USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 Single : A 5 TYR OH : rot 162:sc= 0.856 USER MOD Single : A 8 LYS NZ :NH3+ 170:sc=-0.00195 (180deg=-0.116) USER MOD Single : A 10 HIS : no HE2:sc= 0.914 K(o=0.91,f=-5.4!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0273 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 160:sc= -1.39 USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 4.793 1.266 1.979 1.00 0.00 N ATOM 59 CA TYR A 5 4.645 0.105 2.836 1.00 0.00 C ATOM 60 C TYR A 5 4.152 -1.100 2.045 1.00 0.00 C ATOM 61 O TYR A 5 3.483 -0.962 1.019 1.00 0.00 O ATOM 62 CB TYR A 5 3.659 0.404 3.980 1.00 0.00 C ATOM 63 CG TYR A 5 2.240 0.698 3.519 1.00 0.00 C ATOM 64 CD1 TYR A 5 1.363 -0.328 3.176 1.00 0.00 C ATOM 65 CD2 TYR A 5 1.787 2.004 3.411 1.00 0.00 C ATOM 66 CE1 TYR A 5 0.080 -0.056 2.739 1.00 0.00 C ATOM 67 CE2 TYR A 5 0.504 2.282 2.979 1.00 0.00 C ATOM 68 CZ TYR A 5 -0.343 1.251 2.643 1.00 0.00 C ATOM 69 OH TYR A 5 -1.615 1.530 2.203 1.00 0.00 O ATOM 0 HA TYR A 5 5.625 -0.126 3.253 1.00 0.00 H new ATOM 0 HB2 TYR A 5 3.639 -0.448 4.659 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.028 1.257 4.549 1.00 0.00 H new ATOM 0 HD1 TYR A 5 1.691 -1.354 3.253 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.448 2.818 3.669 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.587 -0.864 2.475 1.00 0.00 H new ATOM 0 HE2 TYR A 5 0.167 3.305 2.905 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.855 2.446 2.455 1.00 0.00 H new ATOM 79 N CYS A 6 4.458 -2.270 2.560 1.00 0.00 N ATOM 80 CA CYS A 6 4.019 -3.519 1.963 1.00 0.00 C ATOM 81 C CYS A 6 2.682 -3.884 2.597 1.00 0.00 C ATOM 82 O CYS A 6 2.475 -3.624 3.785 1.00 0.00 O ATOM 83 CB CYS A 6 5.057 -4.617 2.206 1.00 0.00 C ATOM 84 SG CYS A 6 4.619 -6.245 1.513 1.00 0.00 S ATOM 0 H CYS A 6 5.018 -2.386 3.405 1.00 0.00 H new ATOM 0 HA CYS A 6 3.906 -3.413 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.008 -4.300 1.779 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.209 -4.723 3.280 1.00 0.00 H new ATOM 89 N ARG A 7 1.763 -4.453 1.836 1.00 0.00 N ATOM 90 CA ARG A 7 0.469 -4.793 2.391 1.00 0.00 C ATOM 91 C ARG A 7 -0.090 -6.041 1.752 1.00 0.00 C ATOM 92 O ARG A 7 0.127 -6.305 0.580 1.00 0.00 O ATOM 93 CB ARG A 7 -0.519 -3.645 2.212 1.00 0.00 C ATOM 94 CG ARG A 7 -1.765 -3.801 3.062 1.00 0.00 C ATOM 95 CD ARG A 7 -1.475 -3.519 4.526 1.00 0.00 C ATOM 96 NE ARG A 7 -2.678 -3.616 5.353 1.00 0.00 N ATOM 97 CZ ARG A 7 -2.686 -3.456 6.676 1.00 0.00 C ATOM 98 NH1 ARG A 7 -1.551 -3.207 7.323 1.00 0.00 N ATOM 99 NH2 ARG A 7 -3.827 -3.546 7.353 1.00 0.00 N ATOM 0 H ARG A 7 1.886 -4.685 0.850 1.00 0.00 H new ATOM 0 HA ARG A 7 0.613 -4.978 3.456 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.027 -2.706 2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.807 -3.580 1.163 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.538 -3.121 2.705 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -2.156 -4.813 2.955 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -0.728 -4.224 4.890 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -1.047 -2.522 4.625 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.564 -3.818 4.889 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -0.674 -3.138 6.807 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -1.557 -3.085 8.336 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -4.699 -3.738 6.860 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -3.830 -3.423 8.366 1.00 0.00 H new ATOM 113 N LYS A 8 -0.821 -6.795 2.536 1.00 0.00 N ATOM 114 CA LYS A 8 -1.431 -8.022 2.060 1.00 0.00 C ATOM 115 C LYS A 8 -2.868 -7.764 1.633 1.00 0.00 C ATOM 116 O LYS A 8 -3.656 -7.187 2.385 1.00 0.00 O ATOM 117 CB LYS A 8 -1.385 -9.099 3.149 1.00 0.00 C ATOM 118 CG LYS A 8 -1.998 -10.429 2.727 1.00 0.00 C ATOM 119 CD LYS A 8 -1.818 -11.499 3.796 1.00 0.00 C ATOM 120 CE LYS A 8 -2.538 -11.142 5.088 1.00 0.00 C ATOM 121 NZ LYS A 8 -4.016 -11.079 4.907 1.00 0.00 N ATOM 0 H LYS A 8 -1.012 -6.582 3.515 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.868 -8.378 1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.348 -9.264 3.440 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.909 -8.732 4.032 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.060 -10.292 2.525 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.537 -10.763 1.797 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.195 -12.451 3.423 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.755 -11.634 3.999 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.298 -11.881 5.852 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.176 -10.180 5.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.477 -11.002 5.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.260 -10.249 4.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -4.344 -11.942 4.429 1.00 0.00 H new ATOM 135 N GLY A 9 -3.202 -8.198 0.432 1.00 0.00 N ATOM 136 CA GLY A 9 -4.544 -8.017 -0.078 1.00 0.00 C ATOM 137 C GLY A 9 -4.691 -6.785 -0.941 1.00 0.00 C ATOM 138 O GLY A 9 -5.058 -6.891 -2.110 1.00 0.00 O ATOM 0 H GLY A 9 -2.564 -8.676 -0.205 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.827 -8.895 -0.658 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.238 -7.951 0.760 1.00 0.00 H new ATOM 142 N HIS A 10 -4.409 -5.624 -0.366 1.00 0.00 N ATOM 143 CA HIS A 10 -4.513 -4.352 -1.089 1.00 0.00 C ATOM 144 C HIS A 10 -4.135 -3.172 -0.199 1.00 0.00 C ATOM 145 O HIS A 10 -4.145 -3.279 1.028 1.00 0.00 O ATOM 146 CB HIS A 10 -5.935 -4.138 -1.644 1.00 0.00 C ATOM 147 CG HIS A 10 -7.019 -4.125 -0.602 1.00 0.00 C ATOM 148 ND1 HIS A 10 -7.159 -3.128 0.343 1.00 0.00 N ATOM 149 CD2 HIS A 10 -8.017 -5.008 -0.358 1.00 0.00 C ATOM 150 CE1 HIS A 10 -8.190 -3.399 1.120 1.00 0.00 C ATOM 151 NE2 HIS A 10 -8.729 -4.533 0.715 1.00 0.00 N ATOM 0 H HIS A 10 -4.105 -5.531 0.603 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.811 -4.404 -1.921 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.960 -3.193 -2.187 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.152 -4.926 -2.365 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -6.558 -2.308 0.427 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.216 -5.917 -0.906 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -8.534 -2.795 1.947 1.00 0.00 H new ATOM 160 N CYS A 11 -3.825 -2.052 -0.842 1.00 0.00 N ATOM 161 CA CYS A 11 -3.458 -0.809 -0.160 1.00 0.00 C ATOM 162 C CYS A 11 -4.615 -0.292 0.692 1.00 0.00 C ATOM 163 O CYS A 11 -5.742 -0.795 0.589 1.00 0.00 O ATOM 164 CB CYS A 11 -3.119 0.254 -1.209 1.00 0.00 C ATOM 165 SG CYS A 11 -2.003 -0.324 -2.530 1.00 0.00 S ATOM 0 H CYS A 11 -3.820 -1.977 -1.859 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.602 -1.009 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.045 0.609 -1.661 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.660 1.107 -0.709 1.00 0.00 H new ATOM 170 N LYS A 12 -4.352 0.734 1.501 1.00 0.00 N ATOM 171 CA LYS A 12 -5.402 1.331 2.316 1.00 0.00 C ATOM 172 C LYS A 12 -6.422 1.992 1.397 1.00 0.00 C ATOM 173 O LYS A 12 -6.119 2.294 0.237 1.00 0.00 O ATOM 174 CB LYS A 12 -4.851 2.373 3.295 1.00 0.00 C ATOM 175 CG LYS A 12 -3.943 1.814 4.380 1.00 0.00 C ATOM 176 CD LYS A 12 -3.608 2.880 5.419 1.00 0.00 C ATOM 177 CE LYS A 12 -2.944 4.096 4.785 1.00 0.00 C ATOM 178 NZ LYS A 12 -2.765 5.210 5.754 1.00 0.00 N ATOM 0 H LYS A 12 -3.432 1.162 1.607 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.864 0.539 2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.299 3.124 2.731 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.689 2.883 3.770 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.430 0.968 4.866 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.024 1.438 3.931 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.520 3.189 5.931 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.946 2.457 6.174 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.973 3.808 4.382 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.548 4.441 3.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -2.310 6.015 5.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.693 5.504 6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.167 4.891 6.543 1.00 0.00 H new ATOM 192 N ARG A 13 -7.626 2.203 1.902 1.00 0.00 N ATOM 193 CA ARG A 13 -8.678 2.817 1.110 1.00 0.00 C ATOM 194 C ARG A 13 -8.286 4.227 0.675 1.00 0.00 C ATOM 195 O ARG A 13 -8.321 5.167 1.470 1.00 0.00 O ATOM 196 CB ARG A 13 -9.988 2.857 1.907 1.00 0.00 C ATOM 197 CG ARG A 13 -11.161 3.442 1.132 1.00 0.00 C ATOM 198 CD ARG A 13 -12.392 3.610 2.015 1.00 0.00 C ATOM 199 NE ARG A 13 -12.911 2.331 2.512 1.00 0.00 N ATOM 200 CZ ARG A 13 -13.559 1.434 1.761 1.00 0.00 C ATOM 201 NH1 ARG A 13 -13.812 1.687 0.479 1.00 0.00 N ATOM 202 NH2 ARG A 13 -13.972 0.290 2.300 1.00 0.00 N ATOM 0 H ARG A 13 -7.899 1.959 2.854 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.824 2.212 0.215 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.242 1.845 2.222 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -9.834 3.444 2.812 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -10.877 4.409 0.716 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.402 2.792 0.291 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.142 4.250 2.862 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -13.173 4.119 1.450 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.768 2.111 3.498 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.511 2.569 0.064 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.307 0.999 -0.089 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -13.794 0.097 3.286 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.466 -0.394 1.728 1.00 0.00 H new ATOM 216 N GLY A 14 -7.929 4.361 -0.596 1.00 0.00 N ATOM 217 CA GLY A 14 -7.552 5.650 -1.140 1.00 0.00 C ATOM 218 C GLY A 14 -6.054 5.907 -1.137 1.00 0.00 C ATOM 219 O GLY A 14 -5.628 7.050 -1.320 1.00 0.00 O ATOM 0 H GLY A 14 -7.894 3.592 -1.265 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.921 5.723 -2.163 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.046 6.434 -0.566 1.00 0.00 H new ATOM 223 N ASP A 15 -5.248 4.864 -0.950 1.00 0.00 N ATOM 224 CA ASP A 15 -3.795 5.031 -0.954 1.00 0.00 C ATOM 225 C ASP A 15 -3.252 4.976 -2.375 1.00 0.00 C ATOM 226 O ASP A 15 -4.006 5.110 -3.343 1.00 0.00 O ATOM 227 CB ASP A 15 -3.127 3.965 -0.088 1.00 0.00 C ATOM 228 CG ASP A 15 -2.962 4.414 1.347 1.00 0.00 C ATOM 229 OD1 ASP A 15 -3.898 5.030 1.898 1.00 0.00 O ATOM 230 OD2 ASP A 15 -1.899 4.128 1.935 1.00 0.00 O ATOM 0 H ASP A 15 -5.569 3.908 -0.796 1.00 0.00 H new ATOM 0 HA ASP A 15 -3.565 6.010 -0.534 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.722 3.052 -0.115 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.150 3.721 -0.505 1.00 0.00 H new ATOM 235 N ARG A 16 -1.947 4.786 -2.516 1.00 0.00 N ATOM 236 CA ARG A 16 -1.346 4.724 -3.839 1.00 0.00 C ATOM 237 C ARG A 16 -0.661 3.386 -4.073 1.00 0.00 C ATOM 238 O ARG A 16 0.245 3.002 -3.336 1.00 0.00 O ATOM 239 CB ARG A 16 -0.350 5.871 -4.037 1.00 0.00 C ATOM 240 CG ARG A 16 -0.995 7.248 -3.979 1.00 0.00 C ATOM 241 CD ARG A 16 -2.183 7.344 -4.924 1.00 0.00 C ATOM 242 NE ARG A 16 -1.794 7.184 -6.325 1.00 0.00 N ATOM 243 CZ ARG A 16 -2.662 7.003 -7.323 1.00 0.00 C ATOM 244 NH1 ARG A 16 -3.961 6.880 -7.063 1.00 0.00 N ATOM 245 NH2 ARG A 16 -2.228 6.924 -8.578 1.00 0.00 N ATOM 0 H ARG A 16 -1.293 4.674 -1.741 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.148 4.827 -4.570 1.00 0.00 H new ATOM 0 HB2 ARG A 16 0.423 5.807 -3.271 1.00 0.00 H new ATOM 0 HB3 ARG A 16 0.145 5.750 -5.000 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.321 7.456 -2.960 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.258 8.008 -4.240 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.914 6.579 -4.663 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.671 8.310 -4.793 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.800 7.212 -6.553 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -4.295 6.924 -6.100 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.623 6.742 -7.827 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -1.231 7.002 -8.779 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.892 6.786 -9.340 1.00 0.00 H new ATOM 259 N VAL A 17 -1.100 2.692 -5.111 1.00 0.00 N ATOM 260 CA VAL A 17 -0.537 1.400 -5.472 1.00 0.00 C ATOM 261 C VAL A 17 0.725 1.603 -6.299 1.00 0.00 C ATOM 262 O VAL A 17 0.765 2.467 -7.179 1.00 0.00 O ATOM 263 CB VAL A 17 -1.538 0.553 -6.290 1.00 0.00 C ATOM 264 CG1 VAL A 17 -1.063 -0.890 -6.400 1.00 0.00 C ATOM 265 CG2 VAL A 17 -2.932 0.618 -5.682 1.00 0.00 C ATOM 0 H VAL A 17 -1.852 3.006 -5.724 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.306 0.870 -4.548 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.589 0.972 -7.295 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.783 -1.467 -6.980 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -0.093 -0.917 -6.896 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.972 -1.320 -5.403 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.617 0.014 -6.277 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.902 0.235 -4.662 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.276 1.652 -5.671 1.00 0.00 H new ATOM 275 N ARG A 18 1.753 0.819 -6.020 1.00 0.00 N ATOM 276 CA ARG A 18 3.001 0.927 -6.753 1.00 0.00 C ATOM 277 C ARG A 18 3.300 -0.350 -7.515 1.00 0.00 C ATOM 278 O ARG A 18 3.800 -0.307 -8.638 1.00 0.00 O ATOM 279 CB ARG A 18 4.161 1.273 -5.823 1.00 0.00 C ATOM 280 CG ARG A 18 4.156 2.719 -5.361 1.00 0.00 C ATOM 281 CD ARG A 18 4.059 3.680 -6.538 1.00 0.00 C ATOM 282 NE ARG A 18 5.027 3.363 -7.591 1.00 0.00 N ATOM 283 CZ ARG A 18 5.141 4.049 -8.729 1.00 0.00 C ATOM 284 NH1 ARG A 18 4.375 5.114 -8.946 1.00 0.00 N ATOM 285 NH2 ARG A 18 6.021 3.669 -9.651 1.00 0.00 N ATOM 0 H ARG A 18 1.747 0.103 -5.293 1.00 0.00 H new ATOM 0 HA ARG A 18 2.887 1.738 -7.472 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.124 0.621 -4.950 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.101 1.067 -6.335 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.317 2.883 -4.685 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.065 2.925 -4.796 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.051 3.646 -6.951 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.226 4.699 -6.188 1.00 0.00 H new ATOM 0 HE ARG A 18 5.651 2.570 -7.445 1.00 0.00 H new ATOM 0 HH11 ARG A 18 3.699 5.408 -8.241 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.464 5.637 -9.817 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.610 2.852 -9.488 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.107 4.194 -10.521 1.00 0.00 H new ATOM 299 N GLY A 19 2.998 -1.479 -6.904 1.00 0.00 N ATOM 300 CA GLY A 19 3.246 -2.750 -7.557 1.00 0.00 C ATOM 301 C GLY A 19 3.039 -3.930 -6.642 1.00 0.00 C ATOM 302 O GLY A 19 2.212 -3.886 -5.735 1.00 0.00 O ATOM 0 H GLY A 19 2.588 -1.544 -5.972 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.586 -2.845 -8.419 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.268 -2.765 -7.935 1.00 0.00 H new ATOM 306 N THR A 20 3.795 -4.984 -6.881 1.00 0.00 N ATOM 307 CA THR A 20 3.713 -6.196 -6.083 1.00 0.00 C ATOM 308 C THR A 20 4.790 -6.215 -5.004 1.00 0.00 C ATOM 309 O THR A 20 5.868 -5.648 -5.184 1.00 0.00 O ATOM 310 CB THR A 20 3.854 -7.444 -6.970 1.00 0.00 C ATOM 311 OG1 THR A 20 4.908 -7.244 -7.920 1.00 0.00 O ATOM 312 CG2 THR A 20 2.552 -7.742 -7.700 1.00 0.00 C ATOM 0 H THR A 20 4.483 -5.026 -7.633 1.00 0.00 H new ATOM 0 HA THR A 20 2.734 -6.207 -5.604 1.00 0.00 H new ATOM 0 HB THR A 20 4.092 -8.295 -6.333 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.997 -8.041 -8.483 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.678 -8.629 -8.321 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.759 -7.917 -6.973 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.286 -6.893 -8.330 1.00 0.00 H new ATOM 320 N CYS A 21 4.499 -6.867 -3.890 1.00 0.00 N ATOM 321 CA CYS A 21 5.447 -6.963 -2.788 1.00 0.00 C ATOM 322 C CYS A 21 5.869 -8.413 -2.596 1.00 0.00 C ATOM 323 O CYS A 21 7.050 -8.720 -2.448 1.00 0.00 O ATOM 324 CB CYS A 21 4.815 -6.420 -1.506 1.00 0.00 C ATOM 325 SG CYS A 21 5.900 -6.473 -0.045 1.00 0.00 S ATOM 0 H CYS A 21 3.611 -7.340 -3.723 1.00 0.00 H new ATOM 0 HA CYS A 21 6.329 -6.367 -3.021 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.508 -5.388 -1.677 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.911 -6.991 -1.292 1.00 0.00 H new ATOM 330 N GLY A 22 4.887 -9.298 -2.614 1.00 0.00 N ATOM 331 CA GLY A 22 5.152 -10.711 -2.455 1.00 0.00 C ATOM 332 C GLY A 22 3.919 -11.538 -2.731 1.00 0.00 C ATOM 333 O GLY A 22 3.007 -11.075 -3.420 1.00 0.00 O ATOM 0 H GLY A 22 3.903 -9.061 -2.737 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.952 -11.011 -3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.503 -10.905 -1.441 1.00 0.00 H new ATOM 337 N ILE A 23 3.878 -12.749 -2.190 1.00 0.00 N ATOM 338 CA ILE A 23 2.732 -13.629 -2.387 1.00 0.00 C ATOM 339 C ILE A 23 1.495 -13.022 -1.745 1.00 0.00 C ATOM 340 O ILE A 23 1.336 -13.047 -0.528 1.00 0.00 O ATOM 341 CB ILE A 23 2.964 -15.025 -1.792 1.00 0.00 C ATOM 342 CG1 ILE A 23 4.323 -15.589 -2.226 1.00 0.00 C ATOM 343 CG2 ILE A 23 1.837 -15.971 -2.198 1.00 0.00 C ATOM 344 CD1 ILE A 23 4.471 -15.749 -3.726 1.00 0.00 C ATOM 0 H ILE A 23 4.621 -13.144 -1.614 1.00 0.00 H new ATOM 0 HA ILE A 23 2.592 -13.735 -3.463 1.00 0.00 H new ATOM 0 HB ILE A 23 2.968 -14.934 -0.706 1.00 0.00 H new ATOM 0 HG12 ILE A 23 5.112 -14.931 -1.861 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.472 -16.559 -1.751 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.017 -16.956 -1.768 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.887 -15.583 -1.832 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.802 -16.050 -3.285 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.458 -16.153 -3.953 1.00 0.00 H new ATOM 0 HD12 ILE A 23 3.706 -16.431 -4.096 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.356 -14.778 -4.209 1.00 0.00 H new ATOM 356 N ARG A 24 0.646 -12.470 -2.591 1.00 0.00 N ATOM 357 CA ARG A 24 -0.593 -11.813 -2.180 1.00 0.00 C ATOM 358 C ARG A 24 -0.316 -10.511 -1.425 1.00 0.00 C ATOM 359 O ARG A 24 -1.175 -10.014 -0.691 1.00 0.00 O ATOM 360 CB ARG A 24 -1.474 -12.742 -1.334 1.00 0.00 C ATOM 361 CG ARG A 24 -2.080 -13.895 -2.120 1.00 0.00 C ATOM 362 CD ARG A 24 -2.868 -13.399 -3.325 1.00 0.00 C ATOM 363 NE ARG A 24 -3.886 -12.412 -2.954 1.00 0.00 N ATOM 364 CZ ARG A 24 -4.695 -11.806 -3.827 1.00 0.00 C ATOM 365 NH1 ARG A 24 -4.624 -12.105 -5.121 1.00 0.00 N ATOM 366 NH2 ARG A 24 -5.576 -10.906 -3.405 1.00 0.00 N ATOM 0 H ARG A 24 0.795 -12.462 -3.600 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.137 -11.569 -3.093 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.879 -13.146 -0.515 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.278 -12.157 -0.886 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -1.288 -14.565 -2.453 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.735 -14.475 -1.470 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.183 -12.957 -4.048 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -3.347 -14.245 -3.817 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.983 -12.173 -1.967 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.951 -12.798 -5.448 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -5.243 -11.641 -5.786 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -5.635 -10.677 -2.413 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -6.193 -10.444 -4.073 1.00 0.00 H new ATOM 380 N PHE A 25 0.863 -9.936 -1.649 1.00 0.00 N ATOM 381 CA PHE A 25 1.224 -8.670 -1.029 1.00 0.00 C ATOM 382 C PHE A 25 1.493 -7.652 -2.117 1.00 0.00 C ATOM 383 O PHE A 25 2.122 -7.966 -3.129 1.00 0.00 O ATOM 384 CB PHE A 25 2.464 -8.775 -0.129 1.00 0.00 C ATOM 385 CG PHE A 25 2.250 -9.476 1.188 1.00 0.00 C ATOM 386 CD1 PHE A 25 1.866 -10.802 1.238 1.00 0.00 C ATOM 387 CD2 PHE A 25 2.457 -8.799 2.379 1.00 0.00 C ATOM 388 CE1 PHE A 25 1.687 -11.443 2.450 1.00 0.00 C ATOM 389 CE2 PHE A 25 2.282 -9.433 3.594 1.00 0.00 C ATOM 390 CZ PHE A 25 1.895 -10.758 3.630 1.00 0.00 C ATOM 0 H PHE A 25 1.583 -10.329 -2.256 1.00 0.00 H new ATOM 0 HA PHE A 25 0.389 -8.369 -0.396 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.247 -9.299 -0.677 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.834 -7.769 0.070 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.704 -11.345 0.319 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.759 -7.762 2.357 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.384 -12.480 2.473 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.448 -8.893 4.514 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.756 -11.256 4.578 1.00 0.00 H new ATOM 400 N LEU A 26 1.020 -6.446 -1.908 1.00 0.00 N ATOM 401 CA LEU A 26 1.205 -5.375 -2.865 1.00 0.00 C ATOM 402 C LEU A 26 2.058 -4.271 -2.265 1.00 0.00 C ATOM 403 O LEU A 26 1.998 -4.005 -1.060 1.00 0.00 O ATOM 404 CB LEU A 26 -0.139 -4.786 -3.317 1.00 0.00 C ATOM 405 CG LEU A 26 -1.046 -5.716 -4.135 1.00 0.00 C ATOM 406 CD1 LEU A 26 -1.735 -6.740 -3.246 1.00 0.00 C ATOM 407 CD2 LEU A 26 -2.074 -4.902 -4.904 1.00 0.00 C ATOM 0 H LEU A 26 0.498 -6.178 -1.074 1.00 0.00 H new ATOM 0 HA LEU A 26 1.709 -5.798 -3.734 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.687 -4.465 -2.431 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.060 -3.893 -3.910 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.421 -6.259 -4.844 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.370 -7.383 -3.856 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.984 -7.346 -2.740 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.346 -6.225 -2.504 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.712 -5.572 -5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.685 -4.333 -4.204 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.563 -4.216 -5.580 1.00 0.00 H new ATOM 419 N TYR A 27 2.827 -3.624 -3.118 1.00 0.00 N ATOM 420 CA TYR A 27 3.670 -2.520 -2.709 1.00 0.00 C ATOM 421 C TYR A 27 2.871 -1.241 -2.870 1.00 0.00 C ATOM 422 O TYR A 27 2.456 -0.897 -3.985 1.00 0.00 O ATOM 423 CB TYR A 27 4.946 -2.472 -3.556 1.00 0.00 C ATOM 424 CG TYR A 27 5.905 -1.362 -3.174 1.00 0.00 C ATOM 425 CD1 TYR A 27 6.189 -1.083 -1.843 1.00 0.00 C ATOM 426 CD2 TYR A 27 6.528 -0.594 -4.151 1.00 0.00 C ATOM 427 CE1 TYR A 27 7.065 -0.070 -1.498 1.00 0.00 C ATOM 428 CE2 TYR A 27 7.405 0.420 -3.814 1.00 0.00 C ATOM 429 CZ TYR A 27 7.670 0.678 -2.486 1.00 0.00 C ATOM 430 OH TYR A 27 8.543 1.691 -2.145 1.00 0.00 O ATOM 0 H TYR A 27 2.885 -3.848 -4.111 1.00 0.00 H new ATOM 0 HA TYR A 27 3.975 -2.644 -1.670 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.462 -3.428 -3.470 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.669 -2.353 -4.603 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.718 -1.666 -1.065 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.323 -0.793 -5.192 1.00 0.00 H new ATOM 0 HE1 TYR A 27 7.275 0.135 -0.458 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.880 1.007 -4.587 1.00 0.00 H new ATOM 0 HH TYR A 27 8.882 2.118 -2.959 1.00 0.00 H new ATOM 440 N CYS A 28 2.627 -0.560 -1.764 1.00 0.00 N ATOM 441 CA CYS A 28 1.845 0.660 -1.785 1.00 0.00 C ATOM 442 C CYS A 28 2.585 1.799 -1.109 1.00 0.00 C ATOM 443 O CYS A 28 3.619 1.598 -0.474 1.00 0.00 O ATOM 444 CB CYS A 28 0.516 0.448 -1.059 1.00 0.00 C ATOM 445 SG CYS A 28 -0.389 -1.053 -1.546 1.00 0.00 S ATOM 0 H CYS A 28 2.960 -0.833 -0.840 1.00 0.00 H new ATOM 0 HA CYS A 28 1.668 0.917 -2.829 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.706 0.408 0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.122 1.314 -1.238 1.00 0.00 H new ATOM 450 N CYS A 29 2.020 2.984 -1.231 1.00 0.00 N ATOM 451 CA CYS A 29 2.568 4.178 -0.621 1.00 0.00 C ATOM 452 C CYS A 29 1.407 5.022 -0.105 1.00 0.00 C ATOM 453 O CYS A 29 0.452 5.303 -0.844 1.00 0.00 O ATOM 454 CB CYS A 29 3.418 4.970 -1.624 1.00 0.00 C ATOM 455 SG CYS A 29 4.777 4.009 -2.385 1.00 0.00 S ATOM 0 H CYS A 29 1.163 3.146 -1.759 1.00 0.00 H new ATOM 0 HA CYS A 29 3.225 3.903 0.205 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.769 5.347 -2.414 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.841 5.838 -1.118 1.00 0.00 H new ATOM 0 HG CYS A 29 5.155 4.588 -3.486 1.00 0.00 H new