USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 260 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= -0.253 X(o=-0.25,f=-0.7) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= -0.139 K(o=-0.14,f=-0.73) USER MOD Single : A 19 THR OG1 : rot 24:sc= 0.666 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0461 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 43:sc= 0.985 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.14 K(o=-0.14,f=-2.3!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -159:sc= -0.157 (180deg=-0.652) USER MOD Single : A 34 TYR OH : rot 180:sc= -1.33 USER MOD ----------------------------------------------------------------- ATOM 8 N ASP A 2 0.688 0.746 -3.184 1.00 62.10 N ATOM 9 CA ASP A 2 -0.152 0.242 -4.264 1.00 71.35 C ATOM 10 C ASP A 2 0.684 -0.075 -5.500 1.00 35.32 C ATOM 11 O ASP A 2 1.649 0.626 -5.804 1.00 65.54 O ATOM 12 CB ASP A 2 -1.237 1.262 -4.614 1.00 63.04 C ATOM 13 CG ASP A 2 -1.841 1.910 -3.384 1.00 61.13 C ATOM 14 OD1 ASP A 2 -1.599 3.116 -3.168 1.00 34.22 O ATOM 15 OD2 ASP A 2 -2.556 1.211 -2.637 1.00 0.23 O1- ATOM 0 HA ASP A 2 -0.626 -0.678 -3.923 1.00 71.35 H new ATOM 0 HB2 ASP A 2 -0.812 2.034 -5.256 1.00 63.04 H new ATOM 0 HB3 ASP A 2 -2.024 0.769 -5.185 1.00 63.04 H new ATOM 20 N ILE A 3 0.307 -1.135 -6.206 1.00 65.02 N ATOM 21 CA ILE A 3 1.022 -1.544 -7.409 1.00 62.21 C ATOM 22 C ILE A 3 0.582 -0.724 -8.617 1.00 1.00 C ATOM 23 O ILE A 3 -0.604 -0.664 -8.943 1.00 25.10 O ATOM 24 CB ILE A 3 0.804 -3.039 -7.712 1.00 4.52 C ATOM 25 CG1 ILE A 3 1.262 -3.894 -6.529 1.00 45.41 C ATOM 26 CG2 ILE A 3 1.547 -3.436 -8.979 1.00 31.14 C ATOM 27 CD1 ILE A 3 0.181 -4.130 -5.499 1.00 33.10 C ATOM 0 H ILE A 3 -0.489 -1.726 -5.966 1.00 65.02 H new ATOM 0 HA ILE A 3 2.081 -1.369 -7.221 1.00 62.21 H new ATOM 0 HB ILE A 3 -0.261 -3.211 -7.869 1.00 4.52 H new ATOM 0 HG12 ILE A 3 1.614 -4.856 -6.901 1.00 45.41 H new ATOM 0 HG13 ILE A 3 2.111 -3.409 -6.048 1.00 45.41 H new ATOM 0 HG21 ILE A 3 1.384 -4.495 -9.180 1.00 31.14 H new ATOM 0 HG22 ILE A 3 1.177 -2.846 -9.818 1.00 31.14 H new ATOM 0 HG23 ILE A 3 2.613 -3.252 -8.848 1.00 31.14 H new ATOM 0 HD11 ILE A 3 0.577 -4.743 -4.690 1.00 33.10 H new ATOM 0 HD12 ILE A 3 -0.155 -3.174 -5.098 1.00 33.10 H new ATOM 0 HD13 ILE A 3 -0.660 -4.643 -5.965 1.00 33.10 H new ATOM 39 N LYS A 4 1.545 -0.092 -9.278 1.00 42.23 N ATOM 40 CA LYS A 4 1.260 0.724 -10.452 1.00 60.33 C ATOM 41 C LYS A 4 0.846 -0.148 -11.633 1.00 34.13 C ATOM 42 O LYS A 4 1.436 -1.201 -11.879 1.00 0.02 O ATOM 43 CB LYS A 4 2.486 1.560 -10.828 1.00 0.52 C ATOM 44 CG LYS A 4 2.292 2.395 -12.082 1.00 53.23 C ATOM 45 CD LYS A 4 3.538 3.196 -12.417 1.00 21.10 C ATOM 46 CE LYS A 4 3.577 3.577 -13.889 1.00 14.23 C ATOM 47 NZ LYS A 4 4.636 4.583 -14.174 1.00 54.30 N1+ ATOM 0 H LYS A 4 2.531 -0.129 -9.020 1.00 42.23 H new ATOM 0 HA LYS A 4 0.434 1.391 -10.207 1.00 60.33 H new ATOM 0 HB2 LYS A 4 2.734 2.220 -9.997 1.00 0.52 H new ATOM 0 HB3 LYS A 4 3.338 0.896 -10.972 1.00 0.52 H new ATOM 0 HG2 LYS A 4 2.042 1.743 -12.919 1.00 53.23 H new ATOM 0 HG3 LYS A 4 1.450 3.072 -11.942 1.00 53.23 H new ATOM 0 HD2 LYS A 4 3.567 4.098 -11.806 1.00 21.10 H new ATOM 0 HD3 LYS A 4 4.425 2.613 -12.167 1.00 21.10 H new ATOM 0 HE2 LYS A 4 3.752 2.685 -14.490 1.00 14.23 H new ATOM 0 HE3 LYS A 4 2.607 3.976 -14.186 1.00 14.23 H new ATOM 0 HZ1 LYS A 4 4.630 4.816 -15.188 1.00 54.30 H new ATOM 0 HZ2 LYS A 4 4.455 5.444 -13.620 1.00 54.30 H new ATOM 0 HZ3 LYS A 4 5.564 4.193 -13.914 1.00 54.30 H new ATOM 61 N CYS A 5 -0.172 0.297 -12.362 1.00 10.41 N ATOM 62 CA CYS A 5 -0.667 -0.441 -13.518 1.00 21.11 C ATOM 63 C CYS A 5 -1.595 0.427 -14.363 1.00 1.33 C ATOM 64 O CYS A 5 -1.810 1.600 -14.060 1.00 73.11 O ATOM 65 CB CYS A 5 -1.402 -1.705 -13.067 1.00 60.55 C ATOM 66 SG CYS A 5 -2.736 -1.398 -11.863 1.00 4.21 S ATOM 0 H CYS A 5 -0.671 1.166 -12.172 1.00 10.41 H new ATOM 0 HA CYS A 5 0.190 -0.726 -14.129 1.00 21.11 H new ATOM 0 HB2 CYS A 5 -1.823 -2.200 -13.942 1.00 60.55 H new ATOM 0 HB3 CYS A 5 -0.681 -2.394 -12.627 1.00 60.55 H new ATOM 71 N SER A 6 -2.142 -0.160 -15.423 1.00 42.24 N ATOM 72 CA SER A 6 -3.044 0.561 -16.313 1.00 61.44 C ATOM 73 C SER A 6 -4.381 -0.166 -16.436 1.00 32.03 C ATOM 74 O SER A 6 -5.442 0.426 -16.239 1.00 63.32 O ATOM 75 CB SER A 6 -2.409 0.722 -17.696 1.00 50.22 C ATOM 76 OG SER A 6 -2.857 1.909 -18.327 1.00 20.54 O ATOM 0 H SER A 6 -1.976 -1.132 -15.686 1.00 42.24 H new ATOM 0 HA SER A 6 -3.224 1.548 -15.887 1.00 61.44 H new ATOM 0 HB2 SER A 6 -1.323 0.744 -17.601 1.00 50.22 H new ATOM 0 HB3 SER A 6 -2.657 -0.139 -18.316 1.00 50.22 H new ATOM 0 HG SER A 6 -2.436 1.990 -19.208 1.00 20.54 H new ATOM 82 N GLY A 7 -4.320 -1.452 -16.763 1.00 64.14 N ATOM 83 CA GLY A 7 -5.531 -2.239 -16.908 1.00 33.31 C ATOM 84 C GLY A 7 -5.900 -2.974 -15.634 1.00 44.41 C ATOM 85 O GLY A 7 -5.257 -2.799 -14.599 1.00 64.33 O ATOM 0 H GLY A 7 -3.454 -1.964 -16.930 1.00 64.14 H new ATOM 0 HA2 GLY A 7 -6.353 -1.585 -17.198 1.00 33.31 H new ATOM 0 HA3 GLY A 7 -5.398 -2.960 -17.714 1.00 33.31 H new ATOM 89 N THR A 8 -6.940 -3.799 -15.709 1.00 13.31 N ATOM 90 CA THR A 8 -7.395 -4.561 -14.553 1.00 70.34 C ATOM 91 C THR A 8 -6.522 -5.789 -14.325 1.00 24.33 C ATOM 92 O THR A 8 -5.984 -5.985 -13.235 1.00 53.31 O ATOM 93 CB THR A 8 -8.859 -5.011 -14.717 1.00 51.14 C ATOM 94 OG1 THR A 8 -9.589 -4.036 -15.472 1.00 73.14 O ATOM 95 CG2 THR A 8 -9.521 -5.208 -13.362 1.00 22.01 C ATOM 0 H THR A 8 -7.483 -3.956 -16.558 1.00 13.31 H new ATOM 0 HA THR A 8 -7.320 -3.899 -13.690 1.00 70.34 H new ATOM 0 HB THR A 8 -8.865 -5.963 -15.248 1.00 51.14 H new ATOM 0 HG1 THR A 8 -10.518 -4.330 -15.574 1.00 73.14 H new ATOM 0 HG21 THR A 8 -10.554 -5.526 -13.504 1.00 22.01 H new ATOM 0 HG22 THR A 8 -8.981 -5.971 -12.801 1.00 22.01 H new ATOM 0 HG23 THR A 8 -9.503 -4.269 -12.808 1.00 22.01 H new ATOM 103 N ARG A 9 -6.383 -6.611 -15.359 1.00 63.03 N ATOM 104 CA ARG A 9 -5.574 -7.822 -15.270 1.00 35.22 C ATOM 105 C ARG A 9 -4.179 -7.505 -14.740 1.00 62.21 C ATOM 106 O ARG A 9 -3.643 -8.233 -13.904 1.00 12.24 O ATOM 107 CB ARG A 9 -5.470 -8.491 -16.641 1.00 50.11 C ATOM 108 CG ARG A 9 -4.925 -7.578 -17.727 1.00 54.31 C ATOM 109 CD ARG A 9 -5.199 -8.136 -19.115 1.00 31.23 C ATOM 110 NE ARG A 9 -6.478 -7.676 -19.648 1.00 53.25 N ATOM 111 CZ ARG A 9 -6.668 -6.467 -20.162 1.00 74.41 C ATOM 112 NH1 ARG A 9 -5.666 -5.600 -20.215 1.00 43.15 N1+ ATOM 113 NH2 ARG A 9 -7.862 -6.122 -20.628 1.00 42.11 N ATOM 0 H ARG A 9 -6.820 -6.461 -16.269 1.00 63.03 H new ATOM 0 HA ARG A 9 -6.061 -8.506 -14.575 1.00 35.22 H new ATOM 0 HB2 ARG A 9 -4.828 -9.368 -16.560 1.00 50.11 H new ATOM 0 HB3 ARG A 9 -6.457 -8.845 -16.938 1.00 50.11 H new ATOM 0 HG2 ARG A 9 -5.378 -6.591 -17.635 1.00 54.31 H new ATOM 0 HG3 ARG A 9 -3.851 -7.450 -17.591 1.00 54.31 H new ATOM 0 HD2 ARG A 9 -4.397 -7.838 -19.790 1.00 31.23 H new ATOM 0 HD3 ARG A 9 -5.194 -9.225 -19.075 1.00 31.23 H new ATOM 0 HE ARG A 9 -7.269 -8.319 -19.624 1.00 53.25 H new ATOM 0 HH11 ARG A 9 -4.746 -5.861 -19.860 1.00 43.15 H new ATOM 0 HH12 ARG A 9 -5.815 -4.672 -20.611 1.00 43.15 H new ATOM 0 HH21 ARG A 9 -8.635 -6.786 -20.591 1.00 42.11 H new ATOM 0 HH22 ARG A 9 -8.006 -5.193 -21.023 1.00 42.11 H new ATOM 127 N GLN A 10 -3.598 -6.416 -15.231 1.00 2.21 N ATOM 128 CA GLN A 10 -2.265 -6.004 -14.806 1.00 65.23 C ATOM 129 C GLN A 10 -2.173 -5.944 -13.284 1.00 0.55 C ATOM 130 O GLN A 10 -1.109 -6.174 -12.708 1.00 51.15 O ATOM 131 CB GLN A 10 -1.914 -4.640 -15.404 1.00 4.11 C ATOM 132 CG GLN A 10 -1.226 -4.727 -16.756 1.00 74.01 C ATOM 133 CD GLN A 10 0.134 -5.392 -16.678 1.00 42.22 C ATOM 134 OE1 GLN A 10 0.250 -6.611 -16.809 1.00 13.10 O ATOM 135 NE2 GLN A 10 1.172 -4.593 -16.461 1.00 2.11 N ATOM 0 H GLN A 10 -4.029 -5.803 -15.923 1.00 2.21 H new ATOM 0 HA GLN A 10 -1.551 -6.745 -15.166 1.00 65.23 H new ATOM 0 HB2 GLN A 10 -2.826 -4.052 -15.507 1.00 4.11 H new ATOM 0 HB3 GLN A 10 -1.266 -4.104 -14.710 1.00 4.11 H new ATOM 0 HG2 GLN A 10 -1.859 -5.284 -17.446 1.00 74.01 H new ATOM 0 HG3 GLN A 10 -1.112 -3.724 -17.167 1.00 74.01 H new ATOM 0 HE21 GLN A 10 1.030 -3.588 -16.359 1.00 2.11 H new ATOM 0 HE22 GLN A 10 2.112 -4.984 -16.397 1.00 2.11 H new ATOM 144 N CYS A 11 -3.293 -5.635 -12.640 1.00 12.13 N ATOM 145 CA CYS A 11 -3.339 -5.545 -11.186 1.00 65.14 C ATOM 146 C CYS A 11 -3.531 -6.923 -10.561 1.00 41.34 C ATOM 147 O CYS A 11 -2.946 -7.232 -9.524 1.00 2.11 O ATOM 148 CB CYS A 11 -4.470 -4.611 -10.748 1.00 10.03 C ATOM 149 SG CYS A 11 -4.675 -4.489 -8.942 1.00 1.12 S ATOM 0 H CYS A 11 -4.181 -5.443 -13.103 1.00 12.13 H new ATOM 0 HA CYS A 11 -2.388 -5.140 -10.842 1.00 65.14 H new ATOM 0 HB2 CYS A 11 -4.281 -3.615 -11.150 1.00 10.03 H new ATOM 0 HB3 CYS A 11 -5.405 -4.959 -11.187 1.00 10.03 H new ATOM 154 N TRP A 12 -4.355 -7.746 -11.200 1.00 72.32 N ATOM 155 CA TRP A 12 -4.624 -9.093 -10.707 1.00 3.31 C ATOM 156 C TRP A 12 -3.327 -9.867 -10.505 1.00 33.15 C ATOM 157 O TRP A 12 -3.179 -10.605 -9.531 1.00 61.15 O ATOM 158 CB TRP A 12 -5.534 -9.842 -11.682 1.00 71.44 C ATOM 159 CG TRP A 12 -6.879 -9.202 -11.850 1.00 61.14 C ATOM 160 CD1 TRP A 12 -7.359 -8.113 -11.179 1.00 73.05 C ATOM 161 CD2 TRP A 12 -7.918 -9.612 -12.746 1.00 41.42 C ATOM 162 NE1 TRP A 12 -8.632 -7.823 -11.604 1.00 4.11 N ATOM 163 CE2 TRP A 12 -8.999 -8.726 -12.565 1.00 35.24 C ATOM 164 CE3 TRP A 12 -8.039 -10.640 -13.685 1.00 40.33 C ATOM 165 CZ2 TRP A 12 -10.183 -8.841 -13.288 1.00 42.32 C ATOM 166 CZ3 TRP A 12 -9.215 -10.752 -14.401 1.00 31.34 C ATOM 167 CH2 TRP A 12 -10.274 -9.857 -14.200 1.00 44.03 C ATOM 0 H TRP A 12 -4.848 -7.505 -12.060 1.00 72.32 H new ATOM 0 HA TRP A 12 -5.127 -9.008 -9.744 1.00 3.31 H new ATOM 0 HB2 TRP A 12 -5.044 -9.901 -12.654 1.00 71.44 H new ATOM 0 HB3 TRP A 12 -5.668 -10.865 -11.330 1.00 71.44 H new ATOM 0 HD1 TRP A 12 -6.817 -7.561 -10.425 1.00 73.05 H new ATOM 0 HE1 TRP A 12 -9.211 -7.058 -11.259 1.00 4.11 H new ATOM 0 HE3 TRP A 12 -7.228 -11.334 -13.848 1.00 40.33 H new ATOM 0 HZ2 TRP A 12 -11.001 -8.153 -13.135 1.00 42.32 H new ATOM 0 HZ3 TRP A 12 -9.320 -11.543 -15.128 1.00 31.34 H new ATOM 0 HH2 TRP A 12 -11.180 -9.971 -14.776 1.00 44.03 H new ATOM 178 N GLY A 13 -2.389 -9.695 -11.431 1.00 71.22 N ATOM 179 CA GLY A 13 -1.116 -10.386 -11.335 1.00 42.02 C ATOM 180 C GLY A 13 -0.468 -10.222 -9.974 1.00 40.21 C ATOM 181 O GLY A 13 -0.337 -11.175 -9.206 1.00 54.21 O ATOM 0 H GLY A 13 -2.488 -9.090 -12.246 1.00 71.22 H new ATOM 0 HA2 GLY A 13 -1.266 -11.447 -11.537 1.00 42.02 H new ATOM 0 HA3 GLY A 13 -0.442 -10.007 -12.103 1.00 42.02 H new ATOM 185 N PRO A 14 -0.047 -8.987 -9.660 1.00 4.43 N ATOM 186 CA PRO A 14 0.598 -8.672 -8.383 1.00 22.31 C ATOM 187 C PRO A 14 -0.372 -8.746 -7.209 1.00 31.34 C ATOM 188 O PRO A 14 0.032 -8.987 -6.071 1.00 32.04 O ATOM 189 CB PRO A 14 1.092 -7.236 -8.580 1.00 13.02 C ATOM 190 CG PRO A 14 0.188 -6.664 -9.616 1.00 33.44 C ATOM 191 CD PRO A 14 -0.171 -7.804 -10.529 1.00 22.03 C ATOM 0 HA PRO A 14 1.390 -9.380 -8.141 1.00 22.31 H new ATOM 0 HB2 PRO A 14 1.039 -6.668 -7.651 1.00 13.02 H new ATOM 0 HB3 PRO A 14 2.132 -7.216 -8.907 1.00 13.02 H new ATOM 0 HG2 PRO A 14 -0.704 -6.233 -9.161 1.00 33.44 H new ATOM 0 HG3 PRO A 14 0.683 -5.864 -10.167 1.00 33.44 H new ATOM 0 HD2 PRO A 14 -1.181 -7.700 -10.924 1.00 22.03 H new ATOM 0 HD3 PRO A 14 0.502 -7.861 -11.385 1.00 22.03 H new ATOM 199 N CYS A 15 -1.653 -8.537 -7.492 1.00 62.23 N ATOM 200 CA CYS A 15 -2.681 -8.580 -6.460 1.00 3.44 C ATOM 201 C CYS A 15 -2.836 -9.994 -5.905 1.00 30.12 C ATOM 202 O CYS A 15 -3.146 -10.180 -4.728 1.00 73.25 O ATOM 203 CB CYS A 15 -4.018 -8.092 -7.022 1.00 74.34 C ATOM 204 SG CYS A 15 -5.356 -8.005 -5.788 1.00 62.22 S ATOM 0 H CYS A 15 -2.004 -8.336 -8.428 1.00 62.23 H new ATOM 0 HA CYS A 15 -2.373 -7.921 -5.648 1.00 3.44 H new ATOM 0 HB2 CYS A 15 -3.877 -7.104 -7.460 1.00 74.34 H new ATOM 0 HB3 CYS A 15 -4.325 -8.757 -7.829 1.00 74.34 H new ATOM 209 N LYS A 16 -2.617 -10.987 -6.760 1.00 64.42 N ATOM 210 CA LYS A 16 -2.730 -12.383 -6.358 1.00 3.12 C ATOM 211 C LYS A 16 -1.559 -12.789 -5.469 1.00 25.42 C ATOM 212 O LYS A 16 -1.733 -13.510 -4.485 1.00 50.24 O ATOM 213 CB LYS A 16 -2.786 -13.288 -7.590 1.00 71.40 C ATOM 214 CG LYS A 16 -3.774 -14.434 -7.458 1.00 31.03 C ATOM 215 CD LYS A 16 -3.259 -15.509 -6.516 1.00 10.24 C ATOM 216 CE LYS A 16 -2.018 -16.190 -7.074 1.00 12.14 C ATOM 217 NZ LYS A 16 -1.652 -17.405 -6.292 1.00 44.01 N1+ ATOM 0 H LYS A 16 -2.360 -10.850 -7.737 1.00 64.42 H new ATOM 0 HA LYS A 16 -3.653 -12.497 -5.789 1.00 3.12 H new ATOM 0 HB2 LYS A 16 -3.053 -12.688 -8.460 1.00 71.40 H new ATOM 0 HB3 LYS A 16 -1.792 -13.696 -7.777 1.00 71.40 H new ATOM 0 HG2 LYS A 16 -4.727 -14.053 -7.091 1.00 31.03 H new ATOM 0 HG3 LYS A 16 -3.961 -14.869 -8.440 1.00 31.03 H new ATOM 0 HD2 LYS A 16 -3.028 -15.066 -5.548 1.00 10.24 H new ATOM 0 HD3 LYS A 16 -4.039 -16.252 -6.348 1.00 10.24 H new ATOM 0 HE2 LYS A 16 -2.192 -16.466 -8.114 1.00 12.14 H new ATOM 0 HE3 LYS A 16 -1.184 -15.488 -7.066 1.00 12.14 H new ATOM 0 HZ1 LYS A 16 -0.802 -17.840 -6.704 1.00 44.01 H new ATOM 0 HZ2 LYS A 16 -1.461 -17.138 -5.305 1.00 44.01 H new ATOM 0 HZ3 LYS A 16 -2.438 -18.086 -6.321 1.00 44.01 H new ATOM 231 N LYS A 17 -0.365 -12.321 -5.820 1.00 20.43 N ATOM 232 CA LYS A 17 0.834 -12.633 -5.052 1.00 52.42 C ATOM 233 C LYS A 17 0.683 -12.189 -3.601 1.00 3.52 C ATOM 234 O LYS A 17 1.192 -12.838 -2.688 1.00 41.22 O ATOM 235 CB LYS A 17 2.055 -11.957 -5.680 1.00 61.20 C ATOM 236 CG LYS A 17 3.367 -12.653 -5.361 1.00 31.15 C ATOM 237 CD LYS A 17 3.577 -13.876 -6.238 1.00 5.45 C ATOM 238 CE LYS A 17 4.214 -13.505 -7.569 1.00 32.53 C ATOM 239 NZ LYS A 17 4.597 -14.710 -8.355 1.00 63.43 N1+ ATOM 0 H LYS A 17 -0.203 -11.724 -6.631 1.00 20.43 H new ATOM 0 HA LYS A 17 0.975 -13.714 -5.068 1.00 52.42 H new ATOM 0 HB2 LYS A 17 1.925 -11.923 -6.762 1.00 61.20 H new ATOM 0 HB3 LYS A 17 2.107 -10.925 -5.333 1.00 61.20 H new ATOM 0 HG2 LYS A 17 4.193 -11.956 -5.503 1.00 31.15 H new ATOM 0 HG3 LYS A 17 3.377 -12.950 -4.312 1.00 31.15 H new ATOM 0 HD2 LYS A 17 4.211 -14.594 -5.717 1.00 5.45 H new ATOM 0 HD3 LYS A 17 2.620 -14.366 -6.416 1.00 5.45 H new ATOM 0 HE2 LYS A 17 3.517 -12.899 -8.149 1.00 32.53 H new ATOM 0 HE3 LYS A 17 5.097 -12.892 -7.391 1.00 32.53 H new ATOM 0 HZ1 LYS A 17 5.027 -14.415 -9.255 1.00 63.43 H new ATOM 0 HZ2 LYS A 17 5.281 -15.275 -7.813 1.00 63.43 H new ATOM 0 HZ3 LYS A 17 3.750 -15.282 -8.547 1.00 63.43 H new ATOM 253 N GLN A 18 -0.020 -11.080 -3.397 1.00 3.42 N ATOM 254 CA GLN A 18 -0.238 -10.550 -2.056 1.00 74.11 C ATOM 255 C GLN A 18 -1.524 -11.106 -1.453 1.00 31.40 C ATOM 256 O GLN A 18 -1.550 -11.524 -0.295 1.00 41.21 O ATOM 257 CB GLN A 18 -0.296 -9.022 -2.091 1.00 50.14 C ATOM 258 CG GLN A 18 1.070 -8.358 -2.004 1.00 1.24 C ATOM 259 CD GLN A 18 0.979 -6.872 -1.723 1.00 33.51 C ATOM 260 OE1 GLN A 18 0.877 -6.060 -2.644 1.00 40.45 O ATOM 261 NE2 GLN A 18 1.016 -6.506 -0.448 1.00 65.50 N ATOM 0 H GLN A 18 -0.448 -10.531 -4.143 1.00 3.42 H new ATOM 0 HA GLN A 18 0.599 -10.860 -1.430 1.00 74.11 H new ATOM 0 HB2 GLN A 18 -0.786 -8.706 -3.012 1.00 50.14 H new ATOM 0 HB3 GLN A 18 -0.914 -8.671 -1.265 1.00 50.14 H new ATOM 0 HG2 GLN A 18 1.653 -8.837 -1.218 1.00 1.24 H new ATOM 0 HG3 GLN A 18 1.606 -8.515 -2.940 1.00 1.24 H new ATOM 0 HE21 GLN A 18 1.101 -7.212 0.283 1.00 65.50 H new ATOM 0 HE22 GLN A 18 0.959 -5.518 -0.199 1.00 65.50 H new ATOM 270 N THR A 19 -2.591 -11.108 -2.247 1.00 31.11 N ATOM 271 CA THR A 19 -3.881 -11.610 -1.792 1.00 55.23 C ATOM 272 C THR A 19 -4.548 -12.463 -2.864 1.00 11.43 C ATOM 273 O THR A 19 -4.804 -11.995 -3.975 1.00 51.24 O ATOM 274 CB THR A 19 -4.828 -10.458 -1.405 1.00 50.44 C ATOM 275 OG1 THR A 19 -5.165 -9.691 -2.566 1.00 72.12 O ATOM 276 CG2 THR A 19 -4.185 -9.555 -0.363 1.00 74.11 C ATOM 0 H THR A 19 -2.586 -10.767 -3.208 1.00 31.11 H new ATOM 0 HA THR A 19 -3.689 -12.223 -0.912 1.00 55.23 H new ATOM 0 HB THR A 19 -5.734 -10.889 -0.979 1.00 50.44 H new ATOM 0 HG1 THR A 19 -5.055 -10.245 -3.367 1.00 72.12 H new ATOM 0 HG21 THR A 19 -4.873 -8.749 -0.106 1.00 74.11 H new ATOM 0 HG22 THR A 19 -3.956 -10.136 0.530 1.00 74.11 H new ATOM 0 HG23 THR A 19 -3.265 -9.132 -0.766 1.00 74.11 H new ATOM 284 N THR A 20 -4.830 -13.718 -2.526 1.00 61.13 N ATOM 285 CA THR A 20 -5.467 -14.637 -3.460 1.00 1.13 C ATOM 286 C THR A 20 -6.624 -13.964 -4.190 1.00 5.33 C ATOM 287 O THR A 20 -6.872 -14.236 -5.365 1.00 5.34 O ATOM 288 CB THR A 20 -5.991 -15.895 -2.742 1.00 61.25 C ATOM 289 OG1 THR A 20 -6.863 -15.519 -1.669 1.00 10.11 O ATOM 290 CG2 THR A 20 -4.839 -16.726 -2.198 1.00 3.31 C ATOM 0 H THR A 20 -4.627 -14.121 -1.611 1.00 61.13 H new ATOM 0 HA THR A 20 -4.706 -14.931 -4.183 1.00 1.13 H new ATOM 0 HB THR A 20 -6.543 -16.496 -3.465 1.00 61.25 H new ATOM 0 HG1 THR A 20 -7.193 -16.324 -1.219 1.00 10.11 H new ATOM 0 HG21 THR A 20 -5.233 -17.609 -1.695 1.00 3.31 H new ATOM 0 HG22 THR A 20 -4.193 -17.034 -3.020 1.00 3.31 H new ATOM 0 HG23 THR A 20 -4.264 -16.131 -1.488 1.00 3.31 H new ATOM 298 N CYS A 21 -7.328 -13.083 -3.488 1.00 64.14 N ATOM 299 CA CYS A 21 -8.460 -12.370 -4.070 1.00 5.11 C ATOM 300 C CYS A 21 -7.988 -11.350 -5.101 1.00 40.40 C ATOM 301 O CYS A 21 -7.649 -10.216 -4.761 1.00 21.12 O ATOM 302 CB CYS A 21 -9.264 -11.667 -2.973 1.00 1.52 C ATOM 303 SG CYS A 21 -10.304 -12.788 -1.982 1.00 50.33 S ATOM 0 H CYS A 21 -7.135 -12.845 -2.515 1.00 64.14 H new ATOM 0 HA CYS A 21 -9.098 -13.098 -4.571 1.00 5.11 H new ATOM 0 HB2 CYS A 21 -8.574 -11.146 -2.309 1.00 1.52 H new ATOM 0 HB3 CYS A 21 -9.899 -10.909 -3.431 1.00 1.52 H new ATOM 308 N THR A 22 -7.966 -11.761 -6.365 1.00 14.00 N ATOM 309 CA THR A 22 -7.535 -10.884 -7.447 1.00 51.41 C ATOM 310 C THR A 22 -8.509 -9.728 -7.639 1.00 53.53 C ATOM 311 O THR A 22 -8.145 -8.681 -8.174 1.00 3.31 O ATOM 312 CB THR A 22 -7.403 -11.655 -8.775 1.00 73.14 C ATOM 313 OG1 THR A 22 -8.389 -12.692 -8.840 1.00 3.21 O ATOM 314 CG2 THR A 22 -6.014 -12.258 -8.914 1.00 14.31 C ATOM 0 H THR A 22 -8.242 -12.696 -6.665 1.00 14.00 H new ATOM 0 HA THR A 22 -6.559 -10.490 -7.165 1.00 51.41 H new ATOM 0 HB THR A 22 -7.561 -10.954 -9.594 1.00 73.14 H new ATOM 0 HG1 THR A 22 -8.299 -13.176 -9.687 1.00 3.21 H new ATOM 0 HG21 THR A 22 -5.944 -12.797 -9.859 1.00 14.31 H new ATOM 0 HG22 THR A 22 -5.269 -11.463 -8.894 1.00 14.31 H new ATOM 0 HG23 THR A 22 -5.832 -12.947 -8.089 1.00 14.31 H new ATOM 322 N ASN A 23 -9.747 -9.923 -7.197 1.00 53.41 N ATOM 323 CA ASN A 23 -10.774 -8.894 -7.320 1.00 34.21 C ATOM 324 C ASN A 23 -10.250 -7.544 -6.840 1.00 20.55 C ATOM 325 O ASN A 23 -10.116 -7.309 -5.639 1.00 5.23 O ATOM 326 CB ASN A 23 -12.016 -9.286 -6.518 1.00 61.22 C ATOM 327 CG ASN A 23 -13.278 -8.636 -7.053 1.00 4.53 C ATOM 328 OD1 ASN A 23 -13.750 -8.971 -8.139 1.00 12.23 O ATOM 329 ND2 ASN A 23 -13.829 -7.699 -6.291 1.00 73.14 N ATOM 0 H ASN A 23 -10.064 -10.784 -6.751 1.00 53.41 H new ATOM 0 HA ASN A 23 -11.042 -8.807 -8.373 1.00 34.21 H new ATOM 0 HB2 ASN A 23 -12.132 -10.370 -6.539 1.00 61.22 H new ATOM 0 HB3 ASN A 23 -11.877 -9.000 -5.475 1.00 61.22 H new ATOM 0 HD21 ASN A 23 -14.678 -7.225 -6.599 1.00 73.14 H new ATOM 0 HD22 ASN A 23 -13.403 -7.453 -5.397 1.00 73.14 H new ATOM 336 N SER A 24 -9.956 -6.659 -7.787 1.00 54.05 N ATOM 337 CA SER A 24 -9.445 -5.332 -7.463 1.00 34.31 C ATOM 338 C SER A 24 -9.830 -4.323 -8.540 1.00 44.51 C ATOM 339 O SER A 24 -10.424 -4.678 -9.557 1.00 53.52 O ATOM 340 CB SER A 24 -7.924 -5.373 -7.306 1.00 75.00 C ATOM 341 OG SER A 24 -7.425 -4.133 -6.835 1.00 22.34 O ATOM 0 H SER A 24 -10.063 -6.837 -8.786 1.00 54.05 H new ATOM 0 HA SER A 24 -9.892 -5.018 -6.520 1.00 34.31 H new ATOM 0 HB2 SER A 24 -7.648 -6.167 -6.611 1.00 75.00 H new ATOM 0 HB3 SER A 24 -7.463 -5.614 -8.264 1.00 75.00 H new ATOM 0 HG SER A 24 -8.010 -3.793 -6.126 1.00 22.34 H new ATOM 347 N LYS A 25 -9.485 -3.060 -8.308 1.00 3.11 N ATOM 348 CA LYS A 25 -9.792 -1.997 -9.257 1.00 42.00 C ATOM 349 C LYS A 25 -8.593 -1.072 -9.445 1.00 25.42 C ATOM 350 O LYS A 25 -8.142 -0.424 -8.500 1.00 61.41 O ATOM 351 CB LYS A 25 -11.001 -1.190 -8.778 1.00 42.44 C ATOM 352 CG LYS A 25 -12.331 -1.751 -9.249 1.00 20.30 C ATOM 353 CD LYS A 25 -12.730 -1.180 -10.600 1.00 61.22 C ATOM 354 CE LYS A 25 -13.950 -1.889 -11.167 1.00 34.25 C ATOM 355 NZ LYS A 25 -14.057 -1.718 -12.642 1.00 70.51 N1+ ATOM 0 H LYS A 25 -8.993 -2.749 -7.471 1.00 3.11 H new ATOM 0 HA LYS A 25 -10.027 -2.458 -10.216 1.00 42.00 H new ATOM 0 HB2 LYS A 25 -10.996 -1.156 -7.689 1.00 42.44 H new ATOM 0 HB3 LYS A 25 -10.904 -0.163 -9.130 1.00 42.44 H new ATOM 0 HG2 LYS A 25 -12.265 -2.837 -9.317 1.00 20.30 H new ATOM 0 HG3 LYS A 25 -13.103 -1.524 -8.514 1.00 20.30 H new ATOM 0 HD2 LYS A 25 -12.941 -0.116 -10.498 1.00 61.22 H new ATOM 0 HD3 LYS A 25 -11.897 -1.274 -11.296 1.00 61.22 H new ATOM 0 HE2 LYS A 25 -13.896 -2.951 -10.928 1.00 34.25 H new ATOM 0 HE3 LYS A 25 -14.850 -1.500 -10.690 1.00 34.25 H new ATOM 0 HZ1 LYS A 25 -14.901 -2.216 -12.989 1.00 70.51 H new ATOM 0 HZ2 LYS A 25 -14.134 -0.706 -12.869 1.00 70.51 H new ATOM 0 HZ3 LYS A 25 -13.210 -2.112 -13.099 1.00 70.51 H new ATOM 369 N CYS A 26 -8.082 -1.016 -10.670 1.00 32.25 N ATOM 370 CA CYS A 26 -6.936 -0.170 -10.983 1.00 41.13 C ATOM 371 C CYS A 26 -7.384 1.244 -11.337 1.00 2.13 C ATOM 372 O CYS A 26 -7.830 1.503 -12.455 1.00 2.40 O ATOM 373 CB CYS A 26 -6.135 -0.769 -12.142 1.00 14.14 C ATOM 374 SG CYS A 26 -4.371 -0.315 -12.138 1.00 22.13 S ATOM 0 H CYS A 26 -8.443 -1.547 -11.463 1.00 32.25 H new ATOM 0 HA CYS A 26 -6.301 -0.120 -10.099 1.00 41.13 H new ATOM 0 HB2 CYS A 26 -6.220 -1.855 -12.105 1.00 14.14 H new ATOM 0 HB3 CYS A 26 -6.580 -0.446 -13.083 1.00 14.14 H new ATOM 379 N MET A 27 -7.263 2.156 -10.377 1.00 14.44 N ATOM 380 CA MET A 27 -7.655 3.545 -10.588 1.00 2.23 C ATOM 381 C MET A 27 -6.502 4.489 -10.264 1.00 31.21 C ATOM 382 O MET A 27 -5.772 4.283 -9.295 1.00 4.41 O ATOM 383 CB MET A 27 -8.871 3.890 -9.727 1.00 42.02 C ATOM 384 CG MET A 27 -8.637 3.695 -8.238 1.00 64.14 C ATOM 385 SD MET A 27 -8.126 5.214 -7.411 1.00 13.43 S ATOM 386 CE MET A 27 -9.705 5.832 -6.833 1.00 12.31 C ATOM 0 H MET A 27 -6.897 1.958 -9.446 1.00 14.44 H new ATOM 0 HA MET A 27 -7.917 3.668 -11.639 1.00 2.23 H new ATOM 0 HB2 MET A 27 -9.152 4.927 -9.909 1.00 42.02 H new ATOM 0 HB3 MET A 27 -9.713 3.272 -10.038 1.00 42.02 H new ATOM 0 HG2 MET A 27 -9.552 3.324 -7.776 1.00 64.14 H new ATOM 0 HG3 MET A 27 -7.873 2.931 -8.091 1.00 64.14 H new ATOM 0 HE1 MET A 27 -9.555 6.771 -6.300 1.00 12.31 H new ATOM 0 HE2 MET A 27 -10.364 6.000 -7.685 1.00 12.31 H new ATOM 0 HE3 MET A 27 -10.158 5.102 -6.162 1.00 12.31 H new ATOM 396 N ASN A 28 -6.345 5.526 -11.081 1.00 52.54 N ATOM 397 CA ASN A 28 -5.280 6.502 -10.881 1.00 2.02 C ATOM 398 C ASN A 28 -3.910 5.834 -10.944 1.00 30.13 C ATOM 399 O ASN A 28 -2.988 6.214 -10.225 1.00 54.41 O ATOM 400 CB ASN A 28 -5.453 7.208 -9.535 1.00 14.20 C ATOM 401 CG ASN A 28 -4.863 8.605 -9.534 1.00 24.05 C ATOM 402 OD1 ASN A 28 -4.524 9.148 -10.585 1.00 41.04 O ATOM 403 ND2 ASN A 28 -4.738 9.194 -8.351 1.00 74.35 N ATOM 0 H ASN A 28 -6.942 5.712 -11.887 1.00 52.54 H new ATOM 0 HA ASN A 28 -5.342 7.239 -11.682 1.00 2.02 H new ATOM 0 HB2 ASN A 28 -6.514 7.265 -9.291 1.00 14.20 H new ATOM 0 HB3 ASN A 28 -4.978 6.615 -8.753 1.00 14.20 H new ATOM 0 HD21 ASN A 28 -4.348 10.134 -8.288 1.00 74.35 H new ATOM 0 HD22 ASN A 28 -5.032 8.706 -7.505 1.00 74.35 H new ATOM 410 N GLY A 29 -3.785 4.834 -11.813 1.00 74.33 N ATOM 411 CA GLY A 29 -2.524 4.128 -11.955 1.00 71.42 C ATOM 412 C GLY A 29 -2.087 3.458 -10.668 1.00 42.04 C ATOM 413 O GLY A 29 -0.895 3.242 -10.446 1.00 24.02 O ATOM 0 H GLY A 29 -4.534 4.501 -12.420 1.00 74.33 H new ATOM 0 HA2 GLY A 29 -2.618 3.376 -12.739 1.00 71.42 H new ATOM 0 HA3 GLY A 29 -1.753 4.828 -12.276 1.00 71.42 H new ATOM 417 N LYS A 30 -3.051 3.130 -9.816 1.00 63.53 N ATOM 418 CA LYS A 30 -2.761 2.481 -8.543 1.00 43.44 C ATOM 419 C LYS A 30 -3.603 1.221 -8.370 1.00 71.13 C ATOM 420 O LYS A 30 -4.754 1.168 -8.800 1.00 11.40 O ATOM 421 CB LYS A 30 -3.023 3.445 -7.384 1.00 33.24 C ATOM 422 CG LYS A 30 -2.421 4.824 -7.593 1.00 74.01 C ATOM 423 CD LYS A 30 -1.991 5.450 -6.277 1.00 25.24 C ATOM 424 CE LYS A 30 -0.921 6.511 -6.487 1.00 11.40 C ATOM 425 NZ LYS A 30 -0.719 7.344 -5.269 1.00 10.43 N1+ ATOM 0 H LYS A 30 -4.042 3.303 -9.984 1.00 63.53 H new ATOM 0 HA LYS A 30 -1.709 2.197 -8.540 1.00 43.44 H new ATOM 0 HB2 LYS A 30 -4.099 3.545 -7.242 1.00 33.24 H new ATOM 0 HB3 LYS A 30 -2.619 3.016 -6.467 1.00 33.24 H new ATOM 0 HG2 LYS A 30 -1.562 4.750 -8.260 1.00 74.01 H new ATOM 0 HG3 LYS A 30 -3.150 5.470 -8.083 1.00 74.01 H new ATOM 0 HD2 LYS A 30 -2.856 5.896 -5.786 1.00 25.24 H new ATOM 0 HD3 LYS A 30 -1.611 4.675 -5.611 1.00 25.24 H new ATOM 0 HE2 LYS A 30 0.019 6.030 -6.758 1.00 11.40 H new ATOM 0 HE3 LYS A 30 -1.204 7.152 -7.322 1.00 11.40 H new ATOM 0 HZ1 LYS A 30 0.018 8.055 -5.453 1.00 10.43 H new ATOM 0 HZ2 LYS A 30 -1.609 7.823 -5.025 1.00 10.43 H new ATOM 0 HZ3 LYS A 30 -0.424 6.737 -4.478 1.00 10.43 H new ATOM 439 N CYS A 31 -3.020 0.208 -7.736 1.00 43.43 N ATOM 440 CA CYS A 31 -3.717 -1.051 -7.504 1.00 4.11 C ATOM 441 C CYS A 31 -4.135 -1.181 -6.043 1.00 40.43 C ATOM 442 O CYS A 31 -3.293 -1.227 -5.146 1.00 21.25 O ATOM 443 CB CYS A 31 -2.825 -2.231 -7.898 1.00 55.25 C ATOM 444 SG CYS A 31 -3.515 -3.861 -7.467 1.00 65.24 S ATOM 0 H CYS A 31 -2.067 0.235 -7.374 1.00 43.43 H new ATOM 0 HA CYS A 31 -4.615 -1.060 -8.122 1.00 4.11 H new ATOM 0 HB2 CYS A 31 -2.648 -2.196 -8.973 1.00 55.25 H new ATOM 0 HB3 CYS A 31 -1.856 -2.118 -7.412 1.00 55.25 H new ATOM 449 N LYS A 32 -5.442 -1.239 -5.810 1.00 74.21 N ATOM 450 CA LYS A 32 -5.974 -1.365 -4.458 1.00 53.14 C ATOM 451 C LYS A 32 -6.715 -2.687 -4.286 1.00 52.43 C ATOM 452 O LYS A 32 -7.885 -2.807 -4.648 1.00 3.45 O ATOM 453 CB LYS A 32 -6.914 -0.198 -4.147 1.00 62.41 C ATOM 454 CG LYS A 32 -7.699 -0.375 -2.859 1.00 24.11 C ATOM 455 CD LYS A 32 -6.778 -0.604 -1.673 1.00 63.34 C ATOM 456 CE LYS A 32 -7.538 -0.541 -0.356 1.00 71.20 C ATOM 457 NZ LYS A 32 -8.248 0.757 -0.187 1.00 24.04 N1+ ATOM 0 H LYS A 32 -6.153 -1.201 -6.541 1.00 74.21 H new ATOM 0 HA LYS A 32 -5.136 -1.345 -3.761 1.00 53.14 H new ATOM 0 HB2 LYS A 32 -6.330 0.720 -4.083 1.00 62.41 H new ATOM 0 HB3 LYS A 32 -7.613 -0.075 -4.974 1.00 62.41 H new ATOM 0 HG2 LYS A 32 -8.311 0.509 -2.680 1.00 24.11 H new ATOM 0 HG3 LYS A 32 -8.381 -1.220 -2.960 1.00 24.11 H new ATOM 0 HD2 LYS A 32 -6.294 -1.576 -1.769 1.00 63.34 H new ATOM 0 HD3 LYS A 32 -5.988 0.147 -1.674 1.00 63.34 H new ATOM 0 HE2 LYS A 32 -8.259 -1.357 -0.313 1.00 71.20 H new ATOM 0 HE3 LYS A 32 -6.843 -0.685 0.471 1.00 71.20 H new ATOM 0 HZ1 LYS A 32 -8.447 0.915 0.821 1.00 24.04 H new ATOM 0 HZ2 LYS A 32 -7.651 1.529 -0.547 1.00 24.04 H new ATOM 0 HZ3 LYS A 32 -9.143 0.735 -0.717 1.00 24.04 H new ATOM 471 N CYS A 33 -6.025 -3.679 -3.732 1.00 32.12 N ATOM 472 CA CYS A 33 -6.617 -4.992 -3.510 1.00 63.03 C ATOM 473 C CYS A 33 -7.800 -4.902 -2.550 1.00 61.42 C ATOM 474 O CYS A 33 -7.703 -4.293 -1.484 1.00 15.41 O ATOM 475 CB CYS A 33 -5.570 -5.960 -2.955 1.00 75.43 C ATOM 476 SG CYS A 33 -4.623 -6.844 -4.236 1.00 63.24 S ATOM 0 H CYS A 33 -5.055 -3.598 -3.429 1.00 32.12 H new ATOM 0 HA CYS A 33 -6.977 -5.366 -4.469 1.00 63.03 H new ATOM 0 HB2 CYS A 33 -4.876 -5.405 -2.323 1.00 75.43 H new ATOM 0 HB3 CYS A 33 -6.068 -6.690 -2.317 1.00 75.43 H new ATOM 481 N TYR A 34 -8.916 -5.510 -2.936 1.00 11.34 N ATOM 482 CA TYR A 34 -10.118 -5.496 -2.111 1.00 13.21 C ATOM 483 C TYR A 34 -10.032 -6.543 -1.005 1.00 65.13 C ATOM 484 O TYR A 34 -10.515 -6.329 0.107 1.00 3.32 O ATOM 485 CB TYR A 34 -11.356 -5.750 -2.973 1.00 53.31 C ATOM 486 CG TYR A 34 -11.737 -4.577 -3.847 1.00 31.41 C ATOM 487 CD1 TYR A 34 -12.091 -4.762 -5.177 1.00 74.15 C ATOM 488 CD2 TYR A 34 -11.741 -3.282 -3.343 1.00 73.21 C ATOM 489 CE1 TYR A 34 -12.439 -3.693 -5.981 1.00 23.02 C ATOM 490 CE2 TYR A 34 -12.089 -2.207 -4.138 1.00 71.21 C ATOM 491 CZ TYR A 34 -12.437 -2.417 -5.456 1.00 70.55 C ATOM 492 OH TYR A 34 -12.782 -1.349 -6.251 1.00 44.45 O ATOM 0 H TYR A 34 -9.013 -6.019 -3.815 1.00 11.34 H new ATOM 0 HA TYR A 34 -10.200 -4.512 -1.649 1.00 13.21 H new ATOM 0 HB2 TYR A 34 -11.176 -6.620 -3.605 1.00 53.31 H new ATOM 0 HB3 TYR A 34 -12.196 -5.996 -2.324 1.00 53.31 H new ATOM 0 HD1 TYR A 34 -12.094 -5.760 -5.591 1.00 74.15 H new ATOM 0 HD2 TYR A 34 -11.467 -3.113 -2.312 1.00 73.21 H new ATOM 0 HE1 TYR A 34 -12.711 -3.855 -7.014 1.00 23.02 H new ATOM 0 HE2 TYR A 34 -12.089 -1.207 -3.729 1.00 71.21 H new ATOM 0 HH TYR A 34 -12.730 -0.522 -5.728 1.00 44.45 H new ATOM 502 N GLY A 35 -9.412 -7.677 -1.318 1.00 60.11 N ATOM 503 CA GLY A 35 -9.273 -8.740 -0.340 1.00 31.44 C ATOM 504 C GLY A 35 -10.536 -9.566 -0.197 1.00 22.31 C ATOM 505 O GLY A 35 -11.552 -9.274 -0.830 1.00 24.14 O ATOM 0 H GLY A 35 -9.004 -7.878 -2.231 1.00 60.11 H new ATOM 0 HA2 GLY A 35 -8.448 -9.391 -0.630 1.00 31.44 H new ATOM 0 HA3 GLY A 35 -9.014 -8.308 0.627 1.00 31.44 H new ATOM 509 N CYS A 36 -10.474 -10.599 0.635 1.00 75.53 N ATOM 510 CA CYS A 36 -11.621 -11.472 0.858 1.00 65.11 C ATOM 511 C CYS A 36 -12.467 -10.970 2.025 1.00 41.33 C ATOM 512 O CYS A 36 -11.974 -10.814 3.143 1.00 10.24 O ATOM 513 CB CYS A 36 -11.154 -12.903 1.131 1.00 42.43 C ATOM 514 SG CYS A 36 -10.066 -13.589 -0.159 1.00 34.34 S ATOM 0 H CYS A 36 -9.641 -10.853 1.167 1.00 75.53 H new ATOM 0 HA CYS A 36 -12.234 -11.463 -0.043 1.00 65.11 H new ATOM 0 HB2 CYS A 36 -10.628 -12.926 2.085 1.00 42.43 H new ATOM 0 HB3 CYS A 36 -12.028 -13.546 1.233 1.00 42.43 H new ATOM 519 N VAL A 37 -13.744 -10.717 1.758 1.00 53.23 N ATOM 520 CA VAL A 37 -14.660 -10.235 2.784 1.00 44.41 C ATOM 521 C VAL A 37 -15.971 -11.011 2.760 1.00 14.31 C ATOM 522 O VAL A 37 -16.559 -11.222 1.699 1.00 1.24 O ATOM 523 CB VAL A 37 -14.960 -8.734 2.608 1.00 11.13 C ATOM 524 CG1 VAL A 37 -13.697 -7.910 2.812 1.00 21.55 C ATOM 525 CG2 VAL A 37 -15.564 -8.470 1.238 1.00 35.32 C ATOM 0 H VAL A 37 -14.168 -10.838 0.838 1.00 53.23 H new ATOM 0 HA VAL A 37 -14.169 -10.390 3.745 1.00 44.41 H new ATOM 0 HB VAL A 37 -15.686 -8.434 3.364 1.00 11.13 H new ATOM 0 HG11 VAL A 37 -13.928 -6.852 2.684 1.00 21.55 H new ATOM 0 HG12 VAL A 37 -13.311 -8.078 3.818 1.00 21.55 H new ATOM 0 HG13 VAL A 37 -12.946 -8.209 2.081 1.00 21.55 H new ATOM 0 HG21 VAL A 37 -15.770 -7.405 1.130 1.00 35.32 H new ATOM 0 HG22 VAL A 37 -14.863 -8.784 0.465 1.00 35.32 H new ATOM 0 HG23 VAL A 37 -16.493 -9.031 1.136 1.00 35.32 H new