USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=10 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 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -69:sc= 0.282 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -160:sc= -1.45 (180deg=-2.29!) USER MOD Single : A 16 LYS NZ :NH3+ 177:sc= 0.999 (180deg=0.993) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0488) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 169:sc=-0.00106 (180deg=-0.111) USER MOD Single : A 28 ASN : amide:sc= 1.13 K(o=1.1,f=-0.028) USER MOD Single : A 29 THR OG1 : rot 169:sc= 0.878 USER MOD Single : A 31 ASN : amide:sc= 1.12 K(o=1.1,f=-0.0083) USER MOD Single : A 32 TYR OH : rot 30:sc= -0.207 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.788 USER MOD Single : A 48 LYS NZ :NH3+ 154:sc= -0.121 (180deg=-0.755) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 1.116 -9.133 -3.197 1.00 61.32 N ATOM 62 CA SER A 5 0.507 -8.899 -4.493 1.00 52.44 C ATOM 63 C SER A 5 -0.157 -7.524 -4.519 1.00 20.31 C ATOM 64 O SER A 5 -1.156 -7.293 -3.841 1.00 35.54 O ATOM 65 CB SER A 5 -0.520 -9.994 -4.801 1.00 2.02 C ATOM 66 OG SER A 5 -0.952 -9.928 -6.149 1.00 15.32 O ATOM 0 HA SER A 5 1.283 -8.927 -5.258 1.00 52.44 H new ATOM 0 HB2 SER A 5 -0.082 -10.973 -4.604 1.00 2.02 H new ATOM 0 HB3 SER A 5 -1.377 -9.889 -4.136 1.00 2.02 H new ATOM 0 HG SER A 5 -1.605 -10.639 -6.318 1.00 15.32 H new ATOM 72 N TRP A 6 0.420 -6.609 -5.284 1.00 24.14 N ATOM 73 CA TRP A 6 -0.123 -5.265 -5.417 1.00 55.24 C ATOM 74 C TRP A 6 -1.057 -5.177 -6.615 1.00 1.12 C ATOM 75 O TRP A 6 -0.730 -5.649 -7.704 1.00 14.45 O ATOM 76 CB TRP A 6 1.008 -4.245 -5.545 1.00 42.43 C ATOM 77 CG TRP A 6 1.583 -3.834 -4.226 1.00 22.53 C ATOM 78 CD1 TRP A 6 2.293 -4.609 -3.349 1.00 75.33 C ATOM 79 CD2 TRP A 6 1.493 -2.538 -3.630 1.00 33.43 C ATOM 80 NE1 TRP A 6 2.638 -3.870 -2.242 1.00 24.01 N ATOM 81 CE2 TRP A 6 2.161 -2.596 -2.394 1.00 34.12 C ATOM 82 CE3 TRP A 6 0.912 -1.332 -4.025 1.00 74.12 C ATOM 83 CZ2 TRP A 6 2.259 -1.496 -1.552 1.00 72.35 C ATOM 84 CZ3 TRP A 6 1.011 -0.240 -3.187 1.00 21.01 C ATOM 85 CH2 TRP A 6 1.681 -0.327 -1.964 1.00 24.03 C ATOM 0 H TRP A 6 1.269 -6.774 -5.825 1.00 24.14 H new ATOM 0 HA TRP A 6 -0.698 -5.037 -4.519 1.00 55.24 H new ATOM 0 HB2 TRP A 6 1.800 -4.666 -6.164 1.00 42.43 H new ATOM 0 HB3 TRP A 6 0.635 -3.361 -6.063 1.00 42.43 H new ATOM 0 HD1 TRP A 6 2.545 -5.648 -3.504 1.00 75.33 H new ATOM 0 HE1 TRP A 6 3.164 -4.215 -1.439 1.00 24.01 H new ATOM 0 HE3 TRP A 6 0.394 -1.255 -4.970 1.00 74.12 H new ATOM 0 HZ2 TRP A 6 2.774 -1.561 -0.605 1.00 72.35 H new ATOM 0 HZ3 TRP A 6 0.563 0.698 -3.481 1.00 21.01 H new ATOM 0 HH2 TRP A 6 1.744 0.546 -1.332 1.00 24.03 H new ATOM 96 N THR A 7 -2.222 -4.583 -6.402 1.00 1.03 N ATOM 97 CA THR A 7 -3.207 -4.428 -7.461 1.00 41.32 C ATOM 98 C THR A 7 -2.943 -3.168 -8.280 1.00 65.01 C ATOM 99 O THR A 7 -2.128 -2.324 -7.898 1.00 2.55 O ATOM 100 CB THR A 7 -4.636 -4.359 -6.891 1.00 44.51 C ATOM 101 OG1 THR A 7 -4.707 -3.352 -5.872 1.00 53.22 O ATOM 102 CG2 THR A 7 -5.060 -5.700 -6.318 1.00 63.25 C ATOM 0 H THR A 7 -2.509 -4.199 -5.501 1.00 1.03 H new ATOM 0 HA THR A 7 -3.118 -5.303 -8.104 1.00 41.32 H new ATOM 0 HB THR A 7 -5.315 -4.103 -7.704 1.00 44.51 H new ATOM 0 HG1 THR A 7 -4.193 -3.642 -5.089 1.00 53.22 H new ATOM 0 HG21 THR A 7 -6.073 -5.623 -5.922 1.00 63.25 H new ATOM 0 HG22 THR A 7 -5.034 -6.456 -7.103 1.00 63.25 H new ATOM 0 HG23 THR A 7 -4.378 -5.985 -5.517 1.00 63.25 H new ATOM 110 N ALA A 8 -3.645 -3.041 -9.397 1.00 30.33 N ATOM 111 CA ALA A 8 -3.524 -1.865 -10.244 1.00 44.23 C ATOM 112 C ALA A 8 -4.053 -0.631 -9.523 1.00 22.22 C ATOM 113 O ALA A 8 -3.561 0.480 -9.732 1.00 35.12 O ATOM 114 CB ALA A 8 -4.269 -2.077 -11.553 1.00 21.44 C ATOM 0 H ALA A 8 -4.305 -3.740 -9.738 1.00 30.33 H new ATOM 0 HA ALA A 8 -2.469 -1.706 -10.467 1.00 44.23 H new ATOM 0 HB1 ALA A 8 -4.169 -1.188 -12.176 1.00 21.44 H new ATOM 0 HB2 ALA A 8 -3.849 -2.936 -12.076 1.00 21.44 H new ATOM 0 HB3 ALA A 8 -5.324 -2.259 -11.346 1.00 21.44 H new ATOM 120 N GLU A 9 -5.043 -0.839 -8.660 1.00 51.44 N ATOM 121 CA GLU A 9 -5.635 0.248 -7.892 1.00 31.02 C ATOM 122 C GLU A 9 -4.667 0.743 -6.829 1.00 33.41 C ATOM 123 O GLU A 9 -4.563 1.945 -6.584 1.00 41.31 O ATOM 124 CB GLU A 9 -6.941 -0.197 -7.241 1.00 24.04 C ATOM 125 CG GLU A 9 -7.998 -0.627 -8.244 1.00 14.52 C ATOM 126 CD GLU A 9 -9.365 -0.773 -7.618 1.00 70.21 C ATOM 127 OE1 GLU A 9 -9.689 -1.875 -7.129 1.00 45.22 O ATOM 128 OE2 GLU A 9 -10.123 0.220 -7.606 1.00 24.05 O ATOM 0 H GLU A 9 -5.453 -1.755 -8.476 1.00 51.44 H new ATOM 0 HA GLU A 9 -5.850 1.066 -8.579 1.00 31.02 H new ATOM 0 HB2 GLU A 9 -6.737 -1.025 -6.562 1.00 24.04 H new ATOM 0 HB3 GLU A 9 -7.335 0.621 -6.637 1.00 24.04 H new ATOM 0 HG2 GLU A 9 -8.048 0.105 -9.051 1.00 14.52 H new ATOM 0 HG3 GLU A 9 -7.704 -1.576 -8.692 1.00 14.52 H new ATOM 135 N ALA A 10 -3.951 -0.185 -6.212 1.00 51.40 N ATOM 136 CA ALA A 10 -2.946 0.160 -5.220 1.00 2.21 C ATOM 137 C ALA A 10 -1.847 1.008 -5.852 1.00 43.22 C ATOM 138 O ALA A 10 -1.369 1.969 -5.251 1.00 12.34 O ATOM 139 CB ALA A 10 -2.372 -1.102 -4.598 1.00 52.40 C ATOM 0 H ALA A 10 -4.049 -1.186 -6.382 1.00 51.40 H new ATOM 0 HA ALA A 10 -3.414 0.748 -4.430 1.00 2.21 H new ATOM 0 HB1 ALA A 10 -1.620 -0.833 -3.856 1.00 52.40 H new ATOM 0 HB2 ALA A 10 -3.171 -1.666 -4.117 1.00 52.40 H new ATOM 0 HB3 ALA A 10 -1.913 -1.714 -5.374 1.00 52.40 H new ATOM 145 N GLU A 11 -1.471 0.660 -7.080 1.00 41.04 N ATOM 146 CA GLU A 11 -0.486 1.434 -7.828 1.00 44.43 C ATOM 147 C GLU A 11 -0.992 2.843 -8.113 1.00 32.13 C ATOM 148 O GLU A 11 -0.220 3.797 -8.090 1.00 44.01 O ATOM 149 CB GLU A 11 -0.126 0.737 -9.142 1.00 14.10 C ATOM 150 CG GLU A 11 0.890 -0.381 -8.988 1.00 63.33 C ATOM 151 CD GLU A 11 2.247 0.122 -8.525 1.00 65.42 C ATOM 152 OE1 GLU A 11 2.648 1.239 -8.927 1.00 73.14 O ATOM 153 OE2 GLU A 11 2.933 -0.605 -7.782 1.00 21.13 O ATOM 0 H GLU A 11 -1.834 -0.153 -7.578 1.00 41.04 H new ATOM 0 HA GLU A 11 0.409 1.505 -7.210 1.00 44.43 H new ATOM 0 HB2 GLU A 11 -1.034 0.330 -9.587 1.00 14.10 H new ATOM 0 HB3 GLU A 11 0.266 1.478 -9.839 1.00 14.10 H new ATOM 0 HG2 GLU A 11 0.514 -1.112 -8.272 1.00 63.33 H new ATOM 0 HG3 GLU A 11 1.004 -0.897 -9.941 1.00 63.33 H new ATOM 160 N LYS A 12 -2.292 2.976 -8.367 1.00 73.15 N ATOM 161 CA LYS A 12 -2.885 4.287 -8.622 1.00 31.24 C ATOM 162 C LYS A 12 -2.718 5.194 -7.410 1.00 52.13 C ATOM 163 O LYS A 12 -2.460 6.390 -7.544 1.00 75.45 O ATOM 164 CB LYS A 12 -4.373 4.158 -8.953 1.00 55.12 C ATOM 165 CG LYS A 12 -4.665 3.351 -10.204 1.00 62.22 C ATOM 166 CD LYS A 12 -6.163 3.208 -10.427 1.00 21.20 C ATOM 167 CE LYS A 12 -6.469 2.249 -11.568 1.00 63.52 C ATOM 168 NZ LYS A 12 -7.931 2.083 -11.776 1.00 10.01 N ATOM 0 H LYS A 12 -2.951 2.198 -8.402 1.00 73.15 H new ATOM 0 HA LYS A 12 -2.367 4.724 -9.476 1.00 31.24 H new ATOM 0 HB2 LYS A 12 -4.883 3.695 -8.108 1.00 55.12 H new ATOM 0 HB3 LYS A 12 -4.795 5.156 -9.071 1.00 55.12 H new ATOM 0 HG2 LYS A 12 -4.210 3.836 -11.068 1.00 62.22 H new ATOM 0 HG3 LYS A 12 -4.211 2.364 -10.118 1.00 62.22 H new ATOM 0 HD2 LYS A 12 -6.635 2.849 -9.512 1.00 21.20 H new ATOM 0 HD3 LYS A 12 -6.594 4.185 -10.646 1.00 21.20 H new ATOM 0 HE2 LYS A 12 -6.012 2.619 -12.486 1.00 63.52 H new ATOM 0 HE3 LYS A 12 -6.020 1.279 -11.357 1.00 63.52 H new ATOM 0 HZ1 LYS A 12 -8.097 1.422 -12.562 1.00 10.01 H new ATOM 0 HZ2 LYS A 12 -8.364 1.706 -10.909 1.00 10.01 H new ATOM 0 HZ3 LYS A 12 -8.356 3.005 -12.003 1.00 10.01 H new ATOM 182 N MET A 13 -2.862 4.614 -6.230 1.00 0.13 N ATOM 183 CA MET A 13 -2.771 5.366 -4.988 1.00 60.21 C ATOM 184 C MET A 13 -1.312 5.597 -4.609 1.00 72.42 C ATOM 185 O MET A 13 -0.926 6.698 -4.214 1.00 62.50 O ATOM 186 CB MET A 13 -3.504 4.617 -3.876 1.00 74.43 C ATOM 187 CG MET A 13 -4.954 4.305 -4.221 1.00 60.32 C ATOM 188 SD MET A 13 -5.752 3.225 -3.019 1.00 53.43 S ATOM 189 CE MET A 13 -5.861 4.296 -1.593 1.00 54.04 C ATOM 0 H MET A 13 -3.044 3.618 -6.105 1.00 0.13 H new ATOM 0 HA MET A 13 -3.242 6.339 -5.127 1.00 60.21 H new ATOM 0 HB2 MET A 13 -2.978 3.686 -3.666 1.00 74.43 H new ATOM 0 HB3 MET A 13 -3.474 5.213 -2.964 1.00 74.43 H new ATOM 0 HG2 MET A 13 -5.513 5.238 -4.290 1.00 60.32 H new ATOM 0 HG3 MET A 13 -4.994 3.836 -5.204 1.00 60.32 H new ATOM 0 HE1 MET A 13 -5.992 3.693 -0.694 1.00 54.04 H new ATOM 0 HE2 MET A 13 -4.945 4.881 -1.507 1.00 54.04 H new ATOM 0 HE3 MET A 13 -6.712 4.968 -1.707 1.00 54.04 H new ATOM 199 N LEU A 14 -0.497 4.556 -4.752 1.00 25.33 N ATOM 200 CA LEU A 14 0.926 4.647 -4.444 1.00 73.40 C ATOM 201 C LEU A 14 1.639 5.558 -5.442 1.00 64.22 C ATOM 202 O LEU A 14 2.654 6.175 -5.121 1.00 72.43 O ATOM 203 CB LEU A 14 1.568 3.255 -4.458 1.00 44.42 C ATOM 204 CG LEU A 14 3.056 3.218 -4.089 1.00 32.15 C ATOM 205 CD1 LEU A 14 3.267 3.684 -2.659 1.00 4.24 C ATOM 206 CD2 LEU A 14 3.626 1.819 -4.286 1.00 11.33 C ATOM 0 H LEU A 14 -0.799 3.638 -5.080 1.00 25.33 H new ATOM 0 HA LEU A 14 1.029 5.074 -3.447 1.00 73.40 H new ATOM 0 HB2 LEU A 14 1.022 2.614 -3.766 1.00 44.42 H new ATOM 0 HB3 LEU A 14 1.446 2.826 -5.453 1.00 44.42 H new ATOM 0 HG LEU A 14 3.587 3.900 -4.753 1.00 32.15 H new ATOM 0 HD11 LEU A 14 4.330 3.650 -2.418 1.00 4.24 H new ATOM 0 HD12 LEU A 14 2.903 4.706 -2.552 1.00 4.24 H new ATOM 0 HD13 LEU A 14 2.720 3.031 -1.979 1.00 4.24 H new ATOM 0 HD21 LEU A 14 4.683 1.816 -4.018 1.00 11.33 H new ATOM 0 HD22 LEU A 14 3.089 1.114 -3.651 1.00 11.33 H new ATOM 0 HD23 LEU A 14 3.515 1.525 -5.330 1.00 11.33 H new ATOM 218 N GLY A 15 1.103 5.637 -6.654 1.00 61.52 N ATOM 219 CA GLY A 15 1.698 6.461 -7.690 1.00 54.24 C ATOM 220 C GLY A 15 1.498 7.942 -7.445 1.00 63.43 C ATOM 221 O GLY A 15 2.172 8.778 -8.051 1.00 62.41 O ATOM 0 H GLY A 15 0.259 5.140 -6.940 1.00 61.52 H new ATOM 0 HA2 GLY A 15 2.765 6.248 -7.750 1.00 54.24 H new ATOM 0 HA3 GLY A 15 1.265 6.195 -8.654 1.00 54.24 H new ATOM 225 N LYS A 16 0.567 8.266 -6.558 1.00 71.23 N ATOM 226 CA LYS A 16 0.324 9.648 -6.172 1.00 21.51 C ATOM 227 C LYS A 16 1.429 10.135 -5.247 1.00 64.51 C ATOM 228 O LYS A 16 1.670 11.336 -5.113 1.00 61.42 O ATOM 229 CB LYS A 16 -1.027 9.778 -5.476 1.00 51.30 C ATOM 230 CG LYS A 16 -2.206 9.405 -6.359 1.00 53.23 C ATOM 231 CD LYS A 16 -2.257 10.272 -7.608 1.00 55.03 C ATOM 232 CE LYS A 16 -3.431 9.904 -8.499 1.00 73.30 C ATOM 233 NZ LYS A 16 -3.310 8.530 -9.047 1.00 55.41 N ATOM 0 H LYS A 16 -0.034 7.587 -6.091 1.00 71.23 H new ATOM 0 HA LYS A 16 0.315 10.262 -7.073 1.00 21.51 H new ATOM 0 HB2 LYS A 16 -1.032 9.143 -4.590 1.00 51.30 H new ATOM 0 HB3 LYS A 16 -1.152 10.805 -5.133 1.00 51.30 H new ATOM 0 HG2 LYS A 16 -2.131 8.356 -6.645 1.00 53.23 H new ATOM 0 HG3 LYS A 16 -3.134 9.517 -5.798 1.00 53.23 H new ATOM 0 HD2 LYS A 16 -2.333 11.321 -7.320 1.00 55.03 H new ATOM 0 HD3 LYS A 16 -1.327 10.161 -8.166 1.00 55.03 H new ATOM 0 HE2 LYS A 16 -4.357 9.986 -7.929 1.00 73.30 H new ATOM 0 HE3 LYS A 16 -3.498 10.617 -9.321 1.00 73.30 H new ATOM 0 HZ1 LYS A 16 -4.157 8.304 -9.607 1.00 55.41 H new ATOM 0 HZ2 LYS A 16 -2.467 8.471 -9.654 1.00 55.41 H new ATOM 0 HZ3 LYS A 16 -3.221 7.851 -8.264 1.00 55.41 H new ATOM 247 N VAL A 17 2.091 9.187 -4.612 1.00 12.43 N ATOM 248 CA VAL A 17 3.202 9.480 -3.729 1.00 51.22 C ATOM 249 C VAL A 17 4.468 9.687 -4.555 1.00 55.32 C ATOM 250 O VAL A 17 4.695 8.969 -5.530 1.00 44.31 O ATOM 251 CB VAL A 17 3.407 8.323 -2.727 1.00 44.42 C ATOM 252 CG1 VAL A 17 4.604 8.566 -1.820 1.00 42.54 C ATOM 253 CG2 VAL A 17 2.149 8.104 -1.901 1.00 50.31 C ATOM 0 H VAL A 17 1.874 8.194 -4.694 1.00 12.43 H new ATOM 0 HA VAL A 17 2.984 10.390 -3.169 1.00 51.22 H new ATOM 0 HB VAL A 17 3.611 7.422 -3.305 1.00 44.42 H new ATOM 0 HG11 VAL A 17 4.714 7.729 -1.130 1.00 42.54 H new ATOM 0 HG12 VAL A 17 5.506 8.658 -2.425 1.00 42.54 H new ATOM 0 HG13 VAL A 17 4.451 9.485 -1.254 1.00 42.54 H new ATOM 0 HG21 VAL A 17 2.312 7.285 -1.200 1.00 50.31 H new ATOM 0 HG22 VAL A 17 1.914 9.013 -1.348 1.00 50.31 H new ATOM 0 HG23 VAL A 17 1.318 7.856 -2.562 1.00 50.31 H new ATOM 263 N PRO A 18 5.285 10.699 -4.214 1.00 1.31 N ATOM 264 CA PRO A 18 6.545 10.969 -4.908 1.00 3.23 C ATOM 265 C PRO A 18 7.417 9.721 -5.000 1.00 72.43 C ATOM 266 O PRO A 18 7.641 9.035 -4.000 1.00 12.54 O ATOM 267 CB PRO A 18 7.227 12.046 -4.049 1.00 72.21 C ATOM 268 CG PRO A 18 6.434 12.116 -2.786 1.00 72.43 C ATOM 269 CD PRO A 18 5.046 11.664 -3.135 1.00 72.03 C ATOM 0 HA PRO A 18 6.382 11.289 -5.937 1.00 3.23 H new ATOM 0 HB2 PRO A 18 8.266 11.785 -3.845 1.00 72.21 H new ATOM 0 HB3 PRO A 18 7.235 13.008 -4.561 1.00 72.21 H new ATOM 0 HG2 PRO A 18 6.869 11.477 -2.018 1.00 72.43 H new ATOM 0 HG3 PRO A 18 6.424 13.131 -2.389 1.00 72.43 H new ATOM 0 HD2 PRO A 18 4.544 11.204 -2.284 1.00 72.03 H new ATOM 0 HD3 PRO A 18 4.420 12.494 -3.464 1.00 72.03 H new ATOM 277 N PHE A 19 7.915 9.441 -6.204 1.00 23.41 N ATOM 278 CA PHE A 19 8.674 8.217 -6.468 1.00 74.11 C ATOM 279 C PHE A 19 9.920 8.111 -5.591 1.00 20.21 C ATOM 280 O PHE A 19 10.500 7.034 -5.458 1.00 25.54 O ATOM 281 CB PHE A 19 9.050 8.112 -7.953 1.00 74.30 C ATOM 282 CG PHE A 19 9.900 9.238 -8.471 1.00 11.51 C ATOM 283 CD1 PHE A 19 9.316 10.393 -8.962 1.00 55.34 C ATOM 284 CD2 PHE A 19 11.282 9.132 -8.480 1.00 64.23 C ATOM 285 CE1 PHE A 19 10.092 11.426 -9.449 1.00 41.43 C ATOM 286 CE2 PHE A 19 12.065 10.161 -8.966 1.00 15.10 C ATOM 287 CZ PHE A 19 11.470 11.310 -9.451 1.00 12.22 C ATOM 0 H PHE A 19 7.806 10.048 -7.016 1.00 23.41 H new ATOM 0 HA PHE A 19 8.024 7.380 -6.213 1.00 74.11 H new ATOM 0 HB2 PHE A 19 9.579 7.173 -8.113 1.00 74.30 H new ATOM 0 HB3 PHE A 19 8.134 8.066 -8.542 1.00 74.30 H new ATOM 0 HD1 PHE A 19 8.240 10.487 -8.964 1.00 55.34 H new ATOM 0 HD2 PHE A 19 11.752 8.235 -8.103 1.00 64.23 H new ATOM 0 HE1 PHE A 19 9.624 12.323 -9.828 1.00 41.43 H new ATOM 0 HE2 PHE A 19 13.141 10.068 -8.967 1.00 15.10 H new ATOM 0 HZ PHE A 19 12.080 12.116 -9.831 1.00 12.22 H new ATOM 297 N PHE A 20 10.312 9.223 -4.982 1.00 12.02 N ATOM 298 CA PHE A 20 11.451 9.248 -4.077 1.00 33.13 C ATOM 299 C PHE A 20 11.194 8.367 -2.857 1.00 62.22 C ATOM 300 O PHE A 20 12.104 7.715 -2.344 1.00 64.22 O ATOM 301 CB PHE A 20 11.722 10.678 -3.604 1.00 73.34 C ATOM 302 CG PHE A 20 11.874 11.679 -4.714 1.00 15.13 C ATOM 303 CD1 PHE A 20 13.095 11.854 -5.343 1.00 51.23 C ATOM 304 CD2 PHE A 20 10.798 12.451 -5.121 1.00 13.03 C ATOM 305 CE1 PHE A 20 13.238 12.779 -6.361 1.00 13.42 C ATOM 306 CE2 PHE A 20 10.935 13.378 -6.136 1.00 41.25 C ATOM 307 CZ PHE A 20 12.157 13.543 -6.756 1.00 14.41 C ATOM 0 H PHE A 20 9.853 10.126 -5.101 1.00 12.02 H new ATOM 0 HA PHE A 20 12.316 8.868 -4.620 1.00 33.13 H new ATOM 0 HB2 PHE A 20 10.905 10.994 -2.955 1.00 73.34 H new ATOM 0 HB3 PHE A 20 12.629 10.682 -3.000 1.00 73.34 H new ATOM 0 HD1 PHE A 20 13.944 11.262 -5.035 1.00 51.23 H new ATOM 0 HD2 PHE A 20 9.840 12.326 -4.639 1.00 13.03 H new ATOM 0 HE1 PHE A 20 14.194 12.904 -6.847 1.00 13.42 H new ATOM 0 HE2 PHE A 20 10.088 13.972 -6.444 1.00 41.25 H new ATOM 0 HZ PHE A 20 12.268 14.268 -7.549 1.00 14.41 H new ATOM 317 N VAL A 21 9.946 8.336 -2.404 1.00 33.45 N ATOM 318 CA VAL A 21 9.615 7.667 -1.154 1.00 63.52 C ATOM 319 C VAL A 21 8.543 6.605 -1.346 1.00 31.10 C ATOM 320 O VAL A 21 8.032 6.052 -0.373 1.00 71.23 O ATOM 321 CB VAL A 21 9.142 8.675 -0.085 1.00 63.40 C ATOM 322 CG1 VAL A 21 10.253 9.648 0.264 1.00 61.40 C ATOM 323 CG2 VAL A 21 7.910 9.430 -0.557 1.00 13.02 C ATOM 0 H VAL A 21 9.152 8.764 -2.881 1.00 33.45 H new ATOM 0 HA VAL A 21 10.530 7.183 -0.813 1.00 63.52 H new ATOM 0 HB VAL A 21 8.878 8.113 0.811 1.00 63.40 H new ATOM 0 HG11 VAL A 21 9.898 10.350 1.019 1.00 61.40 H new ATOM 0 HG12 VAL A 21 11.109 9.098 0.654 1.00 61.40 H new ATOM 0 HG13 VAL A 21 10.550 10.197 -0.630 1.00 61.40 H new ATOM 0 HG21 VAL A 21 7.597 10.134 0.214 1.00 13.02 H new ATOM 0 HG22 VAL A 21 8.145 9.975 -1.471 1.00 13.02 H new ATOM 0 HG23 VAL A 21 7.103 8.724 -0.753 1.00 13.02 H new ATOM 333 N ARG A 22 8.217 6.306 -2.601 1.00 25.24 N ATOM 334 CA ARG A 22 7.203 5.298 -2.899 1.00 21.24 C ATOM 335 C ARG A 22 7.582 3.960 -2.299 1.00 64.11 C ATOM 336 O ARG A 22 6.729 3.216 -1.826 1.00 60.14 O ATOM 337 CB ARG A 22 7.005 5.126 -4.404 1.00 21.31 C ATOM 338 CG ARG A 22 6.307 6.289 -5.063 1.00 23.13 C ATOM 339 CD ARG A 22 5.951 5.983 -6.513 1.00 10.14 C ATOM 340 NE ARG A 22 4.770 5.127 -6.621 1.00 25.22 N ATOM 341 CZ ARG A 22 4.657 4.089 -7.459 1.00 70.31 C ATOM 342 NH1 ARG A 22 5.668 3.758 -8.254 1.00 11.23 N ATOM 343 NH2 ARG A 22 3.523 3.396 -7.508 1.00 13.23 N ATOM 0 H ARG A 22 8.636 6.743 -3.422 1.00 25.24 H new ATOM 0 HA ARG A 22 6.270 5.648 -2.458 1.00 21.24 H new ATOM 0 HB2 ARG A 22 7.978 4.984 -4.875 1.00 21.31 H new ATOM 0 HB3 ARG A 22 6.428 4.219 -4.584 1.00 21.31 H new ATOM 0 HG2 ARG A 22 5.400 6.531 -4.509 1.00 23.13 H new ATOM 0 HG3 ARG A 22 6.949 7.169 -5.024 1.00 23.13 H new ATOM 0 HD2 ARG A 22 5.772 6.916 -7.046 1.00 10.14 H new ATOM 0 HD3 ARG A 22 6.797 5.496 -6.998 1.00 10.14 H new ATOM 0 HE ARG A 22 3.976 5.336 -6.015 1.00 25.22 H new ATOM 0 HH11 ARG A 22 6.535 4.295 -8.228 1.00 11.23 H new ATOM 0 HH12 ARG A 22 5.578 2.966 -8.891 1.00 11.23 H new ATOM 0 HH21 ARG A 22 2.740 3.655 -6.908 1.00 13.23 H new ATOM 0 HH22 ARG A 22 3.436 2.605 -8.146 1.00 13.23 H new ATOM 357 N LYS A 23 8.869 3.664 -2.315 1.00 5.02 N ATOM 358 CA LYS A 23 9.355 2.383 -1.843 1.00 21.42 C ATOM 359 C LYS A 23 9.241 2.294 -0.326 1.00 31.24 C ATOM 360 O LYS A 23 9.079 1.209 0.234 1.00 32.11 O ATOM 361 CB LYS A 23 10.802 2.166 -2.294 1.00 41.45 C ATOM 362 CG LYS A 23 10.983 2.315 -3.797 1.00 73.33 C ATOM 363 CD LYS A 23 10.062 1.377 -4.563 1.00 32.42 C ATOM 364 CE LYS A 23 10.084 1.659 -6.056 1.00 43.23 C ATOM 365 NZ LYS A 23 11.444 1.520 -6.637 1.00 53.33 N ATOM 0 H LYS A 23 9.596 4.295 -2.651 1.00 5.02 H new ATOM 0 HA LYS A 23 8.739 1.595 -2.275 1.00 21.42 H new ATOM 0 HB2 LYS A 23 11.447 2.880 -1.783 1.00 41.45 H new ATOM 0 HB3 LYS A 23 11.126 1.170 -1.991 1.00 41.45 H new ATOM 0 HG2 LYS A 23 10.780 3.345 -4.089 1.00 73.33 H new ATOM 0 HG3 LYS A 23 12.019 2.107 -4.063 1.00 73.33 H new ATOM 0 HD2 LYS A 23 10.363 0.345 -4.384 1.00 32.42 H new ATOM 0 HD3 LYS A 23 9.044 1.481 -4.188 1.00 32.42 H new ATOM 0 HE2 LYS A 23 9.403 0.975 -6.563 1.00 43.23 H new ATOM 0 HE3 LYS A 23 9.715 2.668 -6.238 1.00 43.23 H new ATOM 0 HZ1 LYS A 23 11.392 1.622 -7.671 1.00 53.33 H new ATOM 0 HZ2 LYS A 23 12.065 2.258 -6.247 1.00 53.33 H new ATOM 0 HZ3 LYS A 23 11.829 0.583 -6.400 1.00 53.33 H new ATOM 379 N LYS A 24 9.305 3.444 0.333 1.00 73.31 N ATOM 380 CA LYS A 24 9.146 3.502 1.779 1.00 75.34 C ATOM 381 C LYS A 24 7.686 3.282 2.144 1.00 22.22 C ATOM 382 O LYS A 24 7.368 2.518 3.056 1.00 35.34 O ATOM 383 CB LYS A 24 9.615 4.853 2.324 1.00 14.24 C ATOM 384 CG LYS A 24 11.076 5.159 2.043 1.00 40.32 C ATOM 385 CD LYS A 24 11.518 6.438 2.738 1.00 32.31 C ATOM 386 CE LYS A 24 11.414 6.308 4.249 1.00 4.11 C ATOM 387 NZ LYS A 24 11.722 7.583 4.947 1.00 72.34 N ATOM 0 H LYS A 24 9.466 4.348 -0.111 1.00 73.31 H new ATOM 0 HA LYS A 24 9.757 2.718 2.225 1.00 75.34 H new ATOM 0 HB2 LYS A 24 8.999 5.641 1.891 1.00 14.24 H new ATOM 0 HB3 LYS A 24 9.450 4.876 3.401 1.00 14.24 H new ATOM 0 HG2 LYS A 24 11.695 4.327 2.380 1.00 40.32 H new ATOM 0 HG3 LYS A 24 11.229 5.255 0.968 1.00 40.32 H new ATOM 0 HD2 LYS A 24 12.546 6.669 2.460 1.00 32.31 H new ATOM 0 HD3 LYS A 24 10.902 7.271 2.399 1.00 32.31 H new ATOM 0 HE2 LYS A 24 10.408 5.984 4.515 1.00 4.11 H new ATOM 0 HE3 LYS A 24 12.099 5.533 4.593 1.00 4.11 H new ATOM 0 HZ1 LYS A 24 11.638 7.445 5.974 1.00 72.34 H new ATOM 0 HZ2 LYS A 24 12.691 7.880 4.715 1.00 72.34 H new ATOM 0 HZ3 LYS A 24 11.052 8.317 4.640 1.00 72.34 H new ATOM 401 N VAL A 25 6.801 3.956 1.419 1.00 11.00 N ATOM 402 CA VAL A 25 5.368 3.801 1.622 1.00 20.43 C ATOM 403 C VAL A 25 4.946 2.372 1.300 1.00 20.43 C ATOM 404 O VAL A 25 4.159 1.767 2.030 1.00 41.02 O ATOM 405 CB VAL A 25 4.557 4.788 0.757 1.00 43.00 C ATOM 406 CG1 VAL A 25 3.067 4.657 1.037 1.00 53.53 C ATOM 407 CG2 VAL A 25 5.024 6.215 1.001 1.00 61.14 C ATOM 0 H VAL A 25 7.053 4.617 0.684 1.00 11.00 H new ATOM 0 HA VAL A 25 5.159 4.021 2.669 1.00 20.43 H new ATOM 0 HB VAL A 25 4.727 4.542 -0.291 1.00 43.00 H new ATOM 0 HG11 VAL A 25 2.516 5.363 0.415 1.00 53.53 H new ATOM 0 HG12 VAL A 25 2.742 3.642 0.809 1.00 53.53 H new ATOM 0 HG13 VAL A 25 2.874 4.872 2.088 1.00 53.53 H new ATOM 0 HG21 VAL A 25 4.442 6.899 0.383 1.00 61.14 H new ATOM 0 HG22 VAL A 25 4.886 6.468 2.052 1.00 61.14 H new ATOM 0 HG23 VAL A 25 6.079 6.302 0.743 1.00 61.14 H new ATOM 417 N ARG A 26 5.499 1.834 0.217 1.00 75.50 N ATOM 418 CA ARG A 26 5.232 0.460 -0.182 1.00 74.44 C ATOM 419 C ARG A 26 5.727 -0.518 0.879 1.00 15.35 C ATOM 420 O ARG A 26 5.117 -1.556 1.104 1.00 65.10 O ATOM 421 CB ARG A 26 5.896 0.148 -1.527 1.00 55.41 C ATOM 422 CG ARG A 26 5.605 -1.255 -2.030 1.00 42.33 C ATOM 423 CD ARG A 26 6.306 -1.541 -3.345 1.00 71.22 C ATOM 424 NE ARG A 26 6.050 -2.903 -3.815 1.00 3.23 N ATOM 425 CZ ARG A 26 7.007 -3.805 -4.034 1.00 53.41 C ATOM 426 NH1 ARG A 26 8.276 -3.496 -3.811 1.00 35.03 N ATOM 427 NH2 ARG A 26 6.697 -5.013 -4.479 1.00 73.14 N ATOM 0 H ARG A 26 6.138 2.334 -0.402 1.00 75.50 H new ATOM 0 HA ARG A 26 4.153 0.346 -0.287 1.00 74.44 H new ATOM 0 HB2 ARG A 26 5.555 0.870 -2.269 1.00 55.41 H new ATOM 0 HB3 ARG A 26 6.974 0.275 -1.430 1.00 55.41 H new ATOM 0 HG2 ARG A 26 5.924 -1.982 -1.283 1.00 42.33 H new ATOM 0 HG3 ARG A 26 4.530 -1.379 -2.157 1.00 42.33 H new ATOM 0 HD2 ARG A 26 5.970 -0.828 -4.098 1.00 71.22 H new ATOM 0 HD3 ARG A 26 7.379 -1.395 -3.224 1.00 71.22 H new ATOM 0 HE ARG A 26 5.083 -3.178 -3.985 1.00 3.23 H new ATOM 0 HH11 ARG A 26 8.522 -2.566 -3.471 1.00 35.03 H new ATOM 0 HH12 ARG A 26 9.006 -4.188 -3.979 1.00 35.03 H new ATOM 0 HH21 ARG A 26 5.722 -5.257 -4.656 1.00 73.14 H new ATOM 0 HH22 ARG A 26 7.433 -5.700 -4.645 1.00 73.14 H new ATOM 441 N LYS A 27 6.832 -0.182 1.534 1.00 45.01 N ATOM 442 CA LYS A 27 7.377 -1.032 2.586 1.00 51.01 C ATOM 443 C LYS A 27 6.470 -1.006 3.816 1.00 21.11 C ATOM 444 O LYS A 27 6.283 -2.022 4.488 1.00 50.40 O ATOM 445 CB LYS A 27 8.794 -0.585 2.955 1.00 14.41 C ATOM 446 CG LYS A 27 9.475 -1.489 3.970 1.00 11.55 C ATOM 447 CD LYS A 27 10.904 -1.045 4.234 1.00 42.51 C ATOM 448 CE LYS A 27 11.583 -1.939 5.255 1.00 31.12 C ATOM 449 NZ LYS A 27 11.763 -3.329 4.756 1.00 74.12 N ATOM 0 H LYS A 27 7.366 0.669 1.357 1.00 45.01 H new ATOM 0 HA LYS A 27 7.425 -2.055 2.214 1.00 51.01 H new ATOM 0 HB2 LYS A 27 9.401 -0.547 2.050 1.00 14.41 H new ATOM 0 HB3 LYS A 27 8.753 0.429 3.354 1.00 14.41 H new ATOM 0 HG2 LYS A 27 8.911 -1.481 4.903 1.00 11.55 H new ATOM 0 HG3 LYS A 27 9.473 -2.516 3.605 1.00 11.55 H new ATOM 0 HD2 LYS A 27 11.469 -1.060 3.302 1.00 42.51 H new ATOM 0 HD3 LYS A 27 10.906 -0.015 4.591 1.00 42.51 H new ATOM 0 HE2 LYS A 27 12.555 -1.519 5.513 1.00 31.12 H new ATOM 0 HE3 LYS A 27 10.991 -1.957 6.170 1.00 31.12 H new ATOM 0 HZ1 LYS A 27 12.390 -3.851 5.401 1.00 74.12 H new ATOM 0 HZ2 LYS A 27 10.839 -3.804 4.711 1.00 74.12 H new ATOM 0 HZ3 LYS A 27 12.186 -3.305 3.806 1.00 74.12 H new ATOM 463 N ASN A 28 5.897 0.157 4.096 1.00 53.13 N ATOM 464 CA ASN A 28 4.973 0.308 5.216 1.00 12.13 C ATOM 465 C ASN A 28 3.712 -0.519 4.989 1.00 22.13 C ATOM 466 O ASN A 28 3.211 -1.161 5.910 1.00 11.23 O ATOM 467 CB ASN A 28 4.617 1.781 5.439 1.00 42.31 C ATOM 468 CG ASN A 28 5.645 2.508 6.291 1.00 3.12 C ATOM 469 OD1 ASN A 28 5.518 2.573 7.514 1.00 44.40 O ATOM 470 ND2 ASN A 28 6.674 3.053 5.659 1.00 2.14 N ATOM 0 H ASN A 28 6.055 1.012 3.563 1.00 53.13 H new ATOM 0 HA ASN A 28 5.470 -0.060 6.114 1.00 12.13 H new ATOM 0 HB2 ASN A 28 4.532 2.281 4.474 1.00 42.31 H new ATOM 0 HB3 ASN A 28 3.641 1.846 5.919 1.00 42.31 H new ATOM 0 HD21 ASN A 28 7.394 3.546 6.187 1.00 2.14 H new ATOM 0 HD22 ASN A 28 6.746 2.979 4.644 1.00 2.14 H new ATOM 477 N THR A 29 3.211 -0.520 3.759 1.00 63.25 N ATOM 478 CA THR A 29 2.051 -1.332 3.417 1.00 61.51 C ATOM 479 C THR A 29 2.423 -2.804 3.316 1.00 34.32 C ATOM 480 O THR A 29 1.631 -3.676 3.670 1.00 34.22 O ATOM 481 CB THR A 29 1.422 -0.887 2.094 1.00 3.10 C ATOM 482 OG1 THR A 29 2.438 -0.385 1.223 1.00 10.51 O ATOM 483 CG2 THR A 29 0.358 0.171 2.313 1.00 13.33 C ATOM 0 H THR A 29 3.588 0.029 2.986 1.00 63.25 H new ATOM 0 HA THR A 29 1.325 -1.195 4.219 1.00 61.51 H new ATOM 0 HB THR A 29 0.942 -1.753 1.638 1.00 3.10 H new ATOM 0 HG1 THR A 29 2.071 -0.275 0.321 1.00 10.51 H new ATOM 0 HG21 THR A 29 -0.067 0.464 1.353 1.00 13.33 H new ATOM 0 HG22 THR A 29 -0.429 -0.231 2.951 1.00 13.33 H new ATOM 0 HG23 THR A 29 0.804 1.042 2.793 1.00 13.33 H new ATOM 491 N ASP A 30 3.629 -3.070 2.821 1.00 73.21 N ATOM 492 CA ASP A 30 4.170 -4.426 2.759 1.00 11.30 C ATOM 493 C ASP A 30 4.120 -5.080 4.134 1.00 53.23 C ATOM 494 O ASP A 30 3.792 -6.256 4.267 1.00 55.04 O ATOM 495 CB ASP A 30 5.611 -4.384 2.234 1.00 42.41 C ATOM 496 CG ASP A 30 6.310 -5.729 2.270 1.00 42.04 C ATOM 497 OD1 ASP A 30 5.796 -6.693 1.670 1.00 64.22 O ATOM 498 OD2 ASP A 30 7.392 -5.825 2.890 1.00 52.44 O ATOM 0 H ASP A 30 4.257 -2.355 2.453 1.00 73.21 H new ATOM 0 HA ASP A 30 3.563 -5.021 2.077 1.00 11.30 H new ATOM 0 HB2 ASP A 30 5.604 -4.015 1.208 1.00 42.41 H new ATOM 0 HB3 ASP A 30 6.184 -3.670 2.826 1.00 42.41 H new ATOM 503 N ASN A 31 4.433 -4.301 5.157 1.00 13.02 N ATOM 504 CA ASN A 31 4.338 -4.768 6.533 1.00 74.12 C ATOM 505 C ASN A 31 2.890 -4.756 7.024 1.00 75.45 C ATOM 506 O ASN A 31 2.460 -5.664 7.736 1.00 74.14 O ATOM 507 CB ASN A 31 5.208 -3.908 7.455 1.00 14.52 C ATOM 508 CG ASN A 31 6.682 -4.261 7.371 1.00 75.02 C ATOM 509 OD1 ASN A 31 7.181 -5.086 8.138 1.00 64.41 O ATOM 510 ND2 ASN A 31 7.394 -3.645 6.443 1.00 60.15 N ATOM 0 H ASN A 31 4.756 -3.338 5.061 1.00 13.02 H new ATOM 0 HA ASN A 31 4.700 -5.796 6.558 1.00 74.12 H new ATOM 0 HB2 ASN A 31 5.075 -2.857 7.196 1.00 14.52 H new ATOM 0 HB3 ASN A 31 4.868 -4.028 8.484 1.00 14.52 H new ATOM 0 HD21 ASN A 31 8.389 -3.848 6.345 1.00 60.15 H new ATOM 0 HD22 ASN A 31 6.948 -2.967 5.825 1.00 60.15 H new ATOM 517 N TYR A 32 2.129 -3.738 6.621 1.00 4.40 N ATOM 518 CA TYR A 32 0.783 -3.538 7.150 1.00 15.04 C ATOM 519 C TYR A 32 -0.191 -4.597 6.640 1.00 15.21 C ATOM 520 O TYR A 32 -1.060 -5.055 7.379 1.00 15.05 O ATOM 521 CB TYR A 32 0.256 -2.142 6.802 1.00 23.42 C ATOM 522 CG TYR A 32 -1.136 -1.889 7.334 1.00 3.03 C ATOM 523 CD1 TYR A 32 -1.367 -1.792 8.700 1.00 35.51 C ATOM 524 CD2 TYR A 32 -2.219 -1.764 6.475 1.00 63.10 C ATOM 525 CE1 TYR A 32 -2.636 -1.576 9.194 1.00 3.43 C ATOM 526 CE2 TYR A 32 -3.492 -1.544 6.964 1.00 13.32 C ATOM 527 CZ TYR A 32 -3.692 -1.452 8.324 1.00 72.34 C ATOM 528 OH TYR A 32 -4.957 -1.236 8.819 1.00 75.00 O ATOM 0 H TYR A 32 2.421 -3.043 5.934 1.00 4.40 H new ATOM 0 HA TYR A 32 0.853 -3.632 8.234 1.00 15.04 H new ATOM 0 HB2 TYR A 32 0.936 -1.392 7.206 1.00 23.42 H new ATOM 0 HB3 TYR A 32 0.253 -2.020 5.719 1.00 23.42 H new ATOM 0 HD1 TYR A 32 -0.539 -1.887 9.387 1.00 35.51 H new ATOM 0 HD2 TYR A 32 -2.064 -1.840 5.409 1.00 63.10 H new ATOM 0 HE1 TYR A 32 -2.799 -1.505 10.259 1.00 3.43 H new ATOM 0 HE2 TYR A 32 -4.325 -1.445 6.284 1.00 13.32 H new ATOM 0 HH TYR A 32 -4.898 -0.741 9.663 1.00 75.00 H new ATOM 538 N ALA A 33 -0.050 -4.982 5.382 1.00 54.24 N ATOM 539 CA ALA A 33 -0.936 -5.978 4.801 1.00 62.24 C ATOM 540 C ALA A 33 -0.780 -7.316 5.515 1.00 44.42 C ATOM 541 O ALA A 33 -1.751 -8.039 5.713 1.00 64.22 O ATOM 542 CB ALA A 33 -0.680 -6.123 3.311 1.00 73.30 C ATOM 0 H ALA A 33 0.664 -4.623 4.748 1.00 54.24 H new ATOM 0 HA ALA A 33 -1.964 -5.641 4.933 1.00 62.24 H new ATOM 0 HB1 ALA A 33 -1.354 -6.873 2.897 1.00 73.30 H new ATOM 0 HB2 ALA A 33 -0.854 -5.167 2.817 1.00 73.30 H new ATOM 0 HB3 ALA A 33 0.352 -6.433 3.148 1.00 73.30 H new ATOM 548 N ARG A 34 0.442 -7.622 5.932 1.00 60.52 N ATOM 549 CA ARG A 34 0.708 -8.844 6.688 1.00 22.55 C ATOM 550 C ARG A 34 0.076 -8.738 8.064 1.00 51.22 C ATOM 551 O ARG A 34 -0.412 -9.723 8.618 1.00 51.12 O ATOM 552 CB ARG A 34 2.212 -9.066 6.832 1.00 22.41 C ATOM 553 CG ARG A 34 2.951 -8.931 5.522 1.00 44.10 C ATOM 554 CD ARG A 34 4.450 -9.093 5.697 1.00 54.44 C ATOM 555 NE ARG A 34 5.178 -8.682 4.497 1.00 64.22 N ATOM 556 CZ ARG A 34 6.316 -9.231 4.086 1.00 13.12 C ATOM 557 NH1 ARG A 34 6.853 -10.237 4.763 1.00 1.13 N ATOM 558 NH2 ARG A 34 6.913 -8.771 2.998 1.00 62.30 N ATOM 0 H ARG A 34 1.265 -7.044 5.761 1.00 60.52 H new ATOM 0 HA ARG A 34 0.278 -9.689 6.151 1.00 22.55 H new ATOM 0 HB2 ARG A 34 2.614 -8.348 7.546 1.00 22.41 H new ATOM 0 HB3 ARG A 34 2.390 -10.059 7.244 1.00 22.41 H new ATOM 0 HG2 ARG A 34 2.585 -9.680 4.820 1.00 44.10 H new ATOM 0 HG3 ARG A 34 2.740 -7.955 5.085 1.00 44.10 H new ATOM 0 HD2 ARG A 34 4.784 -8.499 6.548 1.00 54.44 H new ATOM 0 HD3 ARG A 34 4.680 -10.134 5.925 1.00 54.44 H new ATOM 0 HE ARG A 34 4.786 -7.924 3.939 1.00 64.22 H new ATOM 0 HH11 ARG A 34 6.392 -10.591 5.601 1.00 1.13 H new ATOM 0 HH12 ARG A 34 7.727 -10.657 4.445 1.00 1.13 H new ATOM 0 HH21 ARG A 34 6.499 -7.997 2.478 1.00 62.30 H new ATOM 0 HH22 ARG A 34 7.787 -9.190 2.680 1.00 62.30 H new ATOM 572 N GLU A 35 0.078 -7.522 8.592 1.00 65.51 N ATOM 573 CA GLU A 35 -0.481 -7.245 9.902 1.00 41.20 C ATOM 574 C GLU A 35 -1.985 -7.523 9.927 1.00 31.52 C ATOM 575 O GLU A 35 -2.508 -8.091 10.886 1.00 73.42 O ATOM 576 CB GLU A 35 -0.205 -5.786 10.289 1.00 70.12 C ATOM 577 CG GLU A 35 -0.716 -5.404 11.668 1.00 11.11 C ATOM 578 CD GLU A 35 -0.514 -3.934 11.982 1.00 44.14 C ATOM 579 OE1 GLU A 35 0.650 -3.493 12.074 1.00 34.33 O ATOM 580 OE2 GLU A 35 -1.518 -3.220 12.179 1.00 52.14 O ATOM 0 H GLU A 35 0.467 -6.704 8.123 1.00 65.51 H new ATOM 0 HA GLU A 35 -0.004 -7.905 10.626 1.00 41.20 H new ATOM 0 HB2 GLU A 35 0.870 -5.608 10.249 1.00 70.12 H new ATOM 0 HB3 GLU A 35 -0.665 -5.131 9.548 1.00 70.12 H new ATOM 0 HG2 GLU A 35 -1.777 -5.643 11.737 1.00 11.11 H new ATOM 0 HG3 GLU A 35 -0.205 -6.005 12.420 1.00 11.11 H new ATOM 587 N ILE A 36 -2.678 -7.127 8.863 1.00 11.33 N ATOM 588 CA ILE A 36 -4.123 -7.328 8.780 1.00 13.12 C ATOM 589 C ILE A 36 -4.470 -8.678 8.155 1.00 11.12 C ATOM 590 O ILE A 36 -5.625 -9.101 8.181 1.00 43.14 O ATOM 591 CB ILE A 36 -4.815 -6.196 7.993 1.00 61.12 C ATOM 592 CG1 ILE A 36 -4.160 -6.006 6.620 1.00 22.23 C ATOM 593 CG2 ILE A 36 -4.772 -4.903 8.794 1.00 52.25 C ATOM 594 CD1 ILE A 36 -4.785 -4.906 5.792 1.00 35.40 C ATOM 0 H ILE A 36 -2.266 -6.668 8.051 1.00 11.33 H new ATOM 0 HA ILE A 36 -4.495 -7.313 9.804 1.00 13.12 H new ATOM 0 HB ILE A 36 -5.857 -6.472 7.831 1.00 61.12 H new ATOM 0 HG12 ILE A 36 -3.102 -5.786 6.760 1.00 22.23 H new ATOM 0 HG13 ILE A 36 -4.220 -6.943 6.067 1.00 22.23 H new ATOM 0 HG21 ILE A 36 -5.263 -4.109 8.231 1.00 52.25 H new ATOM 0 HG22 ILE A 36 -5.288 -5.046 9.744 1.00 52.25 H new ATOM 0 HG23 ILE A 36 -3.735 -4.626 8.982 1.00 52.25 H new ATOM 0 HD11 ILE A 36 -4.268 -4.832 4.835 1.00 35.40 H new ATOM 0 HD12 ILE A 36 -5.837 -5.134 5.619 1.00 35.40 H new ATOM 0 HD13 ILE A 36 -4.701 -3.958 6.324 1.00 35.40 H new ATOM 606 N GLY A 37 -3.470 -9.348 7.596 1.00 2.31 N ATOM 607 CA GLY A 37 -3.680 -10.680 7.053 1.00 34.43 C ATOM 608 C GLY A 37 -4.108 -10.670 5.597 1.00 40.31 C ATOM 609 O GLY A 37 -4.722 -11.626 5.119 1.00 12.31 O ATOM 0 H GLY A 37 -2.517 -8.995 7.508 1.00 2.31 H new ATOM 0 HA2 GLY A 37 -2.759 -11.255 7.151 1.00 34.43 H new ATOM 0 HA3 GLY A 37 -4.439 -11.191 7.645 1.00 34.43 H new ATOM 613 N GLU A 38 -3.776 -9.601 4.892 1.00 33.14 N ATOM 614 CA GLU A 38 -4.116 -9.466 3.480 1.00 33.00 C ATOM 615 C GLU A 38 -2.891 -9.732 2.606 1.00 41.35 C ATOM 616 O GLU A 38 -1.883 -9.034 2.717 1.00 24.41 O ATOM 617 CB GLU A 38 -4.648 -8.059 3.192 1.00 0.34 C ATOM 618 CG GLU A 38 -5.972 -7.740 3.868 1.00 73.12 C ATOM 619 CD GLU A 38 -7.135 -8.492 3.262 1.00 32.13 C ATOM 620 OE1 GLU A 38 -7.552 -8.141 2.138 1.00 53.43 O ATOM 621 OE2 GLU A 38 -7.648 -9.426 3.910 1.00 2.35 O ATOM 0 H GLU A 38 -3.266 -8.806 5.277 1.00 33.14 H new ATOM 0 HA GLU A 38 -4.888 -10.199 3.246 1.00 33.00 H new ATOM 0 HB2 GLU A 38 -3.905 -7.329 3.513 1.00 0.34 H new ATOM 0 HB3 GLU A 38 -4.766 -7.941 2.115 1.00 0.34 H new ATOM 0 HG2 GLU A 38 -5.901 -7.983 4.928 1.00 73.12 H new ATOM 0 HG3 GLU A 38 -6.162 -6.669 3.798 1.00 73.12 H new ATOM 628 N PRO A 39 -2.947 -10.757 1.746 1.00 14.33 N ATOM 629 CA PRO A 39 -1.867 -11.050 0.800 1.00 72.01 C ATOM 630 C PRO A 39 -1.940 -10.170 -0.449 1.00 53.55 C ATOM 631 O PRO A 39 -0.956 -10.015 -1.179 1.00 70.03 O ATOM 632 CB PRO A 39 -2.120 -12.514 0.446 1.00 61.35 C ATOM 633 CG PRO A 39 -3.598 -12.675 0.553 1.00 64.31 C ATOM 634 CD PRO A 39 -4.053 -11.732 1.639 1.00 42.14 C ATOM 0 HA PRO A 39 -0.879 -10.859 1.219 1.00 72.01 H new ATOM 0 HB2 PRO A 39 -1.767 -12.746 -0.559 1.00 61.35 H new ATOM 0 HB3 PRO A 39 -1.598 -13.183 1.129 1.00 61.35 H new ATOM 0 HG2 PRO A 39 -4.084 -12.440 -0.394 1.00 64.31 H new ATOM 0 HG3 PRO A 39 -3.860 -13.704 0.798 1.00 64.31 H new ATOM 0 HD2 PRO A 39 -4.992 -11.244 1.378 1.00 42.14 H new ATOM 0 HD3 PRO A 39 -4.217 -12.256 2.581 1.00 42.14 H new ATOM 642 N VAL A 40 -3.113 -9.596 -0.685 1.00 12.33 N ATOM 643 CA VAL A 40 -3.335 -8.750 -1.845 1.00 62.31 C ATOM 644 C VAL A 40 -3.590 -7.312 -1.411 1.00 53.11 C ATOM 645 O VAL A 40 -4.580 -7.017 -0.736 1.00 11.00 O ATOM 646 CB VAL A 40 -4.530 -9.249 -2.684 1.00 70.14 C ATOM 647 CG1 VAL A 40 -4.714 -8.393 -3.927 1.00 41.21 C ATOM 648 CG2 VAL A 40 -4.351 -10.712 -3.063 1.00 11.32 C ATOM 0 H VAL A 40 -3.929 -9.704 -0.082 1.00 12.33 H new ATOM 0 HA VAL A 40 -2.436 -8.793 -2.460 1.00 62.31 H new ATOM 0 HB VAL A 40 -5.429 -9.162 -2.074 1.00 70.14 H new ATOM 0 HG11 VAL A 40 -5.562 -8.764 -4.502 1.00 41.21 H new ATOM 0 HG12 VAL A 40 -4.899 -7.360 -3.633 1.00 41.21 H new ATOM 0 HG13 VAL A 40 -3.813 -8.440 -4.538 1.00 41.21 H new ATOM 0 HG21 VAL A 40 -5.205 -11.042 -3.654 1.00 11.32 H new ATOM 0 HG22 VAL A 40 -3.439 -10.827 -3.648 1.00 11.32 H new ATOM 0 HG23 VAL A 40 -4.281 -11.316 -2.159 1.00 11.32 H new ATOM 658 N VAL A 41 -2.688 -6.422 -1.791 1.00 3.20 N ATOM 659 CA VAL A 41 -2.819 -5.014 -1.453 1.00 11.15 C ATOM 660 C VAL A 41 -3.761 -4.330 -2.434 1.00 11.15 C ATOM 661 O VAL A 41 -3.420 -4.102 -3.598 1.00 55.11 O ATOM 662 CB VAL A 41 -1.454 -4.286 -1.445 1.00 74.32 C ATOM 663 CG1 VAL A 41 -1.629 -2.809 -1.114 1.00 32.23 C ATOM 664 CG2 VAL A 41 -0.502 -4.939 -0.454 1.00 12.13 C ATOM 0 H VAL A 41 -1.856 -6.650 -2.335 1.00 3.20 H new ATOM 0 HA VAL A 41 -3.228 -4.958 -0.444 1.00 11.15 H new ATOM 0 HB VAL A 41 -1.024 -4.366 -2.444 1.00 74.32 H new ATOM 0 HG11 VAL A 41 -0.656 -2.318 -1.114 1.00 32.23 H new ATOM 0 HG12 VAL A 41 -2.271 -2.342 -1.861 1.00 32.23 H new ATOM 0 HG13 VAL A 41 -2.086 -2.708 -0.129 1.00 32.23 H new ATOM 0 HG21 VAL A 41 0.452 -4.412 -0.464 1.00 12.13 H new ATOM 0 HG22 VAL A 41 -0.931 -4.893 0.547 1.00 12.13 H new ATOM 0 HG23 VAL A 41 -0.344 -5.981 -0.734 1.00 12.13 H new ATOM 674 N THR A 42 -4.960 -4.044 -1.963 1.00 21.35 N ATOM 675 CA THR A 42 -5.960 -3.363 -2.760 1.00 31.40 C ATOM 676 C THR A 42 -6.026 -1.889 -2.382 1.00 12.22 C ATOM 677 O THR A 42 -5.315 -1.443 -1.476 1.00 33.45 O ATOM 678 CB THR A 42 -7.343 -4.002 -2.549 1.00 13.40 C ATOM 679 OG1 THR A 42 -7.622 -4.096 -1.146 1.00 15.41 O ATOM 680 CG2 THR A 42 -7.406 -5.384 -3.177 1.00 2.04 C ATOM 0 H THR A 42 -5.267 -4.277 -1.019 1.00 21.35 H new ATOM 0 HA THR A 42 -5.677 -3.455 -3.809 1.00 31.40 H new ATOM 0 HB THR A 42 -8.090 -3.371 -3.031 1.00 13.40 H new ATOM 0 HG1 THR A 42 -8.504 -4.502 -1.014 1.00 15.41 H new ATOM 0 HG21 THR A 42 -8.394 -5.813 -3.013 1.00 2.04 H new ATOM 0 HG22 THR A 42 -7.217 -5.306 -4.248 1.00 2.04 H new ATOM 0 HG23 THR A 42 -6.652 -6.025 -2.721 1.00 2.04 H new ATOM 688 N ALA A 43 -6.876 -1.135 -3.073 1.00 75.52 N ATOM 689 CA ALA A 43 -7.129 0.255 -2.724 1.00 62.34 C ATOM 690 C ALA A 43 -7.645 0.364 -1.294 1.00 31.32 C ATOM 691 O ALA A 43 -7.369 1.335 -0.595 1.00 54.13 O ATOM 692 CB ALA A 43 -8.128 0.863 -3.696 1.00 12.42 C ATOM 0 H ALA A 43 -7.402 -1.467 -3.881 1.00 75.52 H new ATOM 0 HA ALA A 43 -6.192 0.807 -2.792 1.00 62.34 H new ATOM 0 HB1 ALA A 43 -8.311 1.903 -3.427 1.00 12.42 H new ATOM 0 HB2 ALA A 43 -7.726 0.816 -4.708 1.00 12.42 H new ATOM 0 HB3 ALA A 43 -9.064 0.307 -3.651 1.00 12.42 H new ATOM 698 N ASP A 44 -8.379 -0.654 -0.861 1.00 0.22 N ATOM 699 CA ASP A 44 -8.928 -0.687 0.491 1.00 4.02 C ATOM 700 C ASP A 44 -7.818 -0.894 1.516 1.00 1.44 C ATOM 701 O ASP A 44 -7.838 -0.305 2.596 1.00 21.14 O ATOM 702 CB ASP A 44 -9.969 -1.799 0.623 1.00 75.51 C ATOM 703 CG ASP A 44 -10.668 -1.776 1.967 1.00 54.35 C ATOM 704 OD1 ASP A 44 -11.555 -0.922 2.157 1.00 61.03 O ATOM 705 OD2 ASP A 44 -10.330 -2.609 2.837 1.00 43.02 O ATOM 0 H ASP A 44 -8.609 -1.470 -1.428 1.00 0.22 H new ATOM 0 HA ASP A 44 -9.411 0.271 0.682 1.00 4.02 H new ATOM 0 HB2 ASP A 44 -10.709 -1.697 -0.171 1.00 75.51 H new ATOM 0 HB3 ASP A 44 -9.484 -2.766 0.485 1.00 75.51 H new ATOM 710 N VAL A 45 -6.843 -1.725 1.164 1.00 40.43 N ATOM 711 CA VAL A 45 -5.695 -1.966 2.029 1.00 52.34 C ATOM 712 C VAL A 45 -4.848 -0.703 2.151 1.00 64.10 C ATOM 713 O VAL A 45 -4.388 -0.354 3.239 1.00 44.11 O ATOM 714 CB VAL A 45 -4.818 -3.127 1.505 1.00 64.32 C ATOM 715 CG1 VAL A 45 -3.572 -3.308 2.362 1.00 25.03 C ATOM 716 CG2 VAL A 45 -5.617 -4.417 1.461 1.00 50.41 C ATOM 0 H VAL A 45 -6.825 -2.243 0.285 1.00 40.43 H new ATOM 0 HA VAL A 45 -6.080 -2.245 3.010 1.00 52.34 H new ATOM 0 HB VAL A 45 -4.499 -2.874 0.494 1.00 64.32 H new ATOM 0 HG11 VAL A 45 -2.976 -4.131 1.968 1.00 25.03 H new ATOM 0 HG12 VAL A 45 -2.982 -2.392 2.344 1.00 25.03 H new ATOM 0 HG13 VAL A 45 -3.865 -3.530 3.388 1.00 25.03 H new ATOM 0 HG21 VAL A 45 -4.985 -5.224 1.090 1.00 50.41 H new ATOM 0 HG22 VAL A 45 -5.967 -4.662 2.464 1.00 50.41 H new ATOM 0 HG23 VAL A 45 -6.473 -4.292 0.798 1.00 50.41 H new ATOM 726 N PHE A 46 -4.657 -0.014 1.033 1.00 24.31 N ATOM 727 CA PHE A 46 -3.892 1.226 1.024 1.00 11.31 C ATOM 728 C PHE A 46 -4.666 2.312 1.771 1.00 23.23 C ATOM 729 O PHE A 46 -4.082 3.136 2.479 1.00 64.45 O ATOM 730 CB PHE A 46 -3.606 1.661 -0.415 1.00 35.42 C ATOM 731 CG PHE A 46 -2.398 2.547 -0.552 1.00 54.42 C ATOM 732 CD1 PHE A 46 -2.509 3.924 -0.456 1.00 25.43 C ATOM 733 CD2 PHE A 46 -1.149 1.995 -0.781 1.00 32.00 C ATOM 734 CE1 PHE A 46 -1.397 4.733 -0.587 1.00 5.01 C ATOM 735 CE2 PHE A 46 -0.034 2.798 -0.912 1.00 22.33 C ATOM 736 CZ PHE A 46 -0.158 4.169 -0.815 1.00 62.31 C ATOM 0 H PHE A 46 -5.021 -0.293 0.122 1.00 24.31 H new ATOM 0 HA PHE A 46 -2.939 1.064 1.527 1.00 11.31 H new ATOM 0 HB2 PHE A 46 -3.466 0.773 -1.032 1.00 35.42 H new ATOM 0 HB3 PHE A 46 -4.477 2.187 -0.806 1.00 35.42 H new ATOM 0 HD1 PHE A 46 -3.476 4.370 -0.277 1.00 25.43 H new ATOM 0 HD2 PHE A 46 -1.046 0.923 -0.858 1.00 32.00 H new ATOM 0 HE1 PHE A 46 -1.497 5.806 -0.511 1.00 5.01 H new ATOM 0 HE2 PHE A 46 0.934 2.354 -1.090 1.00 22.33 H new ATOM 0 HZ PHE A 46 0.713 4.800 -0.917 1.00 62.31 H new ATOM 746 N ARG A 47 -5.988 2.297 1.602 1.00 75.31 N ATOM 747 CA ARG A 47 -6.890 3.156 2.363 1.00 55.24 C ATOM 748 C ARG A 47 -6.696 2.937 3.860 1.00 54.52 C ATOM 749 O ARG A 47 -6.472 3.882 4.617 1.00 54.50 O ATOM 750 CB ARG A 47 -8.347 2.840 1.994 1.00 73.33 C ATOM 751 CG ARG A 47 -9.352 3.263 3.053 1.00 60.54 C ATOM 752 CD ARG A 47 -10.540 2.314 3.104 1.00 71.44 C ATOM 753 NE ARG A 47 -11.333 2.513 4.314 1.00 34.22 N ATOM 754 CZ ARG A 47 -12.306 1.695 4.721 1.00 42.33 C ATOM 755 NH1 ARG A 47 -12.576 0.579 4.052 1.00 12.32 N ATOM 756 NH2 ARG A 47 -12.993 1.986 5.817 1.00 43.12 N ATOM 0 H ARG A 47 -6.462 1.689 0.934 1.00 75.31 H new ATOM 0 HA ARG A 47 -6.665 4.194 2.120 1.00 55.24 H new ATOM 0 HB2 ARG A 47 -8.591 3.338 1.055 1.00 73.33 H new ATOM 0 HB3 ARG A 47 -8.444 1.768 1.821 1.00 73.33 H new ATOM 0 HG2 ARG A 47 -8.865 3.291 4.028 1.00 60.54 H new ATOM 0 HG3 ARG A 47 -9.701 4.274 2.842 1.00 60.54 H new ATOM 0 HD2 ARG A 47 -11.168 2.468 2.227 1.00 71.44 H new ATOM 0 HD3 ARG A 47 -10.186 1.284 3.065 1.00 71.44 H new ATOM 0 HE ARG A 47 -11.130 3.332 4.887 1.00 34.22 H new ATOM 0 HH11 ARG A 47 -12.038 0.341 3.219 1.00 12.32 H new ATOM 0 HH12 ARG A 47 -13.322 -0.039 4.371 1.00 12.32 H new ATOM 0 HH21 ARG A 47 -12.777 2.832 6.345 1.00 43.12 H new ATOM 0 HH22 ARG A 47 -13.738 1.364 6.132 1.00 43.12 H new ATOM 770 N LYS A 48 -6.767 1.677 4.264 1.00 22.01 N ATOM 771 CA LYS A 48 -6.695 1.310 5.667 1.00 71.24 C ATOM 772 C LYS A 48 -5.321 1.641 6.230 1.00 2.35 C ATOM 773 O LYS A 48 -5.192 2.040 7.386 1.00 53.10 O ATOM 774 CB LYS A 48 -6.998 -0.178 5.828 1.00 23.41 C ATOM 775 CG LYS A 48 -7.689 -0.516 7.133 1.00 31.35 C ATOM 776 CD LYS A 48 -8.113 -1.972 7.176 1.00 42.15 C ATOM 777 CE LYS A 48 -9.123 -2.219 8.280 1.00 64.44 C ATOM 778 NZ LYS A 48 -10.374 -1.437 8.069 1.00 20.03 N ATOM 0 H LYS A 48 -6.876 0.885 3.630 1.00 22.01 H new ATOM 0 HA LYS A 48 -7.438 1.882 6.223 1.00 71.24 H new ATOM 0 HB2 LYS A 48 -7.625 -0.505 4.999 1.00 23.41 H new ATOM 0 HB3 LYS A 48 -6.066 -0.740 5.763 1.00 23.41 H new ATOM 0 HG2 LYS A 48 -7.018 -0.306 7.966 1.00 31.35 H new ATOM 0 HG3 LYS A 48 -8.563 0.123 7.259 1.00 31.35 H new ATOM 0 HD2 LYS A 48 -8.544 -2.256 6.216 1.00 42.15 H new ATOM 0 HD3 LYS A 48 -7.238 -2.603 7.332 1.00 42.15 H new ATOM 0 HE2 LYS A 48 -9.361 -3.282 8.324 1.00 64.44 H new ATOM 0 HE3 LYS A 48 -8.684 -1.951 9.241 1.00 64.44 H new ATOM 0 HZ1 LYS A 48 -11.168 -1.920 8.535 1.00 20.03 H new ATOM 0 HZ2 LYS A 48 -10.261 -0.486 8.474 1.00 20.03 H new ATOM 0 HZ3 LYS A 48 -10.567 -1.359 7.050 1.00 20.03 H new ATOM 792 N ALA A 49 -4.299 1.483 5.398 1.00 3.13 N ATOM 793 CA ALA A 49 -2.945 1.850 5.779 1.00 50.15 C ATOM 794 C ALA A 49 -2.867 3.336 6.089 1.00 65.01 C ATOM 795 O ALA A 49 -2.281 3.734 7.092 1.00 11.10 O ATOM 796 CB ALA A 49 -1.961 1.485 4.682 1.00 22.32 C ATOM 0 H ALA A 49 -4.384 1.103 4.455 1.00 3.13 H new ATOM 0 HA ALA A 49 -2.678 1.293 6.677 1.00 50.15 H new ATOM 0 HB1 ALA A 49 -0.954 1.768 4.988 1.00 22.32 H new ATOM 0 HB2 ALA A 49 -1.997 0.410 4.503 1.00 22.32 H new ATOM 0 HB3 ALA A 49 -2.224 2.014 3.766 1.00 22.32 H new