USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= -2.32 K(o=-2.1,f=-8.5!) USER MOD Set 1.2: A 29 THR OG1 : rot -83:sc= 0.239 USER MOD Single : A 11 SER OG : rot 19:sc= 0.634 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -103:sc= 0.273 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.128 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.501 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.222 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 1.989 -2.663 -1.769 1.00 62.11 N ATOM 9 CA SER A 11 2.492 -3.993 -2.093 1.00 35.24 C ATOM 10 C SER A 11 1.770 -4.565 -3.309 1.00 63.32 C ATOM 11 O SER A 11 1.698 -5.781 -3.486 1.00 73.41 O ATOM 12 CB SER A 11 2.320 -4.931 -0.896 1.00 60.21 C ATOM 13 OG SER A 11 2.288 -4.205 0.320 1.00 35.24 O ATOM 0 HA SER A 11 3.553 -3.907 -2.329 1.00 35.24 H new ATOM 0 HB2 SER A 11 1.398 -5.502 -1.007 1.00 60.21 H new ATOM 0 HB3 SER A 11 3.139 -5.650 -0.873 1.00 60.21 H new ATOM 0 HG SER A 11 2.080 -3.265 0.135 1.00 35.24 H new ATOM 19 N TRP A 12 1.239 -3.680 -4.144 1.00 52.20 N ATOM 20 CA TRP A 12 0.523 -4.096 -5.345 1.00 14.33 C ATOM 21 C TRP A 12 1.442 -4.075 -6.561 1.00 74.22 C ATOM 22 O TRP A 12 1.954 -3.024 -6.948 1.00 75.12 O ATOM 23 CB TRP A 12 -0.683 -3.185 -5.585 1.00 62.53 C ATOM 24 CG TRP A 12 -1.695 -3.236 -4.481 1.00 41.20 C ATOM 25 CD1 TRP A 12 -1.555 -2.737 -3.218 1.00 3.35 C ATOM 26 CD2 TRP A 12 -3.001 -3.819 -4.542 1.00 30.04 C ATOM 27 NE1 TRP A 12 -2.695 -2.975 -2.489 1.00 12.31 N ATOM 28 CE2 TRP A 12 -3.598 -3.636 -3.279 1.00 22.43 C ATOM 29 CE3 TRP A 12 -3.725 -4.476 -5.540 1.00 14.30 C ATOM 30 CZ2 TRP A 12 -4.883 -4.088 -2.991 1.00 22.44 C ATOM 31 CZ3 TRP A 12 -5.000 -4.924 -5.252 1.00 74.03 C ATOM 32 CH2 TRP A 12 -5.569 -4.728 -3.987 1.00 30.23 C ATOM 0 H TRP A 12 1.290 -2.670 -4.012 1.00 52.20 H new ATOM 0 HA TRP A 12 0.174 -5.118 -5.195 1.00 14.33 H new ATOM 0 HB2 TRP A 12 -0.336 -2.158 -5.703 1.00 62.53 H new ATOM 0 HB3 TRP A 12 -1.163 -3.469 -6.522 1.00 62.53 H new ATOM 0 HD1 TRP A 12 -0.677 -2.230 -2.846 1.00 3.35 H new ATOM 0 HE1 TRP A 12 -2.845 -2.704 -1.517 1.00 12.31 H new ATOM 0 HE3 TRP A 12 -3.296 -4.631 -6.519 1.00 14.30 H new ATOM 0 HZ2 TRP A 12 -5.323 -3.939 -2.016 1.00 22.44 H new ATOM 0 HZ3 TRP A 12 -5.568 -5.434 -6.016 1.00 74.03 H new ATOM 0 HH2 TRP A 12 -6.568 -5.089 -3.794 1.00 30.23 H new ATOM 43 N THR A 13 1.647 -5.243 -7.162 1.00 24.31 N ATOM 44 CA THR A 13 2.506 -5.359 -8.334 1.00 74.01 C ATOM 45 C THR A 13 1.686 -5.337 -9.620 1.00 25.15 C ATOM 46 O THR A 13 0.644 -5.984 -9.712 1.00 53.23 O ATOM 47 CB THR A 13 3.341 -6.653 -8.293 1.00 40.52 C ATOM 48 OG1 THR A 13 2.480 -7.794 -8.365 1.00 70.42 O ATOM 49 CG2 THR A 13 4.174 -6.719 -7.022 1.00 41.41 C ATOM 0 H THR A 13 1.230 -6.122 -6.856 1.00 24.31 H new ATOM 0 HA THR A 13 3.178 -4.501 -8.320 1.00 74.01 H new ATOM 0 HB THR A 13 4.014 -6.652 -9.150 1.00 40.52 H new ATOM 0 HG1 THR A 13 3.019 -8.612 -8.340 1.00 70.42 H new ATOM 0 HG21 THR A 13 4.755 -7.641 -7.015 1.00 41.41 H new ATOM 0 HG22 THR A 13 4.849 -5.864 -6.985 1.00 41.41 H new ATOM 0 HG23 THR A 13 3.515 -6.699 -6.154 1.00 41.41 H new ATOM 57 N GLU A 14 2.166 -4.590 -10.609 1.00 10.42 N ATOM 58 CA GLU A 14 1.476 -4.485 -11.889 1.00 43.53 C ATOM 59 C GLU A 14 1.955 -5.565 -12.855 1.00 51.43 C ATOM 60 O GLU A 14 3.077 -5.510 -13.359 1.00 42.41 O ATOM 61 CB GLU A 14 1.701 -3.101 -12.502 1.00 54.34 C ATOM 62 CG GLU A 14 0.487 -2.557 -13.238 1.00 65.24 C ATOM 63 CD GLU A 14 0.797 -1.297 -14.023 1.00 23.10 C ATOM 64 OE1 GLU A 14 1.950 -1.153 -14.482 1.00 72.44 O ATOM 65 OE2 GLU A 14 -0.112 -0.455 -14.177 1.00 63.13 O ATOM 0 H GLU A 14 3.029 -4.049 -10.549 1.00 10.42 H new ATOM 0 HA GLU A 14 0.410 -4.627 -11.711 1.00 43.53 H new ATOM 0 HB2 GLU A 14 1.979 -2.404 -11.712 1.00 54.34 H new ATOM 0 HB3 GLU A 14 2.542 -3.151 -13.193 1.00 54.34 H new ATOM 0 HG2 GLU A 14 0.107 -3.320 -13.918 1.00 65.24 H new ATOM 0 HG3 GLU A 14 -0.305 -2.347 -12.519 1.00 65.24 H new ATOM 72 N HIS A 15 1.096 -6.547 -13.109 1.00 14.44 N ATOM 73 CA HIS A 15 1.430 -7.640 -14.014 1.00 73.21 C ATOM 74 C HIS A 15 0.325 -7.848 -15.046 1.00 43.32 C ATOM 75 O HIS A 15 -0.846 -7.996 -14.697 1.00 21.32 O ATOM 76 CB HIS A 15 1.657 -8.931 -13.227 1.00 31.03 C ATOM 77 CG HIS A 15 3.092 -9.356 -13.175 1.00 61.31 C ATOM 78 ND1 HIS A 15 4.102 -8.543 -12.706 1.00 13.31 N ATOM 79 CD2 HIS A 15 3.684 -10.519 -13.536 1.00 5.34 C ATOM 80 CE1 HIS A 15 5.253 -9.186 -12.782 1.00 3.42 C ATOM 81 NE2 HIS A 15 5.028 -10.387 -13.282 1.00 34.24 N ATOM 0 H HIS A 15 0.163 -6.608 -12.701 1.00 14.44 H new ATOM 0 HA HIS A 15 2.349 -7.376 -14.538 1.00 73.21 H new ATOM 0 HB2 HIS A 15 1.289 -8.796 -12.210 1.00 31.03 H new ATOM 0 HB3 HIS A 15 1.066 -9.729 -13.676 1.00 31.03 H new ATOM 0 HD2 HIS A 15 3.192 -11.388 -13.947 1.00 5.34 H new ATOM 0 HE1 HIS A 15 6.215 -8.796 -12.485 1.00 3.42 H new ATOM 0 HE2 HIS A 15 5.737 -11.101 -13.452 1.00 34.24 H new ATOM 89 N LYS A 16 0.706 -7.856 -16.319 1.00 51.12 N ATOM 90 CA LYS A 16 -0.251 -8.045 -17.403 1.00 62.41 C ATOM 91 C LYS A 16 -0.253 -9.494 -17.880 1.00 22.31 C ATOM 92 O LYS A 16 0.801 -10.118 -18.004 1.00 60.30 O ATOM 93 CB LYS A 16 0.079 -7.113 -18.571 1.00 64.41 C ATOM 94 CG LYS A 16 1.536 -7.168 -19.000 1.00 14.54 C ATOM 95 CD LYS A 16 1.775 -6.361 -20.265 1.00 31.10 C ATOM 96 CE LYS A 16 1.515 -7.191 -21.513 1.00 21.54 C ATOM 97 NZ LYS A 16 2.030 -6.524 -22.740 1.00 53.12 N ATOM 0 H LYS A 16 1.671 -7.734 -16.625 1.00 51.12 H new ATOM 0 HA LYS A 16 -1.244 -7.804 -17.024 1.00 62.41 H new ATOM 0 HB2 LYS A 16 -0.552 -7.372 -19.421 1.00 64.41 H new ATOM 0 HB3 LYS A 16 -0.170 -6.090 -18.290 1.00 64.41 H new ATOM 0 HG2 LYS A 16 2.167 -6.785 -18.198 1.00 14.54 H new ATOM 0 HG3 LYS A 16 1.828 -8.205 -19.168 1.00 14.54 H new ATOM 0 HD2 LYS A 16 1.126 -5.485 -20.267 1.00 31.10 H new ATOM 0 HD3 LYS A 16 2.802 -5.996 -20.277 1.00 31.10 H new ATOM 0 HE2 LYS A 16 1.988 -8.167 -21.405 1.00 21.54 H new ATOM 0 HE3 LYS A 16 0.444 -7.365 -21.617 1.00 21.54 H new ATOM 0 HZ1 LYS A 16 1.833 -7.121 -23.568 1.00 53.12 H new ATOM 0 HZ2 LYS A 16 1.561 -5.603 -22.858 1.00 53.12 H new ATOM 0 HZ3 LYS A 16 3.056 -6.381 -22.652 1.00 53.12 H new ATOM 111 N SER A 17 -1.443 -10.023 -18.147 1.00 63.10 N ATOM 112 CA SER A 17 -1.581 -11.399 -18.608 1.00 74.42 C ATOM 113 C SER A 17 -0.890 -11.594 -19.954 1.00 40.43 C ATOM 114 O SER A 17 -0.582 -10.638 -20.666 1.00 42.34 O ATOM 115 CB SER A 17 -3.060 -11.775 -18.723 1.00 12.41 C ATOM 116 OG SER A 17 -3.348 -12.330 -19.994 1.00 53.14 O ATOM 0 H SER A 17 -2.325 -9.519 -18.052 1.00 63.10 H new ATOM 0 HA SER A 17 -1.103 -12.050 -17.876 1.00 74.42 H new ATOM 0 HB2 SER A 17 -3.318 -12.491 -17.943 1.00 12.41 H new ATOM 0 HB3 SER A 17 -3.677 -10.891 -18.561 1.00 12.41 H new ATOM 0 HG SER A 17 -3.799 -11.660 -20.549 1.00 53.14 H new ATOM 122 N PRO A 18 -0.640 -12.862 -20.312 1.00 44.34 N ATOM 123 CA PRO A 18 0.018 -13.213 -21.575 1.00 14.22 C ATOM 124 C PRO A 18 -0.870 -12.943 -22.785 1.00 60.00 C ATOM 125 O PRO A 18 -0.453 -13.135 -23.927 1.00 74.35 O ATOM 126 CB PRO A 18 0.284 -14.713 -21.431 1.00 30.22 C ATOM 127 CG PRO A 18 -0.746 -15.190 -20.466 1.00 11.11 C ATOM 128 CD PRO A 18 -0.979 -14.051 -19.513 1.00 13.44 C ATOM 0 HA PRO A 18 0.917 -12.621 -21.745 1.00 14.22 H new ATOM 0 HB2 PRO A 18 0.195 -15.224 -22.389 1.00 30.22 H new ATOM 0 HB3 PRO A 18 1.291 -14.903 -21.060 1.00 30.22 H new ATOM 0 HG2 PRO A 18 -1.667 -15.462 -20.981 1.00 11.11 H new ATOM 0 HG3 PRO A 18 -0.403 -16.078 -19.936 1.00 11.11 H new ATOM 0 HD2 PRO A 18 -2.012 -14.021 -19.167 1.00 13.44 H new ATOM 0 HD3 PRO A 18 -0.349 -14.133 -18.627 1.00 13.44 H new ATOM 136 N ASP A 19 -2.094 -12.497 -22.527 1.00 52.41 N ATOM 137 CA ASP A 19 -3.041 -12.199 -23.596 1.00 5.20 C ATOM 138 C ASP A 19 -3.161 -10.693 -23.811 1.00 61.43 C ATOM 139 O ASP A 19 -3.851 -10.240 -24.723 1.00 43.34 O ATOM 140 CB ASP A 19 -4.413 -12.791 -23.271 1.00 64.42 C ATOM 141 CG ASP A 19 -5.357 -12.749 -24.456 1.00 41.25 C ATOM 142 OD1 ASP A 19 -4.920 -13.089 -25.575 1.00 64.33 O ATOM 143 OD2 ASP A 19 -6.533 -12.374 -24.265 1.00 70.24 O ATOM 0 H ASP A 19 -2.454 -12.334 -21.587 1.00 52.41 H new ATOM 0 HA ASP A 19 -2.668 -12.651 -24.515 1.00 5.20 H new ATOM 0 HB2 ASP A 19 -4.292 -13.823 -22.943 1.00 64.42 H new ATOM 0 HB3 ASP A 19 -4.854 -12.242 -22.439 1.00 64.42 H new ATOM 148 N GLY A 20 -2.485 -9.923 -22.964 1.00 31.32 N ATOM 149 CA GLY A 20 -2.531 -8.477 -23.078 1.00 24.34 C ATOM 150 C GLY A 20 -3.566 -7.856 -22.162 1.00 13.04 C ATOM 151 O GLY A 20 -4.416 -7.085 -22.607 1.00 74.24 O ATOM 0 H GLY A 20 -1.906 -10.275 -22.201 1.00 31.32 H new ATOM 0 HA2 GLY A 20 -1.549 -8.066 -22.843 1.00 24.34 H new ATOM 0 HA3 GLY A 20 -2.753 -8.204 -24.110 1.00 24.34 H new ATOM 155 N ARG A 21 -3.497 -8.193 -20.878 1.00 2.21 N ATOM 156 CA ARG A 21 -4.438 -7.665 -19.897 1.00 43.24 C ATOM 157 C ARG A 21 -3.712 -7.230 -18.627 1.00 75.02 C ATOM 158 O ARG A 21 -3.390 -8.053 -17.770 1.00 30.31 O ATOM 159 CB ARG A 21 -5.497 -8.715 -19.558 1.00 70.15 C ATOM 160 CG ARG A 21 -6.716 -8.145 -18.852 1.00 51.33 C ATOM 161 CD ARG A 21 -7.564 -7.305 -19.795 1.00 2.11 C ATOM 162 NE ARG A 21 -8.228 -8.121 -20.807 1.00 75.03 N ATOM 163 CZ ARG A 21 -9.224 -7.681 -21.569 1.00 11.15 C ATOM 164 NH1 ARG A 21 -9.668 -6.439 -21.433 1.00 45.30 N ATOM 165 NH2 ARG A 21 -9.778 -8.484 -22.468 1.00 51.21 N ATOM 0 H ARG A 21 -2.799 -8.829 -20.493 1.00 2.21 H new ATOM 0 HA ARG A 21 -4.927 -6.793 -20.332 1.00 43.24 H new ATOM 0 HB2 ARG A 21 -5.817 -9.206 -20.477 1.00 70.15 H new ATOM 0 HB3 ARG A 21 -5.047 -9.481 -18.927 1.00 70.15 H new ATOM 0 HG2 ARG A 21 -7.317 -8.959 -18.448 1.00 51.33 H new ATOM 0 HG3 ARG A 21 -6.396 -7.535 -18.007 1.00 51.33 H new ATOM 0 HD2 ARG A 21 -8.313 -6.760 -19.221 1.00 2.11 H new ATOM 0 HD3 ARG A 21 -6.934 -6.562 -20.284 1.00 2.11 H new ATOM 0 HE ARG A 21 -7.910 -9.082 -20.936 1.00 75.03 H new ATOM 0 HH11 ARG A 21 -9.245 -5.819 -20.742 1.00 45.30 H new ATOM 0 HH12 ARG A 21 -10.433 -6.104 -22.019 1.00 45.30 H new ATOM 0 HH21 ARG A 21 -9.440 -9.440 -22.575 1.00 51.21 H new ATOM 0 HH22 ARG A 21 -10.542 -8.145 -23.052 1.00 51.21 H new ATOM 179 N THR A 22 -3.458 -5.930 -18.513 1.00 21.24 N ATOM 180 CA THR A 22 -2.770 -5.386 -17.349 1.00 4.21 C ATOM 181 C THR A 22 -3.623 -5.519 -16.093 1.00 72.30 C ATOM 182 O THR A 22 -4.638 -4.838 -15.945 1.00 72.12 O ATOM 183 CB THR A 22 -2.406 -3.903 -17.554 1.00 34.02 C ATOM 184 OG1 THR A 22 -1.905 -3.700 -18.880 1.00 32.12 O ATOM 185 CG2 THR A 22 -1.365 -3.456 -16.539 1.00 13.32 C ATOM 0 H THR A 22 -3.718 -5.235 -19.212 1.00 21.24 H new ATOM 0 HA THR A 22 -1.854 -5.964 -17.225 1.00 4.21 H new ATOM 0 HB THR A 22 -3.308 -3.308 -17.412 1.00 34.02 H new ATOM 0 HG1 THR A 22 -1.678 -2.755 -19.003 1.00 32.12 H new ATOM 0 HG21 THR A 22 -1.124 -2.406 -16.704 1.00 13.32 H new ATOM 0 HG22 THR A 22 -1.761 -3.584 -15.531 1.00 13.32 H new ATOM 0 HG23 THR A 22 -0.463 -4.058 -16.654 1.00 13.32 H new ATOM 193 N TYR A 23 -3.206 -6.400 -15.191 1.00 4.15 N ATOM 194 CA TYR A 23 -3.933 -6.624 -13.947 1.00 54.41 C ATOM 195 C TYR A 23 -3.041 -6.358 -12.738 1.00 72.43 C ATOM 196 O TYR A 23 -1.824 -6.534 -12.800 1.00 51.53 O ATOM 197 CB TYR A 23 -4.469 -8.056 -13.896 1.00 3.45 C ATOM 198 CG TYR A 23 -3.384 -9.109 -13.915 1.00 42.41 C ATOM 199 CD1 TYR A 23 -2.670 -9.420 -12.765 1.00 21.52 C ATOM 200 CD2 TYR A 23 -3.074 -9.792 -15.084 1.00 65.53 C ATOM 201 CE1 TYR A 23 -1.677 -10.381 -12.779 1.00 35.25 C ATOM 202 CE2 TYR A 23 -2.084 -10.756 -15.107 1.00 4.11 C ATOM 203 CZ TYR A 23 -1.388 -11.046 -13.952 1.00 32.32 C ATOM 204 OH TYR A 23 -0.401 -12.005 -13.969 1.00 73.12 O ATOM 0 H TYR A 23 -2.368 -6.971 -15.298 1.00 4.15 H new ATOM 0 HA TYR A 23 -4.771 -5.928 -13.916 1.00 54.41 H new ATOM 0 HB2 TYR A 23 -5.068 -8.179 -12.993 1.00 3.45 H new ATOM 0 HB3 TYR A 23 -5.134 -8.216 -14.744 1.00 3.45 H new ATOM 0 HD1 TYR A 23 -2.895 -8.902 -11.844 1.00 21.52 H new ATOM 0 HD2 TYR A 23 -3.616 -9.566 -15.990 1.00 65.53 H new ATOM 0 HE1 TYR A 23 -1.130 -10.610 -11.876 1.00 35.25 H new ATOM 0 HE2 TYR A 23 -1.857 -11.279 -16.024 1.00 4.11 H new ATOM 0 HH TYR A 23 -0.323 -12.379 -14.872 1.00 73.12 H new ATOM 214 N TYR A 24 -3.656 -5.936 -11.639 1.00 41.43 N ATOM 215 CA TYR A 24 -2.919 -5.644 -10.415 1.00 61.04 C ATOM 216 C TYR A 24 -3.043 -6.792 -9.418 1.00 63.13 C ATOM 217 O TYR A 24 -4.138 -7.294 -9.164 1.00 51.45 O ATOM 218 CB TYR A 24 -3.430 -4.348 -9.784 1.00 1.10 C ATOM 219 CG TYR A 24 -3.414 -3.167 -10.728 1.00 74.12 C ATOM 220 CD1 TYR A 24 -4.423 -2.991 -11.667 1.00 51.44 C ATOM 221 CD2 TYR A 24 -2.391 -2.229 -10.682 1.00 41.20 C ATOM 222 CE1 TYR A 24 -4.413 -1.914 -12.533 1.00 2.33 C ATOM 223 CE2 TYR A 24 -2.373 -1.148 -11.542 1.00 73.13 C ATOM 224 CZ TYR A 24 -3.386 -0.995 -12.466 1.00 12.01 C ATOM 225 OH TYR A 24 -3.371 0.079 -13.326 1.00 15.44 O ATOM 0 H TYR A 24 -4.663 -5.788 -11.570 1.00 41.43 H new ATOM 0 HA TYR A 24 -1.867 -5.524 -10.674 1.00 61.04 H new ATOM 0 HB2 TYR A 24 -4.448 -4.504 -9.428 1.00 1.10 H new ATOM 0 HB3 TYR A 24 -2.820 -4.113 -8.912 1.00 1.10 H new ATOM 0 HD1 TYR A 24 -5.229 -3.708 -11.721 1.00 51.44 H new ATOM 0 HD2 TYR A 24 -1.595 -2.347 -9.961 1.00 41.20 H new ATOM 0 HE1 TYR A 24 -5.204 -1.792 -13.258 1.00 2.33 H new ATOM 0 HE2 TYR A 24 -1.571 -0.427 -11.491 1.00 73.13 H new ATOM 0 HH TYR A 24 -2.581 0.631 -13.147 1.00 15.44 H new ATOM 235 N TYR A 25 -1.912 -7.203 -8.856 1.00 4.53 N ATOM 236 CA TYR A 25 -1.891 -8.292 -7.887 1.00 72.43 C ATOM 237 C TYR A 25 -1.258 -7.843 -6.574 1.00 54.50 C ATOM 238 O TYR A 25 -0.083 -7.483 -6.530 1.00 2.11 O ATOM 239 CB TYR A 25 -1.125 -9.490 -8.452 1.00 1.12 C ATOM 240 CG TYR A 25 -0.966 -10.626 -7.467 1.00 3.24 C ATOM 241 CD1 TYR A 25 0.090 -10.645 -6.564 1.00 23.23 C ATOM 242 CD2 TYR A 25 -1.870 -11.680 -7.439 1.00 53.13 C ATOM 243 CE1 TYR A 25 0.240 -11.681 -5.662 1.00 63.32 C ATOM 244 CE2 TYR A 25 -1.729 -12.719 -6.540 1.00 60.34 C ATOM 245 CZ TYR A 25 -0.672 -12.716 -5.654 1.00 51.41 C ATOM 246 OH TYR A 25 -0.527 -13.750 -4.758 1.00 50.11 O ATOM 0 H TYR A 25 -0.997 -6.798 -9.055 1.00 4.53 H new ATOM 0 HA TYR A 25 -2.921 -8.587 -7.689 1.00 72.43 H new ATOM 0 HB2 TYR A 25 -1.644 -9.858 -9.337 1.00 1.12 H new ATOM 0 HB3 TYR A 25 -0.138 -9.160 -8.775 1.00 1.12 H new ATOM 0 HD1 TYR A 25 0.806 -9.836 -6.567 1.00 23.23 H new ATOM 0 HD2 TYR A 25 -2.698 -11.687 -8.132 1.00 53.13 H new ATOM 0 HE1 TYR A 25 1.067 -11.680 -4.967 1.00 63.32 H new ATOM 0 HE2 TYR A 25 -2.443 -13.530 -6.531 1.00 60.34 H new ATOM 0 HH TYR A 25 -1.253 -14.396 -4.883 1.00 50.11 H new ATOM 256 N ASN A 26 -2.048 -7.867 -5.505 1.00 53.44 N ATOM 257 CA ASN A 26 -1.567 -7.462 -4.190 1.00 3.43 C ATOM 258 C ASN A 26 -0.746 -8.574 -3.545 1.00 22.23 C ATOM 259 O ASN A 26 -1.223 -9.698 -3.379 1.00 44.54 O ATOM 260 CB ASN A 26 -2.743 -7.091 -3.285 1.00 14.41 C ATOM 261 CG ASN A 26 -2.292 -6.502 -1.962 1.00 54.01 C ATOM 262 OD1 ASN A 26 -2.757 -6.911 -0.898 1.00 4.34 O ATOM 263 ND2 ASN A 26 -1.383 -5.536 -2.024 1.00 22.42 N ATOM 0 H ASN A 26 -3.024 -8.163 -5.524 1.00 53.44 H new ATOM 0 HA ASN A 26 -0.927 -6.589 -4.318 1.00 3.43 H new ATOM 0 HB2 ASN A 26 -3.382 -6.373 -3.800 1.00 14.41 H new ATOM 0 HB3 ASN A 26 -3.347 -7.978 -3.097 1.00 14.41 H new ATOM 0 HD21 ASN A 26 -1.042 -5.101 -1.167 1.00 22.42 H new ATOM 0 HD22 ASN A 26 -1.026 -5.229 -2.929 1.00 22.42 H new ATOM 270 N THR A 27 0.492 -8.254 -3.181 1.00 63.01 N ATOM 271 CA THR A 27 1.380 -9.225 -2.555 1.00 22.32 C ATOM 272 C THR A 27 1.096 -9.347 -1.062 1.00 25.10 C ATOM 273 O THR A 27 1.574 -10.271 -0.404 1.00 50.21 O ATOM 274 CB THR A 27 2.859 -8.845 -2.755 1.00 64.33 C ATOM 275 OG1 THR A 27 3.201 -7.741 -1.910 1.00 35.11 O ATOM 276 CG2 THR A 27 3.133 -8.482 -4.207 1.00 71.51 C ATOM 0 H THR A 27 0.902 -7.329 -3.309 1.00 63.01 H new ATOM 0 HA THR A 27 1.191 -10.184 -3.038 1.00 22.32 H new ATOM 0 HB THR A 27 3.471 -9.707 -2.490 1.00 64.33 H new ATOM 0 HG1 THR A 27 4.143 -7.507 -2.043 1.00 35.11 H new ATOM 0 HG21 THR A 27 4.184 -8.217 -4.324 1.00 71.51 H new ATOM 0 HG22 THR A 27 2.900 -9.334 -4.845 1.00 71.51 H new ATOM 0 HG23 THR A 27 2.511 -7.634 -4.494 1.00 71.51 H new ATOM 284 N GLU A 28 0.316 -8.409 -0.534 1.00 61.31 N ATOM 285 CA GLU A 28 -0.030 -8.413 0.882 1.00 35.03 C ATOM 286 C GLU A 28 -1.204 -9.350 1.153 1.00 54.23 C ATOM 287 O GLU A 28 -1.225 -10.066 2.155 1.00 51.43 O ATOM 288 CB GLU A 28 -0.375 -6.997 1.350 1.00 73.44 C ATOM 289 CG GLU A 28 -0.904 -6.938 2.773 1.00 71.12 C ATOM 290 CD GLU A 28 -1.257 -5.528 3.206 1.00 64.31 C ATOM 291 OE1 GLU A 28 -0.343 -4.796 3.640 1.00 1.12 O ATOM 292 OE2 GLU A 28 -2.445 -5.158 3.111 1.00 52.40 O ATOM 0 H GLU A 28 -0.088 -7.637 -1.065 1.00 61.31 H new ATOM 0 HA GLU A 28 0.835 -8.772 1.440 1.00 35.03 H new ATOM 0 HB2 GLU A 28 0.515 -6.372 1.276 1.00 73.44 H new ATOM 0 HB3 GLU A 28 -1.120 -6.572 0.677 1.00 73.44 H new ATOM 0 HG2 GLU A 28 -1.787 -7.571 2.855 1.00 71.12 H new ATOM 0 HG3 GLU A 28 -0.155 -7.346 3.452 1.00 71.12 H new ATOM 299 N THR A 29 -2.182 -9.339 0.252 1.00 60.42 N ATOM 300 CA THR A 29 -3.360 -10.186 0.393 1.00 52.53 C ATOM 301 C THR A 29 -3.328 -11.342 -0.599 1.00 71.53 C ATOM 302 O THR A 29 -4.181 -12.230 -0.562 1.00 41.24 O ATOM 303 CB THR A 29 -4.657 -9.381 0.184 1.00 34.43 C ATOM 304 OG1 THR A 29 -4.756 -8.955 -1.179 1.00 42.10 O ATOM 305 CG2 THR A 29 -4.697 -8.170 1.104 1.00 30.30 C ATOM 0 H THR A 29 -2.181 -8.753 -0.583 1.00 60.42 H new ATOM 0 HA THR A 29 -3.345 -10.582 1.408 1.00 52.53 H new ATOM 0 HB THR A 29 -5.501 -10.027 0.424 1.00 34.43 H new ATOM 0 HG1 THR A 29 -4.241 -8.130 -1.302 1.00 42.10 H new ATOM 0 HG21 THR A 29 -5.622 -7.617 0.938 1.00 30.30 H new ATOM 0 HG22 THR A 29 -4.653 -8.500 2.142 1.00 30.30 H new ATOM 0 HG23 THR A 29 -3.845 -7.524 0.892 1.00 30.30 H new ATOM 313 N LYS A 30 -2.339 -11.328 -1.486 1.00 24.20 N ATOM 314 CA LYS A 30 -2.193 -12.377 -2.488 1.00 32.41 C ATOM 315 C LYS A 30 -3.421 -12.442 -3.390 1.00 52.14 C ATOM 316 O LYS A 30 -3.851 -13.523 -3.791 1.00 33.22 O ATOM 317 CB LYS A 30 -1.974 -13.732 -1.810 1.00 3.32 C ATOM 318 CG LYS A 30 -0.777 -13.757 -0.875 1.00 12.14 C ATOM 319 CD LYS A 30 0.503 -14.104 -1.616 1.00 51.21 C ATOM 320 CE LYS A 30 0.498 -15.549 -2.091 1.00 10.21 C ATOM 321 NZ LYS A 30 1.871 -16.036 -2.400 1.00 52.44 N ATOM 0 H LYS A 30 -1.626 -10.600 -1.531 1.00 24.20 H new ATOM 0 HA LYS A 30 -1.324 -12.140 -3.102 1.00 32.41 H new ATOM 0 HB2 LYS A 30 -2.869 -13.997 -1.248 1.00 3.32 H new ATOM 0 HB3 LYS A 30 -1.842 -14.495 -2.577 1.00 3.32 H new ATOM 0 HG2 LYS A 30 -0.668 -12.784 -0.396 1.00 12.14 H new ATOM 0 HG3 LYS A 30 -0.948 -14.485 -0.083 1.00 12.14 H new ATOM 0 HD2 LYS A 30 0.621 -13.439 -2.472 1.00 51.21 H new ATOM 0 HD3 LYS A 30 1.359 -13.938 -0.963 1.00 51.21 H new ATOM 0 HE2 LYS A 30 0.052 -16.182 -1.324 1.00 10.21 H new ATOM 0 HE3 LYS A 30 -0.127 -15.637 -2.980 1.00 10.21 H new ATOM 0 HZ1 LYS A 30 1.825 -17.024 -2.720 1.00 52.44 H new ATOM 0 HZ2 LYS A 30 2.287 -15.448 -3.150 1.00 52.44 H new ATOM 0 HZ3 LYS A 30 2.461 -15.976 -1.546 1.00 52.44 H new ATOM 335 N GLN A 31 -3.979 -11.278 -3.707 1.00 51.10 N ATOM 336 CA GLN A 31 -5.157 -11.204 -4.563 1.00 51.31 C ATOM 337 C GLN A 31 -4.828 -10.516 -5.884 1.00 64.52 C ATOM 338 O GLN A 31 -3.743 -9.958 -6.051 1.00 55.20 O ATOM 339 CB GLN A 31 -6.284 -10.453 -3.852 1.00 33.45 C ATOM 340 CG GLN A 31 -6.788 -11.156 -2.601 1.00 1.31 C ATOM 341 CD GLN A 31 -8.282 -10.994 -2.402 1.00 71.15 C ATOM 342 OE1 GLN A 31 -9.067 -11.869 -2.769 1.00 40.04 O ATOM 343 NE2 GLN A 31 -8.684 -9.871 -1.819 1.00 20.01 N ATOM 0 H GLN A 31 -3.634 -10.374 -3.384 1.00 51.10 H new ATOM 0 HA GLN A 31 -5.485 -12.222 -4.775 1.00 51.31 H new ATOM 0 HB2 GLN A 31 -5.932 -9.457 -3.583 1.00 33.45 H new ATOM 0 HB3 GLN A 31 -7.115 -10.321 -4.545 1.00 33.45 H new ATOM 0 HG2 GLN A 31 -6.547 -12.217 -2.663 1.00 1.31 H new ATOM 0 HG3 GLN A 31 -6.264 -10.760 -1.731 1.00 1.31 H new ATOM 0 HE21 GLN A 31 -7.999 -9.173 -1.531 1.00 20.01 H new ATOM 0 HE22 GLN A 31 -9.678 -9.707 -1.659 1.00 20.01 H new ATOM 352 N SER A 32 -5.770 -10.562 -6.820 1.00 61.15 N ATOM 353 CA SER A 32 -5.578 -9.947 -8.129 1.00 21.42 C ATOM 354 C SER A 32 -6.859 -9.267 -8.603 1.00 22.43 C ATOM 355 O SER A 32 -7.964 -9.687 -8.257 1.00 61.44 O ATOM 356 CB SER A 32 -5.137 -10.998 -9.150 1.00 20.03 C ATOM 357 OG SER A 32 -6.248 -11.515 -9.861 1.00 61.43 O ATOM 0 H SER A 32 -6.674 -11.018 -6.697 1.00 61.15 H new ATOM 0 HA SER A 32 -4.799 -9.191 -8.037 1.00 21.42 H new ATOM 0 HB2 SER A 32 -4.428 -10.555 -9.849 1.00 20.03 H new ATOM 0 HB3 SER A 32 -4.618 -11.810 -8.640 1.00 20.03 H new ATOM 0 HG SER A 32 -5.940 -12.183 -10.508 1.00 61.43 H new ATOM 363 N THR A 33 -6.703 -8.213 -9.397 1.00 44.12 N ATOM 364 CA THR A 33 -7.845 -7.473 -9.918 1.00 42.25 C ATOM 365 C THR A 33 -7.517 -6.831 -11.262 1.00 34.02 C ATOM 366 O THR A 33 -6.364 -6.825 -11.693 1.00 33.13 O ATOM 367 CB THR A 33 -8.300 -6.377 -8.936 1.00 61.12 C ATOM 368 OG1 THR A 33 -9.539 -5.810 -9.375 1.00 14.10 O ATOM 369 CG2 THR A 33 -7.249 -5.283 -8.820 1.00 62.55 C ATOM 0 H THR A 33 -5.796 -7.852 -9.694 1.00 44.12 H new ATOM 0 HA THR A 33 -8.654 -8.192 -10.049 1.00 42.25 H new ATOM 0 HB THR A 33 -8.436 -6.833 -7.955 1.00 61.12 H new ATOM 0 HG1 THR A 33 -9.903 -5.234 -8.671 1.00 14.10 H new ATOM 0 HG21 THR A 33 -7.593 -4.521 -8.121 1.00 62.55 H new ATOM 0 HG22 THR A 33 -6.315 -5.713 -8.458 1.00 62.55 H new ATOM 0 HG23 THR A 33 -7.085 -4.831 -9.798 1.00 62.55 H new ATOM 377 N TRP A 34 -8.538 -6.291 -11.918 1.00 62.34 N ATOM 378 CA TRP A 34 -8.357 -5.646 -13.214 1.00 12.32 C ATOM 379 C TRP A 34 -8.318 -4.129 -13.065 1.00 41.22 C ATOM 380 O TRP A 34 -7.836 -3.423 -13.950 1.00 5.31 O ATOM 381 CB TRP A 34 -9.483 -6.048 -14.168 1.00 64.14 C ATOM 382 CG TRP A 34 -9.694 -7.530 -14.246 1.00 14.21 C ATOM 383 CD1 TRP A 34 -10.760 -8.232 -13.759 1.00 3.03 C ATOM 384 CD2 TRP A 34 -8.818 -8.491 -14.844 1.00 41.45 C ATOM 385 NE1 TRP A 34 -10.598 -9.572 -14.018 1.00 51.43 N ATOM 386 CE2 TRP A 34 -9.415 -9.756 -14.684 1.00 74.22 C ATOM 387 CE3 TRP A 34 -7.588 -8.405 -15.502 1.00 22.11 C ATOM 388 CZ2 TRP A 34 -8.823 -10.924 -15.157 1.00 25.13 C ATOM 389 CZ3 TRP A 34 -7.001 -9.565 -15.970 1.00 24.10 C ATOM 390 CH2 TRP A 34 -7.618 -10.811 -15.796 1.00 52.14 C ATOM 0 H TRP A 34 -9.498 -6.287 -11.575 1.00 62.34 H new ATOM 0 HA TRP A 34 -7.404 -5.977 -13.628 1.00 12.32 H new ATOM 0 HB2 TRP A 34 -10.410 -5.573 -13.846 1.00 64.14 H new ATOM 0 HB3 TRP A 34 -9.259 -5.667 -15.164 1.00 64.14 H new ATOM 0 HD1 TRP A 34 -11.605 -7.798 -13.246 1.00 3.03 H new ATOM 0 HE1 TRP A 34 -11.252 -10.310 -13.757 1.00 51.43 H new ATOM 0 HE3 TRP A 34 -7.105 -7.449 -15.642 1.00 22.11 H new ATOM 0 HZ2 TRP A 34 -9.298 -11.885 -15.024 1.00 25.13 H new ATOM 0 HZ3 TRP A 34 -6.050 -9.510 -16.479 1.00 24.10 H new ATOM 0 HH2 TRP A 34 -7.133 -11.699 -16.173 1.00 52.14 H new ATOM 401 N GLU A 35 -8.828 -3.635 -11.941 1.00 51.04 N ATOM 402 CA GLU A 35 -8.851 -2.201 -11.679 1.00 43.31 C ATOM 403 C GLU A 35 -7.654 -1.784 -10.829 1.00 62.12 C ATOM 404 O GLU A 35 -7.123 -2.578 -10.052 1.00 45.04 O ATOM 405 CB GLU A 35 -10.151 -1.809 -10.975 1.00 34.13 C ATOM 406 CG GLU A 35 -10.312 -2.437 -9.601 1.00 35.33 C ATOM 407 CD GLU A 35 -11.249 -1.650 -8.705 1.00 51.33 C ATOM 408 OE1 GLU A 35 -11.930 -0.736 -9.216 1.00 11.04 O ATOM 409 OE2 GLU A 35 -11.301 -1.948 -7.494 1.00 1.04 O ATOM 0 H GLU A 35 -9.230 -4.206 -11.198 1.00 51.04 H new ATOM 0 HA GLU A 35 -8.794 -1.682 -12.636 1.00 43.31 H new ATOM 0 HB2 GLU A 35 -10.188 -0.724 -10.876 1.00 34.13 H new ATOM 0 HB3 GLU A 35 -10.995 -2.101 -11.600 1.00 34.13 H new ATOM 0 HG2 GLU A 35 -10.690 -3.453 -9.712 1.00 35.33 H new ATOM 0 HG3 GLU A 35 -9.335 -2.511 -9.123 1.00 35.33 H new ATOM 416 N LYS A 36 -7.234 -0.533 -10.983 1.00 3.13 N ATOM 417 CA LYS A 36 -6.100 -0.008 -10.230 1.00 74.12 C ATOM 418 C LYS A 36 -6.401 0.008 -8.735 1.00 24.32 C ATOM 419 O LYS A 36 -7.555 0.053 -8.309 1.00 50.34 O ATOM 420 CB LYS A 36 -5.756 1.405 -10.707 1.00 24.31 C ATOM 421 CG LYS A 36 -6.955 2.335 -10.770 1.00 24.11 C ATOM 422 CD LYS A 36 -7.313 2.687 -12.204 1.00 45.00 C ATOM 423 CE LYS A 36 -7.837 4.111 -12.314 1.00 64.42 C ATOM 424 NZ LYS A 36 -8.454 4.373 -13.644 1.00 35.24 N ATOM 0 H LYS A 36 -7.662 0.137 -11.623 1.00 3.13 H new ATOM 0 HA LYS A 36 -5.245 -0.662 -10.404 1.00 74.12 H new ATOM 0 HB2 LYS A 36 -5.009 1.833 -10.038 1.00 24.31 H new ATOM 0 HB3 LYS A 36 -5.301 1.345 -11.696 1.00 24.31 H new ATOM 0 HG2 LYS A 36 -7.810 1.862 -10.286 1.00 24.11 H new ATOM 0 HG3 LYS A 36 -6.739 3.247 -10.214 1.00 24.11 H new ATOM 0 HD2 LYS A 36 -6.434 2.571 -12.838 1.00 45.00 H new ATOM 0 HD3 LYS A 36 -8.066 1.991 -12.573 1.00 45.00 H new ATOM 0 HE2 LYS A 36 -8.574 4.289 -11.530 1.00 64.42 H new ATOM 0 HE3 LYS A 36 -7.020 4.813 -12.148 1.00 64.42 H new ATOM 0 HZ1 LYS A 36 -8.799 5.354 -13.680 1.00 35.24 H new ATOM 0 HZ2 LYS A 36 -7.744 4.228 -14.390 1.00 35.24 H new ATOM 0 HZ3 LYS A 36 -9.250 3.720 -13.792 1.00 35.24 H new ATOM 438 N PRO A 37 -5.338 -0.029 -7.917 1.00 33.43 N ATOM 439 CA PRO A 37 -5.463 -0.018 -6.456 1.00 72.21 C ATOM 440 C PRO A 37 -5.948 1.327 -5.926 1.00 63.01 C ATOM 441 O PRO A 37 -5.148 2.165 -5.509 1.00 31.14 O ATOM 442 CB PRO A 37 -4.037 -0.300 -5.976 1.00 13.00 C ATOM 443 CG PRO A 37 -3.164 0.169 -7.088 1.00 24.12 C ATOM 444 CD PRO A 37 -3.933 -0.085 -8.354 1.00 54.45 C ATOM 0 HA PRO A 37 -6.197 -0.743 -6.104 1.00 72.21 H new ATOM 0 HB2 PRO A 37 -3.819 0.232 -5.050 1.00 13.00 H new ATOM 0 HB3 PRO A 37 -3.889 -1.361 -5.777 1.00 13.00 H new ATOM 0 HG2 PRO A 37 -2.929 1.228 -6.980 1.00 24.12 H new ATOM 0 HG3 PRO A 37 -2.216 -0.369 -7.093 1.00 24.12 H new ATOM 0 HD2 PRO A 37 -3.718 0.668 -9.113 1.00 54.45 H new ATOM 0 HD3 PRO A 37 -3.685 -1.054 -8.787 1.00 54.45 H new