USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 220 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= -0.955 K(o=-0.87,f=-6.9!) USER MOD Set 1.2: A 29 THR OG1 : rot -80:sc= 0.0836 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -55:sc= 0.152 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ -156:sc= -0.155 (180deg=-0.683) USER MOD Single : A 17 SER OG : rot 180:sc= 0.735 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= -0.213 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.373 USER MOD Single : A 30 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0174) USER MOD Single : A 31 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.64) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.141 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 2.405 0.818 -0.986 1.00 0.14 N ATOM 2 CA GLY A 10 1.724 -0.461 -0.903 1.00 50.22 C ATOM 3 C GLY A 10 2.583 -1.608 -1.396 1.00 23.11 C ATOM 4 O GLY A 10 3.808 -1.497 -1.450 1.00 0.24 O ATOM 0 HA2 GLY A 10 1.433 -0.648 0.131 1.00 50.22 H new ATOM 0 HA3 GLY A 10 0.807 -0.420 -1.490 1.00 50.22 H new ATOM 8 N SER A 11 1.941 -2.715 -1.755 1.00 52.23 N ATOM 9 CA SER A 11 2.655 -3.890 -2.241 1.00 11.21 C ATOM 10 C SER A 11 1.974 -4.466 -3.479 1.00 24.02 C ATOM 11 O SER A 11 2.084 -5.659 -3.762 1.00 43.12 O ATOM 12 CB SER A 11 2.732 -4.955 -1.145 1.00 41.22 C ATOM 13 OG SER A 11 2.762 -4.362 0.141 1.00 2.54 O ATOM 0 H SER A 11 0.927 -2.823 -1.718 1.00 52.23 H new ATOM 0 HA SER A 11 3.665 -3.584 -2.513 1.00 11.21 H new ATOM 0 HB2 SER A 11 1.874 -5.622 -1.221 1.00 41.22 H new ATOM 0 HB3 SER A 11 3.624 -5.565 -1.288 1.00 41.22 H new ATOM 0 HG SER A 11 2.809 -5.063 0.824 1.00 2.54 H new ATOM 19 N TRP A 12 1.272 -3.610 -4.212 1.00 34.12 N ATOM 20 CA TRP A 12 0.572 -4.033 -5.420 1.00 24.21 C ATOM 21 C TRP A 12 1.502 -3.995 -6.628 1.00 73.41 C ATOM 22 O TRP A 12 2.045 -2.946 -6.974 1.00 3.10 O ATOM 23 CB TRP A 12 -0.644 -3.141 -5.669 1.00 14.53 C ATOM 24 CG TRP A 12 -1.709 -3.283 -4.624 1.00 35.40 C ATOM 25 CD1 TRP A 12 -1.674 -2.802 -3.346 1.00 60.43 C ATOM 26 CD2 TRP A 12 -2.966 -3.954 -4.768 1.00 14.23 C ATOM 27 NE1 TRP A 12 -2.833 -3.133 -2.687 1.00 32.50 N ATOM 28 CE2 TRP A 12 -3.643 -3.839 -3.537 1.00 63.13 C ATOM 29 CE3 TRP A 12 -3.587 -4.638 -5.816 1.00 52.22 C ATOM 30 CZ2 TRP A 12 -4.907 -4.384 -3.330 1.00 22.45 C ATOM 31 CZ3 TRP A 12 -4.842 -5.179 -5.608 1.00 43.32 C ATOM 32 CH2 TRP A 12 -5.491 -5.049 -4.373 1.00 51.03 C ATOM 0 H TRP A 12 1.172 -2.619 -3.992 1.00 34.12 H new ATOM 0 HA TRP A 12 0.236 -5.060 -5.275 1.00 24.21 H new ATOM 0 HB2 TRP A 12 -0.321 -2.101 -5.709 1.00 14.53 H new ATOM 0 HB3 TRP A 12 -1.068 -3.381 -6.644 1.00 14.53 H new ATOM 0 HD1 TRP A 12 -0.855 -2.243 -2.917 1.00 60.43 H new ATOM 0 HE1 TRP A 12 -3.055 -2.892 -1.721 1.00 32.50 H new ATOM 0 HE3 TRP A 12 -3.095 -4.742 -6.772 1.00 52.22 H new ATOM 0 HZ2 TRP A 12 -5.409 -4.285 -2.379 1.00 22.45 H new ATOM 0 HZ3 TRP A 12 -5.331 -5.711 -6.411 1.00 43.32 H new ATOM 0 HH2 TRP A 12 -6.472 -5.482 -4.242 1.00 51.03 H new ATOM 43 N THR A 13 1.681 -5.147 -7.268 1.00 53.11 N ATOM 44 CA THR A 13 2.545 -5.245 -8.437 1.00 61.14 C ATOM 45 C THR A 13 1.734 -5.190 -9.727 1.00 21.21 C ATOM 46 O THR A 13 0.687 -5.827 -9.839 1.00 40.33 O ATOM 47 CB THR A 13 3.370 -6.546 -8.418 1.00 44.42 C ATOM 48 OG1 THR A 13 2.501 -7.679 -8.517 1.00 71.03 O ATOM 49 CG2 THR A 13 4.196 -6.644 -7.145 1.00 5.44 C ATOM 0 H THR A 13 1.239 -6.025 -6.996 1.00 53.11 H new ATOM 0 HA THR A 13 3.223 -4.392 -8.401 1.00 61.14 H new ATOM 0 HB THR A 13 4.047 -6.533 -9.272 1.00 44.42 H new ATOM 0 HG1 THR A 13 1.826 -7.637 -7.808 1.00 71.03 H new ATOM 0 HG21 THR A 13 4.770 -7.571 -7.154 1.00 5.44 H new ATOM 0 HG22 THR A 13 4.878 -5.795 -7.087 1.00 5.44 H new ATOM 0 HG23 THR A 13 3.533 -6.636 -6.280 1.00 5.44 H new ATOM 57 N GLU A 14 2.225 -4.426 -10.698 1.00 23.24 N ATOM 58 CA GLU A 14 1.544 -4.289 -11.980 1.00 24.33 C ATOM 59 C GLU A 14 2.014 -5.358 -12.962 1.00 60.41 C ATOM 60 O GLU A 14 3.124 -5.287 -13.490 1.00 62.43 O ATOM 61 CB GLU A 14 1.790 -2.898 -12.567 1.00 44.10 C ATOM 62 CG GLU A 14 0.570 -2.300 -13.246 1.00 41.44 C ATOM 63 CD GLU A 14 0.936 -1.343 -14.365 1.00 75.31 C ATOM 64 OE1 GLU A 14 2.069 -0.818 -14.349 1.00 74.24 O ATOM 65 OE2 GLU A 14 0.089 -1.120 -15.255 1.00 41.34 O ATOM 0 H GLU A 14 3.091 -3.893 -10.621 1.00 23.24 H new ATOM 0 HA GLU A 14 0.475 -4.420 -11.811 1.00 24.33 H new ATOM 0 HB2 GLU A 14 2.116 -2.229 -11.771 1.00 44.10 H new ATOM 0 HB3 GLU A 14 2.605 -2.956 -13.288 1.00 44.10 H new ATOM 0 HG2 GLU A 14 -0.048 -3.103 -13.647 1.00 41.44 H new ATOM 0 HG3 GLU A 14 -0.032 -1.774 -12.505 1.00 41.44 H new ATOM 72 N HIS A 15 1.161 -6.349 -13.202 1.00 31.21 N ATOM 73 CA HIS A 15 1.488 -7.434 -14.121 1.00 14.13 C ATOM 74 C HIS A 15 0.367 -7.642 -15.135 1.00 64.43 C ATOM 75 O HIS A 15 -0.797 -7.799 -14.767 1.00 50.22 O ATOM 76 CB HIS A 15 1.738 -8.728 -13.346 1.00 71.35 C ATOM 77 CG HIS A 15 3.151 -9.217 -13.437 1.00 53.12 C ATOM 78 ND1 HIS A 15 3.987 -9.308 -12.345 1.00 3.52 N ATOM 79 CD2 HIS A 15 3.873 -9.645 -14.499 1.00 2.41 C ATOM 80 CE1 HIS A 15 5.164 -9.768 -12.731 1.00 33.11 C ATOM 81 NE2 HIS A 15 5.121 -9.981 -14.034 1.00 34.23 N ATOM 0 H HIS A 15 0.239 -6.423 -12.773 1.00 31.21 H new ATOM 0 HA HIS A 15 2.395 -7.161 -14.660 1.00 14.13 H new ATOM 0 HB2 HIS A 15 1.484 -8.569 -12.298 1.00 71.35 H new ATOM 0 HB3 HIS A 15 1.069 -9.502 -13.722 1.00 71.35 H new ATOM 0 HD2 HIS A 15 3.531 -9.710 -15.521 1.00 2.41 H new ATOM 0 HE1 HIS A 15 6.016 -9.940 -12.090 1.00 33.11 H new ATOM 0 HE2 HIS A 15 5.890 -10.337 -14.602 1.00 34.23 H new ATOM 89 N LYS A 16 0.727 -7.643 -16.414 1.00 52.15 N ATOM 90 CA LYS A 16 -0.247 -7.832 -17.483 1.00 63.52 C ATOM 91 C LYS A 16 -0.241 -9.277 -17.974 1.00 52.43 C ATOM 92 O LYS A 16 0.817 -9.889 -18.117 1.00 73.54 O ATOM 93 CB LYS A 16 0.053 -6.886 -18.648 1.00 14.44 C ATOM 94 CG LYS A 16 1.501 -6.922 -19.105 1.00 34.32 C ATOM 95 CD LYS A 16 1.697 -6.150 -20.399 1.00 34.14 C ATOM 96 CE LYS A 16 1.210 -6.944 -21.601 1.00 33.30 C ATOM 97 NZ LYS A 16 1.959 -8.221 -21.763 1.00 31.14 N ATOM 0 H LYS A 16 1.686 -7.515 -16.736 1.00 52.15 H new ATOM 0 HA LYS A 16 -1.236 -7.605 -17.084 1.00 63.52 H new ATOM 0 HB2 LYS A 16 -0.591 -7.144 -19.489 1.00 14.44 H new ATOM 0 HB3 LYS A 16 -0.201 -5.868 -18.353 1.00 14.44 H new ATOM 0 HG2 LYS A 16 2.139 -6.500 -18.328 1.00 34.32 H new ATOM 0 HG3 LYS A 16 1.813 -7.957 -19.247 1.00 34.32 H new ATOM 0 HD2 LYS A 16 1.159 -5.204 -20.344 1.00 34.14 H new ATOM 0 HD3 LYS A 16 2.753 -5.909 -20.524 1.00 34.14 H new ATOM 0 HE2 LYS A 16 0.147 -7.158 -21.488 1.00 33.30 H new ATOM 0 HE3 LYS A 16 1.320 -6.342 -22.503 1.00 33.30 H new ATOM 0 HZ1 LYS A 16 1.911 -8.528 -22.755 1.00 31.14 H new ATOM 0 HZ2 LYS A 16 2.953 -8.077 -21.493 1.00 31.14 H new ATOM 0 HZ3 LYS A 16 1.537 -8.951 -21.154 1.00 31.14 H new ATOM 111 N SER A 17 -1.429 -9.814 -18.232 1.00 53.21 N ATOM 112 CA SER A 17 -1.561 -11.187 -18.705 1.00 50.12 C ATOM 113 C SER A 17 -0.887 -11.361 -20.063 1.00 3.24 C ATOM 114 O SER A 17 -0.598 -10.395 -20.769 1.00 44.21 O ATOM 115 CB SER A 17 -3.038 -11.576 -18.803 1.00 5.41 C ATOM 116 OG SER A 17 -3.364 -12.015 -20.110 1.00 43.32 O ATOM 0 H SER A 17 -2.314 -9.319 -18.121 1.00 53.21 H new ATOM 0 HA SER A 17 -1.067 -11.841 -17.987 1.00 50.12 H new ATOM 0 HB2 SER A 17 -3.258 -12.366 -18.085 1.00 5.41 H new ATOM 0 HB3 SER A 17 -3.661 -10.722 -18.537 1.00 5.41 H new ATOM 0 HG SER A 17 -4.312 -12.259 -20.146 1.00 43.32 H new ATOM 122 N PRO A 18 -0.629 -12.623 -20.437 1.00 54.21 N ATOM 123 CA PRO A 18 0.013 -12.955 -21.712 1.00 44.31 C ATOM 124 C PRO A 18 -0.894 -12.681 -22.907 1.00 24.30 C ATOM 125 O PRO A 18 -0.491 -12.857 -24.057 1.00 61.10 O ATOM 126 CB PRO A 18 0.296 -14.454 -21.587 1.00 51.11 C ATOM 127 CG PRO A 18 -0.716 -14.950 -20.613 1.00 30.21 C ATOM 128 CD PRO A 18 -0.947 -13.823 -19.645 1.00 4.11 C ATOM 0 HA PRO A 18 0.904 -12.353 -21.889 1.00 44.31 H new ATOM 0 HB2 PRO A 18 0.199 -14.957 -22.549 1.00 51.11 H new ATOM 0 HB3 PRO A 18 1.310 -14.637 -21.232 1.00 51.11 H new ATOM 0 HG2 PRO A 18 -1.641 -15.226 -21.118 1.00 30.21 H new ATOM 0 HG3 PRO A 18 -0.357 -15.840 -20.097 1.00 30.21 H new ATOM 0 HD2 PRO A 18 -1.976 -13.806 -19.286 1.00 4.11 H new ATOM 0 HD3 PRO A 18 -0.305 -13.908 -18.769 1.00 4.11 H new ATOM 136 N ASP A 19 -2.119 -12.250 -22.627 1.00 64.25 N ATOM 137 CA ASP A 19 -3.083 -11.951 -23.680 1.00 45.10 C ATOM 138 C ASP A 19 -3.206 -10.445 -23.891 1.00 74.11 C ATOM 139 O ASP A 19 -3.903 -9.990 -24.798 1.00 23.43 O ATOM 140 CB ASP A 19 -4.449 -12.544 -23.333 1.00 51.13 C ATOM 141 CG ASP A 19 -5.411 -12.505 -24.504 1.00 51.13 C ATOM 142 OD1 ASP A 19 -4.940 -12.532 -25.660 1.00 45.11 O ATOM 143 OD2 ASP A 19 -6.636 -12.447 -24.265 1.00 44.40 O ATOM 0 H ASP A 19 -2.468 -12.100 -21.680 1.00 64.25 H new ATOM 0 HA ASP A 19 -2.725 -12.401 -24.606 1.00 45.10 H new ATOM 0 HB2 ASP A 19 -4.321 -13.576 -23.005 1.00 51.13 H new ATOM 0 HB3 ASP A 19 -4.878 -11.994 -22.495 1.00 51.13 H new ATOM 148 N GLY A 20 -2.526 -9.676 -23.046 1.00 73.02 N ATOM 149 CA GLY A 20 -2.575 -8.230 -23.156 1.00 44.23 C ATOM 150 C GLY A 20 -3.603 -7.612 -22.230 1.00 2.23 C ATOM 151 O GLY A 20 -4.462 -6.846 -22.667 1.00 71.43 O ATOM 0 H GLY A 20 -1.942 -10.029 -22.288 1.00 73.02 H new ATOM 0 HA2 GLY A 20 -1.592 -7.818 -22.929 1.00 44.23 H new ATOM 0 HA3 GLY A 20 -2.806 -7.955 -24.185 1.00 44.23 H new ATOM 155 N ARG A 21 -3.517 -7.945 -20.946 1.00 64.42 N ATOM 156 CA ARG A 21 -4.449 -7.420 -19.956 1.00 21.10 C ATOM 157 C ARG A 21 -3.716 -7.014 -18.681 1.00 21.34 C ATOM 158 O ARG A 21 -3.369 -7.859 -17.855 1.00 24.51 O ATOM 159 CB ARG A 21 -5.521 -8.461 -19.631 1.00 74.42 C ATOM 160 CG ARG A 21 -6.737 -7.884 -18.925 1.00 53.44 C ATOM 161 CD ARG A 21 -7.918 -8.840 -18.977 1.00 32.31 C ATOM 162 NE ARG A 21 -8.851 -8.501 -20.048 1.00 51.01 N ATOM 163 CZ ARG A 21 -10.117 -8.903 -20.075 1.00 62.22 C ATOM 164 NH1 ARG A 21 -10.598 -9.655 -19.095 1.00 11.23 N ATOM 165 NH2 ARG A 21 -10.904 -8.553 -21.084 1.00 71.23 N ATOM 0 H ARG A 21 -2.811 -8.576 -20.567 1.00 64.42 H new ATOM 0 HA ARG A 21 -4.927 -6.536 -20.377 1.00 21.10 H new ATOM 0 HB2 ARG A 21 -5.842 -8.940 -20.556 1.00 74.42 H new ATOM 0 HB3 ARG A 21 -5.083 -9.238 -19.005 1.00 74.42 H new ATOM 0 HG2 ARG A 21 -6.488 -7.669 -17.886 1.00 53.44 H new ATOM 0 HG3 ARG A 21 -7.013 -6.937 -19.389 1.00 53.44 H new ATOM 0 HD2 ARG A 21 -7.554 -9.857 -19.122 1.00 32.31 H new ATOM 0 HD3 ARG A 21 -8.441 -8.822 -18.021 1.00 32.31 H new ATOM 0 HE ARG A 21 -8.512 -7.924 -20.818 1.00 51.01 H new ATOM 0 HH11 ARG A 21 -9.996 -9.926 -18.318 1.00 11.23 H new ATOM 0 HH12 ARG A 21 -11.570 -9.962 -19.118 1.00 11.23 H new ATOM 0 HH21 ARG A 21 -10.537 -7.975 -21.840 1.00 71.23 H new ATOM 0 HH22 ARG A 21 -11.876 -8.862 -21.104 1.00 71.23 H new ATOM 179 N THR A 22 -3.483 -5.715 -18.526 1.00 44.41 N ATOM 180 CA THR A 22 -2.790 -5.197 -17.353 1.00 43.43 C ATOM 181 C THR A 22 -3.633 -5.369 -16.095 1.00 73.34 C ATOM 182 O THR A 22 -4.687 -4.748 -15.953 1.00 21.33 O ATOM 183 CB THR A 22 -2.438 -3.706 -17.521 1.00 70.42 C ATOM 184 OG1 THR A 22 -1.939 -3.466 -18.842 1.00 32.52 O ATOM 185 CG2 THR A 22 -1.400 -3.276 -16.496 1.00 21.53 C ATOM 0 H THR A 22 -3.764 -5.002 -19.199 1.00 44.41 H new ATOM 0 HA THR A 22 -1.869 -5.771 -17.251 1.00 43.43 H new ATOM 0 HB THR A 22 -3.345 -3.122 -17.364 1.00 70.42 H new ATOM 0 HG1 THR A 22 -1.719 -2.516 -18.941 1.00 32.52 H new ATOM 0 HG21 THR A 22 -1.168 -2.220 -16.634 1.00 21.53 H new ATOM 0 HG22 THR A 22 -1.794 -3.432 -15.492 1.00 21.53 H new ATOM 0 HG23 THR A 22 -0.493 -3.867 -16.626 1.00 21.53 H new ATOM 193 N TYR A 23 -3.164 -6.216 -15.186 1.00 2.54 N ATOM 194 CA TYR A 23 -3.877 -6.471 -13.940 1.00 24.05 C ATOM 195 C TYR A 23 -2.973 -6.227 -12.735 1.00 2.21 C ATOM 196 O TYR A 23 -1.757 -6.408 -12.809 1.00 73.34 O ATOM 197 CB TYR A 23 -4.403 -7.907 -13.914 1.00 24.13 C ATOM 198 CG TYR A 23 -3.311 -8.953 -13.960 1.00 13.40 C ATOM 199 CD1 TYR A 23 -2.586 -9.278 -12.821 1.00 24.34 C ATOM 200 CD2 TYR A 23 -3.005 -9.614 -15.143 1.00 32.12 C ATOM 201 CE1 TYR A 23 -1.587 -10.232 -12.858 1.00 71.31 C ATOM 202 CE2 TYR A 23 -2.010 -10.570 -15.189 1.00 65.52 C ATOM 203 CZ TYR A 23 -1.303 -10.876 -14.045 1.00 12.14 C ATOM 204 OH TYR A 23 -0.310 -11.827 -14.087 1.00 64.01 O ATOM 0 H TYR A 23 -2.293 -6.738 -15.288 1.00 2.54 H new ATOM 0 HA TYR A 23 -4.719 -5.781 -13.885 1.00 24.05 H new ATOM 0 HB2 TYR A 23 -4.995 -8.052 -13.011 1.00 24.13 H new ATOM 0 HB3 TYR A 23 -5.072 -8.055 -14.761 1.00 24.13 H new ATOM 0 HD1 TYR A 23 -2.807 -8.777 -11.890 1.00 24.34 H new ATOM 0 HD2 TYR A 23 -3.555 -9.376 -16.042 1.00 32.12 H new ATOM 0 HE1 TYR A 23 -1.032 -10.472 -11.963 1.00 71.31 H new ATOM 0 HE2 TYR A 23 -1.786 -11.076 -16.117 1.00 65.52 H new ATOM 0 HH TYR A 23 -0.238 -12.185 -14.997 1.00 64.01 H new ATOM 214 N TYR A 24 -3.576 -5.815 -11.625 1.00 43.34 N ATOM 215 CA TYR A 24 -2.827 -5.543 -10.404 1.00 62.42 C ATOM 216 C TYR A 24 -2.948 -6.704 -9.422 1.00 20.14 C ATOM 217 O TYR A 24 -4.051 -7.131 -9.081 1.00 32.51 O ATOM 218 CB TYR A 24 -3.326 -4.253 -9.751 1.00 23.41 C ATOM 219 CG TYR A 24 -3.320 -3.062 -10.682 1.00 5.35 C ATOM 220 CD1 TYR A 24 -4.344 -2.866 -11.599 1.00 73.31 C ATOM 221 CD2 TYR A 24 -2.289 -2.130 -10.642 1.00 61.53 C ATOM 222 CE1 TYR A 24 -4.342 -1.779 -12.452 1.00 30.44 C ATOM 223 CE2 TYR A 24 -2.279 -1.040 -11.490 1.00 53.31 C ATOM 224 CZ TYR A 24 -3.308 -0.869 -12.393 1.00 44.12 C ATOM 225 OH TYR A 24 -3.303 0.216 -13.240 1.00 25.02 O ATOM 0 H TYR A 24 -4.581 -5.662 -11.546 1.00 43.34 H new ATOM 0 HA TYR A 24 -1.777 -5.424 -10.670 1.00 62.42 H new ATOM 0 HB2 TYR A 24 -4.340 -4.411 -9.383 1.00 23.41 H new ATOM 0 HB3 TYR A 24 -2.703 -4.030 -8.885 1.00 23.41 H new ATOM 0 HD1 TYR A 24 -5.157 -3.576 -11.646 1.00 73.31 H new ATOM 0 HD2 TYR A 24 -1.482 -2.261 -9.936 1.00 61.53 H new ATOM 0 HE1 TYR A 24 -5.146 -1.643 -13.161 1.00 30.44 H new ATOM 0 HE2 TYR A 24 -1.470 -0.326 -11.447 1.00 53.31 H new ATOM 0 HH TYR A 24 -2.506 0.760 -13.070 1.00 25.02 H new ATOM 235 N TYR A 25 -1.806 -7.209 -8.969 1.00 63.35 N ATOM 236 CA TYR A 25 -1.782 -8.322 -8.027 1.00 42.32 C ATOM 237 C TYR A 25 -1.142 -7.904 -6.707 1.00 14.43 C ATOM 238 O TYR A 25 0.029 -7.532 -6.662 1.00 43.41 O ATOM 239 CB TYR A 25 -1.019 -9.506 -8.623 1.00 73.24 C ATOM 240 CG TYR A 25 -0.904 -10.686 -7.685 1.00 62.11 C ATOM 241 CD1 TYR A 25 0.101 -10.742 -6.727 1.00 42.15 C ATOM 242 CD2 TYR A 25 -1.801 -11.745 -7.756 1.00 22.04 C ATOM 243 CE1 TYR A 25 0.211 -11.818 -5.869 1.00 33.42 C ATOM 244 CE2 TYR A 25 -1.700 -12.825 -6.900 1.00 42.00 C ATOM 245 CZ TYR A 25 -0.692 -12.857 -5.959 1.00 31.32 C ATOM 246 OH TYR A 25 -0.587 -13.931 -5.104 1.00 53.22 O ATOM 0 H TYR A 25 -0.884 -6.865 -9.239 1.00 63.35 H new ATOM 0 HA TYR A 25 -2.812 -8.622 -7.833 1.00 42.32 H new ATOM 0 HB2 TYR A 25 -1.519 -9.827 -9.537 1.00 73.24 H new ATOM 0 HB3 TYR A 25 -0.019 -9.178 -8.905 1.00 73.24 H new ATOM 0 HD1 TYR A 25 0.809 -9.929 -6.652 1.00 42.15 H new ATOM 0 HD2 TYR A 25 -2.590 -11.724 -8.493 1.00 22.04 H new ATOM 0 HE1 TYR A 25 1.000 -11.846 -5.132 1.00 33.42 H new ATOM 0 HE2 TYR A 25 -2.406 -13.639 -6.967 1.00 42.00 H new ATOM 0 HH TYR A 25 -1.300 -14.575 -5.298 1.00 53.22 H new ATOM 256 N ASN A 26 -1.922 -7.969 -5.632 1.00 53.44 N ATOM 257 CA ASN A 26 -1.434 -7.597 -4.310 1.00 24.15 C ATOM 258 C ASN A 26 -0.564 -8.704 -3.720 1.00 52.32 C ATOM 259 O ASN A 26 -0.994 -9.852 -3.605 1.00 11.04 O ATOM 260 CB ASN A 26 -2.607 -7.302 -3.373 1.00 74.45 C ATOM 261 CG ASN A 26 -2.163 -6.658 -2.074 1.00 74.53 C ATOM 262 OD1 ASN A 26 -2.541 -7.100 -0.989 1.00 25.41 O ATOM 263 ND2 ASN A 26 -1.358 -5.608 -2.180 1.00 1.02 N ATOM 0 H ASN A 26 -2.895 -8.276 -5.651 1.00 53.44 H new ATOM 0 HA ASN A 26 -0.827 -6.698 -4.415 1.00 24.15 H new ATOM 0 HB2 ASN A 26 -3.315 -6.644 -3.878 1.00 74.45 H new ATOM 0 HB3 ASN A 26 -3.135 -8.230 -3.153 1.00 74.45 H new ATOM 0 HD21 ASN A 26 -1.027 -5.132 -1.341 1.00 1.02 H new ATOM 0 HD22 ASN A 26 -1.071 -5.277 -3.101 1.00 1.02 H new ATOM 270 N THR A 27 0.662 -8.351 -3.348 1.00 3.51 N ATOM 271 CA THR A 27 1.593 -9.313 -2.771 1.00 52.52 C ATOM 272 C THR A 27 1.332 -9.504 -1.282 1.00 21.55 C ATOM 273 O THR A 27 1.864 -10.426 -0.663 1.00 74.24 O ATOM 274 CB THR A 27 3.055 -8.870 -2.972 1.00 75.32 C ATOM 275 OG1 THR A 27 3.362 -7.781 -2.095 1.00 52.22 O ATOM 276 CG2 THR A 27 3.300 -8.452 -4.414 1.00 71.01 C ATOM 0 H THR A 27 1.034 -7.405 -3.436 1.00 3.51 H new ATOM 0 HA THR A 27 1.433 -10.258 -3.290 1.00 52.52 H new ATOM 0 HB THR A 27 3.703 -9.715 -2.740 1.00 75.32 H new ATOM 0 HG1 THR A 27 4.293 -7.506 -2.228 1.00 52.22 H new ATOM 0 HG21 THR A 27 4.339 -8.143 -4.532 1.00 71.01 H new ATOM 0 HG22 THR A 27 3.094 -9.293 -5.077 1.00 71.01 H new ATOM 0 HG23 THR A 27 2.643 -7.620 -4.668 1.00 71.01 H new ATOM 284 N GLU A 28 0.511 -8.629 -0.711 1.00 55.55 N ATOM 285 CA GLU A 28 0.180 -8.703 0.707 1.00 62.11 C ATOM 286 C GLU A 28 -1.000 -9.642 0.942 1.00 4.11 C ATOM 287 O GLU A 28 -1.021 -10.401 1.912 1.00 41.21 O ATOM 288 CB GLU A 28 -0.145 -7.311 1.251 1.00 14.33 C ATOM 289 CG GLU A 28 -0.708 -7.325 2.663 1.00 63.32 C ATOM 290 CD GLU A 28 -0.970 -5.932 3.201 1.00 53.04 C ATOM 291 OE1 GLU A 28 -1.722 -5.176 2.550 1.00 24.10 O ATOM 292 OE2 GLU A 28 -0.424 -5.598 4.273 1.00 60.01 O ATOM 0 H GLU A 28 0.062 -7.860 -1.209 1.00 55.55 H new ATOM 0 HA GLU A 28 1.047 -9.098 1.236 1.00 62.11 H new ATOM 0 HB2 GLU A 28 0.760 -6.704 1.236 1.00 14.33 H new ATOM 0 HB3 GLU A 28 -0.863 -6.829 0.587 1.00 14.33 H new ATOM 0 HG2 GLU A 28 -1.637 -7.895 2.674 1.00 63.32 H new ATOM 0 HG3 GLU A 28 -0.010 -7.840 3.323 1.00 63.32 H new ATOM 299 N THR A 29 -1.982 -9.585 0.048 1.00 45.43 N ATOM 300 CA THR A 29 -3.166 -10.427 0.158 1.00 64.24 C ATOM 301 C THR A 29 -3.121 -11.572 -0.848 1.00 53.34 C ATOM 302 O THR A 29 -3.941 -12.489 -0.797 1.00 63.24 O ATOM 303 CB THR A 29 -4.456 -9.615 -0.063 1.00 4.33 C ATOM 304 OG1 THR A 29 -4.461 -9.052 -1.380 1.00 35.34 O ATOM 305 CG2 THR A 29 -4.578 -8.504 0.969 1.00 13.22 C ATOM 0 H THR A 29 -1.980 -8.964 -0.761 1.00 45.43 H new ATOM 0 HA THR A 29 -3.171 -10.834 1.169 1.00 64.24 H new ATOM 0 HB THR A 29 -5.307 -10.288 0.047 1.00 4.33 H new ATOM 0 HG1 THR A 29 -3.900 -8.249 -1.395 1.00 35.34 H new ATOM 0 HG21 THR A 29 -5.496 -7.944 0.794 1.00 13.22 H new ATOM 0 HG22 THR A 29 -4.603 -8.937 1.969 1.00 13.22 H new ATOM 0 HG23 THR A 29 -3.722 -7.834 0.885 1.00 13.22 H new ATOM 313 N LYS A 30 -2.159 -11.513 -1.763 1.00 11.43 N ATOM 314 CA LYS A 30 -2.006 -12.545 -2.781 1.00 23.24 C ATOM 315 C LYS A 30 -3.227 -12.595 -3.693 1.00 70.41 C ATOM 316 O LYS A 30 -3.609 -13.662 -4.175 1.00 11.55 O ATOM 317 CB LYS A 30 -1.791 -13.910 -2.123 1.00 63.32 C ATOM 318 CG LYS A 30 -0.760 -13.893 -1.008 1.00 1.42 C ATOM 319 CD LYS A 30 -1.417 -13.963 0.360 1.00 14.33 C ATOM 320 CE LYS A 30 -0.556 -14.726 1.354 1.00 30.53 C ATOM 321 NZ LYS A 30 -0.611 -16.196 1.122 1.00 75.34 N ATOM 0 H LYS A 30 -1.473 -10.760 -1.820 1.00 11.43 H new ATOM 0 HA LYS A 30 -1.133 -12.298 -3.386 1.00 23.24 H new ATOM 0 HB2 LYS A 30 -2.741 -14.264 -1.723 1.00 63.32 H new ATOM 0 HB3 LYS A 30 -1.479 -14.625 -2.884 1.00 63.32 H new ATOM 0 HG2 LYS A 30 -0.078 -14.735 -1.129 1.00 1.42 H new ATOM 0 HG3 LYS A 30 -0.161 -12.985 -1.079 1.00 1.42 H new ATOM 0 HD2 LYS A 30 -1.595 -12.954 0.731 1.00 14.33 H new ATOM 0 HD3 LYS A 30 -2.390 -14.447 0.273 1.00 14.33 H new ATOM 0 HE2 LYS A 30 0.476 -14.385 1.277 1.00 30.53 H new ATOM 0 HE3 LYS A 30 -0.890 -14.506 2.368 1.00 30.53 H new ATOM 0 HZ1 LYS A 30 -0.138 -16.689 1.906 1.00 75.34 H new ATOM 0 HZ2 LYS A 30 -1.603 -16.502 1.069 1.00 75.34 H new ATOM 0 HZ3 LYS A 30 -0.130 -16.425 0.229 1.00 75.34 H new ATOM 335 N GLN A 31 -3.833 -11.436 -3.927 1.00 53.00 N ATOM 336 CA GLN A 31 -5.011 -11.349 -4.783 1.00 23.22 C ATOM 337 C GLN A 31 -4.686 -10.623 -6.084 1.00 2.33 C ATOM 338 O GLN A 31 -3.603 -10.057 -6.236 1.00 55.44 O ATOM 339 CB GLN A 31 -6.146 -10.629 -4.053 1.00 20.53 C ATOM 340 CG GLN A 31 -6.649 -11.374 -2.827 1.00 12.05 C ATOM 341 CD GLN A 31 -6.838 -12.857 -3.081 1.00 4.44 C ATOM 342 OE1 GLN A 31 -7.405 -13.257 -4.098 1.00 1.25 O ATOM 343 NE2 GLN A 31 -6.361 -13.681 -2.155 1.00 73.21 N ATOM 0 H GLN A 31 -3.528 -10.544 -3.536 1.00 53.00 H new ATOM 0 HA GLN A 31 -5.329 -12.363 -5.024 1.00 23.22 H new ATOM 0 HB2 GLN A 31 -5.803 -9.639 -3.751 1.00 20.53 H new ATOM 0 HB3 GLN A 31 -6.976 -10.482 -4.744 1.00 20.53 H new ATOM 0 HG2 GLN A 31 -5.943 -11.237 -2.008 1.00 12.05 H new ATOM 0 HG3 GLN A 31 -7.596 -10.941 -2.507 1.00 12.05 H new ATOM 0 HE21 GLN A 31 -5.898 -13.305 -1.328 1.00 73.21 H new ATOM 0 HE22 GLN A 31 -6.458 -14.690 -2.271 1.00 73.21 H new ATOM 352 N SER A 32 -5.630 -10.643 -7.019 1.00 60.41 N ATOM 353 CA SER A 32 -5.442 -9.990 -8.309 1.00 74.02 C ATOM 354 C SER A 32 -6.727 -9.301 -8.761 1.00 65.43 C ATOM 355 O SER A 32 -7.828 -9.800 -8.528 1.00 73.04 O ATOM 356 CB SER A 32 -4.999 -11.009 -9.361 1.00 11.11 C ATOM 357 OG SER A 32 -6.099 -11.453 -10.136 1.00 31.53 O ATOM 0 H SER A 32 -6.533 -11.104 -6.907 1.00 60.41 H new ATOM 0 HA SER A 32 -4.665 -9.234 -8.196 1.00 74.02 H new ATOM 0 HB2 SER A 32 -4.249 -10.561 -10.012 1.00 11.11 H new ATOM 0 HB3 SER A 32 -4.528 -11.861 -8.871 1.00 11.11 H new ATOM 0 HG SER A 32 -5.789 -12.102 -10.802 1.00 31.53 H new ATOM 363 N THR A 33 -6.577 -8.151 -9.410 1.00 2.40 N ATOM 364 CA THR A 33 -7.723 -7.392 -9.894 1.00 42.43 C ATOM 365 C THR A 33 -7.416 -6.725 -11.230 1.00 62.15 C ATOM 366 O THR A 33 -6.269 -6.708 -11.677 1.00 61.42 O ATOM 367 CB THR A 33 -8.151 -6.313 -8.882 1.00 4.44 C ATOM 368 OG1 THR A 33 -9.387 -5.718 -9.292 1.00 30.30 O ATOM 369 CG2 THR A 33 -7.083 -5.237 -8.754 1.00 3.32 C ATOM 0 H THR A 33 -5.673 -7.725 -9.613 1.00 2.40 H new ATOM 0 HA THR A 33 -8.540 -8.102 -10.024 1.00 42.43 H new ATOM 0 HB THR A 33 -8.283 -6.790 -7.911 1.00 4.44 H new ATOM 0 HG1 THR A 33 -9.652 -5.034 -8.642 1.00 30.30 H new ATOM 0 HG21 THR A 33 -7.408 -4.486 -8.034 1.00 3.32 H new ATOM 0 HG22 THR A 33 -6.151 -5.688 -8.413 1.00 3.32 H new ATOM 0 HG23 THR A 33 -6.924 -4.765 -9.724 1.00 3.32 H new ATOM 377 N TRP A 34 -8.447 -6.177 -11.863 1.00 43.30 N ATOM 378 CA TRP A 34 -8.286 -5.508 -13.149 1.00 40.31 C ATOM 379 C TRP A 34 -8.259 -3.993 -12.975 1.00 62.23 C ATOM 380 O TRP A 34 -7.793 -3.268 -13.853 1.00 54.34 O ATOM 381 CB TRP A 34 -9.418 -5.904 -14.098 1.00 62.24 C ATOM 382 CG TRP A 34 -9.625 -7.386 -14.190 1.00 10.25 C ATOM 383 CD1 TRP A 34 -10.680 -8.098 -13.694 1.00 2.10 C ATOM 384 CD2 TRP A 34 -8.754 -8.336 -14.812 1.00 71.25 C ATOM 385 NE1 TRP A 34 -10.517 -9.434 -13.971 1.00 40.24 N ATOM 386 CE2 TRP A 34 -9.344 -9.606 -14.657 1.00 40.04 C ATOM 387 CE3 TRP A 34 -7.535 -8.238 -15.488 1.00 24.12 C ATOM 388 CZ2 TRP A 34 -8.754 -10.766 -15.152 1.00 41.03 C ATOM 389 CZ3 TRP A 34 -6.950 -9.390 -15.978 1.00 72.40 C ATOM 390 CH2 TRP A 34 -7.560 -10.641 -15.809 1.00 50.42 C ATOM 0 H TRP A 34 -9.403 -6.183 -11.507 1.00 43.30 H new ATOM 0 HA TRP A 34 -7.335 -5.823 -13.578 1.00 40.31 H new ATOM 0 HB2 TRP A 34 -10.343 -5.435 -13.764 1.00 62.24 H new ATOM 0 HB3 TRP A 34 -9.203 -5.512 -15.092 1.00 62.24 H new ATOM 0 HD1 TRP A 34 -11.519 -7.673 -13.162 1.00 2.10 H new ATOM 0 HE1 TRP A 34 -11.164 -10.177 -13.708 1.00 40.24 H new ATOM 0 HE3 TRP A 34 -7.058 -7.279 -15.625 1.00 24.12 H new ATOM 0 HZ2 TRP A 34 -9.222 -11.731 -15.022 1.00 41.03 H new ATOM 0 HZ3 TRP A 34 -6.007 -9.326 -16.500 1.00 72.40 H new ATOM 0 HH2 TRP A 34 -7.078 -11.523 -16.205 1.00 50.42 H new ATOM 401 N GLU A 35 -8.760 -3.523 -11.837 1.00 71.23 N ATOM 402 CA GLU A 35 -8.793 -2.094 -11.550 1.00 41.14 C ATOM 403 C GLU A 35 -7.559 -1.669 -10.760 1.00 24.21 C ATOM 404 O GLU A 35 -6.904 -2.492 -10.119 1.00 43.14 O ATOM 405 CB GLU A 35 -10.060 -1.737 -10.770 1.00 43.42 C ATOM 406 CG GLU A 35 -11.344 -2.108 -11.492 1.00 31.33 C ATOM 407 CD GLU A 35 -12.585 -1.675 -10.735 1.00 43.22 C ATOM 408 OE1 GLU A 35 -12.559 -1.706 -9.487 1.00 22.51 O ATOM 409 OE2 GLU A 35 -13.581 -1.304 -11.391 1.00 21.45 O ATOM 0 H GLU A 35 -9.148 -4.111 -11.099 1.00 71.23 H new ATOM 0 HA GLU A 35 -8.797 -1.559 -12.500 1.00 41.14 H new ATOM 0 HB2 GLU A 35 -10.037 -2.243 -9.805 1.00 43.42 H new ATOM 0 HB3 GLU A 35 -10.063 -0.666 -10.569 1.00 43.42 H new ATOM 0 HG2 GLU A 35 -11.347 -1.648 -12.480 1.00 31.33 H new ATOM 0 HG3 GLU A 35 -11.373 -3.187 -11.643 1.00 31.33 H new ATOM 416 N LYS A 36 -7.246 -0.379 -10.810 1.00 54.31 N ATOM 417 CA LYS A 36 -6.092 0.158 -10.099 1.00 61.13 C ATOM 418 C LYS A 36 -6.358 0.221 -8.599 1.00 31.04 C ATOM 419 O LYS A 36 -7.502 0.299 -8.149 1.00 43.24 O ATOM 420 CB LYS A 36 -5.746 1.553 -10.626 1.00 30.43 C ATOM 421 CG LYS A 36 -6.927 2.508 -10.640 1.00 20.35 C ATOM 422 CD LYS A 36 -7.380 2.814 -12.057 1.00 62.02 C ATOM 423 CE LYS A 36 -7.935 4.225 -12.172 1.00 42.54 C ATOM 424 NZ LYS A 36 -6.850 5.243 -12.252 1.00 74.01 N ATOM 0 H LYS A 36 -7.776 0.315 -11.336 1.00 54.31 H new ATOM 0 HA LYS A 36 -5.247 -0.509 -10.272 1.00 61.13 H new ATOM 0 HB2 LYS A 36 -4.953 1.978 -10.011 1.00 30.43 H new ATOM 0 HB3 LYS A 36 -5.351 1.462 -11.638 1.00 30.43 H new ATOM 0 HG2 LYS A 36 -7.754 2.073 -10.079 1.00 20.35 H new ATOM 0 HG3 LYS A 36 -6.652 3.435 -10.137 1.00 20.35 H new ATOM 0 HD2 LYS A 36 -6.541 2.695 -12.742 1.00 62.02 H new ATOM 0 HD3 LYS A 36 -8.142 2.096 -12.359 1.00 62.02 H new ATOM 0 HE2 LYS A 36 -8.566 4.296 -13.058 1.00 42.54 H new ATOM 0 HE3 LYS A 36 -8.569 4.437 -11.311 1.00 42.54 H new ATOM 0 HZ1 LYS A 36 -7.269 6.192 -12.329 1.00 74.01 H new ATOM 0 HZ2 LYS A 36 -6.263 5.193 -11.395 1.00 74.01 H new ATOM 0 HZ3 LYS A 36 -6.260 5.056 -13.088 1.00 74.01 H new ATOM 438 N PRO A 37 -5.278 0.188 -7.803 1.00 75.24 N ATOM 439 CA PRO A 37 -5.370 0.242 -6.341 1.00 53.23 C ATOM 440 C PRO A 37 -5.819 1.610 -5.839 1.00 54.22 C ATOM 441 O PRO A 37 -5.000 2.427 -5.417 1.00 73.31 O ATOM 442 CB PRO A 37 -3.939 -0.052 -5.885 1.00 11.51 C ATOM 443 CG PRO A 37 -3.083 0.370 -7.029 1.00 4.24 C ATOM 444 CD PRO A 37 -3.885 0.095 -8.270 1.00 40.22 C ATOM 0 HA PRO A 37 -6.108 -0.459 -5.952 1.00 53.23 H new ATOM 0 HB2 PRO A 37 -3.690 0.501 -4.979 1.00 11.51 H new ATOM 0 HB3 PRO A 37 -3.805 -1.110 -5.659 1.00 11.51 H new ATOM 0 HG2 PRO A 37 -2.827 1.427 -6.956 1.00 4.24 H new ATOM 0 HG3 PRO A 37 -2.145 -0.185 -7.040 1.00 4.24 H new ATOM 0 HD2 PRO A 37 -3.675 0.822 -9.054 1.00 40.22 H new ATOM 0 HD3 PRO A 37 -3.664 -0.890 -8.681 1.00 40.22 H new ATOM 452 N ASP A 38 -7.124 1.854 -5.887 1.00 74.34 N ATOM 453 CA ASP A 38 -7.683 3.123 -5.436 1.00 24.13 C ATOM 454 C ASP A 38 -8.825 2.894 -4.451 1.00 52.40 C ATOM 455 O ASP A 38 -9.888 3.504 -4.566 1.00 55.13 O ATOM 456 CB ASP A 38 -8.178 3.941 -6.630 1.00 23.53 C ATOM 457 CG ASP A 38 -9.352 3.287 -7.332 1.00 3.11 C ATOM 458 OD1 ASP A 38 -9.588 2.083 -7.098 1.00 51.12 O ATOM 459 OD2 ASP A 38 -10.035 3.980 -8.114 1.00 62.05 O ATOM 0 H ASP A 38 -7.815 1.189 -6.234 1.00 74.34 H new ATOM 0 HA ASP A 38 -6.895 3.679 -4.928 1.00 24.13 H new ATOM 0 HB2 ASP A 38 -8.469 4.935 -6.290 1.00 23.53 H new ATOM 0 HB3 ASP A 38 -7.361 4.073 -7.340 1.00 23.53 H new ATOM 464 N ASP A 39 -8.598 2.012 -3.484 1.00 75.24 N ATOM 465 CA ASP A 39 -9.609 1.702 -2.479 1.00 42.33 C ATOM 466 C ASP A 39 -9.012 1.752 -1.076 1.00 54.21 C ATOM 467 O ASP A 39 -9.442 2.545 -0.236 1.00 64.34 O ATOM 468 CB ASP A 39 -10.213 0.322 -2.741 1.00 54.12 C ATOM 469 CG ASP A 39 -9.354 -0.800 -2.193 1.00 62.01 C ATOM 470 OD1 ASP A 39 -8.154 -0.851 -2.537 1.00 72.33 O ATOM 471 OD2 ASP A 39 -9.880 -1.626 -1.419 1.00 74.43 O ATOM 0 H ASP A 39 -7.723 1.499 -3.374 1.00 75.24 H new ATOM 0 HA ASP A 39 -10.396 2.453 -2.547 1.00 42.33 H new ATOM 0 HB2 ASP A 39 -11.204 0.271 -2.289 1.00 54.12 H new ATOM 0 HB3 ASP A 39 -10.344 0.184 -3.814 1.00 54.12 H new TER 476 ASP A 39