USER MOD reduce.3.24.130724 H: found=0, std=0, add=456, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 458 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 Single : A 10 MET CE :methyl -145:sc= -3.04! (180deg=-5.67!) USER MOD Single : A 11 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0348) USER MOD Single : A 12 ASN : amide:sc=-0.00258 K(o=-0.0026,f=-0.97) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -127:sc= 1.22 (180deg=-0.817!) USER MOD Single : A 18 SER OG : rot 180:sc= -0.0185 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -1.29! K(o=-1.3!,f=-0.44) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 HIS : no HE2:sc= 0.435 K(o=0.44,f=-1.6) USER MOD Single : A 40 THR OG1 : rot 82:sc= 0.242 USER MOD Single : A 41 GLN : amide:sc= 0.0973 X(o=0.097,f=-0.033) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 MET CE :methyl 169:sc= -0.829 (180deg=-0.968) USER MOD Single : A 46 LYS NZ :NH3+ -172:sc=-0.00338 (180deg=-0.0743) USER MOD Single : A 47 GLN : amide:sc= -2.24 K(o=-2.2,f=-0.23) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0878) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 9 -11.853 0.019 -4.178 1.00 74.22 N ATOM 124 CA TRP A 9 -10.938 0.344 -3.086 1.00 61.31 C ATOM 125 C TRP A 9 -11.114 -0.574 -1.882 1.00 51.45 C ATOM 126 O TRP A 9 -10.138 -1.126 -1.375 1.00 45.53 O ATOM 127 CB TRP A 9 -11.142 1.801 -2.658 1.00 22.52 C ATOM 128 CG TRP A 9 -10.525 2.121 -1.329 1.00 62.22 C ATOM 129 CD1 TRP A 9 -11.161 2.639 -0.242 1.00 72.24 C ATOM 130 CD2 TRP A 9 -9.165 1.913 -0.940 1.00 72.15 C ATOM 131 NE1 TRP A 9 -10.280 2.771 0.800 1.00 61.11 N ATOM 132 CE2 TRP A 9 -9.047 2.334 0.397 1.00 1.21 C ATOM 133 CE3 TRP A 9 -8.032 1.415 -1.593 1.00 13.34 C ATOM 134 CZ2 TRP A 9 -7.846 2.263 1.093 1.00 52.22 C ATOM 135 CZ3 TRP A 9 -6.841 1.348 -0.902 1.00 32.52 C ATOM 136 CH2 TRP A 9 -6.755 1.771 0.429 1.00 53.23 C ATOM 0 HA TRP A 9 -9.924 0.198 -3.459 1.00 61.31 H new ATOM 0 HB2 TRP A 9 -10.716 2.458 -3.416 1.00 22.52 H new ATOM 0 HB3 TRP A 9 -12.210 2.014 -2.616 1.00 22.52 H new ATOM 0 HD1 TRP A 9 -12.207 2.907 -0.206 1.00 72.24 H new ATOM 0 HE1 TRP A 9 -10.506 3.136 1.725 1.00 61.11 H new ATOM 0 HE3 TRP A 9 -8.090 1.089 -2.621 1.00 13.34 H new ATOM 0 HZ2 TRP A 9 -7.776 2.585 2.122 1.00 52.22 H new ATOM 0 HZ3 TRP A 9 -5.961 0.963 -1.396 1.00 32.52 H new ATOM 0 HH2 TRP A 9 -5.807 1.708 0.943 1.00 53.23 H new ATOM 147 N MET A 10 -12.351 -0.727 -1.424 1.00 20.13 N ATOM 148 CA MET A 10 -12.635 -1.545 -0.246 1.00 74.32 C ATOM 149 C MET A 10 -12.052 -2.943 -0.410 1.00 71.12 C ATOM 150 O MET A 10 -11.516 -3.526 0.533 1.00 24.20 O ATOM 151 CB MET A 10 -14.141 -1.644 -0.004 1.00 15.10 C ATOM 152 CG MET A 10 -14.524 -2.305 1.317 1.00 52.03 C ATOM 153 SD MET A 10 -14.231 -1.255 2.763 1.00 31.43 S ATOM 154 CE MET A 10 -12.444 -1.320 2.925 1.00 41.21 C ATOM 0 H MET A 10 -13.173 -0.297 -1.848 1.00 20.13 H new ATOM 0 HA MET A 10 -12.170 -1.063 0.614 1.00 74.32 H new ATOM 0 HB2 MET A 10 -14.568 -0.642 -0.032 1.00 15.10 H new ATOM 0 HB3 MET A 10 -14.592 -2.206 -0.822 1.00 15.10 H new ATOM 0 HG2 MET A 10 -15.579 -2.579 1.285 1.00 52.03 H new ATOM 0 HG3 MET A 10 -13.958 -3.230 1.429 1.00 52.03 H new ATOM 0 HE1 MET A 10 -12.173 -1.298 3.981 1.00 41.21 H new ATOM 0 HE2 MET A 10 -12.071 -2.240 2.474 1.00 41.21 H new ATOM 0 HE3 MET A 10 -12.001 -0.462 2.419 1.00 41.21 H new ATOM 164 N LYS A 11 -12.149 -3.466 -1.624 1.00 35.40 N ATOM 165 CA LYS A 11 -11.614 -4.776 -1.935 1.00 42.22 C ATOM 166 C LYS A 11 -10.096 -4.710 -2.053 1.00 33.10 C ATOM 167 O LYS A 11 -9.390 -5.586 -1.563 1.00 40.32 O ATOM 168 CB LYS A 11 -12.245 -5.302 -3.230 1.00 61.00 C ATOM 169 CG LYS A 11 -11.731 -6.663 -3.689 1.00 12.33 C ATOM 170 CD LYS A 11 -10.500 -6.537 -4.575 1.00 14.42 C ATOM 171 CE LYS A 11 -10.790 -5.698 -5.810 1.00 35.12 C ATOM 172 NZ LYS A 11 -11.759 -6.360 -6.723 1.00 72.44 N ATOM 0 H LYS A 11 -12.597 -2.997 -2.411 1.00 35.40 H new ATOM 0 HA LYS A 11 -11.860 -5.466 -1.128 1.00 42.22 H new ATOM 0 HB2 LYS A 11 -13.324 -5.366 -3.091 1.00 61.00 H new ATOM 0 HB3 LYS A 11 -12.068 -4.576 -4.024 1.00 61.00 H new ATOM 0 HG2 LYS A 11 -11.490 -7.272 -2.818 1.00 12.33 H new ATOM 0 HG3 LYS A 11 -12.519 -7.183 -4.234 1.00 12.33 H new ATOM 0 HD2 LYS A 11 -9.686 -6.084 -4.008 1.00 14.42 H new ATOM 0 HD3 LYS A 11 -10.164 -7.529 -4.877 1.00 14.42 H new ATOM 0 HE2 LYS A 11 -11.185 -4.729 -5.505 1.00 35.12 H new ATOM 0 HE3 LYS A 11 -9.860 -5.509 -6.345 1.00 35.12 H new ATOM 0 HZ1 LYS A 11 -11.850 -5.803 -7.596 1.00 72.44 H new ATOM 0 HZ2 LYS A 11 -11.420 -7.315 -6.956 1.00 72.44 H new ATOM 0 HZ3 LYS A 11 -12.686 -6.426 -6.257 1.00 72.44 H new ATOM 186 N ASN A 12 -9.611 -3.656 -2.700 1.00 30.44 N ATOM 187 CA ASN A 12 -8.177 -3.457 -2.900 1.00 53.50 C ATOM 188 C ASN A 12 -7.442 -3.390 -1.568 1.00 11.12 C ATOM 189 O ASN A 12 -6.336 -3.908 -1.438 1.00 21.04 O ATOM 190 CB ASN A 12 -7.903 -2.180 -3.702 1.00 65.22 C ATOM 191 CG ASN A 12 -8.389 -2.267 -5.137 1.00 22.23 C ATOM 192 OD1 ASN A 12 -8.461 -3.346 -5.717 1.00 21.12 O ATOM 193 ND2 ASN A 12 -8.713 -1.124 -5.725 1.00 1.14 N ATOM 0 H ASN A 12 -10.194 -2.920 -3.098 1.00 30.44 H new ATOM 0 HA ASN A 12 -7.808 -4.313 -3.464 1.00 53.50 H new ATOM 0 HB2 ASN A 12 -8.388 -1.337 -3.210 1.00 65.22 H new ATOM 0 HB3 ASN A 12 -6.832 -1.978 -3.698 1.00 65.22 H new ATOM 0 HD21 ASN A 12 -9.035 -1.122 -6.693 1.00 1.14 H new ATOM 0 HD22 ASN A 12 -8.640 -0.247 -5.210 1.00 1.14 H new ATOM 200 N TYR A 13 -8.063 -2.744 -0.587 1.00 2.23 N ATOM 201 CA TYR A 13 -7.495 -2.662 0.753 1.00 71.02 C ATOM 202 C TYR A 13 -7.335 -4.059 1.349 1.00 4.14 C ATOM 203 O TYR A 13 -6.272 -4.407 1.864 1.00 1.50 O ATOM 204 CB TYR A 13 -8.381 -1.798 1.656 1.00 15.24 C ATOM 205 CG TYR A 13 -7.865 -1.662 3.073 1.00 3.22 C ATOM 206 CD1 TYR A 13 -6.714 -0.934 3.347 1.00 23.35 C ATOM 207 CD2 TYR A 13 -8.530 -2.262 4.136 1.00 61.10 C ATOM 208 CE1 TYR A 13 -6.238 -0.812 4.639 1.00 73.20 C ATOM 209 CE2 TYR A 13 -8.062 -2.142 5.431 1.00 52.10 C ATOM 210 CZ TYR A 13 -6.917 -1.417 5.676 1.00 15.23 C ATOM 211 OH TYR A 13 -6.443 -1.301 6.963 1.00 74.45 O ATOM 0 H TYR A 13 -8.960 -2.270 -0.695 1.00 2.23 H new ATOM 0 HA TYR A 13 -6.511 -2.198 0.684 1.00 71.02 H new ATOM 0 HB2 TYR A 13 -8.472 -0.805 1.216 1.00 15.24 H new ATOM 0 HB3 TYR A 13 -9.382 -2.227 1.684 1.00 15.24 H new ATOM 0 HD1 TYR A 13 -6.183 -0.456 2.538 1.00 23.35 H new ATOM 0 HD2 TYR A 13 -9.428 -2.832 3.947 1.00 61.10 H new ATOM 0 HE1 TYR A 13 -5.339 -0.246 4.835 1.00 73.20 H new ATOM 0 HE2 TYR A 13 -8.591 -2.614 6.246 1.00 52.10 H new ATOM 0 HH TYR A 13 -7.037 -1.784 7.575 1.00 74.45 H new ATOM 221 N GLU A 14 -8.392 -4.859 1.256 1.00 41.21 N ATOM 222 CA GLU A 14 -8.363 -6.229 1.748 1.00 53.40 C ATOM 223 C GLU A 14 -7.366 -7.065 0.955 1.00 62.13 C ATOM 224 O GLU A 14 -6.651 -7.897 1.520 1.00 63.41 O ATOM 225 CB GLU A 14 -9.754 -6.856 1.668 1.00 52.32 C ATOM 226 CG GLU A 14 -10.724 -6.317 2.702 1.00 34.11 C ATOM 227 CD GLU A 14 -10.252 -6.567 4.118 1.00 0.41 C ATOM 228 OE1 GLU A 14 -10.031 -7.744 4.481 1.00 23.20 O ATOM 229 OE2 GLU A 14 -10.101 -5.595 4.879 1.00 71.14 O ATOM 0 H GLU A 14 -9.282 -4.580 0.843 1.00 41.21 H new ATOM 0 HA GLU A 14 -8.047 -6.208 2.791 1.00 53.40 H new ATOM 0 HB2 GLU A 14 -10.164 -6.684 0.673 1.00 52.32 H new ATOM 0 HB3 GLU A 14 -9.665 -7.935 1.794 1.00 52.32 H new ATOM 0 HG2 GLU A 14 -10.856 -5.246 2.549 1.00 34.11 H new ATOM 0 HG3 GLU A 14 -11.699 -6.782 2.559 1.00 34.11 H new ATOM 236 N GLU A 15 -7.319 -6.827 -0.352 1.00 14.24 N ATOM 237 CA GLU A 15 -6.392 -7.520 -1.231 1.00 43.33 C ATOM 238 C GLU A 15 -4.960 -7.237 -0.793 1.00 13.51 C ATOM 239 O GLU A 15 -4.134 -8.141 -0.705 1.00 15.52 O ATOM 240 CB GLU A 15 -6.591 -7.056 -2.674 1.00 72.14 C ATOM 241 CG GLU A 15 -5.914 -7.943 -3.702 1.00 72.33 C ATOM 242 CD GLU A 15 -6.649 -9.248 -3.911 1.00 11.13 C ATOM 243 OE1 GLU A 15 -6.526 -10.158 -3.059 1.00 64.43 O ATOM 244 OE2 GLU A 15 -7.363 -9.366 -4.925 1.00 42.42 O ATOM 0 H GLU A 15 -7.919 -6.152 -0.826 1.00 14.24 H new ATOM 0 HA GLU A 15 -6.582 -8.592 -1.174 1.00 43.33 H new ATOM 0 HB2 GLU A 15 -7.659 -7.017 -2.889 1.00 72.14 H new ATOM 0 HB3 GLU A 15 -6.208 -6.041 -2.775 1.00 72.14 H new ATOM 0 HG2 GLU A 15 -5.848 -7.410 -4.651 1.00 72.33 H new ATOM 0 HG3 GLU A 15 -4.893 -8.151 -3.382 1.00 72.33 H new ATOM 251 N LEU A 16 -4.688 -5.969 -0.511 1.00 41.11 N ATOM 252 CA LEU A 16 -3.381 -5.543 -0.043 1.00 24.52 C ATOM 253 C LEU A 16 -3.006 -6.257 1.250 1.00 53.32 C ATOM 254 O LEU A 16 -1.895 -6.760 1.380 1.00 72.31 O ATOM 255 CB LEU A 16 -3.376 -4.033 0.181 1.00 34.20 C ATOM 256 CG LEU A 16 -2.102 -3.475 0.810 1.00 52.41 C ATOM 257 CD1 LEU A 16 -0.946 -3.515 -0.178 1.00 50.11 C ATOM 258 CD2 LEU A 16 -2.341 -2.065 1.315 1.00 24.43 C ATOM 0 H LEU A 16 -5.366 -5.212 -0.601 1.00 41.11 H new ATOM 0 HA LEU A 16 -2.645 -5.800 -0.804 1.00 24.52 H new ATOM 0 HB2 LEU A 16 -3.536 -3.539 -0.777 1.00 34.20 H new ATOM 0 HB3 LEU A 16 -4.221 -3.773 0.819 1.00 34.20 H new ATOM 0 HG LEU A 16 -1.831 -4.102 1.659 1.00 52.41 H new ATOM 0 HD11 LEU A 16 -0.050 -3.112 0.294 1.00 50.11 H new ATOM 0 HD12 LEU A 16 -0.764 -4.545 -0.483 1.00 50.11 H new ATOM 0 HD13 LEU A 16 -1.195 -2.916 -1.054 1.00 50.11 H new ATOM 0 HD21 LEU A 16 -1.425 -1.678 1.761 1.00 24.43 H new ATOM 0 HD22 LEU A 16 -2.637 -1.426 0.483 1.00 24.43 H new ATOM 0 HD23 LEU A 16 -3.133 -2.076 2.064 1.00 24.43 H new ATOM 270 N LYS A 17 -3.939 -6.290 2.199 1.00 1.20 N ATOM 271 CA LYS A 17 -3.724 -6.972 3.474 1.00 1.22 C ATOM 272 C LYS A 17 -3.324 -8.416 3.250 1.00 21.43 C ATOM 273 O LYS A 17 -2.292 -8.874 3.736 1.00 23.24 O ATOM 274 CB LYS A 17 -4.996 -6.948 4.308 1.00 61.22 C ATOM 275 CG LYS A 17 -5.467 -5.560 4.674 1.00 71.53 C ATOM 276 CD LYS A 17 -6.901 -5.587 5.158 1.00 34.05 C ATOM 277 CE LYS A 17 -7.075 -6.481 6.373 1.00 65.11 C ATOM 278 NZ LYS A 17 -8.489 -6.512 6.833 1.00 23.40 N ATOM 0 H LYS A 17 -4.855 -5.851 2.109 1.00 1.20 H new ATOM 0 HA LYS A 17 -2.925 -6.449 3.998 1.00 1.22 H new ATOM 0 HB2 LYS A 17 -5.788 -7.456 3.758 1.00 61.22 H new ATOM 0 HB3 LYS A 17 -4.829 -7.516 5.223 1.00 61.22 H new ATOM 0 HG2 LYS A 17 -4.824 -5.147 5.451 1.00 71.53 H new ATOM 0 HG3 LYS A 17 -5.383 -4.903 3.808 1.00 71.53 H new ATOM 0 HD2 LYS A 17 -7.219 -4.574 5.405 1.00 34.05 H new ATOM 0 HD3 LYS A 17 -7.548 -5.938 4.354 1.00 34.05 H new ATOM 0 HE2 LYS A 17 -6.749 -7.492 6.131 1.00 65.11 H new ATOM 0 HE3 LYS A 17 -6.437 -6.125 7.182 1.00 65.11 H new ATOM 0 HZ1 LYS A 17 -8.530 -6.277 7.845 1.00 23.40 H new ATOM 0 HZ2 LYS A 17 -9.045 -5.818 6.294 1.00 23.40 H new ATOM 0 HZ3 LYS A 17 -8.882 -7.463 6.682 1.00 23.40 H new ATOM 292 N SER A 18 -4.164 -9.125 2.520 1.00 21.43 N ATOM 293 CA SER A 18 -3.911 -10.521 2.186 1.00 52.10 C ATOM 294 C SER A 18 -2.555 -10.684 1.489 1.00 22.33 C ATOM 295 O SER A 18 -1.757 -11.545 1.858 1.00 2.44 O ATOM 296 CB SER A 18 -5.039 -11.049 1.291 1.00 25.31 C ATOM 297 OG SER A 18 -4.824 -12.399 0.909 1.00 34.21 O ATOM 0 H SER A 18 -5.037 -8.756 2.142 1.00 21.43 H new ATOM 0 HA SER A 18 -3.883 -11.100 3.109 1.00 52.10 H new ATOM 0 HB2 SER A 18 -5.989 -10.968 1.819 1.00 25.31 H new ATOM 0 HB3 SER A 18 -5.116 -10.427 0.399 1.00 25.31 H new ATOM 0 HG SER A 18 -5.564 -12.700 0.341 1.00 34.21 H new ATOM 303 N PHE A 19 -2.295 -9.833 0.501 1.00 43.33 N ATOM 304 CA PHE A 19 -1.075 -9.918 -0.296 1.00 34.43 C ATOM 305 C PHE A 19 0.164 -9.637 0.554 1.00 43.20 C ATOM 306 O PHE A 19 1.153 -10.374 0.494 1.00 30.24 O ATOM 307 CB PHE A 19 -1.149 -8.929 -1.463 1.00 23.12 C ATOM 308 CG PHE A 19 -0.091 -9.127 -2.510 1.00 74.11 C ATOM 309 CD1 PHE A 19 -0.304 -9.996 -3.568 1.00 60.51 C ATOM 310 CD2 PHE A 19 1.109 -8.438 -2.446 1.00 65.41 C ATOM 311 CE1 PHE A 19 0.661 -10.176 -4.541 1.00 51.13 C ATOM 312 CE2 PHE A 19 2.077 -8.613 -3.415 1.00 11.44 C ATOM 313 CZ PHE A 19 1.853 -9.484 -4.463 1.00 53.24 C ATOM 0 H PHE A 19 -2.918 -9.071 0.232 1.00 43.33 H new ATOM 0 HA PHE A 19 -0.991 -10.933 -0.685 1.00 34.43 H new ATOM 0 HB2 PHE A 19 -2.129 -9.013 -1.933 1.00 23.12 H new ATOM 0 HB3 PHE A 19 -1.070 -7.915 -1.070 1.00 23.12 H new ATOM 0 HD1 PHE A 19 -1.235 -10.539 -3.633 1.00 60.51 H new ATOM 0 HD2 PHE A 19 1.290 -7.756 -1.628 1.00 65.41 H new ATOM 0 HE1 PHE A 19 0.483 -10.857 -5.361 1.00 51.13 H new ATOM 0 HE2 PHE A 19 3.008 -8.069 -3.353 1.00 11.44 H new ATOM 0 HZ PHE A 19 2.610 -9.624 -5.221 1.00 53.24 H new ATOM 323 N VAL A 20 0.104 -8.573 1.350 1.00 51.41 N ATOM 324 CA VAL A 20 1.230 -8.185 2.190 1.00 2.02 C ATOM 325 C VAL A 20 1.463 -9.212 3.298 1.00 40.23 C ATOM 326 O VAL A 20 2.589 -9.434 3.718 1.00 62.43 O ATOM 327 CB VAL A 20 1.051 -6.773 2.799 1.00 22.15 C ATOM 328 CG1 VAL A 20 0.003 -6.768 3.898 1.00 50.12 C ATOM 329 CG2 VAL A 20 2.377 -6.241 3.317 1.00 0.12 C ATOM 0 H VAL A 20 -0.712 -7.966 1.430 1.00 51.41 H new ATOM 0 HA VAL A 20 2.107 -8.154 1.544 1.00 2.02 H new ATOM 0 HB VAL A 20 0.699 -6.113 2.006 1.00 22.15 H new ATOM 0 HG11 VAL A 20 -0.096 -5.760 4.302 1.00 50.12 H new ATOM 0 HG12 VAL A 20 -0.955 -7.090 3.489 1.00 50.12 H new ATOM 0 HG13 VAL A 20 0.306 -7.450 4.693 1.00 50.12 H new ATOM 0 HG21 VAL A 20 2.230 -5.248 3.741 1.00 0.12 H new ATOM 0 HG22 VAL A 20 2.762 -6.910 4.086 1.00 0.12 H new ATOM 0 HG23 VAL A 20 3.091 -6.183 2.496 1.00 0.12 H new ATOM 339 N ARG A 21 0.393 -9.834 3.776 1.00 41.32 N ATOM 340 CA ARG A 21 0.502 -10.854 4.813 1.00 50.45 C ATOM 341 C ARG A 21 1.137 -12.124 4.240 1.00 22.21 C ATOM 342 O ARG A 21 1.674 -12.954 4.972 1.00 62.01 O ATOM 343 CB ARG A 21 -0.891 -11.143 5.398 1.00 5.13 C ATOM 344 CG ARG A 21 -0.901 -11.995 6.662 1.00 62.54 C ATOM 345 CD ARG A 21 -0.944 -13.485 6.354 1.00 64.24 C ATOM 346 NE ARG A 21 -1.158 -14.284 7.562 1.00 74.03 N ATOM 347 CZ ARG A 21 -1.702 -15.501 7.568 1.00 25.53 C ATOM 348 NH1 ARG A 21 -2.019 -16.100 6.425 1.00 21.42 N ATOM 349 NH2 ARG A 21 -1.921 -16.122 8.721 1.00 31.02 N ATOM 0 H ARG A 21 -0.560 -9.651 3.463 1.00 41.32 H new ATOM 0 HA ARG A 21 1.145 -10.492 5.615 1.00 50.45 H new ATOM 0 HB2 ARG A 21 -1.380 -10.193 5.615 1.00 5.13 H new ATOM 0 HB3 ARG A 21 -1.490 -11.643 4.637 1.00 5.13 H new ATOM 0 HG2 ARG A 21 -0.012 -11.774 7.253 1.00 62.54 H new ATOM 0 HG3 ARG A 21 -1.764 -11.727 7.271 1.00 62.54 H new ATOM 0 HD2 ARG A 21 -1.742 -13.686 5.639 1.00 64.24 H new ATOM 0 HD3 ARG A 21 -0.009 -13.785 5.880 1.00 64.24 H new ATOM 0 HE ARG A 21 -0.873 -13.884 8.456 1.00 74.03 H new ATOM 0 HH11 ARG A 21 -1.846 -15.629 5.537 1.00 21.42 H new ATOM 0 HH12 ARG A 21 -2.435 -17.031 6.436 1.00 21.42 H new ATOM 0 HH21 ARG A 21 -1.673 -15.668 9.600 1.00 31.02 H new ATOM 0 HH22 ARG A 21 -2.337 -17.053 8.728 1.00 31.02 H new ATOM 363 N LYS A 22 1.106 -12.243 2.921 1.00 54.51 N ATOM 364 CA LYS A 22 1.588 -13.427 2.245 1.00 53.12 C ATOM 365 C LYS A 22 3.093 -13.360 2.008 1.00 15.21 C ATOM 366 O LYS A 22 3.845 -14.197 2.505 1.00 2.32 O ATOM 367 CB LYS A 22 0.852 -13.584 0.918 1.00 44.12 C ATOM 368 CG LYS A 22 -0.497 -14.273 1.043 1.00 30.23 C ATOM 369 CD LYS A 22 -1.220 -14.342 -0.293 1.00 65.52 C ATOM 370 CE LYS A 22 -2.613 -14.930 -0.139 1.00 54.41 C ATOM 371 NZ LYS A 22 -3.313 -15.069 -1.444 1.00 15.42 N ATOM 0 H LYS A 22 0.747 -11.522 2.296 1.00 54.51 H new ATOM 0 HA LYS A 22 1.393 -14.292 2.880 1.00 53.12 H new ATOM 0 HB2 LYS A 22 0.707 -12.599 0.475 1.00 44.12 H new ATOM 0 HB3 LYS A 22 1.478 -14.153 0.231 1.00 44.12 H new ATOM 0 HG2 LYS A 22 -0.356 -15.281 1.433 1.00 30.23 H new ATOM 0 HG3 LYS A 22 -1.114 -13.736 1.763 1.00 30.23 H new ATOM 0 HD2 LYS A 22 -1.291 -13.343 -0.722 1.00 65.52 H new ATOM 0 HD3 LYS A 22 -0.642 -14.949 -0.990 1.00 65.52 H new ATOM 0 HE2 LYS A 22 -2.542 -15.907 0.339 1.00 54.41 H new ATOM 0 HE3 LYS A 22 -3.203 -14.294 0.521 1.00 54.41 H new ATOM 0 HZ1 LYS A 22 -4.258 -15.474 -1.289 1.00 15.42 H new ATOM 0 HZ2 LYS A 22 -3.405 -14.134 -1.890 1.00 15.42 H new ATOM 0 HZ3 LYS A 22 -2.765 -15.697 -2.067 1.00 15.42 H new ATOM 385 N TYR A 23 3.531 -12.368 1.244 1.00 73.13 N ATOM 386 CA TYR A 23 4.945 -12.247 0.899 1.00 41.14 C ATOM 387 C TYR A 23 5.644 -11.267 1.826 1.00 15.32 C ATOM 388 O TYR A 23 6.870 -11.284 1.953 1.00 51.24 O ATOM 389 CB TYR A 23 5.119 -11.751 -0.537 1.00 61.42 C ATOM 390 CG TYR A 23 4.407 -12.571 -1.586 1.00 53.31 C ATOM 391 CD1 TYR A 23 4.877 -13.824 -1.962 1.00 21.31 C ATOM 392 CD2 TYR A 23 3.280 -12.075 -2.224 1.00 32.13 C ATOM 393 CE1 TYR A 23 4.240 -14.558 -2.945 1.00 45.22 C ATOM 394 CE2 TYR A 23 2.635 -12.803 -3.201 1.00 24.54 C ATOM 395 CZ TYR A 23 3.119 -14.041 -3.560 1.00 2.31 C ATOM 396 OH TYR A 23 2.485 -14.759 -4.550 1.00 1.34 O ATOM 0 H TYR A 23 2.934 -11.639 0.853 1.00 73.13 H new ATOM 0 HA TYR A 23 5.386 -13.238 1.003 1.00 41.14 H new ATOM 0 HB2 TYR A 23 4.761 -10.723 -0.596 1.00 61.42 H new ATOM 0 HB3 TYR A 23 6.183 -11.732 -0.773 1.00 61.42 H new ATOM 0 HD1 TYR A 23 5.753 -14.230 -1.479 1.00 21.31 H new ATOM 0 HD2 TYR A 23 2.901 -11.101 -1.951 1.00 32.13 H new ATOM 0 HE1 TYR A 23 4.617 -15.529 -3.229 1.00 45.22 H new ATOM 0 HE2 TYR A 23 1.754 -12.404 -3.682 1.00 24.54 H new ATOM 0 HH TYR A 23 1.712 -14.253 -4.877 1.00 1.34 H new ATOM 406 N ARG A 24 4.845 -10.430 2.478 1.00 54.13 N ATOM 407 CA ARG A 24 5.344 -9.272 3.211 1.00 21.44 C ATOM 408 C ARG A 24 6.068 -8.319 2.274 1.00 65.34 C ATOM 409 O ARG A 24 7.267 -8.452 2.023 1.00 60.00 O ATOM 410 CB ARG A 24 6.218 -9.661 4.403 1.00 21.44 C ATOM 411 CG ARG A 24 5.489 -9.528 5.728 1.00 35.14 C ATOM 412 CD ARG A 24 4.496 -10.653 5.961 1.00 13.42 C ATOM 413 NE ARG A 24 5.157 -11.876 6.418 1.00 41.44 N ATOM 414 CZ ARG A 24 5.592 -12.067 7.666 1.00 63.30 C ATOM 415 NH1 ARG A 24 5.421 -11.126 8.590 1.00 12.25 N ATOM 416 NH2 ARG A 24 6.184 -13.206 7.986 1.00 42.52 N ATOM 0 H ARG A 24 3.831 -10.535 2.513 1.00 54.13 H new ATOM 0 HA ARG A 24 4.479 -8.755 3.627 1.00 21.44 H new ATOM 0 HB2 ARG A 24 6.557 -10.690 4.280 1.00 21.44 H new ATOM 0 HB3 ARG A 24 7.108 -9.032 4.417 1.00 21.44 H new ATOM 0 HG2 ARG A 24 6.216 -9.516 6.540 1.00 35.14 H new ATOM 0 HG3 ARG A 24 4.964 -8.573 5.756 1.00 35.14 H new ATOM 0 HD2 ARG A 24 3.759 -10.340 6.701 1.00 13.42 H new ATOM 0 HD3 ARG A 24 3.954 -10.856 5.037 1.00 13.42 H new ATOM 0 HE ARG A 24 5.294 -12.628 5.743 1.00 41.44 H new ATOM 0 HH11 ARG A 24 4.955 -10.252 8.347 1.00 12.25 H new ATOM 0 HH12 ARG A 24 5.756 -11.279 9.541 1.00 12.25 H new ATOM 0 HH21 ARG A 24 6.306 -13.933 7.281 1.00 42.52 H new ATOM 0 HH22 ARG A 24 6.518 -13.357 8.938 1.00 42.52 H new ATOM 430 N ARG A 25 5.305 -7.345 1.781 1.00 44.12 N ATOM 431 CA ARG A 25 5.749 -6.418 0.757 1.00 73.11 C ATOM 432 C ARG A 25 6.023 -7.117 -0.575 1.00 3.23 C ATOM 433 O ARG A 25 6.227 -8.328 -0.645 1.00 2.24 O ATOM 434 CB ARG A 25 6.980 -5.661 1.236 1.00 0.43 C ATOM 435 CG ARG A 25 7.669 -4.849 0.168 1.00 11.42 C ATOM 436 CD ARG A 25 8.894 -4.190 0.725 1.00 63.24 C ATOM 437 NE ARG A 25 9.741 -3.628 -0.322 1.00 41.45 N ATOM 438 CZ ARG A 25 10.968 -3.166 -0.109 1.00 23.51 C ATOM 439 NH1 ARG A 25 11.442 -3.078 1.129 1.00 4.35 N ATOM 440 NH2 ARG A 25 11.711 -2.769 -1.132 1.00 71.22 N ATOM 0 H ARG A 25 4.347 -7.180 2.091 1.00 44.12 H new ATOM 0 HA ARG A 25 4.941 -5.708 0.580 1.00 73.11 H new ATOM 0 HB2 ARG A 25 6.689 -4.996 2.049 1.00 0.43 H new ATOM 0 HB3 ARG A 25 7.693 -6.375 1.648 1.00 0.43 H new ATOM 0 HG2 ARG A 25 7.942 -5.493 -0.668 1.00 11.42 H new ATOM 0 HG3 ARG A 25 6.986 -4.094 -0.221 1.00 11.42 H new ATOM 0 HD2 ARG A 25 8.598 -3.399 1.414 1.00 63.24 H new ATOM 0 HD3 ARG A 25 9.466 -4.917 1.301 1.00 63.24 H new ATOM 0 HE ARG A 25 9.370 -3.588 -1.271 1.00 41.45 H new ATOM 0 HH11 ARG A 25 10.863 -3.366 1.918 1.00 4.35 H new ATOM 0 HH12 ARG A 25 12.385 -2.723 1.290 1.00 4.35 H new ATOM 0 HH21 ARG A 25 11.340 -2.818 -2.081 1.00 71.22 H new ATOM 0 HH22 ARG A 25 12.653 -2.414 -0.970 1.00 71.22 H new ATOM 454 N PHE A 26 5.994 -6.324 -1.626 1.00 3.13 N ATOM 455 CA PHE A 26 6.337 -6.777 -2.957 1.00 54.41 C ATOM 456 C PHE A 26 7.527 -5.978 -3.472 1.00 75.22 C ATOM 457 O PHE A 26 7.654 -4.790 -3.174 1.00 71.33 O ATOM 458 CB PHE A 26 5.131 -6.636 -3.899 1.00 1.04 C ATOM 459 CG PHE A 26 4.381 -5.336 -3.752 1.00 34.30 C ATOM 460 CD1 PHE A 26 4.827 -4.182 -4.376 1.00 1.43 C ATOM 461 CD2 PHE A 26 3.227 -5.275 -2.987 1.00 44.35 C ATOM 462 CE1 PHE A 26 4.139 -2.993 -4.237 1.00 53.15 C ATOM 463 CE2 PHE A 26 2.534 -4.089 -2.844 1.00 53.52 C ATOM 464 CZ PHE A 26 2.992 -2.946 -3.471 1.00 50.50 C ATOM 0 H PHE A 26 5.730 -5.340 -1.580 1.00 3.13 H new ATOM 0 HA PHE A 26 6.610 -7.832 -2.921 1.00 54.41 H new ATOM 0 HB2 PHE A 26 5.476 -6.729 -4.929 1.00 1.04 H new ATOM 0 HB3 PHE A 26 4.443 -7.462 -3.717 1.00 1.04 H new ATOM 0 HD1 PHE A 26 5.723 -4.213 -4.978 1.00 1.43 H new ATOM 0 HD2 PHE A 26 2.865 -6.166 -2.496 1.00 44.35 H new ATOM 0 HE1 PHE A 26 4.498 -2.100 -4.727 1.00 53.15 H new ATOM 0 HE2 PHE A 26 1.637 -4.055 -2.244 1.00 53.52 H new ATOM 0 HZ PHE A 26 2.453 -2.017 -3.362 1.00 50.50 H new ATOM 557 N ASN A 33 -4.464 -5.622 -8.928 1.00 3.51 N ATOM 558 CA ASN A 33 -4.771 -4.592 -7.939 1.00 5.11 C ATOM 559 C ASN A 33 -3.498 -4.035 -7.316 1.00 33.43 C ATOM 560 O ASN A 33 -3.336 -2.821 -7.177 1.00 51.33 O ATOM 561 CB ASN A 33 -5.672 -5.166 -6.836 1.00 3.33 C ATOM 562 CG ASN A 33 -6.979 -5.718 -7.374 1.00 43.12 C ATOM 563 OD1 ASN A 33 -7.518 -5.222 -8.362 1.00 15.13 O ATOM 564 ND2 ASN A 33 -7.491 -6.768 -6.745 1.00 3.22 N ATOM 0 HA ASN A 33 -5.292 -3.783 -8.450 1.00 5.11 H new ATOM 0 HB2 ASN A 33 -5.137 -5.957 -6.311 1.00 3.33 H new ATOM 0 HB3 ASN A 33 -5.885 -4.386 -6.105 1.00 3.33 H new ATOM 0 HD21 ASN A 33 -8.358 -7.189 -7.078 1.00 3.22 H new ATOM 0 HD22 ASN A 33 -7.017 -7.154 -5.928 1.00 3.22 H new ATOM 571 N LEU A 34 -2.586 -4.930 -6.961 1.00 51.01 N ATOM 572 CA LEU A 34 -1.339 -4.537 -6.320 1.00 33.52 C ATOM 573 C LEU A 34 -0.393 -3.925 -7.340 1.00 3.25 C ATOM 574 O LEU A 34 0.484 -3.131 -6.996 1.00 2.21 O ATOM 575 CB LEU A 34 -0.669 -5.732 -5.632 1.00 12.44 C ATOM 576 CG LEU A 34 -1.372 -6.259 -4.371 1.00 21.34 C ATOM 577 CD1 LEU A 34 -1.721 -5.112 -3.431 1.00 33.02 C ATOM 578 CD2 LEU A 34 -2.615 -7.065 -4.731 1.00 23.20 C ATOM 0 H LEU A 34 -2.687 -5.935 -7.106 1.00 51.01 H new ATOM 0 HA LEU A 34 -1.573 -3.793 -5.558 1.00 33.52 H new ATOM 0 HB2 LEU A 34 -0.596 -6.547 -6.352 1.00 12.44 H new ATOM 0 HB3 LEU A 34 0.350 -5.450 -5.366 1.00 12.44 H new ATOM 0 HG LEU A 34 -0.682 -6.926 -3.854 1.00 21.34 H new ATOM 0 HD11 LEU A 34 -2.218 -5.506 -2.545 1.00 33.02 H new ATOM 0 HD12 LEU A 34 -0.809 -4.594 -3.135 1.00 33.02 H new ATOM 0 HD13 LEU A 34 -2.386 -4.414 -3.940 1.00 33.02 H new ATOM 0 HD21 LEU A 34 -3.092 -7.425 -3.819 1.00 23.20 H new ATOM 0 HD22 LEU A 34 -3.313 -6.432 -5.280 1.00 23.20 H new ATOM 0 HD23 LEU A 34 -2.331 -7.915 -5.352 1.00 23.20 H new ATOM 590 N GLY A 35 -0.584 -4.300 -8.598 1.00 34.12 N ATOM 591 CA GLY A 35 0.193 -3.723 -9.678 1.00 24.23 C ATOM 592 C GLY A 35 -0.039 -2.232 -9.811 1.00 31.21 C ATOM 593 O GLY A 35 0.883 -1.476 -10.118 1.00 34.13 O ATOM 0 H GLY A 35 -1.268 -4.998 -8.891 1.00 34.12 H new ATOM 0 HA2 GLY A 35 1.252 -3.911 -9.503 1.00 24.23 H new ATOM 0 HA3 GLY A 35 -0.067 -4.215 -10.615 1.00 24.23 H new ATOM 597 N GLY A 36 -1.274 -1.806 -9.570 1.00 52.33 N ATOM 598 CA GLY A 36 -1.585 -0.391 -9.603 1.00 54.22 C ATOM 599 C GLY A 36 -1.054 0.327 -8.379 1.00 61.03 C ATOM 600 O GLY A 36 -0.604 1.470 -8.467 1.00 11.24 O ATOM 0 H GLY A 36 -2.063 -2.415 -9.353 1.00 52.33 H new ATOM 0 HA2 GLY A 36 -1.157 0.055 -10.501 1.00 54.22 H new ATOM 0 HA3 GLY A 36 -2.665 -0.257 -9.664 1.00 54.22 H new ATOM 604 N TRP A 37 -1.103 -0.349 -7.234 1.00 51.35 N ATOM 605 CA TRP A 37 -0.542 0.185 -5.999 1.00 54.11 C ATOM 606 C TRP A 37 0.947 0.469 -6.165 1.00 4.22 C ATOM 607 O TRP A 37 1.424 1.566 -5.858 1.00 33.34 O ATOM 608 CB TRP A 37 -0.756 -0.795 -4.851 1.00 55.51 C ATOM 609 CG TRP A 37 -1.946 -0.448 -4.024 1.00 60.34 C ATOM 610 CD1 TRP A 37 -3.252 -0.548 -4.394 1.00 65.43 C ATOM 611 CD2 TRP A 37 -1.939 0.064 -2.687 1.00 22.14 C ATOM 612 NE1 TRP A 37 -4.060 -0.111 -3.378 1.00 11.04 N ATOM 613 CE2 TRP A 37 -3.277 0.259 -2.316 1.00 71.01 C ATOM 614 CE3 TRP A 37 -0.930 0.376 -1.766 1.00 32.04 C ATOM 615 CZ2 TRP A 37 -3.635 0.752 -1.066 1.00 13.45 C ATOM 616 CZ3 TRP A 37 -1.289 0.866 -0.528 1.00 42.03 C ATOM 617 CH2 TRP A 37 -2.632 1.048 -0.187 1.00 1.04 C ATOM 0 H TRP A 37 -1.528 -1.271 -7.137 1.00 51.35 H new ATOM 0 HA TRP A 37 -1.054 1.119 -5.769 1.00 54.11 H new ATOM 0 HB2 TRP A 37 -0.877 -1.801 -5.253 1.00 55.51 H new ATOM 0 HB3 TRP A 37 0.131 -0.809 -4.218 1.00 55.51 H new ATOM 0 HD1 TRP A 37 -3.600 -0.917 -5.348 1.00 65.43 H new ATOM 0 HE1 TRP A 37 -5.079 -0.068 -3.407 1.00 11.04 H new ATOM 0 HE3 TRP A 37 0.110 0.235 -2.021 1.00 32.04 H new ATOM 0 HZ2 TRP A 37 -4.672 0.896 -0.799 1.00 13.45 H new ATOM 0 HZ3 TRP A 37 -0.520 1.113 0.189 1.00 42.03 H new ATOM 0 HH2 TRP A 37 -2.882 1.431 0.792 1.00 1.04 H new ATOM 628 N CYS A 38 1.661 -0.526 -6.678 1.00 73.30 N ATOM 629 CA CYS A 38 3.097 -0.426 -6.895 1.00 43.11 C ATOM 630 C CYS A 38 3.430 0.697 -7.876 1.00 41.51 C ATOM 631 O CYS A 38 4.392 1.437 -7.683 1.00 73.31 O ATOM 632 CB CYS A 38 3.627 -1.762 -7.424 1.00 11.14 C ATOM 633 SG CYS A 38 5.408 -1.805 -7.735 1.00 23.24 S ATOM 0 H CYS A 38 1.261 -1.423 -6.954 1.00 73.30 H new ATOM 0 HA CYS A 38 3.576 -0.192 -5.944 1.00 43.11 H new ATOM 0 HB2 CYS A 38 3.379 -2.544 -6.707 1.00 11.14 H new ATOM 0 HB3 CYS A 38 3.105 -2.002 -8.350 1.00 11.14 H new ATOM 0 HG CYS A 38 5.743 -2.981 -8.177 1.00 23.24 H new ATOM 639 N HIS A 39 2.621 0.827 -8.919 1.00 14.03 N ATOM 640 CA HIS A 39 2.863 1.825 -9.953 1.00 23.34 C ATOM 641 C HIS A 39 2.628 3.242 -9.449 1.00 34.40 C ATOM 642 O HIS A 39 3.445 4.133 -9.679 1.00 14.25 O ATOM 643 CB HIS A 39 1.976 1.565 -11.171 1.00 13.34 C ATOM 644 CG HIS A 39 2.610 0.674 -12.188 1.00 54.51 C ATOM 645 ND1 HIS A 39 2.146 -0.587 -12.487 1.00 2.42 N ATOM 646 CD2 HIS A 39 3.680 0.880 -12.989 1.00 61.24 C ATOM 647 CE1 HIS A 39 2.903 -1.118 -13.428 1.00 23.14 C ATOM 648 NE2 HIS A 39 3.841 -0.248 -13.750 1.00 61.15 N ATOM 0 H HIS A 39 1.791 0.254 -9.072 1.00 14.03 H new ATOM 0 HA HIS A 39 3.912 1.736 -10.237 1.00 23.34 H new ATOM 0 HB2 HIS A 39 1.039 1.117 -10.840 1.00 13.34 H new ATOM 0 HB3 HIS A 39 1.726 2.517 -11.639 1.00 13.34 H new ATOM 0 HD1 HIS A 39 1.343 -1.040 -12.050 1.00 2.42 H new ATOM 0 HD2 HIS A 39 4.293 1.768 -13.023 1.00 61.24 H new ATOM 0 HE1 HIS A 39 2.776 -2.099 -13.861 1.00 23.14 H new ATOM 657 N THR A 40 1.518 3.448 -8.765 1.00 23.51 N ATOM 658 CA THR A 40 1.106 4.786 -8.380 1.00 13.13 C ATOM 659 C THR A 40 1.834 5.284 -7.128 1.00 35.31 C ATOM 660 O THR A 40 2.523 6.303 -7.166 1.00 0.42 O ATOM 661 CB THR A 40 -0.418 4.826 -8.148 1.00 22.34 C ATOM 662 OG1 THR A 40 -1.093 4.343 -9.319 1.00 0.02 O ATOM 663 CG2 THR A 40 -0.895 6.236 -7.836 1.00 34.43 C ATOM 0 H THR A 40 0.885 2.707 -8.464 1.00 23.51 H new ATOM 0 HA THR A 40 1.374 5.452 -9.200 1.00 13.13 H new ATOM 0 HB THR A 40 -0.648 4.191 -7.292 1.00 22.34 H new ATOM 0 HG1 THR A 40 -1.105 3.363 -9.309 1.00 0.02 H new ATOM 0 HG21 THR A 40 -1.973 6.229 -7.678 1.00 34.43 H new ATOM 0 HG22 THR A 40 -0.399 6.597 -6.935 1.00 34.43 H new ATOM 0 HG23 THR A 40 -0.655 6.894 -8.671 1.00 34.43 H new ATOM 671 N GLN A 41 1.719 4.546 -6.035 1.00 13.03 N ATOM 672 CA GLN A 41 2.119 5.065 -4.733 1.00 4.33 C ATOM 673 C GLN A 41 3.625 5.000 -4.487 1.00 62.12 C ATOM 674 O GLN A 41 4.141 5.711 -3.623 1.00 14.23 O ATOM 675 CB GLN A 41 1.344 4.366 -3.633 1.00 41.32 C ATOM 676 CG GLN A 41 -0.044 4.953 -3.479 1.00 54.10 C ATOM 677 CD GLN A 41 -0.949 4.109 -2.628 1.00 2.40 C ATOM 678 OE1 GLN A 41 -1.005 4.259 -1.407 1.00 2.25 O ATOM 679 NE2 GLN A 41 -1.688 3.234 -3.272 1.00 73.35 N ATOM 0 H GLN A 41 1.355 3.593 -6.021 1.00 13.03 H new ATOM 0 HA GLN A 41 1.871 6.126 -4.725 1.00 4.33 H new ATOM 0 HB2 GLN A 41 1.268 3.302 -3.858 1.00 41.32 H new ATOM 0 HB3 GLN A 41 1.885 4.455 -2.691 1.00 41.32 H new ATOM 0 HG2 GLN A 41 0.035 5.947 -3.040 1.00 54.10 H new ATOM 0 HG3 GLN A 41 -0.492 5.075 -4.465 1.00 54.10 H new ATOM 0 HE21 GLN A 41 -1.607 3.145 -4.285 1.00 73.35 H new ATOM 0 HE22 GLN A 41 -2.343 2.643 -2.759 1.00 73.35 H new ATOM 688 N ARG A 42 4.340 4.179 -5.250 1.00 5.20 N ATOM 689 CA ARG A 42 5.797 4.120 -5.127 1.00 0.44 C ATOM 690 C ARG A 42 6.407 5.454 -5.552 1.00 50.04 C ATOM 691 O ARG A 42 7.429 5.885 -5.021 1.00 30.33 O ATOM 692 CB ARG A 42 6.364 2.962 -5.966 1.00 3.14 C ATOM 693 CG ARG A 42 7.874 2.783 -5.852 1.00 44.14 C ATOM 694 CD ARG A 42 8.623 3.517 -6.955 1.00 55.04 C ATOM 695 NE ARG A 42 8.441 2.882 -8.260 1.00 12.41 N ATOM 696 CZ ARG A 42 8.029 3.522 -9.356 1.00 31.53 C ATOM 697 NH1 ARG A 42 7.745 4.819 -9.303 1.00 64.31 N ATOM 698 NH2 ARG A 42 7.907 2.861 -10.504 1.00 12.30 N ATOM 0 H ARG A 42 3.944 3.553 -5.951 1.00 5.20 H new ATOM 0 HA ARG A 42 6.058 3.935 -4.085 1.00 0.44 H new ATOM 0 HB2 ARG A 42 5.876 2.036 -5.661 1.00 3.14 H new ATOM 0 HB3 ARG A 42 6.108 3.128 -7.012 1.00 3.14 H new ATOM 0 HG2 ARG A 42 8.210 3.148 -4.881 1.00 44.14 H new ATOM 0 HG3 ARG A 42 8.117 1.721 -5.894 1.00 44.14 H new ATOM 0 HD2 ARG A 42 8.276 4.549 -7.003 1.00 55.04 H new ATOM 0 HD3 ARG A 42 9.685 3.548 -6.713 1.00 55.04 H new ATOM 0 HE ARG A 42 8.642 1.885 -8.337 1.00 12.41 H new ATOM 0 HH11 ARG A 42 7.842 5.327 -8.424 1.00 64.31 H new ATOM 0 HH12 ARG A 42 7.430 5.307 -10.142 1.00 64.31 H new ATOM 0 HH21 ARG A 42 8.128 1.866 -10.546 1.00 12.30 H new ATOM 0 HH22 ARG A 42 7.592 3.349 -11.343 1.00 12.30 H new ATOM 712 N LYS A 43 5.754 6.109 -6.502 1.00 35.03 N ATOM 713 CA LYS A 43 6.186 7.399 -6.988 1.00 10.05 C ATOM 714 C LYS A 43 5.825 8.495 -5.991 1.00 14.25 C ATOM 715 O LYS A 43 6.642 9.356 -5.664 1.00 20.05 O ATOM 716 CB LYS A 43 5.493 7.657 -8.315 1.00 2.34 C ATOM 717 CG LYS A 43 5.765 9.017 -8.909 1.00 14.45 C ATOM 718 CD LYS A 43 4.611 9.442 -9.791 1.00 32.31 C ATOM 719 CE LYS A 43 4.339 8.432 -10.892 1.00 4.11 C ATOM 720 NZ LYS A 43 5.382 8.455 -11.954 1.00 54.31 N ATOM 0 H LYS A 43 4.910 5.755 -6.953 1.00 35.03 H new ATOM 0 HA LYS A 43 7.269 7.404 -7.115 1.00 10.05 H new ATOM 0 HB2 LYS A 43 5.805 6.894 -9.028 1.00 2.34 H new ATOM 0 HB3 LYS A 43 4.418 7.543 -8.177 1.00 2.34 H new ATOM 0 HG2 LYS A 43 5.912 9.747 -8.113 1.00 14.45 H new ATOM 0 HG3 LYS A 43 6.686 8.990 -9.491 1.00 14.45 H new ATOM 0 HD2 LYS A 43 3.715 9.566 -9.182 1.00 32.31 H new ATOM 0 HD3 LYS A 43 4.832 10.413 -10.235 1.00 32.31 H new ATOM 0 HE2 LYS A 43 4.287 7.433 -10.460 1.00 4.11 H new ATOM 0 HE3 LYS A 43 3.366 8.638 -11.338 1.00 4.11 H new ATOM 0 HZ1 LYS A 43 5.152 7.749 -12.682 1.00 54.31 H new ATOM 0 HZ2 LYS A 43 5.416 9.400 -12.387 1.00 54.31 H new ATOM 0 HZ3 LYS A 43 6.308 8.232 -11.536 1.00 54.31 H new ATOM 734 N MET A 44 4.585 8.444 -5.505 1.00 13.04 N ATOM 735 CA MET A 44 4.067 9.442 -4.573 1.00 71.34 C ATOM 736 C MET A 44 4.893 9.485 -3.294 1.00 25.13 C ATOM 737 O MET A 44 4.981 10.525 -2.641 1.00 71.34 O ATOM 738 CB MET A 44 2.607 9.147 -4.227 1.00 1.40 C ATOM 739 CG MET A 44 1.761 8.802 -5.434 1.00 30.21 C ATOM 740 SD MET A 44 1.967 9.977 -6.782 1.00 45.12 S ATOM 741 CE MET A 44 1.204 9.065 -8.113 1.00 2.32 C ATOM 0 H MET A 44 3.915 7.713 -5.745 1.00 13.04 H new ATOM 0 HA MET A 44 4.133 10.413 -5.063 1.00 71.34 H new ATOM 0 HB2 MET A 44 2.569 8.320 -3.518 1.00 1.40 H new ATOM 0 HB3 MET A 44 2.177 10.015 -3.727 1.00 1.40 H new ATOM 0 HG2 MET A 44 2.024 7.804 -5.784 1.00 30.21 H new ATOM 0 HG3 MET A 44 0.712 8.771 -5.141 1.00 30.21 H new ATOM 0 HE1 MET A 44 1.070 9.721 -8.973 1.00 2.32 H new ATOM 0 HE2 MET A 44 1.842 8.226 -8.392 1.00 2.32 H new ATOM 0 HE3 MET A 44 0.234 8.690 -7.788 1.00 2.32 H new ATOM 751 N ARG A 45 5.488 8.352 -2.940 1.00 22.22 N ATOM 752 CA ARG A 45 6.342 8.275 -1.757 1.00 3.24 C ATOM 753 C ARG A 45 7.580 9.149 -1.935 1.00 13.10 C ATOM 754 O ARG A 45 7.921 9.948 -1.067 1.00 3.44 O ATOM 755 CB ARG A 45 6.771 6.831 -1.489 1.00 22.04 C ATOM 756 CG ARG A 45 7.474 6.647 -0.150 1.00 61.54 C ATOM 757 CD ARG A 45 8.043 5.245 -0.006 1.00 53.10 C ATOM 758 NE ARG A 45 8.531 4.979 1.349 1.00 4.23 N ATOM 759 CZ ARG A 45 9.791 4.650 1.641 1.00 45.11 C ATOM 760 NH1 ARG A 45 10.732 4.704 0.704 1.00 73.14 N ATOM 761 NH2 ARG A 45 10.120 4.310 2.881 1.00 32.25 N ATOM 0 H ARG A 45 5.396 7.475 -3.453 1.00 22.22 H new ATOM 0 HA ARG A 45 5.766 8.636 -0.905 1.00 3.24 H new ATOM 0 HB2 ARG A 45 5.892 6.187 -1.521 1.00 22.04 H new ATOM 0 HB3 ARG A 45 7.436 6.503 -2.288 1.00 22.04 H new ATOM 0 HG2 ARG A 45 8.277 7.378 -0.056 1.00 61.54 H new ATOM 0 HG3 ARG A 45 6.771 6.840 0.660 1.00 61.54 H new ATOM 0 HD2 ARG A 45 7.275 4.516 -0.263 1.00 53.10 H new ATOM 0 HD3 ARG A 45 8.859 5.112 -0.716 1.00 53.10 H new ATOM 0 HE ARG A 45 7.865 5.050 2.119 1.00 4.23 H new ATOM 0 HH11 ARG A 45 10.493 4.998 -0.243 1.00 73.14 H new ATOM 0 HH12 ARG A 45 11.694 4.452 0.932 1.00 73.14 H new ATOM 0 HH21 ARG A 45 9.409 4.300 3.613 1.00 32.25 H new ATOM 0 HH22 ARG A 45 11.083 4.059 3.102 1.00 32.25 H new ATOM 775 N LYS A 46 8.238 8.996 -3.077 1.00 54.35 N ATOM 776 CA LYS A 46 9.445 9.754 -3.382 1.00 24.31 C ATOM 777 C LYS A 46 9.100 11.237 -3.514 1.00 45.23 C ATOM 778 O LYS A 46 9.878 12.111 -3.136 1.00 53.12 O ATOM 779 CB LYS A 46 10.069 9.215 -4.681 1.00 44.42 C ATOM 780 CG LYS A 46 11.520 9.624 -4.926 1.00 11.24 C ATOM 781 CD LYS A 46 11.656 11.066 -5.397 1.00 24.01 C ATOM 782 CE LYS A 46 10.959 11.302 -6.728 1.00 34.20 C ATOM 783 NZ LYS A 46 11.576 10.528 -7.837 1.00 51.45 N ATOM 0 H LYS A 46 7.953 8.349 -3.812 1.00 54.35 H new ATOM 0 HA LYS A 46 10.170 9.642 -2.576 1.00 24.31 H new ATOM 0 HB2 LYS A 46 10.013 8.127 -4.667 1.00 44.42 H new ATOM 0 HB3 LYS A 46 9.466 9.555 -5.523 1.00 44.42 H new ATOM 0 HG2 LYS A 46 12.090 9.492 -4.006 1.00 11.24 H new ATOM 0 HG3 LYS A 46 11.959 8.960 -5.671 1.00 11.24 H new ATOM 0 HD2 LYS A 46 11.236 11.734 -4.645 1.00 24.01 H new ATOM 0 HD3 LYS A 46 12.712 11.318 -5.492 1.00 24.01 H new ATOM 0 HE2 LYS A 46 9.908 11.028 -6.638 1.00 34.20 H new ATOM 0 HE3 LYS A 46 10.991 12.365 -6.968 1.00 34.20 H new ATOM 0 HZ1 LYS A 46 11.157 10.823 -8.742 1.00 51.45 H new ATOM 0 HZ2 LYS A 46 12.601 10.705 -7.856 1.00 51.45 H new ATOM 0 HZ3 LYS A 46 11.403 9.513 -7.690 1.00 51.45 H new ATOM 797 N GLN A 47 7.915 11.502 -4.040 1.00 10.33 N ATOM 798 CA GLN A 47 7.451 12.867 -4.248 1.00 52.44 C ATOM 799 C GLN A 47 6.830 13.454 -2.977 1.00 23.12 C ATOM 800 O GLN A 47 6.363 14.594 -2.976 1.00 44.33 O ATOM 801 CB GLN A 47 6.447 12.899 -5.399 1.00 11.12 C ATOM 802 CG GLN A 47 7.076 12.586 -6.748 1.00 63.14 C ATOM 803 CD GLN A 47 6.088 12.670 -7.893 1.00 35.25 C ATOM 804 OE1 GLN A 47 6.455 13.004 -9.019 1.00 60.11 O ATOM 805 NE2 GLN A 47 4.833 12.358 -7.619 1.00 42.32 N ATOM 0 H GLN A 47 7.252 10.785 -4.333 1.00 10.33 H new ATOM 0 HA GLN A 47 8.313 13.484 -4.502 1.00 52.44 H new ATOM 0 HB2 GLN A 47 5.652 12.180 -5.200 1.00 11.12 H new ATOM 0 HB3 GLN A 47 5.983 13.884 -5.441 1.00 11.12 H new ATOM 0 HG2 GLN A 47 7.896 13.280 -6.931 1.00 63.14 H new ATOM 0 HG3 GLN A 47 7.507 11.585 -6.719 1.00 63.14 H new ATOM 0 HE21 GLN A 47 4.570 12.086 -6.672 1.00 42.32 H new ATOM 0 HE22 GLN A 47 4.127 12.389 -8.355 1.00 42.32 H new ATOM 814 N GLY A 48 6.826 12.666 -1.902 1.00 71.24 N ATOM 815 CA GLY A 48 6.328 13.135 -0.617 1.00 24.52 C ATOM 816 C GLY A 48 4.877 13.579 -0.663 1.00 32.23 C ATOM 817 O GLY A 48 4.490 14.526 0.019 1.00 72.02 O ATOM 0 H GLY A 48 7.162 11.703 -1.899 1.00 71.24 H new ATOM 0 HA2 GLY A 48 6.434 12.338 0.119 1.00 24.52 H new ATOM 0 HA3 GLY A 48 6.945 13.967 -0.277 1.00 24.52 H new ATOM 821 N LYS A 49 4.076 12.912 -1.479 1.00 14.33 N ATOM 822 CA LYS A 49 2.665 13.248 -1.595 1.00 50.02 C ATOM 823 C LYS A 49 1.790 12.070 -1.193 1.00 44.15 C ATOM 824 O LYS A 49 0.562 12.131 -1.274 1.00 61.51 O ATOM 825 CB LYS A 49 2.328 13.701 -3.012 1.00 70.42 C ATOM 826 CG LYS A 49 2.851 12.779 -4.101 1.00 4.55 C ATOM 827 CD LYS A 49 2.353 13.207 -5.469 1.00 25.35 C ATOM 828 CE LYS A 49 0.856 12.987 -5.604 1.00 25.04 C ATOM 829 NZ LYS A 49 0.331 13.492 -6.900 1.00 51.03 N ATOM 0 H LYS A 49 4.377 12.137 -2.069 1.00 14.33 H new ATOM 0 HA LYS A 49 2.463 14.074 -0.913 1.00 50.02 H new ATOM 0 HB2 LYS A 49 1.245 13.781 -3.108 1.00 70.42 H new ATOM 0 HB3 LYS A 49 2.737 14.699 -3.169 1.00 70.42 H new ATOM 0 HG2 LYS A 49 3.941 12.782 -4.091 1.00 4.55 H new ATOM 0 HG3 LYS A 49 2.533 11.756 -3.899 1.00 4.55 H new ATOM 0 HD2 LYS A 49 2.584 14.260 -5.630 1.00 25.35 H new ATOM 0 HD3 LYS A 49 2.877 12.644 -6.242 1.00 25.35 H new ATOM 0 HE2 LYS A 49 0.637 11.923 -5.515 1.00 25.04 H new ATOM 0 HE3 LYS A 49 0.341 13.488 -4.785 1.00 25.04 H new ATOM 0 HZ1 LYS A 49 -0.694 13.321 -6.950 1.00 51.03 H new ATOM 0 HZ2 LYS A 49 0.516 14.513 -6.976 1.00 51.03 H new ATOM 0 HZ3 LYS A 49 0.803 12.996 -7.683 1.00 51.03 H new ATOM 843 N LEU A 50 2.442 10.995 -0.783 1.00 33.14 N ATOM 844 CA LEU A 50 1.749 9.841 -0.219 1.00 13.55 C ATOM 845 C LEU A 50 1.008 10.244 1.054 1.00 61.43 C ATOM 846 O LEU A 50 1.506 11.059 1.833 1.00 32.11 O ATOM 847 CB LEU A 50 2.755 8.737 0.141 1.00 54.15 C ATOM 848 CG LEU A 50 2.753 7.487 -0.740 1.00 41.50 C ATOM 849 CD1 LEU A 50 3.695 6.443 -0.162 1.00 21.14 C ATOM 850 CD2 LEU A 50 1.360 6.906 -0.867 1.00 53.14 C ATOM 0 H LEU A 50 3.456 10.894 -0.829 1.00 33.14 H new ATOM 0 HA LEU A 50 1.044 9.473 -0.965 1.00 13.55 H new ATOM 0 HB2 LEU A 50 3.756 9.168 0.116 1.00 54.15 H new ATOM 0 HB3 LEU A 50 2.567 8.428 1.169 1.00 54.15 H new ATOM 0 HG LEU A 50 3.094 7.775 -1.734 1.00 41.50 H new ATOM 0 HD11 LEU A 50 3.688 5.556 -0.795 1.00 21.14 H new ATOM 0 HD12 LEU A 50 4.706 6.849 -0.118 1.00 21.14 H new ATOM 0 HD13 LEU A 50 3.368 6.174 0.842 1.00 21.14 H new ATOM 0 HD21 LEU A 50 1.392 6.019 -1.499 1.00 53.14 H new ATOM 0 HD22 LEU A 50 0.988 6.634 0.121 1.00 53.14 H new ATOM 0 HD23 LEU A 50 0.696 7.646 -1.314 1.00 53.14 H new ATOM 862 N PRO A 51 -0.190 9.690 1.279 1.00 75.01 N ATOM 863 CA PRO A 51 -0.882 9.828 2.555 1.00 43.10 C ATOM 864 C PRO A 51 -0.107 9.147 3.673 1.00 63.33 C ATOM 865 O PRO A 51 0.156 7.944 3.616 1.00 63.13 O ATOM 866 CB PRO A 51 -2.224 9.122 2.331 1.00 21.34 C ATOM 867 CG PRO A 51 -2.378 9.029 0.853 1.00 51.52 C ATOM 868 CD PRO A 51 -0.986 8.941 0.301 1.00 20.54 C ATOM 0 HA PRO A 51 -0.995 10.870 2.853 1.00 43.10 H new ATOM 0 HB2 PRO A 51 -2.230 8.133 2.790 1.00 21.34 H new ATOM 0 HB3 PRO A 51 -3.044 9.685 2.777 1.00 21.34 H new ATOM 0 HG2 PRO A 51 -2.965 8.153 0.575 1.00 51.52 H new ATOM 0 HG3 PRO A 51 -2.900 9.901 0.459 1.00 51.52 H new ATOM 0 HD2 PRO A 51 -0.651 7.907 0.216 1.00 20.54 H new ATOM 0 HD3 PRO A 51 -0.919 9.381 -0.694 1.00 20.54 H new ATOM 876 N ASN A 52 0.266 9.924 4.676 1.00 63.43 N ATOM 877 CA ASN A 52 0.990 9.411 5.833 1.00 23.45 C ATOM 878 C ASN A 52 0.203 8.284 6.497 1.00 73.31 C ATOM 879 O ASN A 52 0.780 7.332 7.028 1.00 53.51 O ATOM 880 CB ASN A 52 1.231 10.545 6.833 1.00 2.14 C ATOM 881 CG ASN A 52 2.178 10.154 7.948 1.00 20.11 C ATOM 882 OD1 ASN A 52 1.760 9.654 8.992 1.00 2.55 O ATOM 883 ND2 ASN A 52 3.459 10.398 7.737 1.00 55.35 N ATOM 0 H ASN A 52 0.077 10.926 4.714 1.00 63.43 H new ATOM 0 HA ASN A 52 1.949 9.013 5.502 1.00 23.45 H new ATOM 0 HB2 ASN A 52 1.636 11.409 6.305 1.00 2.14 H new ATOM 0 HB3 ASN A 52 0.278 10.852 7.263 1.00 2.14 H new ATOM 0 HD21 ASN A 52 4.147 10.170 8.455 1.00 55.35 H new ATOM 0 HD22 ASN A 52 3.761 10.814 6.856 1.00 55.35 H new ATOM 890 N ASP A 53 -1.123 8.396 6.437 1.00 13.25 N ATOM 891 CA ASP A 53 -2.016 7.375 6.976 1.00 22.44 C ATOM 892 C ASP A 53 -1.750 6.028 6.315 1.00 51.51 C ATOM 893 O ASP A 53 -1.724 4.995 6.978 1.00 34.51 O ATOM 894 CB ASP A 53 -3.481 7.766 6.754 1.00 51.40 C ATOM 895 CG ASP A 53 -3.850 9.082 7.410 1.00 32.05 C ATOM 896 OD1 ASP A 53 -4.101 9.094 8.633 1.00 41.34 O ATOM 897 OD2 ASP A 53 -3.899 10.109 6.703 1.00 61.33 O ATOM 0 H ASP A 53 -1.604 9.191 6.017 1.00 13.25 H new ATOM 0 HA ASP A 53 -1.825 7.295 8.046 1.00 22.44 H new ATOM 0 HB2 ASP A 53 -3.675 7.833 5.683 1.00 51.40 H new ATOM 0 HB3 ASP A 53 -4.125 6.978 7.146 1.00 51.40 H new ATOM 902 N ARG A 54 -1.533 6.053 5.003 1.00 74.44 N ATOM 903 CA ARG A 54 -1.256 4.838 4.245 1.00 50.10 C ATOM 904 C ARG A 54 0.021 4.184 4.726 1.00 11.13 C ATOM 905 O ARG A 54 0.040 2.994 5.023 1.00 51.33 O ATOM 906 CB ARG A 54 -1.147 5.146 2.752 1.00 55.41 C ATOM 907 CG ARG A 54 -2.471 5.541 2.136 1.00 63.01 C ATOM 908 CD ARG A 54 -3.485 4.426 2.286 1.00 14.11 C ATOM 909 NE ARG A 54 -4.837 4.873 1.963 1.00 33.23 N ATOM 910 CZ ARG A 54 -5.917 4.530 2.661 1.00 3.02 C ATOM 911 NH1 ARG A 54 -5.803 3.709 3.698 1.00 73.12 N ATOM 912 NH2 ARG A 54 -7.113 5.001 2.325 1.00 12.43 N ATOM 0 H ARG A 54 -1.544 6.905 4.442 1.00 74.44 H new ATOM 0 HA ARG A 54 -2.086 4.149 4.404 1.00 50.10 H new ATOM 0 HB2 ARG A 54 -0.428 5.952 2.604 1.00 55.41 H new ATOM 0 HB3 ARG A 54 -0.757 4.271 2.233 1.00 55.41 H new ATOM 0 HG2 ARG A 54 -2.845 6.446 2.615 1.00 63.01 H new ATOM 0 HG3 ARG A 54 -2.332 5.773 1.080 1.00 63.01 H new ATOM 0 HD2 ARG A 54 -3.211 3.596 1.634 1.00 14.11 H new ATOM 0 HD3 ARG A 54 -3.462 4.049 3.309 1.00 14.11 H new ATOM 0 HE ARG A 54 -4.961 5.484 1.155 1.00 33.23 H new ATOM 0 HH11 ARG A 54 -4.888 3.342 3.959 1.00 73.12 H new ATOM 0 HH12 ARG A 54 -6.630 3.446 4.233 1.00 73.12 H new ATOM 0 HH21 ARG A 54 -7.208 5.630 1.527 1.00 12.43 H new ATOM 0 HH22 ARG A 54 -7.936 4.734 2.865 1.00 12.43 H new ATOM 926 N ARG A 55 1.075 4.978 4.817 1.00 72.35 N ATOM 927 CA ARG A 55 2.373 4.491 5.274 1.00 70.14 C ATOM 928 C ARG A 55 2.239 3.802 6.636 1.00 33.00 C ATOM 929 O ARG A 55 2.886 2.785 6.894 1.00 14.32 O ATOM 930 CB ARG A 55 3.374 5.657 5.336 1.00 15.12 C ATOM 931 CG ARG A 55 4.826 5.244 5.561 1.00 33.13 C ATOM 932 CD ARG A 55 5.137 5.015 7.030 1.00 70.23 C ATOM 933 NE ARG A 55 6.500 4.519 7.236 1.00 13.45 N ATOM 934 CZ ARG A 55 7.067 4.370 8.435 1.00 3.22 C ATOM 935 NH1 ARG A 55 6.417 4.726 9.536 1.00 63.34 N ATOM 936 NH2 ARG A 55 8.296 3.880 8.538 1.00 33.32 N ATOM 0 H ARG A 55 1.060 5.970 4.579 1.00 72.35 H new ATOM 0 HA ARG A 55 2.748 3.752 4.565 1.00 70.14 H new ATOM 0 HB2 ARG A 55 3.312 6.221 4.405 1.00 15.12 H new ATOM 0 HB3 ARG A 55 3.075 6.332 6.138 1.00 15.12 H new ATOM 0 HG2 ARG A 55 5.033 4.332 5.001 1.00 33.13 H new ATOM 0 HG3 ARG A 55 5.487 6.017 5.168 1.00 33.13 H new ATOM 0 HD2 ARG A 55 5.005 5.948 7.577 1.00 70.23 H new ATOM 0 HD3 ARG A 55 4.426 4.300 7.443 1.00 70.23 H new ATOM 0 HE ARG A 55 7.049 4.272 6.413 1.00 13.45 H new ATOM 0 HH11 ARG A 55 5.477 5.117 9.470 1.00 63.34 H new ATOM 0 HH12 ARG A 55 6.857 4.609 10.449 1.00 63.34 H new ATOM 0 HH21 ARG A 55 8.812 3.615 7.699 1.00 33.32 H new ATOM 0 HH22 ARG A 55 8.725 3.768 9.457 1.00 33.32 H new ATOM 950 N LEU A 56 1.385 4.351 7.493 1.00 20.14 N ATOM 951 CA LEU A 56 1.143 3.779 8.815 1.00 51.14 C ATOM 952 C LEU A 56 0.415 2.436 8.690 1.00 0.23 C ATOM 953 O LEU A 56 0.867 1.421 9.224 1.00 33.23 O ATOM 954 CB LEU A 56 0.331 4.767 9.670 1.00 74.42 C ATOM 955 CG LEU A 56 0.289 4.482 11.181 1.00 31.00 C ATOM 956 CD1 LEU A 56 -0.169 5.722 11.932 1.00 51.24 C ATOM 957 CD2 LEU A 56 -0.631 3.310 11.507 1.00 12.54 C ATOM 0 H LEU A 56 0.846 5.194 7.296 1.00 20.14 H new ATOM 0 HA LEU A 56 2.099 3.599 9.307 1.00 51.14 H new ATOM 0 HB2 LEU A 56 0.741 5.766 9.521 1.00 74.42 H new ATOM 0 HB3 LEU A 56 -0.693 4.783 9.296 1.00 74.42 H new ATOM 0 HG LEU A 56 1.297 4.215 11.497 1.00 31.00 H new ATOM 0 HD11 LEU A 56 -0.196 5.511 13.001 1.00 51.24 H new ATOM 0 HD12 LEU A 56 0.525 6.540 11.741 1.00 51.24 H new ATOM 0 HD13 LEU A 56 -1.166 6.005 11.593 1.00 51.24 H new ATOM 0 HD21 LEU A 56 -0.635 3.139 12.583 1.00 12.54 H new ATOM 0 HD22 LEU A 56 -1.643 3.538 11.172 1.00 12.54 H new ATOM 0 HD23 LEU A 56 -0.274 2.415 10.999 1.00 12.54 H new ATOM 969 N LEU A 57 -0.705 2.436 7.970 1.00 52.52 N ATOM 970 CA LEU A 57 -1.513 1.227 7.794 1.00 0.53 C ATOM 971 C LEU A 57 -0.722 0.118 7.104 1.00 45.32 C ATOM 972 O LEU A 57 -0.842 -1.053 7.468 1.00 52.13 O ATOM 973 CB LEU A 57 -2.790 1.534 7.001 1.00 42.54 C ATOM 974 CG LEU A 57 -4.008 1.951 7.838 1.00 41.45 C ATOM 975 CD1 LEU A 57 -3.730 3.227 8.620 1.00 74.43 C ATOM 976 CD2 LEU A 57 -5.225 2.127 6.945 1.00 53.33 C ATOM 0 H LEU A 57 -1.076 3.260 7.497 1.00 52.52 H new ATOM 0 HA LEU A 57 -1.791 0.877 8.788 1.00 0.53 H new ATOM 0 HB2 LEU A 57 -2.571 2.330 6.289 1.00 42.54 H new ATOM 0 HB3 LEU A 57 -3.056 0.651 6.420 1.00 42.54 H new ATOM 0 HG LEU A 57 -4.211 1.158 8.557 1.00 41.45 H new ATOM 0 HD11 LEU A 57 -4.611 3.496 9.202 1.00 74.43 H new ATOM 0 HD12 LEU A 57 -2.887 3.066 9.291 1.00 74.43 H new ATOM 0 HD13 LEU A 57 -3.493 4.034 7.927 1.00 74.43 H new ATOM 0 HD21 LEU A 57 -6.081 2.423 7.551 1.00 53.33 H new ATOM 0 HD22 LEU A 57 -5.023 2.898 6.202 1.00 53.33 H new ATOM 0 HD23 LEU A 57 -5.445 1.186 6.440 1.00 53.33 H new ATOM 988 N LEU A 58 0.087 0.493 6.118 1.00 31.23 N ATOM 989 CA LEU A 58 0.928 -0.464 5.404 1.00 31.40 C ATOM 990 C LEU A 58 1.918 -1.127 6.353 1.00 52.21 C ATOM 991 O LEU A 58 2.157 -2.331 6.279 1.00 2.43 O ATOM 992 CB LEU A 58 1.678 0.223 4.256 1.00 62.42 C ATOM 993 CG LEU A 58 0.985 0.184 2.889 1.00 45.43 C ATOM 994 CD1 LEU A 58 0.912 -1.239 2.368 1.00 33.41 C ATOM 995 CD2 LEU A 58 -0.408 0.790 2.962 1.00 12.54 C ATOM 0 H LEU A 58 0.179 1.456 5.794 1.00 31.23 H new ATOM 0 HA LEU A 58 0.279 -1.233 4.985 1.00 31.40 H new ATOM 0 HB2 LEU A 58 1.845 1.265 4.528 1.00 62.42 H new ATOM 0 HB3 LEU A 58 2.659 -0.242 4.158 1.00 62.42 H new ATOM 0 HG LEU A 58 1.579 0.781 2.197 1.00 45.43 H new ATOM 0 HD11 LEU A 58 0.417 -1.246 1.397 1.00 33.41 H new ATOM 0 HD12 LEU A 58 1.920 -1.641 2.264 1.00 33.41 H new ATOM 0 HD13 LEU A 58 0.347 -1.854 3.068 1.00 33.41 H new ATOM 0 HD21 LEU A 58 -0.875 0.748 1.978 1.00 12.54 H new ATOM 0 HD22 LEU A 58 -1.012 0.228 3.674 1.00 12.54 H new ATOM 0 HD23 LEU A 58 -0.337 1.828 3.286 1.00 12.54 H new ATOM 1007 N ASP A 59 2.471 -0.343 7.264 1.00 41.34 N ATOM 1008 CA ASP A 59 3.411 -0.871 8.244 1.00 3.44 C ATOM 1009 C ASP A 59 2.708 -1.831 9.199 1.00 31.30 C ATOM 1010 O ASP A 59 3.276 -2.844 9.608 1.00 41.44 O ATOM 1011 CB ASP A 59 4.060 0.266 9.033 1.00 72.01 C ATOM 1012 CG ASP A 59 4.978 -0.243 10.122 1.00 64.24 C ATOM 1013 OD1 ASP A 59 6.080 -0.726 9.794 1.00 12.21 O ATOM 1014 OD2 ASP A 59 4.596 -0.174 11.308 1.00 72.33 O ATOM 0 H ASP A 59 2.288 0.657 7.347 1.00 41.34 H new ATOM 0 HA ASP A 59 4.189 -1.415 7.708 1.00 3.44 H new ATOM 0 HB2 ASP A 59 4.626 0.902 8.352 1.00 72.01 H new ATOM 0 HB3 ASP A 59 3.282 0.887 9.477 1.00 72.01 H new ATOM 1019 N LYS A 60 1.458 -1.520 9.522 1.00 30.11 N ATOM 1020 CA LYS A 60 0.676 -2.330 10.439 1.00 42.01 C ATOM 1021 C LYS A 60 0.422 -3.724 9.868 1.00 70.02 C ATOM 1022 O LYS A 60 0.527 -4.722 10.585 1.00 53.52 O ATOM 1023 CB LYS A 60 -0.642 -1.608 10.767 1.00 10.31 C ATOM 1024 CG LYS A 60 -1.667 -2.463 11.501 1.00 73.15 C ATOM 1025 CD LYS A 60 -2.597 -3.171 10.527 1.00 32.12 C ATOM 1026 CE LYS A 60 -3.627 -2.223 9.934 1.00 24.35 C ATOM 1027 NZ LYS A 60 -4.665 -1.846 10.928 1.00 75.14 N ATOM 0 H LYS A 60 0.964 -0.705 9.157 1.00 30.11 H new ATOM 0 HA LYS A 60 1.241 -2.464 11.362 1.00 42.01 H new ATOM 0 HB2 LYS A 60 -0.419 -0.730 11.374 1.00 10.31 H new ATOM 0 HB3 LYS A 60 -1.086 -1.249 9.838 1.00 10.31 H new ATOM 0 HG2 LYS A 60 -1.153 -3.201 12.118 1.00 73.15 H new ATOM 0 HG3 LYS A 60 -2.251 -1.836 12.174 1.00 73.15 H new ATOM 0 HD2 LYS A 60 -2.010 -3.617 9.724 1.00 32.12 H new ATOM 0 HD3 LYS A 60 -3.107 -3.986 11.040 1.00 32.12 H new ATOM 0 HE2 LYS A 60 -3.128 -1.325 9.571 1.00 24.35 H new ATOM 0 HE3 LYS A 60 -4.102 -2.694 9.073 1.00 24.35 H new ATOM 0 HZ1 LYS A 60 -5.461 -1.386 10.441 1.00 75.14 H new ATOM 0 HZ2 LYS A 60 -5.005 -2.699 11.416 1.00 75.14 H new ATOM 0 HZ3 LYS A 60 -4.257 -1.189 11.623 1.00 75.14 H new ATOM 1041 N ILE A 61 0.095 -3.793 8.580 1.00 50.33 N ATOM 1042 CA ILE A 61 -0.209 -5.074 7.942 1.00 75.35 C ATOM 1043 C ILE A 61 1.062 -5.863 7.625 1.00 62.32 C ATOM 1044 O ILE A 61 1.011 -7.070 7.390 1.00 33.23 O ATOM 1045 CB ILE A 61 -1.062 -4.905 6.662 1.00 23.13 C ATOM 1046 CG1 ILE A 61 -0.500 -3.790 5.779 1.00 32.31 C ATOM 1047 CG2 ILE A 61 -2.518 -4.632 7.020 1.00 64.31 C ATOM 1048 CD1 ILE A 61 -1.314 -3.527 4.532 1.00 45.41 C ATOM 0 H ILE A 61 0.034 -2.985 7.961 1.00 50.33 H new ATOM 0 HA ILE A 61 -0.798 -5.640 8.664 1.00 75.35 H new ATOM 0 HB ILE A 61 -1.019 -5.836 6.097 1.00 23.13 H new ATOM 0 HG12 ILE A 61 -0.442 -2.872 6.363 1.00 32.31 H new ATOM 0 HG13 ILE A 61 0.518 -4.048 5.489 1.00 32.31 H new ATOM 0 HG21 ILE A 61 -3.102 -4.516 6.107 1.00 64.31 H new ATOM 0 HG22 ILE A 61 -2.913 -5.466 7.600 1.00 64.31 H new ATOM 0 HG23 ILE A 61 -2.582 -3.718 7.610 1.00 64.31 H new ATOM 0 HD11 ILE A 61 -0.852 -2.724 3.959 1.00 45.41 H new ATOM 0 HD12 ILE A 61 -1.352 -4.431 3.925 1.00 45.41 H new ATOM 0 HD13 ILE A 61 -2.326 -3.236 4.813 1.00 45.41 H new ATOM 1060 N GLY A 62 2.202 -5.186 7.627 1.00 43.03 N ATOM 1061 CA GLY A 62 3.465 -5.888 7.494 1.00 33.41 C ATOM 1062 C GLY A 62 4.247 -5.517 6.250 1.00 50.20 C ATOM 1063 O GLY A 62 4.990 -6.337 5.711 1.00 13.51 O ATOM 0 H GLY A 62 2.276 -4.173 7.717 1.00 43.03 H new ATOM 0 HA2 GLY A 62 4.078 -5.682 8.371 1.00 33.41 H new ATOM 0 HA3 GLY A 62 3.274 -6.961 7.484 1.00 33.41 H new ATOM 1067 N PHE A 63 4.088 -4.290 5.779 1.00 13.45 N ATOM 1068 CA PHE A 63 4.868 -3.818 4.647 1.00 45.20 C ATOM 1069 C PHE A 63 6.209 -3.301 5.135 1.00 72.12 C ATOM 1070 O PHE A 63 6.290 -2.251 5.767 1.00 51.34 O ATOM 1071 CB PHE A 63 4.110 -2.727 3.885 1.00 35.40 C ATOM 1072 CG PHE A 63 4.671 -2.420 2.524 1.00 15.13 C ATOM 1073 CD1 PHE A 63 5.714 -1.521 2.369 1.00 62.34 C ATOM 1074 CD2 PHE A 63 4.142 -3.026 1.397 1.00 25.13 C ATOM 1075 CE1 PHE A 63 6.219 -1.234 1.115 1.00 42.32 C ATOM 1076 CE2 PHE A 63 4.641 -2.741 0.141 1.00 4.33 C ATOM 1077 CZ PHE A 63 5.682 -1.844 -0.001 1.00 21.40 C ATOM 0 H PHE A 63 3.432 -3.608 6.160 1.00 13.45 H new ATOM 0 HA PHE A 63 5.037 -4.648 3.960 1.00 45.20 H new ATOM 0 HB2 PHE A 63 3.069 -3.032 3.776 1.00 35.40 H new ATOM 0 HB3 PHE A 63 4.114 -1.814 4.481 1.00 35.40 H new ATOM 0 HD1 PHE A 63 6.137 -1.039 3.238 1.00 62.34 H new ATOM 0 HD2 PHE A 63 3.330 -3.730 1.501 1.00 25.13 H new ATOM 0 HE1 PHE A 63 7.033 -0.533 1.008 1.00 42.32 H new ATOM 0 HE2 PHE A 63 4.217 -3.219 -0.730 1.00 4.33 H new ATOM 0 HZ PHE A 63 6.075 -1.621 -0.982 1.00 21.40 H new ATOM 1087 N VAL A 64 7.250 -4.070 4.867 1.00 2.33 N ATOM 1088 CA VAL A 64 8.588 -3.738 5.318 1.00 52.44 C ATOM 1089 C VAL A 64 9.183 -2.602 4.476 1.00 50.45 C ATOM 1090 O VAL A 64 9.102 -2.618 3.248 1.00 34.53 O ATOM 1091 CB VAL A 64 9.486 -4.995 5.281 1.00 61.45 C ATOM 1092 CG1 VAL A 64 9.701 -5.495 3.861 1.00 20.15 C ATOM 1093 CG2 VAL A 64 10.814 -4.741 5.967 1.00 4.42 C ATOM 0 H VAL A 64 7.191 -4.937 4.333 1.00 2.33 H new ATOM 0 HA VAL A 64 8.534 -3.386 6.348 1.00 52.44 H new ATOM 0 HB VAL A 64 8.963 -5.778 5.830 1.00 61.45 H new ATOM 0 HG11 VAL A 64 10.338 -6.380 3.879 1.00 20.15 H new ATOM 0 HG12 VAL A 64 8.739 -5.749 3.415 1.00 20.15 H new ATOM 0 HG13 VAL A 64 10.181 -4.715 3.269 1.00 20.15 H new ATOM 0 HG21 VAL A 64 11.424 -5.643 5.925 1.00 4.42 H new ATOM 0 HG22 VAL A 64 11.335 -3.927 5.462 1.00 4.42 H new ATOM 0 HG23 VAL A 64 10.640 -4.469 7.008 1.00 4.42 H new