USER MOD reduce.3.24.130724 H: found=0, std=0, add=188, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 184 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 13 CYS SG : rot 130:sc= 0.0758 USER MOD Set 1.2: A 16 CYS SG : rot -52:sc= 0.0181 USER MOD Set 1.3: A 29 HIS : no HD1:sc= 0.0115 X(o=-1.8,f=-2.3) USER MOD Set 1.4: A 33 HIS : no HD1:sc= -1.92 K(o=-1.8,f=-2.8!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.67 K(o=-1.7,f=-3.3) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 32 THR OG1 : rot -69:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 95 N PRO A 10 1.291 10.718 5.130 1.00 0.00 N ATOM 96 CA PRO A 10 1.204 10.437 3.693 1.00 0.00 C ATOM 97 C PRO A 10 1.632 9.013 3.355 1.00 0.00 C ATOM 98 O PRO A 10 1.642 8.619 2.188 1.00 0.00 O ATOM 99 CB PRO A 10 2.173 11.448 3.075 1.00 0.00 C ATOM 100 CG PRO A 10 3.148 11.751 4.160 1.00 0.00 C ATOM 101 CD PRO A 10 2.376 11.662 5.448 1.00 0.00 C ATOM 0 HA PRO A 10 0.183 10.523 3.321 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.672 11.034 2.199 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.651 12.348 2.749 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.975 11.041 4.151 1.00 0.00 H new ATOM 0 HG3 PRO A 10 3.579 12.744 4.031 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.999 11.298 6.265 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.987 12.634 5.752 1.00 0.00 H new ATOM 109 N TYR A 11 1.985 8.247 4.380 1.00 0.00 N ATOM 110 CA TYR A 11 2.416 6.867 4.191 1.00 0.00 C ATOM 111 C TYR A 11 1.560 5.911 5.016 1.00 0.00 C ATOM 112 O TYR A 11 1.797 5.722 6.209 1.00 0.00 O ATOM 113 CB TYR A 11 3.888 6.713 4.576 1.00 0.00 C ATOM 114 CG TYR A 11 4.784 7.776 3.982 1.00 0.00 C ATOM 115 CD1 TYR A 11 5.064 7.796 2.621 1.00 0.00 C ATOM 116 CD2 TYR A 11 5.352 8.760 4.781 1.00 0.00 C ATOM 117 CE1 TYR A 11 5.882 8.765 2.074 1.00 0.00 C ATOM 118 CE2 TYR A 11 6.170 9.734 4.243 1.00 0.00 C ATOM 119 CZ TYR A 11 6.432 9.732 2.889 1.00 0.00 C ATOM 120 OH TYR A 11 7.248 10.700 2.348 1.00 0.00 O ATOM 0 H TYR A 11 1.981 8.558 5.351 1.00 0.00 H new ATOM 0 HA TYR A 11 2.295 6.617 3.137 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.976 6.741 5.662 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.238 5.733 4.253 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.634 7.041 1.980 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.150 8.763 5.842 1.00 0.00 H new ATOM 0 HE1 TYR A 11 6.090 8.765 1.014 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.602 10.493 4.879 1.00 0.00 H new ATOM 0 HH TYR A 11 7.552 11.305 3.056 1.00 0.00 H new ATOM 130 N GLU A 12 0.565 5.310 4.370 1.00 0.00 N ATOM 131 CA GLU A 12 -0.326 4.374 5.044 1.00 0.00 C ATOM 132 C GLU A 12 -0.188 2.972 4.456 1.00 0.00 C ATOM 133 O GLU A 12 0.133 2.810 3.278 1.00 0.00 O ATOM 134 CB GLU A 12 -1.778 4.846 4.931 1.00 0.00 C ATOM 135 CG GLU A 12 -2.741 4.069 5.813 1.00 0.00 C ATOM 136 CD GLU A 12 -4.103 4.726 5.909 1.00 0.00 C ATOM 137 OE1 GLU A 12 -4.931 4.511 4.999 1.00 0.00 O ATOM 138 OE2 GLU A 12 -4.342 5.456 6.894 1.00 0.00 O ATOM 0 H GLU A 12 0.356 5.455 3.382 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.044 4.337 6.096 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.829 5.902 5.194 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.099 4.760 3.893 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.856 3.060 5.418 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.316 3.974 6.812 1.00 0.00 H new ATOM 145 N CYS A 13 -0.433 1.963 5.284 1.00 0.00 N ATOM 146 CA CYS A 13 -0.335 0.575 4.849 1.00 0.00 C ATOM 147 C CYS A 13 -1.590 0.154 4.089 1.00 0.00 C ATOM 148 O CYS A 13 -2.638 0.789 4.200 1.00 0.00 O ATOM 149 CB CYS A 13 -0.122 -0.345 6.052 1.00 0.00 C ATOM 150 SG CYS A 13 0.248 -2.074 5.610 1.00 0.00 S ATOM 0 H CYS A 13 -0.701 2.080 6.261 1.00 0.00 H new ATOM 0 HA CYS A 13 0.521 0.490 4.179 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.696 0.048 6.656 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.016 -0.324 6.675 1.00 0.00 H new ATOM 0 HG CYS A 13 1.303 -2.471 6.257 1.00 0.00 H new ATOM 155 N SER A 14 -1.475 -0.922 3.317 1.00 0.00 N ATOM 156 CA SER A 14 -2.598 -1.426 2.535 1.00 0.00 C ATOM 157 C SER A 14 -3.172 -2.692 3.164 1.00 0.00 C ATOM 158 O SER A 14 -4.359 -2.983 3.026 1.00 0.00 O ATOM 159 CB SER A 14 -2.160 -1.710 1.097 1.00 0.00 C ATOM 160 OG SER A 14 -2.019 -0.508 0.360 1.00 0.00 O ATOM 0 H SER A 14 -0.615 -1.462 3.216 1.00 0.00 H new ATOM 0 HA SER A 14 -3.375 -0.661 2.525 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.213 -2.250 1.102 1.00 0.00 H new ATOM 0 HB3 SER A 14 -2.892 -2.354 0.611 1.00 0.00 H new ATOM 0 HG SER A 14 -1.737 -0.717 -0.555 1.00 0.00 H new ATOM 166 N GLU A 15 -2.318 -3.442 3.855 1.00 0.00 N ATOM 167 CA GLU A 15 -2.740 -4.677 4.504 1.00 0.00 C ATOM 168 C GLU A 15 -3.613 -4.382 5.721 1.00 0.00 C ATOM 169 O GLU A 15 -4.757 -4.829 5.801 1.00 0.00 O ATOM 170 CB GLU A 15 -1.521 -5.500 4.925 1.00 0.00 C ATOM 171 CG GLU A 15 -0.630 -5.906 3.763 1.00 0.00 C ATOM 172 CD GLU A 15 -1.193 -7.073 2.976 1.00 0.00 C ATOM 173 OE1 GLU A 15 -2.429 -7.132 2.805 1.00 0.00 O ATOM 174 OE2 GLU A 15 -0.399 -7.928 2.531 1.00 0.00 O ATOM 0 H GLU A 15 -1.331 -3.216 3.979 1.00 0.00 H new ATOM 0 HA GLU A 15 -3.328 -5.251 3.788 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.933 -4.923 5.639 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.860 -6.397 5.443 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.497 -5.054 3.097 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.357 -6.171 4.142 1.00 0.00 H new ATOM 181 N CYS A 16 -3.064 -3.627 6.666 1.00 0.00 N ATOM 182 CA CYS A 16 -3.789 -3.273 7.880 1.00 0.00 C ATOM 183 C CYS A 16 -4.445 -1.902 7.740 1.00 0.00 C ATOM 184 O CYS A 16 -5.604 -1.716 8.109 1.00 0.00 O ATOM 185 CB CYS A 16 -2.845 -3.278 9.084 1.00 0.00 C ATOM 186 SG CYS A 16 -1.529 -2.021 9.003 1.00 0.00 S ATOM 0 H CYS A 16 -2.118 -3.248 6.614 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.570 -4.017 8.037 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.429 -3.119 9.991 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.387 -4.263 9.169 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.909 -2.114 7.864 1.00 0.00 H new ATOM 191 N GLY A 17 -3.694 -0.944 7.204 1.00 0.00 N ATOM 192 CA GLY A 17 -4.219 0.397 7.025 1.00 0.00 C ATOM 193 C GLY A 17 -3.663 1.377 8.039 1.00 0.00 C ATOM 194 O GLY A 17 -4.316 2.362 8.384 1.00 0.00 O ATOM 0 H GLY A 17 -2.732 -1.073 6.891 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.982 0.745 6.020 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.306 0.372 7.106 1.00 0.00 H new ATOM 198 N LYS A 18 -2.454 1.107 8.519 1.00 0.00 N ATOM 199 CA LYS A 18 -1.809 1.972 9.500 1.00 0.00 C ATOM 200 C LYS A 18 -1.115 3.147 8.817 1.00 0.00 C ATOM 201 O LYS A 18 -0.411 2.972 7.824 1.00 0.00 O ATOM 202 CB LYS A 18 -0.794 1.176 10.323 1.00 0.00 C ATOM 203 CG LYS A 18 -1.416 0.407 11.476 1.00 0.00 C ATOM 204 CD LYS A 18 -0.445 -0.607 12.058 1.00 0.00 C ATOM 205 CE LYS A 18 -1.171 -1.681 12.854 1.00 0.00 C ATOM 206 NZ LYS A 18 -1.459 -1.239 14.247 1.00 0.00 N ATOM 0 H LYS A 18 -1.901 0.295 8.244 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.580 2.364 10.164 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.276 0.476 9.667 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.042 1.860 10.717 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.726 1.104 12.255 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -2.314 -0.105 11.131 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.124 -1.072 11.253 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.272 -0.098 12.702 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.105 -1.935 12.353 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.565 -2.587 12.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.954 -1.998 14.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.566 -1.020 14.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.058 -0.389 14.225 1.00 0.00 H new ATOM 220 N ALA A 19 -1.319 4.344 9.358 1.00 0.00 N ATOM 221 CA ALA A 19 -0.711 5.546 8.802 1.00 0.00 C ATOM 222 C ALA A 19 0.516 5.963 9.607 1.00 0.00 C ATOM 223 O ALA A 19 0.482 5.993 10.838 1.00 0.00 O ATOM 224 CB ALA A 19 -1.725 6.679 8.759 1.00 0.00 C ATOM 0 H ALA A 19 -1.900 4.507 10.180 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.388 5.323 7.785 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -1.257 7.570 8.341 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.570 6.387 8.136 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.075 6.892 9.769 1.00 0.00 H new ATOM 230 N PHE A 20 1.598 6.283 8.905 1.00 0.00 N ATOM 231 CA PHE A 20 2.836 6.696 9.555 1.00 0.00 C ATOM 232 C PHE A 20 3.280 8.068 9.057 1.00 0.00 C ATOM 233 O PHE A 20 2.976 8.460 7.931 1.00 0.00 O ATOM 234 CB PHE A 20 3.939 5.667 9.300 1.00 0.00 C ATOM 235 CG PHE A 20 3.542 4.262 9.655 1.00 0.00 C ATOM 236 CD1 PHE A 20 2.746 3.517 8.801 1.00 0.00 C ATOM 237 CD2 PHE A 20 3.965 3.688 10.843 1.00 0.00 C ATOM 238 CE1 PHE A 20 2.379 2.224 9.125 1.00 0.00 C ATOM 239 CE2 PHE A 20 3.602 2.396 11.172 1.00 0.00 C ATOM 240 CZ PHE A 20 2.807 1.663 10.312 1.00 0.00 C ATOM 0 H PHE A 20 1.642 6.264 7.886 1.00 0.00 H new ATOM 0 HA PHE A 20 2.650 6.761 10.627 1.00 0.00 H new ATOM 0 HB2 PHE A 20 4.221 5.702 8.248 1.00 0.00 H new ATOM 0 HB3 PHE A 20 4.822 5.943 9.876 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.408 3.951 7.872 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.586 4.257 11.520 1.00 0.00 H new ATOM 0 HE1 PHE A 20 1.758 1.653 8.450 1.00 0.00 H new ATOM 0 HE2 PHE A 20 3.939 1.960 12.100 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.521 0.653 10.568 1.00 0.00 H new ATOM 250 N ASN A 21 4.001 8.794 9.905 1.00 0.00 N ATOM 251 CA ASN A 21 4.487 10.123 9.552 1.00 0.00 C ATOM 252 C ASN A 21 5.654 10.034 8.574 1.00 0.00 C ATOM 253 O ASN A 21 5.711 10.773 7.591 1.00 0.00 O ATOM 254 CB ASN A 21 4.917 10.882 10.809 1.00 0.00 C ATOM 255 CG ASN A 21 3.742 11.497 11.544 1.00 0.00 C ATOM 256 OD1 ASN A 21 3.419 12.670 11.350 1.00 0.00 O ATOM 257 ND2 ASN A 21 3.096 10.707 12.393 1.00 0.00 N ATOM 0 H ASN A 21 4.262 8.485 10.841 1.00 0.00 H new ATOM 0 HA ASN A 21 3.673 10.664 9.070 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.445 10.202 11.478 1.00 0.00 H new ATOM 0 HB3 ASN A 21 5.621 11.667 10.533 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.297 11.065 12.916 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.399 9.741 12.522 1.00 0.00 H new ATOM 264 N ARG A 22 6.582 9.124 8.851 1.00 0.00 N ATOM 265 CA ARG A 22 7.749 8.939 7.996 1.00 0.00 C ATOM 266 C ARG A 22 7.600 7.685 7.138 1.00 0.00 C ATOM 267 O ARG A 22 7.115 6.654 7.604 1.00 0.00 O ATOM 268 CB ARG A 22 9.018 8.842 8.843 1.00 0.00 C ATOM 269 CG ARG A 22 9.382 10.139 9.545 1.00 0.00 C ATOM 270 CD ARG A 22 10.163 9.881 10.825 1.00 0.00 C ATOM 271 NE ARG A 22 10.351 11.099 11.607 1.00 0.00 N ATOM 272 CZ ARG A 22 9.404 11.638 12.367 1.00 0.00 C ATOM 273 NH1 ARG A 22 8.210 11.069 12.447 1.00 0.00 N ATOM 274 NH2 ARG A 22 9.652 12.749 13.050 1.00 0.00 N ATOM 0 H ARG A 22 6.549 8.504 9.660 1.00 0.00 H new ATOM 0 HA ARG A 22 7.826 9.803 7.337 1.00 0.00 H new ATOM 0 HB2 ARG A 22 8.887 8.059 9.590 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.848 8.539 8.205 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.975 10.762 8.875 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.474 10.695 9.778 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.636 9.141 11.428 1.00 0.00 H new ATOM 0 HD3 ARG A 22 11.136 9.456 10.577 1.00 0.00 H new ATOM 0 HE ARG A 22 11.259 11.562 11.568 1.00 0.00 H new ATOM 0 HH11 ARG A 22 8.016 10.215 11.924 1.00 0.00 H new ATOM 0 HH12 ARG A 22 7.485 11.485 13.031 1.00 0.00 H new ATOM 0 HH21 ARG A 22 10.570 13.189 12.991 1.00 0.00 H new ATOM 0 HH22 ARG A 22 8.924 13.162 13.633 1.00 0.00 H new ATOM 288 N LYS A 23 8.020 7.782 5.881 1.00 0.00 N ATOM 289 CA LYS A 23 7.935 6.657 4.957 1.00 0.00 C ATOM 290 C LYS A 23 8.692 5.449 5.499 1.00 0.00 C ATOM 291 O LYS A 23 8.136 4.357 5.614 1.00 0.00 O ATOM 292 CB LYS A 23 8.495 7.051 3.588 1.00 0.00 C ATOM 293 CG LYS A 23 8.544 5.902 2.597 1.00 0.00 C ATOM 294 CD LYS A 23 7.163 5.570 2.059 1.00 0.00 C ATOM 295 CE LYS A 23 7.217 4.438 1.044 1.00 0.00 C ATOM 296 NZ LYS A 23 7.677 4.913 -0.291 1.00 0.00 N ATOM 0 H LYS A 23 8.423 8.628 5.479 1.00 0.00 H new ATOM 0 HA LYS A 23 6.885 6.387 4.849 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.884 7.852 3.172 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.501 7.451 3.718 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.205 6.162 1.770 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.969 5.022 3.080 1.00 0.00 H new ATOM 0 HD2 LYS A 23 6.508 5.290 2.884 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.730 6.456 1.595 1.00 0.00 H new ATOM 0 HE2 LYS A 23 7.889 3.659 1.404 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.229 3.988 0.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 7.701 4.113 -0.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 7.022 5.638 -0.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 8.630 5.320 -0.205 1.00 0.00 H new ATOM 310 N ASP A 24 9.961 5.653 5.832 1.00 0.00 N ATOM 311 CA ASP A 24 10.794 4.581 6.365 1.00 0.00 C ATOM 312 C ASP A 24 10.036 3.775 7.415 1.00 0.00 C ATOM 313 O ASP A 24 10.074 2.545 7.413 1.00 0.00 O ATOM 314 CB ASP A 24 12.075 5.155 6.972 1.00 0.00 C ATOM 315 CG ASP A 24 12.808 6.074 6.015 1.00 0.00 C ATOM 316 OD1 ASP A 24 12.664 5.890 4.789 1.00 0.00 O ATOM 317 OD2 ASP A 24 13.526 6.978 6.493 1.00 0.00 O ATOM 0 H ASP A 24 10.436 6.551 5.742 1.00 0.00 H new ATOM 0 HA ASP A 24 11.057 3.916 5.542 1.00 0.00 H new ATOM 0 HB2 ASP A 24 11.829 5.704 7.881 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.734 4.337 7.262 1.00 0.00 H new ATOM 322 N GLN A 25 9.348 4.477 8.310 1.00 0.00 N ATOM 323 CA GLN A 25 8.583 3.826 9.367 1.00 0.00 C ATOM 324 C GLN A 25 7.594 2.822 8.783 1.00 0.00 C ATOM 325 O GLN A 25 7.440 1.714 9.299 1.00 0.00 O ATOM 326 CB GLN A 25 7.837 4.868 10.201 1.00 0.00 C ATOM 327 CG GLN A 25 8.755 5.785 10.993 1.00 0.00 C ATOM 328 CD GLN A 25 7.999 6.861 11.746 1.00 0.00 C ATOM 329 OE1 GLN A 25 6.843 7.155 11.438 1.00 0.00 O ATOM 330 NE2 GLN A 25 8.647 7.455 12.741 1.00 0.00 N ATOM 0 H GLN A 25 9.305 5.496 8.324 1.00 0.00 H new ATOM 0 HA GLN A 25 9.281 3.289 10.009 1.00 0.00 H new ATOM 0 HB2 GLN A 25 7.215 5.472 9.540 1.00 0.00 H new ATOM 0 HB3 GLN A 25 7.166 4.356 10.891 1.00 0.00 H new ATOM 0 HG2 GLN A 25 9.333 5.191 11.700 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.467 6.254 10.314 1.00 0.00 H new ATOM 0 HE21 GLN A 25 9.604 7.180 12.962 1.00 0.00 H new ATOM 0 HE22 GLN A 25 8.188 8.186 13.284 1.00 0.00 H new ATOM 339 N LEU A 26 6.926 3.216 7.705 1.00 0.00 N ATOM 340 CA LEU A 26 5.951 2.351 7.050 1.00 0.00 C ATOM 341 C LEU A 26 6.640 1.177 6.362 1.00 0.00 C ATOM 342 O LEU A 26 6.143 0.051 6.389 1.00 0.00 O ATOM 343 CB LEU A 26 5.136 3.148 6.030 1.00 0.00 C ATOM 344 CG LEU A 26 4.342 2.325 5.015 1.00 0.00 C ATOM 345 CD1 LEU A 26 3.105 1.724 5.665 1.00 0.00 C ATOM 346 CD2 LEU A 26 3.954 3.183 3.819 1.00 0.00 C ATOM 0 H LEU A 26 7.042 4.129 7.266 1.00 0.00 H new ATOM 0 HA LEU A 26 5.280 1.958 7.814 1.00 0.00 H new ATOM 0 HB2 LEU A 26 4.440 3.789 6.572 1.00 0.00 H new ATOM 0 HB3 LEU A 26 5.815 3.804 5.485 1.00 0.00 H new ATOM 0 HG LEU A 26 4.975 1.510 4.663 1.00 0.00 H new ATOM 0 HD11 LEU A 26 2.553 1.142 4.927 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.405 1.076 6.488 1.00 0.00 H new ATOM 0 HD13 LEU A 26 2.469 2.523 6.046 1.00 0.00 H new ATOM 0 HD21 LEU A 26 3.390 2.581 3.107 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.340 4.019 4.155 1.00 0.00 H new ATOM 0 HD23 LEU A 26 4.854 3.565 3.338 1.00 0.00 H new ATOM 358 N ILE A 27 7.787 1.448 5.748 1.00 0.00 N ATOM 359 CA ILE A 27 8.545 0.413 5.056 1.00 0.00 C ATOM 360 C ILE A 27 8.950 -0.704 6.012 1.00 0.00 C ATOM 361 O ILE A 27 8.700 -1.880 5.749 1.00 0.00 O ATOM 362 CB ILE A 27 9.811 0.991 4.395 1.00 0.00 C ATOM 363 CG1 ILE A 27 9.432 2.045 3.352 1.00 0.00 C ATOM 364 CG2 ILE A 27 10.629 -0.122 3.757 1.00 0.00 C ATOM 365 CD1 ILE A 27 10.622 2.776 2.772 1.00 0.00 C ATOM 0 H ILE A 27 8.211 2.375 5.716 1.00 0.00 H new ATOM 0 HA ILE A 27 7.893 0.007 4.283 1.00 0.00 H new ATOM 0 HB ILE A 27 10.419 1.469 5.163 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.882 1.563 2.543 1.00 0.00 H new ATOM 0 HG13 ILE A 27 8.758 2.770 3.808 1.00 0.00 H new ATOM 0 HG21 ILE A 27 11.520 0.301 3.294 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.924 -0.841 4.521 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.030 -0.625 2.998 1.00 0.00 H new ATOM 0 HD11 ILE A 27 10.279 3.507 2.040 1.00 0.00 H new ATOM 0 HD12 ILE A 27 11.160 3.287 3.571 1.00 0.00 H new ATOM 0 HD13 ILE A 27 11.287 2.061 2.286 1.00 0.00 H new ATOM 377 N SER A 28 9.574 -0.327 7.123 1.00 0.00 N ATOM 378 CA SER A 28 10.015 -1.298 8.118 1.00 0.00 C ATOM 379 C SER A 28 8.832 -2.090 8.667 1.00 0.00 C ATOM 380 O SER A 28 8.950 -3.279 8.963 1.00 0.00 O ATOM 381 CB SER A 28 10.745 -0.591 9.263 1.00 0.00 C ATOM 382 OG SER A 28 11.506 -1.510 10.027 1.00 0.00 O ATOM 0 H SER A 28 9.786 0.643 7.357 1.00 0.00 H new ATOM 0 HA SER A 28 10.701 -1.992 7.632 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.400 0.181 8.859 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.021 -0.090 9.906 1.00 0.00 H new ATOM 0 HG SER A 28 11.964 -1.034 10.751 1.00 0.00 H new ATOM 388 N HIS A 29 7.691 -1.421 8.799 1.00 0.00 N ATOM 389 CA HIS A 29 6.485 -2.062 9.311 1.00 0.00 C ATOM 390 C HIS A 29 5.984 -3.130 8.343 1.00 0.00 C ATOM 391 O HIS A 29 5.692 -4.256 8.745 1.00 0.00 O ATOM 392 CB HIS A 29 5.391 -1.020 9.549 1.00 0.00 C ATOM 393 CG HIS A 29 4.003 -1.576 9.451 1.00 0.00 C ATOM 394 ND1 HIS A 29 3.431 -2.351 10.437 1.00 0.00 N ATOM 395 CD2 HIS A 29 3.072 -1.462 8.475 1.00 0.00 C ATOM 396 CE1 HIS A 29 2.209 -2.693 10.072 1.00 0.00 C ATOM 397 NE2 HIS A 29 1.966 -2.166 8.885 1.00 0.00 N ATOM 0 H HIS A 29 7.576 -0.436 8.559 1.00 0.00 H new ATOM 0 HA HIS A 29 6.732 -2.542 10.258 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.528 -0.580 10.537 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.503 -0.215 8.823 1.00 0.00 H new ATOM 0 HD2 HIS A 29 3.179 -0.919 7.547 1.00 0.00 H new ATOM 0 HE1 HIS A 29 1.525 -3.300 10.646 1.00 0.00 H new ATOM 0 HE2 HIS A 29 1.098 -2.266 8.359 1.00 0.00 H new ATOM 405 N GLN A 30 5.888 -2.768 7.068 1.00 0.00 N ATOM 406 CA GLN A 30 5.422 -3.696 6.044 1.00 0.00 C ATOM 407 C GLN A 30 6.053 -5.072 6.228 1.00 0.00 C ATOM 408 O GLN A 30 5.395 -6.097 6.050 1.00 0.00 O ATOM 409 CB GLN A 30 5.745 -3.155 4.651 1.00 0.00 C ATOM 410 CG GLN A 30 4.795 -2.064 4.186 1.00 0.00 C ATOM 411 CD GLN A 30 5.029 -1.662 2.743 1.00 0.00 C ATOM 412 OE1 GLN A 30 6.133 -1.808 2.217 1.00 0.00 O ATOM 413 NE2 GLN A 30 3.989 -1.152 2.094 1.00 0.00 N ATOM 0 H GLN A 30 6.126 -1.840 6.719 1.00 0.00 H new ATOM 0 HA GLN A 30 4.341 -3.796 6.145 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.762 -2.764 4.649 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.718 -3.977 3.936 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.767 -2.409 4.301 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.911 -1.189 4.826 1.00 0.00 H new ATOM 0 HE21 GLN A 30 3.092 -1.049 2.569 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.087 -0.863 1.121 1.00 0.00 H new ATOM 422 N ARG A 31 7.333 -5.087 6.586 1.00 0.00 N ATOM 423 CA ARG A 31 8.054 -6.338 6.792 1.00 0.00 C ATOM 424 C ARG A 31 7.169 -7.366 7.491 1.00 0.00 C ATOM 425 O ARG A 31 7.218 -8.557 7.181 1.00 0.00 O ATOM 426 CB ARG A 31 9.318 -6.092 7.617 1.00 0.00 C ATOM 427 CG ARG A 31 10.275 -5.095 6.984 1.00 0.00 C ATOM 428 CD ARG A 31 11.217 -5.774 6.002 1.00 0.00 C ATOM 429 NE ARG A 31 10.649 -5.843 4.658 1.00 0.00 N ATOM 430 CZ ARG A 31 10.692 -4.839 3.789 1.00 0.00 C ATOM 431 NH1 ARG A 31 11.274 -3.695 4.122 1.00 0.00 N ATOM 432 NH2 ARG A 31 10.153 -4.978 2.585 1.00 0.00 N ATOM 0 H ARG A 31 7.892 -4.248 6.739 1.00 0.00 H new ATOM 0 HA ARG A 31 8.337 -6.731 5.816 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.032 -5.731 8.605 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.837 -7.039 7.762 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.707 -4.320 6.469 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.855 -4.600 7.763 1.00 0.00 H new ATOM 0 HD2 ARG A 31 12.161 -5.230 5.969 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.442 -6.781 6.353 1.00 0.00 H new ATOM 0 HE ARG A 31 10.194 -6.710 4.371 1.00 0.00 H new ATOM 0 HH11 ARG A 31 11.690 -3.585 5.047 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.306 -2.925 3.453 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.705 -5.857 2.325 1.00 0.00 H new ATOM 0 HH22 ARG A 31 10.187 -4.206 1.919 1.00 0.00 H new ATOM 446 N THR A 32 6.361 -6.898 8.437 1.00 0.00 N ATOM 447 CA THR A 32 5.467 -7.776 9.181 1.00 0.00 C ATOM 448 C THR A 32 4.531 -8.531 8.244 1.00 0.00 C ATOM 449 O THR A 32 4.425 -9.756 8.310 1.00 0.00 O ATOM 450 CB THR A 32 4.626 -6.987 10.202 1.00 0.00 C ATOM 451 OG1 THR A 32 3.827 -6.009 9.527 1.00 0.00 O ATOM 452 CG2 THR A 32 5.519 -6.302 11.225 1.00 0.00 C ATOM 0 H THR A 32 6.307 -5.916 8.706 1.00 0.00 H new ATOM 0 HA THR A 32 6.096 -8.489 9.713 1.00 0.00 H new ATOM 0 HB THR A 32 3.976 -7.689 10.724 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.407 -5.311 9.158 1.00 0.00 H new ATOM 0 HG21 THR A 32 4.902 -5.751 11.935 1.00 0.00 H new ATOM 0 HG22 THR A 32 6.104 -7.052 11.757 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.192 -5.611 10.716 1.00 0.00 H new ATOM 460 N HIS A 33 3.855 -7.792 7.370 1.00 0.00 N ATOM 461 CA HIS A 33 2.928 -8.393 6.417 1.00 0.00 C ATOM 462 C HIS A 33 3.672 -9.268 5.413 1.00 0.00 C ATOM 463 O HIS A 33 3.415 -10.467 5.311 1.00 0.00 O ATOM 464 CB HIS A 33 2.145 -7.305 5.680 1.00 0.00 C ATOM 465 CG HIS A 33 1.303 -6.458 6.583 1.00 0.00 C ATOM 466 ND1 HIS A 33 0.295 -6.971 7.373 1.00 0.00 N ATOM 467 CD2 HIS A 33 1.323 -5.126 6.820 1.00 0.00 C ATOM 468 CE1 HIS A 33 -0.268 -5.990 8.056 1.00 0.00 C ATOM 469 NE2 HIS A 33 0.337 -4.860 7.739 1.00 0.00 N ATOM 0 H HIS A 33 3.931 -6.777 7.302 1.00 0.00 H new ATOM 0 HA HIS A 33 2.231 -9.020 6.972 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.845 -6.665 5.144 1.00 0.00 H new ATOM 0 HB3 HIS A 33 1.504 -7.773 4.933 1.00 0.00 H new ATOM 0 HD2 HIS A 33 1.990 -4.406 6.370 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -1.085 -6.095 8.755 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.109 -3.940 8.115 1.00 0.00 H new