USER MOD reduce.3.24.130724 H: found=0, std=0, add=220, rem=0, adj=12 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= -1.76 K(o=-1.9,f=-8.7!) USER MOD Set 1.2: A 29 THR OG1 : rot -78:sc= -0.154 USER MOD Single : A 11 SER OG : rot 172:sc= 0.131 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.17 X(o=-0.17,f=-0.059) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0.234 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= -0.506 USER MOD Single : A 27 THR OG1 : rot -141:sc= -0.374 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.176 X(o=-0.18,f=-0.012) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 160:sc= -0.185 USER MOD Single : A 36 LYS NZ :NH3+ 153:sc= -0.171 (180deg=-0.822) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 10 2.096 0.810 -2.019 1.00 22.30 N ATOM 2 CA GLY A 10 2.016 -0.263 -1.044 1.00 55.45 C ATOM 3 C GLY A 10 2.784 -1.496 -1.475 1.00 22.22 C ATOM 4 O GLY A 10 4.014 -1.486 -1.518 1.00 4.33 O ATOM 0 HA2 GLY A 10 2.406 0.089 -0.089 1.00 55.45 H new ATOM 0 HA3 GLY A 10 0.971 -0.527 -0.884 1.00 55.45 H new ATOM 8 N SER A 11 2.058 -2.563 -1.793 1.00 20.11 N ATOM 9 CA SER A 11 2.680 -3.812 -2.217 1.00 33.24 C ATOM 10 C SER A 11 1.936 -4.413 -3.405 1.00 73.42 C ATOM 11 O SER A 11 1.945 -5.628 -3.608 1.00 4.45 O ATOM 12 CB SER A 11 2.706 -4.812 -1.059 1.00 5.33 C ATOM 13 OG SER A 11 2.661 -4.145 0.191 1.00 33.42 O ATOM 0 H SER A 11 1.039 -2.588 -1.765 1.00 20.11 H new ATOM 0 HA SER A 11 3.703 -3.594 -2.523 1.00 33.24 H new ATOM 0 HB2 SER A 11 1.859 -5.492 -1.143 1.00 5.33 H new ATOM 0 HB3 SER A 11 3.609 -5.419 -1.119 1.00 5.33 H new ATOM 0 HG SER A 11 2.543 -4.802 0.908 1.00 33.42 H new ATOM 19 N TRP A 12 1.292 -3.555 -4.188 1.00 1.35 N ATOM 20 CA TRP A 12 0.542 -4.000 -5.357 1.00 23.14 C ATOM 21 C TRP A 12 1.399 -3.922 -6.615 1.00 63.02 C ATOM 22 O TRP A 12 1.817 -2.840 -7.028 1.00 42.24 O ATOM 23 CB TRP A 12 -0.720 -3.154 -5.531 1.00 71.30 C ATOM 24 CG TRP A 12 -1.683 -3.281 -4.389 1.00 63.42 C ATOM 25 CD1 TRP A 12 -1.509 -2.820 -3.116 1.00 0.14 C ATOM 26 CD2 TRP A 12 -2.967 -3.913 -4.418 1.00 31.15 C ATOM 27 NE1 TRP A 12 -2.608 -3.127 -2.350 1.00 52.14 N ATOM 28 CE2 TRP A 12 -3.517 -3.797 -3.126 1.00 12.31 C ATOM 29 CE3 TRP A 12 -3.707 -4.564 -5.408 1.00 50.14 C ATOM 30 CZ2 TRP A 12 -4.771 -4.308 -2.802 1.00 70.23 C ATOM 31 CZ3 TRP A 12 -4.951 -5.071 -5.085 1.00 71.45 C ATOM 32 CH2 TRP A 12 -5.473 -4.941 -3.792 1.00 15.32 C ATOM 0 H TRP A 12 1.274 -2.547 -4.035 1.00 1.35 H new ATOM 0 HA TRP A 12 0.255 -5.040 -5.200 1.00 23.14 H new ATOM 0 HB2 TRP A 12 -0.435 -2.108 -5.642 1.00 71.30 H new ATOM 0 HB3 TRP A 12 -1.221 -3.447 -6.454 1.00 71.30 H new ATOM 0 HD1 TRP A 12 -0.636 -2.292 -2.763 1.00 0.14 H new ATOM 0 HE1 TRP A 12 -2.728 -2.894 -1.364 1.00 52.14 H new ATOM 0 HE3 TRP A 12 -3.314 -4.669 -6.408 1.00 50.14 H new ATOM 0 HZ2 TRP A 12 -5.175 -4.209 -1.805 1.00 70.23 H new ATOM 0 HZ3 TRP A 12 -5.531 -5.576 -5.843 1.00 71.45 H new ATOM 0 HH2 TRP A 12 -6.449 -5.348 -3.572 1.00 15.32 H new ATOM 43 N THR A 13 1.659 -5.076 -7.222 1.00 74.13 N ATOM 44 CA THR A 13 2.467 -5.138 -8.433 1.00 52.15 C ATOM 45 C THR A 13 1.590 -5.125 -9.681 1.00 22.14 C ATOM 46 O THR A 13 0.553 -5.786 -9.728 1.00 3.24 O ATOM 47 CB THR A 13 3.352 -6.399 -8.455 1.00 14.43 C ATOM 48 OG1 THR A 13 2.532 -7.571 -8.518 1.00 63.24 O ATOM 49 CG2 THR A 13 4.237 -6.459 -7.219 1.00 61.02 C ATOM 0 H THR A 13 1.321 -5.981 -6.894 1.00 74.13 H new ATOM 0 HA THR A 13 3.106 -4.255 -8.431 1.00 52.15 H new ATOM 0 HB THR A 13 3.990 -6.354 -9.338 1.00 14.43 H new ATOM 0 HG1 THR A 13 3.102 -8.368 -8.533 1.00 63.24 H new ATOM 0 HG21 THR A 13 4.853 -7.357 -7.256 1.00 61.02 H new ATOM 0 HG22 THR A 13 4.880 -5.579 -7.189 1.00 61.02 H new ATOM 0 HG23 THR A 13 3.613 -6.483 -6.326 1.00 61.02 H new ATOM 57 N GLU A 14 2.014 -4.370 -10.689 1.00 4.52 N ATOM 58 CA GLU A 14 1.266 -4.272 -11.937 1.00 3.34 C ATOM 59 C GLU A 14 1.771 -5.290 -12.955 1.00 32.43 C ATOM 60 O GLU A 14 2.883 -5.172 -13.469 1.00 25.20 O ATOM 61 CB GLU A 14 1.377 -2.859 -12.514 1.00 62.22 C ATOM 62 CG GLU A 14 0.089 -2.356 -13.143 1.00 52.11 C ATOM 63 CD GLU A 14 0.325 -1.623 -14.449 1.00 53.32 C ATOM 64 OE1 GLU A 14 0.857 -2.245 -15.392 1.00 1.11 O ATOM 65 OE2 GLU A 14 -0.024 -0.426 -14.528 1.00 43.13 O ATOM 0 H GLU A 14 2.871 -3.817 -10.666 1.00 4.52 H new ATOM 0 HA GLU A 14 0.219 -4.488 -11.722 1.00 3.34 H new ATOM 0 HB2 GLU A 14 1.676 -2.174 -11.720 1.00 62.22 H new ATOM 0 HB3 GLU A 14 2.168 -2.843 -13.264 1.00 62.22 H new ATOM 0 HG2 GLU A 14 -0.578 -3.200 -13.320 1.00 52.11 H new ATOM 0 HG3 GLU A 14 -0.417 -1.691 -12.443 1.00 52.11 H new ATOM 72 N HIS A 15 0.944 -6.292 -13.241 1.00 5.35 N ATOM 73 CA HIS A 15 1.306 -7.332 -14.197 1.00 51.10 C ATOM 74 C HIS A 15 0.176 -7.570 -15.194 1.00 14.03 C ATOM 75 O HIS A 15 -0.969 -7.804 -14.806 1.00 73.12 O ATOM 76 CB HIS A 15 1.639 -8.633 -13.466 1.00 45.31 C ATOM 77 CG HIS A 15 3.108 -8.913 -13.382 1.00 63.03 C ATOM 78 ND1 HIS A 15 3.711 -9.438 -12.259 1.00 65.20 N ATOM 79 CD2 HIS A 15 4.096 -8.740 -14.292 1.00 11.24 C ATOM 80 CE1 HIS A 15 5.007 -9.574 -12.480 1.00 73.23 C ATOM 81 NE2 HIS A 15 5.266 -9.158 -13.707 1.00 11.13 N ATOM 0 H HIS A 15 0.020 -6.405 -12.824 1.00 5.35 H new ATOM 0 HA HIS A 15 2.186 -6.997 -14.745 1.00 51.10 H new ATOM 0 HB2 HIS A 15 1.227 -8.589 -12.458 1.00 45.31 H new ATOM 0 HB3 HIS A 15 1.148 -9.462 -13.975 1.00 45.31 H new ATOM 0 HD2 HIS A 15 3.985 -8.347 -15.292 1.00 11.24 H new ATOM 0 HE1 HIS A 15 5.731 -9.959 -11.777 1.00 73.23 H new ATOM 0 HE2 HIS A 15 6.186 -9.149 -14.148 1.00 11.13 H new ATOM 89 N LYS A 16 0.504 -7.508 -16.480 1.00 3.14 N ATOM 90 CA LYS A 16 -0.482 -7.717 -17.533 1.00 0.00 C ATOM 91 C LYS A 16 -0.416 -9.145 -18.064 1.00 61.25 C ATOM 92 O LYS A 16 0.668 -9.698 -18.251 1.00 73.53 O ATOM 93 CB LYS A 16 -0.256 -6.725 -18.676 1.00 64.12 C ATOM 94 CG LYS A 16 1.182 -6.676 -19.163 1.00 43.01 C ATOM 95 CD LYS A 16 1.320 -5.818 -20.410 1.00 10.15 C ATOM 96 CE LYS A 16 0.622 -6.452 -21.603 1.00 21.32 C ATOM 97 NZ LYS A 16 0.986 -5.780 -22.880 1.00 43.44 N ATOM 0 H LYS A 16 1.447 -7.314 -16.818 1.00 3.14 H new ATOM 0 HA LYS A 16 -1.472 -7.552 -17.108 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.905 -6.991 -19.511 1.00 64.12 H new ATOM 0 HB3 LYS A 16 -0.553 -5.730 -18.346 1.00 64.12 H new ATOM 0 HG2 LYS A 16 1.821 -6.278 -18.374 1.00 43.01 H new ATOM 0 HG3 LYS A 16 1.530 -7.687 -19.376 1.00 43.01 H new ATOM 0 HD2 LYS A 16 0.897 -4.831 -20.222 1.00 10.15 H new ATOM 0 HD3 LYS A 16 2.376 -5.674 -20.639 1.00 10.15 H new ATOM 0 HE2 LYS A 16 0.887 -7.508 -21.660 1.00 21.32 H new ATOM 0 HE3 LYS A 16 -0.458 -6.402 -21.461 1.00 21.32 H new ATOM 0 HZ1 LYS A 16 0.490 -6.241 -23.669 1.00 43.44 H new ATOM 0 HZ2 LYS A 16 0.710 -4.778 -22.836 1.00 43.44 H new ATOM 0 HZ3 LYS A 16 2.013 -5.850 -23.029 1.00 43.44 H new ATOM 111 N SER A 17 -1.582 -9.736 -18.307 1.00 45.03 N ATOM 112 CA SER A 17 -1.656 -11.101 -18.815 1.00 44.24 C ATOM 113 C SER A 17 -1.008 -11.204 -20.193 1.00 10.50 C ATOM 114 O SER A 17 -0.787 -10.206 -20.879 1.00 53.44 O ATOM 115 CB SER A 17 -3.112 -11.562 -18.889 1.00 15.15 C ATOM 116 OG SER A 17 -3.416 -12.092 -20.167 1.00 52.43 O ATOM 0 H SER A 17 -2.488 -9.291 -18.160 1.00 45.03 H new ATOM 0 HA SER A 17 -1.112 -11.748 -18.127 1.00 44.24 H new ATOM 0 HB2 SER A 17 -3.296 -12.318 -18.125 1.00 15.15 H new ATOM 0 HB3 SER A 17 -3.774 -10.723 -18.673 1.00 15.15 H new ATOM 0 HG SER A 17 -4.352 -12.381 -20.187 1.00 52.43 H new ATOM 122 N PRO A 18 -0.696 -12.440 -20.608 1.00 64.12 N ATOM 123 CA PRO A 18 -0.069 -12.704 -21.907 1.00 73.30 C ATOM 124 C PRO A 18 -1.019 -12.447 -23.072 1.00 34.43 C ATOM 125 O PRO A 18 -0.638 -12.574 -24.236 1.00 13.15 O ATOM 126 CB PRO A 18 0.293 -14.190 -21.830 1.00 43.53 C ATOM 127 CG PRO A 18 -0.666 -14.763 -20.846 1.00 75.40 C ATOM 128 CD PRO A 18 -0.930 -13.676 -19.842 1.00 51.50 C ATOM 0 HA PRO A 18 0.785 -12.052 -22.088 1.00 73.30 H new ATOM 0 HB2 PRO A 18 0.197 -14.672 -22.803 1.00 43.53 H new ATOM 0 HB3 PRO A 18 1.324 -14.330 -21.505 1.00 43.53 H new ATOM 0 HG2 PRO A 18 -1.589 -15.074 -21.336 1.00 75.40 H new ATOM 0 HG3 PRO A 18 -0.248 -15.647 -20.363 1.00 75.40 H new ATOM 0 HD2 PRO A 18 -1.949 -13.723 -19.457 1.00 51.50 H new ATOM 0 HD3 PRO A 18 -0.261 -13.750 -18.984 1.00 51.50 H new ATOM 136 N ASP A 19 -2.257 -12.086 -22.751 1.00 2.01 N ATOM 137 CA ASP A 19 -3.261 -11.810 -23.771 1.00 54.43 C ATOM 138 C ASP A 19 -3.482 -10.308 -23.924 1.00 43.22 C ATOM 139 O ASP A 19 -4.232 -9.866 -24.793 1.00 13.53 O ATOM 140 CB ASP A 19 -4.581 -12.498 -23.418 1.00 2.31 C ATOM 141 CG ASP A 19 -5.577 -12.460 -24.560 1.00 33.22 C ATOM 142 OD1 ASP A 19 -5.147 -12.277 -25.718 1.00 24.21 O ATOM 143 OD2 ASP A 19 -6.788 -12.615 -24.296 1.00 2.44 O ATOM 0 H ASP A 19 -2.589 -11.978 -21.793 1.00 2.01 H new ATOM 0 HA ASP A 19 -2.897 -12.204 -24.720 1.00 54.43 H new ATOM 0 HB2 ASP A 19 -4.385 -13.535 -23.145 1.00 2.31 H new ATOM 0 HB3 ASP A 19 -5.017 -12.015 -22.543 1.00 2.31 H new ATOM 148 N GLY A 20 -2.822 -9.528 -23.073 1.00 31.13 N ATOM 149 CA GLY A 20 -2.960 -8.085 -23.129 1.00 52.41 C ATOM 150 C GLY A 20 -3.993 -7.562 -22.150 1.00 72.35 C ATOM 151 O GLY A 20 -4.906 -6.830 -22.533 1.00 73.51 O ATOM 0 H GLY A 20 -2.194 -9.870 -22.346 1.00 31.13 H new ATOM 0 HA2 GLY A 20 -1.996 -7.623 -22.917 1.00 52.41 H new ATOM 0 HA3 GLY A 20 -3.240 -7.789 -24.140 1.00 52.41 H new ATOM 155 N ARG A 21 -3.851 -7.940 -20.884 1.00 44.13 N ATOM 156 CA ARG A 21 -4.781 -7.507 -19.849 1.00 21.05 C ATOM 157 C ARG A 21 -4.032 -7.074 -18.592 1.00 1.23 C ATOM 158 O ARG A 21 -3.626 -7.906 -17.779 1.00 50.42 O ATOM 159 CB ARG A 21 -5.760 -8.633 -19.509 1.00 44.23 C ATOM 160 CG ARG A 21 -6.969 -8.169 -18.714 1.00 72.22 C ATOM 161 CD ARG A 21 -7.860 -7.253 -19.539 1.00 0.05 C ATOM 162 NE ARG A 21 -8.362 -7.914 -20.740 1.00 41.23 N ATOM 163 CZ ARG A 21 -9.344 -8.808 -20.731 1.00 62.53 C ATOM 164 NH1 ARG A 21 -9.926 -9.147 -19.589 1.00 53.13 N ATOM 165 NH2 ARG A 21 -9.745 -9.366 -21.866 1.00 72.24 N ATOM 0 H ARG A 21 -3.101 -8.545 -20.551 1.00 44.13 H new ATOM 0 HA ARG A 21 -5.339 -6.653 -20.232 1.00 21.05 H new ATOM 0 HB2 ARG A 21 -6.101 -9.098 -20.434 1.00 44.23 H new ATOM 0 HB3 ARG A 21 -5.235 -9.401 -18.941 1.00 44.23 H new ATOM 0 HG2 ARG A 21 -7.542 -9.035 -18.383 1.00 72.22 H new ATOM 0 HG3 ARG A 21 -6.637 -7.645 -17.818 1.00 72.22 H new ATOM 0 HD2 ARG A 21 -8.701 -6.920 -18.930 1.00 0.05 H new ATOM 0 HD3 ARG A 21 -7.300 -6.362 -19.823 1.00 0.05 H new ATOM 0 HE ARG A 21 -7.935 -7.676 -21.635 1.00 41.23 H new ATOM 0 HH11 ARG A 21 -9.620 -8.721 -18.714 1.00 53.13 H new ATOM 0 HH12 ARG A 21 -10.680 -9.834 -19.585 1.00 53.13 H new ATOM 0 HH21 ARG A 21 -9.299 -9.108 -22.746 1.00 72.24 H new ATOM 0 HH22 ARG A 21 -10.499 -10.053 -21.858 1.00 72.24 H new ATOM 179 N THR A 22 -3.851 -5.766 -18.438 1.00 12.31 N ATOM 180 CA THR A 22 -3.150 -5.222 -17.282 1.00 1.31 C ATOM 181 C THR A 22 -3.943 -5.450 -16.000 1.00 51.22 C ATOM 182 O THR A 22 -4.986 -4.831 -15.786 1.00 21.54 O ATOM 183 CB THR A 22 -2.883 -3.713 -17.445 1.00 60.53 C ATOM 184 OG1 THR A 22 -2.418 -3.439 -18.771 1.00 65.24 O ATOM 185 CG2 THR A 22 -1.855 -3.233 -16.432 1.00 40.01 C ATOM 0 H THR A 22 -4.181 -5.064 -19.100 1.00 12.31 H new ATOM 0 HA THR A 22 -2.197 -5.747 -17.215 1.00 1.31 H new ATOM 0 HB THR A 22 -3.817 -3.180 -17.271 1.00 60.53 H new ATOM 0 HG1 THR A 22 -2.252 -2.478 -18.867 1.00 65.24 H new ATOM 0 HG21 THR A 22 -1.683 -2.165 -16.566 1.00 40.01 H new ATOM 0 HG22 THR A 22 -2.225 -3.417 -15.423 1.00 40.01 H new ATOM 0 HG23 THR A 22 -0.919 -3.773 -16.579 1.00 40.01 H new ATOM 193 N TYR A 23 -3.443 -6.340 -15.151 1.00 64.21 N ATOM 194 CA TYR A 23 -4.106 -6.651 -13.890 1.00 60.14 C ATOM 195 C TYR A 23 -3.184 -6.373 -12.707 1.00 15.12 C ATOM 196 O TYR A 23 -1.964 -6.496 -12.813 1.00 70.21 O ATOM 197 CB TYR A 23 -4.551 -8.114 -13.872 1.00 32.35 C ATOM 198 CG TYR A 23 -3.406 -9.097 -13.972 1.00 14.01 C ATOM 199 CD1 TYR A 23 -2.629 -9.404 -12.862 1.00 73.41 C ATOM 200 CD2 TYR A 23 -3.103 -9.719 -15.177 1.00 3.21 C ATOM 201 CE1 TYR A 23 -1.582 -10.301 -12.950 1.00 0.14 C ATOM 202 CE2 TYR A 23 -2.058 -10.618 -15.273 1.00 52.23 C ATOM 203 CZ TYR A 23 -1.301 -10.905 -14.157 1.00 65.22 C ATOM 204 OH TYR A 23 -0.259 -11.800 -14.248 1.00 50.11 O ATOM 0 H TYR A 23 -2.580 -6.859 -15.313 1.00 64.21 H new ATOM 0 HA TYR A 23 -4.983 -6.010 -13.802 1.00 60.14 H new ATOM 0 HB2 TYR A 23 -5.104 -8.305 -12.952 1.00 32.35 H new ATOM 0 HB3 TYR A 23 -5.239 -8.286 -14.699 1.00 32.35 H new ATOM 0 HD1 TYR A 23 -2.847 -8.934 -11.915 1.00 73.41 H new ATOM 0 HD2 TYR A 23 -3.694 -9.496 -16.053 1.00 3.21 H new ATOM 0 HE1 TYR A 23 -0.987 -10.528 -12.078 1.00 0.14 H new ATOM 0 HE2 TYR A 23 -1.835 -11.093 -16.217 1.00 52.23 H new ATOM 0 HH TYR A 23 -0.196 -12.136 -15.166 1.00 50.11 H new ATOM 214 N TYR A 24 -3.778 -5.998 -11.579 1.00 41.42 N ATOM 215 CA TYR A 24 -3.012 -5.700 -10.375 1.00 1.22 C ATOM 216 C TYR A 24 -3.051 -6.873 -9.401 1.00 23.25 C ATOM 217 O TYR A 24 -4.099 -7.482 -9.185 1.00 51.22 O ATOM 218 CB TYR A 24 -3.557 -4.441 -9.697 1.00 25.41 C ATOM 219 CG TYR A 24 -3.653 -3.249 -10.622 1.00 34.13 C ATOM 220 CD1 TYR A 24 -4.730 -3.103 -11.488 1.00 63.34 C ATOM 221 CD2 TYR A 24 -2.669 -2.269 -10.630 1.00 23.13 C ATOM 222 CE1 TYR A 24 -4.822 -2.016 -12.336 1.00 33.12 C ATOM 223 CE2 TYR A 24 -2.754 -1.178 -11.472 1.00 43.14 C ATOM 224 CZ TYR A 24 -3.832 -1.056 -12.324 1.00 12.14 C ATOM 225 OH TYR A 24 -3.920 0.029 -13.166 1.00 22.13 O ATOM 0 H TYR A 24 -4.787 -5.893 -11.474 1.00 41.42 H new ATOM 0 HA TYR A 24 -1.976 -5.528 -10.667 1.00 1.22 H new ATOM 0 HB2 TYR A 24 -4.546 -4.656 -9.291 1.00 25.41 H new ATOM 0 HB3 TYR A 24 -2.915 -4.185 -8.854 1.00 25.41 H new ATOM 0 HD1 TYR A 24 -5.508 -3.852 -11.498 1.00 63.34 H new ATOM 0 HD2 TYR A 24 -1.822 -2.362 -9.966 1.00 23.13 H new ATOM 0 HE1 TYR A 24 -5.665 -1.919 -13.005 1.00 33.12 H new ATOM 0 HE2 TYR A 24 -1.981 -0.424 -11.464 1.00 43.14 H new ATOM 0 HH TYR A 24 -3.143 0.611 -13.032 1.00 22.13 H new ATOM 235 N TYR A 25 -1.900 -7.184 -8.814 1.00 33.41 N ATOM 236 CA TYR A 25 -1.800 -8.286 -7.863 1.00 54.44 C ATOM 237 C TYR A 25 -1.161 -7.822 -6.558 1.00 65.32 C ATOM 238 O TYR A 25 -0.014 -7.378 -6.540 1.00 4.21 O ATOM 239 CB TYR A 25 -0.987 -9.433 -8.464 1.00 62.20 C ATOM 240 CG TYR A 25 -0.744 -10.572 -7.500 1.00 65.31 C ATOM 241 CD1 TYR A 25 0.326 -10.542 -6.614 1.00 31.33 C ATOM 242 CD2 TYR A 25 -1.584 -11.679 -7.475 1.00 51.51 C ATOM 243 CE1 TYR A 25 0.552 -11.581 -5.732 1.00 22.31 C ATOM 244 CE2 TYR A 25 -1.366 -12.721 -6.596 1.00 33.53 C ATOM 245 CZ TYR A 25 -0.297 -12.668 -5.726 1.00 63.45 C ATOM 246 OH TYR A 25 -0.075 -13.705 -4.849 1.00 15.24 O ATOM 0 H TYR A 25 -1.024 -6.689 -8.980 1.00 33.41 H new ATOM 0 HA TYR A 25 -2.808 -8.639 -7.647 1.00 54.44 H new ATOM 0 HB2 TYR A 25 -1.508 -9.816 -9.342 1.00 62.20 H new ATOM 0 HB3 TYR A 25 -0.027 -9.047 -8.806 1.00 62.20 H new ATOM 0 HD1 TYR A 25 0.992 -9.692 -6.615 1.00 31.33 H new ATOM 0 HD2 TYR A 25 -2.422 -11.725 -8.155 1.00 51.51 H new ATOM 0 HE1 TYR A 25 1.389 -11.542 -5.051 1.00 22.31 H new ATOM 0 HE2 TYR A 25 -2.029 -13.573 -6.590 1.00 33.53 H new ATOM 0 HH TYR A 25 -0.764 -14.391 -4.973 1.00 15.24 H new ATOM 256 N ASN A 26 -1.912 -7.931 -5.467 1.00 40.13 N ATOM 257 CA ASN A 26 -1.420 -7.524 -4.156 1.00 45.44 C ATOM 258 C ASN A 26 -0.532 -8.606 -3.548 1.00 52.44 C ATOM 259 O ASN A 26 -0.951 -9.753 -3.392 1.00 71.10 O ATOM 260 CB ASN A 26 -2.591 -7.223 -3.219 1.00 50.23 C ATOM 261 CG ASN A 26 -2.134 -6.702 -1.871 1.00 5.05 C ATOM 262 OD1 ASN A 26 -2.548 -7.204 -0.826 1.00 10.03 O ATOM 263 ND2 ASN A 26 -1.274 -5.690 -1.888 1.00 14.51 N ATOM 0 H ASN A 26 -2.864 -8.298 -5.465 1.00 40.13 H new ATOM 0 HA ASN A 26 -0.825 -6.620 -4.284 1.00 45.44 H new ATOM 0 HB2 ASN A 26 -3.247 -6.488 -3.686 1.00 50.23 H new ATOM 0 HB3 ASN A 26 -3.179 -8.129 -3.075 1.00 50.23 H new ATOM 0 HD21 ASN A 26 -0.930 -5.298 -1.011 1.00 14.51 H new ATOM 0 HD22 ASN A 26 -0.957 -5.305 -2.778 1.00 14.51 H new ATOM 270 N THR A 27 0.697 -8.232 -3.206 1.00 30.20 N ATOM 271 CA THR A 27 1.644 -9.170 -2.616 1.00 10.53 C ATOM 272 C THR A 27 1.412 -9.315 -1.116 1.00 55.12 C ATOM 273 O THR A 27 1.985 -10.193 -0.473 1.00 31.22 O ATOM 274 CB THR A 27 3.099 -8.725 -2.857 1.00 71.34 C ATOM 275 OG1 THR A 27 3.414 -7.605 -2.023 1.00 62.01 O ATOM 276 CG2 THR A 27 3.316 -8.354 -4.317 1.00 21.34 C ATOM 0 H THR A 27 1.060 -7.286 -3.327 1.00 30.20 H new ATOM 0 HA THR A 27 1.480 -10.132 -3.102 1.00 10.53 H new ATOM 0 HB THR A 27 3.756 -9.558 -2.608 1.00 71.34 H new ATOM 0 HG1 THR A 27 3.972 -6.972 -2.522 1.00 62.01 H new ATOM 0 HG21 THR A 27 4.350 -8.043 -4.464 1.00 21.34 H new ATOM 0 HG22 THR A 27 3.104 -9.218 -4.947 1.00 21.34 H new ATOM 0 HG23 THR A 27 2.649 -7.535 -4.587 1.00 21.34 H new ATOM 284 N GLU A 28 0.567 -8.448 -0.566 1.00 74.41 N ATOM 285 CA GLU A 28 0.259 -8.482 0.859 1.00 43.21 C ATOM 286 C GLU A 28 -0.819 -9.519 1.159 1.00 62.31 C ATOM 287 O GLU A 28 -0.761 -10.217 2.172 1.00 61.52 O ATOM 288 CB GLU A 28 -0.198 -7.102 1.337 1.00 32.11 C ATOM 289 CG GLU A 28 0.017 -6.871 2.823 1.00 5.42 C ATOM 290 CD GLU A 28 1.482 -6.919 3.215 1.00 74.02 C ATOM 291 OE1 GLU A 28 2.284 -6.188 2.598 1.00 45.12 O ATOM 292 OE2 GLU A 28 1.825 -7.688 4.137 1.00 14.52 O ATOM 0 H GLU A 28 0.084 -7.715 -1.085 1.00 74.41 H new ATOM 0 HA GLU A 28 1.166 -8.762 1.394 1.00 43.21 H new ATOM 0 HB2 GLU A 28 0.340 -6.337 0.777 1.00 32.11 H new ATOM 0 HB3 GLU A 28 -1.257 -6.980 1.108 1.00 32.11 H new ATOM 0 HG2 GLU A 28 -0.398 -5.902 3.100 1.00 5.42 H new ATOM 0 HG3 GLU A 28 -0.531 -7.625 3.387 1.00 5.42 H new ATOM 299 N THR A 29 -1.803 -9.615 0.271 1.00 55.13 N ATOM 300 CA THR A 29 -2.896 -10.565 0.440 1.00 42.31 C ATOM 301 C THR A 29 -2.819 -11.681 -0.595 1.00 60.04 C ATOM 302 O THR A 29 -3.575 -12.651 -0.535 1.00 63.11 O ATOM 303 CB THR A 29 -4.266 -9.870 0.329 1.00 73.42 C ATOM 304 OG1 THR A 29 -4.493 -9.446 -1.020 1.00 23.20 O ATOM 305 CG2 THR A 29 -4.343 -8.672 1.262 1.00 1.24 C ATOM 0 H THR A 29 -1.866 -9.046 -0.573 1.00 55.13 H new ATOM 0 HA THR A 29 -2.793 -10.991 1.438 1.00 42.31 H new ATOM 0 HB THR A 29 -5.035 -10.586 0.619 1.00 73.42 H new ATOM 0 HG1 THR A 29 -3.981 -8.629 -1.197 1.00 23.20 H new ATOM 0 HG21 THR A 29 -5.320 -8.198 1.166 1.00 1.24 H new ATOM 0 HG22 THR A 29 -4.200 -9.002 2.291 1.00 1.24 H new ATOM 0 HG23 THR A 29 -3.564 -7.956 0.999 1.00 1.24 H new ATOM 313 N LYS A 30 -1.901 -11.539 -1.545 1.00 42.42 N ATOM 314 CA LYS A 30 -1.723 -12.536 -2.594 1.00 1.12 C ATOM 315 C LYS A 30 -2.975 -12.645 -3.459 1.00 23.24 C ATOM 316 O LYS A 30 -3.354 -13.737 -3.881 1.00 62.11 O ATOM 317 CB LYS A 30 -1.394 -13.898 -1.980 1.00 22.42 C ATOM 318 CG LYS A 30 -0.316 -13.840 -0.911 1.00 51.40 C ATOM 319 CD LYS A 30 -0.903 -13.993 0.482 1.00 73.30 C ATOM 320 CE LYS A 30 0.043 -14.744 1.406 1.00 4.42 C ATOM 321 NZ LYS A 30 0.011 -16.212 1.161 1.00 74.04 N ATOM 0 H LYS A 30 -1.268 -10.742 -1.610 1.00 42.42 H new ATOM 0 HA LYS A 30 -0.893 -12.219 -3.226 1.00 1.12 H new ATOM 0 HB2 LYS A 30 -2.301 -14.320 -1.547 1.00 22.42 H new ATOM 0 HB3 LYS A 30 -1.073 -14.576 -2.771 1.00 22.42 H new ATOM 0 HG2 LYS A 30 0.415 -14.629 -1.087 1.00 51.40 H new ATOM 0 HG3 LYS A 30 0.216 -12.891 -0.980 1.00 51.40 H new ATOM 0 HD2 LYS A 30 -1.115 -13.008 0.899 1.00 73.30 H new ATOM 0 HD3 LYS A 30 -1.853 -14.525 0.421 1.00 73.30 H new ATOM 0 HE2 LYS A 30 1.059 -14.374 1.264 1.00 4.42 H new ATOM 0 HE3 LYS A 30 -0.227 -14.543 2.443 1.00 4.42 H new ATOM 0 HZ1 LYS A 30 0.669 -16.687 1.811 1.00 74.04 H new ATOM 0 HZ2 LYS A 30 -0.952 -16.570 1.321 1.00 74.04 H new ATOM 0 HZ3 LYS A 30 0.293 -16.406 0.179 1.00 74.04 H new ATOM 335 N GLN A 31 -3.610 -11.507 -3.718 1.00 72.24 N ATOM 336 CA GLN A 31 -4.819 -11.477 -4.534 1.00 3.32 C ATOM 337 C GLN A 31 -4.571 -10.740 -5.846 1.00 73.12 C ATOM 338 O GLN A 31 -3.540 -10.092 -6.021 1.00 5.14 O ATOM 339 CB GLN A 31 -5.960 -10.807 -3.767 1.00 31.13 C ATOM 340 CG GLN A 31 -6.405 -11.584 -2.538 1.00 53.31 C ATOM 341 CD GLN A 31 -7.906 -11.538 -2.331 1.00 13.42 C ATOM 342 OE1 GLN A 31 -8.386 -11.134 -1.271 1.00 52.00 O ATOM 343 NE2 GLN A 31 -8.657 -11.952 -3.345 1.00 12.14 N ATOM 0 H GLN A 31 -3.309 -10.595 -3.376 1.00 72.24 H new ATOM 0 HA GLN A 31 -5.099 -12.505 -4.763 1.00 3.32 H new ATOM 0 HB2 GLN A 31 -5.645 -9.809 -3.462 1.00 31.13 H new ATOM 0 HB3 GLN A 31 -6.812 -10.681 -4.435 1.00 31.13 H new ATOM 0 HG2 GLN A 31 -6.087 -12.622 -2.634 1.00 53.31 H new ATOM 0 HG3 GLN A 31 -5.908 -11.179 -1.657 1.00 53.31 H new ATOM 0 HE21 GLN A 31 -8.217 -12.279 -4.205 1.00 12.14 H new ATOM 0 HE22 GLN A 31 -9.674 -11.943 -3.264 1.00 12.14 H new ATOM 352 N SER A 32 -5.525 -10.845 -6.767 1.00 4.34 N ATOM 353 CA SER A 32 -5.408 -10.192 -8.065 1.00 52.23 C ATOM 354 C SER A 32 -6.734 -9.557 -8.475 1.00 62.30 C ATOM 355 O SER A 32 -7.807 -10.049 -8.123 1.00 3.30 O ATOM 356 CB SER A 32 -4.962 -11.198 -9.127 1.00 64.25 C ATOM 357 OG SER A 32 -6.076 -11.833 -9.729 1.00 54.04 O ATOM 0 H SER A 32 -6.386 -11.376 -6.638 1.00 4.34 H new ATOM 0 HA SER A 32 -4.658 -9.405 -7.982 1.00 52.23 H new ATOM 0 HB2 SER A 32 -4.374 -10.689 -9.890 1.00 64.25 H new ATOM 0 HB3 SER A 32 -4.314 -11.948 -8.673 1.00 64.25 H new ATOM 0 HG SER A 32 -5.764 -12.470 -10.405 1.00 54.04 H new ATOM 363 N THR A 33 -6.652 -8.461 -9.222 1.00 41.33 N ATOM 364 CA THR A 33 -7.843 -7.757 -9.680 1.00 12.11 C ATOM 365 C THR A 33 -7.599 -7.077 -11.022 1.00 45.20 C ATOM 366 O THR A 33 -6.458 -6.964 -11.472 1.00 74.04 O ATOM 367 CB THR A 33 -8.299 -6.699 -8.657 1.00 24.32 C ATOM 368 OG1 THR A 33 -9.555 -6.141 -9.056 1.00 13.11 O ATOM 369 CG2 THR A 33 -7.264 -5.592 -8.527 1.00 11.43 C ATOM 0 H THR A 33 -5.772 -8.041 -9.523 1.00 41.33 H new ATOM 0 HA THR A 33 -8.628 -8.505 -9.793 1.00 12.11 H new ATOM 0 HB THR A 33 -8.411 -7.186 -7.688 1.00 24.32 H new ATOM 0 HG1 THR A 33 -9.990 -5.728 -8.281 1.00 13.11 H new ATOM 0 HG21 THR A 33 -7.607 -4.857 -7.799 1.00 11.43 H new ATOM 0 HG22 THR A 33 -6.317 -6.017 -8.194 1.00 11.43 H new ATOM 0 HG23 THR A 33 -7.125 -5.108 -9.494 1.00 11.43 H new ATOM 377 N TRP A 34 -8.675 -6.625 -11.656 1.00 23.14 N ATOM 378 CA TRP A 34 -8.576 -5.955 -12.947 1.00 43.22 C ATOM 379 C TRP A 34 -8.636 -4.440 -12.781 1.00 23.43 C ATOM 380 O TRP A 34 -8.265 -3.693 -13.685 1.00 63.11 O ATOM 381 CB TRP A 34 -9.698 -6.423 -13.875 1.00 61.02 C ATOM 382 CG TRP A 34 -9.800 -7.915 -13.978 1.00 43.25 C ATOM 383 CD1 TRP A 34 -10.778 -8.708 -13.450 1.00 62.01 C ATOM 384 CD2 TRP A 34 -8.888 -8.791 -14.650 1.00 34.42 C ATOM 385 NE1 TRP A 34 -10.529 -10.025 -13.753 1.00 33.24 N ATOM 386 CE2 TRP A 34 -9.377 -10.103 -14.489 1.00 3.14 C ATOM 387 CE3 TRP A 34 -7.709 -8.596 -15.373 1.00 62.32 C ATOM 388 CZ2 TRP A 34 -8.725 -11.211 -15.023 1.00 45.34 C ATOM 389 CZ3 TRP A 34 -7.063 -9.697 -15.903 1.00 44.21 C ATOM 390 CH2 TRP A 34 -7.572 -10.990 -15.727 1.00 23.41 C ATOM 0 H TRP A 34 -9.626 -6.710 -11.297 1.00 23.14 H new ATOM 0 HA TRP A 34 -7.615 -6.215 -13.390 1.00 43.22 H new ATOM 0 HB2 TRP A 34 -10.647 -6.025 -13.515 1.00 61.02 H new ATOM 0 HB3 TRP A 34 -9.534 -6.008 -14.869 1.00 61.02 H new ATOM 0 HD1 TRP A 34 -11.623 -8.353 -12.879 1.00 62.01 H new ATOM 0 HE1 TRP A 34 -11.109 -10.817 -13.475 1.00 33.24 H new ATOM 0 HE3 TRP A 34 -7.309 -7.603 -15.515 1.00 62.32 H new ATOM 0 HZ2 TRP A 34 -9.115 -12.209 -14.887 1.00 45.34 H new ATOM 0 HZ3 TRP A 34 -6.150 -9.558 -16.463 1.00 44.21 H new ATOM 0 HH2 TRP A 34 -7.044 -11.829 -16.155 1.00 23.41 H new ATOM 401 N GLU A 35 -9.105 -3.995 -11.619 1.00 63.02 N ATOM 402 CA GLU A 35 -9.213 -2.569 -11.336 1.00 40.33 C ATOM 403 C GLU A 35 -8.122 -2.122 -10.367 1.00 13.00 C ATOM 404 O GLU A 35 -7.647 -2.906 -9.545 1.00 43.31 O ATOM 405 CB GLU A 35 -10.591 -2.244 -10.755 1.00 61.45 C ATOM 406 CG GLU A 35 -10.797 -2.772 -9.346 1.00 24.34 C ATOM 407 CD GLU A 35 -12.190 -2.494 -8.816 1.00 70.00 C ATOM 408 OE1 GLU A 35 -12.869 -1.605 -9.372 1.00 5.22 O ATOM 409 OE2 GLU A 35 -12.602 -3.164 -7.846 1.00 62.55 O ATOM 0 H GLU A 35 -9.416 -4.601 -10.860 1.00 63.02 H new ATOM 0 HA GLU A 35 -9.086 -2.028 -12.274 1.00 40.33 H new ATOM 0 HB2 GLU A 35 -10.729 -1.163 -10.753 1.00 61.45 H new ATOM 0 HB3 GLU A 35 -11.358 -2.662 -11.406 1.00 61.45 H new ATOM 0 HG2 GLU A 35 -10.616 -3.847 -9.335 1.00 24.34 H new ATOM 0 HG3 GLU A 35 -10.062 -2.318 -8.681 1.00 24.34 H new ATOM 416 N LYS A 36 -7.730 -0.857 -10.470 1.00 1.34 N ATOM 417 CA LYS A 36 -6.696 -0.303 -9.603 1.00 71.11 C ATOM 418 C LYS A 36 -7.008 -0.583 -8.136 1.00 71.25 C ATOM 419 O LYS A 36 -8.152 -0.834 -7.757 1.00 53.42 O ATOM 420 CB LYS A 36 -6.566 1.205 -9.829 1.00 33.02 C ATOM 421 CG LYS A 36 -5.332 1.597 -10.623 1.00 12.12 C ATOM 422 CD LYS A 36 -4.618 2.782 -9.994 1.00 51.04 C ATOM 423 CE LYS A 36 -3.743 3.506 -11.006 1.00 61.21 C ATOM 424 NZ LYS A 36 -4.540 4.048 -12.141 1.00 44.32 N ATOM 0 H LYS A 36 -8.113 -0.195 -11.145 1.00 1.34 H new ATOM 0 HA LYS A 36 -5.751 -0.785 -9.853 1.00 71.11 H new ATOM 0 HB2 LYS A 36 -7.453 1.563 -10.352 1.00 33.02 H new ATOM 0 HB3 LYS A 36 -6.541 1.708 -8.862 1.00 33.02 H new ATOM 0 HG2 LYS A 36 -4.650 0.749 -10.680 1.00 12.12 H new ATOM 0 HG3 LYS A 36 -5.619 1.845 -11.645 1.00 12.12 H new ATOM 0 HD2 LYS A 36 -5.353 3.475 -9.584 1.00 51.04 H new ATOM 0 HD3 LYS A 36 -4.005 2.438 -9.161 1.00 51.04 H new ATOM 0 HE2 LYS A 36 -3.214 4.321 -10.512 1.00 61.21 H new ATOM 0 HE3 LYS A 36 -2.986 2.821 -11.388 1.00 61.21 H new ATOM 0 HZ1 LYS A 36 -4.055 4.876 -12.542 1.00 44.32 H new ATOM 0 HZ2 LYS A 36 -4.641 3.317 -12.874 1.00 44.32 H new ATOM 0 HZ3 LYS A 36 -5.481 4.330 -11.801 1.00 44.32 H new ATOM 438 N PRO A 37 -5.968 -0.539 -7.290 1.00 72.25 N ATOM 439 CA PRO A 37 -6.107 -0.784 -5.852 1.00 12.32 C ATOM 440 C PRO A 37 -6.857 0.339 -5.143 1.00 33.21 C ATOM 441 O PRO A 37 -7.286 0.186 -3.999 1.00 72.20 O ATOM 442 CB PRO A 37 -4.659 -0.851 -5.362 1.00 24.51 C ATOM 443 CG PRO A 37 -3.886 -0.050 -6.352 1.00 60.10 C ATOM 444 CD PRO A 37 -4.577 -0.247 -7.673 1.00 44.22 C ATOM 0 HA PRO A 37 -6.683 -1.686 -5.646 1.00 12.32 H new ATOM 0 HB2 PRO A 37 -4.562 -0.439 -4.357 1.00 24.51 H new ATOM 0 HB3 PRO A 37 -4.302 -1.880 -5.321 1.00 24.51 H new ATOM 0 HG2 PRO A 37 -3.869 1.004 -6.074 1.00 60.10 H new ATOM 0 HG3 PRO A 37 -2.849 -0.384 -6.400 1.00 60.10 H new ATOM 0 HD2 PRO A 37 -4.511 0.644 -8.298 1.00 44.22 H new ATOM 0 HD3 PRO A 37 -4.135 -1.067 -8.239 1.00 44.22 H new ATOM 452 N ASP A 38 -7.012 1.466 -5.829 1.00 34.31 N ATOM 453 CA ASP A 38 -7.713 2.614 -5.265 1.00 24.10 C ATOM 454 C ASP A 38 -9.190 2.589 -5.644 1.00 50.31 C ATOM 455 O ASP A 38 -10.051 2.971 -4.851 1.00 40.01 O ATOM 456 CB ASP A 38 -7.071 3.916 -5.747 1.00 13.23 C ATOM 457 CG ASP A 38 -7.529 5.118 -4.944 1.00 4.21 C ATOM 458 OD1 ASP A 38 -6.883 5.429 -3.922 1.00 5.12 O ATOM 459 OD2 ASP A 38 -8.533 5.748 -5.337 1.00 73.44 O ATOM 0 H ASP A 38 -6.662 1.609 -6.776 1.00 34.31 H new ATOM 0 HA ASP A 38 -7.635 2.559 -4.179 1.00 24.10 H new ATOM 0 HB2 ASP A 38 -5.986 3.830 -5.680 1.00 13.23 H new ATOM 0 HB3 ASP A 38 -7.314 4.071 -6.798 1.00 13.23 H new ATOM 464 N ASP A 39 -9.476 2.139 -6.861 1.00 22.03 N ATOM 465 CA ASP A 39 -10.849 2.065 -7.345 1.00 72.44 C ATOM 466 C ASP A 39 -11.599 0.916 -6.678 1.00 74.02 C ATOM 467 O ASP A 39 -12.048 -0.016 -7.347 1.00 35.35 O ATOM 468 CB ASP A 39 -10.868 1.888 -8.865 1.00 3.05 C ATOM 469 CG ASP A 39 -10.427 3.139 -9.598 1.00 44.32 C ATOM 470 OD1 ASP A 39 -9.607 3.897 -9.039 1.00 4.52 O ATOM 471 OD2 ASP A 39 -10.901 3.360 -10.732 1.00 24.10 O ATOM 0 H ASP A 39 -8.775 1.820 -7.530 1.00 22.03 H new ATOM 0 HA ASP A 39 -11.349 2.999 -7.089 1.00 72.44 H new ATOM 0 HB2 ASP A 39 -10.215 1.060 -9.140 1.00 3.05 H new ATOM 0 HB3 ASP A 39 -11.875 1.619 -9.184 1.00 3.05 H new TER 476 ASP A 39