USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 376 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 5 SER OG : rot 32:sc= 0.178 USER MOD Single : A 7 THR OG1 : rot 155:sc= 0.953 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -174:sc= -0.981 (180deg=-1.07) USER MOD Single : A 16 LYS NZ :NH3+ -116:sc= 0.0992 (180deg=0.0486) USER MOD Single : A 23 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0486) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 29 THR OG1 : rot 35:sc= 0.857 USER MOD Single : A 31 ASN : amide:sc= -0.0468 K(o=-0.047,f=-1.2!) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.279 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.0399 USER MOD Single : A 48 LYS NZ :NH3+ 167:sc= 1.04 (180deg=0.894) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 0.733 -9.473 -3.325 1.00 44.35 N ATOM 62 CA SER A 5 -0.098 -9.318 -4.500 1.00 51.34 C ATOM 63 C SER A 5 -0.704 -7.921 -4.540 1.00 35.35 C ATOM 64 O SER A 5 -1.664 -7.621 -3.830 1.00 62.43 O ATOM 65 CB SER A 5 -1.192 -10.385 -4.510 1.00 51.55 C ATOM 66 OG SER A 5 -0.637 -11.682 -4.334 1.00 33.35 O ATOM 0 HA SER A 5 0.518 -9.446 -5.390 1.00 51.34 H new ATOM 0 HB2 SER A 5 -1.911 -10.182 -3.716 1.00 51.55 H new ATOM 0 HB3 SER A 5 -1.738 -10.343 -5.453 1.00 51.55 H new ATOM 0 HG SER A 5 0.160 -11.622 -3.767 1.00 33.35 H new ATOM 72 N TRP A 6 -0.115 -7.065 -5.353 1.00 53.22 N ATOM 73 CA TRP A 6 -0.585 -5.699 -5.500 1.00 41.11 C ATOM 74 C TRP A 6 -1.480 -5.567 -6.719 1.00 14.41 C ATOM 75 O TRP A 6 -1.131 -6.023 -7.810 1.00 50.11 O ATOM 76 CB TRP A 6 0.597 -4.737 -5.616 1.00 65.34 C ATOM 77 CG TRP A 6 1.148 -4.319 -4.288 1.00 11.01 C ATOM 78 CD1 TRP A 6 1.755 -5.112 -3.357 1.00 33.44 C ATOM 79 CD2 TRP A 6 1.143 -2.995 -3.749 1.00 25.44 C ATOM 80 NE1 TRP A 6 2.111 -4.358 -2.262 1.00 12.11 N ATOM 81 CE2 TRP A 6 1.749 -3.054 -2.483 1.00 43.21 C ATOM 82 CE3 TRP A 6 0.678 -1.764 -4.221 1.00 3.31 C ATOM 83 CZ2 TRP A 6 1.902 -1.925 -1.681 1.00 55.42 C ATOM 84 CZ3 TRP A 6 0.831 -0.644 -3.426 1.00 71.34 C ATOM 85 CH2 TRP A 6 1.439 -0.732 -2.168 1.00 71.43 C ATOM 0 H TRP A 6 0.697 -7.293 -5.927 1.00 53.22 H new ATOM 0 HA TRP A 6 -1.164 -5.443 -4.613 1.00 41.11 H new ATOM 0 HB2 TRP A 6 1.388 -5.211 -6.197 1.00 65.34 H new ATOM 0 HB3 TRP A 6 0.283 -3.851 -6.168 1.00 65.34 H new ATOM 0 HD1 TRP A 6 1.930 -6.172 -3.464 1.00 33.44 H new ATOM 0 HE1 TRP A 6 2.570 -4.712 -1.422 1.00 12.11 H new ATOM 0 HE3 TRP A 6 0.207 -1.690 -5.190 1.00 3.31 H new ATOM 0 HZ2 TRP A 6 2.369 -1.989 -0.709 1.00 55.42 H new ATOM 0 HZ3 TRP A 6 0.477 0.313 -3.780 1.00 71.34 H new ATOM 0 HH2 TRP A 6 1.545 0.160 -1.569 1.00 71.43 H new ATOM 96 N THR A 7 -2.637 -4.958 -6.534 1.00 53.31 N ATOM 97 CA THR A 7 -3.538 -4.715 -7.636 1.00 23.04 C ATOM 98 C THR A 7 -3.239 -3.362 -8.274 1.00 31.30 C ATOM 99 O THR A 7 -2.527 -2.535 -7.696 1.00 1.11 O ATOM 100 CB THR A 7 -5.010 -4.780 -7.187 1.00 1.24 C ATOM 101 OG1 THR A 7 -5.253 -3.834 -6.138 1.00 63.34 O ATOM 102 CG2 THR A 7 -5.370 -6.178 -6.704 1.00 41.32 C ATOM 0 H THR A 7 -2.971 -4.624 -5.630 1.00 53.31 H new ATOM 0 HA THR A 7 -3.380 -5.501 -8.375 1.00 23.04 H new ATOM 0 HB THR A 7 -5.634 -4.535 -8.047 1.00 1.24 H new ATOM 0 HG1 THR A 7 -6.202 -3.591 -6.130 1.00 63.34 H new ATOM 0 HG21 THR A 7 -6.414 -6.198 -6.393 1.00 41.32 H new ATOM 0 HG22 THR A 7 -5.219 -6.893 -7.513 1.00 41.32 H new ATOM 0 HG23 THR A 7 -4.735 -6.446 -5.860 1.00 41.32 H new ATOM 110 N ALA A 8 -3.777 -3.144 -9.464 1.00 32.55 N ATOM 111 CA ALA A 8 -3.528 -1.918 -10.205 1.00 54.14 C ATOM 112 C ALA A 8 -4.036 -0.694 -9.446 1.00 73.15 C ATOM 113 O ALA A 8 -3.437 0.378 -9.522 1.00 4.32 O ATOM 114 CB ALA A 8 -4.170 -2.002 -11.579 1.00 44.10 C ATOM 0 H ALA A 8 -4.392 -3.804 -9.939 1.00 32.55 H new ATOM 0 HA ALA A 8 -2.450 -1.805 -10.324 1.00 54.14 H new ATOM 0 HB1 ALA A 8 -3.979 -1.079 -12.127 1.00 44.10 H new ATOM 0 HB2 ALA A 8 -3.748 -2.844 -12.127 1.00 44.10 H new ATOM 0 HB3 ALA A 8 -5.245 -2.143 -11.470 1.00 44.10 H new ATOM 120 N GLU A 9 -5.125 -0.871 -8.697 1.00 22.10 N ATOM 121 CA GLU A 9 -5.738 0.231 -7.955 1.00 74.12 C ATOM 122 C GLU A 9 -4.728 0.882 -7.018 1.00 61.51 C ATOM 123 O GLU A 9 -4.529 2.100 -7.052 1.00 64.13 O ATOM 124 CB GLU A 9 -6.942 -0.243 -7.129 1.00 44.23 C ATOM 125 CG GLU A 9 -7.955 -1.076 -7.897 1.00 74.23 C ATOM 126 CD GLU A 9 -7.549 -2.531 -7.987 1.00 25.43 C ATOM 127 OE1 GLU A 9 -7.744 -3.264 -6.999 1.00 55.41 O ATOM 128 OE2 GLU A 9 -7.011 -2.939 -9.036 1.00 1.41 O ATOM 0 H GLU A 9 -5.601 -1.767 -8.588 1.00 22.10 H new ATOM 0 HA GLU A 9 -6.078 0.957 -8.694 1.00 74.12 H new ATOM 0 HB2 GLU A 9 -6.577 -0.828 -6.285 1.00 44.23 H new ATOM 0 HB3 GLU A 9 -7.448 0.630 -6.717 1.00 44.23 H new ATOM 0 HG2 GLU A 9 -8.928 -1.002 -7.410 1.00 74.23 H new ATOM 0 HG3 GLU A 9 -8.069 -0.670 -8.902 1.00 74.23 H new ATOM 135 N ALA A 10 -4.082 0.061 -6.197 1.00 74.03 N ATOM 136 CA ALA A 10 -3.136 0.555 -5.205 1.00 62.13 C ATOM 137 C ALA A 10 -1.941 1.233 -5.870 1.00 54.03 C ATOM 138 O ALA A 10 -1.501 2.298 -5.436 1.00 2.05 O ATOM 139 CB ALA A 10 -2.676 -0.580 -4.305 1.00 23.41 C ATOM 0 H ALA A 10 -4.197 -0.952 -6.200 1.00 74.03 H new ATOM 0 HA ALA A 10 -3.644 1.302 -4.595 1.00 62.13 H new ATOM 0 HB1 ALA A 10 -1.970 -0.197 -3.569 1.00 23.41 H new ATOM 0 HB2 ALA A 10 -3.537 -1.010 -3.793 1.00 23.41 H new ATOM 0 HB3 ALA A 10 -2.191 -1.348 -4.907 1.00 23.41 H new ATOM 145 N GLU A 11 -1.444 0.627 -6.943 1.00 3.44 N ATOM 146 CA GLU A 11 -0.296 1.165 -7.669 1.00 63.24 C ATOM 147 C GLU A 11 -0.609 2.521 -8.302 1.00 3.42 C ATOM 148 O GLU A 11 0.233 3.419 -8.299 1.00 73.01 O ATOM 149 CB GLU A 11 0.169 0.176 -8.737 1.00 52.11 C ATOM 150 CG GLU A 11 1.064 -0.932 -8.199 1.00 20.43 C ATOM 151 CD GLU A 11 2.435 -0.430 -7.779 1.00 4.11 C ATOM 152 OE1 GLU A 11 2.893 0.594 -8.331 1.00 34.11 O ATOM 153 OE2 GLU A 11 3.078 -1.070 -6.916 1.00 0.51 O ATOM 0 H GLU A 11 -1.818 -0.239 -7.331 1.00 3.44 H new ATOM 0 HA GLU A 11 0.507 1.315 -6.948 1.00 63.24 H new ATOM 0 HB2 GLU A 11 -0.705 -0.273 -9.209 1.00 52.11 H new ATOM 0 HB3 GLU A 11 0.707 0.720 -9.514 1.00 52.11 H new ATOM 0 HG2 GLU A 11 0.577 -1.403 -7.345 1.00 20.43 H new ATOM 0 HG3 GLU A 11 1.182 -1.701 -8.963 1.00 20.43 H new ATOM 160 N LYS A 12 -1.822 2.677 -8.831 1.00 61.11 N ATOM 161 CA LYS A 12 -2.223 3.937 -9.457 1.00 54.52 C ATOM 162 C LYS A 12 -2.397 5.037 -8.413 1.00 20.41 C ATOM 163 O LYS A 12 -2.158 6.215 -8.690 1.00 12.42 O ATOM 164 CB LYS A 12 -3.518 3.764 -10.253 1.00 4.31 C ATOM 165 CG LYS A 12 -3.383 2.818 -11.435 1.00 14.03 C ATOM 166 CD LYS A 12 -2.285 3.270 -12.384 1.00 13.23 C ATOM 167 CE LYS A 12 -2.047 2.259 -13.490 1.00 51.51 C ATOM 168 NZ LYS A 12 -0.904 2.655 -14.352 1.00 64.35 N ATOM 0 H LYS A 12 -2.540 1.952 -8.839 1.00 61.11 H new ATOM 0 HA LYS A 12 -1.428 4.231 -10.142 1.00 54.52 H new ATOM 0 HB2 LYS A 12 -4.297 3.392 -9.587 1.00 4.31 H new ATOM 0 HB3 LYS A 12 -3.846 4.739 -10.614 1.00 4.31 H new ATOM 0 HG2 LYS A 12 -3.164 1.813 -11.075 1.00 14.03 H new ATOM 0 HG3 LYS A 12 -4.331 2.765 -11.971 1.00 14.03 H new ATOM 0 HD2 LYS A 12 -2.555 4.231 -12.822 1.00 13.23 H new ATOM 0 HD3 LYS A 12 -1.361 3.422 -11.826 1.00 13.23 H new ATOM 0 HE2 LYS A 12 -1.853 1.279 -13.053 1.00 51.51 H new ATOM 0 HE3 LYS A 12 -2.947 2.164 -14.098 1.00 51.51 H new ATOM 0 HZ1 LYS A 12 -0.768 1.943 -15.098 1.00 64.35 H new ATOM 0 HZ2 LYS A 12 -1.101 3.579 -14.787 1.00 64.35 H new ATOM 0 HZ3 LYS A 12 -0.041 2.721 -13.775 1.00 64.35 H new ATOM 182 N MET A 13 -2.822 4.647 -7.220 1.00 43.30 N ATOM 183 CA MET A 13 -2.959 5.584 -6.112 1.00 2.45 C ATOM 184 C MET A 13 -1.584 5.964 -5.580 1.00 12.20 C ATOM 185 O MET A 13 -1.297 7.139 -5.349 1.00 72.13 O ATOM 186 CB MET A 13 -3.810 4.969 -4.998 1.00 14.05 C ATOM 187 CG MET A 13 -5.273 4.792 -5.383 1.00 75.11 C ATOM 188 SD MET A 13 -6.201 3.803 -4.194 1.00 32.45 S ATOM 189 CE MET A 13 -5.975 4.752 -2.692 1.00 62.42 C ATOM 0 H MET A 13 -3.079 3.686 -6.993 1.00 43.30 H new ATOM 0 HA MET A 13 -3.458 6.484 -6.471 1.00 2.45 H new ATOM 0 HB2 MET A 13 -3.394 3.999 -4.726 1.00 14.05 H new ATOM 0 HB3 MET A 13 -3.749 5.602 -4.113 1.00 14.05 H new ATOM 0 HG2 MET A 13 -5.740 5.773 -5.474 1.00 75.11 H new ATOM 0 HG3 MET A 13 -5.330 4.319 -6.363 1.00 75.11 H new ATOM 0 HE1 MET A 13 -6.403 4.208 -1.850 1.00 62.42 H new ATOM 0 HE2 MET A 13 -4.911 4.911 -2.519 1.00 62.42 H new ATOM 0 HE3 MET A 13 -6.474 5.716 -2.792 1.00 62.42 H new ATOM 199 N LEU A 14 -0.728 4.963 -5.419 1.00 22.30 N ATOM 200 CA LEU A 14 0.624 5.168 -4.914 1.00 34.43 C ATOM 201 C LEU A 14 1.480 5.917 -5.936 1.00 0.04 C ATOM 202 O LEU A 14 2.437 6.601 -5.580 1.00 34.31 O ATOM 203 CB LEU A 14 1.263 3.816 -4.579 1.00 72.43 C ATOM 204 CG LEU A 14 2.625 3.881 -3.887 1.00 75.13 C ATOM 205 CD1 LEU A 14 2.505 4.537 -2.521 1.00 20.14 C ATOM 206 CD2 LEU A 14 3.217 2.486 -3.759 1.00 73.43 C ATOM 0 H LEU A 14 -0.949 3.991 -5.633 1.00 22.30 H new ATOM 0 HA LEU A 14 0.568 5.774 -4.009 1.00 34.43 H new ATOM 0 HB2 LEU A 14 0.578 3.259 -3.940 1.00 72.43 H new ATOM 0 HB3 LEU A 14 1.372 3.247 -5.502 1.00 72.43 H new ATOM 0 HG LEU A 14 3.293 4.489 -4.497 1.00 75.13 H new ATOM 0 HD11 LEU A 14 3.486 4.572 -2.047 1.00 20.14 H new ATOM 0 HD12 LEU A 14 2.121 5.551 -2.637 1.00 20.14 H new ATOM 0 HD13 LEU A 14 1.822 3.959 -1.899 1.00 20.14 H new ATOM 0 HD21 LEU A 14 4.187 2.546 -3.265 1.00 73.43 H new ATOM 0 HD22 LEU A 14 2.548 1.859 -3.170 1.00 73.43 H new ATOM 0 HD23 LEU A 14 3.342 2.051 -4.751 1.00 73.43 H new ATOM 218 N GLY A 15 1.120 5.788 -7.208 1.00 15.12 N ATOM 219 CA GLY A 15 1.854 6.449 -8.276 1.00 1.34 C ATOM 220 C GLY A 15 1.775 7.963 -8.200 1.00 13.11 C ATOM 221 O GLY A 15 2.591 8.664 -8.799 1.00 62.40 O ATOM 0 H GLY A 15 0.325 5.232 -7.523 1.00 15.12 H new ATOM 0 HA2 GLY A 15 2.899 6.143 -8.235 1.00 1.34 H new ATOM 0 HA3 GLY A 15 1.462 6.118 -9.238 1.00 1.34 H new ATOM 225 N LYS A 16 0.801 8.465 -7.454 1.00 11.44 N ATOM 226 CA LYS A 16 0.622 9.902 -7.292 1.00 71.11 C ATOM 227 C LYS A 16 1.504 10.425 -6.168 1.00 4.22 C ATOM 228 O LYS A 16 1.565 11.626 -5.908 1.00 41.53 O ATOM 229 CB LYS A 16 -0.842 10.211 -7.001 1.00 23.44 C ATOM 230 CG LYS A 16 -1.774 9.802 -8.130 1.00 71.43 C ATOM 231 CD LYS A 16 -3.212 10.191 -7.847 1.00 20.52 C ATOM 232 CE LYS A 16 -4.127 9.770 -8.983 1.00 3.21 C ATOM 233 NZ LYS A 16 -4.170 8.291 -9.153 1.00 1.14 N ATOM 0 H LYS A 16 0.120 7.897 -6.950 1.00 11.44 H new ATOM 0 HA LYS A 16 0.914 10.399 -8.217 1.00 71.11 H new ATOM 0 HB2 LYS A 16 -1.141 9.697 -6.087 1.00 23.44 H new ATOM 0 HB3 LYS A 16 -0.952 11.280 -6.816 1.00 23.44 H new ATOM 0 HG2 LYS A 16 -1.447 10.271 -9.058 1.00 71.43 H new ATOM 0 HG3 LYS A 16 -1.712 8.724 -8.279 1.00 71.43 H new ATOM 0 HD2 LYS A 16 -3.542 9.725 -6.919 1.00 20.52 H new ATOM 0 HD3 LYS A 16 -3.278 11.269 -7.703 1.00 20.52 H new ATOM 0 HE2 LYS A 16 -5.134 10.141 -8.793 1.00 3.21 H new ATOM 0 HE3 LYS A 16 -3.787 10.231 -9.911 1.00 3.21 H new ATOM 0 HZ1 LYS A 16 -3.778 8.037 -10.082 1.00 1.14 H new ATOM 0 HZ2 LYS A 16 -3.608 7.839 -8.404 1.00 1.14 H new ATOM 0 HZ3 LYS A 16 -5.155 7.963 -9.092 1.00 1.14 H new ATOM 247 N VAL A 17 2.185 9.510 -5.505 1.00 53.31 N ATOM 248 CA VAL A 17 3.078 9.851 -4.415 1.00 72.14 C ATOM 249 C VAL A 17 4.526 9.842 -4.909 1.00 33.22 C ATOM 250 O VAL A 17 4.944 8.915 -5.604 1.00 34.23 O ATOM 251 CB VAL A 17 2.902 8.859 -3.247 1.00 73.05 C ATOM 252 CG1 VAL A 17 3.940 9.082 -2.157 1.00 41.32 C ATOM 253 CG2 VAL A 17 1.496 8.957 -2.673 1.00 1.32 C ATOM 0 H VAL A 17 2.135 8.511 -5.706 1.00 53.31 H new ATOM 0 HA VAL A 17 2.833 10.851 -4.056 1.00 72.14 H new ATOM 0 HB VAL A 17 3.052 7.854 -3.643 1.00 73.05 H new ATOM 0 HG11 VAL A 17 3.783 8.364 -1.352 1.00 41.32 H new ATOM 0 HG12 VAL A 17 4.939 8.948 -2.573 1.00 41.32 H new ATOM 0 HG13 VAL A 17 3.843 10.094 -1.764 1.00 41.32 H new ATOM 0 HG21 VAL A 17 1.389 8.250 -1.850 1.00 1.32 H new ATOM 0 HG22 VAL A 17 1.322 9.969 -2.307 1.00 1.32 H new ATOM 0 HG23 VAL A 17 0.769 8.722 -3.450 1.00 1.32 H new ATOM 263 N PRO A 18 5.295 10.897 -4.593 1.00 63.12 N ATOM 264 CA PRO A 18 6.698 11.021 -5.017 1.00 2.43 C ATOM 265 C PRO A 18 7.547 9.828 -4.604 1.00 43.23 C ATOM 266 O PRO A 18 7.400 9.283 -3.511 1.00 73.01 O ATOM 267 CB PRO A 18 7.185 12.304 -4.335 1.00 32.43 C ATOM 268 CG PRO A 18 6.152 12.629 -3.306 1.00 53.34 C ATOM 269 CD PRO A 18 4.859 12.058 -3.807 1.00 55.45 C ATOM 0 HA PRO A 18 6.782 11.055 -6.103 1.00 2.43 H new ATOM 0 HB2 PRO A 18 8.163 12.157 -3.876 1.00 32.43 H new ATOM 0 HB3 PRO A 18 7.290 13.115 -5.055 1.00 32.43 H new ATOM 0 HG2 PRO A 18 6.418 12.199 -2.340 1.00 53.34 H new ATOM 0 HG3 PRO A 18 6.071 13.707 -3.164 1.00 53.34 H new ATOM 0 HD2 PRO A 18 4.202 11.767 -2.988 1.00 55.45 H new ATOM 0 HD3 PRO A 18 4.310 12.775 -4.417 1.00 55.45 H new ATOM 277 N PHE A 19 8.458 9.462 -5.494 1.00 71.20 N ATOM 278 CA PHE A 19 9.191 8.206 -5.412 1.00 43.55 C ATOM 279 C PHE A 19 9.967 8.053 -4.106 1.00 54.21 C ATOM 280 O PHE A 19 10.073 6.946 -3.573 1.00 51.32 O ATOM 281 CB PHE A 19 10.145 8.097 -6.597 1.00 63.35 C ATOM 282 CG PHE A 19 10.689 6.719 -6.789 1.00 55.43 C ATOM 283 CD1 PHE A 19 9.844 5.689 -7.148 1.00 32.44 C ATOM 284 CD2 PHE A 19 12.035 6.454 -6.615 1.00 10.34 C ATOM 285 CE1 PHE A 19 10.330 4.409 -7.330 1.00 25.21 C ATOM 286 CE2 PHE A 19 12.531 5.178 -6.794 1.00 23.22 C ATOM 287 CZ PHE A 19 11.676 4.153 -7.153 1.00 13.21 C ATOM 0 H PHE A 19 8.712 10.033 -6.300 1.00 71.20 H new ATOM 0 HA PHE A 19 8.456 7.401 -5.438 1.00 43.55 H new ATOM 0 HB2 PHE A 19 9.624 8.405 -7.504 1.00 63.35 H new ATOM 0 HB3 PHE A 19 10.973 8.791 -6.454 1.00 63.35 H new ATOM 0 HD1 PHE A 19 8.791 5.886 -7.288 1.00 32.44 H new ATOM 0 HD2 PHE A 19 12.705 7.254 -6.336 1.00 10.34 H new ATOM 0 HE1 PHE A 19 9.659 3.610 -7.610 1.00 25.21 H new ATOM 0 HE2 PHE A 19 13.584 4.981 -6.654 1.00 23.22 H new ATOM 0 HZ PHE A 19 12.060 3.153 -7.295 1.00 13.21 H new ATOM 297 N PHE A 20 10.493 9.162 -3.597 1.00 22.44 N ATOM 298 CA PHE A 20 11.340 9.143 -2.405 1.00 41.12 C ATOM 299 C PHE A 20 10.642 8.438 -1.246 1.00 53.43 C ATOM 300 O PHE A 20 11.229 7.576 -0.585 1.00 61.15 O ATOM 301 CB PHE A 20 11.711 10.565 -1.983 1.00 33.21 C ATOM 302 CG PHE A 20 12.241 11.416 -3.101 1.00 64.02 C ATOM 303 CD1 PHE A 20 13.517 11.217 -3.602 1.00 60.10 C ATOM 304 CD2 PHE A 20 11.459 12.420 -3.650 1.00 3.21 C ATOM 305 CE1 PHE A 20 14.001 12.000 -4.631 1.00 62.12 C ATOM 306 CE2 PHE A 20 11.936 13.205 -4.680 1.00 23.41 C ATOM 307 CZ PHE A 20 13.209 12.997 -5.170 1.00 13.12 C ATOM 0 H PHE A 20 10.348 10.091 -3.992 1.00 22.44 H new ATOM 0 HA PHE A 20 12.247 8.594 -2.657 1.00 41.12 H new ATOM 0 HB2 PHE A 20 10.831 11.048 -1.558 1.00 33.21 H new ATOM 0 HB3 PHE A 20 12.460 10.515 -1.192 1.00 33.21 H new ATOM 0 HD1 PHE A 20 14.140 10.441 -3.183 1.00 60.10 H new ATOM 0 HD2 PHE A 20 10.464 12.590 -3.267 1.00 3.21 H new ATOM 0 HE1 PHE A 20 14.997 11.834 -5.014 1.00 62.12 H new ATOM 0 HE2 PHE A 20 11.314 13.981 -5.102 1.00 23.41 H new ATOM 0 HZ PHE A 20 13.586 13.612 -5.974 1.00 13.12 H new ATOM 317 N VAL A 21 9.392 8.806 -1.004 1.00 63.34 N ATOM 318 CA VAL A 21 8.618 8.199 0.068 1.00 71.14 C ATOM 319 C VAL A 21 7.703 7.101 -0.468 1.00 70.40 C ATOM 320 O VAL A 21 7.253 6.243 0.286 1.00 74.54 O ATOM 321 CB VAL A 21 7.779 9.248 0.834 1.00 13.15 C ATOM 322 CG1 VAL A 21 8.680 10.305 1.462 1.00 52.15 C ATOM 323 CG2 VAL A 21 6.747 9.897 -0.078 1.00 25.54 C ATOM 0 H VAL A 21 8.893 9.520 -1.534 1.00 63.34 H new ATOM 0 HA VAL A 21 9.333 7.758 0.763 1.00 71.14 H new ATOM 0 HB VAL A 21 7.246 8.732 1.632 1.00 13.15 H new ATOM 0 HG11 VAL A 21 8.069 11.033 1.996 1.00 52.15 H new ATOM 0 HG12 VAL A 21 9.369 9.828 2.159 1.00 52.15 H new ATOM 0 HG13 VAL A 21 9.247 10.811 0.680 1.00 52.15 H new ATOM 0 HG21 VAL A 21 6.172 10.630 0.487 1.00 25.54 H new ATOM 0 HG22 VAL A 21 7.254 10.393 -0.906 1.00 25.54 H new ATOM 0 HG23 VAL A 21 6.076 9.133 -0.470 1.00 25.54 H new ATOM 333 N ARG A 22 7.449 7.124 -1.776 1.00 34.24 N ATOM 334 CA ARG A 22 6.570 6.148 -2.415 1.00 63.04 C ATOM 335 C ARG A 22 7.057 4.729 -2.159 1.00 42.02 C ATOM 336 O ARG A 22 6.286 3.854 -1.763 1.00 73.45 O ATOM 337 CB ARG A 22 6.510 6.389 -3.924 1.00 63.33 C ATOM 338 CG ARG A 22 5.506 5.500 -4.628 1.00 74.22 C ATOM 339 CD ARG A 22 5.663 5.536 -6.141 1.00 64.31 C ATOM 340 NE ARG A 22 4.526 4.903 -6.806 1.00 2.45 N ATOM 341 CZ ARG A 22 4.480 3.617 -7.167 1.00 4.42 C ATOM 342 NH1 ARG A 22 5.538 2.831 -6.990 1.00 41.32 N ATOM 343 NH2 ARG A 22 3.374 3.122 -7.716 1.00 43.34 N ATOM 0 H ARG A 22 7.843 7.813 -2.417 1.00 34.24 H new ATOM 0 HA ARG A 22 5.575 6.268 -1.986 1.00 63.04 H new ATOM 0 HB2 ARG A 22 6.255 7.432 -4.109 1.00 63.33 H new ATOM 0 HB3 ARG A 22 7.498 6.221 -4.352 1.00 63.33 H new ATOM 0 HG2 ARG A 22 5.623 4.475 -4.277 1.00 74.22 H new ATOM 0 HG3 ARG A 22 4.497 5.814 -4.362 1.00 74.22 H new ATOM 0 HD2 ARG A 22 5.754 6.570 -6.475 1.00 64.31 H new ATOM 0 HD3 ARG A 22 6.584 5.027 -6.426 1.00 64.31 H new ATOM 0 HE ARG A 22 3.711 5.483 -7.009 1.00 2.45 H new ATOM 0 HH11 ARG A 22 6.391 3.209 -6.577 1.00 41.32 H new ATOM 0 HH12 ARG A 22 5.497 1.850 -7.267 1.00 41.32 H new ATOM 0 HH21 ARG A 22 2.563 3.724 -7.861 1.00 43.34 H new ATOM 0 HH22 ARG A 22 3.337 2.141 -7.992 1.00 43.34 H new ATOM 357 N LYS A 23 8.344 4.516 -2.384 1.00 55.23 N ATOM 358 CA LYS A 23 8.944 3.203 -2.213 1.00 13.10 C ATOM 359 C LYS A 23 8.881 2.771 -0.750 1.00 14.15 C ATOM 360 O LYS A 23 8.706 1.591 -0.449 1.00 51.04 O ATOM 361 CB LYS A 23 10.387 3.229 -2.719 1.00 1.22 C ATOM 362 CG LYS A 23 11.102 1.893 -2.626 1.00 1.43 C ATOM 363 CD LYS A 23 12.387 1.903 -3.431 1.00 24.44 C ATOM 364 CE LYS A 23 13.177 0.621 -3.232 1.00 72.34 C ATOM 365 NZ LYS A 23 13.807 0.559 -1.887 1.00 23.23 N ATOM 0 H LYS A 23 8.996 5.240 -2.687 1.00 55.23 H new ATOM 0 HA LYS A 23 8.383 2.473 -2.797 1.00 13.10 H new ATOM 0 HB2 LYS A 23 10.390 3.559 -3.758 1.00 1.22 H new ATOM 0 HB3 LYS A 23 10.947 3.969 -2.148 1.00 1.22 H new ATOM 0 HG2 LYS A 23 11.325 1.668 -1.583 1.00 1.43 H new ATOM 0 HG3 LYS A 23 10.448 1.101 -2.990 1.00 1.43 H new ATOM 0 HD2 LYS A 23 12.154 2.028 -4.489 1.00 24.44 H new ATOM 0 HD3 LYS A 23 12.996 2.757 -3.135 1.00 24.44 H new ATOM 0 HE2 LYS A 23 12.516 -0.236 -3.363 1.00 72.34 H new ATOM 0 HE3 LYS A 23 13.949 0.548 -3.998 1.00 72.34 H new ATOM 0 HZ1 LYS A 23 14.457 -0.252 -1.845 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 14.336 1.437 -1.711 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 13.069 0.449 -1.163 1.00 23.23 H new ATOM 379 N LYS A 24 8.995 3.740 0.149 1.00 43.23 N ATOM 380 CA LYS A 24 8.907 3.475 1.578 1.00 54.11 C ATOM 381 C LYS A 24 7.482 3.085 1.966 1.00 63.42 C ATOM 382 O LYS A 24 7.270 2.096 2.665 1.00 34.31 O ATOM 383 CB LYS A 24 9.347 4.705 2.373 1.00 53.32 C ATOM 384 CG LYS A 24 9.246 4.521 3.879 1.00 51.21 C ATOM 385 CD LYS A 24 9.593 5.797 4.624 1.00 0.33 C ATOM 386 CE LYS A 24 9.447 5.620 6.128 1.00 24.41 C ATOM 387 NZ LYS A 24 9.747 6.874 6.870 1.00 72.25 N ATOM 0 H LYS A 24 9.149 4.720 -0.088 1.00 43.23 H new ATOM 0 HA LYS A 24 9.572 2.644 1.814 1.00 54.11 H new ATOM 0 HB2 LYS A 24 10.377 4.947 2.113 1.00 53.32 H new ATOM 0 HB3 LYS A 24 8.735 5.557 2.077 1.00 53.32 H new ATOM 0 HG2 LYS A 24 8.235 4.210 4.141 1.00 51.21 H new ATOM 0 HG3 LYS A 24 9.917 3.722 4.194 1.00 51.21 H new ATOM 0 HD2 LYS A 24 10.616 6.091 4.388 1.00 0.33 H new ATOM 0 HD3 LYS A 24 8.944 6.605 4.287 1.00 0.33 H new ATOM 0 HE2 LYS A 24 8.432 5.297 6.358 1.00 24.41 H new ATOM 0 HE3 LYS A 24 10.117 4.830 6.466 1.00 24.41 H new ATOM 0 HZ1 LYS A 24 9.635 6.709 7.891 1.00 72.25 H new ATOM 0 HZ2 LYS A 24 10.724 7.169 6.672 1.00 72.25 H new ATOM 0 HZ3 LYS A 24 9.091 7.622 6.567 1.00 72.25 H new ATOM 401 N VAL A 25 6.510 3.865 1.497 1.00 43.10 N ATOM 402 CA VAL A 25 5.105 3.603 1.793 1.00 62.02 C ATOM 403 C VAL A 25 4.703 2.213 1.309 1.00 52.24 C ATOM 404 O VAL A 25 3.958 1.506 1.988 1.00 60.13 O ATOM 405 CB VAL A 25 4.174 4.664 1.157 1.00 23.13 C ATOM 406 CG1 VAL A 25 2.710 4.325 1.402 1.00 54.22 C ATOM 407 CG2 VAL A 25 4.488 6.047 1.707 1.00 2.51 C ATOM 0 H VAL A 25 6.671 4.684 0.910 1.00 43.10 H new ATOM 0 HA VAL A 25 4.991 3.657 2.876 1.00 62.02 H new ATOM 0 HB VAL A 25 4.351 4.663 0.081 1.00 23.13 H new ATOM 0 HG11 VAL A 25 2.079 5.087 0.945 1.00 54.22 H new ATOM 0 HG12 VAL A 25 2.483 3.354 0.963 1.00 54.22 H new ATOM 0 HG13 VAL A 25 2.519 4.292 2.475 1.00 54.22 H new ATOM 0 HG21 VAL A 25 3.824 6.780 1.249 1.00 2.51 H new ATOM 0 HG22 VAL A 25 4.342 6.051 2.787 1.00 2.51 H new ATOM 0 HG23 VAL A 25 5.523 6.303 1.480 1.00 2.51 H new ATOM 417 N ARG A 26 5.226 1.815 0.152 1.00 21.13 N ATOM 418 CA ARG A 26 4.925 0.502 -0.405 1.00 41.41 C ATOM 419 C ARG A 26 5.396 -0.600 0.546 1.00 2.13 C ATOM 420 O ARG A 26 4.720 -1.613 0.724 1.00 71.23 O ATOM 421 CB ARG A 26 5.583 0.325 -1.778 1.00 52.42 C ATOM 422 CG ARG A 26 5.045 -0.869 -2.556 1.00 20.14 C ATOM 423 CD ARG A 26 5.739 -1.032 -3.900 1.00 71.03 C ATOM 424 NE ARG A 26 5.123 -2.075 -4.722 1.00 0.32 N ATOM 425 CZ ARG A 26 5.522 -3.350 -4.739 1.00 73.41 C ATOM 426 NH1 ARG A 26 6.483 -3.765 -3.922 1.00 32.22 N ATOM 427 NH2 ARG A 26 4.957 -4.213 -5.570 1.00 22.52 N ATOM 0 H ARG A 26 5.857 2.381 -0.415 1.00 21.13 H new ATOM 0 HA ARG A 26 3.845 0.428 -0.529 1.00 41.41 H new ATOM 0 HB2 ARG A 26 5.431 1.231 -2.365 1.00 52.42 H new ATOM 0 HB3 ARG A 26 6.659 0.208 -1.645 1.00 52.42 H new ATOM 0 HG2 ARG A 26 5.179 -1.776 -1.966 1.00 20.14 H new ATOM 0 HG3 ARG A 26 3.973 -0.746 -2.714 1.00 20.14 H new ATOM 0 HD2 ARG A 26 5.710 -0.085 -4.438 1.00 71.03 H new ATOM 0 HD3 ARG A 26 6.789 -1.274 -3.737 1.00 71.03 H new ATOM 0 HE ARG A 26 4.340 -1.812 -5.320 1.00 0.32 H new ATOM 0 HH11 ARG A 26 6.922 -3.109 -3.276 1.00 32.22 H new ATOM 0 HH12 ARG A 26 6.782 -4.740 -3.941 1.00 32.22 H new ATOM 0 HH21 ARG A 26 4.215 -3.905 -6.199 1.00 22.52 H new ATOM 0 HH22 ARG A 26 5.263 -5.186 -5.581 1.00 22.52 H new ATOM 441 N LYS A 27 6.557 -0.395 1.159 1.00 42.41 N ATOM 442 CA LYS A 27 7.075 -1.344 2.137 1.00 14.11 C ATOM 443 C LYS A 27 6.271 -1.274 3.435 1.00 12.21 C ATOM 444 O LYS A 27 6.056 -2.286 4.098 1.00 4.00 O ATOM 445 CB LYS A 27 8.558 -1.095 2.416 1.00 1.35 C ATOM 446 CG LYS A 27 9.167 -2.127 3.353 1.00 0.23 C ATOM 447 CD LYS A 27 10.650 -1.899 3.553 1.00 43.23 C ATOM 448 CE LYS A 27 11.224 -2.899 4.543 1.00 44.41 C ATOM 449 NZ LYS A 27 12.672 -2.679 4.781 1.00 1.24 N ATOM 0 H LYS A 27 7.154 0.416 0.997 1.00 42.41 H new ATOM 0 HA LYS A 27 6.972 -2.345 1.717 1.00 14.11 H new ATOM 0 HB2 LYS A 27 9.105 -1.100 1.473 1.00 1.35 H new ATOM 0 HB3 LYS A 27 8.679 -0.102 2.850 1.00 1.35 H new ATOM 0 HG2 LYS A 27 8.660 -2.087 4.317 1.00 0.23 H new ATOM 0 HG3 LYS A 27 9.004 -3.126 2.949 1.00 0.23 H new ATOM 0 HD2 LYS A 27 11.168 -1.989 2.598 1.00 43.23 H new ATOM 0 HD3 LYS A 27 10.821 -0.885 3.914 1.00 43.23 H new ATOM 0 HE2 LYS A 27 10.686 -2.823 5.488 1.00 44.41 H new ATOM 0 HE3 LYS A 27 11.068 -3.910 4.168 1.00 44.41 H new ATOM 0 HZ1 LYS A 27 13.023 -3.382 5.462 1.00 1.24 H new ATOM 0 HZ2 LYS A 27 13.190 -2.777 3.884 1.00 1.24 H new ATOM 0 HZ3 LYS A 27 12.820 -1.723 5.164 1.00 1.24 H new ATOM 463 N ASN A 28 5.827 -0.076 3.797 1.00 22.31 N ATOM 464 CA ASN A 28 4.987 0.100 4.978 1.00 70.23 C ATOM 465 C ASN A 28 3.676 -0.665 4.823 1.00 53.13 C ATOM 466 O ASN A 28 3.212 -1.315 5.760 1.00 75.41 O ATOM 467 CB ASN A 28 4.706 1.583 5.236 1.00 21.45 C ATOM 468 CG ASN A 28 5.836 2.287 5.971 1.00 15.33 C ATOM 469 OD1 ASN A 28 7.009 1.952 5.816 1.00 51.03 O ATOM 470 ND2 ASN A 28 5.486 3.273 6.784 1.00 30.01 N ATOM 0 H ASN A 28 6.033 0.786 3.292 1.00 22.31 H new ATOM 0 HA ASN A 28 5.527 -0.301 5.836 1.00 70.23 H new ATOM 0 HB2 ASN A 28 4.532 2.084 4.284 1.00 21.45 H new ATOM 0 HB3 ASN A 28 3.789 1.677 5.817 1.00 21.45 H new ATOM 0 HD21 ASN A 28 6.200 3.781 7.306 1.00 30.01 H new ATOM 0 HD22 ASN A 28 4.503 3.524 6.888 1.00 30.01 H new ATOM 477 N THR A 29 3.082 -0.597 3.636 1.00 30.31 N ATOM 478 CA THR A 29 1.887 -1.378 3.347 1.00 60.41 C ATOM 479 C THR A 29 2.212 -2.863 3.292 1.00 33.11 C ATOM 480 O THR A 29 1.379 -3.704 3.624 1.00 22.11 O ATOM 481 CB THR A 29 1.238 -0.961 2.020 1.00 60.11 C ATOM 482 OG1 THR A 29 2.245 -0.627 1.059 1.00 23.41 O ATOM 483 CG2 THR A 29 0.306 0.221 2.205 1.00 31.14 C ATOM 0 H THR A 29 3.406 -0.014 2.865 1.00 30.31 H new ATOM 0 HA THR A 29 1.183 -1.184 4.156 1.00 60.41 H new ATOM 0 HB THR A 29 0.653 -1.808 1.660 1.00 60.11 H new ATOM 0 HG1 THR A 29 3.023 -1.210 1.184 1.00 23.41 H new ATOM 0 HG21 THR A 29 -0.136 0.489 1.245 1.00 31.14 H new ATOM 0 HG22 THR A 29 -0.484 -0.045 2.907 1.00 31.14 H new ATOM 0 HG23 THR A 29 0.868 1.069 2.596 1.00 31.14 H new ATOM 491 N ASP A 30 3.434 -3.173 2.875 1.00 42.35 N ATOM 492 CA ASP A 30 3.922 -4.546 2.837 1.00 33.01 C ATOM 493 C ASP A 30 3.938 -5.134 4.249 1.00 31.14 C ATOM 494 O ASP A 30 3.606 -6.302 4.461 1.00 31.21 O ATOM 495 CB ASP A 30 5.321 -4.576 2.205 1.00 13.12 C ATOM 496 CG ASP A 30 5.972 -5.941 2.247 1.00 2.44 C ATOM 497 OD1 ASP A 30 5.521 -6.847 1.526 1.00 4.44 O ATOM 498 OD2 ASP A 30 6.951 -6.118 3.000 1.00 64.44 O ATOM 0 H ASP A 30 4.112 -2.482 2.555 1.00 42.35 H new ATOM 0 HA ASP A 30 3.256 -5.156 2.227 1.00 33.01 H new ATOM 0 HB2 ASP A 30 5.250 -4.248 1.168 1.00 13.12 H new ATOM 0 HB3 ASP A 30 5.960 -3.861 2.723 1.00 13.12 H new ATOM 503 N ASN A 31 4.298 -4.302 5.217 1.00 12.33 N ATOM 504 CA ASN A 31 4.262 -4.694 6.620 1.00 73.35 C ATOM 505 C ASN A 31 2.833 -4.671 7.157 1.00 51.11 C ATOM 506 O ASN A 31 2.475 -5.464 8.033 1.00 23.20 O ATOM 507 CB ASN A 31 5.152 -3.775 7.466 1.00 5.14 C ATOM 508 CG ASN A 31 6.629 -4.075 7.298 1.00 74.12 C ATOM 509 OD1 ASN A 31 7.019 -5.216 7.055 1.00 30.42 O ATOM 510 ND2 ASN A 31 7.466 -3.056 7.438 1.00 31.31 N ATOM 0 H ASN A 31 4.620 -3.348 5.056 1.00 12.33 H new ATOM 0 HA ASN A 31 4.644 -5.713 6.689 1.00 73.35 H new ATOM 0 HB2 ASN A 31 4.962 -2.738 7.190 1.00 5.14 H new ATOM 0 HB3 ASN A 31 4.881 -3.880 8.517 1.00 5.14 H new ATOM 0 HD21 ASN A 31 8.471 -3.205 7.344 1.00 31.31 H new ATOM 0 HD22 ASN A 31 7.105 -2.123 7.639 1.00 31.31 H new ATOM 517 N TYR A 32 2.012 -3.771 6.623 1.00 62.10 N ATOM 518 CA TYR A 32 0.638 -3.615 7.096 1.00 55.34 C ATOM 519 C TYR A 32 -0.236 -4.778 6.647 1.00 61.34 C ATOM 520 O TYR A 32 -1.062 -5.276 7.413 1.00 4.50 O ATOM 521 CB TYR A 32 0.045 -2.297 6.596 1.00 73.14 C ATOM 522 CG TYR A 32 -1.404 -2.093 6.996 1.00 65.55 C ATOM 523 CD1 TYR A 32 -1.740 -1.632 8.263 1.00 53.31 C ATOM 524 CD2 TYR A 32 -2.434 -2.359 6.101 1.00 40.01 C ATOM 525 CE1 TYR A 32 -3.060 -1.450 8.628 1.00 70.25 C ATOM 526 CE2 TYR A 32 -3.755 -2.176 6.458 1.00 54.35 C ATOM 527 CZ TYR A 32 -4.063 -1.719 7.720 1.00 12.31 C ATOM 528 OH TYR A 32 -5.379 -1.541 8.078 1.00 1.24 O ATOM 0 H TYR A 32 2.272 -3.140 5.865 1.00 62.10 H new ATOM 0 HA TYR A 32 0.663 -3.605 8.186 1.00 55.34 H new ATOM 0 HB2 TYR A 32 0.640 -1.470 6.984 1.00 73.14 H new ATOM 0 HB3 TYR A 32 0.122 -2.263 5.509 1.00 73.14 H new ATOM 0 HD1 TYR A 32 -0.957 -1.412 8.974 1.00 53.31 H new ATOM 0 HD2 TYR A 32 -2.197 -2.715 5.109 1.00 40.01 H new ATOM 0 HE1 TYR A 32 -3.305 -1.099 9.619 1.00 70.25 H new ATOM 0 HE2 TYR A 32 -4.543 -2.390 5.751 1.00 54.35 H new ATOM 0 HH TYR A 32 -5.443 -0.823 8.742 1.00 1.24 H new ATOM 538 N ALA A 33 -0.052 -5.203 5.405 1.00 4.33 N ATOM 539 CA ALA A 33 -0.828 -6.301 4.847 1.00 75.42 C ATOM 540 C ALA A 33 -0.655 -7.565 5.677 1.00 23.42 C ATOM 541 O ALA A 33 -1.617 -8.281 5.938 1.00 51.42 O ATOM 542 CB ALA A 33 -0.427 -6.548 3.406 1.00 21.32 C ATOM 0 H ALA A 33 0.631 -4.802 4.762 1.00 4.33 H new ATOM 0 HA ALA A 33 -1.882 -6.024 4.872 1.00 75.42 H new ATOM 0 HB1 ALA A 33 -1.015 -7.372 3.001 1.00 21.32 H new ATOM 0 HB2 ALA A 33 -0.609 -5.648 2.818 1.00 21.32 H new ATOM 0 HB3 ALA A 33 0.632 -6.802 3.361 1.00 21.32 H new ATOM 548 N ARG A 34 0.577 -7.812 6.111 1.00 33.05 N ATOM 549 CA ARG A 34 0.883 -8.959 6.963 1.00 61.55 C ATOM 550 C ARG A 34 0.125 -8.892 8.274 1.00 24.15 C ATOM 551 O ARG A 34 -0.264 -9.917 8.829 1.00 4.52 O ATOM 552 CB ARG A 34 2.377 -9.019 7.254 1.00 71.52 C ATOM 553 CG ARG A 34 3.194 -9.575 6.110 1.00 5.13 C ATOM 554 CD ARG A 34 4.681 -9.459 6.388 1.00 45.34 C ATOM 555 NE ARG A 34 5.492 -10.139 5.378 1.00 40.03 N ATOM 556 CZ ARG A 34 5.944 -9.552 4.275 1.00 22.11 C ATOM 557 NH1 ARG A 34 5.542 -8.332 3.963 1.00 1.31 N ATOM 558 NH2 ARG A 34 6.778 -10.197 3.470 1.00 2.10 N ATOM 0 H ARG A 34 1.384 -7.231 5.886 1.00 33.05 H new ATOM 0 HA ARG A 34 0.575 -9.856 6.426 1.00 61.55 H new ATOM 0 HB2 ARG A 34 2.733 -8.016 7.490 1.00 71.52 H new ATOM 0 HB3 ARG A 34 2.542 -9.633 8.139 1.00 71.52 H new ATOM 0 HG2 ARG A 34 2.933 -10.621 5.948 1.00 5.13 H new ATOM 0 HG3 ARG A 34 2.950 -9.040 5.192 1.00 5.13 H new ATOM 0 HD2 ARG A 34 4.960 -8.406 6.425 1.00 45.34 H new ATOM 0 HD3 ARG A 34 4.898 -9.881 7.369 1.00 45.34 H new ATOM 0 HE ARG A 34 5.724 -11.121 5.529 1.00 40.03 H new ATOM 0 HH11 ARG A 34 4.885 -7.841 4.569 1.00 1.31 H new ATOM 0 HH12 ARG A 34 5.889 -7.882 3.116 1.00 1.31 H new ATOM 0 HH21 ARG A 34 7.074 -11.146 3.697 1.00 2.10 H new ATOM 0 HH22 ARG A 34 7.123 -9.744 2.624 1.00 2.10 H new ATOM 572 N GLU A 35 -0.091 -7.680 8.762 1.00 32.53 N ATOM 573 CA GLU A 35 -0.723 -7.488 10.053 1.00 51.04 C ATOM 574 C GLU A 35 -2.180 -7.934 10.013 1.00 25.15 C ATOM 575 O GLU A 35 -2.655 -8.619 10.918 1.00 72.02 O ATOM 576 CB GLU A 35 -0.629 -6.022 10.484 1.00 54.50 C ATOM 577 CG GLU A 35 -1.266 -5.742 11.835 1.00 2.52 C ATOM 578 CD GLU A 35 -1.210 -4.277 12.208 1.00 23.02 C ATOM 579 OE1 GLU A 35 -0.169 -3.836 12.737 1.00 31.45 O ATOM 580 OE2 GLU A 35 -2.208 -3.561 11.976 1.00 71.02 O ATOM 0 H GLU A 35 0.163 -6.817 8.282 1.00 32.53 H new ATOM 0 HA GLU A 35 -0.195 -8.101 10.784 1.00 51.04 H new ATOM 0 HB2 GLU A 35 0.420 -5.729 10.519 1.00 54.50 H new ATOM 0 HB3 GLU A 35 -1.109 -5.399 9.729 1.00 54.50 H new ATOM 0 HG2 GLU A 35 -2.305 -6.070 11.818 1.00 2.52 H new ATOM 0 HG3 GLU A 35 -0.759 -6.329 12.601 1.00 2.52 H new ATOM 587 N ILE A 36 -2.880 -7.564 8.947 1.00 2.50 N ATOM 588 CA ILE A 36 -4.291 -7.902 8.809 1.00 51.02 C ATOM 589 C ILE A 36 -4.476 -9.231 8.076 1.00 53.54 C ATOM 590 O ILE A 36 -5.596 -9.609 7.728 1.00 31.54 O ATOM 591 CB ILE A 36 -5.086 -6.786 8.090 1.00 73.44 C ATOM 592 CG1 ILE A 36 -4.470 -6.460 6.727 1.00 71.14 C ATOM 593 CG2 ILE A 36 -5.146 -5.539 8.960 1.00 3.34 C ATOM 594 CD1 ILE A 36 -5.249 -5.421 5.942 1.00 12.12 C ATOM 0 H ILE A 36 -2.494 -7.031 8.167 1.00 2.50 H new ATOM 0 HA ILE A 36 -4.688 -8.002 9.819 1.00 51.02 H new ATOM 0 HB ILE A 36 -6.101 -7.146 7.921 1.00 73.44 H new ATOM 0 HG12 ILE A 36 -3.451 -6.103 6.874 1.00 71.14 H new ATOM 0 HG13 ILE A 36 -4.406 -7.375 6.138 1.00 71.14 H new ATOM 0 HG21 ILE A 36 -5.708 -4.761 8.443 1.00 3.34 H new ATOM 0 HG22 ILE A 36 -5.639 -5.777 9.903 1.00 3.34 H new ATOM 0 HG23 ILE A 36 -4.134 -5.185 9.158 1.00 3.34 H new ATOM 0 HD11 ILE A 36 -4.755 -5.240 4.988 1.00 12.12 H new ATOM 0 HD12 ILE A 36 -6.261 -5.784 5.763 1.00 12.12 H new ATOM 0 HD13 ILE A 36 -5.291 -4.492 6.510 1.00 12.12 H new ATOM 606 N GLY A 37 -3.369 -9.933 7.851 1.00 1.33 N ATOM 607 CA GLY A 37 -3.427 -11.259 7.259 1.00 24.45 C ATOM 608 C GLY A 37 -3.769 -11.236 5.783 1.00 70.04 C ATOM 609 O GLY A 37 -4.311 -12.205 5.251 1.00 41.00 O ATOM 0 H GLY A 37 -2.428 -9.605 8.069 1.00 1.33 H new ATOM 0 HA2 GLY A 37 -2.465 -11.754 7.395 1.00 24.45 H new ATOM 0 HA3 GLY A 37 -4.170 -11.855 7.789 1.00 24.45 H new ATOM 613 N GLU A 38 -3.450 -10.137 5.120 1.00 73.31 N ATOM 614 CA GLU A 38 -3.764 -9.976 3.709 1.00 71.41 C ATOM 615 C GLU A 38 -2.517 -10.124 2.849 1.00 71.52 C ATOM 616 O GLU A 38 -1.547 -9.389 3.014 1.00 44.45 O ATOM 617 CB GLU A 38 -4.404 -8.609 3.458 1.00 13.23 C ATOM 618 CG GLU A 38 -5.806 -8.480 4.023 1.00 3.10 C ATOM 619 CD GLU A 38 -6.787 -9.417 3.355 1.00 35.00 C ATOM 620 OE1 GLU A 38 -7.358 -9.045 2.312 1.00 63.14 O ATOM 621 OE2 GLU A 38 -6.994 -10.533 3.870 1.00 22.44 O ATOM 0 H GLU A 38 -2.971 -9.339 5.538 1.00 73.31 H new ATOM 0 HA GLU A 38 -4.469 -10.760 3.433 1.00 71.41 H new ATOM 0 HB2 GLU A 38 -3.773 -7.836 3.896 1.00 13.23 H new ATOM 0 HB3 GLU A 38 -4.436 -8.424 2.384 1.00 13.23 H new ATOM 0 HG2 GLU A 38 -5.783 -8.685 5.093 1.00 3.10 H new ATOM 0 HG3 GLU A 38 -6.150 -7.453 3.903 1.00 3.10 H new ATOM 628 N PRO A 39 -2.517 -11.094 1.930 1.00 63.04 N ATOM 629 CA PRO A 39 -1.448 -11.241 0.949 1.00 0.14 C ATOM 630 C PRO A 39 -1.667 -10.338 -0.263 1.00 72.34 C ATOM 631 O PRO A 39 -0.798 -10.209 -1.124 1.00 22.21 O ATOM 632 CB PRO A 39 -1.555 -12.711 0.553 1.00 33.32 C ATOM 633 CG PRO A 39 -3.004 -13.037 0.697 1.00 74.43 C ATOM 634 CD PRO A 39 -3.543 -12.147 1.791 1.00 54.31 C ATOM 0 HA PRO A 39 -0.471 -10.961 1.342 1.00 0.14 H new ATOM 0 HB2 PRO A 39 -1.213 -12.872 -0.469 1.00 33.32 H new ATOM 0 HB3 PRO A 39 -0.941 -13.341 1.197 1.00 33.32 H new ATOM 0 HG2 PRO A 39 -3.534 -12.864 -0.239 1.00 74.43 H new ATOM 0 HG3 PRO A 39 -3.141 -14.088 0.951 1.00 74.43 H new ATOM 0 HD2 PRO A 39 -4.513 -11.727 1.523 1.00 54.31 H new ATOM 0 HD3 PRO A 39 -3.680 -12.697 2.722 1.00 54.31 H new ATOM 642 N VAL A 40 -2.838 -9.711 -0.314 1.00 23.05 N ATOM 643 CA VAL A 40 -3.221 -8.866 -1.437 1.00 54.00 C ATOM 644 C VAL A 40 -3.479 -7.438 -0.973 1.00 34.24 C ATOM 645 O VAL A 40 -4.312 -7.201 -0.096 1.00 63.12 O ATOM 646 CB VAL A 40 -4.488 -9.402 -2.140 1.00 64.04 C ATOM 647 CG1 VAL A 40 -4.830 -8.567 -3.367 1.00 43.34 C ATOM 648 CG2 VAL A 40 -4.315 -10.864 -2.517 1.00 24.31 C ATOM 0 H VAL A 40 -3.544 -9.774 0.419 1.00 23.05 H new ATOM 0 HA VAL A 40 -2.392 -8.878 -2.145 1.00 54.00 H new ATOM 0 HB VAL A 40 -5.319 -9.324 -1.439 1.00 64.04 H new ATOM 0 HG11 VAL A 40 -5.726 -8.967 -3.841 1.00 43.34 H new ATOM 0 HG12 VAL A 40 -5.009 -7.535 -3.066 1.00 43.34 H new ATOM 0 HG13 VAL A 40 -4.000 -8.600 -4.073 1.00 43.34 H new ATOM 0 HG21 VAL A 40 -5.218 -11.222 -3.011 1.00 24.31 H new ATOM 0 HG22 VAL A 40 -3.467 -10.967 -3.193 1.00 24.31 H new ATOM 0 HG23 VAL A 40 -4.136 -11.453 -1.618 1.00 24.31 H new ATOM 658 N VAL A 41 -2.771 -6.491 -1.571 1.00 54.25 N ATOM 659 CA VAL A 41 -2.932 -5.084 -1.232 1.00 2.04 C ATOM 660 C VAL A 41 -3.781 -4.378 -2.287 1.00 2.15 C ATOM 661 O VAL A 41 -3.360 -4.211 -3.433 1.00 50.22 O ATOM 662 CB VAL A 41 -1.571 -4.360 -1.102 1.00 41.02 C ATOM 663 CG1 VAL A 41 -1.770 -2.887 -0.772 1.00 22.11 C ATOM 664 CG2 VAL A 41 -0.702 -5.027 -0.045 1.00 2.42 C ATOM 0 H VAL A 41 -2.077 -6.672 -2.296 1.00 54.25 H new ATOM 0 HA VAL A 41 -3.432 -5.043 -0.265 1.00 2.04 H new ATOM 0 HB VAL A 41 -1.061 -4.431 -2.062 1.00 41.02 H new ATOM 0 HG11 VAL A 41 -0.799 -2.399 -0.686 1.00 22.11 H new ATOM 0 HG12 VAL A 41 -2.346 -2.411 -1.566 1.00 22.11 H new ATOM 0 HG13 VAL A 41 -2.308 -2.795 0.172 1.00 22.11 H new ATOM 0 HG21 VAL A 41 0.250 -4.501 0.029 1.00 2.42 H new ATOM 0 HG22 VAL A 41 -1.211 -4.993 0.918 1.00 2.42 H new ATOM 0 HG23 VAL A 41 -0.522 -6.065 -0.324 1.00 2.42 H new ATOM 674 N THR A 42 -4.985 -3.993 -1.894 1.00 71.14 N ATOM 675 CA THR A 42 -5.893 -3.279 -2.775 1.00 12.44 C ATOM 676 C THR A 42 -6.016 -1.819 -2.354 1.00 73.22 C ATOM 677 O THR A 42 -5.362 -1.386 -1.401 1.00 54.01 O ATOM 678 CB THR A 42 -7.289 -3.925 -2.758 1.00 33.54 C ATOM 679 OG1 THR A 42 -7.722 -4.103 -1.401 1.00 61.20 O ATOM 680 CG2 THR A 42 -7.283 -5.264 -3.481 1.00 10.12 C ATOM 0 H THR A 42 -5.358 -4.166 -0.960 1.00 71.14 H new ATOM 0 HA THR A 42 -5.483 -3.331 -3.784 1.00 12.44 H new ATOM 0 HB THR A 42 -7.981 -3.263 -3.279 1.00 33.54 H new ATOM 0 HG1 THR A 42 -8.612 -4.513 -1.393 1.00 61.20 H new ATOM 0 HG21 THR A 42 -8.283 -5.697 -3.453 1.00 10.12 H new ATOM 0 HG22 THR A 42 -6.981 -5.116 -4.518 1.00 10.12 H new ATOM 0 HG23 THR A 42 -6.581 -5.939 -2.991 1.00 10.12 H new ATOM 688 N ALA A 43 -6.858 -1.065 -3.058 1.00 45.44 N ATOM 689 CA ALA A 43 -7.124 0.326 -2.706 1.00 34.32 C ATOM 690 C ALA A 43 -7.697 0.426 -1.296 1.00 75.53 C ATOM 691 O ALA A 43 -7.398 1.367 -0.560 1.00 32.11 O ATOM 692 CB ALA A 43 -8.078 0.950 -3.710 1.00 24.51 C ATOM 0 H ALA A 43 -7.368 -1.396 -3.877 1.00 45.44 H new ATOM 0 HA ALA A 43 -6.182 0.873 -2.732 1.00 34.32 H new ATOM 0 HB1 ALA A 43 -8.268 1.988 -3.435 1.00 24.51 H new ATOM 0 HB2 ALA A 43 -7.634 0.913 -4.705 1.00 24.51 H new ATOM 0 HB3 ALA A 43 -9.018 0.397 -3.711 1.00 24.51 H new ATOM 698 N ASP A 44 -8.513 -0.559 -0.929 1.00 35.35 N ATOM 699 CA ASP A 44 -9.089 -0.637 0.412 1.00 31.42 C ATOM 700 C ASP A 44 -7.986 -0.712 1.462 1.00 12.02 C ATOM 701 O ASP A 44 -7.988 0.038 2.440 1.00 41.34 O ATOM 702 CB ASP A 44 -10.001 -1.861 0.527 1.00 31.44 C ATOM 703 CG ASP A 44 -10.507 -2.088 1.939 1.00 70.41 C ATOM 704 OD1 ASP A 44 -11.451 -1.389 2.357 1.00 43.34 O ATOM 705 OD2 ASP A 44 -9.968 -2.978 2.633 1.00 24.05 O ATOM 0 H ASP A 44 -8.792 -1.321 -1.547 1.00 35.35 H new ATOM 0 HA ASP A 44 -9.679 0.263 0.586 1.00 31.42 H new ATOM 0 HB2 ASP A 44 -10.852 -1.739 -0.143 1.00 31.44 H new ATOM 0 HB3 ASP A 44 -9.458 -2.745 0.194 1.00 31.44 H new ATOM 710 N VAL A 45 -7.033 -1.608 1.232 1.00 3.24 N ATOM 711 CA VAL A 45 -5.906 -1.785 2.140 1.00 24.45 C ATOM 712 C VAL A 45 -5.084 -0.504 2.231 1.00 12.51 C ATOM 713 O VAL A 45 -4.652 -0.112 3.312 1.00 32.21 O ATOM 714 CB VAL A 45 -4.989 -2.943 1.687 1.00 61.42 C ATOM 715 CG1 VAL A 45 -3.823 -3.128 2.649 1.00 75.43 C ATOM 716 CG2 VAL A 45 -5.782 -4.231 1.562 1.00 3.40 C ATOM 0 H VAL A 45 -7.019 -2.226 0.420 1.00 3.24 H new ATOM 0 HA VAL A 45 -6.318 -2.028 3.120 1.00 24.45 H new ATOM 0 HB VAL A 45 -4.582 -2.687 0.709 1.00 61.42 H new ATOM 0 HG11 VAL A 45 -3.195 -3.950 2.305 1.00 75.43 H new ATOM 0 HG12 VAL A 45 -3.234 -2.212 2.687 1.00 75.43 H new ATOM 0 HG13 VAL A 45 -4.205 -3.355 3.644 1.00 75.43 H new ATOM 0 HG21 VAL A 45 -5.120 -5.036 1.242 1.00 3.40 H new ATOM 0 HG22 VAL A 45 -6.220 -4.484 2.528 1.00 3.40 H new ATOM 0 HG23 VAL A 45 -6.576 -4.100 0.827 1.00 3.40 H new ATOM 726 N PHE A 46 -4.882 0.144 1.087 1.00 60.31 N ATOM 727 CA PHE A 46 -4.108 1.378 1.029 1.00 63.43 C ATOM 728 C PHE A 46 -4.740 2.454 1.912 1.00 43.45 C ATOM 729 O PHE A 46 -4.046 3.137 2.662 1.00 11.10 O ATOM 730 CB PHE A 46 -4.006 1.872 -0.419 1.00 20.24 C ATOM 731 CG PHE A 46 -2.987 2.961 -0.627 1.00 44.31 C ATOM 732 CD1 PHE A 46 -3.313 4.291 -0.416 1.00 24.32 C ATOM 733 CD2 PHE A 46 -1.700 2.649 -1.036 1.00 43.51 C ATOM 734 CE1 PHE A 46 -2.376 5.290 -0.610 1.00 23.15 C ATOM 735 CE2 PHE A 46 -0.760 3.642 -1.231 1.00 31.01 C ATOM 736 CZ PHE A 46 -1.098 4.965 -1.018 1.00 54.22 C ATOM 0 H PHE A 46 -5.245 -0.167 0.186 1.00 60.31 H new ATOM 0 HA PHE A 46 -3.105 1.173 1.403 1.00 63.43 H new ATOM 0 HB2 PHE A 46 -3.757 1.028 -1.063 1.00 20.24 H new ATOM 0 HB3 PHE A 46 -4.983 2.238 -0.736 1.00 20.24 H new ATOM 0 HD1 PHE A 46 -4.311 4.551 -0.096 1.00 24.32 H new ATOM 0 HD2 PHE A 46 -1.429 1.617 -1.204 1.00 43.51 H new ATOM 0 HE1 PHE A 46 -2.644 6.323 -0.442 1.00 23.15 H new ATOM 0 HE2 PHE A 46 0.239 3.385 -1.550 1.00 31.01 H new ATOM 0 HZ PHE A 46 -0.364 5.743 -1.170 1.00 54.22 H new ATOM 746 N ARG A 47 -6.063 2.586 1.825 1.00 74.21 N ATOM 747 CA ARG A 47 -6.794 3.567 2.626 1.00 60.20 C ATOM 748 C ARG A 47 -6.561 3.330 4.116 1.00 15.54 C ATOM 749 O ARG A 47 -6.190 4.243 4.857 1.00 73.11 O ATOM 750 CB ARG A 47 -8.295 3.493 2.335 1.00 34.33 C ATOM 751 CG ARG A 47 -8.669 3.797 0.893 1.00 13.31 C ATOM 752 CD ARG A 47 -10.164 3.638 0.668 1.00 54.53 C ATOM 753 NE ARG A 47 -10.534 3.789 -0.740 1.00 3.14 N ATOM 754 CZ ARG A 47 -11.790 3.805 -1.189 1.00 20.43 C ATOM 755 NH1 ARG A 47 -12.812 3.734 -0.346 1.00 32.40 N ATOM 756 NH2 ARG A 47 -12.024 3.905 -2.489 1.00 33.11 N ATOM 0 H ARG A 47 -6.651 2.026 1.208 1.00 74.21 H new ATOM 0 HA ARG A 47 -6.423 4.556 2.357 1.00 60.20 H new ATOM 0 HB2 ARG A 47 -8.653 2.495 2.588 1.00 34.33 H new ATOM 0 HB3 ARG A 47 -8.815 4.194 2.988 1.00 34.33 H new ATOM 0 HG2 ARG A 47 -8.367 4.814 0.643 1.00 13.31 H new ATOM 0 HG3 ARG A 47 -8.125 3.129 0.225 1.00 13.31 H new ATOM 0 HD2 ARG A 47 -10.480 2.656 1.021 1.00 54.53 H new ATOM 0 HD3 ARG A 47 -10.699 4.378 1.263 1.00 54.53 H new ATOM 0 HE ARG A 47 -9.782 3.888 -1.422 1.00 3.14 H new ATOM 0 HH11 ARG A 47 -12.642 3.666 0.657 1.00 32.40 H new ATOM 0 HH12 ARG A 47 -13.768 3.747 -0.701 1.00 32.40 H new ATOM 0 HH21 ARG A 47 -11.245 3.970 -3.144 1.00 33.11 H new ATOM 0 HH22 ARG A 47 -12.983 3.917 -2.835 1.00 33.11 H new ATOM 770 N LYS A 48 -6.771 2.092 4.536 1.00 25.11 N ATOM 771 CA LYS A 48 -6.643 1.721 5.939 1.00 71.51 C ATOM 772 C LYS A 48 -5.197 1.839 6.410 1.00 60.34 C ATOM 773 O LYS A 48 -4.931 2.285 7.525 1.00 55.14 O ATOM 774 CB LYS A 48 -7.161 0.297 6.140 1.00 61.12 C ATOM 775 CG LYS A 48 -8.640 0.159 5.833 1.00 44.12 C ATOM 776 CD LYS A 48 -9.080 -1.295 5.777 1.00 23.33 C ATOM 777 CE LYS A 48 -10.573 -1.391 5.527 1.00 50.34 C ATOM 778 NZ LYS A 48 -11.020 -2.783 5.257 1.00 21.33 N ATOM 0 H LYS A 48 -7.033 1.321 3.921 1.00 25.11 H new ATOM 0 HA LYS A 48 -7.240 2.408 6.538 1.00 71.51 H new ATOM 0 HB2 LYS A 48 -6.597 -0.383 5.501 1.00 61.12 H new ATOM 0 HB3 LYS A 48 -6.979 -0.009 7.170 1.00 61.12 H new ATOM 0 HG2 LYS A 48 -9.218 0.683 6.594 1.00 44.12 H new ATOM 0 HG3 LYS A 48 -8.858 0.640 4.880 1.00 44.12 H new ATOM 0 HD2 LYS A 48 -8.539 -1.814 4.986 1.00 23.33 H new ATOM 0 HD3 LYS A 48 -8.830 -1.793 6.714 1.00 23.33 H new ATOM 0 HE2 LYS A 48 -11.108 -1.003 6.394 1.00 50.34 H new ATOM 0 HE3 LYS A 48 -10.837 -0.758 4.680 1.00 50.34 H new ATOM 0 HZ1 LYS A 48 -12.057 -2.831 5.311 1.00 21.33 H new ATOM 0 HZ2 LYS A 48 -10.709 -3.069 4.307 1.00 21.33 H new ATOM 0 HZ3 LYS A 48 -10.606 -3.424 5.964 1.00 21.33 H new ATOM 792 N ALA A 49 -4.268 1.448 5.550 1.00 73.33 N ATOM 793 CA ALA A 49 -2.851 1.519 5.870 1.00 44.31 C ATOM 794 C ALA A 49 -2.401 2.962 6.030 1.00 3.11 C ATOM 795 O ALA A 49 -1.698 3.295 6.979 1.00 22.13 O ATOM 796 CB ALA A 49 -2.031 0.829 4.793 1.00 52.40 C ATOM 0 H ALA A 49 -4.472 1.077 4.622 1.00 73.33 H new ATOM 0 HA ALA A 49 -2.692 1.005 6.818 1.00 44.31 H new ATOM 0 HB1 ALA A 49 -0.973 0.890 5.046 1.00 52.40 H new ATOM 0 HB2 ALA A 49 -2.328 -0.218 4.724 1.00 52.40 H new ATOM 0 HB3 ALA A 49 -2.204 1.319 3.835 1.00 52.40 H new