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 Set 1.1: A 5 TYR OH : rot -20:sc= 2.29 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 171:sc= 1.26 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS : no HE2:sc= 1.06 K(o=1.1,f=-3.8!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.0141 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot -140:sc= -3.43! USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 5 5.047 1.303 1.875 1.00 0.00 N ATOM 59 CA TYR A 5 5.126 0.050 2.600 1.00 0.00 C ATOM 60 C TYR A 5 4.422 -1.078 1.857 1.00 0.00 C ATOM 61 O TYR A 5 3.831 -0.882 0.793 1.00 0.00 O ATOM 62 CB TYR A 5 4.534 0.215 4.006 1.00 0.00 C ATOM 63 CG TYR A 5 3.254 1.024 4.046 1.00 0.00 C ATOM 64 CD1 TYR A 5 2.114 0.607 3.370 1.00 0.00 C ATOM 65 CD2 TYR A 5 3.192 2.211 4.767 1.00 0.00 C ATOM 66 CE1 TYR A 5 0.952 1.349 3.409 1.00 0.00 C ATOM 67 CE2 TYR A 5 2.032 2.958 4.809 1.00 0.00 C ATOM 68 CZ TYR A 5 0.916 2.523 4.130 1.00 0.00 C ATOM 69 OH TYR A 5 -0.241 3.265 4.173 1.00 0.00 O ATOM 0 HA TYR A 5 6.179 -0.220 2.684 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.341 -0.772 4.426 1.00 0.00 H new ATOM 0 HB3 TYR A 5 5.274 0.694 4.647 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.138 -0.313 2.805 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.065 2.554 5.303 1.00 0.00 H new ATOM 0 HE1 TYR A 5 0.075 1.012 2.877 1.00 0.00 H new ATOM 0 HE2 TYR A 5 2.000 3.879 5.372 1.00 0.00 H new ATOM 0 HH TYR A 5 -0.816 3.018 3.419 1.00 0.00 H new ATOM 79 N CYS A 6 4.505 -2.253 2.443 1.00 0.00 N ATOM 80 CA CYS A 6 3.904 -3.461 1.899 1.00 0.00 C ATOM 81 C CYS A 6 2.595 -3.772 2.620 1.00 0.00 C ATOM 82 O CYS A 6 2.474 -3.520 3.820 1.00 0.00 O ATOM 83 CB CYS A 6 4.891 -4.620 2.061 1.00 0.00 C ATOM 84 SG CYS A 6 4.279 -6.237 1.499 1.00 0.00 S ATOM 0 H CYS A 6 4.998 -2.403 3.323 1.00 0.00 H new ATOM 0 HA CYS A 6 3.682 -3.316 0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.801 -4.382 1.510 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.166 -4.698 3.113 1.00 0.00 H new ATOM 89 N ARG A 7 1.622 -4.320 1.902 1.00 0.00 N ATOM 90 CA ARG A 7 0.343 -4.659 2.510 1.00 0.00 C ATOM 91 C ARG A 7 -0.294 -5.840 1.794 1.00 0.00 C ATOM 92 O ARG A 7 -0.361 -5.876 0.566 1.00 0.00 O ATOM 93 CB ARG A 7 -0.611 -3.460 2.506 1.00 0.00 C ATOM 94 CG ARG A 7 -1.863 -3.692 3.339 1.00 0.00 C ATOM 95 CD ARG A 7 -2.752 -2.459 3.393 1.00 0.00 C ATOM 96 NE ARG A 7 -3.897 -2.645 4.295 1.00 0.00 N ATOM 97 CZ ARG A 7 -4.931 -3.458 4.048 1.00 0.00 C ATOM 98 NH1 ARG A 7 -5.028 -4.091 2.885 1.00 0.00 N ATOM 99 NH2 ARG A 7 -5.885 -3.617 4.961 1.00 0.00 N ATOM 0 H ARG A 7 1.693 -4.537 0.908 1.00 0.00 H new ATOM 0 HA ARG A 7 0.533 -4.937 3.547 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -0.086 -2.584 2.886 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -0.901 -3.237 1.479 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -2.426 -4.526 2.921 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -1.577 -3.976 4.352 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -2.165 -1.603 3.725 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -3.114 -2.229 2.391 1.00 0.00 H new ATOM 0 HE ARG A 7 -3.904 -2.119 5.169 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -4.311 -3.960 2.171 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -5.819 -4.709 2.705 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -5.829 -3.119 5.850 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -6.673 -4.237 4.773 1.00 0.00 H new ATOM 113 N LYS A 8 -0.748 -6.805 2.574 1.00 0.00 N ATOM 114 CA LYS A 8 -1.373 -8.002 2.037 1.00 0.00 C ATOM 115 C LYS A 8 -2.776 -7.703 1.514 1.00 0.00 C ATOM 116 O LYS A 8 -3.513 -6.902 2.094 1.00 0.00 O ATOM 117 CB LYS A 8 -1.429 -9.087 3.118 1.00 0.00 C ATOM 118 CG LYS A 8 -1.801 -10.465 2.593 1.00 0.00 C ATOM 119 CD LYS A 8 -1.662 -11.523 3.675 1.00 0.00 C ATOM 120 CE LYS A 8 -1.858 -12.923 3.117 1.00 0.00 C ATOM 121 NZ LYS A 8 -1.592 -13.969 4.141 1.00 0.00 N ATOM 0 H LYS A 8 -0.695 -6.782 3.592 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.773 -8.358 1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.458 -9.147 3.609 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.153 -8.791 3.878 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.827 -10.451 2.224 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.161 -10.720 1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.676 -11.448 4.133 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.394 -11.338 4.461 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.878 -13.027 2.748 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.194 -13.071 2.265 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.736 -14.910 3.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.611 -13.886 4.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.243 -13.844 4.943 1.00 0.00 H new ATOM 135 N GLY A 9 -3.133 -8.354 0.418 1.00 0.00 N ATOM 136 CA GLY A 9 -4.440 -8.170 -0.177 1.00 0.00 C ATOM 137 C GLY A 9 -4.492 -7.020 -1.155 1.00 0.00 C ATOM 138 O GLY A 9 -4.721 -7.226 -2.348 1.00 0.00 O ATOM 0 H GLY A 9 -2.532 -9.015 -0.075 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.731 -9.087 -0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.171 -8.000 0.613 1.00 0.00 H new ATOM 142 N HIS A 10 -4.279 -5.817 -0.648 1.00 0.00 N ATOM 143 CA HIS A 10 -4.301 -4.602 -1.464 1.00 0.00 C ATOM 144 C HIS A 10 -3.953 -3.390 -0.610 1.00 0.00 C ATOM 145 O HIS A 10 -3.716 -3.517 0.590 1.00 0.00 O ATOM 146 CB HIS A 10 -5.686 -4.390 -2.092 1.00 0.00 C ATOM 147 CG HIS A 10 -5.693 -4.432 -3.592 1.00 0.00 C ATOM 148 ND1 HIS A 10 -5.345 -5.554 -4.314 1.00 0.00 N ATOM 149 CD2 HIS A 10 -6.016 -3.487 -4.506 1.00 0.00 C ATOM 150 CE1 HIS A 10 -5.453 -5.299 -5.605 1.00 0.00 C ATOM 151 NE2 HIS A 10 -5.859 -4.051 -5.749 1.00 0.00 N ATOM 0 H HIS A 10 -4.086 -5.649 0.339 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.564 -4.718 -2.258 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.365 -5.155 -1.715 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -6.078 -3.427 -1.765 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -5.050 -6.444 -3.913 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.337 -2.477 -4.297 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.245 -5.993 -6.406 1.00 0.00 H new ATOM 160 N CYS A 11 -3.945 -2.219 -1.234 1.00 0.00 N ATOM 161 CA CYS A 11 -3.653 -0.969 -0.544 1.00 0.00 C ATOM 162 C CYS A 11 -4.864 -0.526 0.270 1.00 0.00 C ATOM 163 O CYS A 11 -5.961 -1.065 0.100 1.00 0.00 O ATOM 164 CB CYS A 11 -3.304 0.115 -1.565 1.00 0.00 C ATOM 165 SG CYS A 11 -2.176 -0.437 -2.888 1.00 0.00 S ATOM 0 H CYS A 11 -4.140 -2.109 -2.229 1.00 0.00 H new ATOM 0 HA CYS A 11 -2.807 -1.125 0.126 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.225 0.481 -2.018 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.849 0.957 -1.043 1.00 0.00 H new ATOM 170 N LYS A 12 -4.679 0.467 1.131 1.00 0.00 N ATOM 171 CA LYS A 12 -5.779 0.988 1.933 1.00 0.00 C ATOM 172 C LYS A 12 -6.665 1.868 1.062 1.00 0.00 C ATOM 173 O LYS A 12 -6.237 2.318 -0.005 1.00 0.00 O ATOM 174 CB LYS A 12 -5.270 1.821 3.108 1.00 0.00 C ATOM 175 CG LYS A 12 -4.222 1.140 3.970 1.00 0.00 C ATOM 176 CD LYS A 12 -3.604 2.139 4.931 1.00 0.00 C ATOM 177 CE LYS A 12 -2.428 1.553 5.687 1.00 0.00 C ATOM 178 NZ LYS A 12 -1.632 2.616 6.355 1.00 0.00 N ATOM 0 H LYS A 12 -3.782 0.926 1.292 1.00 0.00 H new ATOM 0 HA LYS A 12 -6.340 0.139 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.853 2.751 2.721 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.118 2.090 3.738 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.676 0.321 4.528 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.448 0.705 3.338 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.276 3.019 4.377 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.360 2.473 5.641 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.789 0.843 6.432 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.791 0.997 4.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.929 2.179 6.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.144 3.188 5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.265 3.225 6.912 1.00 0.00 H new ATOM 192 N ARG A 13 -7.880 2.132 1.524 1.00 0.00 N ATOM 193 CA ARG A 13 -8.808 2.988 0.791 1.00 0.00 C ATOM 194 C ARG A 13 -8.370 4.443 0.921 1.00 0.00 C ATOM 195 O ARG A 13 -8.982 5.243 1.628 1.00 0.00 O ATOM 196 CB ARG A 13 -10.239 2.797 1.300 1.00 0.00 C ATOM 197 CG ARG A 13 -11.285 3.556 0.497 1.00 0.00 C ATOM 198 CD ARG A 13 -12.675 3.389 1.094 1.00 0.00 C ATOM 199 NE ARG A 13 -13.696 4.138 0.352 1.00 0.00 N ATOM 200 CZ ARG A 13 -14.124 3.822 -0.874 1.00 0.00 C ATOM 201 NH1 ARG A 13 -13.659 2.738 -1.492 1.00 0.00 N ATOM 202 NH2 ARG A 13 -15.031 4.585 -1.478 1.00 0.00 N ATOM 0 H ARG A 13 -8.247 1.767 2.403 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.794 2.710 -0.263 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -10.482 1.735 1.282 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -10.290 3.118 2.340 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -11.025 4.614 0.467 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -11.285 3.199 -0.533 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -12.939 2.331 1.103 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.665 3.724 2.131 1.00 0.00 H new ATOM 0 HE ARG A 13 -14.107 4.956 0.803 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -12.972 2.143 -1.030 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.990 2.503 -2.428 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -15.399 5.411 -1.005 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -15.358 4.345 -2.414 1.00 0.00 H new ATOM 216 N GLY A 14 -7.279 4.746 0.251 1.00 0.00 N ATOM 217 CA GLY A 14 -6.703 6.067 0.283 1.00 0.00 C ATOM 218 C GLY A 14 -5.273 6.045 -0.212 1.00 0.00 C ATOM 219 O GLY A 14 -4.721 7.077 -0.599 1.00 0.00 O ATOM 0 H GLY A 14 -6.769 4.081 -0.330 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -7.296 6.741 -0.335 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -6.734 6.457 1.300 1.00 0.00 H new ATOM 223 N ASP A 15 -4.670 4.856 -0.198 1.00 0.00 N ATOM 224 CA ASP A 15 -3.297 4.690 -0.650 1.00 0.00 C ATOM 225 C ASP A 15 -3.233 4.640 -2.169 1.00 0.00 C ATOM 226 O ASP A 15 -4.242 4.792 -2.861 1.00 0.00 O ATOM 227 CB ASP A 15 -2.681 3.406 -0.080 1.00 0.00 C ATOM 228 CG ASP A 15 -2.340 3.501 1.396 1.00 0.00 C ATOM 229 OD1 ASP A 15 -3.222 3.861 2.195 1.00 0.00 O ATOM 230 OD2 ASP A 15 -1.191 3.185 1.761 1.00 0.00 O ATOM 0 H ASP A 15 -5.115 3.996 0.122 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.729 5.548 -0.291 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.376 2.581 -0.232 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.776 3.167 -0.639 1.00 0.00 H new ATOM 235 N ARG A 16 -2.040 4.408 -2.677 1.00 0.00 N ATOM 236 CA ARG A 16 -1.806 4.312 -4.106 1.00 0.00 C ATOM 237 C ARG A 16 -0.930 3.109 -4.387 1.00 0.00 C ATOM 238 O ARG A 16 0.090 2.910 -3.725 1.00 0.00 O ATOM 239 CB ARG A 16 -1.138 5.582 -4.646 1.00 0.00 C ATOM 240 CG ARG A 16 -2.022 6.816 -4.586 1.00 0.00 C ATOM 241 CD ARG A 16 -3.318 6.612 -5.355 1.00 0.00 C ATOM 242 NE ARG A 16 -3.081 6.345 -6.774 1.00 0.00 N ATOM 243 CZ ARG A 16 -4.044 6.048 -7.647 1.00 0.00 C ATOM 244 NH1 ARG A 16 -5.306 5.944 -7.239 1.00 0.00 N ATOM 245 NH2 ARG A 16 -3.744 5.843 -8.927 1.00 0.00 N ATOM 0 H ARG A 16 -1.202 4.280 -2.110 1.00 0.00 H new ATOM 0 HA ARG A 16 -2.766 4.199 -4.609 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -0.227 5.771 -4.078 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.839 5.412 -5.680 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.248 7.052 -3.546 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.484 7.670 -4.997 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -3.871 5.781 -4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -3.943 7.499 -5.253 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.121 6.389 -7.116 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -5.538 6.092 -6.257 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.041 5.717 -7.908 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.776 5.913 -9.242 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.482 5.616 -9.594 1.00 0.00 H new ATOM 259 N VAL A 17 -1.338 2.303 -5.350 1.00 0.00 N ATOM 260 CA VAL A 17 -0.594 1.107 -5.702 1.00 0.00 C ATOM 261 C VAL A 17 0.697 1.466 -6.424 1.00 0.00 C ATOM 262 O VAL A 17 0.707 2.310 -7.321 1.00 0.00 O ATOM 263 CB VAL A 17 -1.422 0.165 -6.605 1.00 0.00 C ATOM 264 CG1 VAL A 17 -0.779 -1.213 -6.684 1.00 0.00 C ATOM 265 CG2 VAL A 17 -2.861 0.063 -6.120 1.00 0.00 C ATOM 0 H VAL A 17 -2.181 2.455 -5.903 1.00 0.00 H new ATOM 0 HA VAL A 17 -0.365 0.592 -4.769 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.437 0.592 -7.608 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.380 -1.859 -7.325 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.225 -1.123 -7.098 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.722 -1.646 -5.685 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.419 -0.606 -6.775 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -2.875 -0.329 -5.103 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -3.321 1.051 -6.134 1.00 0.00 H new ATOM 275 N ARG A 18 1.776 0.813 -6.030 1.00 0.00 N ATOM 276 CA ARG A 18 3.076 1.036 -6.636 1.00 0.00 C ATOM 277 C ARG A 18 3.508 -0.197 -7.405 1.00 0.00 C ATOM 278 O ARG A 18 4.077 -0.100 -8.491 1.00 0.00 O ATOM 279 CB ARG A 18 4.112 1.377 -5.571 1.00 0.00 C ATOM 280 CG ARG A 18 3.914 2.742 -4.943 1.00 0.00 C ATOM 281 CD ARG A 18 4.293 3.862 -5.901 1.00 0.00 C ATOM 282 NE ARG A 18 5.671 3.731 -6.395 1.00 0.00 N ATOM 283 CZ ARG A 18 6.766 3.816 -5.630 1.00 0.00 C ATOM 284 NH1 ARG A 18 6.668 4.087 -4.332 1.00 0.00 N ATOM 285 NH2 ARG A 18 7.968 3.643 -6.171 1.00 0.00 N ATOM 0 H ARG A 18 1.776 0.117 -5.285 1.00 0.00 H new ATOM 0 HA ARG A 18 2.998 1.877 -7.325 1.00 0.00 H new ATOM 0 HB2 ARG A 18 4.079 0.619 -4.789 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.106 1.332 -6.016 1.00 0.00 H new ATOM 0 HG2 ARG A 18 2.873 2.857 -4.643 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.517 2.817 -4.038 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.605 3.862 -6.746 1.00 0.00 H new ATOM 0 HD3 ARG A 18 4.180 4.822 -5.397 1.00 0.00 H new ATOM 0 HE ARG A 18 5.802 3.563 -7.393 1.00 0.00 H new ATOM 0 HH11 ARG A 18 5.751 4.233 -3.909 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.510 4.149 -3.759 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.055 3.446 -7.168 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.803 3.708 -5.589 1.00 0.00 H new ATOM 299 N GLY A 19 3.230 -1.354 -6.831 1.00 0.00 N ATOM 300 CA GLY A 19 3.585 -2.602 -7.471 1.00 0.00 C ATOM 301 C GLY A 19 3.298 -3.800 -6.593 1.00 0.00 C ATOM 302 O GLY A 19 2.456 -3.734 -5.699 1.00 0.00 O ATOM 0 H GLY A 19 2.763 -1.453 -5.930 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.032 -2.699 -8.405 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.644 -2.588 -7.727 1.00 0.00 H new ATOM 306 N THR A 20 4.001 -4.890 -6.841 1.00 0.00 N ATOM 307 CA THR A 20 3.827 -6.108 -6.069 1.00 0.00 C ATOM 308 C THR A 20 4.859 -6.201 -4.952 1.00 0.00 C ATOM 309 O THR A 20 5.962 -5.670 -5.072 1.00 0.00 O ATOM 310 CB THR A 20 3.932 -7.348 -6.973 1.00 0.00 C ATOM 311 OG1 THR A 20 5.034 -7.195 -7.878 1.00 0.00 O ATOM 312 CG2 THR A 20 2.647 -7.560 -7.758 1.00 0.00 C ATOM 0 H THR A 20 4.704 -4.957 -7.577 1.00 0.00 H new ATOM 0 HA THR A 20 2.832 -6.075 -5.625 1.00 0.00 H new ATOM 0 HB THR A 20 4.096 -8.221 -6.341 1.00 0.00 H new ATOM 0 HG1 THR A 20 5.099 -7.987 -8.451 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.748 -8.443 -8.389 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.817 -7.701 -7.066 1.00 0.00 H new ATOM 0 HG23 THR A 20 2.454 -6.688 -8.382 1.00 0.00 H new ATOM 320 N CYS A 21 4.492 -6.865 -3.869 1.00 0.00 N ATOM 321 CA CYS A 21 5.385 -7.018 -2.730 1.00 0.00 C ATOM 322 C CYS A 21 5.767 -8.480 -2.535 1.00 0.00 C ATOM 323 O CYS A 21 6.943 -8.817 -2.420 1.00 0.00 O ATOM 324 CB CYS A 21 4.706 -6.480 -1.476 1.00 0.00 C ATOM 325 SG CYS A 21 5.615 -6.775 0.071 1.00 0.00 S ATOM 0 H CYS A 21 3.580 -7.308 -3.753 1.00 0.00 H new ATOM 0 HA CYS A 21 6.297 -6.452 -2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 21 4.556 -5.407 -1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.718 -6.933 -1.392 1.00 0.00 H new ATOM 330 N GLY A 22 4.765 -9.345 -2.505 1.00 0.00 N ATOM 331 CA GLY A 22 5.020 -10.759 -2.325 1.00 0.00 C ATOM 332 C GLY A 22 3.787 -11.603 -2.556 1.00 0.00 C ATOM 333 O GLY A 22 2.899 -11.209 -3.314 1.00 0.00 O ATOM 0 H GLY A 22 3.781 -9.094 -2.602 1.00 0.00 H new ATOM 0 HA2 GLY A 22 5.806 -11.074 -3.012 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.391 -10.932 -1.315 1.00 0.00 H new ATOM 337 N ILE A 23 3.742 -12.760 -1.897 1.00 0.00 N ATOM 338 CA ILE A 23 2.622 -13.700 -2.012 1.00 0.00 C ATOM 339 C ILE A 23 1.299 -13.070 -1.579 1.00 0.00 C ATOM 340 O ILE A 23 0.879 -13.187 -0.427 1.00 0.00 O ATOM 341 CB ILE A 23 2.880 -14.989 -1.198 1.00 0.00 C ATOM 342 CG1 ILE A 23 3.410 -14.654 0.204 1.00 0.00 C ATOM 343 CG2 ILE A 23 3.856 -15.891 -1.941 1.00 0.00 C ATOM 344 CD1 ILE A 23 3.591 -15.865 1.094 1.00 0.00 C ATOM 0 H ILE A 23 4.480 -13.075 -1.267 1.00 0.00 H new ATOM 0 HA ILE A 23 2.545 -13.961 -3.068 1.00 0.00 H new ATOM 0 HB ILE A 23 1.935 -15.519 -1.081 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.366 -14.139 0.107 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.722 -13.960 0.686 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.031 -16.796 -1.359 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.438 -16.159 -2.911 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.800 -15.365 -2.086 1.00 0.00 H new ATOM 0 HD11 ILE A 23 3.968 -15.549 2.067 1.00 0.00 H new ATOM 0 HD12 ILE A 23 2.633 -16.369 1.222 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.303 -16.551 0.635 1.00 0.00 H new ATOM 356 N ARG A 24 0.665 -12.387 -2.527 1.00 0.00 N ATOM 357 CA ARG A 24 -0.599 -11.692 -2.313 1.00 0.00 C ATOM 358 C ARG A 24 -0.385 -10.435 -1.476 1.00 0.00 C ATOM 359 O ARG A 24 -1.278 -9.990 -0.754 1.00 0.00 O ATOM 360 CB ARG A 24 -1.658 -12.605 -1.678 1.00 0.00 C ATOM 361 CG ARG A 24 -2.051 -13.779 -2.562 1.00 0.00 C ATOM 362 CD ARG A 24 -3.222 -14.558 -1.983 1.00 0.00 C ATOM 363 NE ARG A 24 -4.442 -13.750 -1.914 1.00 0.00 N ATOM 364 CZ ARG A 24 -5.632 -14.221 -1.535 1.00 0.00 C ATOM 365 NH1 ARG A 24 -5.770 -15.503 -1.209 1.00 0.00 N ATOM 366 NH2 ARG A 24 -6.686 -13.410 -1.489 1.00 0.00 N ATOM 0 H ARG A 24 1.020 -12.300 -3.479 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.980 -11.396 -3.291 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.278 -12.985 -0.730 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -2.547 -12.016 -1.452 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.313 -13.414 -3.555 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -1.196 -14.445 -2.683 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -3.407 -15.441 -2.594 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.964 -14.910 -0.984 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.378 -12.765 -2.172 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -4.965 -16.129 -1.248 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.680 -15.861 -0.920 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -6.585 -12.427 -1.744 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -7.595 -13.771 -1.199 1.00 0.00 H new ATOM 380 N PHE A 25 0.796 -9.839 -1.627 1.00 0.00 N ATOM 381 CA PHE A 25 1.134 -8.595 -0.945 1.00 0.00 C ATOM 382 C PHE A 25 1.429 -7.553 -2.003 1.00 0.00 C ATOM 383 O PHE A 25 2.086 -7.854 -3.003 1.00 0.00 O ATOM 384 CB PHE A 25 2.364 -8.721 -0.034 1.00 0.00 C ATOM 385 CG PHE A 25 2.189 -9.570 1.197 1.00 0.00 C ATOM 386 CD1 PHE A 25 1.974 -10.932 1.104 1.00 0.00 C ATOM 387 CD2 PHE A 25 2.261 -8.994 2.455 1.00 0.00 C ATOM 388 CE1 PHE A 25 1.832 -11.707 2.239 1.00 0.00 C ATOM 389 CE2 PHE A 25 2.118 -9.762 3.595 1.00 0.00 C ATOM 390 CZ PHE A 25 1.903 -11.121 3.487 1.00 0.00 C ATOM 0 H PHE A 25 1.540 -10.203 -2.222 1.00 0.00 H new ATOM 0 HA PHE A 25 0.290 -8.322 -0.312 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.186 -9.132 -0.621 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.664 -7.721 0.278 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.916 -11.397 0.131 1.00 0.00 H new ATOM 0 HD2 PHE A 25 2.431 -7.931 2.546 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.666 -12.770 2.150 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.174 -9.299 4.569 1.00 0.00 H new ATOM 0 HZ PHE A 25 1.791 -11.724 4.376 1.00 0.00 H new ATOM 400 N LEU A 26 0.955 -6.343 -1.800 1.00 0.00 N ATOM 401 CA LEU A 26 1.186 -5.282 -2.760 1.00 0.00 C ATOM 402 C LEU A 26 1.993 -4.154 -2.148 1.00 0.00 C ATOM 403 O LEU A 26 1.886 -3.865 -0.954 1.00 0.00 O ATOM 404 CB LEU A 26 -0.130 -4.723 -3.314 1.00 0.00 C ATOM 405 CG LEU A 26 -0.891 -5.636 -4.283 1.00 0.00 C ATOM 406 CD1 LEU A 26 -1.614 -6.750 -3.540 1.00 0.00 C ATOM 407 CD2 LEU A 26 -1.871 -4.822 -5.110 1.00 0.00 C ATOM 0 H LEU A 26 0.409 -6.069 -0.983 1.00 0.00 H new ATOM 0 HA LEU A 26 1.752 -5.721 -3.582 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -0.785 -4.490 -2.475 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.083 -3.783 -3.823 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.166 -6.100 -4.952 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -2.144 -7.380 -4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.889 -7.353 -2.993 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.328 -6.317 -2.839 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.405 -5.481 -5.794 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.584 -4.330 -4.449 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -1.328 -4.069 -5.681 1.00 0.00 H new ATOM 419 N TYR A 27 2.775 -3.511 -2.988 1.00 0.00 N ATOM 420 CA TYR A 27 3.587 -2.380 -2.586 1.00 0.00 C ATOM 421 C TYR A 27 2.775 -1.119 -2.833 1.00 0.00 C ATOM 422 O TYR A 27 2.378 -0.850 -3.972 1.00 0.00 O ATOM 423 CB TYR A 27 4.895 -2.371 -3.388 1.00 0.00 C ATOM 424 CG TYR A 27 5.807 -1.194 -3.114 1.00 0.00 C ATOM 425 CD1 TYR A 27 5.988 -0.699 -1.827 1.00 0.00 C ATOM 426 CD2 TYR A 27 6.498 -0.584 -4.153 1.00 0.00 C ATOM 427 CE1 TYR A 27 6.829 0.373 -1.589 1.00 0.00 C ATOM 428 CE2 TYR A 27 7.338 0.486 -3.923 1.00 0.00 C ATOM 429 CZ TYR A 27 7.501 0.962 -2.641 1.00 0.00 C ATOM 430 OH TYR A 27 8.339 2.031 -2.411 1.00 0.00 O ATOM 0 H TYR A 27 2.867 -3.758 -3.973 1.00 0.00 H new ATOM 0 HA TYR A 27 3.852 -2.440 -1.531 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.440 -3.291 -3.175 1.00 0.00 H new ATOM 0 HB3 TYR A 27 4.652 -2.383 -4.450 1.00 0.00 H new ATOM 0 HD1 TYR A 27 5.464 -1.158 -1.002 1.00 0.00 H new ATOM 0 HD2 TYR A 27 6.375 -0.954 -5.160 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.959 0.748 -0.584 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.865 0.948 -4.744 1.00 0.00 H new ATOM 0 HH TYR A 27 8.734 2.326 -3.258 1.00 0.00 H new ATOM 440 N CYS A 28 2.487 -0.372 -1.773 1.00 0.00 N ATOM 441 CA CYS A 28 1.674 0.829 -1.899 1.00 0.00 C ATOM 442 C CYS A 28 2.248 1.999 -1.115 1.00 0.00 C ATOM 443 O CYS A 28 3.135 1.840 -0.272 1.00 0.00 O ATOM 444 CB CYS A 28 0.254 0.569 -1.387 1.00 0.00 C ATOM 445 SG CYS A 28 -0.487 -1.009 -1.920 1.00 0.00 S ATOM 0 H CYS A 28 2.802 -0.576 -0.824 1.00 0.00 H new ATOM 0 HA CYS A 28 1.664 1.084 -2.959 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.267 0.596 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.389 1.384 -1.718 1.00 0.00 H new ATOM 450 N CYS A 29 1.696 3.171 -1.391 1.00 0.00 N ATOM 451 CA CYS A 29 2.083 4.408 -0.720 1.00 0.00 C ATOM 452 C CYS A 29 0.847 5.288 -0.564 1.00 0.00 C ATOM 453 O CYS A 29 0.142 5.536 -1.541 1.00 0.00 O ATOM 454 CB CYS A 29 3.141 5.174 -1.523 1.00 0.00 C ATOM 455 SG CYS A 29 4.512 4.152 -2.157 1.00 0.00 S ATOM 0 H CYS A 29 0.963 3.294 -2.090 1.00 0.00 H new ATOM 0 HA CYS A 29 2.508 4.156 0.251 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.653 5.664 -2.365 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.555 5.961 -0.893 1.00 0.00 H new ATOM 0 HG CYS A 29 5.630 4.804 -2.038 1.00 0.00 H new