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 11 SER OG : rot -103:sc= 1.26 USER MOD Set 1.2: A 27 THR OG1 : rot 59:sc= 0.341 USER MOD Set 2.1: A 26 ASN : amide:sc= -1.94 K(o=-1.9,f=-8.5!) USER MOD Set 2.2: A 29 THR OG1 : rot -83:sc= 0.0853 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) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.851 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 -133:sc= 0.539 USER MOD Single : A 25 TYR OH : rot 180:sc= -0.12 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= -0.185 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 8 N SER A 11 2.017 -2.594 -1.737 1.00 14.12 N ATOM 9 CA SER A 11 2.722 -3.786 -2.191 1.00 70.54 C ATOM 10 C SER A 11 2.000 -4.428 -3.372 1.00 52.35 C ATOM 11 O SER A 11 2.057 -5.642 -3.563 1.00 73.44 O ATOM 12 CB SER A 11 2.850 -4.796 -1.049 1.00 3.53 C ATOM 13 OG SER A 11 4.079 -5.498 -1.124 1.00 74.13 O ATOM 0 HA SER A 11 3.719 -3.486 -2.515 1.00 70.54 H new ATOM 0 HB2 SER A 11 2.781 -4.278 -0.092 1.00 3.53 H new ATOM 0 HB3 SER A 11 2.021 -5.503 -1.090 1.00 3.53 H new ATOM 0 HG SER A 11 3.921 -6.396 -1.483 1.00 74.13 H new ATOM 19 N TRP A 12 1.321 -3.602 -4.161 1.00 64.43 N ATOM 20 CA TRP A 12 0.587 -4.088 -5.324 1.00 43.04 C ATOM 21 C TRP A 12 1.479 -4.109 -6.561 1.00 31.10 C ATOM 22 O TRP A 12 1.989 -3.073 -6.990 1.00 32.25 O ATOM 23 CB TRP A 12 -0.640 -3.212 -5.580 1.00 73.24 C ATOM 24 CG TRP A 12 -1.658 -3.280 -4.482 1.00 42.30 C ATOM 25 CD1 TRP A 12 -1.532 -2.782 -3.216 1.00 62.15 C ATOM 26 CD2 TRP A 12 -2.955 -3.881 -4.551 1.00 71.44 C ATOM 27 NE1 TRP A 12 -2.673 -3.038 -2.495 1.00 22.21 N ATOM 28 CE2 TRP A 12 -3.561 -3.711 -3.291 1.00 54.45 C ATOM 29 CE3 TRP A 12 -3.664 -4.546 -5.556 1.00 13.25 C ATOM 30 CZ2 TRP A 12 -4.841 -4.182 -3.012 1.00 14.32 C ATOM 31 CZ3 TRP A 12 -4.934 -5.013 -5.276 1.00 75.02 C ATOM 32 CH2 TRP A 12 -5.513 -4.829 -4.013 1.00 41.44 C ATOM 0 H TRP A 12 1.264 -2.594 -4.017 1.00 64.43 H new ATOM 0 HA TRP A 12 0.261 -5.107 -5.117 1.00 43.04 H new ATOM 0 HB2 TRP A 12 -0.319 -2.178 -5.705 1.00 73.24 H new ATOM 0 HB3 TRP A 12 -1.106 -3.517 -6.517 1.00 73.24 H new ATOM 0 HD1 TRP A 12 -0.663 -2.263 -2.838 1.00 62.15 H new ATOM 0 HE1 TRP A 12 -2.833 -2.770 -1.524 1.00 22.21 H new ATOM 0 HE3 TRP A 12 -3.227 -4.692 -6.533 1.00 13.25 H new ATOM 0 HZ2 TRP A 12 -5.288 -4.042 -2.039 1.00 14.32 H new ATOM 0 HZ3 TRP A 12 -5.491 -5.529 -6.044 1.00 75.02 H new ATOM 0 HH2 TRP A 12 -6.508 -5.205 -3.826 1.00 41.44 H new ATOM 43 N THR A 13 1.664 -5.295 -7.132 1.00 73.40 N ATOM 44 CA THR A 13 2.495 -5.451 -8.319 1.00 73.01 C ATOM 45 C THR A 13 1.657 -5.379 -9.590 1.00 75.33 C ATOM 46 O THR A 13 0.540 -5.895 -9.638 1.00 3.21 O ATOM 47 CB THR A 13 3.261 -6.787 -8.298 1.00 34.35 C ATOM 48 OG1 THR A 13 2.342 -7.876 -8.151 1.00 22.01 O ATOM 49 CG2 THR A 13 4.272 -6.813 -7.161 1.00 75.31 C ATOM 0 H THR A 13 1.249 -6.162 -6.791 1.00 73.40 H new ATOM 0 HA THR A 13 3.212 -4.630 -8.312 1.00 73.01 H new ATOM 0 HB THR A 13 3.797 -6.889 -9.242 1.00 34.35 H new ATOM 0 HG1 THR A 13 2.836 -8.722 -8.140 1.00 22.01 H new ATOM 0 HG21 THR A 13 4.801 -7.766 -7.166 1.00 75.31 H new ATOM 0 HG22 THR A 13 4.987 -6.001 -7.291 1.00 75.31 H new ATOM 0 HG23 THR A 13 3.753 -6.691 -6.210 1.00 75.31 H new ATOM 57 N GLU A 14 2.203 -4.737 -10.618 1.00 74.45 N ATOM 58 CA GLU A 14 1.503 -4.599 -11.890 1.00 61.04 C ATOM 59 C GLU A 14 2.005 -5.626 -12.902 1.00 13.13 C ATOM 60 O GLU A 14 3.142 -5.550 -13.369 1.00 13.04 O ATOM 61 CB GLU A 14 1.687 -3.186 -12.448 1.00 22.00 C ATOM 62 CG GLU A 14 0.411 -2.583 -13.011 1.00 2.23 C ATOM 63 CD GLU A 14 0.497 -1.077 -13.166 1.00 11.22 C ATOM 64 OE1 GLU A 14 1.526 -0.496 -12.762 1.00 14.21 O ATOM 65 OE2 GLU A 14 -0.466 -0.480 -13.692 1.00 3.42 O ATOM 0 H GLU A 14 3.127 -4.305 -10.595 1.00 74.45 H new ATOM 0 HA GLU A 14 0.442 -4.777 -11.713 1.00 61.04 H new ATOM 0 HB2 GLU A 14 2.067 -2.539 -11.657 1.00 22.00 H new ATOM 0 HB3 GLU A 14 2.444 -3.210 -13.232 1.00 22.00 H new ATOM 0 HG2 GLU A 14 0.198 -3.033 -13.981 1.00 2.23 H new ATOM 0 HG3 GLU A 14 -0.424 -2.830 -12.355 1.00 2.23 H new ATOM 72 N HIS A 15 1.148 -6.587 -13.235 1.00 45.51 N ATOM 73 CA HIS A 15 1.504 -7.629 -14.191 1.00 32.41 C ATOM 74 C HIS A 15 0.387 -7.836 -15.210 1.00 31.25 C ATOM 75 O HIS A 15 -0.778 -7.996 -14.845 1.00 73.54 O ATOM 76 CB HIS A 15 1.794 -8.942 -13.462 1.00 2.54 C ATOM 77 CG HIS A 15 3.233 -9.354 -13.521 1.00 73.33 C ATOM 78 ND1 HIS A 15 3.680 -10.419 -14.275 1.00 15.00 N ATOM 79 CD2 HIS A 15 4.328 -8.837 -12.917 1.00 32.45 C ATOM 80 CE1 HIS A 15 4.987 -10.540 -14.130 1.00 30.31 C ATOM 81 NE2 HIS A 15 5.405 -9.592 -13.311 1.00 21.22 N ATOM 0 H HIS A 15 0.204 -6.665 -12.857 1.00 45.51 H new ATOM 0 HA HIS A 15 2.401 -7.310 -14.721 1.00 32.41 H new ATOM 0 HB2 HIS A 15 1.496 -8.842 -12.418 1.00 2.54 H new ATOM 0 HB3 HIS A 15 1.180 -9.732 -13.895 1.00 2.54 H new ATOM 0 HD2 HIS A 15 4.351 -7.988 -12.249 1.00 32.45 H new ATOM 0 HE1 HIS A 15 5.608 -11.287 -14.601 1.00 30.31 H new ATOM 0 HE2 HIS A 15 6.371 -9.445 -13.019 1.00 21.22 H new ATOM 89 N LYS A 16 0.750 -7.831 -16.488 1.00 0.23 N ATOM 90 CA LYS A 16 -0.220 -8.018 -17.560 1.00 31.21 C ATOM 91 C LYS A 16 -0.209 -9.460 -18.058 1.00 11.02 C ATOM 92 O LYS A 16 0.850 -10.074 -18.187 1.00 51.13 O ATOM 93 CB LYS A 16 0.080 -7.065 -18.719 1.00 53.00 C ATOM 94 CG LYS A 16 1.531 -7.089 -19.166 1.00 40.33 C ATOM 95 CD LYS A 16 1.735 -6.287 -20.441 1.00 71.31 C ATOM 96 CE LYS A 16 1.187 -7.022 -21.655 1.00 22.20 C ATOM 97 NZ LYS A 16 1.700 -6.447 -22.929 1.00 54.24 N ATOM 0 H LYS A 16 1.710 -7.699 -16.807 1.00 0.23 H new ATOM 0 HA LYS A 16 -1.211 -7.797 -17.163 1.00 31.21 H new ATOM 0 HB2 LYS A 16 -0.556 -7.324 -19.565 1.00 53.00 H new ATOM 0 HB3 LYS A 16 -0.183 -6.050 -18.421 1.00 53.00 H new ATOM 0 HG2 LYS A 16 2.163 -6.684 -18.375 1.00 40.33 H new ATOM 0 HG3 LYS A 16 1.845 -8.120 -19.329 1.00 40.33 H new ATOM 0 HD2 LYS A 16 1.242 -5.320 -20.347 1.00 71.31 H new ATOM 0 HD3 LYS A 16 2.798 -6.090 -20.582 1.00 71.31 H new ATOM 0 HE2 LYS A 16 1.460 -8.075 -21.596 1.00 22.20 H new ATOM 0 HE3 LYS A 16 0.098 -6.974 -21.647 1.00 22.20 H new ATOM 0 HZ1 LYS A 16 1.304 -6.975 -23.733 1.00 54.24 H new ATOM 0 HZ2 LYS A 16 1.418 -5.448 -22.998 1.00 54.24 H new ATOM 0 HZ3 LYS A 16 2.738 -6.515 -22.948 1.00 54.24 H new ATOM 111 N SER A 17 -1.394 -9.994 -18.337 1.00 20.04 N ATOM 112 CA SER A 17 -1.520 -11.365 -18.818 1.00 54.42 C ATOM 113 C SER A 17 -0.826 -11.533 -20.166 1.00 53.24 C ATOM 114 O SER A 17 -0.527 -10.564 -20.865 1.00 15.11 O ATOM 115 CB SER A 17 -2.996 -11.751 -18.940 1.00 2.23 C ATOM 116 OG SER A 17 -3.375 -11.896 -20.297 1.00 41.14 O ATOM 0 H SER A 17 -2.280 -9.498 -18.238 1.00 20.04 H new ATOM 0 HA SER A 17 -1.038 -12.024 -18.096 1.00 54.42 H new ATOM 0 HB2 SER A 17 -3.176 -12.685 -18.407 1.00 2.23 H new ATOM 0 HB3 SER A 17 -3.615 -10.989 -18.466 1.00 2.23 H new ATOM 0 HG SER A 17 -4.322 -12.144 -20.348 1.00 41.14 H new ATOM 122 N PRO A 18 -0.563 -12.793 -20.542 1.00 60.22 N ATOM 123 CA PRO A 18 0.098 -13.120 -21.809 1.00 4.20 C ATOM 124 C PRO A 18 -0.791 -12.842 -23.016 1.00 33.02 C ATOM 125 O PRO A 18 -0.371 -13.010 -24.161 1.00 2.23 O ATOM 126 CB PRO A 18 0.380 -14.619 -21.686 1.00 33.41 C ATOM 127 CG PRO A 18 -0.646 -15.120 -20.728 1.00 40.15 C ATOM 128 CD PRO A 18 -0.891 -13.997 -19.759 1.00 51.44 C ATOM 0 HA PRO A 18 0.991 -12.516 -21.970 1.00 4.20 H new ATOM 0 HB2 PRO A 18 0.297 -15.118 -22.652 1.00 33.41 H new ATOM 0 HB3 PRO A 18 1.389 -14.803 -21.318 1.00 33.41 H new ATOM 0 HG2 PRO A 18 -1.564 -15.394 -21.248 1.00 40.15 H new ATOM 0 HG3 PRO A 18 -0.294 -16.012 -20.210 1.00 40.15 H new ATOM 0 HD2 PRO A 18 -1.925 -13.983 -19.414 1.00 51.44 H new ATOM 0 HD3 PRO A 18 -0.261 -14.085 -18.874 1.00 51.44 H new ATOM 136 N ASP A 19 -2.022 -12.416 -22.752 1.00 63.33 N ATOM 137 CA ASP A 19 -2.971 -12.114 -23.818 1.00 4.55 C ATOM 138 C ASP A 19 -3.095 -10.607 -24.023 1.00 25.00 C ATOM 139 O ASP A 19 -3.780 -10.149 -24.936 1.00 32.10 O ATOM 140 CB ASP A 19 -4.341 -12.711 -23.494 1.00 61.11 C ATOM 141 CG ASP A 19 -5.277 -12.691 -24.686 1.00 53.21 C ATOM 142 OD1 ASP A 19 -4.810 -12.382 -25.803 1.00 14.03 O ATOM 143 OD2 ASP A 19 -6.477 -12.985 -24.503 1.00 1.43 O ATOM 0 H ASP A 19 -2.386 -12.272 -21.810 1.00 63.33 H new ATOM 0 HA ASP A 19 -2.598 -12.559 -24.740 1.00 4.55 H new ATOM 0 HB2 ASP A 19 -4.215 -13.738 -23.152 1.00 61.11 H new ATOM 0 HB3 ASP A 19 -4.792 -12.154 -22.672 1.00 61.11 H new ATOM 148 N GLY A 20 -2.426 -9.841 -23.166 1.00 13.21 N ATOM 149 CA GLY A 20 -2.476 -8.394 -23.270 1.00 22.23 C ATOM 150 C GLY A 20 -3.516 -7.782 -22.352 1.00 63.40 C ATOM 151 O GLY A 20 -4.369 -7.013 -22.795 1.00 61.43 O ATOM 0 H GLY A 20 -1.851 -10.196 -22.402 1.00 13.21 H new ATOM 0 HA2 GLY A 20 -1.496 -7.982 -23.030 1.00 22.23 H new ATOM 0 HA3 GLY A 20 -2.696 -8.114 -24.300 1.00 22.23 H new ATOM 155 N ARG A 21 -3.446 -8.125 -21.070 1.00 33.11 N ATOM 156 CA ARG A 21 -4.391 -7.606 -20.088 1.00 70.41 C ATOM 157 C ARG A 21 -3.674 -7.209 -18.801 1.00 52.31 C ATOM 158 O ARG A 21 -3.326 -8.060 -17.983 1.00 25.24 O ATOM 159 CB ARG A 21 -5.467 -8.650 -19.783 1.00 72.15 C ATOM 160 CG ARG A 21 -6.703 -8.073 -19.114 1.00 14.43 C ATOM 161 CD ARG A 21 -7.526 -7.241 -20.085 1.00 74.33 C ATOM 162 NE ARG A 21 -8.864 -6.963 -19.570 1.00 54.14 N ATOM 163 CZ ARG A 21 -9.855 -7.848 -19.580 1.00 63.23 C ATOM 164 NH1 ARG A 21 -9.658 -9.062 -20.076 1.00 30.23 N ATOM 165 NH2 ARG A 21 -11.045 -7.520 -19.093 1.00 64.04 N ATOM 0 H ARG A 21 -2.745 -8.760 -20.687 1.00 33.11 H new ATOM 0 HA ARG A 21 -4.864 -6.719 -20.509 1.00 70.41 H new ATOM 0 HB2 ARG A 21 -5.762 -9.138 -20.712 1.00 72.15 H new ATOM 0 HB3 ARG A 21 -5.042 -9.420 -19.139 1.00 72.15 H new ATOM 0 HG2 ARG A 21 -7.315 -8.883 -18.718 1.00 14.43 H new ATOM 0 HG3 ARG A 21 -6.405 -7.456 -18.267 1.00 14.43 H new ATOM 0 HD2 ARG A 21 -7.011 -6.301 -20.283 1.00 74.33 H new ATOM 0 HD3 ARG A 21 -7.606 -7.767 -21.036 1.00 74.33 H new ATOM 0 HE ARG A 21 -9.048 -6.038 -19.181 1.00 54.14 H new ATOM 0 HH11 ARG A 21 -8.744 -9.318 -20.451 1.00 30.23 H new ATOM 0 HH12 ARG A 21 -10.420 -9.740 -20.083 1.00 30.23 H new ATOM 0 HH21 ARG A 21 -11.200 -6.587 -18.710 1.00 64.04 H new ATOM 0 HH22 ARG A 21 -11.805 -8.201 -19.101 1.00 64.04 H new ATOM 179 N THR A 22 -3.456 -5.909 -18.629 1.00 14.45 N ATOM 180 CA THR A 22 -2.780 -5.398 -17.443 1.00 0.30 C ATOM 181 C THR A 22 -3.636 -5.588 -16.196 1.00 74.24 C ATOM 182 O THR A 22 -4.713 -5.002 -16.075 1.00 65.22 O ATOM 183 CB THR A 22 -2.436 -3.904 -17.592 1.00 51.34 C ATOM 184 OG1 THR A 22 -1.920 -3.649 -18.903 1.00 50.55 O ATOM 185 CG2 THR A 22 -1.416 -3.476 -16.548 1.00 63.32 C ATOM 0 H THR A 22 -3.738 -5.191 -19.296 1.00 14.45 H new ATOM 0 HA THR A 22 -1.857 -5.968 -17.337 1.00 0.30 H new ATOM 0 HB THR A 22 -3.349 -3.327 -17.442 1.00 51.34 H new ATOM 0 HG1 THR A 22 -1.705 -2.697 -18.991 1.00 50.55 H new ATOM 0 HG21 THR A 22 -1.189 -2.417 -16.674 1.00 63.32 H new ATOM 0 HG22 THR A 22 -1.823 -3.644 -15.551 1.00 63.32 H new ATOM 0 HG23 THR A 22 -0.504 -4.060 -16.670 1.00 63.32 H new ATOM 193 N TYR A 23 -3.152 -6.410 -15.272 1.00 14.12 N ATOM 194 CA TYR A 23 -3.875 -6.679 -14.034 1.00 51.23 C ATOM 195 C TYR A 23 -2.982 -6.445 -12.820 1.00 23.01 C ATOM 196 O TYR A 23 -1.765 -6.625 -12.886 1.00 14.12 O ATOM 197 CB TYR A 23 -4.399 -8.116 -14.027 1.00 0.21 C ATOM 198 CG TYR A 23 -3.306 -9.159 -14.071 1.00 64.25 C ATOM 199 CD1 TYR A 23 -2.592 -9.496 -12.928 1.00 33.12 C ATOM 200 CD2 TYR A 23 -2.986 -9.809 -15.258 1.00 14.04 C ATOM 201 CE1 TYR A 23 -1.592 -10.448 -12.964 1.00 71.12 C ATOM 202 CE2 TYR A 23 -1.989 -10.763 -15.303 1.00 63.41 C ATOM 203 CZ TYR A 23 -1.294 -11.079 -14.154 1.00 31.10 C ATOM 204 OH TYR A 23 -0.299 -12.029 -14.194 1.00 74.11 O ATOM 0 H TYR A 23 -2.262 -6.902 -15.356 1.00 14.12 H new ATOM 0 HA TYR A 23 -4.719 -5.991 -13.979 1.00 51.23 H new ATOM 0 HB2 TYR A 23 -5.001 -8.270 -13.131 1.00 0.21 H new ATOM 0 HB3 TYR A 23 -5.059 -8.257 -14.883 1.00 0.21 H new ATOM 0 HD1 TYR A 23 -2.823 -9.005 -11.994 1.00 33.12 H new ATOM 0 HD2 TYR A 23 -3.527 -9.563 -16.160 1.00 14.04 H new ATOM 0 HE1 TYR A 23 -1.047 -10.697 -12.066 1.00 71.12 H new ATOM 0 HE2 TYR A 23 -1.754 -11.259 -16.233 1.00 63.41 H new ATOM 0 HH TYR A 23 -0.216 -12.377 -15.106 1.00 74.11 H new ATOM 214 N TYR A 24 -3.594 -6.044 -11.712 1.00 13.52 N ATOM 215 CA TYR A 24 -2.856 -5.783 -10.482 1.00 0.02 C ATOM 216 C TYR A 24 -2.977 -6.956 -9.515 1.00 34.55 C ATOM 217 O TYR A 24 -3.997 -7.646 -9.482 1.00 0.12 O ATOM 218 CB TYR A 24 -3.367 -4.504 -9.816 1.00 74.14 C ATOM 219 CG TYR A 24 -3.341 -3.296 -10.726 1.00 21.25 C ATOM 220 CD1 TYR A 24 -4.340 -3.090 -11.669 1.00 0.34 C ATOM 221 CD2 TYR A 24 -2.317 -2.361 -10.641 1.00 2.15 C ATOM 222 CE1 TYR A 24 -4.319 -1.988 -12.502 1.00 11.14 C ATOM 223 CE2 TYR A 24 -2.289 -1.255 -11.468 1.00 64.35 C ATOM 224 CZ TYR A 24 -3.292 -1.074 -12.398 1.00 3.43 C ATOM 225 OH TYR A 24 -3.268 0.026 -13.225 1.00 31.03 O ATOM 0 H TYR A 24 -4.600 -5.892 -11.640 1.00 13.52 H new ATOM 0 HA TYR A 24 -1.805 -5.655 -10.740 1.00 0.02 H new ATOM 0 HB2 TYR A 24 -4.388 -4.667 -9.471 1.00 74.14 H new ATOM 0 HB3 TYR A 24 -2.762 -4.297 -8.934 1.00 74.14 H new ATOM 0 HD1 TYR A 24 -5.147 -3.803 -11.752 1.00 0.34 H new ATOM 0 HD2 TYR A 24 -1.529 -2.501 -9.916 1.00 2.15 H new ATOM 0 HE1 TYR A 24 -5.103 -1.843 -13.231 1.00 11.14 H new ATOM 0 HE2 TYR A 24 -1.487 -0.536 -11.387 1.00 64.35 H new ATOM 0 HH TYR A 24 -2.368 0.136 -13.597 1.00 31.03 H new ATOM 235 N TYR A 25 -1.930 -7.177 -8.728 1.00 11.42 N ATOM 236 CA TYR A 25 -1.917 -8.267 -7.760 1.00 61.21 C ATOM 237 C TYR A 25 -1.289 -7.820 -6.444 1.00 11.25 C ATOM 238 O TYR A 25 -0.128 -7.417 -6.402 1.00 45.03 O ATOM 239 CB TYR A 25 -1.151 -9.466 -8.322 1.00 22.12 C ATOM 240 CG TYR A 25 -1.036 -10.620 -7.352 1.00 35.24 C ATOM 241 CD1 TYR A 25 -0.031 -10.651 -6.393 1.00 53.01 C ATOM 242 CD2 TYR A 25 -1.935 -11.680 -7.393 1.00 42.51 C ATOM 243 CE1 TYR A 25 0.077 -11.704 -5.505 1.00 42.24 C ATOM 244 CE2 TYR A 25 -1.835 -12.736 -6.508 1.00 42.24 C ATOM 245 CZ TYR A 25 -0.827 -12.744 -5.567 1.00 0.42 C ATOM 246 OH TYR A 25 -0.723 -13.794 -4.683 1.00 52.43 O ATOM 0 H TYR A 25 -1.079 -6.615 -8.742 1.00 11.42 H new ATOM 0 HA TYR A 25 -2.949 -8.561 -7.568 1.00 61.21 H new ATOM 0 HB2 TYR A 25 -1.649 -9.812 -9.228 1.00 22.12 H new ATOM 0 HB3 TYR A 25 -0.150 -9.144 -8.611 1.00 22.12 H new ATOM 0 HD1 TYR A 25 0.678 -9.838 -6.341 1.00 53.01 H new ATOM 0 HD2 TYR A 25 -2.725 -11.678 -8.129 1.00 42.51 H new ATOM 0 HE1 TYR A 25 0.865 -11.713 -4.766 1.00 42.24 H new ATOM 0 HE2 TYR A 25 -2.542 -13.551 -6.553 1.00 42.24 H new ATOM 0 HH TYR A 25 -1.437 -14.442 -4.860 1.00 52.43 H new ATOM 256 N ASN A 26 -2.068 -7.895 -5.369 1.00 4.32 N ATOM 257 CA ASN A 26 -1.589 -7.498 -4.049 1.00 53.15 C ATOM 258 C ASN A 26 -0.800 -8.627 -3.395 1.00 24.33 C ATOM 259 O ASN A 26 -1.297 -9.744 -3.248 1.00 21.40 O ATOM 260 CB ASN A 26 -2.766 -7.099 -3.156 1.00 43.34 C ATOM 261 CG ASN A 26 -2.314 -6.515 -1.832 1.00 1.03 C ATOM 262 OD1 ASN A 26 -2.793 -6.912 -0.770 1.00 33.53 O ATOM 263 ND2 ASN A 26 -1.387 -5.566 -1.889 1.00 25.21 N ATOM 0 H ASN A 26 -3.032 -8.227 -5.386 1.00 4.32 H new ATOM 0 HA ASN A 26 -0.928 -6.640 -4.172 1.00 53.15 H new ATOM 0 HB2 ASN A 26 -3.385 -6.370 -3.679 1.00 43.34 H new ATOM 0 HB3 ASN A 26 -3.391 -7.973 -2.970 1.00 43.34 H new ATOM 0 HD21 ASN A 26 -1.044 -5.136 -1.030 1.00 25.21 H new ATOM 0 HD22 ASN A 26 -1.018 -5.267 -2.792 1.00 25.21 H new ATOM 270 N THR A 27 0.435 -8.329 -3.002 1.00 12.43 N ATOM 271 CA THR A 27 1.294 -9.318 -2.363 1.00 50.42 C ATOM 272 C THR A 27 0.970 -9.451 -0.880 1.00 22.24 C ATOM 273 O THR A 27 1.405 -10.397 -0.223 1.00 73.15 O ATOM 274 CB THR A 27 2.783 -8.955 -2.522 1.00 15.45 C ATOM 275 OG1 THR A 27 3.111 -7.852 -1.669 1.00 42.23 O ATOM 276 CG2 THR A 27 3.102 -8.599 -3.966 1.00 1.23 C ATOM 0 H THR A 27 0.863 -7.410 -3.115 1.00 12.43 H new ATOM 0 HA THR A 27 1.105 -10.270 -2.860 1.00 50.42 H new ATOM 0 HB THR A 27 3.379 -9.823 -2.239 1.00 15.45 H new ATOM 0 HG1 THR A 27 2.915 -8.089 -0.738 1.00 42.23 H new ATOM 0 HG21 THR A 27 4.159 -8.346 -4.054 1.00 1.23 H new ATOM 0 HG22 THR A 27 2.878 -9.450 -4.609 1.00 1.23 H new ATOM 0 HG23 THR A 27 2.498 -7.745 -4.272 1.00 1.23 H new ATOM 284 N GLU A 28 0.204 -8.498 -0.358 1.00 23.35 N ATOM 285 CA GLU A 28 -0.177 -8.511 1.050 1.00 60.01 C ATOM 286 C GLU A 28 -1.378 -9.424 1.280 1.00 51.31 C ATOM 287 O GLU A 28 -1.439 -10.152 2.271 1.00 62.41 O ATOM 288 CB GLU A 28 -0.501 -7.094 1.526 1.00 10.53 C ATOM 289 CG GLU A 28 -0.464 -6.936 3.037 1.00 12.11 C ATOM 290 CD GLU A 28 0.914 -6.568 3.552 1.00 71.21 C ATOM 291 OE1 GLU A 28 1.548 -5.669 2.962 1.00 52.41 O ATOM 292 OE2 GLU A 28 1.358 -7.181 4.546 1.00 42.44 O ATOM 0 H GLU A 28 -0.165 -7.708 -0.888 1.00 23.35 H new ATOM 0 HA GLU A 28 0.665 -8.896 1.625 1.00 60.01 H new ATOM 0 HB2 GLU A 28 0.209 -6.398 1.079 1.00 10.53 H new ATOM 0 HB3 GLU A 28 -1.491 -6.816 1.164 1.00 10.53 H new ATOM 0 HG2 GLU A 28 -1.177 -6.167 3.336 1.00 12.11 H new ATOM 0 HG3 GLU A 28 -0.785 -7.867 3.504 1.00 12.11 H new ATOM 299 N THR A 29 -2.334 -9.378 0.357 1.00 60.31 N ATOM 300 CA THR A 29 -3.534 -10.198 0.459 1.00 73.53 C ATOM 301 C THR A 29 -3.502 -11.347 -0.543 1.00 22.32 C ATOM 302 O THR A 29 -4.391 -12.199 -0.556 1.00 22.03 O ATOM 303 CB THR A 29 -4.807 -9.363 0.223 1.00 30.25 C ATOM 304 OG1 THR A 29 -4.855 -8.916 -1.136 1.00 33.20 O ATOM 305 CG2 THR A 29 -4.848 -8.164 1.159 1.00 61.22 C ATOM 0 H THR A 29 -2.300 -8.781 -0.470 1.00 60.31 H new ATOM 0 HA THR A 29 -3.555 -10.602 1.471 1.00 73.53 H new ATOM 0 HB THR A 29 -5.672 -9.994 0.428 1.00 30.25 H new ATOM 0 HG1 THR A 29 -4.315 -8.104 -1.233 1.00 33.20 H new ATOM 0 HG21 THR A 29 -5.755 -7.589 0.974 1.00 61.22 H new ATOM 0 HG22 THR A 29 -4.841 -8.509 2.193 1.00 61.22 H new ATOM 0 HG23 THR A 29 -3.977 -7.534 0.981 1.00 61.22 H new ATOM 313 N LYS A 30 -2.471 -11.366 -1.381 1.00 73.03 N ATOM 314 CA LYS A 30 -2.321 -12.412 -2.386 1.00 42.32 C ATOM 315 C LYS A 30 -3.536 -12.460 -3.307 1.00 63.03 C ATOM 316 O LYS A 30 -3.971 -13.535 -3.718 1.00 61.24 O ATOM 317 CB LYS A 30 -2.125 -13.771 -1.712 1.00 25.33 C ATOM 318 CG LYS A 30 -0.880 -13.846 -0.844 1.00 13.23 C ATOM 319 CD LYS A 30 0.344 -14.231 -1.656 1.00 63.25 C ATOM 320 CE LYS A 30 1.472 -14.727 -0.764 1.00 71.33 C ATOM 321 NZ LYS A 30 2.810 -14.430 -1.345 1.00 5.30 N ATOM 0 H LYS A 30 -1.727 -10.669 -1.384 1.00 73.03 H new ATOM 0 HA LYS A 30 -1.441 -12.181 -2.986 1.00 42.32 H new ATOM 0 HB2 LYS A 30 -2.999 -13.993 -1.099 1.00 25.33 H new ATOM 0 HB3 LYS A 30 -2.070 -14.543 -2.479 1.00 25.33 H new ATOM 0 HG2 LYS A 30 -0.711 -12.882 -0.365 1.00 13.23 H new ATOM 0 HG3 LYS A 30 -1.034 -14.575 -0.048 1.00 13.23 H new ATOM 0 HD2 LYS A 30 0.077 -15.008 -2.372 1.00 63.25 H new ATOM 0 HD3 LYS A 30 0.685 -13.371 -2.231 1.00 63.25 H new ATOM 0 HE2 LYS A 30 1.391 -14.260 0.218 1.00 71.33 H new ATOM 0 HE3 LYS A 30 1.371 -15.802 -0.615 1.00 71.33 H new ATOM 0 HZ1 LYS A 30 3.552 -14.784 -0.707 1.00 5.30 H new ATOM 0 HZ2 LYS A 30 2.898 -14.896 -2.271 1.00 5.30 H new ATOM 0 HZ3 LYS A 30 2.917 -13.402 -1.464 1.00 5.30 H new ATOM 335 N GLN A 31 -4.077 -11.289 -3.628 1.00 23.03 N ATOM 336 CA GLN A 31 -5.241 -11.199 -4.501 1.00 62.31 C ATOM 337 C GLN A 31 -4.882 -10.521 -5.819 1.00 64.21 C ATOM 338 O GLN A 31 -3.800 -9.951 -5.961 1.00 24.54 O ATOM 339 CB GLN A 31 -6.367 -10.430 -3.808 1.00 45.41 C ATOM 340 CG GLN A 31 -6.889 -11.113 -2.555 1.00 20.13 C ATOM 341 CD GLN A 31 -8.362 -10.846 -2.315 1.00 42.31 C ATOM 342 OE1 GLN A 31 -8.745 -9.758 -1.885 1.00 11.45 O ATOM 343 NE2 GLN A 31 -9.197 -11.840 -2.594 1.00 11.35 N ATOM 0 H GLN A 31 -3.728 -10.390 -3.297 1.00 23.03 H new ATOM 0 HA GLN A 31 -5.582 -12.212 -4.716 1.00 62.31 H new ATOM 0 HB2 GLN A 31 -6.008 -9.435 -3.546 1.00 45.41 H new ATOM 0 HB3 GLN A 31 -7.191 -10.298 -4.510 1.00 45.41 H new ATOM 0 HG2 GLN A 31 -6.727 -12.188 -2.638 1.00 20.13 H new ATOM 0 HG3 GLN A 31 -6.316 -10.770 -1.693 1.00 20.13 H new ATOM 0 HE21 GLN A 31 -8.835 -12.725 -2.949 1.00 11.35 H new ATOM 0 HE22 GLN A 31 -10.200 -11.718 -2.454 1.00 11.35 H new ATOM 352 N SER A 32 -5.796 -10.587 -6.781 1.00 71.13 N ATOM 353 CA SER A 32 -5.574 -9.983 -8.090 1.00 21.02 C ATOM 354 C SER A 32 -6.847 -9.319 -8.605 1.00 11.42 C ATOM 355 O SER A 32 -7.957 -9.774 -8.326 1.00 24.52 O ATOM 356 CB SER A 32 -5.097 -11.039 -9.088 1.00 65.33 C ATOM 357 OG SER A 32 -6.171 -11.513 -9.882 1.00 63.00 O ATOM 0 H SER A 32 -6.698 -11.053 -6.679 1.00 71.13 H new ATOM 0 HA SER A 32 -4.804 -9.219 -7.984 1.00 21.02 H new ATOM 0 HB2 SER A 32 -4.326 -10.614 -9.730 1.00 65.33 H new ATOM 0 HB3 SER A 32 -4.642 -11.872 -8.551 1.00 65.33 H new ATOM 0 HG SER A 32 -5.839 -12.186 -10.513 1.00 63.00 H new ATOM 363 N THR A 33 -6.679 -8.237 -9.359 1.00 52.21 N ATOM 364 CA THR A 33 -7.813 -7.508 -9.913 1.00 11.32 C ATOM 365 C THR A 33 -7.461 -6.883 -11.258 1.00 73.22 C ATOM 366 O THR A 33 -6.306 -6.909 -11.682 1.00 23.13 O ATOM 367 CB THR A 33 -8.291 -6.400 -8.955 1.00 22.12 C ATOM 368 OG1 THR A 33 -9.519 -5.837 -9.430 1.00 63.21 O ATOM 369 CG2 THR A 33 -7.242 -5.306 -8.826 1.00 64.15 C ATOM 0 H THR A 33 -5.768 -7.846 -9.600 1.00 52.21 H new ATOM 0 HA THR A 33 -8.617 -8.231 -10.050 1.00 11.32 H new ATOM 0 HB THR A 33 -8.452 -6.845 -7.973 1.00 22.12 H new ATOM 0 HG1 THR A 33 -9.899 -5.252 -8.741 1.00 63.21 H new ATOM 0 HG21 THR A 33 -7.602 -4.535 -8.145 1.00 64.15 H new ATOM 0 HG22 THR A 33 -6.318 -5.732 -8.436 1.00 64.15 H new ATOM 0 HG23 THR A 33 -7.053 -4.866 -9.805 1.00 64.15 H new ATOM 377 N TRP A 34 -8.464 -6.322 -11.925 1.00 23.52 N ATOM 378 CA TRP A 34 -8.259 -5.690 -13.223 1.00 61.21 C ATOM 379 C TRP A 34 -8.207 -4.173 -13.087 1.00 45.53 C ATOM 380 O TRP A 34 -7.709 -3.479 -13.974 1.00 15.34 O ATOM 381 CB TRP A 34 -9.375 -6.090 -14.190 1.00 1.03 C ATOM 382 CG TRP A 34 -9.553 -7.573 -14.310 1.00 71.24 C ATOM 383 CD1 TRP A 34 -10.573 -8.321 -13.794 1.00 41.24 C ATOM 384 CD2 TRP A 34 -8.686 -8.488 -14.989 1.00 23.22 C ATOM 385 NE1 TRP A 34 -10.392 -9.646 -14.111 1.00 44.52 N ATOM 386 CE2 TRP A 34 -9.242 -9.774 -14.844 1.00 63.42 C ATOM 387 CE3 TRP A 34 -7.495 -8.346 -15.706 1.00 62.10 C ATOM 388 CZ2 TRP A 34 -8.646 -10.908 -15.390 1.00 24.34 C ATOM 389 CZ3 TRP A 34 -6.904 -9.473 -16.246 1.00 53.54 C ATOM 390 CH2 TRP A 34 -7.480 -10.740 -16.087 1.00 11.13 C ATOM 0 H TRP A 34 -9.426 -6.292 -11.588 1.00 23.52 H new ATOM 0 HA TRP A 34 -7.304 -6.033 -13.620 1.00 61.21 H new ATOM 0 HB2 TRP A 34 -10.312 -5.645 -13.856 1.00 1.03 H new ATOM 0 HB3 TRP A 34 -9.158 -5.676 -15.175 1.00 1.03 H new ATOM 0 HD1 TRP A 34 -11.400 -7.929 -13.221 1.00 41.24 H new ATOM 0 HE1 TRP A 34 -11.013 -10.410 -13.844 1.00 44.52 H new ATOM 0 HE3 TRP A 34 -7.044 -7.373 -15.836 1.00 62.10 H new ATOM 0 HZ2 TRP A 34 -9.088 -11.886 -15.268 1.00 24.34 H new ATOM 0 HZ3 TRP A 34 -5.982 -9.375 -16.800 1.00 53.54 H new ATOM 0 HH2 TRP A 34 -6.995 -11.601 -16.523 1.00 11.13 H new ATOM 401 N GLU A 35 -8.722 -3.664 -11.972 1.00 72.15 N ATOM 402 CA GLU A 35 -8.734 -2.228 -11.723 1.00 3.51 C ATOM 403 C GLU A 35 -7.636 -1.838 -10.738 1.00 5.34 C ATOM 404 O GLU A 35 -7.370 -2.553 -9.771 1.00 42.32 O ATOM 405 CB GLU A 35 -10.097 -1.792 -11.182 1.00 72.21 C ATOM 406 CG GLU A 35 -10.440 -2.403 -9.834 1.00 15.02 C ATOM 407 CD GLU A 35 -11.690 -1.801 -9.222 1.00 15.01 C ATOM 408 OE1 GLU A 35 -12.624 -1.472 -9.984 1.00 2.32 O ATOM 409 OE2 GLU A 35 -11.736 -1.659 -7.982 1.00 44.22 O ATOM 0 H GLU A 35 -9.136 -4.225 -11.227 1.00 72.15 H new ATOM 0 HA GLU A 35 -8.548 -1.720 -12.669 1.00 3.51 H new ATOM 0 HB2 GLU A 35 -10.113 -0.706 -11.094 1.00 72.21 H new ATOM 0 HB3 GLU A 35 -10.869 -2.065 -11.902 1.00 72.21 H new ATOM 0 HG2 GLU A 35 -10.579 -3.478 -9.951 1.00 15.02 H new ATOM 0 HG3 GLU A 35 -9.602 -2.262 -9.152 1.00 15.02 H new ATOM 416 N LYS A 36 -7.000 -0.699 -10.990 1.00 3.42 N ATOM 417 CA LYS A 36 -5.931 -0.211 -10.127 1.00 25.25 C ATOM 418 C LYS A 36 -6.391 -0.146 -8.674 1.00 32.12 C ATOM 419 O LYS A 36 -7.580 -0.021 -8.380 1.00 11.35 O ATOM 420 CB LYS A 36 -5.465 1.172 -10.588 1.00 34.05 C ATOM 421 CG LYS A 36 -6.587 2.192 -10.677 1.00 1.44 C ATOM 422 CD LYS A 36 -6.101 3.505 -11.268 1.00 62.01 C ATOM 423 CE LYS A 36 -6.359 3.571 -12.766 1.00 20.14 C ATOM 424 NZ LYS A 36 -7.698 4.145 -13.073 1.00 34.42 N ATOM 0 H LYS A 36 -7.207 -0.096 -11.786 1.00 3.42 H new ATOM 0 HA LYS A 36 -5.097 -0.909 -10.195 1.00 25.25 H new ATOM 0 HB2 LYS A 36 -4.705 1.539 -9.898 1.00 34.05 H new ATOM 0 HB3 LYS A 36 -4.991 1.080 -11.565 1.00 34.05 H new ATOM 0 HG2 LYS A 36 -7.395 1.793 -11.290 1.00 1.44 H new ATOM 0 HG3 LYS A 36 -6.999 2.369 -9.683 1.00 1.44 H new ATOM 0 HD2 LYS A 36 -6.604 4.336 -10.774 1.00 62.01 H new ATOM 0 HD3 LYS A 36 -5.034 3.619 -11.076 1.00 62.01 H new ATOM 0 HE2 LYS A 36 -5.587 4.176 -13.241 1.00 20.14 H new ATOM 0 HE3 LYS A 36 -6.287 2.570 -13.191 1.00 20.14 H new ATOM 0 HZ1 LYS A 36 -7.836 4.173 -14.103 1.00 34.42 H new ATOM 0 HZ2 LYS A 36 -8.437 3.554 -12.641 1.00 34.42 H new ATOM 0 HZ3 LYS A 36 -7.758 5.110 -12.689 1.00 34.42 H new ATOM 438 N PRO A 37 -5.430 -0.232 -7.743 1.00 5.12 N ATOM 439 CA PRO A 37 -5.713 -0.183 -6.305 1.00 42.13 C ATOM 440 C PRO A 37 -6.166 1.200 -5.851 1.00 1.25 C ATOM 441 O PRO A 37 -5.386 1.963 -5.281 1.00 44.41 O ATOM 442 CB PRO A 37 -4.369 -0.542 -5.667 1.00 21.25 C ATOM 443 CG PRO A 37 -3.351 -0.151 -6.681 1.00 64.11 C ATOM 444 CD PRO A 37 -3.991 -0.383 -8.022 1.00 15.44 C ATOM 0 HA PRO A 37 -6.525 -0.854 -6.026 1.00 42.13 H new ATOM 0 HB2 PRO A 37 -4.220 -0.006 -4.730 1.00 21.25 H new ATOM 0 HB3 PRO A 37 -4.311 -1.606 -5.438 1.00 21.25 H new ATOM 0 HG2 PRO A 37 -3.063 0.893 -6.562 1.00 64.11 H new ATOM 0 HG3 PRO A 37 -2.444 -0.746 -6.573 1.00 64.11 H new ATOM 0 HD2 PRO A 37 -3.647 0.340 -8.762 1.00 15.44 H new ATOM 0 HD3 PRO A 37 -3.759 -1.374 -8.412 1.00 15.44 H new