625 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.056 3.062 -2.750 1.00 0.00 H new ATOM 0 HG CYS A 15 3.163 4.682 -1.796 1.00 0.00 H new ATOM 201 N SER A 16 2.755 2.233 -5.623 1.00 0.00 N ATOM 202 CA SER A 16 2.573 2.909 -6.901 1.00 0.00 C ATOM 203 C SER A 16 2.369 4.408 -6.699 1.00 0.00 C ATOM 204 O SER A 16 1.974 5.120 -7.621 1.00 0.00 O ATOM 205 CB SER A 16 1.377 2.317 -7.650 1.00 0.00 C ATOM 206 OG SER A 16 1.746 1.144 -8.354 1.00 0.00 O ATOM 0 H SER A 16 1.909 1.802 -5.250 1.00 0.00 H new ATOM 0 HA SER A 16 3.475 2.759 -7.494 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.580 2.085 -6.944 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.980 3.054 -8.348 1.00 0.00 H new ATOM 0 HG SER A 16 0.964 0.784 -8.823 1.00 0.00 H new ATOM 212 N GLU A 17 2.641 4.877 -5.486 1.00 0.00 N ATOM 213 CA GLU A 17 2.487 6.291 -5.162 1.00 0.00 C ATOM 214 C GLU A 17 3.844 6.943 -4.913 1.00 0.00 C ATOM 215 O GLU A 17 4.143 8.007 -5.456 1.00 0.00 O ATOM 216 CB GLU A 17 1.594 6.460 -3.931 1.00 0.00 C ATOM 217 CG GLU A 17 0.349 5.589 -3.957 1.00 0.00 C ATOM 218 CD GLU A 17 -0.795 6.229 -4.719 1.00 0.00 C ATOM 219 OE1 GLU A 17 -0.597 6.580 -5.901 1.00 0.00 O ATOM 220 OE2 GLU A 17 -1.888 6.379 -4.134 1.00 0.00 O ATOM 0 H GLU A 17 2.969 4.300 -4.712 1.00 0.00 H new ATOM 0 HA GLU A 17 2.017 6.784 -6.013 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.173 6.225 -3.038 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.294 7.505 -3.851 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.591 4.629 -4.412 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.031 5.386 -2.934 1.00 0.00 H new ATOM 227 N CYS A 18 4.662 6.298 -4.088 1.00 0.00 N ATOM 228 CA CYS A 18 5.986 6.814 -3.765 1.00 0.00 C ATOM 229 C CYS A 18 7.076 5.906 -4.328 1.00 0.00 C ATOM 230 O CYS A 18 8.104 6.378 -4.811 1.00 0.00 O ATOM 231 CB CYS A 18 6.150 6.945 -2.249 1.00 0.00 C ATOM 232 SG CYS A 18 5.904 5.388 -1.337 1.00 0.00 S ATOM 0 H CYS A 18 4.430 5.416 -3.631 1.00 0.00 H new ATOM 0 HA CYS A 18 6.086 7.799 -4.221 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.148 7.326 -2.034 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.440 7.686 -1.880 1.00 0.00 H new ATOM 0 HG CYS A 18 6.065 5.600 -0.065 1.00 0.00 H new ATOM 237 N GLY A 19 6.842 4.598 -4.263 1.00 0.00 N ATOM 238 CA GLY A 19 7.811 3.645 -4.770 1.00 0.00 C ATOM 239 C GLY A 19 8.406 2.784 -3.673 1.00 0.00 C ATOM 240 O GLY A 19 9.408 2.101 -3.883 1.00 0.00 O ATOM 0 H GLY A 19 5.998 4.182 -3.868 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.333 3.005 -5.511 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.611 4.181 -5.281 1.00 0.00 H new ATOM 244 N LYS A 20 7.788 2.817 -2.497 1.00 0.00 N ATOM 245 CA LYS A 20 8.262 2.035 -1.361 1.00 0.00 C ATOM 246 C LYS A 20 8.318 0.551 -1.708 1.00 0.00 C ATOM 247 O LYS A 20 8.080 0.162 -2.851 1.00 0.00 O ATOM 248 CB LYS A 20 7.352 2.253 -0.150 1.00 0.00 C ATOM 249 CG LYS A 20 8.097 2.285 1.173 1.00 0.00 C ATOM 250 CD LYS A 20 7.272 1.673 2.293 1.00 0.00 C ATOM 251 CE LYS A 20 7.607 2.298 3.638 1.00 0.00 C ATOM 252 NZ LYS A 20 6.749 3.480 3.929 1.00 0.00 N ATOM 0 H LYS A 20 6.957 3.377 -2.306 1.00 0.00 H new ATOM 0 HA LYS A 20 9.269 2.371 -1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.812 3.191 -0.276 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.607 1.458 -0.118 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.038 1.743 1.075 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.347 3.315 1.426 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.211 1.809 2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.453 0.599 2.335 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.481 1.555 4.425 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.655 2.598 3.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.197 4.061 4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.633 4.046 3.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.817 3.159 4.260 1.00 0.00 H new ATOM 266 N ALA A 21 8.632 -0.273 -0.714 1.00 0.00 N ATOM 267 CA ALA A 21 8.715 -1.715 -0.914 1.00 0.00 C ATOM 268 C ALA A 21 8.072 -2.468 0.246 1.00 0.00 C ATOM 269 O ALA A 21 8.114 -2.018 1.391 1.00 0.00 O ATOM 270 CB ALA A 21 10.165 -2.141 -1.083 1.00 0.00 C ATOM 0 H ALA A 21 8.833 0.033 0.238 1.00 0.00 H new ATOM 0 HA ALA A 21 8.166 -1.963 -1.823 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.212 -3.220 -1.231 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.594 -1.636 -1.949 1.00 0.00 H new ATOM 0 HB3 ALA A 21 10.730 -1.873 -0.190 1.00 0.00 H new ATOM 276 N PHE A 22 7.476 -3.617 -0.058 1.00 0.00 N ATOM 277 CA PHE A 22 6.823 -4.432 0.959 1.00 0.00 C ATOM 278 C PHE A 22 7.038 -5.917 0.686 1.00 0.00 C ATOM 279 O PHE A 22 7.152 -6.338 -0.466 1.00 0.00 O ATOM 280 CB PHE A 22 5.325 -4.122 1.006 1.00 0.00 C ATOM 281 CG PHE A 22 5.020 -2.657 1.140 1.00 0.00 C ATOM 282 CD1 PHE A 22 5.124 -1.811 0.047 1.00 0.00 C ATOM 283 CD2 PHE A 22 4.630 -2.126 2.359 1.00 0.00 C ATOM 284 CE1 PHE A 22 4.844 -0.463 0.167 1.00 0.00 C ATOM 285 CE2 PHE A 22 4.348 -0.779 2.484 1.00 0.00 C ATOM 286 CZ PHE A 22 4.456 0.054 1.387 1.00 0.00 C ATOM 0 H PHE A 22 7.432 -4.004 -1.001 1.00 0.00 H new ATOM 0 HA PHE A 22 7.268 -4.190 1.924 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.855 -4.501 0.099 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.878 -4.656 1.844 1.00 0.00 H new ATOM 0 HD1 PHE A 22 5.427 -2.210 -0.910 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.546 -2.772 3.221 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.929 0.185 -0.693 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.043 -0.377 3.439 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.237 1.107 1.484 1.00 0.00 H new ATOM 296 N ILE A 23 7.092 -6.707 1.753 1.00 0.00 N ATOM 297 CA ILE A 23 7.292 -8.145 1.630 1.00 0.00 C ATOM 298 C ILE A 23 6.014 -8.841 1.174 1.00 0.00 C ATOM 299 O ILE A 23 6.055 -9.766 0.362 1.00 0.00 O ATOM 300 CB ILE A 23 7.754 -8.766 2.961 1.00 0.00 C ATOM 301 CG1 ILE A 23 8.967 -8.010 3.508 1.00 0.00 C ATOM 302 CG2 ILE A 23 8.082 -10.240 2.773 1.00 0.00 C ATOM 303 CD1 ILE A 23 8.602 -6.859 4.418 1.00 0.00 C ATOM 0 H ILE A 23 7.000 -6.375 2.713 1.00 0.00 H new ATOM 0 HA ILE A 23 8.070 -8.292 0.881 1.00 0.00 H new ATOM 0 HB ILE A 23 6.942 -8.684 3.684 1.00 0.00 H new ATOM 0 HG12 ILE A 23 9.603 -8.707 4.054 1.00 0.00 H new ATOM 0 HG13 ILE A 23 9.555 -7.630 2.673 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.407 -10.664 3.723 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.195 -10.769 2.424 1.00 0.00 H new ATOM 0 HG23 ILE A 23 8.879 -10.344 2.037 1.00 0.00 H new ATOM 0 HD11 ILE A 23 9.511 -6.369 4.768 1.00 0.00 H new ATOM 0 HD12 ILE A 23 7.991 -6.141 3.870 1.00 0.00 H new ATOM 0 HD13 ILE A 23 8.040 -7.235 5.273 1.00 0.00 H new ATOM 315 N ARG A 24 4.881 -8.389 1.700 1.00 0.00 N ATOM 316 CA ARG A 24 3.590 -8.968 1.347 1.00 0.00 C ATOM 317 C ARG A 24 2.593 -7.879 0.961 1.00 0.00 C ATOM 318 O ARG A 24 2.510 -6.841 1.615 1.00 0.00 O ATOM 319 CB ARG A 24 3.039 -9.789 2.514 1.00 0.00 C ATOM 320 CG ARG A 24 4.021 -10.815 3.055 1.00 0.00 C ATOM 321 CD ARG A 24 3.323 -11.854 3.917 1.00 0.00 C ATOM 322 NE ARG A 24 4.260 -12.836 4.457 1.00 0.00 N ATOM 323 CZ ARG A 24 3.978 -13.635 5.481 1.00 0.00 C ATOM 324 NH1 ARG A 24 2.793 -13.568 6.072 1.00 0.00 N ATOM 325 NH2 ARG A 24 4.883 -14.503 5.914 1.00 0.00 N ATOM 0 H ARG A 24 4.830 -7.624 2.372 1.00 0.00 H new ATOM 0 HA ARG A 24 3.736 -9.623 0.488 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.753 -9.113 3.320 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.133 -10.301 2.191 1.00 0.00 H new ATOM 0 HG2 ARG A 24 4.526 -11.309 2.225 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.789 -10.311 3.641 1.00 0.00 H new ATOM 0 HD2 ARG A 24 2.806 -11.356 4.738 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.563 -12.365 3.325 1.00 0.00 H new ATOM 0 HE ARG A 24 5.181 -12.913 4.025 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.095 -12.902 5.741 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.579 -14.182 6.858 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.795 -14.557 5.461 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.667 -15.116 6.700 1.00 0.00 H new ATOM 339 N ASN A 25 1.840 -8.125 -0.106 1.00 0.00 N ATOM 340 CA ASN A 25 0.849 -7.165 -0.580 1.00 0.00 C ATOM 341 C ASN A 25 0.083 -6.552 0.589 1.00 0.00 C ATOM 342 O ASN A 25 0.015 -5.331 0.728 1.00 0.00 O ATOM 343 CB ASN A 25 -0.126 -7.842 -1.545 1.00 0.00 C ATOM 344 CG ASN A 25 -0.674 -6.880 -2.582 1.00 0.00 C ATOM 345 OD1 ASN A 25 -1.037 -7.282 -3.687 1.00 0.00 O ATOM 346 ND2 ASN A 25 -0.734 -5.601 -2.229 1.00 0.00 N ATOM 0 H ASN A 25 1.897 -8.980 -0.659 1.00 0.00 H new ATOM 0 HA ASN A 25 1.374 -6.367 -1.105 1.00 0.00 H new ATOM 0 HB2 ASN A 25 0.379 -8.666 -2.049 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.953 -8.272 -0.980 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.092 -4.907 -2.885 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.422 -5.313 -1.302 1.00 0.00 H new ATOM 353 N SER A 26 -0.491 -7.409 1.427 1.00 0.00 N ATOM 354 CA SER A 26 -1.255 -6.953 2.582 1.00 0.00 C ATOM 355 C SER A 26 -0.580 -5.754 3.241 1.00 0.00 C ATOM 356 O SER A 26 -1.244 -4.806 3.658 1.00 0.00 O ATOM 357 CB SER A 26 -1.411 -8.087 3.597 1.00 0.00 C ATOM 358 OG SER A 26 -2.565 -7.899 4.398 1.00 0.00 O ATOM 0 H SER A 26 -0.441 -8.423 1.328 1.00 0.00 H new ATOM 0 HA SER A 26 -2.242 -6.647 2.236 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.479 -9.041 3.074 1.00 0.00 H new ATOM 0 HB3 SER A 26 -0.527 -8.134 4.233 1.00 0.00 H new ATOM 0 HG SER A 26 -2.643 -8.638 5.037 1.00 0.00 H new ATOM 364 N GLN A 27 0.745 -5.806 3.331 1.00 0.00 N ATOM 365 CA GLN A 27 1.511 -4.725 3.940 1.00 0.00 C ATOM 366 C GLN A 27 1.434 -3.459 3.094 1.00 0.00 C ATOM 367 O GLN A 27 1.093 -2.385 3.593 1.00 0.00 O ATOM 368 CB GLN A 27 2.972 -5.144 4.119 1.00 0.00 C ATOM 369 CG GLN A 27 3.137 -6.547 4.681 1.00 0.00 C ATOM 370 CD GLN A 27 4.391 -6.695 5.520 1.00 0.00 C ATOM 371 OE1 GLN A 27 5.484 -6.319 5.095 1.00 0.00 O ATOM 372 NE2 GLN A 27 4.241 -7.246 6.719 1.00 0.00 N ATOM 0 H GLN A 27 1.310 -6.584 2.990 1.00 0.00 H new ATOM 0 HA GLN A 27 1.078 -4.514 4.918 1.00 0.00 H new ATOM 0 HB2 GLN A 27 3.479 -5.085 3.156 1.00 0.00 H new ATOM 0 HB3 GLN A 27 3.466 -4.435 4.783 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.267 -6.796 5.288 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.168 -7.262 3.859 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.317 -7.543 7.032 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.050 -7.372 7.327 1.00 0.00 H new ATOM 381 N LEU A 28 1.752 -3.590 1.811 1.00 0.00 N ATOM 382 CA LEU A 28 1.719 -2.456 0.894 1.00 0.00 C ATOM 383 C LEU A 28 0.344 -1.796 0.895 1.00 0.00 C ATOM 384 O LEU A 28 0.217 -0.604 1.177 1.00 0.00 O ATOM 385 CB LEU A 28 2.079 -2.909 -0.522 1.00 0.00 C ATOM 386 CG LEU A 28 1.573 -2.021 -1.659 1.00 0.00 C ATOM 387 CD1 LEU A 28 2.161 -0.623 -1.547 1.00 0.00 C ATOM 388 CD2 LEU A 28 1.912 -2.638 -3.009 1.00 0.00 C ATOM 0 H LEU A 28 2.036 -4.471 1.382 1.00 0.00 H new ATOM 0 HA LEU A 28 2.453 -1.725 1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.164 -2.976 -0.596 1.00 0.00 H new ATOM 0 HB3 LEU A 28 1.687 -3.915 -0.671 1.00 0.00 H new ATOM 0 HG LEU A 28 0.489 -1.944 -1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.789 -0.005 -2.365 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.867 -0.180 -0.595 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.248 -0.680 -1.601 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.544 -1.993 -3.807 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.993 -2.746 -3.099 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.442 -3.618 -3.090 1.00 0.00 H new ATOM 400 N ILE A 29 -0.683 -2.578 0.579 1.00 0.00 N ATOM 401 CA ILE A 29 -2.048 -2.069 0.547 1.00 0.00 C ATOM 402 C ILE A 29 -2.313 -1.130 1.718 1.00 0.00 C ATOM 403 O ILE A 29 -2.787 -0.009 1.535 1.00 0.00 O ATOM 404 CB ILE A 29 -3.077 -3.215 0.579 1.00 0.00 C ATOM 405 CG1 ILE A 29 -2.929 -4.098 -0.662 1.00 0.00 C ATOM 406 CG2 ILE A 29 -4.489 -2.657 0.674 1.00 0.00 C ATOM 407 CD1 ILE A 29 -3.518 -5.481 -0.493 1.00 0.00 C ATOM 0 H ILE A 29 -0.595 -3.566 0.342 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.157 -1.519 -0.388 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.889 -3.827 1.461 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.412 -3.607 -1.507 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.871 -4.190 -0.909 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.204 -3.479 0.696 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.587 -2.067 1.585 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.689 -2.024 -0.191 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.377 -6.051 -1.411 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.019 -5.991 0.331 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.583 -5.399 -0.277 1.00 0.00 H new ATOM 419 N VAL A 30 -2.003 -1.595 2.924 1.00 0.00 N ATOM 420 CA VAL A 30 -2.204 -0.796 4.127 1.00 0.00 C ATOM 421 C VAL A 30 -1.501 0.552 4.015 1.00 0.00 C ATOM 422 O VAL A 30 -1.988 1.563 4.524 1.00 0.00 O ATOM 423 CB VAL A 30 -1.690 -1.529 5.380 1.00 0.00 C ATOM 424 CG1 VAL A 30 -1.669 -0.590 6.577 1.00 0.00 C ATOM 425 CG2 VAL A 30 -2.543 -2.754 5.669 1.00 0.00 C ATOM 0 H VAL A 30 -1.611 -2.521 3.094 1.00 0.00 H new ATOM 0 HA VAL A 30 -3.278 -0.635 4.225 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.669 -1.862 5.191 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -1.303 -1.125 7.453 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.011 0.253 6.366 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.677 -0.224 6.770 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -2.165 -3.259 6.558 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.575 -2.447 5.838 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.501 -3.435 4.819 1.00 0.00 H new ATOM 435 N HIS A 31 -0.353 0.561 3.346 1.00 0.00 N ATOM 436 CA HIS A 31 0.418 1.786 3.166 1.00 0.00 C ATOM 437 C HIS A 31 -0.187 2.652 2.065 1.00 0.00 C ATOM 438 O HIS A 31 0.074 3.852 1.994 1.00 0.00 O ATOM 439 CB HIS A 31 1.872 1.454 2.827 1.00 0.00 C ATOM 440 CG HIS A 31 2.693 2.654 2.470 1.00 0.00 C ATOM 441 ND1 HIS A 31 3.294 3.462 3.413 1.00 0.00 N ATOM 442 CD2 HIS A 31 3.013 3.182 1.266 1.00 0.00 C ATOM 443 CE1 HIS A 31 3.947 4.436 2.803 1.00 0.00 C ATOM 444 NE2 HIS A 31 3.792 4.288 1.499 1.00 0.00 N ATOM 0 H HIS A 31 0.064 -0.266 2.919 1.00 0.00 H new ATOM 0 HA HIS A 31 0.389 2.344 4.102 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.329 0.952 3.679 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.891 0.751 1.995 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.711 2.803 0.301 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.511 5.219 3.288 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.187 4.897 0.782 1.00 0.00 H new ATOM 452 N GLN A 32 -0.996 2.034 1.210 1.00 0.00 N ATOM 453 CA GLN A 32 -1.636 2.749 0.113 1.00 0.00 C ATOM 454 C GLN A 32 -2.922 3.424 0.580 1.00 0.00 C ATOM 455 O GLN A 32 -3.370 4.405 -0.014 1.00 0.00 O ATOM 456 CB GLN A 32 -1.940 1.791 -1.040 1.00 0.00 C ATOM 457 CG GLN A 32 -0.699 1.315 -1.779 1.00 0.00 C ATOM 458 CD GLN A 32 -1.005 0.831 -3.182 1.00 0.00 C ATOM 459 OE1 GLN A 32 -2.010 0.157 -3.414 1.00 0.00 O ATOM 460 NE2 GLN A 32 -0.139 1.172 -4.129 1.00 0.00 N ATOM 0 H GLN A 32 -1.223 1.041 1.256 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.948 3.519 -0.235 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.475 0.925 -0.650 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.606 2.286 -1.747 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.024 2.129 -1.829 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.232 0.508 -1.214 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.681 1.731 -3.893 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.293 0.875 -5.092 1.00 0.00 H new ATOM 469 N ARG A 33 -3.510 2.893 1.646 1.00 0.00 N ATOM 470 CA ARG A 33 -4.745 3.443 2.192 1.00 0.00 C ATOM 471 C ARG A 33 -4.588 4.930 2.497 1.00 0.00 C ATOM 472 O ARG A 33 -5.504 5.722 2.270 1.00 0.00 O ATOM 473 CB ARG A 33 -5.146 2.690 3.461 1.00 0.00 C ATOM 474 CG ARG A 33 -5.596 1.261 3.205 1.00 0.00 C ATOM 475 CD ARG A 33 -6.516 0.760 4.308 1.00 0.00 C ATOM 476 NE ARG A 33 -7.313 -0.385 3.877 1.00 0.00 N ATOM 477 CZ ARG A 33 -8.439 -0.762 4.472 1.00 0.00 C ATOM 478 NH1 ARG A 33 -8.900 -0.087 5.516 1.00 0.00 N ATOM 479 NH2 ARG A 33 -9.108 -1.816 4.021 1.00 0.00 N ATOM 0 H ARG A 33 -3.151 2.082 2.150 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.529 3.324 1.445 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.300 2.678 4.149 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.952 3.232 3.956 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.112 1.207 2.247 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.724 0.611 3.134 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.921 0.481 5.178 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.179 1.566 4.621 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.987 -0.925 3.075 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.390 0.724 5.864 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.765 -0.379 5.971 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.757 -2.337 3.217 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.973 -2.105 4.478 1.00 0.00 H new ATOM 493 N THR A 34 -3.422 5.304 3.015 1.00 0.00 N ATOM 494 CA THR A 34 -3.146 6.694 3.353 1.00 0.00 C ATOM 495 C THR A 34 -2.950 7.537 2.098 1.00 0.00 C ATOM 496 O THR A 34 -3.369 8.693 2.043 1.00 0.00 O ATOM 497 CB THR A 34 -1.895 6.818 4.242 1.00 0.00 C ATOM 498 OG1 THR A 34 -1.773 8.158 4.733 1.00 0.00 O ATOM 499 CG2 THR A 34 -0.641 6.441 3.468 1.00 0.00 C ATOM 0 H THR A 34 -2.653 4.662 3.210 1.00 0.00 H new ATOM 0 HA THR A 34 -4.011 7.063 3.903 1.00 0.00 H new ATOM 0 HB THR A 34 -2.005 6.132 5.082 1.00 0.00 H new ATOM 0 HG1 THR A 34 -0.976 8.228 5.299 1.00 0.00 H new ATOM 0 HG21 THR A 34 0.230 6.536 4.117 1.00 0.00 H new ATOM 0 HG22 THR A 34 -0.724 5.411 3.121 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.529 7.105 2.611 1.00 0.00 H new ATOM 507 N HIS A 35 -2.311 6.950 1.091 1.00 0.00 N ATOM 508 CA HIS A 35 -2.060 7.648 -0.165 1.00 0.00 C ATOM 509 C HIS A 35 -3.368 7.947 -0.890 1.00 0.00 C ATOM 510 O HIS A 35 -3.529 9.012 -1.487 1.00 0.00 O ATOM 511 CB HIS A 35 -1.145 6.813 -1.062 1.00 0.00 C ATOM 512 CG HIS A 35 0.313 7.078 -0.843 1.00 0.00 C ATOM 513 ND1 HIS A 35 0.925 8.261 -1.199 1.00 0.00 N ATOM 514 CD2 HIS A 35 1.281 6.305 -0.298 1.00 0.00 C ATOM 515 CE1 HIS A 35 2.207 8.204 -0.884 1.00 0.00 C ATOM 516 NE2 HIS A 35 2.448 7.027 -0.336 1.00 0.00 N ATOM 0 H HIS A 35 -1.958 5.994 1.120 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.568 8.593 0.064 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.344 5.756 -0.886 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.390 7.015 -2.105 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.158 5.306 0.094 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.934 8.986 -1.047 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.355 6.706 0.004 1.00 0.00 H new