USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 224 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 THR OG1 : rot -53:sc= 1.28 USER MOD Set 1.2: A 27 CYS SG : rot -68:sc= 0.14 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0.534 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.889 X(o=-0.36,f=0.1) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 77:sc= 0.894 USER MOD Single : A 23 SER OG : rot 99:sc= 1.23 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc=-0.00237 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 171:sc= 1.29 (180deg=1.16) USER MOD Single : A 57 THR OG1 : rot -124:sc= 0.206 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 109 N SER A 12 16.952 -1.456 -1.232 1.00 0.00 N ATOM 110 CA SER A 12 16.653 -2.036 0.069 1.00 0.00 C ATOM 111 C SER A 12 15.370 -2.856 -0.024 1.00 0.00 C ATOM 112 O SER A 12 14.651 -2.747 -1.016 1.00 0.00 O ATOM 113 CB SER A 12 16.543 -0.916 1.106 1.00 0.00 C ATOM 114 OG SER A 12 15.202 -0.535 1.316 1.00 0.00 O ATOM 0 HA SER A 12 17.453 -2.706 0.383 1.00 0.00 H new ATOM 0 HB2 SER A 12 16.980 -1.247 2.048 1.00 0.00 H new ATOM 0 HB3 SER A 12 17.120 -0.053 0.773 1.00 0.00 H new ATOM 0 HG SER A 12 15.166 0.181 1.984 1.00 0.00 H new ATOM 120 N PRO A 13 15.055 -3.675 0.983 1.00 0.00 N ATOM 121 CA PRO A 13 13.901 -4.561 0.952 1.00 0.00 C ATOM 122 C PRO A 13 12.632 -3.739 1.067 1.00 0.00 C ATOM 123 O PRO A 13 11.578 -4.127 0.567 1.00 0.00 O ATOM 124 CB PRO A 13 14.058 -5.429 2.197 1.00 0.00 C ATOM 125 CG PRO A 13 14.756 -4.472 3.166 1.00 0.00 C ATOM 126 CD PRO A 13 15.762 -3.793 2.241 1.00 0.00 C ATOM 0 HA PRO A 13 13.842 -5.146 0.034 1.00 0.00 H new ATOM 0 HB2 PRO A 13 13.096 -5.769 2.581 1.00 0.00 H new ATOM 0 HB3 PRO A 13 14.656 -6.319 2.001 1.00 0.00 H new ATOM 0 HG2 PRO A 13 14.062 -3.760 3.612 1.00 0.00 H new ATOM 0 HG3 PRO A 13 15.243 -5.000 3.986 1.00 0.00 H new ATOM 0 HD2 PRO A 13 16.061 -2.817 2.624 1.00 0.00 H new ATOM 0 HD3 PRO A 13 16.670 -4.386 2.135 1.00 0.00 H new ATOM 134 N GLU A 14 12.747 -2.593 1.737 1.00 0.00 N ATOM 135 CA GLU A 14 11.653 -1.663 1.880 1.00 0.00 C ATOM 136 C GLU A 14 11.485 -0.908 0.568 1.00 0.00 C ATOM 137 O GLU A 14 10.369 -0.582 0.183 1.00 0.00 O ATOM 138 CB GLU A 14 11.962 -0.705 3.029 1.00 0.00 C ATOM 139 CG GLU A 14 11.995 -1.414 4.382 1.00 0.00 C ATOM 140 CD GLU A 14 12.243 -0.430 5.525 1.00 0.00 C ATOM 141 OE1 GLU A 14 12.091 0.792 5.296 1.00 0.00 O ATOM 142 OE2 GLU A 14 12.586 -0.909 6.626 1.00 0.00 O ATOM 0 H GLU A 14 13.608 -2.292 2.193 1.00 0.00 H new ATOM 0 HA GLU A 14 10.724 -2.186 2.108 1.00 0.00 H new ATOM 0 HB2 GLU A 14 12.924 -0.224 2.850 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.211 0.084 3.053 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.050 -1.932 4.545 1.00 0.00 H new ATOM 0 HG3 GLU A 14 12.778 -2.172 4.377 1.00 0.00 H new ATOM 149 N GLN A 15 12.589 -0.630 -0.132 1.00 0.00 N ATOM 150 CA GLN A 15 12.554 0.100 -1.391 1.00 0.00 C ATOM 151 C GLN A 15 11.901 -0.737 -2.477 1.00 0.00 C ATOM 152 O GLN A 15 11.295 -0.208 -3.407 1.00 0.00 O ATOM 153 CB GLN A 15 13.985 0.461 -1.787 1.00 0.00 C ATOM 154 CG GLN A 15 14.088 1.974 -1.961 1.00 0.00 C ATOM 155 CD GLN A 15 13.575 2.666 -0.706 1.00 0.00 C ATOM 156 OE1 GLN A 15 12.882 3.677 -0.774 1.00 0.00 O ATOM 157 NE2 GLN A 15 13.914 2.112 0.457 1.00 0.00 N ATOM 0 H GLN A 15 13.526 -0.906 0.162 1.00 0.00 H new ATOM 0 HA GLN A 15 11.964 1.008 -1.269 1.00 0.00 H new ATOM 0 HB2 GLN A 15 14.684 0.122 -1.022 1.00 0.00 H new ATOM 0 HB3 GLN A 15 14.257 -0.044 -2.714 1.00 0.00 H new ATOM 0 HG2 GLN A 15 15.123 2.259 -2.149 1.00 0.00 H new ATOM 0 HG3 GLN A 15 13.507 2.291 -2.827 1.00 0.00 H new ATOM 0 HE21 GLN A 15 14.492 1.271 0.472 1.00 0.00 H new ATOM 0 HE22 GLN A 15 13.596 2.528 1.332 1.00 0.00 H new ATOM 166 N GLU A 16 12.027 -2.054 -2.346 1.00 0.00 N ATOM 167 CA GLU A 16 11.465 -2.974 -3.325 1.00 0.00 C ATOM 168 C GLU A 16 9.957 -3.126 -3.141 1.00 0.00 C ATOM 169 O GLU A 16 9.287 -3.729 -3.980 1.00 0.00 O ATOM 170 CB GLU A 16 12.168 -4.329 -3.229 1.00 0.00 C ATOM 171 CG GLU A 16 13.600 -4.195 -3.739 1.00 0.00 C ATOM 172 CD GLU A 16 14.336 -5.532 -3.694 1.00 0.00 C ATOM 173 OE1 GLU A 16 14.886 -5.854 -2.618 1.00 0.00 O ATOM 174 OE2 GLU A 16 14.343 -6.223 -4.739 1.00 0.00 O ATOM 0 H GLU A 16 12.513 -2.506 -1.572 1.00 0.00 H new ATOM 0 HA GLU A 16 11.630 -2.562 -4.321 1.00 0.00 H new ATOM 0 HB2 GLU A 16 12.169 -4.678 -2.196 1.00 0.00 H new ATOM 0 HB3 GLU A 16 11.629 -5.073 -3.816 1.00 0.00 H new ATOM 0 HG2 GLU A 16 13.590 -3.818 -4.762 1.00 0.00 H new ATOM 0 HG3 GLU A 16 14.136 -3.463 -3.135 1.00 0.00 H new ATOM 181 N ALA A 17 9.427 -2.576 -2.047 1.00 0.00 N ATOM 182 CA ALA A 17 7.993 -2.561 -1.787 1.00 0.00 C ATOM 183 C ALA A 17 7.439 -1.136 -1.767 1.00 0.00 C ATOM 184 O ALA A 17 6.252 -0.936 -2.016 1.00 0.00 O ATOM 185 CB ALA A 17 7.728 -3.270 -0.458 1.00 0.00 C ATOM 0 H ALA A 17 9.983 -2.129 -1.318 1.00 0.00 H new ATOM 0 HA ALA A 17 7.480 -3.086 -2.593 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.658 -3.266 -0.251 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.082 -4.299 -0.518 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.255 -2.751 0.343 1.00 0.00 H new ATOM 191 N ILE A 18 8.284 -0.144 -1.475 1.00 0.00 N ATOM 192 CA ILE A 18 7.858 1.245 -1.387 1.00 0.00 C ATOM 193 C ILE A 18 7.802 1.876 -2.776 1.00 0.00 C ATOM 194 O ILE A 18 6.976 2.759 -3.008 1.00 0.00 O ATOM 195 CB ILE A 18 8.795 2.006 -0.435 1.00 0.00 C ATOM 196 CG1 ILE A 18 8.498 1.576 1.009 1.00 0.00 C ATOM 197 CG2 ILE A 18 8.628 3.523 -0.570 1.00 0.00 C ATOM 198 CD1 ILE A 18 9.585 2.050 1.980 1.00 0.00 C ATOM 0 H ILE A 18 9.278 -0.286 -1.294 1.00 0.00 H new ATOM 0 HA ILE A 18 6.849 1.299 -0.978 1.00 0.00 H new ATOM 0 HB ILE A 18 9.825 1.763 -0.698 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.534 1.980 1.317 1.00 0.00 H new ATOM 0 HG13 ILE A 18 8.418 0.490 1.055 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.307 4.026 0.119 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.858 3.825 -1.592 1.00 0.00 H new ATOM 0 HG23 ILE A 18 7.600 3.798 -0.333 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.337 1.725 2.991 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.545 1.624 1.687 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.647 3.138 1.954 1.00 0.00 H new ATOM 210 N GLU A 19 8.656 1.452 -3.712 1.00 0.00 N ATOM 211 CA GLU A 19 8.628 2.049 -5.037 1.00 0.00 C ATOM 212 C GLU A 19 7.365 1.636 -5.788 1.00 0.00 C ATOM 213 O GLU A 19 6.846 2.419 -6.578 1.00 0.00 O ATOM 214 CB GLU A 19 9.883 1.665 -5.823 1.00 0.00 C ATOM 215 CG GLU A 19 11.100 2.422 -5.285 1.00 0.00 C ATOM 216 CD GLU A 19 12.349 2.101 -6.104 1.00 0.00 C ATOM 217 OE1 GLU A 19 12.422 2.583 -7.258 1.00 0.00 O ATOM 218 OE2 GLU A 19 13.224 1.381 -5.577 1.00 0.00 O ATOM 0 H GLU A 19 9.353 0.720 -3.578 1.00 0.00 H new ATOM 0 HA GLU A 19 8.614 3.133 -4.927 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.052 0.591 -5.748 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.742 1.893 -6.880 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.908 3.495 -5.313 1.00 0.00 H new ATOM 0 HG3 GLU A 19 11.267 2.156 -4.241 1.00 0.00 H new ATOM 225 N SER A 20 6.862 0.420 -5.550 1.00 0.00 N ATOM 226 CA SER A 20 5.665 -0.075 -6.209 1.00 0.00 C ATOM 227 C SER A 20 4.404 0.475 -5.554 1.00 0.00 C ATOM 228 O SER A 20 3.349 0.507 -6.183 1.00 0.00 O ATOM 229 CB SER A 20 5.683 -1.594 -6.119 1.00 0.00 C ATOM 230 OG SER A 20 6.798 -2.105 -6.820 1.00 0.00 O ATOM 0 H SER A 20 7.278 -0.242 -4.895 1.00 0.00 H new ATOM 0 HA SER A 20 5.656 0.252 -7.249 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.726 -1.904 -5.075 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.762 -2.002 -6.536 1.00 0.00 H new ATOM 0 HG SER A 20 6.804 -3.083 -6.756 1.00 0.00 H new ATOM 236 N PHE A 21 4.501 0.912 -4.296 1.00 0.00 N ATOM 237 CA PHE A 21 3.376 1.504 -3.587 1.00 0.00 C ATOM 238 C PHE A 21 3.127 2.909 -4.119 1.00 0.00 C ATOM 239 O PHE A 21 1.994 3.280 -4.415 1.00 0.00 O ATOM 240 CB PHE A 21 3.721 1.554 -2.100 1.00 0.00 C ATOM 241 CG PHE A 21 2.569 1.897 -1.177 1.00 0.00 C ATOM 242 CD1 PHE A 21 2.060 3.203 -1.133 1.00 0.00 C ATOM 243 CD2 PHE A 21 2.011 0.911 -0.347 1.00 0.00 C ATOM 244 CE1 PHE A 21 0.963 3.506 -0.312 1.00 0.00 C ATOM 245 CE2 PHE A 21 0.915 1.211 0.473 1.00 0.00 C ATOM 246 CZ PHE A 21 0.385 2.506 0.485 1.00 0.00 C ATOM 0 H PHE A 21 5.359 0.864 -3.747 1.00 0.00 H new ATOM 0 HA PHE A 21 2.473 0.911 -3.735 1.00 0.00 H new ATOM 0 HB2 PHE A 21 4.125 0.585 -1.805 1.00 0.00 H new ATOM 0 HB3 PHE A 21 4.513 2.288 -1.953 1.00 0.00 H new ATOM 0 HD1 PHE A 21 2.514 3.978 -1.733 1.00 0.00 H new ATOM 0 HD2 PHE A 21 2.429 -0.085 -0.341 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.563 4.509 -0.294 1.00 0.00 H new ATOM 0 HE2 PHE A 21 0.480 0.443 1.095 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.468 2.736 1.107 1.00 0.00 H new ATOM 256 N THR A 22 4.205 3.685 -4.240 1.00 0.00 N ATOM 257 CA THR A 22 4.168 5.048 -4.755 1.00 0.00 C ATOM 258 C THR A 22 3.964 5.044 -6.270 1.00 0.00 C ATOM 259 O THR A 22 3.796 6.101 -6.877 1.00 0.00 O ATOM 260 CB THR A 22 5.486 5.758 -4.442 1.00 0.00 C ATOM 261 OG1 THR A 22 6.051 5.290 -3.234 1.00 0.00 O ATOM 262 CG2 THR A 22 5.271 7.260 -4.265 1.00 0.00 C ATOM 0 H THR A 22 5.141 3.376 -3.978 1.00 0.00 H new ATOM 0 HA THR A 22 3.338 5.569 -4.278 1.00 0.00 H new ATOM 0 HB THR A 22 6.148 5.552 -5.283 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.469 4.416 -3.385 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.224 7.740 -4.043 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.858 7.679 -5.183 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.577 7.434 -3.443 1.00 0.00 H new ATOM 270 N SER A 23 3.981 3.860 -6.890 1.00 0.00 N ATOM 271 CA SER A 23 3.717 3.742 -8.315 1.00 0.00 C ATOM 272 C SER A 23 2.228 3.549 -8.574 1.00 0.00 C ATOM 273 O SER A 23 1.762 3.759 -9.694 1.00 0.00 O ATOM 274 CB SER A 23 4.469 2.554 -8.895 1.00 0.00 C ATOM 275 OG SER A 23 5.858 2.793 -8.924 1.00 0.00 O ATOM 0 H SER A 23 4.175 2.975 -6.422 1.00 0.00 H new ATOM 0 HA SER A 23 4.053 4.663 -8.792 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.263 1.664 -8.300 1.00 0.00 H new ATOM 0 HB3 SER A 23 4.111 2.352 -9.905 1.00 0.00 H new ATOM 0 HG SER A 23 6.281 2.360 -8.153 1.00 0.00 H new ATOM 281 N LEU A 24 1.489 3.149 -7.538 1.00 0.00 N ATOM 282 CA LEU A 24 0.066 2.865 -7.631 1.00 0.00 C ATOM 283 C LEU A 24 -0.740 3.851 -6.795 1.00 0.00 C ATOM 284 O LEU A 24 -1.956 3.941 -6.942 1.00 0.00 O ATOM 285 CB LEU A 24 -0.172 1.432 -7.167 1.00 0.00 C ATOM 286 CG LEU A 24 0.433 0.402 -8.130 1.00 0.00 C ATOM 287 CD1 LEU A 24 0.251 -0.999 -7.554 1.00 0.00 C ATOM 288 CD2 LEU A 24 -0.240 0.450 -9.503 1.00 0.00 C ATOM 0 H LEU A 24 1.871 3.013 -6.602 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.265 2.974 -8.664 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.260 1.297 -6.175 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.244 1.255 -7.075 1.00 0.00 H new ATOM 0 HG LEU A 24 1.490 0.641 -8.249 1.00 0.00 H new ATOM 0 HD11 LEU A 24 0.680 -1.732 -8.237 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.754 -1.064 -6.589 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.812 -1.204 -7.424 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.215 -0.293 -10.157 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.303 0.236 -9.395 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.112 1.442 -9.936 1.00 0.00 H new ATOM 300 N THR A 25 -0.061 4.591 -5.917 1.00 0.00 N ATOM 301 CA THR A 25 -0.654 5.673 -5.152 1.00 0.00 C ATOM 302 C THR A 25 0.239 6.898 -5.316 1.00 0.00 C ATOM 303 O THR A 25 1.423 6.761 -5.616 1.00 0.00 O ATOM 304 CB THR A 25 -0.811 5.297 -3.676 1.00 0.00 C ATOM 305 OG1 THR A 25 0.457 5.080 -3.101 1.00 0.00 O ATOM 306 CG2 THR A 25 -1.660 4.038 -3.510 1.00 0.00 C ATOM 0 H THR A 25 0.929 4.448 -5.719 1.00 0.00 H new ATOM 0 HA THR A 25 -1.657 5.884 -5.523 1.00 0.00 H new ATOM 0 HB THR A 25 -1.314 6.122 -3.172 1.00 0.00 H new ATOM 0 HG1 THR A 25 0.954 4.430 -3.641 1.00 0.00 H new ATOM 0 HG21 THR A 25 -1.752 3.798 -2.451 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.651 4.209 -3.931 1.00 0.00 H new ATOM 0 HG23 THR A 25 -1.184 3.207 -4.030 1.00 0.00 H new ATOM 314 N LYS A 26 -0.311 8.098 -5.126 1.00 0.00 N ATOM 315 CA LYS A 26 0.412 9.337 -5.396 1.00 0.00 C ATOM 316 C LYS A 26 0.762 10.091 -4.119 1.00 0.00 C ATOM 317 O LYS A 26 0.920 11.310 -4.138 1.00 0.00 O ATOM 318 CB LYS A 26 -0.353 10.189 -6.415 1.00 0.00 C ATOM 319 CG LYS A 26 -0.577 9.428 -7.732 1.00 0.00 C ATOM 320 CD LYS A 26 0.725 8.908 -8.360 1.00 0.00 C ATOM 321 CE LYS A 26 1.697 10.057 -8.629 1.00 0.00 C ATOM 322 NZ LYS A 26 2.946 9.568 -9.242 1.00 0.00 N ATOM 0 H LYS A 26 -1.262 8.236 -4.784 1.00 0.00 H new ATOM 0 HA LYS A 26 1.372 9.084 -5.846 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.315 10.483 -5.995 1.00 0.00 H new ATOM 0 HB3 LYS A 26 0.202 11.106 -6.613 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -1.246 8.587 -7.549 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -1.079 10.085 -8.443 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.190 8.181 -7.694 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.502 8.389 -9.292 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.227 10.787 -9.288 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.924 10.571 -7.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.586 10.370 -9.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.405 8.889 -8.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.729 9.099 -10.145 1.00 0.00 H new ATOM 336 N CYS A 27 0.883 9.363 -3.007 1.00 0.00 N ATOM 337 CA CYS A 27 1.314 9.927 -1.738 1.00 0.00 C ATOM 338 C CYS A 27 2.839 9.868 -1.646 1.00 0.00 C ATOM 339 O CYS A 27 3.496 9.401 -2.576 1.00 0.00 O ATOM 340 CB CYS A 27 0.642 9.164 -0.595 1.00 0.00 C ATOM 341 SG CYS A 27 1.132 7.420 -0.647 1.00 0.00 S ATOM 0 H CYS A 27 0.683 8.364 -2.967 1.00 0.00 H new ATOM 0 HA CYS A 27 1.018 10.973 -1.664 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.925 9.602 0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.442 9.249 -0.677 1.00 0.00 H new ATOM 0 HG CYS A 27 0.629 6.859 -1.706 1.00 0.00 H new ATOM 347 N ASP A 28 3.412 10.339 -0.535 1.00 0.00 N ATOM 348 CA ASP A 28 4.846 10.280 -0.327 1.00 0.00 C ATOM 349 C ASP A 28 5.282 8.840 -0.045 1.00 0.00 C ATOM 350 O ASP A 28 4.492 8.045 0.465 1.00 0.00 O ATOM 351 CB ASP A 28 5.202 11.187 0.845 1.00 0.00 C ATOM 352 CG ASP A 28 4.862 12.646 0.548 1.00 0.00 C ATOM 353 OD1 ASP A 28 5.657 13.285 -0.179 1.00 0.00 O ATOM 354 OD2 ASP A 28 3.814 13.110 1.049 1.00 0.00 O ATOM 0 H ASP A 28 2.894 10.766 0.233 1.00 0.00 H new ATOM 0 HA ASP A 28 5.367 10.617 -1.223 1.00 0.00 H new ATOM 0 HB2 ASP A 28 4.664 10.861 1.735 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.266 11.098 1.065 1.00 0.00 H new ATOM 672 N ALA A 46 -1.185 -4.259 1.730 1.00 0.00 N ATOM 673 CA ALA A 46 -1.004 -2.901 2.209 1.00 0.00 C ATOM 674 C ALA A 46 -1.796 -1.882 1.399 1.00 0.00 C ATOM 675 O ALA A 46 -2.249 -0.883 1.953 1.00 0.00 O ATOM 676 CB ALA A 46 0.485 -2.582 2.146 1.00 0.00 C ATOM 0 HA ALA A 46 -1.380 -2.836 3.230 1.00 0.00 H new ATOM 0 HB1 ALA A 46 0.655 -1.565 2.500 1.00 0.00 H new ATOM 0 HB2 ALA A 46 1.034 -3.282 2.776 1.00 0.00 H new ATOM 0 HB3 ALA A 46 0.833 -2.670 1.117 1.00 0.00 H new ATOM 682 N LEU A 47 -1.976 -2.113 0.098 1.00 0.00 N ATOM 683 CA LEU A 47 -2.731 -1.180 -0.721 1.00 0.00 C ATOM 684 C LEU A 47 -4.203 -1.235 -0.334 1.00 0.00 C ATOM 685 O LEU A 47 -4.887 -0.217 -0.389 1.00 0.00 O ATOM 686 CB LEU A 47 -2.542 -1.524 -2.202 1.00 0.00 C ATOM 687 CG LEU A 47 -1.154 -1.155 -2.726 1.00 0.00 C ATOM 688 CD1 LEU A 47 -1.034 -1.621 -4.172 1.00 0.00 C ATOM 689 CD2 LEU A 47 -0.917 0.353 -2.679 1.00 0.00 C ATOM 0 H LEU A 47 -1.614 -2.926 -0.400 1.00 0.00 H new ATOM 0 HA LEU A 47 -2.368 -0.166 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -2.707 -2.592 -2.346 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -3.297 -1.003 -2.790 1.00 0.00 H new ATOM 0 HG LEU A 47 -0.412 -1.640 -2.092 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -0.047 -1.363 -4.557 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -1.171 -2.701 -4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -1.798 -1.132 -4.776 1.00 0.00 H new ATOM 0 HD21 LEU A 47 0.080 0.577 -3.059 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -1.662 0.858 -3.294 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -1.000 0.702 -1.650 1.00 0.00 H new ATOM 701 N ASN A 48 -4.698 -2.410 0.064 1.00 0.00 N ATOM 702 CA ASN A 48 -6.091 -2.545 0.452 1.00 0.00 C ATOM 703 C ASN A 48 -6.359 -1.838 1.779 1.00 0.00 C ATOM 704 O ASN A 48 -7.503 -1.493 2.065 1.00 0.00 O ATOM 705 CB ASN A 48 -6.465 -4.027 0.519 1.00 0.00 C ATOM 706 CG ASN A 48 -6.512 -4.648 -0.869 1.00 0.00 C ATOM 707 OD1 ASN A 48 -7.481 -4.467 -1.601 1.00 0.00 O ATOM 708 ND2 ASN A 48 -5.474 -5.382 -1.245 1.00 0.00 N ATOM 0 H ASN A 48 -4.154 -3.271 0.123 1.00 0.00 H new ATOM 0 HA ASN A 48 -6.718 -2.065 -0.299 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -5.740 -4.560 1.134 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -7.436 -4.138 1.003 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -5.464 -5.817 -2.168 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -4.685 -5.512 -0.612 1.00 0.00 H new ATOM 715 N ASP A 49 -5.324 -1.612 2.593 1.00 0.00 N ATOM 716 CA ASP A 49 -5.482 -0.875 3.837 1.00 0.00 C ATOM 717 C ASP A 49 -5.480 0.624 3.557 1.00 0.00 C ATOM 718 O ASP A 49 -6.132 1.393 4.257 1.00 0.00 O ATOM 719 CB ASP A 49 -4.341 -1.242 4.788 1.00 0.00 C ATOM 720 CG ASP A 49 -4.658 -0.850 6.227 1.00 0.00 C ATOM 721 OD1 ASP A 49 -5.682 -1.346 6.749 1.00 0.00 O ATOM 722 OD2 ASP A 49 -3.877 -0.061 6.803 1.00 0.00 O ATOM 0 H ASP A 49 -4.373 -1.930 2.408 1.00 0.00 H new ATOM 0 HA ASP A 49 -6.433 -1.138 4.301 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -4.154 -2.315 4.736 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -3.426 -0.743 4.468 1.00 0.00 H new ATOM 727 N TYR A 50 -4.747 1.035 2.520 1.00 0.00 N ATOM 728 CA TYR A 50 -4.694 2.424 2.101 1.00 0.00 C ATOM 729 C TYR A 50 -5.983 2.807 1.375 1.00 0.00 C ATOM 730 O TYR A 50 -6.432 3.948 1.457 1.00 0.00 O ATOM 731 CB TYR A 50 -3.473 2.603 1.200 1.00 0.00 C ATOM 732 CG TYR A 50 -3.238 4.033 0.768 1.00 0.00 C ATOM 733 CD1 TYR A 50 -2.504 4.902 1.587 1.00 0.00 C ATOM 734 CD2 TYR A 50 -3.766 4.488 -0.449 1.00 0.00 C ATOM 735 CE1 TYR A 50 -2.300 6.232 1.190 1.00 0.00 C ATOM 736 CE2 TYR A 50 -3.567 5.814 -0.853 1.00 0.00 C ATOM 737 CZ TYR A 50 -2.835 6.694 -0.030 1.00 0.00 C ATOM 738 OH TYR A 50 -2.652 7.988 -0.414 1.00 0.00 O ATOM 0 H TYR A 50 -4.176 0.409 1.952 1.00 0.00 H new ATOM 0 HA TYR A 50 -4.604 3.081 2.966 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -2.589 2.242 1.726 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -3.593 1.980 0.313 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -2.096 4.548 2.522 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -4.328 3.813 -1.077 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -1.733 6.902 1.819 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -3.973 6.161 -1.792 1.00 0.00 H new ATOM 0 HH TYR A 50 -3.085 8.137 -1.280 1.00 0.00 H new ATOM 748 N TYR A 51 -6.587 1.850 0.666 1.00 0.00 N ATOM 749 CA TYR A 51 -7.850 2.061 -0.032 1.00 0.00 C ATOM 750 C TYR A 51 -9.037 1.985 0.929 1.00 0.00 C ATOM 751 O TYR A 51 -10.177 2.163 0.510 1.00 0.00 O ATOM 752 CB TYR A 51 -7.992 1.050 -1.170 1.00 0.00 C ATOM 753 CG TYR A 51 -6.886 1.143 -2.196 1.00 0.00 C ATOM 754 CD1 TYR A 51 -6.356 2.393 -2.546 1.00 0.00 C ATOM 755 CD2 TYR A 51 -6.385 -0.023 -2.795 1.00 0.00 C ATOM 756 CE1 TYR A 51 -5.330 2.485 -3.492 1.00 0.00 C ATOM 757 CE2 TYR A 51 -5.351 0.060 -3.739 1.00 0.00 C ATOM 758 CZ TYR A 51 -4.822 1.316 -4.096 1.00 0.00 C ATOM 759 OH TYR A 51 -3.827 1.403 -5.022 1.00 0.00 O ATOM 0 H TYR A 51 -6.211 0.908 0.562 1.00 0.00 H new ATOM 0 HA TYR A 51 -7.846 3.065 -0.457 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.006 0.043 -0.752 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.951 1.203 -1.665 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -6.742 3.289 -2.083 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -6.796 -0.986 -2.529 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -4.927 3.451 -3.760 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -4.960 -0.839 -4.192 1.00 0.00 H new ATOM 0 HH TYR A 51 -3.594 0.505 -5.337 1.00 0.00 H new ATOM 769 N ASP A 52 -8.774 1.726 2.213 1.00 0.00 N ATOM 770 CA ASP A 52 -9.792 1.707 3.246 1.00 0.00 C ATOM 771 C ASP A 52 -9.671 2.921 4.160 1.00 0.00 C ATOM 772 O ASP A 52 -10.654 3.330 4.779 1.00 0.00 O ATOM 773 CB ASP A 52 -9.583 0.463 4.109 1.00 0.00 C ATOM 774 CG ASP A 52 -10.051 -0.831 3.441 1.00 0.00 C ATOM 775 OD1 ASP A 52 -10.655 -0.753 2.346 1.00 0.00 O ATOM 776 OD2 ASP A 52 -9.798 -1.901 4.039 1.00 0.00 O ATOM 0 H ASP A 52 -7.836 1.523 2.559 1.00 0.00 H new ATOM 0 HA ASP A 52 -10.770 1.712 2.764 1.00 0.00 H new ATOM 0 HB2 ASP A 52 -8.524 0.374 4.353 1.00 0.00 H new ATOM 0 HB3 ASP A 52 -10.117 0.590 5.050 1.00 0.00 H new ATOM 781 N LYS A 53 -8.466 3.494 4.247 1.00 0.00 N ATOM 782 CA LYS A 53 -8.155 4.509 5.245 1.00 0.00 C ATOM 783 C LYS A 53 -7.656 5.824 4.649 1.00 0.00 C ATOM 784 O LYS A 53 -7.564 6.820 5.369 1.00 0.00 O ATOM 785 CB LYS A 53 -7.128 3.900 6.190 1.00 0.00 C ATOM 786 CG LYS A 53 -7.823 2.884 7.098 1.00 0.00 C ATOM 787 CD LYS A 53 -6.809 1.898 7.660 1.00 0.00 C ATOM 788 CE LYS A 53 -5.669 2.597 8.400 1.00 0.00 C ATOM 789 NZ LYS A 53 -4.673 1.617 8.871 1.00 0.00 N ATOM 0 H LYS A 53 -7.687 3.266 3.629 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.069 4.782 5.772 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -6.335 3.415 5.621 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -6.659 4.681 6.789 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -8.328 3.401 7.914 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -8.589 2.349 6.537 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -7.312 1.210 8.339 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -6.398 1.299 6.847 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -5.190 3.320 7.740 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -6.067 3.154 9.248 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -3.837 2.118 9.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.087 1.039 9.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.391 1.001 8.081 1.00 0.00 H new ATOM 803 N GLU A 54 -7.335 5.846 3.352 1.00 0.00 N ATOM 804 CA GLU A 54 -6.805 7.034 2.686 1.00 0.00 C ATOM 805 C GLU A 54 -7.406 7.212 1.292 1.00 0.00 C ATOM 806 O GLU A 54 -6.923 8.036 0.516 1.00 0.00 O ATOM 807 CB GLU A 54 -5.283 6.932 2.574 1.00 0.00 C ATOM 808 CG GLU A 54 -4.590 6.829 3.937 1.00 0.00 C ATOM 809 CD GLU A 54 -4.745 8.100 4.779 1.00 0.00 C ATOM 810 OE1 GLU A 54 -5.041 9.168 4.196 1.00 0.00 O ATOM 811 OE2 GLU A 54 -4.565 7.993 6.013 1.00 0.00 O ATOM 0 H GLU A 54 -7.436 5.039 2.736 1.00 0.00 H new ATOM 0 HA GLU A 54 -7.077 7.901 3.288 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -5.026 6.059 1.974 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -4.903 7.806 2.044 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -5.002 5.982 4.486 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -3.530 6.626 3.786 1.00 0.00 H new ATOM 818 N ILE A 55 -8.450 6.448 0.959 1.00 0.00 N ATOM 819 CA ILE A 55 -9.054 6.502 -0.361 1.00 0.00 C ATOM 820 C ILE A 55 -9.667 7.884 -0.618 1.00 0.00 C ATOM 821 O ILE A 55 -10.121 8.551 0.311 1.00 0.00 O ATOM 822 CB ILE A 55 -10.066 5.361 -0.507 1.00 0.00 C ATOM 823 CG1 ILE A 55 -10.592 5.299 -1.942 1.00 0.00 C ATOM 824 CG2 ILE A 55 -11.210 5.519 0.503 1.00 0.00 C ATOM 825 CD1 ILE A 55 -11.443 4.053 -2.195 1.00 0.00 C ATOM 0 H ILE A 55 -8.891 5.783 1.594 1.00 0.00 H new ATOM 0 HA ILE A 55 -8.291 6.361 -1.126 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.565 4.418 -0.291 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -11.186 6.190 -2.148 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -9.751 5.309 -2.636 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.918 4.699 0.383 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -10.806 5.504 1.515 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -11.720 6.467 0.330 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.793 4.055 -3.227 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.843 3.160 -2.017 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -12.300 4.055 -1.521 1.00 0.00 H new ATOM 837 N GLY A 56 -9.676 8.316 -1.884 1.00 0.00 N ATOM 838 CA GLY A 56 -10.128 9.651 -2.252 1.00 0.00 C ATOM 839 C GLY A 56 -11.646 9.805 -2.244 1.00 0.00 C ATOM 840 O GLY A 56 -12.147 10.929 -2.292 1.00 0.00 O ATOM 0 H GLY A 56 -9.371 7.749 -2.675 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -9.694 10.375 -1.563 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -9.752 9.892 -3.246 1.00 0.00 H new ATOM 844 N THR A 57 -12.393 8.696 -2.181 1.00 0.00 N ATOM 845 CA THR A 57 -13.851 8.736 -2.167 1.00 0.00 C ATOM 846 C THR A 57 -14.427 7.496 -1.493 1.00 0.00 C ATOM 847 O THR A 57 -13.738 6.489 -1.334 1.00 0.00 O ATOM 848 CB THR A 57 -14.386 8.876 -3.598 1.00 0.00 C ATOM 849 OG1 THR A 57 -15.788 9.034 -3.551 1.00 0.00 O ATOM 850 CG2 THR A 57 -14.046 7.650 -4.446 1.00 0.00 C ATOM 0 H THR A 57 -12.002 7.755 -2.139 1.00 0.00 H new ATOM 0 HA THR A 57 -14.167 9.604 -1.588 1.00 0.00 H new ATOM 0 HB THR A 57 -13.916 9.746 -4.056 1.00 0.00 H new ATOM 0 HG1 THR A 57 -16.214 8.339 -4.096 1.00 0.00 H new ATOM 0 HG21 THR A 57 -14.440 7.784 -5.453 1.00 0.00 H new ATOM 0 HG22 THR A 57 -12.964 7.529 -4.493 1.00 0.00 H new ATOM 0 HG23 THR A 57 -14.491 6.762 -3.997 1.00 0.00 H new ATOM 858 N PHE A 58 -15.699 7.568 -1.094 1.00 0.00 N ATOM 859 CA PHE A 58 -16.394 6.488 -0.410 1.00 0.00 C ATOM 860 C PHE A 58 -17.697 6.125 -1.122 1.00 0.00 C ATOM 861 O PHE A 58 -18.457 5.283 -0.648 1.00 0.00 O ATOM 862 CB PHE A 58 -16.643 6.914 1.029 1.00 0.00 C ATOM 863 CG PHE A 58 -15.351 7.162 1.761 1.00 0.00 C ATOM 864 CD1 PHE A 58 -14.666 6.090 2.341 1.00 0.00 C ATOM 865 CD2 PHE A 58 -14.826 8.459 1.836 1.00 0.00 C ATOM 866 CE1 PHE A 58 -13.451 6.312 2.999 1.00 0.00 C ATOM 867 CE2 PHE A 58 -13.610 8.681 2.498 1.00 0.00 C ATOM 868 CZ PHE A 58 -12.921 7.607 3.080 1.00 0.00 C ATOM 0 H PHE A 58 -16.279 8.394 -1.242 1.00 0.00 H new ATOM 0 HA PHE A 58 -15.777 5.589 -0.422 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -17.250 7.819 1.042 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -17.213 6.141 1.545 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -15.074 5.092 2.281 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -15.356 9.285 1.385 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -12.921 5.484 3.445 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -13.204 9.680 2.560 1.00 0.00 H new ATOM 0 HZ PHE A 58 -11.984 7.777 3.589 1.00 0.00 H new ATOM 878 N THR A 59 -17.947 6.769 -2.266 1.00 0.00 N ATOM 879 CA THR A 59 -19.146 6.546 -3.064 1.00 0.00 C ATOM 880 C THR A 59 -18.838 6.669 -4.554 1.00 0.00 C ATOM 881 O THR A 59 -17.868 7.318 -4.944 1.00 0.00 O ATOM 882 CB THR A 59 -20.243 7.520 -2.634 1.00 0.00 C ATOM 883 OG1 THR A 59 -21.445 7.238 -3.315 1.00 0.00 O ATOM 884 CG2 THR A 59 -19.852 8.973 -2.914 1.00 0.00 C ATOM 0 H THR A 59 -17.315 7.464 -2.663 1.00 0.00 H new ATOM 0 HA THR A 59 -19.504 5.531 -2.892 1.00 0.00 H new ATOM 0 HB THR A 59 -20.380 7.393 -1.560 1.00 0.00 H new ATOM 0 HG1 THR A 59 -22.139 7.868 -3.029 1.00 0.00 H new ATOM 0 HG21 THR A 59 -20.657 9.635 -2.595 1.00 0.00 H new ATOM 0 HG22 THR A 59 -18.942 9.217 -2.365 1.00 0.00 H new ATOM 0 HG23 THR A 59 -19.677 9.103 -3.982 1.00 0.00 H new