USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=12 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 11 SER OG : rot -35:sc= 0.4 USER MOD Set 1.2: A 26 ASN : amide:sc= -1.12 K(o=-0.27,f=-6.9!) USER MOD Set 1.3: A 29 THR OG1 : rot -79:sc= 0.452 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.153 X(o=-0.15,f=-0.001) USER MOD Single : A 16 LYS NZ :NH3+ -155:sc= -0.095 (180deg=-0.478) USER MOD Single : A 17 SER OG : rot 180:sc= 0.251 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 -142:sc= 0.151 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.342 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.756 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=-0.036) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 170:sc= -0.197 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 2.175 -2.641 -1.982 1.00 31.52 N ATOM 9 CA SER A 11 2.451 -4.061 -2.172 1.00 44.50 C ATOM 10 C SER A 11 1.719 -4.597 -3.398 1.00 71.10 C ATOM 11 O SER A 11 1.723 -5.800 -3.660 1.00 33.04 O ATOM 12 CB SER A 11 2.039 -4.853 -0.930 1.00 62.11 C ATOM 13 OG SER A 11 0.853 -4.328 -0.360 1.00 50.52 O ATOM 0 HA SER A 11 3.523 -4.180 -2.330 1.00 44.50 H new ATOM 0 HB2 SER A 11 1.886 -5.899 -1.196 1.00 62.11 H new ATOM 0 HB3 SER A 11 2.843 -4.826 -0.194 1.00 62.11 H new ATOM 0 HG SER A 11 0.842 -3.354 -0.467 1.00 50.52 H new ATOM 19 N TRP A 12 1.092 -3.696 -4.145 1.00 75.34 N ATOM 20 CA TRP A 12 0.354 -4.078 -5.344 1.00 71.33 C ATOM 21 C TRP A 12 1.251 -4.022 -6.576 1.00 73.21 C ATOM 22 O TRP A 12 1.702 -2.950 -6.980 1.00 64.10 O ATOM 23 CB TRP A 12 -0.856 -3.163 -5.537 1.00 50.40 C ATOM 24 CG TRP A 12 -1.870 -3.279 -4.439 1.00 42.13 C ATOM 25 CD1 TRP A 12 -1.761 -2.791 -3.168 1.00 53.34 C ATOM 26 CD2 TRP A 12 -3.144 -3.926 -4.515 1.00 74.50 C ATOM 27 NE1 TRP A 12 -2.892 -3.096 -2.450 1.00 1.25 N ATOM 28 CE2 TRP A 12 -3.756 -3.791 -3.253 1.00 61.42 C ATOM 29 CE3 TRP A 12 -3.830 -4.605 -5.526 1.00 64.22 C ATOM 30 CZ2 TRP A 12 -5.018 -4.312 -2.978 1.00 41.45 C ATOM 31 CZ3 TRP A 12 -5.082 -5.121 -5.252 1.00 22.22 C ATOM 32 CH2 TRP A 12 -5.666 -4.972 -3.987 1.00 1.40 C ATOM 0 H TRP A 12 1.080 -2.696 -3.942 1.00 75.34 H new ATOM 0 HA TRP A 12 0.008 -5.104 -5.216 1.00 71.33 H new ATOM 0 HB2 TRP A 12 -0.515 -2.130 -5.599 1.00 50.40 H new ATOM 0 HB3 TRP A 12 -1.333 -3.399 -6.488 1.00 50.40 H new ATOM 0 HD1 TRP A 12 -0.911 -2.246 -2.784 1.00 53.34 H new ATOM 0 HE1 TRP A 12 -3.061 -2.845 -1.476 1.00 1.25 H new ATOM 0 HE3 TRP A 12 -3.389 -4.724 -6.505 1.00 64.22 H new ATOM 0 HZ2 TRP A 12 -5.469 -4.199 -2.003 1.00 41.45 H new ATOM 0 HZ3 TRP A 12 -5.620 -5.648 -6.026 1.00 22.22 H new ATOM 0 HH2 TRP A 12 -6.647 -5.386 -3.805 1.00 1.40 H new ATOM 43 N THR A 13 1.506 -5.184 -7.171 1.00 14.42 N ATOM 44 CA THR A 13 2.349 -5.266 -8.356 1.00 64.33 C ATOM 45 C THR A 13 1.513 -5.230 -9.630 1.00 71.41 C ATOM 46 O THR A 13 0.440 -5.830 -9.696 1.00 2.34 O ATOM 47 CB THR A 13 3.201 -6.550 -8.351 1.00 43.41 C ATOM 48 OG1 THR A 13 2.353 -7.701 -8.413 1.00 74.30 O ATOM 49 CG2 THR A 13 4.068 -6.619 -7.103 1.00 0.32 C ATOM 0 H THR A 13 1.140 -6.081 -6.851 1.00 14.42 H new ATOM 0 HA THR A 13 3.010 -4.399 -8.334 1.00 64.33 H new ATOM 0 HB THR A 13 3.851 -6.531 -9.225 1.00 43.41 H new ATOM 0 HG1 THR A 13 2.902 -8.513 -8.411 1.00 74.30 H new ATOM 0 HG21 THR A 13 4.660 -7.534 -7.122 1.00 0.32 H new ATOM 0 HG22 THR A 13 4.734 -5.756 -7.074 1.00 0.32 H new ATOM 0 HG23 THR A 13 3.432 -6.616 -6.218 1.00 0.32 H new ATOM 57 N GLU A 14 2.011 -4.524 -10.640 1.00 63.43 N ATOM 58 CA GLU A 14 1.308 -4.411 -11.913 1.00 20.34 C ATOM 59 C GLU A 14 1.828 -5.438 -12.915 1.00 34.33 C ATOM 60 O GLU A 14 2.964 -5.349 -13.379 1.00 45.24 O ATOM 61 CB GLU A 14 1.465 -3.001 -12.484 1.00 10.52 C ATOM 62 CG GLU A 14 0.174 -2.421 -13.037 1.00 41.14 C ATOM 63 CD GLU A 14 0.173 -0.905 -13.049 1.00 2.41 C ATOM 64 OE1 GLU A 14 1.109 -0.306 -12.479 1.00 41.21 O ATOM 65 OE2 GLU A 14 -0.764 -0.317 -13.629 1.00 11.14 O ATOM 0 H GLU A 14 2.898 -4.022 -10.602 1.00 63.43 H new ATOM 0 HA GLU A 14 0.251 -4.607 -11.733 1.00 20.34 H new ATOM 0 HB2 GLU A 14 1.844 -2.342 -11.703 1.00 10.52 H new ATOM 0 HB3 GLU A 14 2.213 -3.020 -13.276 1.00 10.52 H new ATOM 0 HG2 GLU A 14 0.020 -2.789 -14.052 1.00 41.14 H new ATOM 0 HG3 GLU A 14 -0.665 -2.776 -12.439 1.00 41.14 H new ATOM 72 N HIS A 15 0.987 -6.414 -13.243 1.00 33.22 N ATOM 73 CA HIS A 15 1.360 -7.459 -14.190 1.00 2.13 C ATOM 74 C HIS A 15 0.245 -7.697 -15.203 1.00 61.33 C ATOM 75 O HIS A 15 -0.915 -7.881 -14.834 1.00 51.05 O ATOM 76 CB HIS A 15 1.678 -8.758 -13.449 1.00 22.02 C ATOM 77 CG HIS A 15 3.114 -9.171 -13.553 1.00 1.21 C ATOM 78 ND1 HIS A 15 3.511 -10.483 -13.700 1.00 62.13 N ATOM 79 CD2 HIS A 15 4.250 -8.436 -13.532 1.00 4.41 C ATOM 80 CE1 HIS A 15 4.830 -10.537 -13.764 1.00 34.44 C ATOM 81 NE2 HIS A 15 5.303 -9.308 -13.664 1.00 75.13 N ATOM 0 H HIS A 15 0.043 -6.503 -12.867 1.00 33.22 H new ATOM 0 HA HIS A 15 2.249 -7.129 -14.726 1.00 2.13 H new ATOM 0 HB2 HIS A 15 1.418 -8.640 -12.397 1.00 22.02 H new ATOM 0 HB3 HIS A 15 1.050 -9.556 -13.845 1.00 22.02 H new ATOM 0 HD2 HIS A 15 4.316 -7.363 -13.430 1.00 4.41 H new ATOM 0 HE1 HIS A 15 5.421 -11.434 -13.879 1.00 34.44 H new ATOM 0 HE2 HIS A 15 6.289 -9.049 -13.682 1.00 75.13 H new ATOM 89 N LYS A 16 0.604 -7.692 -16.483 1.00 21.44 N ATOM 90 CA LYS A 16 -0.365 -7.908 -17.551 1.00 21.55 C ATOM 91 C LYS A 16 -0.309 -9.348 -18.053 1.00 11.41 C ATOM 92 O LYS A 16 0.770 -9.920 -18.207 1.00 51.33 O ATOM 93 CB LYS A 16 -0.103 -6.942 -18.708 1.00 63.52 C ATOM 94 CG LYS A 16 1.347 -6.914 -19.160 1.00 61.12 C ATOM 95 CD LYS A 16 1.525 -6.068 -20.409 1.00 42.54 C ATOM 96 CE LYS A 16 1.351 -6.895 -21.673 1.00 73.53 C ATOM 97 NZ LYS A 16 2.441 -7.896 -21.836 1.00 24.21 N ATOM 0 H LYS A 16 1.560 -7.541 -16.806 1.00 21.44 H new ATOM 0 HA LYS A 16 -1.360 -7.721 -17.148 1.00 21.55 H new ATOM 0 HB2 LYS A 16 -0.733 -7.221 -19.553 1.00 63.52 H new ATOM 0 HB3 LYS A 16 -0.400 -5.938 -18.406 1.00 63.52 H new ATOM 0 HG2 LYS A 16 1.971 -6.518 -18.359 1.00 61.12 H new ATOM 0 HG3 LYS A 16 1.688 -7.931 -19.356 1.00 61.12 H new ATOM 0 HD2 LYS A 16 0.801 -5.253 -20.404 1.00 42.54 H new ATOM 0 HD3 LYS A 16 2.516 -5.614 -20.404 1.00 42.54 H new ATOM 0 HE2 LYS A 16 0.389 -7.407 -21.642 1.00 73.53 H new ATOM 0 HE3 LYS A 16 1.332 -6.234 -22.540 1.00 73.53 H new ATOM 0 HZ1 LYS A 16 2.547 -8.133 -22.843 1.00 24.21 H new ATOM 0 HZ2 LYS A 16 3.333 -7.499 -21.478 1.00 24.21 H new ATOM 0 HZ3 LYS A 16 2.205 -8.756 -21.301 1.00 24.21 H new ATOM 111 N SER A 17 -1.478 -9.927 -18.307 1.00 52.45 N ATOM 112 CA SER A 17 -1.562 -11.300 -18.790 1.00 40.14 C ATOM 113 C SER A 17 -0.891 -11.438 -20.153 1.00 64.44 C ATOM 114 O SER A 17 -0.645 -10.457 -20.855 1.00 65.33 O ATOM 115 CB SER A 17 -3.024 -11.742 -18.882 1.00 24.41 C ATOM 116 OG SER A 17 -3.311 -12.294 -20.155 1.00 41.54 O ATOM 0 H SER A 17 -2.380 -9.466 -18.186 1.00 52.45 H new ATOM 0 HA SER A 17 -1.040 -11.941 -18.080 1.00 40.14 H new ATOM 0 HB2 SER A 17 -3.234 -12.479 -18.107 1.00 24.41 H new ATOM 0 HB3 SER A 17 -3.677 -10.889 -18.696 1.00 24.41 H new ATOM 0 HG SER A 17 -4.251 -12.570 -20.188 1.00 41.54 H new ATOM 122 N PRO A 18 -0.586 -12.687 -20.538 1.00 55.21 N ATOM 123 CA PRO A 18 0.060 -12.985 -21.819 1.00 41.05 C ATOM 124 C PRO A 18 -0.865 -12.740 -23.007 1.00 11.35 C ATOM 125 O PRO A 18 -0.464 -12.892 -24.160 1.00 63.04 O ATOM 126 CB PRO A 18 0.402 -14.473 -21.707 1.00 1.35 C ATOM 127 CG PRO A 18 -0.583 -15.015 -20.729 1.00 41.30 C ATOM 128 CD PRO A 18 -0.851 -13.904 -19.752 1.00 1.40 C ATOM 0 HA PRO A 18 0.925 -12.346 -21.996 1.00 41.05 H new ATOM 0 HB2 PRO A 18 0.318 -14.972 -22.672 1.00 1.35 H new ATOM 0 HB3 PRO A 18 1.425 -14.619 -21.361 1.00 1.35 H new ATOM 0 HG2 PRO A 18 -1.501 -15.324 -21.230 1.00 41.30 H new ATOM 0 HG3 PRO A 18 -0.186 -15.894 -20.221 1.00 41.30 H new ATOM 0 HD2 PRO A 18 -1.877 -13.930 -19.385 1.00 1.40 H new ATOM 0 HD3 PRO A 18 -0.200 -13.969 -18.881 1.00 1.40 H new ATOM 136 N ASP A 19 -2.104 -12.359 -22.716 1.00 72.10 N ATOM 137 CA ASP A 19 -3.086 -12.091 -23.760 1.00 74.12 C ATOM 138 C ASP A 19 -3.270 -10.590 -23.961 1.00 31.01 C ATOM 139 O ASP A 19 -3.991 -10.157 -24.859 1.00 31.21 O ATOM 140 CB ASP A 19 -4.426 -12.739 -23.408 1.00 54.10 C ATOM 141 CG ASP A 19 -5.398 -12.728 -24.572 1.00 31.43 C ATOM 142 OD1 ASP A 19 -4.938 -12.619 -25.727 1.00 60.53 O ATOM 143 OD2 ASP A 19 -6.619 -12.828 -24.327 1.00 22.13 O ATOM 0 H ASP A 19 -2.452 -12.229 -21.766 1.00 72.10 H new ATOM 0 HA ASP A 19 -2.717 -12.521 -24.691 1.00 74.12 H new ATOM 0 HB2 ASP A 19 -4.256 -13.768 -23.090 1.00 54.10 H new ATOM 0 HB3 ASP A 19 -4.870 -12.213 -22.563 1.00 54.10 H new ATOM 148 N GLY A 20 -2.613 -9.800 -23.117 1.00 31.22 N ATOM 149 CA GLY A 20 -2.718 -8.356 -23.218 1.00 32.34 C ATOM 150 C GLY A 20 -3.762 -7.784 -22.279 1.00 21.11 C ATOM 151 O GLY A 20 -4.653 -7.049 -22.705 1.00 31.12 O ATOM 0 H GLY A 20 -2.010 -10.134 -22.365 1.00 31.22 H new ATOM 0 HA2 GLY A 20 -1.749 -7.908 -22.996 1.00 32.34 H new ATOM 0 HA3 GLY A 20 -2.968 -8.084 -24.243 1.00 32.34 H new ATOM 155 N ARG A 21 -3.653 -8.123 -20.998 1.00 40.54 N ATOM 156 CA ARG A 21 -4.597 -7.640 -19.998 1.00 3.44 C ATOM 157 C ARG A 21 -3.869 -7.207 -18.728 1.00 41.42 C ATOM 158 O ARG A 21 -3.493 -8.037 -17.900 1.00 60.34 O ATOM 159 CB ARG A 21 -5.621 -8.726 -19.665 1.00 72.15 C ATOM 160 CG ARG A 21 -6.851 -8.203 -18.941 1.00 4.02 C ATOM 161 CD ARG A 21 -7.710 -7.341 -19.853 1.00 31.44 C ATOM 162 NE ARG A 21 -7.352 -5.928 -19.768 1.00 30.14 N ATOM 163 CZ ARG A 21 -7.698 -5.142 -18.754 1.00 54.14 C ATOM 164 NH1 ARG A 21 -8.408 -5.629 -17.746 1.00 3.24 N ATOM 165 NH2 ARG A 21 -7.335 -3.866 -18.749 1.00 2.21 N ATOM 0 H ARG A 21 -2.921 -8.730 -20.629 1.00 40.54 H new ATOM 0 HA ARG A 21 -5.116 -6.776 -20.413 1.00 3.44 H new ATOM 0 HB2 ARG A 21 -5.934 -9.214 -20.588 1.00 72.15 H new ATOM 0 HB3 ARG A 21 -5.143 -9.487 -19.048 1.00 72.15 H new ATOM 0 HG2 ARG A 21 -7.440 -9.042 -18.570 1.00 4.02 H new ATOM 0 HG3 ARG A 21 -6.543 -7.621 -18.072 1.00 4.02 H new ATOM 0 HD2 ARG A 21 -7.600 -7.681 -20.883 1.00 31.44 H new ATOM 0 HD3 ARG A 21 -8.760 -7.466 -19.587 1.00 31.44 H new ATOM 0 HE ARG A 21 -6.807 -5.522 -20.528 1.00 30.14 H new ATOM 0 HH11 ARG A 21 -8.690 -6.609 -17.748 1.00 3.24 H new ATOM 0 HH12 ARG A 21 -8.672 -5.023 -16.969 1.00 3.24 H new ATOM 0 HH21 ARG A 21 -6.790 -3.488 -19.524 1.00 2.21 H new ATOM 0 HH22 ARG A 21 -7.601 -3.263 -17.970 1.00 2.21 H new ATOM 179 N THR A 22 -3.673 -5.900 -18.581 1.00 45.02 N ATOM 180 CA THR A 22 -2.989 -5.356 -17.415 1.00 23.44 C ATOM 181 C THR A 22 -3.818 -5.551 -16.151 1.00 14.23 C ATOM 182 O THR A 22 -4.864 -4.923 -15.980 1.00 60.42 O ATOM 183 CB THR A 22 -2.685 -3.857 -17.590 1.00 3.52 C ATOM 184 OG1 THR A 22 -2.168 -3.612 -18.903 1.00 1.54 O ATOM 185 CG2 THR A 22 -1.683 -3.382 -16.548 1.00 64.22 C ATOM 0 H THR A 22 -3.979 -5.199 -19.256 1.00 45.02 H new ATOM 0 HA THR A 22 -2.050 -5.900 -17.318 1.00 23.44 H new ATOM 0 HB THR A 22 -3.614 -3.303 -17.456 1.00 3.52 H new ATOM 0 HG1 THR A 22 -1.979 -2.656 -19.007 1.00 1.54 H new ATOM 0 HG21 THR A 22 -1.484 -2.320 -16.692 1.00 64.22 H new ATOM 0 HG22 THR A 22 -2.092 -3.543 -15.550 1.00 64.22 H new ATOM 0 HG23 THR A 22 -0.754 -3.943 -16.654 1.00 64.22 H new ATOM 193 N TYR A 23 -3.346 -6.423 -15.267 1.00 0.20 N ATOM 194 CA TYR A 23 -4.046 -6.701 -14.018 1.00 41.15 C ATOM 195 C TYR A 23 -3.151 -6.414 -12.817 1.00 10.24 C ATOM 196 O TYR A 23 -1.925 -6.468 -12.914 1.00 61.21 O ATOM 197 CB TYR A 23 -4.513 -8.157 -13.985 1.00 24.25 C ATOM 198 CG TYR A 23 -3.380 -9.157 -14.035 1.00 22.44 C ATOM 199 CD1 TYR A 23 -2.644 -9.460 -12.896 1.00 23.25 C ATOM 200 CD2 TYR A 23 -3.045 -9.799 -15.221 1.00 1.15 C ATOM 201 CE1 TYR A 23 -1.607 -10.373 -12.936 1.00 54.24 C ATOM 202 CE2 TYR A 23 -2.011 -10.714 -15.270 1.00 52.04 C ATOM 203 CZ TYR A 23 -1.295 -10.997 -14.126 1.00 34.40 C ATOM 204 OH TYR A 23 -0.264 -11.907 -14.172 1.00 31.32 O ATOM 0 H TYR A 23 -2.481 -6.950 -15.392 1.00 0.20 H new ATOM 0 HA TYR A 23 -4.916 -6.046 -13.964 1.00 41.15 H new ATOM 0 HB2 TYR A 23 -5.093 -8.323 -13.078 1.00 24.25 H new ATOM 0 HB3 TYR A 23 -5.181 -8.335 -14.828 1.00 24.25 H new ATOM 0 HD1 TYR A 23 -2.887 -8.973 -11.963 1.00 23.25 H new ATOM 0 HD2 TYR A 23 -3.602 -9.579 -16.120 1.00 1.15 H new ATOM 0 HE1 TYR A 23 -1.045 -10.596 -12.041 1.00 54.24 H new ATOM 0 HE2 TYR A 23 -1.765 -11.205 -16.200 1.00 52.04 H new ATOM 0 HH TYR A 23 -0.176 -12.256 -15.084 1.00 31.32 H new ATOM 214 N TYR A 24 -3.774 -6.109 -11.684 1.00 4.34 N ATOM 215 CA TYR A 24 -3.035 -5.811 -10.462 1.00 53.11 C ATOM 216 C TYR A 24 -3.126 -6.970 -9.474 1.00 70.24 C ATOM 217 O TYR A 24 -4.179 -7.590 -9.323 1.00 22.45 O ATOM 218 CB TYR A 24 -3.572 -4.533 -9.816 1.00 4.52 C ATOM 219 CG TYR A 24 -3.608 -3.348 -10.755 1.00 63.32 C ATOM 220 CD1 TYR A 24 -4.647 -3.189 -11.663 1.00 53.43 C ATOM 221 CD2 TYR A 24 -2.602 -2.390 -10.736 1.00 12.25 C ATOM 222 CE1 TYR A 24 -4.684 -2.109 -12.524 1.00 53.40 C ATOM 223 CE2 TYR A 24 -2.632 -1.306 -11.591 1.00 42.14 C ATOM 224 CZ TYR A 24 -3.675 -1.170 -12.484 1.00 4.21 C ATOM 225 OH TYR A 24 -3.707 -0.092 -13.339 1.00 61.32 O ATOM 0 H TYR A 24 -4.788 -6.062 -11.586 1.00 4.34 H new ATOM 0 HA TYR A 24 -1.988 -5.665 -10.727 1.00 53.11 H new ATOM 0 HB2 TYR A 24 -4.579 -4.720 -9.442 1.00 4.52 H new ATOM 0 HB3 TYR A 24 -2.953 -4.284 -8.954 1.00 4.52 H new ATOM 0 HD1 TYR A 24 -5.439 -3.922 -11.697 1.00 53.43 H new ATOM 0 HD2 TYR A 24 -1.782 -2.495 -10.041 1.00 12.25 H new ATOM 0 HE1 TYR A 24 -5.499 -2.001 -13.225 1.00 53.40 H new ATOM 0 HE2 TYR A 24 -1.843 -0.569 -11.561 1.00 42.14 H new ATOM 0 HH TYR A 24 -2.798 0.110 -13.644 1.00 61.32 H new ATOM 235 N TYR A 25 -2.015 -7.256 -8.805 1.00 31.41 N ATOM 236 CA TYR A 25 -1.967 -8.342 -7.833 1.00 1.25 C ATOM 237 C TYR A 25 -1.346 -7.871 -6.521 1.00 32.02 C ATOM 238 O TYR A 25 -0.193 -7.444 -6.485 1.00 52.41 O ATOM 239 CB TYR A 25 -1.170 -9.521 -8.392 1.00 62.25 C ATOM 240 CG TYR A 25 -1.010 -10.663 -7.414 1.00 40.03 C ATOM 241 CD1 TYR A 25 0.013 -10.660 -6.474 1.00 12.44 C ATOM 242 CD2 TYR A 25 -1.881 -11.745 -7.431 1.00 63.41 C ATOM 243 CE1 TYR A 25 0.163 -11.701 -5.578 1.00 43.13 C ATOM 244 CE2 TYR A 25 -1.739 -12.790 -6.539 1.00 22.33 C ATOM 245 CZ TYR A 25 -0.715 -12.764 -5.614 1.00 53.44 C ATOM 246 OH TYR A 25 -0.570 -13.803 -4.725 1.00 24.13 O ATOM 0 H TYR A 25 -1.136 -6.751 -8.918 1.00 31.41 H new ATOM 0 HA TYR A 25 -2.989 -8.664 -7.636 1.00 1.25 H new ATOM 0 HB2 TYR A 25 -1.665 -9.890 -9.290 1.00 62.25 H new ATOM 0 HB3 TYR A 25 -0.183 -9.171 -8.693 1.00 62.25 H new ATOM 0 HD1 TYR A 25 0.703 -9.830 -6.443 1.00 12.44 H new ATOM 0 HD2 TYR A 25 -2.683 -11.770 -8.154 1.00 63.41 H new ATOM 0 HE1 TYR A 25 0.964 -11.682 -4.853 1.00 43.13 H new ATOM 0 HE2 TYR A 25 -2.426 -13.623 -6.565 1.00 22.33 H new ATOM 0 HH TYR A 25 -1.270 -14.470 -4.884 1.00 24.13 H new ATOM 256 N ASN A 26 -2.121 -7.954 -5.444 1.00 1.20 N ATOM 257 CA ASN A 26 -1.649 -7.537 -4.129 1.00 4.33 C ATOM 258 C ASN A 26 -0.811 -8.633 -3.479 1.00 22.54 C ATOM 259 O ASN A 26 -1.265 -9.767 -3.322 1.00 21.50 O ATOM 260 CB ASN A 26 -2.833 -7.182 -3.227 1.00 60.13 C ATOM 261 CG ASN A 26 -2.393 -6.666 -1.871 1.00 30.11 C ATOM 262 OD1 ASN A 26 -2.902 -7.096 -0.836 1.00 13.02 O ATOM 263 ND2 ASN A 26 -1.442 -5.739 -1.871 1.00 13.13 N ATOM 0 H ASN A 26 -3.078 -8.306 -5.456 1.00 1.20 H new ATOM 0 HA ASN A 26 -1.023 -6.654 -4.259 1.00 4.33 H new ATOM 0 HB2 ASN A 26 -3.447 -6.427 -3.718 1.00 60.13 H new ATOM 0 HB3 ASN A 26 -3.460 -8.063 -3.091 1.00 60.13 H new ATOM 0 HD21 ASN A 26 -1.105 -5.354 -0.989 1.00 13.13 H new ATOM 0 HD22 ASN A 26 -1.049 -5.412 -2.753 1.00 13.13 H new ATOM 270 N THR A 27 0.416 -8.288 -3.101 1.00 1.05 N ATOM 271 CA THR A 27 1.318 -9.242 -2.468 1.00 21.02 C ATOM 272 C THR A 27 1.028 -9.368 -0.977 1.00 14.33 C ATOM 273 O THR A 27 1.544 -10.262 -0.308 1.00 64.22 O ATOM 274 CB THR A 27 2.791 -8.835 -2.660 1.00 2.23 C ATOM 275 OG1 THR A 27 3.105 -7.720 -1.818 1.00 10.04 O ATOM 276 CG2 THR A 27 3.068 -8.474 -4.111 1.00 62.14 C ATOM 0 H THR A 27 0.808 -7.354 -3.222 1.00 1.05 H new ATOM 0 HA THR A 27 1.149 -10.204 -2.951 1.00 21.02 H new ATOM 0 HB THR A 27 3.418 -9.684 -2.387 1.00 2.23 H new ATOM 0 HG1 THR A 27 4.044 -7.468 -1.945 1.00 10.04 H new ATOM 0 HG21 THR A 27 4.114 -8.190 -4.222 1.00 62.14 H new ATOM 0 HG22 THR A 27 2.856 -9.334 -4.747 1.00 62.14 H new ATOM 0 HG23 THR A 27 2.432 -7.639 -4.406 1.00 62.14 H new ATOM 284 N GLU A 28 0.197 -8.466 -0.462 1.00 70.21 N ATOM 285 CA GLU A 28 -0.161 -8.478 0.951 1.00 15.32 C ATOM 286 C GLU A 28 -1.290 -9.469 1.218 1.00 35.12 C ATOM 287 O GLU A 28 -1.289 -10.173 2.229 1.00 61.13 O ATOM 288 CB GLU A 28 -0.579 -7.078 1.406 1.00 53.33 C ATOM 289 CG GLU A 28 -0.280 -6.798 2.869 1.00 74.20 C ATOM 290 CD GLU A 28 -1.048 -5.605 3.404 1.00 74.13 C ATOM 291 OE1 GLU A 28 -2.296 -5.628 3.347 1.00 44.54 O ATOM 292 OE2 GLU A 28 -0.401 -4.649 3.880 1.00 53.22 O ATOM 0 H GLU A 28 -0.240 -7.719 -1.002 1.00 70.21 H new ATOM 0 HA GLU A 28 0.716 -8.790 1.519 1.00 15.32 H new ATOM 0 HB2 GLU A 28 -0.067 -6.338 0.791 1.00 53.33 H new ATOM 0 HB3 GLU A 28 -1.648 -6.953 1.232 1.00 53.33 H new ATOM 0 HG2 GLU A 28 -0.526 -7.679 3.461 1.00 74.20 H new ATOM 0 HG3 GLU A 28 0.789 -6.621 2.990 1.00 74.20 H new ATOM 299 N THR A 29 -2.255 -9.519 0.305 1.00 51.34 N ATOM 300 CA THR A 29 -3.391 -10.421 0.441 1.00 72.31 C ATOM 301 C THR A 29 -3.318 -11.555 -0.575 1.00 64.14 C ATOM 302 O THR A 29 -4.130 -12.480 -0.550 1.00 12.32 O ATOM 303 CB THR A 29 -4.727 -9.674 0.264 1.00 64.22 C ATOM 304 OG1 THR A 29 -4.873 -9.248 -1.095 1.00 41.33 O ATOM 305 CG2 THR A 29 -4.799 -8.469 1.189 1.00 34.24 C ATOM 0 H THR A 29 -2.272 -8.944 -0.538 1.00 51.34 H new ATOM 0 HA THR A 29 -3.346 -10.835 1.448 1.00 72.31 H new ATOM 0 HB THR A 29 -5.537 -10.357 0.519 1.00 64.22 H new ATOM 0 HG1 THR A 29 -4.339 -8.440 -1.244 1.00 41.33 H new ATOM 0 HG21 THR A 29 -5.751 -7.957 1.046 1.00 34.24 H new ATOM 0 HG22 THR A 29 -4.716 -8.800 2.224 1.00 34.24 H new ATOM 0 HG23 THR A 29 -3.982 -7.785 0.960 1.00 34.24 H new ATOM 313 N LYS A 30 -2.338 -11.479 -1.470 1.00 11.11 N ATOM 314 CA LYS A 30 -2.156 -12.500 -2.495 1.00 11.12 C ATOM 315 C LYS A 30 -3.383 -12.590 -3.397 1.00 44.42 C ATOM 316 O LYS A 30 -3.777 -13.677 -3.817 1.00 24.44 O ATOM 317 CB LYS A 30 -1.886 -13.860 -1.847 1.00 1.31 C ATOM 318 CG LYS A 30 -0.714 -13.851 -0.880 1.00 54.12 C ATOM 319 CD LYS A 30 0.613 -13.955 -1.612 1.00 22.00 C ATOM 320 CE LYS A 30 1.784 -13.664 -0.686 1.00 23.30 C ATOM 321 NZ LYS A 30 1.994 -14.758 0.303 1.00 42.31 N ATOM 0 H LYS A 30 -1.657 -10.720 -1.506 1.00 11.11 H new ATOM 0 HA LYS A 30 -1.298 -12.218 -3.105 1.00 11.12 H new ATOM 0 HB2 LYS A 30 -2.781 -14.185 -1.317 1.00 1.31 H new ATOM 0 HB3 LYS A 30 -1.695 -14.594 -2.629 1.00 1.31 H new ATOM 0 HG2 LYS A 30 -0.735 -12.934 -0.290 1.00 54.12 H new ATOM 0 HG3 LYS A 30 -0.811 -14.682 -0.181 1.00 54.12 H new ATOM 0 HD2 LYS A 30 0.720 -14.955 -2.033 1.00 22.00 H new ATOM 0 HD3 LYS A 30 0.625 -13.255 -2.447 1.00 22.00 H new ATOM 0 HE2 LYS A 30 2.690 -13.530 -1.277 1.00 23.30 H new ATOM 0 HE3 LYS A 30 1.606 -12.727 -0.159 1.00 23.30 H new ATOM 0 HZ1 LYS A 30 2.801 -14.522 0.916 1.00 42.31 H new ATOM 0 HZ2 LYS A 30 1.139 -14.869 0.884 1.00 42.31 H new ATOM 0 HZ3 LYS A 30 2.189 -15.647 -0.199 1.00 42.31 H new ATOM 335 N GLN A 31 -3.980 -11.440 -3.692 1.00 41.44 N ATOM 336 CA GLN A 31 -5.161 -11.390 -4.546 1.00 50.20 C ATOM 337 C GLN A 31 -4.848 -10.698 -5.869 1.00 30.13 C ATOM 338 O GLN A 31 -3.795 -10.080 -6.023 1.00 64.54 O ATOM 339 CB GLN A 31 -6.301 -10.661 -3.833 1.00 12.11 C ATOM 340 CG GLN A 31 -6.795 -11.376 -2.586 1.00 25.15 C ATOM 341 CD GLN A 31 -7.841 -12.429 -2.892 1.00 14.11 C ATOM 342 OE1 GLN A 31 -8.916 -12.121 -3.409 1.00 3.33 O ATOM 343 NE2 GLN A 31 -7.533 -13.681 -2.574 1.00 51.22 N ATOM 0 H GLN A 31 -3.666 -10.531 -3.353 1.00 41.44 H new ATOM 0 HA GLN A 31 -5.469 -12.414 -4.757 1.00 50.20 H new ATOM 0 HB2 GLN A 31 -5.966 -9.660 -3.559 1.00 12.11 H new ATOM 0 HB3 GLN A 31 -7.133 -10.540 -4.526 1.00 12.11 H new ATOM 0 HG2 GLN A 31 -5.950 -11.845 -2.082 1.00 25.15 H new ATOM 0 HG3 GLN A 31 -7.213 -10.645 -1.894 1.00 25.15 H new ATOM 0 HE21 GLN A 31 -6.631 -13.892 -2.147 1.00 51.22 H new ATOM 0 HE22 GLN A 31 -8.199 -14.432 -2.757 1.00 51.22 H new ATOM 352 N SER A 32 -5.770 -10.806 -6.820 1.00 61.42 N ATOM 353 CA SER A 32 -5.590 -10.195 -8.132 1.00 13.23 C ATOM 354 C SER A 32 -6.890 -9.561 -8.618 1.00 71.01 C ATOM 355 O SER A 32 -7.982 -10.032 -8.300 1.00 34.42 O ATOM 356 CB SER A 32 -5.108 -11.237 -9.142 1.00 74.34 C ATOM 357 OG SER A 32 -6.195 -11.779 -9.873 1.00 62.13 O ATOM 0 H SER A 32 -6.649 -11.311 -6.707 1.00 61.42 H new ATOM 0 HA SER A 32 -4.836 -9.413 -8.041 1.00 13.23 H new ATOM 0 HB2 SER A 32 -4.395 -10.780 -9.829 1.00 74.34 H new ATOM 0 HB3 SER A 32 -4.581 -12.036 -8.621 1.00 74.34 H new ATOM 0 HG SER A 32 -5.861 -12.442 -10.513 1.00 62.13 H new ATOM 363 N THR A 33 -6.764 -8.488 -9.393 1.00 13.35 N ATOM 364 CA THR A 33 -7.927 -7.787 -9.923 1.00 32.33 C ATOM 365 C THR A 33 -7.610 -7.129 -11.261 1.00 21.33 C ATOM 366 O THR A 33 -6.461 -7.123 -11.703 1.00 31.31 O ATOM 367 CB THR A 33 -8.431 -6.712 -8.941 1.00 72.25 C ATOM 368 OG1 THR A 33 -9.685 -6.187 -9.392 1.00 21.13 O ATOM 369 CG2 THR A 33 -7.420 -5.583 -8.810 1.00 54.01 C ATOM 0 H THR A 33 -5.868 -8.086 -9.668 1.00 13.35 H new ATOM 0 HA THR A 33 -8.708 -8.534 -10.065 1.00 32.33 H new ATOM 0 HB THR A 33 -8.562 -7.176 -7.963 1.00 72.25 H new ATOM 0 HG1 THR A 33 -10.077 -5.627 -8.690 1.00 21.13 H new ATOM 0 HG21 THR A 33 -7.797 -4.836 -8.112 1.00 54.01 H new ATOM 0 HG22 THR A 33 -6.475 -5.982 -8.440 1.00 54.01 H new ATOM 0 HG23 THR A 33 -7.262 -5.121 -9.785 1.00 54.01 H new ATOM 377 N TRP A 34 -8.634 -6.576 -11.900 1.00 10.12 N ATOM 378 CA TRP A 34 -8.463 -5.914 -13.188 1.00 51.02 C ATOM 379 C TRP A 34 -8.419 -4.399 -13.020 1.00 62.24 C ATOM 380 O TRP A 34 -7.920 -3.685 -13.889 1.00 51.41 O ATOM 381 CB TRP A 34 -9.598 -6.301 -14.138 1.00 64.32 C ATOM 382 CG TRP A 34 -9.775 -7.783 -14.279 1.00 44.11 C ATOM 383 CD1 TRP A 34 -10.820 -8.531 -13.817 1.00 63.05 C ATOM 384 CD2 TRP A 34 -8.879 -8.695 -14.924 1.00 31.44 C ATOM 385 NE1 TRP A 34 -10.628 -9.854 -14.136 1.00 41.22 N ATOM 386 CE2 TRP A 34 -9.445 -9.981 -14.816 1.00 13.24 C ATOM 387 CE3 TRP A 34 -7.656 -8.552 -15.583 1.00 44.21 C ATOM 388 CZ2 TRP A 34 -8.828 -11.112 -15.342 1.00 23.44 C ATOM 389 CZ3 TRP A 34 -7.044 -9.676 -16.104 1.00 42.13 C ATOM 390 CH2 TRP A 34 -7.630 -10.943 -15.982 1.00 54.50 C ATOM 0 H TRP A 34 -9.591 -6.573 -11.548 1.00 10.12 H new ATOM 0 HA TRP A 34 -7.514 -6.241 -13.614 1.00 51.02 H new ATOM 0 HB2 TRP A 34 -10.529 -5.864 -13.777 1.00 64.32 H new ATOM 0 HB3 TRP A 34 -9.403 -5.870 -15.120 1.00 64.32 H new ATOM 0 HD1 TRP A 34 -11.672 -8.140 -13.280 1.00 63.05 H new ATOM 0 HE1 TRP A 34 -11.263 -10.618 -13.904 1.00 41.22 H new ATOM 0 HE3 TRP A 34 -7.197 -7.580 -15.684 1.00 44.21 H new ATOM 0 HZ2 TRP A 34 -9.279 -12.089 -15.248 1.00 23.44 H new ATOM 0 HZ3 TRP A 34 -6.097 -9.576 -16.614 1.00 42.13 H new ATOM 0 HH2 TRP A 34 -7.127 -11.802 -16.401 1.00 54.50 H new ATOM 401 N GLU A 35 -8.943 -3.917 -11.898 1.00 53.32 N ATOM 402 CA GLU A 35 -8.963 -2.486 -11.619 1.00 11.34 C ATOM 403 C GLU A 35 -7.733 -2.071 -10.817 1.00 0.15 C ATOM 404 O GLU A 35 -7.130 -2.885 -10.117 1.00 63.22 O ATOM 405 CB GLU A 35 -10.234 -2.110 -10.854 1.00 73.41 C ATOM 406 CG GLU A 35 -10.402 -2.864 -9.545 1.00 52.42 C ATOM 407 CD GLU A 35 -11.365 -2.177 -8.596 1.00 53.04 C ATOM 408 OE1 GLU A 35 -12.083 -1.257 -9.041 1.00 43.13 O ATOM 409 OE2 GLU A 35 -11.401 -2.561 -7.408 1.00 54.34 O ATOM 0 H GLU A 35 -9.359 -4.496 -11.168 1.00 53.32 H new ATOM 0 HA GLU A 35 -8.951 -1.956 -12.572 1.00 11.34 H new ATOM 0 HB2 GLU A 35 -10.221 -1.040 -10.648 1.00 73.41 H new ATOM 0 HB3 GLU A 35 -11.100 -2.302 -11.488 1.00 73.41 H new ATOM 0 HG2 GLU A 35 -10.761 -3.872 -9.754 1.00 52.42 H new ATOM 0 HG3 GLU A 35 -9.431 -2.965 -9.061 1.00 52.42 H new ATOM 416 N LYS A 36 -7.366 -0.798 -10.923 1.00 62.43 N ATOM 417 CA LYS A 36 -6.209 -0.273 -10.209 1.00 4.13 C ATOM 418 C LYS A 36 -6.530 -0.063 -8.732 1.00 71.04 C ATOM 419 O LYS A 36 -7.683 0.125 -8.344 1.00 72.41 O ATOM 420 CB LYS A 36 -5.753 1.047 -10.835 1.00 23.10 C ATOM 421 CG LYS A 36 -6.866 2.071 -10.974 1.00 71.43 C ATOM 422 CD LYS A 36 -7.278 2.253 -12.426 1.00 22.25 C ATOM 423 CE LYS A 36 -6.388 3.262 -13.135 1.00 23.21 C ATOM 424 NZ LYS A 36 -6.304 2.996 -14.598 1.00 33.13 N ATOM 0 H LYS A 36 -7.854 -0.111 -11.497 1.00 62.43 H new ATOM 0 HA LYS A 36 -5.403 -1.003 -10.288 1.00 4.13 H new ATOM 0 HB2 LYS A 36 -4.954 1.471 -10.226 1.00 23.10 H new ATOM 0 HB3 LYS A 36 -5.331 0.846 -11.820 1.00 23.10 H new ATOM 0 HG2 LYS A 36 -7.728 1.755 -10.387 1.00 71.43 H new ATOM 0 HG3 LYS A 36 -6.536 3.026 -10.566 1.00 71.43 H new ATOM 0 HD2 LYS A 36 -7.227 1.295 -12.943 1.00 22.25 H new ATOM 0 HD3 LYS A 36 -8.315 2.585 -12.472 1.00 22.25 H new ATOM 0 HE2 LYS A 36 -6.776 4.267 -12.970 1.00 23.21 H new ATOM 0 HE3 LYS A 36 -5.388 3.231 -12.702 1.00 23.21 H new ATOM 0 HZ1 LYS A 36 -5.688 3.705 -15.045 1.00 33.13 H new ATOM 0 HZ2 LYS A 36 -5.910 2.047 -14.756 1.00 33.13 H new ATOM 0 HZ3 LYS A 36 -7.255 3.050 -15.016 1.00 33.13 H new ATOM 438 N PRO A 37 -5.488 -0.093 -7.889 1.00 23.42 N ATOM 439 CA PRO A 37 -5.634 0.094 -6.442 1.00 74.33 C ATOM 440 C PRO A 37 -6.013 1.525 -6.078 1.00 43.44 C ATOM 441 O PRO A 37 -5.163 2.318 -5.671 1.00 61.25 O ATOM 442 CB PRO A 37 -4.245 -0.247 -5.898 1.00 20.02 C ATOM 443 CG PRO A 37 -3.318 0.020 -7.033 1.00 25.32 C ATOM 444 CD PRO A 37 -4.086 -0.312 -8.282 1.00 63.31 C ATOM 0 HA PRO A 37 -6.431 -0.524 -6.029 1.00 74.33 H new ATOM 0 HB2 PRO A 37 -3.997 0.367 -5.032 1.00 20.02 H new ATOM 0 HB3 PRO A 37 -4.190 -1.287 -5.578 1.00 20.02 H new ATOM 0 HG2 PRO A 37 -2.997 1.062 -7.038 1.00 25.32 H new ATOM 0 HG3 PRO A 37 -2.419 -0.591 -6.954 1.00 25.32 H new ATOM 0 HD2 PRO A 37 -3.797 0.330 -9.114 1.00 63.31 H new ATOM 0 HD3 PRO A 37 -3.913 -1.341 -8.598 1.00 63.31 H new