USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 246 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 5 SER OG : rot 180:sc= 0.241 USER MOD Set 1.2: A 30 LYS NZ :NH3+ 176:sc= 0.256 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -172:sc= 2.22 (180deg=2.11) USER MOD Single : A 19 GLN : amide:sc= 0.185 K(o=0.18,f=-3.6!) USER MOD Single : A 22 LYS NZ :NH3+ 160:sc= 1.16 (180deg=0.77) USER MOD Single : A 23 ASN : amide:sc= 0.63 K(o=0.63,f=-5.5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 162:sc= 0 (180deg=-0.442) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 23 N ALA A 3 -2.422 -4.709 5.999 1.00 0.00 N ATOM 24 CA ALA A 3 -3.734 -4.668 5.358 1.00 0.00 C ATOM 25 C ALA A 3 -4.434 -3.342 5.650 1.00 0.00 C ATOM 26 O ALA A 3 -5.194 -3.191 6.608 1.00 0.00 O ATOM 27 CB ALA A 3 -4.567 -5.861 5.797 1.00 0.00 C ATOM 0 HA ALA A 3 -3.607 -4.733 4.277 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.543 -5.821 5.313 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.059 -6.783 5.514 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.697 -5.836 6.879 1.00 0.00 H new ATOM 33 N ILE A 4 -4.161 -2.357 4.804 1.00 0.00 N ATOM 34 CA ILE A 4 -4.586 -0.979 4.996 1.00 0.00 C ATOM 35 C ILE A 4 -5.759 -0.617 4.104 1.00 0.00 C ATOM 36 O ILE A 4 -5.962 -1.206 3.038 1.00 0.00 O ATOM 37 CB ILE A 4 -3.417 -0.012 4.829 1.00 0.00 C ATOM 38 CG1 ILE A 4 -2.703 -0.135 3.482 1.00 0.00 C ATOM 39 CG2 ILE A 4 -2.378 -0.229 5.914 1.00 0.00 C ATOM 40 CD1 ILE A 4 -3.296 0.831 2.481 1.00 0.00 C ATOM 0 H ILE A 4 -3.626 -2.498 3.947 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.939 -0.886 6.023 1.00 0.00 H new ATOM 0 HB ILE A 4 -3.863 0.980 4.894 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -1.639 0.068 3.607 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -2.791 -1.155 3.108 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -1.554 0.471 5.774 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -2.832 -0.065 6.891 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.000 -1.250 5.857 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -2.777 0.731 1.528 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.354 0.608 2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.185 1.851 2.850 1.00 0.00 H new ATOM 52 N SER A 5 -6.492 0.405 4.527 1.00 0.00 N ATOM 53 CA SER A 5 -7.509 1.070 3.722 1.00 0.00 C ATOM 54 C SER A 5 -6.856 1.776 2.530 1.00 0.00 C ATOM 55 O SER A 5 -6.121 2.756 2.675 1.00 0.00 O ATOM 56 CB SER A 5 -8.267 2.074 4.586 1.00 0.00 C ATOM 57 OG SER A 5 -8.879 1.415 5.680 1.00 0.00 O ATOM 0 H SER A 5 -6.394 0.804 5.461 1.00 0.00 H new ATOM 0 HA SER A 5 -8.211 0.328 3.341 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.583 2.840 4.950 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.024 2.581 3.988 1.00 0.00 H new ATOM 0 HG SER A 5 -9.361 2.069 6.228 1.00 0.00 H new ATOM 63 N CYS A 6 -7.094 1.263 1.327 1.00 0.00 N ATOM 64 CA CYS A 6 -6.624 1.867 0.076 1.00 0.00 C ATOM 65 C CYS A 6 -7.195 3.278 -0.165 1.00 0.00 C ATOM 66 O CYS A 6 -6.522 4.143 -0.726 1.00 0.00 O ATOM 67 CB CYS A 6 -7.043 0.951 -1.072 1.00 0.00 C ATOM 68 SG CYS A 6 -6.284 1.369 -2.659 1.00 0.00 S ATOM 0 H CYS A 6 -7.626 0.404 1.187 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.541 1.975 0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.785 -0.077 -0.816 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.127 0.990 -1.178 1.00 0.00 H new ATOM 73 N VAL A 7 -8.426 3.521 0.300 1.00 0.00 N ATOM 74 CA VAL A 7 -9.243 4.709 -0.008 1.00 0.00 C ATOM 75 C VAL A 7 -8.639 6.056 0.404 1.00 0.00 C ATOM 76 O VAL A 7 -8.971 7.075 -0.191 1.00 0.00 O ATOM 77 CB VAL A 7 -10.618 4.513 0.655 1.00 0.00 C ATOM 78 CG1 VAL A 7 -10.630 4.766 2.166 1.00 0.00 C ATOM 79 CG2 VAL A 7 -11.717 5.348 0.002 1.00 0.00 C ATOM 0 H VAL A 7 -8.902 2.872 0.926 1.00 0.00 H new ATOM 0 HA VAL A 7 -9.309 4.774 -1.094 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.827 3.455 0.494 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.636 4.606 2.554 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.939 4.079 2.655 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -10.323 5.793 2.365 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.663 5.168 0.513 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -11.462 6.405 0.074 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.812 5.068 -1.047 1.00 0.00 H new ATOM 89 N GLY A 8 -7.758 6.051 1.408 1.00 0.00 N ATOM 90 CA GLY A 8 -7.214 7.210 2.121 1.00 0.00 C ATOM 91 C GLY A 8 -6.699 8.376 1.276 1.00 0.00 C ATOM 92 O GLY A 8 -7.464 9.206 0.783 1.00 0.00 O ATOM 0 H GLY A 8 -7.380 5.175 1.769 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.989 7.592 2.785 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.396 6.864 2.752 1.00 0.00 H new ATOM 96 N SER A 9 -5.374 8.459 1.146 1.00 0.00 N ATOM 97 CA SER A 9 -4.687 9.545 0.428 1.00 0.00 C ATOM 98 C SER A 9 -3.832 8.938 -0.693 1.00 0.00 C ATOM 99 O SER A 9 -4.157 9.131 -1.867 1.00 0.00 O ATOM 100 CB SER A 9 -3.927 10.442 1.415 1.00 0.00 C ATOM 101 OG SER A 9 -4.818 11.344 2.045 1.00 0.00 O ATOM 0 H SER A 9 -4.736 7.768 1.540 1.00 0.00 H new ATOM 0 HA SER A 9 -5.399 10.212 -0.059 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.429 9.828 2.166 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.149 10.996 0.889 1.00 0.00 H new ATOM 0 HG SER A 9 -4.322 11.909 2.673 1.00 0.00 H new ATOM 107 N PRO A 10 -2.811 8.122 -0.371 1.00 0.00 N ATOM 108 CA PRO A 10 -2.143 7.264 -1.343 1.00 0.00 C ATOM 109 C PRO A 10 -2.938 5.955 -1.509 1.00 0.00 C ATOM 110 O PRO A 10 -3.856 5.675 -0.730 1.00 0.00 O ATOM 111 CB PRO A 10 -0.784 6.983 -0.719 1.00 0.00 C ATOM 112 CG PRO A 10 -1.124 6.893 0.766 1.00 0.00 C ATOM 113 CD PRO A 10 -2.198 7.958 0.940 1.00 0.00 C ATOM 0 HA PRO A 10 -2.061 7.719 -2.330 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.348 6.057 -1.094 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -0.069 7.779 -0.925 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.491 5.903 1.036 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.254 7.092 1.391 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.936 7.651 1.681 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.766 8.896 1.290 1.00 0.00 H new ATOM 121 N GLU A 11 -2.523 5.090 -2.436 1.00 0.00 N ATOM 122 CA GLU A 11 -3.099 3.752 -2.597 1.00 0.00 C ATOM 123 C GLU A 11 -2.569 2.762 -1.542 1.00 0.00 C ATOM 124 O GLU A 11 -3.179 2.586 -0.485 1.00 0.00 O ATOM 125 CB GLU A 11 -2.878 3.219 -4.027 1.00 0.00 C ATOM 126 CG GLU A 11 -3.610 3.998 -5.123 1.00 0.00 C ATOM 127 CD GLU A 11 -3.363 3.326 -6.478 1.00 0.00 C ATOM 128 OE1 GLU A 11 -2.269 3.506 -7.059 1.00 0.00 O ATOM 129 OE2 GLU A 11 -4.214 2.521 -6.936 1.00 0.00 O ATOM 0 H GLU A 11 -1.776 5.297 -3.099 1.00 0.00 H new ATOM 0 HA GLU A 11 -4.173 3.844 -2.435 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.810 3.232 -4.243 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -3.198 2.178 -4.065 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.679 4.030 -4.910 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.259 5.030 -5.147 1.00 0.00 H new ATOM 136 N CYS A 12 -1.412 2.134 -1.797 1.00 0.00 N ATOM 137 CA CYS A 12 -0.938 0.971 -1.039 1.00 0.00 C ATOM 138 C CYS A 12 0.484 1.103 -0.443 1.00 0.00 C ATOM 139 O CYS A 12 0.580 1.321 0.770 1.00 0.00 O ATOM 140 CB CYS A 12 -1.224 -0.276 -1.898 1.00 0.00 C ATOM 141 SG CYS A 12 -0.760 -1.911 -1.267 1.00 0.00 S ATOM 0 H CYS A 12 -0.776 2.422 -2.540 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.494 0.878 -0.106 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.295 -0.295 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.719 -0.138 -2.854 1.00 0.00 H new ATOM 146 N PRO A 13 1.587 1.052 -1.217 1.00 0.00 N ATOM 147 CA PRO A 13 2.938 0.941 -0.664 1.00 0.00 C ATOM 148 C PRO A 13 3.374 2.036 0.324 1.00 0.00 C ATOM 149 O PRO A 13 3.932 1.666 1.361 1.00 0.00 O ATOM 150 CB PRO A 13 3.895 0.830 -1.849 1.00 0.00 C ATOM 151 CG PRO A 13 3.092 1.248 -3.078 1.00 0.00 C ATOM 152 CD PRO A 13 1.634 1.065 -2.668 1.00 0.00 C ATOM 0 HA PRO A 13 2.954 0.054 -0.030 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.763 1.475 -1.712 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.269 -0.188 -1.955 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.299 2.282 -3.354 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.341 0.632 -3.942 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.020 1.874 -3.064 1.00 0.00 H new ATOM 0 HD3 PRO A 13 1.236 0.135 -3.073 1.00 0.00 H new ATOM 160 N PRO A 14 3.113 3.345 0.115 1.00 0.00 N ATOM 161 CA PRO A 14 3.540 4.376 1.064 1.00 0.00 C ATOM 162 C PRO A 14 2.667 4.409 2.330 1.00 0.00 C ATOM 163 O PRO A 14 2.990 5.134 3.266 1.00 0.00 O ATOM 164 CB PRO A 14 3.489 5.689 0.284 1.00 0.00 C ATOM 165 CG PRO A 14 2.277 5.451 -0.599 1.00 0.00 C ATOM 166 CD PRO A 14 2.413 3.982 -0.996 1.00 0.00 C ATOM 0 HA PRO A 14 4.543 4.177 1.441 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.361 6.552 0.937 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.396 5.860 -0.296 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.346 5.638 -0.063 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.280 6.105 -1.471 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.436 3.527 -1.158 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.972 3.876 -1.926 1.00 0.00 H new ATOM 174 N LYS A 15 1.578 3.623 2.389 1.00 0.00 N ATOM 175 CA LYS A 15 0.717 3.466 3.574 1.00 0.00 C ATOM 176 C LYS A 15 0.988 2.160 4.350 1.00 0.00 C ATOM 177 O LYS A 15 0.468 2.003 5.451 1.00 0.00 O ATOM 178 CB LYS A 15 -0.763 3.656 3.164 1.00 0.00 C ATOM 179 CG LYS A 15 -1.582 4.312 4.291 1.00 0.00 C ATOM 180 CD LYS A 15 -3.102 4.455 4.080 1.00 0.00 C ATOM 181 CE LYS A 15 -3.543 5.157 2.786 1.00 0.00 C ATOM 182 NZ LYS A 15 -3.903 4.229 1.679 1.00 0.00 N ATOM 0 H LYS A 15 1.265 3.066 1.594 1.00 0.00 H new ATOM 0 HA LYS A 15 0.966 4.248 4.292 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.817 4.273 2.267 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.199 2.689 2.912 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.422 3.735 5.202 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.173 5.307 4.468 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.546 3.460 4.098 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.515 5.004 4.926 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.401 5.793 3.005 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.739 5.812 2.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.057 4.773 0.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.130 3.549 1.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.773 3.716 1.925 1.00 0.00 H new ATOM 196 N CYS A 16 1.821 1.244 3.833 1.00 0.00 N ATOM 197 CA CYS A 16 2.168 -0.027 4.500 1.00 0.00 C ATOM 198 C CYS A 16 3.105 0.134 5.720 1.00 0.00 C ATOM 199 O CYS A 16 3.114 -0.734 6.594 1.00 0.00 O ATOM 200 CB CYS A 16 2.797 -0.993 3.476 1.00 0.00 C ATOM 201 SG CYS A 16 1.694 -1.552 2.149 1.00 0.00 S ATOM 0 H CYS A 16 2.280 1.363 2.930 1.00 0.00 H new ATOM 0 HA CYS A 16 1.235 -0.432 4.892 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.661 -0.504 3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.168 -1.868 4.009 1.00 0.00 H new ATOM 206 N ARG A 17 3.904 1.214 5.776 1.00 0.00 N ATOM 207 CA ARG A 17 4.808 1.619 6.883 1.00 0.00 C ATOM 208 C ARG A 17 4.904 3.147 6.941 1.00 0.00 C ATOM 209 O ARG A 17 4.449 3.812 6.010 1.00 0.00 O ATOM 210 CB ARG A 17 6.236 1.063 6.685 1.00 0.00 C ATOM 211 CG ARG A 17 6.291 -0.402 6.281 1.00 0.00 C ATOM 212 CD ARG A 17 7.717 -0.942 6.301 1.00 0.00 C ATOM 213 NE ARG A 17 7.719 -2.364 5.919 1.00 0.00 N ATOM 214 CZ ARG A 17 8.369 -3.358 6.500 1.00 0.00 C ATOM 215 NH1 ARG A 17 9.039 -3.242 7.607 1.00 0.00 N ATOM 216 NH2 ARG A 17 8.374 -4.552 5.990 1.00 0.00 N ATOM 0 H ARG A 17 3.943 1.876 5.001 1.00 0.00 H new ATOM 0 HA ARG A 17 4.390 1.216 7.806 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.741 1.656 5.923 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.795 1.193 7.612 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.670 -0.989 6.958 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.872 -0.519 5.282 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.341 -0.371 5.614 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.146 -0.823 7.296 1.00 0.00 H new ATOM 0 HE ARG A 17 7.151 -2.612 5.109 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.086 -2.341 8.083 1.00 0.00 H new ATOM 0 HH12 ARG A 17 9.518 -4.052 8.001 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.869 -4.739 5.123 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.883 -5.303 6.456 1.00 0.00 H new ATOM 230 N ALA A 18 5.593 3.717 7.932 1.00 0.00 N ATOM 231 CA ALA A 18 5.945 5.143 7.904 1.00 0.00 C ATOM 232 C ALA A 18 6.860 5.461 6.696 1.00 0.00 C ATOM 233 O ALA A 18 6.602 6.395 5.941 1.00 0.00 O ATOM 234 CB ALA A 18 6.604 5.516 9.238 1.00 0.00 C ATOM 0 H ALA A 18 5.918 3.219 8.760 1.00 0.00 H new ATOM 0 HA ALA A 18 5.045 5.745 7.779 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.870 6.573 9.229 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.908 5.324 10.054 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.503 4.917 9.380 1.00 0.00 H new ATOM 240 N GLN A 19 7.846 4.595 6.431 1.00 0.00 N ATOM 241 CA GLN A 19 8.750 4.683 5.269 1.00 0.00 C ATOM 242 C GLN A 19 8.221 3.964 4.011 1.00 0.00 C ATOM 243 O GLN A 19 8.897 3.886 2.987 1.00 0.00 O ATOM 244 CB GLN A 19 10.161 4.223 5.658 1.00 0.00 C ATOM 245 CG GLN A 19 10.279 2.731 6.011 1.00 0.00 C ATOM 246 CD GLN A 19 10.035 2.386 7.479 1.00 0.00 C ATOM 247 OE1 GLN A 19 9.503 3.161 8.269 1.00 0.00 O ATOM 248 NE2 GLN A 19 10.380 1.194 7.898 1.00 0.00 N ATOM 0 H GLN A 19 8.045 3.794 7.030 1.00 0.00 H new ATOM 0 HA GLN A 19 8.796 5.733 4.982 1.00 0.00 H new ATOM 0 HB2 GLN A 19 10.839 4.441 4.833 1.00 0.00 H new ATOM 0 HB3 GLN A 19 10.497 4.812 6.512 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.569 2.173 5.401 1.00 0.00 H new ATOM 0 HG3 GLN A 19 11.276 2.387 5.735 1.00 0.00 H new ATOM 0 HE21 GLN A 19 10.823 0.536 7.256 1.00 0.00 H new ATOM 0 HE22 GLN A 19 10.206 0.923 8.866 1.00 0.00 H new ATOM 257 N GLY A 20 7.021 3.391 4.108 1.00 0.00 N ATOM 258 CA GLY A 20 6.378 2.554 3.099 1.00 0.00 C ATOM 259 C GLY A 20 7.170 1.336 2.625 1.00 0.00 C ATOM 260 O GLY A 20 7.955 0.755 3.373 1.00 0.00 O ATOM 0 H GLY A 20 6.441 3.506 4.939 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.425 2.208 3.498 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.154 3.175 2.232 1.00 0.00 H new ATOM 264 N CYS A 21 6.890 0.911 1.392 1.00 0.00 N ATOM 265 CA CYS A 21 7.329 -0.358 0.813 1.00 0.00 C ATOM 266 C CYS A 21 7.678 -0.271 -0.680 1.00 0.00 C ATOM 267 O CYS A 21 7.214 0.624 -1.388 1.00 0.00 O ATOM 268 CB CYS A 21 6.199 -1.373 1.034 1.00 0.00 C ATOM 269 SG CYS A 21 6.217 -2.208 2.645 1.00 0.00 S ATOM 0 H CYS A 21 6.329 1.464 0.744 1.00 0.00 H new ATOM 0 HA CYS A 21 8.253 -0.659 1.307 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.244 -0.861 0.919 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.252 -2.129 0.250 1.00 0.00 H new ATOM 274 N LYS A 22 8.460 -1.248 -1.164 1.00 0.00 N ATOM 275 CA LYS A 22 9.036 -1.273 -2.524 1.00 0.00 C ATOM 276 C LYS A 22 7.968 -1.192 -3.624 1.00 0.00 C ATOM 277 O LYS A 22 8.119 -0.402 -4.557 1.00 0.00 O ATOM 278 CB LYS A 22 9.919 -2.526 -2.706 1.00 0.00 C ATOM 279 CG LYS A 22 11.004 -2.658 -1.623 1.00 0.00 C ATOM 280 CD LYS A 22 11.942 -3.848 -1.872 1.00 0.00 C ATOM 281 CE LYS A 22 12.938 -4.101 -0.727 1.00 0.00 C ATOM 282 NZ LYS A 22 12.269 -4.415 0.561 1.00 0.00 N ATOM 0 H LYS A 22 8.718 -2.064 -0.609 1.00 0.00 H new ATOM 0 HA LYS A 22 9.653 -0.381 -2.628 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.288 -3.414 -2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.394 -2.490 -3.686 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.590 -1.739 -1.586 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.528 -2.772 -0.649 1.00 0.00 H new ATOM 0 HD2 LYS A 22 11.343 -4.746 -2.025 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.498 -3.674 -2.793 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.596 -4.926 -1.000 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.568 -3.221 -0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.940 -4.897 1.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.945 -3.534 1.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.452 -5.035 0.386 1.00 0.00 H new ATOM 296 N ASN A 23 6.877 -1.958 -3.500 1.00 0.00 N ATOM 297 CA ASN A 23 5.670 -1.838 -4.330 1.00 0.00 C ATOM 298 C ASN A 23 4.436 -2.385 -3.574 1.00 0.00 C ATOM 299 O ASN A 23 4.551 -2.890 -2.456 1.00 0.00 O ATOM 300 CB ASN A 23 5.918 -2.544 -5.683 1.00 0.00 C ATOM 301 CG ASN A 23 5.136 -1.958 -6.853 1.00 0.00 C ATOM 302 OD1 ASN A 23 4.047 -1.411 -6.710 1.00 0.00 O ATOM 303 ND2 ASN A 23 5.662 -2.059 -8.044 1.00 0.00 N ATOM 0 H ASN A 23 6.807 -2.698 -2.802 1.00 0.00 H new ATOM 0 HA ASN A 23 5.454 -0.790 -4.539 1.00 0.00 H new ATOM 0 HB2 ASN A 23 6.982 -2.497 -5.914 1.00 0.00 H new ATOM 0 HB3 ASN A 23 5.660 -3.598 -5.581 1.00 0.00 H new ATOM 0 HD21 ASN A 23 5.168 -1.683 -8.853 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.567 -2.513 -8.165 1.00 0.00 H new ATOM 310 N GLY A 24 3.246 -2.278 -4.157 1.00 0.00 N ATOM 311 CA GLY A 24 1.985 -2.777 -3.599 1.00 0.00 C ATOM 312 C GLY A 24 0.789 -2.383 -4.466 1.00 0.00 C ATOM 313 O GLY A 24 0.876 -1.425 -5.234 1.00 0.00 O ATOM 0 H GLY A 24 3.125 -1.826 -5.063 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.030 -3.863 -3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 24 1.851 -2.382 -2.592 1.00 0.00 H new ATOM 317 N LYS A 25 -0.330 -3.104 -4.345 1.00 0.00 N ATOM 318 CA LYS A 25 -1.542 -2.914 -5.159 1.00 0.00 C ATOM 319 C LYS A 25 -2.811 -3.172 -4.335 1.00 0.00 C ATOM 320 O LYS A 25 -2.805 -4.011 -3.432 1.00 0.00 O ATOM 321 CB LYS A 25 -1.435 -3.864 -6.366 1.00 0.00 C ATOM 322 CG LYS A 25 -2.527 -3.714 -7.435 1.00 0.00 C ATOM 323 CD LYS A 25 -2.359 -2.486 -8.341 1.00 0.00 C ATOM 324 CE LYS A 25 -3.604 -2.379 -9.235 1.00 0.00 C ATOM 325 NZ LYS A 25 -3.563 -1.267 -10.215 1.00 0.00 N ATOM 0 H LYS A 25 -0.424 -3.856 -3.662 1.00 0.00 H new ATOM 0 HA LYS A 25 -1.616 -1.883 -5.504 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.466 -3.710 -6.840 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.451 -4.890 -5.999 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.537 -4.610 -8.055 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.497 -3.657 -6.941 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.242 -1.583 -7.741 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.460 -2.582 -8.950 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.730 -3.318 -9.775 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.482 -2.255 -8.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.439 -1.266 -10.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.475 -0.362 -9.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.747 -1.391 -10.847 1.00 0.00 H new ATOM 339 N CYS A 26 -3.902 -2.472 -4.631 1.00 0.00 N ATOM 340 CA CYS A 26 -5.207 -2.714 -4.008 1.00 0.00 C ATOM 341 C CYS A 26 -6.057 -3.714 -4.811 1.00 0.00 C ATOM 342 O CYS A 26 -6.053 -3.690 -6.043 1.00 0.00 O ATOM 343 CB CYS A 26 -5.929 -1.384 -3.790 1.00 0.00 C ATOM 344 SG CYS A 26 -4.954 -0.139 -2.906 1.00 0.00 S ATOM 0 H CYS A 26 -3.909 -1.715 -5.314 1.00 0.00 H new ATOM 0 HA CYS A 26 -5.044 -3.179 -3.036 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -6.220 -0.979 -4.759 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -6.848 -1.570 -3.234 1.00 0.00 H new ATOM 349 N MET A 27 -6.794 -4.593 -4.119 1.00 0.00 N ATOM 350 CA MET A 27 -7.659 -5.600 -4.761 1.00 0.00 C ATOM 351 C MET A 27 -9.069 -5.033 -4.990 1.00 0.00 C ATOM 352 O MET A 27 -9.508 -4.897 -6.135 1.00 0.00 O ATOM 353 CB MET A 27 -7.674 -6.905 -3.952 1.00 0.00 C ATOM 354 CG MET A 27 -6.293 -7.530 -3.688 1.00 0.00 C ATOM 355 SD MET A 27 -5.388 -8.196 -5.120 1.00 0.00 S ATOM 356 CE MET A 27 -4.364 -6.786 -5.623 1.00 0.00 C ATOM 0 H MET A 27 -6.810 -4.629 -3.100 1.00 0.00 H new ATOM 0 HA MET A 27 -7.249 -5.843 -5.741 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.157 -6.714 -2.994 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.289 -7.633 -4.480 1.00 0.00 H new ATOM 0 HG2 MET A 27 -5.666 -6.774 -3.215 1.00 0.00 H new ATOM 0 HG3 MET A 27 -6.421 -8.336 -2.965 1.00 0.00 H new ATOM 0 HE1 MET A 27 -3.550 -7.136 -6.259 1.00 0.00 H new ATOM 0 HE2 MET A 27 -4.975 -6.071 -6.175 1.00 0.00 H new ATOM 0 HE3 MET A 27 -3.951 -6.302 -4.738 1.00 0.00 H new ATOM 366 N ASN A 28 -9.757 -4.613 -3.921 1.00 0.00 N ATOM 367 CA ASN A 28 -10.995 -3.830 -4.006 1.00 0.00 C ATOM 368 C ASN A 28 -10.848 -2.513 -3.230 1.00 0.00 C ATOM 369 O ASN A 28 -10.665 -1.464 -3.854 1.00 0.00 O ATOM 370 CB ASN A 28 -12.218 -4.692 -3.637 1.00 0.00 C ATOM 371 CG ASN A 28 -13.525 -4.042 -4.058 1.00 0.00 C ATOM 372 OD1 ASN A 28 -14.171 -3.346 -3.287 1.00 0.00 O ATOM 373 ND2 ASN A 28 -13.936 -4.232 -5.287 1.00 0.00 N ATOM 0 H ASN A 28 -9.466 -4.810 -2.963 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.182 -3.528 -5.036 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -12.130 -5.668 -4.113 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -12.229 -4.862 -2.560 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -14.801 -3.798 -5.608 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -13.391 -4.814 -5.923 1.00 0.00 H new ATOM 380 N ARG A 29 -10.812 -2.567 -1.894 1.00 0.00 N ATOM 381 CA ARG A 29 -10.498 -1.425 -1.009 1.00 0.00 C ATOM 382 C ARG A 29 -9.392 -1.692 0.015 1.00 0.00 C ATOM 383 O ARG A 29 -8.924 -0.757 0.655 1.00 0.00 O ATOM 384 CB ARG A 29 -11.774 -0.871 -0.358 1.00 0.00 C ATOM 385 CG ARG A 29 -12.486 -1.872 0.567 1.00 0.00 C ATOM 386 CD ARG A 29 -13.701 -1.231 1.242 1.00 0.00 C ATOM 387 NE ARG A 29 -14.756 -0.886 0.268 1.00 0.00 N ATOM 388 CZ ARG A 29 -16.050 -0.762 0.484 1.00 0.00 C ATOM 389 NH1 ARG A 29 -16.599 -0.953 1.648 1.00 0.00 N ATOM 390 NH2 ARG A 29 -16.816 -0.448 -0.516 1.00 0.00 N ATOM 0 H ARG A 29 -11.005 -3.426 -1.379 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.077 -0.656 -1.657 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -11.520 0.021 0.215 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -12.465 -0.561 -1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -12.803 -2.742 -0.009 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.790 -2.228 1.327 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -14.105 -1.916 1.987 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -13.389 -0.331 1.772 1.00 0.00 H new ATOM 0 HE ARG A 29 -14.445 -0.724 -0.690 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -16.022 -1.212 2.448 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -17.607 -0.844 1.761 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -16.413 -0.304 -1.442 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -17.821 -0.346 -0.376 1.00 0.00 H new ATOM 404 N LYS A 30 -8.903 -2.927 0.127 1.00 0.00 N ATOM 405 CA LYS A 30 -7.702 -3.275 0.909 1.00 0.00 C ATOM 406 C LYS A 30 -6.504 -3.552 -0.003 1.00 0.00 C ATOM 407 O LYS A 30 -6.635 -3.777 -1.209 1.00 0.00 O ATOM 408 CB LYS A 30 -8.003 -4.392 1.928 1.00 0.00 C ATOM 409 CG LYS A 30 -9.066 -4.025 2.987 1.00 0.00 C ATOM 410 CD LYS A 30 -8.688 -2.841 3.897 1.00 0.00 C ATOM 411 CE LYS A 30 -9.782 -2.623 4.950 1.00 0.00 C ATOM 412 NZ LYS A 30 -9.482 -1.509 5.884 1.00 0.00 N ATOM 0 H LYS A 30 -9.333 -3.732 -0.328 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.410 -2.413 1.508 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.337 -5.278 1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.078 -4.660 2.438 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.000 -3.790 2.477 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.254 -4.899 3.611 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.734 -3.037 4.386 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.561 -1.938 3.300 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -10.727 -2.421 4.446 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.915 -3.542 5.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -10.287 -1.369 6.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -8.633 -1.740 6.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.315 -0.637 5.342 1.00 0.00 H new ATOM 426 N CYS A 31 -5.324 -3.440 0.596 1.00 0.00 N ATOM 427 CA CYS A 31 -4.014 -3.409 -0.051 1.00 0.00 C ATOM 428 C CYS A 31 -3.197 -4.685 0.214 1.00 0.00 C ATOM 429 O CYS A 31 -3.187 -5.209 1.333 1.00 0.00 O ATOM 430 CB CYS A 31 -3.334 -2.121 0.446 1.00 0.00 C ATOM 431 SG CYS A 31 -1.527 -2.032 0.608 1.00 0.00 S ATOM 0 H CYS A 31 -5.250 -3.363 1.610 1.00 0.00 H new ATOM 0 HA CYS A 31 -4.103 -3.393 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.636 -1.318 -0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -3.756 -1.892 1.425 1.00 0.00 H new ATOM 436 N LYS A 32 -2.502 -5.162 -0.824 1.00 0.00 N ATOM 437 CA LYS A 32 -1.478 -6.213 -0.774 1.00 0.00 C ATOM 438 C LYS A 32 -0.135 -5.565 -1.105 1.00 0.00 C ATOM 439 O LYS A 32 0.068 -5.057 -2.207 1.00 0.00 O ATOM 440 CB LYS A 32 -1.843 -7.361 -1.736 1.00 0.00 C ATOM 441 CG LYS A 32 -0.733 -8.429 -1.806 1.00 0.00 C ATOM 442 CD LYS A 32 -1.127 -9.676 -2.613 1.00 0.00 C ATOM 443 CE LYS A 32 -2.169 -10.509 -1.859 1.00 0.00 C ATOM 444 NZ LYS A 32 -2.514 -11.754 -2.596 1.00 0.00 N ATOM 0 H LYS A 32 -2.645 -4.808 -1.770 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.416 -6.661 0.218 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.773 -7.826 -1.410 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.021 -6.957 -2.732 1.00 0.00 H new ATOM 0 HG2 LYS A 32 0.158 -7.986 -2.250 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.467 -8.731 -0.793 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.527 -9.376 -3.581 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.242 -10.282 -2.808 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.785 -10.765 -0.871 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.070 -9.914 -1.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.221 -12.292 -2.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.903 -11.509 -3.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.659 -12.333 -2.719 1.00 0.00 H new ATOM 458 N CYS A 33 0.772 -5.563 -0.132 1.00 0.00 N ATOM 459 CA CYS A 33 2.109 -4.991 -0.286 1.00 0.00 C ATOM 460 C CYS A 33 3.091 -6.036 -0.839 1.00 0.00 C ATOM 461 O CYS A 33 3.013 -7.220 -0.487 1.00 0.00 O ATOM 462 CB CYS A 33 2.574 -4.319 1.020 1.00 0.00 C ATOM 463 SG CYS A 33 2.893 -2.544 0.817 1.00 0.00 S ATOM 0 H CYS A 33 0.600 -5.960 0.792 1.00 0.00 H new ATOM 0 HA CYS A 33 2.076 -4.195 -1.030 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.814 -4.462 1.788 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.481 -4.809 1.373 1.00 0.00 H new ATOM 468 N TYR A 34 4.019 -5.605 -1.693 1.00 0.00 N ATOM 469 CA TYR A 34 4.950 -6.470 -2.420 1.00 0.00 C ATOM 470 C TYR A 34 6.411 -6.176 -2.060 1.00 0.00 C ATOM 471 O TYR A 34 6.809 -5.023 -1.872 1.00 0.00 O ATOM 472 CB TYR A 34 4.738 -6.334 -3.934 1.00 0.00 C ATOM 473 CG TYR A 34 3.359 -6.681 -4.475 1.00 0.00 C ATOM 474 CD1 TYR A 34 2.773 -7.926 -4.165 1.00 0.00 C ATOM 475 CD2 TYR A 34 2.705 -5.808 -5.368 1.00 0.00 C ATOM 476 CE1 TYR A 34 1.553 -8.309 -4.760 1.00 0.00 C ATOM 477 CE2 TYR A 34 1.490 -6.189 -5.959 1.00 0.00 C ATOM 478 CZ TYR A 34 0.910 -7.442 -5.669 1.00 0.00 C ATOM 479 OH TYR A 34 -0.227 -7.829 -6.305 1.00 0.00 O ATOM 0 H TYR A 34 4.148 -4.616 -1.905 1.00 0.00 H new ATOM 0 HA TYR A 34 4.739 -7.496 -2.120 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.963 -5.305 -4.216 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.468 -6.969 -4.436 1.00 0.00 H new ATOM 0 HD1 TYR A 34 3.262 -8.590 -3.468 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.139 -4.846 -5.597 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.111 -9.265 -4.520 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.994 -5.516 -6.643 1.00 0.00 H new ATOM 0 HH TYR A 34 -0.534 -7.108 -6.893 1.00 0.00 H new ATOM 489 N TYR A 35 7.205 -7.247 -2.012 1.00 0.00 N ATOM 490 CA TYR A 35 8.634 -7.274 -1.667 1.00 0.00 C ATOM 491 C TYR A 35 8.981 -6.583 -0.323 1.00 0.00 C ATOM 492 O TYR A 35 10.110 -6.125 -0.120 1.00 0.00 O ATOM 493 CB TYR A 35 9.440 -6.746 -2.866 1.00 0.00 C ATOM 494 CG TYR A 35 9.236 -7.501 -4.167 1.00 0.00 C ATOM 495 CD1 TYR A 35 10.025 -8.631 -4.456 1.00 0.00 C ATOM 496 CD2 TYR A 35 8.284 -7.055 -5.104 1.00 0.00 C ATOM 497 CE1 TYR A 35 9.863 -9.316 -5.675 1.00 0.00 C ATOM 498 CE2 TYR A 35 8.105 -7.749 -6.318 1.00 0.00 C ATOM 499 CZ TYR A 35 8.899 -8.880 -6.608 1.00 0.00 C ATOM 500 OH TYR A 35 8.746 -9.527 -7.793 1.00 0.00 O ATOM 0 H TYR A 35 6.849 -8.178 -2.226 1.00 0.00 H new ATOM 0 HA TYR A 35 8.921 -8.308 -1.478 1.00 0.00 H new ATOM 0 HB2 TYR A 35 9.178 -5.700 -3.027 1.00 0.00 H new ATOM 0 HB3 TYR A 35 10.499 -6.774 -2.611 1.00 0.00 H new ATOM 0 HD1 TYR A 35 10.757 -8.973 -3.740 1.00 0.00 H new ATOM 0 HD2 TYR A 35 7.689 -6.179 -4.892 1.00 0.00 H new ATOM 0 HE1 TYR A 35 10.477 -10.176 -5.896 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.361 -7.416 -7.026 1.00 0.00 H new ATOM 0 HH TYR A 35 8.037 -9.094 -8.313 1.00 0.00 H new ATOM 510 N CYS A 36 7.994 -6.440 0.573 1.00 0.00 N ATOM 511 CA CYS A 36 8.052 -5.642 1.800 1.00 0.00 C ATOM 512 C CYS A 36 6.874 -5.909 2.754 1.00 0.00 C ATOM 513 O CYS A 36 7.103 -5.934 3.982 1.00 0.00 O ATOM 514 CB CYS A 36 8.067 -4.179 1.360 1.00 0.00 C ATOM 515 SG CYS A 36 8.102 -2.967 2.697 1.00 0.00 S ATOM 516 OXT CYS A 36 5.715 -6.060 2.303 1.00 0.00 O ATOM 0 H CYS A 36 7.092 -6.901 0.454 1.00 0.00 H new ATOM 0 HA CYS A 36 8.943 -5.910 2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 36 8.937 -4.018 0.724 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.185 -3.993 0.747 1.00 0.00 H new