USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 318 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 27 GLN : amide:sc= -0.438 X(o=-1.5,f=-1.6) USER MOD Set 1.2: A 28 GLN :FLIP amide:sc= -1.04! F(o=-2.7,f=-1.5!) USER MOD Single : A 1 CYS N :NH3+ -137:sc= 0.0754! (180deg=-3.95!) USER MOD Single : A 3 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.121) USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.118) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 LYS NZ :NH3+ -177:sc= 1.14 (180deg=1.07) USER MOD Single : A 11 ASN : amide:sc= -0.0241 X(o=-0.024,f=-0.042) USER MOD Single : A 18 MET CE :methyl 141:sc= -5.95! (180deg=-12.4!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 34:sc= -0.127 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.143 K(o=-0.14,f=-1.9!) USER MOD Single : A 30 SER OG : rot 180:sc= -0.329 USER MOD Single : A 32 GLN : amide:sc= -0.496 K(o=-0.5,f=-2.8!) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.149 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.356 USER MOD Single : A 36 THR OG1 : rot -150:sc= -0.607 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.445 0.668 0.107 1.00 0.00 N ATOM 2 CA CYS A 1 2.106 0.275 -1.162 1.00 0.00 C ATOM 3 C CYS A 1 1.087 -0.184 -2.216 1.00 0.00 C ATOM 4 O CYS A 1 0.683 -1.330 -2.222 1.00 0.00 O ATOM 5 CB CYS A 1 3.108 -0.839 -0.918 1.00 0.00 C ATOM 6 SG CYS A 1 3.876 -1.602 -2.371 1.00 0.00 S ATOM 0 H1 CYS A 1 1.877 1.543 0.467 1.00 0.00 H new ATOM 0 H2 CYS A 1 0.432 0.827 -0.064 1.00 0.00 H new ATOM 0 H3 CYS A 1 1.563 -0.090 0.809 1.00 0.00 H new ATOM 0 HA CYS A 1 2.622 1.157 -1.541 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.903 -0.445 -0.285 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.608 -1.624 -0.350 1.00 0.00 H new ATOM 13 N ALA A 2 0.702 0.734 -3.061 1.00 0.00 N ATOM 14 CA ALA A 2 -0.280 0.434 -4.151 1.00 0.00 C ATOM 15 C ALA A 2 0.579 0.417 -5.436 1.00 0.00 C ATOM 16 O ALA A 2 1.725 0.817 -5.368 1.00 0.00 O ATOM 17 CB ALA A 2 -1.338 1.557 -4.158 1.00 0.00 C ATOM 0 H ALA A 2 1.032 1.699 -3.044 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.819 -0.507 -4.040 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.068 1.364 -4.944 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.843 1.587 -3.193 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.851 2.515 -4.342 1.00 0.00 H new ATOM 23 N LYS A 3 0.066 -0.021 -6.564 1.00 0.00 N ATOM 24 CA LYS A 3 0.940 -0.036 -7.807 1.00 0.00 C ATOM 25 C LYS A 3 0.301 0.806 -8.924 1.00 0.00 C ATOM 26 O LYS A 3 0.470 0.550 -10.106 1.00 0.00 O ATOM 27 CB LYS A 3 1.102 -1.521 -8.257 1.00 0.00 C ATOM 28 CG LYS A 3 2.518 -1.788 -8.829 1.00 0.00 C ATOM 29 CD LYS A 3 2.546 -3.217 -9.449 1.00 0.00 C ATOM 30 CE LYS A 3 3.971 -3.581 -9.916 1.00 0.00 C ATOM 31 NZ LYS A 3 4.868 -3.794 -8.737 1.00 0.00 N ATOM 0 H LYS A 3 -0.888 -0.361 -6.688 1.00 0.00 H new ATOM 0 HA LYS A 3 1.916 0.398 -7.590 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.920 -2.181 -7.409 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.352 -1.758 -9.012 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.766 -1.043 -9.585 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.266 -1.704 -8.041 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.202 -3.945 -8.714 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.858 -3.266 -10.293 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.941 -4.484 -10.526 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.369 -2.785 -10.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.757 -4.232 -9.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 5.073 -2.879 -8.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.398 -4.420 -8.052 1.00 0.00 H new ATOM 45 N LYS A 4 -0.405 1.796 -8.448 1.00 0.00 N ATOM 46 CA LYS A 4 -1.152 2.782 -9.299 1.00 0.00 C ATOM 47 C LYS A 4 -2.416 2.000 -9.760 1.00 0.00 C ATOM 48 O LYS A 4 -2.608 0.877 -9.330 1.00 0.00 O ATOM 49 CB LYS A 4 -0.432 3.211 -10.628 1.00 0.00 C ATOM 50 CG LYS A 4 1.023 3.698 -10.472 1.00 0.00 C ATOM 51 CD LYS A 4 1.336 4.571 -11.735 1.00 0.00 C ATOM 52 CE LYS A 4 2.793 5.065 -11.760 1.00 0.00 C ATOM 53 NZ LYS A 4 3.711 3.902 -11.928 1.00 0.00 N ATOM 0 H LYS A 4 -0.501 1.973 -7.448 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.299 3.688 -8.711 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.441 2.364 -11.314 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.014 4.006 -11.095 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.142 4.280 -9.558 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.710 2.854 -10.403 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.137 3.988 -12.634 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.664 5.429 -11.756 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.934 5.774 -12.576 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.025 5.594 -10.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.672 4.245 -12.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.722 3.339 -11.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.381 3.310 -12.717 1.00 0.00 H new ATOM 67 N ARG A 5 -3.235 2.606 -10.597 1.00 0.00 N ATOM 68 CA ARG A 5 -4.494 1.972 -11.152 1.00 0.00 C ATOM 69 C ARG A 5 -5.570 1.966 -10.082 1.00 0.00 C ATOM 70 O ARG A 5 -6.633 2.524 -10.261 1.00 0.00 O ATOM 71 CB ARG A 5 -4.209 0.502 -11.628 1.00 0.00 C ATOM 72 CG ARG A 5 -3.026 0.463 -12.643 1.00 0.00 C ATOM 73 CD ARG A 5 -3.532 0.203 -14.075 1.00 0.00 C ATOM 74 NE ARG A 5 -4.392 1.343 -14.534 1.00 0.00 N ATOM 75 CZ ARG A 5 -4.124 1.933 -15.663 1.00 0.00 C ATOM 76 NH1 ARG A 5 -4.592 1.386 -16.745 1.00 0.00 N ATOM 77 NH2 ARG A 5 -3.408 3.019 -15.635 1.00 0.00 N ATOM 0 H ARG A 5 -3.078 3.556 -10.934 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.833 2.553 -12.010 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.975 -0.124 -10.767 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -5.104 0.086 -12.091 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -2.484 1.408 -12.611 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -2.322 -0.318 -12.356 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.686 0.081 -14.751 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.101 -0.726 -14.105 1.00 0.00 H new ATOM 0 HE ARG A 5 -5.180 1.653 -13.966 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -5.144 0.530 -16.686 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.408 1.813 -17.653 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.073 3.386 -14.744 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -3.182 3.503 -16.504 1.00 0.00 H new ATOM 91 N ASN A 6 -5.254 1.338 -8.992 1.00 0.00 N ATOM 92 CA ASN A 6 -6.200 1.254 -7.845 1.00 0.00 C ATOM 93 C ASN A 6 -5.595 2.411 -7.080 1.00 0.00 C ATOM 94 O ASN A 6 -4.380 2.493 -7.008 1.00 0.00 O ATOM 95 CB ASN A 6 -6.010 -0.052 -7.052 1.00 0.00 C ATOM 96 CG ASN A 6 -7.311 -0.364 -6.301 1.00 0.00 C ATOM 97 OD1 ASN A 6 -8.187 -1.038 -6.808 1.00 0.00 O ATOM 98 ND2 ASN A 6 -7.510 0.099 -5.101 1.00 0.00 N ATOM 0 H ASN A 6 -4.361 0.868 -8.841 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.265 1.279 -8.075 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.757 -0.870 -7.726 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -5.183 0.049 -6.349 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.382 -0.107 -4.613 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -6.794 0.668 -4.649 1.00 0.00 H new ATOM 105 N TRP A 7 -6.384 3.276 -6.520 1.00 0.00 N ATOM 106 CA TRP A 7 -5.702 4.371 -5.804 1.00 0.00 C ATOM 107 C TRP A 7 -5.555 3.998 -4.346 1.00 0.00 C ATOM 108 O TRP A 7 -6.072 2.997 -3.888 1.00 0.00 O ATOM 109 CB TRP A 7 -6.520 5.681 -5.977 1.00 0.00 C ATOM 110 CG TRP A 7 -7.942 5.642 -5.454 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.334 5.146 -4.256 1.00 0.00 C ATOM 112 CD2 TRP A 7 -9.079 6.113 -6.058 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.615 5.275 -4.073 1.00 0.00 N ATOM 114 CE2 TRP A 7 -10.093 5.854 -5.142 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.384 6.730 -7.268 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.397 6.203 -5.421 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.701 7.085 -7.558 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.711 6.819 -6.632 1.00 0.00 C ATOM 0 H TRP A 7 -7.404 3.277 -6.524 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.706 4.534 -6.215 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -5.989 6.488 -5.473 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.549 5.932 -7.037 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.663 4.697 -3.539 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -10.145 4.981 -3.253 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.600 6.934 -7.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -12.176 5.999 -4.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -10.939 7.564 -8.496 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.733 7.090 -6.853 1.00 0.00 H new ATOM 129 N CYS A 8 -4.842 4.863 -3.702 1.00 0.00 N ATOM 130 CA CYS A 8 -4.527 4.763 -2.254 1.00 0.00 C ATOM 131 C CYS A 8 -5.460 5.720 -1.510 1.00 0.00 C ATOM 132 O CYS A 8 -5.576 5.715 -0.303 1.00 0.00 O ATOM 133 CB CYS A 8 -3.069 5.160 -2.128 1.00 0.00 C ATOM 134 SG CYS A 8 -2.547 6.335 -3.407 1.00 0.00 S ATOM 0 H CYS A 8 -4.439 5.687 -4.147 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.672 3.769 -1.832 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.901 5.601 -1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.448 4.266 -2.187 1.00 0.00 H new ATOM 139 N GLY A 9 -6.120 6.561 -2.262 1.00 0.00 N ATOM 140 CA GLY A 9 -7.061 7.548 -1.657 1.00 0.00 C ATOM 141 C GLY A 9 -6.158 8.720 -1.245 1.00 0.00 C ATOM 142 O GLY A 9 -6.326 9.846 -1.673 1.00 0.00 O ATOM 0 H GLY A 9 -6.046 6.606 -3.278 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.822 7.863 -2.371 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.584 7.126 -0.799 1.00 0.00 H new ATOM 146 N LYS A 10 -5.211 8.410 -0.400 1.00 0.00 N ATOM 147 CA LYS A 10 -4.224 9.388 0.120 1.00 0.00 C ATOM 148 C LYS A 10 -2.937 8.582 0.095 1.00 0.00 C ATOM 149 O LYS A 10 -2.995 7.371 0.122 1.00 0.00 O ATOM 150 CB LYS A 10 -4.594 9.793 1.566 1.00 0.00 C ATOM 151 CG LYS A 10 -3.481 10.712 2.177 1.00 0.00 C ATOM 152 CD LYS A 10 -3.721 11.005 3.672 1.00 0.00 C ATOM 153 CE LYS A 10 -5.101 11.631 3.991 1.00 0.00 C ATOM 154 NZ LYS A 10 -5.526 11.206 5.362 1.00 0.00 N ATOM 0 H LYS A 10 -5.081 7.467 -0.034 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.167 10.316 -0.448 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -5.550 10.317 1.571 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -4.716 8.901 2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.509 10.233 2.054 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.445 11.652 1.626 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.620 10.075 4.232 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.940 11.678 4.027 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.043 12.718 3.935 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.838 11.313 3.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.475 11.581 5.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -5.546 10.167 5.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.852 11.574 6.064 1.00 0.00 H new ATOM 168 N ASN A 11 -1.811 9.249 0.054 1.00 0.00 N ATOM 169 CA ASN A 11 -0.491 8.528 0.035 1.00 0.00 C ATOM 170 C ASN A 11 -0.480 7.336 1.021 1.00 0.00 C ATOM 171 O ASN A 11 0.298 6.418 0.857 1.00 0.00 O ATOM 172 CB ASN A 11 0.620 9.575 0.368 1.00 0.00 C ATOM 173 CG ASN A 11 1.923 8.946 0.902 1.00 0.00 C ATOM 174 OD1 ASN A 11 2.075 8.775 2.091 1.00 0.00 O ATOM 175 ND2 ASN A 11 2.889 8.586 0.111 1.00 0.00 N ATOM 0 H ASN A 11 -1.744 10.267 0.033 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.309 8.096 -0.949 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.846 10.150 -0.530 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.236 10.277 1.108 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.739 8.175 0.498 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.798 8.714 -0.897 1.00 0.00 H new ATOM 182 N GLU A 12 -1.346 7.410 2.009 1.00 0.00 N ATOM 183 CA GLU A 12 -1.481 6.341 3.060 1.00 0.00 C ATOM 184 C GLU A 12 -0.991 4.915 2.700 1.00 0.00 C ATOM 185 O GLU A 12 -0.044 4.446 3.301 1.00 0.00 O ATOM 186 CB GLU A 12 -2.986 6.318 3.483 1.00 0.00 C ATOM 187 CG GLU A 12 -3.228 7.579 4.359 1.00 0.00 C ATOM 188 CD GLU A 12 -4.700 7.855 4.762 1.00 0.00 C ATOM 189 OE1 GLU A 12 -5.605 7.226 4.248 1.00 0.00 O ATOM 190 OE2 GLU A 12 -4.834 8.739 5.596 1.00 0.00 O ATOM 0 H GLU A 12 -1.987 8.194 2.134 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.801 6.615 3.866 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -3.634 6.327 2.606 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -3.217 5.410 4.041 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -2.635 7.484 5.269 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -2.850 8.449 3.821 1.00 0.00 H new ATOM 197 N ASP A 13 -1.617 4.259 1.755 1.00 0.00 N ATOM 198 CA ASP A 13 -1.184 2.869 1.374 1.00 0.00 C ATOM 199 C ASP A 13 -0.517 2.848 -0.005 1.00 0.00 C ATOM 200 O ASP A 13 -0.587 1.860 -0.712 1.00 0.00 O ATOM 201 CB ASP A 13 -2.422 1.912 1.341 1.00 0.00 C ATOM 202 CG ASP A 13 -3.363 2.333 0.205 1.00 0.00 C ATOM 203 OD1 ASP A 13 -3.800 3.461 0.333 1.00 0.00 O ATOM 204 OD2 ASP A 13 -3.588 1.548 -0.705 1.00 0.00 O ATOM 0 H ASP A 13 -2.411 4.622 1.227 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.464 2.535 2.121 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.096 0.882 1.195 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.948 1.947 2.295 1.00 0.00 H new ATOM 209 N CYS A 14 0.155 3.896 -0.378 1.00 0.00 N ATOM 210 CA CYS A 14 0.811 3.901 -1.715 1.00 0.00 C ATOM 211 C CYS A 14 2.207 3.319 -1.574 1.00 0.00 C ATOM 212 O CYS A 14 2.714 3.144 -0.479 1.00 0.00 O ATOM 213 CB CYS A 14 0.800 5.340 -2.191 1.00 0.00 C ATOM 214 SG CYS A 14 1.545 5.646 -3.800 1.00 0.00 S ATOM 0 H CYS A 14 0.279 4.743 0.177 1.00 0.00 H new ATOM 0 HA CYS A 14 0.296 3.286 -2.454 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.234 5.684 -2.220 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.318 5.950 -1.451 1.00 0.00 H new ATOM 219 N CYS A 15 2.774 2.997 -2.706 1.00 0.00 N ATOM 220 CA CYS A 15 4.145 2.405 -2.749 1.00 0.00 C ATOM 221 C CYS A 15 5.103 3.382 -3.373 1.00 0.00 C ATOM 222 O CYS A 15 4.978 3.739 -4.530 1.00 0.00 O ATOM 223 CB CYS A 15 4.143 1.107 -3.584 1.00 0.00 C ATOM 224 SG CYS A 15 5.217 -0.223 -2.992 1.00 0.00 S ATOM 0 H CYS A 15 2.338 3.121 -3.619 1.00 0.00 H new ATOM 0 HA CYS A 15 4.455 2.180 -1.729 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.122 0.729 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.435 1.355 -4.604 1.00 0.00 H new ATOM 229 N CYS A 16 6.029 3.785 -2.561 1.00 0.00 N ATOM 230 CA CYS A 16 7.058 4.750 -3.023 1.00 0.00 C ATOM 231 C CYS A 16 7.730 4.359 -4.358 1.00 0.00 C ATOM 232 O CYS A 16 7.791 3.201 -4.723 1.00 0.00 O ATOM 233 CB CYS A 16 8.116 4.879 -1.934 1.00 0.00 C ATOM 234 SG CYS A 16 8.895 3.378 -1.285 1.00 0.00 S ATOM 0 H CYS A 16 6.120 3.487 -1.590 1.00 0.00 H new ATOM 0 HA CYS A 16 6.553 5.698 -3.210 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.908 5.521 -2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 16 7.661 5.404 -1.094 1.00 0.00 H new ATOM 239 N PRO A 17 8.227 5.354 -5.056 1.00 0.00 N ATOM 240 CA PRO A 17 8.027 6.815 -4.825 1.00 0.00 C ATOM 241 C PRO A 17 6.749 7.246 -5.525 1.00 0.00 C ATOM 242 O PRO A 17 6.674 7.491 -6.708 1.00 0.00 O ATOM 243 CB PRO A 17 9.292 7.453 -5.364 1.00 0.00 C ATOM 244 CG PRO A 17 9.459 6.647 -6.677 1.00 0.00 C ATOM 245 CD PRO A 17 9.126 5.190 -6.237 1.00 0.00 C ATOM 0 HA PRO A 17 7.890 7.109 -3.784 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.176 8.522 -5.543 1.00 0.00 H new ATOM 0 HB3 PRO A 17 10.140 7.332 -4.690 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.782 6.998 -7.455 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.471 6.728 -7.074 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.634 4.636 -7.037 1.00 0.00 H new ATOM 0 HD3 PRO A 17 10.029 4.638 -5.975 1.00 0.00 H new ATOM 253 N MET A 18 5.726 7.333 -4.734 1.00 0.00 N ATOM 254 CA MET A 18 4.407 7.725 -5.272 1.00 0.00 C ATOM 255 C MET A 18 3.618 8.484 -4.234 1.00 0.00 C ATOM 256 O MET A 18 3.795 8.308 -3.041 1.00 0.00 O ATOM 257 CB MET A 18 3.852 6.405 -5.666 1.00 0.00 C ATOM 258 CG MET A 18 2.620 6.461 -6.519 1.00 0.00 C ATOM 259 SD MET A 18 2.637 5.283 -7.890 1.00 0.00 S ATOM 260 CE MET A 18 3.277 3.932 -6.872 1.00 0.00 C ATOM 0 H MET A 18 5.748 7.148 -3.731 1.00 0.00 H new ATOM 0 HA MET A 18 4.411 8.420 -6.112 1.00 0.00 H new ATOM 0 HB2 MET A 18 4.622 5.850 -6.203 1.00 0.00 H new ATOM 0 HB3 MET A 18 3.624 5.840 -4.762 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.747 6.268 -5.895 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.510 7.469 -6.918 1.00 0.00 H new ATOM 0 HE1 MET A 18 2.791 2.999 -7.158 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.353 3.841 -7.022 1.00 0.00 H new ATOM 0 HE3 MET A 18 3.074 4.140 -5.822 1.00 0.00 H new ATOM 270 N LYS A 19 2.766 9.315 -4.751 1.00 0.00 N ATOM 271 CA LYS A 19 1.900 10.131 -3.838 1.00 0.00 C ATOM 272 C LYS A 19 0.517 9.815 -4.360 1.00 0.00 C ATOM 273 O LYS A 19 0.389 9.404 -5.502 1.00 0.00 O ATOM 274 CB LYS A 19 2.166 11.652 -3.999 1.00 0.00 C ATOM 275 CG LYS A 19 1.301 12.559 -3.024 1.00 0.00 C ATOM 276 CD LYS A 19 1.836 12.638 -1.553 1.00 0.00 C ATOM 277 CE LYS A 19 0.787 13.426 -0.686 1.00 0.00 C ATOM 278 NZ LYS A 19 1.191 13.538 0.759 1.00 0.00 N ATOM 0 H LYS A 19 2.625 9.470 -5.749 1.00 0.00 H new ATOM 0 HA LYS A 19 2.065 9.905 -2.785 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.223 11.848 -3.820 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.958 11.941 -5.029 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.256 13.568 -3.434 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.280 12.177 -3.005 1.00 0.00 H new ATOM 0 HD2 LYS A 19 1.986 11.637 -1.150 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.803 13.140 -1.527 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.657 14.426 -1.101 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.180 12.926 -0.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.464 14.066 1.283 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.289 12.586 1.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.100 14.039 0.828 1.00 0.00 H new ATOM 292 N CYS A 20 -0.496 9.999 -3.565 1.00 0.00 N ATOM 293 CA CYS A 20 -1.826 9.687 -4.140 1.00 0.00 C ATOM 294 C CYS A 20 -2.132 11.053 -4.794 1.00 0.00 C ATOM 295 O CYS A 20 -1.923 12.089 -4.188 1.00 0.00 O ATOM 296 CB CYS A 20 -2.726 9.279 -2.965 1.00 0.00 C ATOM 297 SG CYS A 20 -3.833 7.898 -3.332 1.00 0.00 S ATOM 0 H CYS A 20 -0.469 10.331 -2.601 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.937 8.873 -4.857 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.098 9.012 -2.115 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.323 10.139 -2.662 1.00 0.00 H new ATOM 302 N ILE A 21 -2.608 11.006 -6.007 1.00 0.00 N ATOM 303 CA ILE A 21 -2.936 12.238 -6.777 1.00 0.00 C ATOM 304 C ILE A 21 -4.422 12.468 -6.669 1.00 0.00 C ATOM 305 O ILE A 21 -5.145 11.579 -6.281 1.00 0.00 O ATOM 306 CB ILE A 21 -2.538 12.034 -8.260 1.00 0.00 C ATOM 307 CG1 ILE A 21 -1.097 11.552 -8.439 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.686 13.309 -9.091 1.00 0.00 C ATOM 309 CD1 ILE A 21 -0.062 12.420 -7.737 1.00 0.00 C ATOM 0 H ILE A 21 -2.788 10.138 -6.511 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.394 13.098 -6.384 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.230 11.268 -8.610 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.016 10.532 -8.063 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -0.866 11.518 -9.504 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.393 13.108 -10.122 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.724 13.641 -9.067 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.046 14.089 -8.678 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.934 12.012 -7.912 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.112 13.436 -8.130 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.265 12.435 -6.666 1.00 0.00 H new ATOM 321 N TYR A 22 -4.796 13.662 -7.039 1.00 0.00 N ATOM 322 CA TYR A 22 -6.223 14.100 -7.002 1.00 0.00 C ATOM 323 C TYR A 22 -6.693 14.647 -8.367 1.00 0.00 C ATOM 324 O TYR A 22 -7.556 14.053 -8.981 1.00 0.00 O ATOM 325 CB TYR A 22 -6.263 15.130 -5.863 1.00 0.00 C ATOM 326 CG TYR A 22 -5.934 14.358 -4.568 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.918 13.679 -3.890 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.646 14.309 -4.071 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.629 12.968 -2.745 1.00 0.00 C ATOM 330 CE2 TYR A 22 -4.359 13.597 -2.925 1.00 0.00 C ATOM 331 CZ TYR A 22 -5.351 12.922 -2.256 1.00 0.00 C ATOM 332 OH TYR A 22 -5.079 12.209 -1.110 1.00 0.00 O ATOM 0 H TYR A 22 -4.150 14.376 -7.377 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.921 13.284 -6.815 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.540 15.927 -6.034 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.245 15.599 -5.797 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.932 13.703 -4.260 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.855 14.834 -4.586 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -7.418 12.442 -2.229 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.346 13.570 -2.551 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.659 11.420 -1.070 1.00 0.00 H new ATOM 342 N ALA A 23 -6.111 15.754 -8.766 1.00 0.00 N ATOM 343 CA ALA A 23 -6.387 16.477 -10.060 1.00 0.00 C ATOM 344 C ALA A 23 -7.529 17.481 -9.823 1.00 0.00 C ATOM 345 O ALA A 23 -7.602 18.085 -8.773 1.00 0.00 O ATOM 346 CB ALA A 23 -6.772 15.459 -11.206 1.00 0.00 C ATOM 0 H ALA A 23 -5.401 16.221 -8.203 1.00 0.00 H new ATOM 0 HA ALA A 23 -5.489 17.004 -10.381 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -6.966 16.006 -12.129 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.950 14.761 -11.364 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -7.666 14.907 -10.917 1.00 0.00 H new ATOM 352 N TRP A 24 -8.388 17.645 -10.793 1.00 0.00 N ATOM 353 CA TRP A 24 -9.524 18.603 -10.631 1.00 0.00 C ATOM 354 C TRP A 24 -10.540 17.965 -9.664 1.00 0.00 C ATOM 355 O TRP A 24 -11.281 18.658 -8.995 1.00 0.00 O ATOM 356 CB TRP A 24 -10.148 18.868 -12.035 1.00 0.00 C ATOM 357 CG TRP A 24 -10.863 17.607 -12.528 1.00 0.00 C ATOM 358 CD1 TRP A 24 -10.443 16.599 -13.359 1.00 0.00 C ATOM 359 CD2 TRP A 24 -12.124 17.257 -12.159 1.00 0.00 C ATOM 360 NE1 TRP A 24 -11.369 15.683 -13.499 1.00 0.00 N ATOM 361 CE2 TRP A 24 -12.406 16.051 -12.785 1.00 0.00 C ATOM 362 CE3 TRP A 24 -13.046 17.877 -11.331 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -13.652 15.460 -12.564 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -14.274 17.293 -11.114 1.00 0.00 C ATOM 365 CH2 TRP A 24 -14.586 16.079 -11.729 1.00 0.00 C ATOM 0 H TRP A 24 -8.354 17.159 -11.689 1.00 0.00 H new ATOM 0 HA TRP A 24 -9.200 19.559 -10.219 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -10.852 19.699 -11.980 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -9.369 19.156 -12.741 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -9.475 16.565 -13.836 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -11.297 14.836 -14.062 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -12.802 18.816 -10.857 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -13.894 14.521 -13.040 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -14.995 17.773 -10.469 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -15.548 15.619 -11.560 1.00 0.00 H new ATOM 376 N TYR A 25 -10.530 16.655 -9.658 1.00 0.00 N ATOM 377 CA TYR A 25 -11.443 15.859 -8.783 1.00 0.00 C ATOM 378 C TYR A 25 -11.531 16.333 -7.328 1.00 0.00 C ATOM 379 O TYR A 25 -10.626 16.939 -6.792 1.00 0.00 O ATOM 380 CB TYR A 25 -10.989 14.375 -8.814 1.00 0.00 C ATOM 381 CG TYR A 25 -11.914 13.636 -9.780 1.00 0.00 C ATOM 382 CD1 TYR A 25 -13.218 13.396 -9.401 1.00 0.00 C ATOM 383 CD2 TYR A 25 -11.488 13.216 -11.022 1.00 0.00 C ATOM 384 CE1 TYR A 25 -14.089 12.753 -10.241 1.00 0.00 C ATOM 385 CE2 TYR A 25 -12.364 12.570 -11.865 1.00 0.00 C ATOM 386 CZ TYR A 25 -13.670 12.333 -11.485 1.00 0.00 C ATOM 387 OH TYR A 25 -14.558 11.696 -12.325 1.00 0.00 O ATOM 0 H TYR A 25 -9.910 16.091 -10.239 1.00 0.00 H new ATOM 0 HA TYR A 25 -12.445 15.994 -9.190 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.952 14.297 -9.140 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.044 13.936 -7.818 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -13.558 13.719 -8.428 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -10.469 13.393 -11.333 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -15.107 12.575 -9.927 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.025 12.244 -12.837 1.00 0.00 H new ATOM 0 HH TYR A 25 -14.107 11.465 -13.164 1.00 0.00 H new ATOM 397 N ASN A 26 -12.647 16.006 -6.734 1.00 0.00 N ATOM 398 CA ASN A 26 -12.927 16.378 -5.315 1.00 0.00 C ATOM 399 C ASN A 26 -13.130 15.068 -4.542 1.00 0.00 C ATOM 400 O ASN A 26 -14.147 14.432 -4.741 1.00 0.00 O ATOM 401 CB ASN A 26 -14.200 17.227 -5.285 1.00 0.00 C ATOM 402 CG ASN A 26 -14.290 17.939 -3.923 1.00 0.00 C ATOM 403 OD1 ASN A 26 -14.122 17.334 -2.885 1.00 0.00 O ATOM 404 ND2 ASN A 26 -14.549 19.211 -3.848 1.00 0.00 N ATOM 0 H ASN A 26 -13.397 15.482 -7.185 1.00 0.00 H new ATOM 0 HA ASN A 26 -12.115 16.951 -4.868 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -14.185 17.959 -6.093 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -15.077 16.598 -5.441 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -14.605 19.667 -2.937 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.696 19.753 -4.700 1.00 0.00 H new ATOM 411 N GLN A 27 -12.169 14.719 -3.722 1.00 0.00 N ATOM 412 CA GLN A 27 -12.160 13.474 -2.869 1.00 0.00 C ATOM 413 C GLN A 27 -11.519 12.349 -3.712 1.00 0.00 C ATOM 414 O GLN A 27 -11.476 12.455 -4.922 1.00 0.00 O ATOM 415 CB GLN A 27 -13.628 13.062 -2.447 1.00 0.00 C ATOM 416 CG GLN A 27 -13.636 11.840 -1.486 1.00 0.00 C ATOM 417 CD GLN A 27 -15.067 11.367 -1.190 1.00 0.00 C ATOM 418 OE1 GLN A 27 -15.263 10.257 -0.747 1.00 0.00 O ATOM 419 NE2 GLN A 27 -16.092 12.137 -1.403 1.00 0.00 N ATOM 0 H GLN A 27 -11.330 15.286 -3.599 1.00 0.00 H new ATOM 0 HA GLN A 27 -11.597 13.652 -1.953 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -14.117 13.907 -1.963 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.209 12.826 -3.339 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.066 11.023 -1.929 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.139 12.106 -0.553 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -15.955 13.077 -1.776 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -17.033 11.802 -1.198 1.00 0.00 H new ATOM 428 N GLN A 28 -11.045 11.320 -3.049 1.00 0.00 N ATOM 429 CA GLN A 28 -10.391 10.124 -3.697 1.00 0.00 C ATOM 430 C GLN A 28 -8.947 10.450 -4.064 1.00 0.00 C ATOM 431 O GLN A 28 -8.590 11.601 -4.056 1.00 0.00 O ATOM 432 CB GLN A 28 -11.137 9.692 -5.002 1.00 0.00 C ATOM 433 CG GLN A 28 -12.683 9.566 -4.818 1.00 0.00 C ATOM 434 CD GLN A 28 -13.059 8.713 -3.600 1.00 0.00 C ATOM 435 OE1 GLN A 28 -14.158 8.979 -2.957 1.00 0.00 O flip ATOM 436 NE2 GLN A 28 -12.368 7.792 -3.217 1.00 0.00 N flip ATOM 0 H GLN A 28 -11.086 11.254 -2.032 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.432 9.308 -2.975 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.930 10.418 -5.788 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.739 8.735 -5.340 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -13.115 10.561 -4.709 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -13.118 9.126 -5.715 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.502 7.566 -3.707 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.653 7.244 -2.406 1.00 0.00 H new ATOM 445 N GLY A 29 -8.155 9.464 -4.382 1.00 0.00 N ATOM 446 CA GLY A 29 -6.714 9.699 -4.752 1.00 0.00 C ATOM 447 C GLY A 29 -6.238 8.889 -5.975 1.00 0.00 C ATOM 448 O GLY A 29 -7.001 8.648 -6.890 1.00 0.00 O ATOM 0 H GLY A 29 -8.443 8.486 -4.404 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.570 10.760 -4.954 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.085 9.450 -3.897 1.00 0.00 H new ATOM 452 N SER A 30 -4.981 8.495 -5.945 1.00 0.00 N ATOM 453 CA SER A 30 -4.324 7.685 -7.036 1.00 0.00 C ATOM 454 C SER A 30 -2.802 7.724 -6.922 1.00 0.00 C ATOM 455 O SER A 30 -2.139 8.701 -7.208 1.00 0.00 O ATOM 456 CB SER A 30 -4.705 8.200 -8.458 1.00 0.00 C ATOM 457 OG SER A 30 -3.881 7.473 -9.368 1.00 0.00 O ATOM 0 H SER A 30 -4.353 8.713 -5.171 1.00 0.00 H new ATOM 0 HA SER A 30 -4.687 6.665 -6.905 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.761 8.030 -8.666 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.532 9.273 -8.545 1.00 0.00 H new ATOM 0 HG SER A 30 -4.079 7.755 -10.285 1.00 0.00 H new ATOM 463 N CYS A 31 -2.301 6.607 -6.488 1.00 0.00 N ATOM 464 CA CYS A 31 -0.849 6.389 -6.292 1.00 0.00 C ATOM 465 C CYS A 31 -0.215 6.666 -7.671 1.00 0.00 C ATOM 466 O CYS A 31 -0.230 5.789 -8.516 1.00 0.00 O ATOM 467 CB CYS A 31 -0.712 4.912 -5.802 1.00 0.00 C ATOM 468 SG CYS A 31 0.799 4.247 -5.054 1.00 0.00 S ATOM 0 H CYS A 31 -2.872 5.796 -6.250 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.354 7.026 -5.559 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.510 4.753 -5.077 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.933 4.281 -6.663 1.00 0.00 H new ATOM 473 N GLN A 32 0.302 7.855 -7.895 1.00 0.00 N ATOM 474 CA GLN A 32 0.921 8.116 -9.229 1.00 0.00 C ATOM 475 C GLN A 32 2.268 8.637 -8.881 1.00 0.00 C ATOM 476 O GLN A 32 2.477 9.267 -7.852 1.00 0.00 O ATOM 477 CB GLN A 32 0.212 9.182 -10.029 1.00 0.00 C ATOM 478 CG GLN A 32 -1.272 8.811 -10.226 1.00 0.00 C ATOM 479 CD GLN A 32 -1.487 8.145 -11.590 1.00 0.00 C ATOM 480 OE1 GLN A 32 -0.937 7.118 -11.932 1.00 0.00 O ATOM 481 NE2 GLN A 32 -2.304 8.721 -12.416 1.00 0.00 N ATOM 0 H GLN A 32 0.321 8.631 -7.233 1.00 0.00 H new ATOM 0 HA GLN A 32 0.898 7.214 -9.840 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.288 10.141 -9.516 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.696 9.299 -10.999 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.592 8.136 -9.432 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.889 9.706 -10.152 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.776 9.584 -12.148 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.475 8.311 -13.334 1.00 0.00 H new ATOM 490 N THR A 33 3.172 8.408 -9.770 1.00 0.00 N ATOM 491 CA THR A 33 4.525 8.875 -9.475 1.00 0.00 C ATOM 492 C THR A 33 4.775 10.347 -9.683 1.00 0.00 C ATOM 493 O THR A 33 5.633 10.765 -10.439 1.00 0.00 O ATOM 494 CB THR A 33 5.480 8.055 -10.345 1.00 0.00 C ATOM 495 OG1 THR A 33 4.704 7.305 -11.288 1.00 0.00 O ATOM 496 CG2 THR A 33 6.204 7.142 -9.451 1.00 0.00 C ATOM 0 H THR A 33 3.037 7.932 -10.662 1.00 0.00 H new ATOM 0 HA THR A 33 4.685 8.733 -8.406 1.00 0.00 H new ATOM 0 HB THR A 33 6.181 8.690 -10.886 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.302 6.775 -11.855 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.898 6.537 -10.034 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.759 7.720 -8.712 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.493 6.491 -8.943 1.00 0.00 H new ATOM 504 N THR A 34 3.994 11.127 -8.999 1.00 0.00 N ATOM 505 CA THR A 34 4.224 12.566 -9.165 1.00 0.00 C ATOM 506 C THR A 34 3.898 13.367 -7.947 1.00 0.00 C ATOM 507 O THR A 34 3.216 12.899 -7.062 1.00 0.00 O ATOM 508 CB THR A 34 3.426 13.009 -10.426 1.00 0.00 C ATOM 509 OG1 THR A 34 3.635 14.411 -10.555 1.00 0.00 O ATOM 510 CG2 THR A 34 1.944 12.854 -10.189 1.00 0.00 C ATOM 0 H THR A 34 3.246 10.844 -8.366 1.00 0.00 H new ATOM 0 HA THR A 34 5.288 12.758 -9.307 1.00 0.00 H new ATOM 0 HB THR A 34 3.743 12.422 -11.288 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.152 14.743 -11.341 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.398 13.167 -11.079 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.717 11.810 -9.973 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.644 13.473 -9.343 1.00 0.00 H new ATOM 518 N ILE A 35 4.446 14.553 -7.998 1.00 0.00 N ATOM 519 CA ILE A 35 4.369 15.635 -6.972 1.00 0.00 C ATOM 520 C ILE A 35 5.342 15.174 -5.869 1.00 0.00 C ATOM 521 O ILE A 35 6.216 15.910 -5.467 1.00 0.00 O ATOM 522 CB ILE A 35 2.873 15.799 -6.467 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.712 17.320 -6.116 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.572 14.996 -5.186 1.00 0.00 C ATOM 525 CD1 ILE A 35 1.287 17.641 -5.620 1.00 0.00 C ATOM 0 H ILE A 35 5.004 14.838 -8.803 1.00 0.00 H new ATOM 0 HA ILE A 35 4.647 16.621 -7.343 1.00 0.00 H new ATOM 0 HB ILE A 35 2.196 15.437 -7.241 1.00 0.00 H new ATOM 0 HG12 ILE A 35 3.436 17.595 -5.349 1.00 0.00 H new ATOM 0 HG13 ILE A 35 2.936 17.923 -6.996 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.533 15.152 -4.895 1.00 0.00 H new ATOM 0 HG22 ILE A 35 2.741 13.936 -5.373 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.228 15.332 -4.383 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.214 18.703 -5.387 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.566 17.390 -6.398 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.073 17.057 -4.725 1.00 0.00 H new ATOM 537 N THR A 36 5.159 13.958 -5.419 1.00 0.00 N ATOM 538 CA THR A 36 6.049 13.394 -4.350 1.00 0.00 C ATOM 539 C THR A 36 6.371 11.972 -4.830 1.00 0.00 C ATOM 540 O THR A 36 6.589 11.080 -4.035 1.00 0.00 O ATOM 541 CB THR A 36 5.340 13.275 -2.950 1.00 0.00 C ATOM 542 OG1 THR A 36 4.569 14.446 -2.711 1.00 0.00 O ATOM 543 CG2 THR A 36 6.400 13.360 -1.844 1.00 0.00 C ATOM 0 H THR A 36 4.428 13.326 -5.746 1.00 0.00 H new ATOM 0 HA THR A 36 6.913 14.043 -4.210 1.00 0.00 H new ATOM 0 HB THR A 36 4.760 12.352 -2.949 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.525 14.618 -1.747 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.917 13.278 -0.870 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.116 12.547 -1.963 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.921 14.315 -1.912 1.00 0.00 H new ATOM 551 N GLY A 37 6.411 11.788 -6.124 1.00 0.00 N ATOM 552 CA GLY A 37 6.711 10.427 -6.659 1.00 0.00 C ATOM 553 C GLY A 37 8.077 10.351 -7.277 1.00 0.00 C ATOM 554 O GLY A 37 8.318 9.608 -8.205 1.00 0.00 O ATOM 0 H GLY A 37 6.251 12.511 -6.826 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.637 9.697 -5.853 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.962 10.157 -7.403 1.00 0.00 H new ATOM 558 N LEU A 38 8.943 11.143 -6.723 1.00 0.00 N ATOM 559 CA LEU A 38 10.346 11.174 -7.236 1.00 0.00 C ATOM 560 C LEU A 38 11.371 11.265 -6.109 1.00 0.00 C ATOM 561 O LEU A 38 12.282 10.469 -6.002 1.00 0.00 O ATOM 562 CB LEU A 38 10.392 12.374 -8.213 1.00 0.00 C ATOM 563 CG LEU A 38 11.814 12.646 -8.837 1.00 0.00 C ATOM 564 CD1 LEU A 38 11.637 13.566 -10.063 1.00 0.00 C ATOM 565 CD2 LEU A 38 12.779 13.394 -7.874 1.00 0.00 C ATOM 0 H LEU A 38 8.748 11.769 -5.942 1.00 0.00 H new ATOM 0 HA LEU A 38 10.616 10.250 -7.748 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.681 12.198 -9.020 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.061 13.269 -7.687 1.00 0.00 H new ATOM 0 HG LEU A 38 12.241 11.672 -9.075 1.00 0.00 H new ATOM 0 HD11 LEU A 38 12.610 13.767 -10.511 1.00 0.00 H new ATOM 0 HD12 LEU A 38 10.995 13.077 -10.795 1.00 0.00 H new ATOM 0 HD13 LEU A 38 11.180 14.505 -9.750 1.00 0.00 H new ATOM 0 HD21 LEU A 38 13.739 13.548 -8.368 1.00 0.00 H new ATOM 0 HD22 LEU A 38 12.350 14.359 -7.606 1.00 0.00 H new ATOM 0 HD23 LEU A 38 12.926 12.800 -6.972 1.00 0.00 H new ATOM 577 N PHE A 39 11.192 12.246 -5.271 1.00 0.00 N ATOM 578 CA PHE A 39 12.133 12.445 -4.136 1.00 0.00 C ATOM 579 C PHE A 39 11.541 11.882 -2.845 1.00 0.00 C ATOM 580 O PHE A 39 11.445 12.552 -1.834 1.00 0.00 O ATOM 581 CB PHE A 39 12.426 13.975 -4.007 1.00 0.00 C ATOM 582 CG PHE A 39 11.114 14.776 -3.932 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.380 15.026 -5.078 1.00 0.00 C ATOM 584 CD2 PHE A 39 10.643 15.247 -2.720 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.200 15.728 -5.013 1.00 0.00 C ATOM 586 CE2 PHE A 39 9.461 15.952 -2.655 1.00 0.00 C ATOM 587 CZ PHE A 39 8.738 16.192 -3.803 1.00 0.00 C ATOM 0 H PHE A 39 10.430 12.922 -5.324 1.00 0.00 H new ATOM 0 HA PHE A 39 13.065 11.911 -4.320 1.00 0.00 H new ATOM 0 HB2 PHE A 39 13.023 14.162 -3.115 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.015 14.311 -4.861 1.00 0.00 H new ATOM 0 HD1 PHE A 39 10.737 14.667 -6.032 1.00 0.00 H new ATOM 0 HD2 PHE A 39 11.206 15.061 -1.817 1.00 0.00 H new ATOM 0 HE1 PHE A 39 8.634 15.916 -5.914 1.00 0.00 H new ATOM 0 HE2 PHE A 39 9.101 16.316 -1.704 1.00 0.00 H new ATOM 0 HZ PHE A 39 7.811 16.743 -3.753 1.00 0.00 H new ATOM 597 N LYS A 40 11.167 10.635 -2.908 1.00 0.00 N ATOM 598 CA LYS A 40 10.584 9.991 -1.701 1.00 0.00 C ATOM 599 C LYS A 40 11.683 9.075 -1.171 1.00 0.00 C ATOM 600 O LYS A 40 11.919 7.996 -1.678 1.00 0.00 O ATOM 601 CB LYS A 40 9.316 9.156 -2.058 1.00 0.00 C ATOM 602 CG LYS A 40 8.886 8.298 -0.814 1.00 0.00 C ATOM 603 CD LYS A 40 8.519 9.157 0.444 1.00 0.00 C ATOM 604 CE LYS A 40 8.640 8.265 1.722 1.00 0.00 C ATOM 605 NZ LYS A 40 8.150 8.987 2.942 1.00 0.00 N ATOM 0 H LYS A 40 11.239 10.040 -3.734 1.00 0.00 H new ATOM 0 HA LYS A 40 10.268 10.734 -0.968 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.503 9.819 -2.355 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.523 8.505 -2.908 1.00 0.00 H new ATOM 0 HG2 LYS A 40 8.028 7.683 -1.086 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.697 7.617 -0.555 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.185 10.017 0.520 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.505 9.546 0.351 1.00 0.00 H new ATOM 0 HE2 LYS A 40 8.065 7.349 1.584 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.680 7.970 1.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 8.244 8.368 3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 8.715 9.848 3.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.151 9.246 2.814 1.00 0.00 H new ATOM 619 N LYS A 41 12.340 9.546 -0.149 1.00 0.00 N ATOM 620 CA LYS A 41 13.431 8.728 0.447 1.00 0.00 C ATOM 621 C LYS A 41 12.746 7.641 1.284 1.00 0.00 C ATOM 622 O LYS A 41 12.522 7.786 2.472 1.00 0.00 O ATOM 623 CB LYS A 41 14.332 9.607 1.346 1.00 0.00 C ATOM 624 CG LYS A 41 15.517 8.709 1.815 1.00 0.00 C ATOM 625 CD LYS A 41 16.396 9.407 2.867 1.00 0.00 C ATOM 626 CE LYS A 41 17.108 10.626 2.261 1.00 0.00 C ATOM 627 NZ LYS A 41 18.025 11.219 3.284 1.00 0.00 N ATOM 0 H LYS A 41 12.172 10.449 0.294 1.00 0.00 H new ATOM 0 HA LYS A 41 14.066 8.293 -0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.698 10.474 0.796 1.00 0.00 H new ATOM 0 HB3 LYS A 41 13.772 9.986 2.201 1.00 0.00 H new ATOM 0 HG2 LYS A 41 15.125 7.781 2.230 1.00 0.00 H new ATOM 0 HG3 LYS A 41 16.129 8.439 0.954 1.00 0.00 H new ATOM 0 HD2 LYS A 41 15.781 9.721 3.710 1.00 0.00 H new ATOM 0 HD3 LYS A 41 17.134 8.705 3.255 1.00 0.00 H new ATOM 0 HE2 LYS A 41 17.673 10.330 1.377 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.376 11.367 1.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 18.510 12.045 2.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 17.474 11.514 4.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 18.730 10.510 3.571 1.00 0.00 H new ATOM 641 N CYS A 42 12.430 6.602 0.574 1.00 0.00 N ATOM 642 CA CYS A 42 11.759 5.388 1.117 1.00 0.00 C ATOM 643 C CYS A 42 12.704 4.222 0.771 1.00 0.00 C ATOM 644 O CYS A 42 13.570 4.440 -0.069 1.00 0.00 O ATOM 645 CB CYS A 42 10.390 5.282 0.420 1.00 0.00 C ATOM 646 SG CYS A 42 9.251 3.889 0.639 1.00 0.00 S ATOM 647 OXT CYS A 42 12.508 3.181 1.367 1.00 0.00 O ATOM 0 H CYS A 42 12.622 6.541 -0.426 1.00 0.00 H new ATOM 0 HA CYS A 42 11.578 5.399 2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.835 6.177 0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 42 10.586 5.350 -0.650 1.00 0.00 H new