USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 21 LYS NZ :NH3+ 150:sc= 1.24 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 30:sc= 0.662 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= -0.221 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 172:sc=-0.00144 (180deg=-0.112) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 67:sc= 0.0135 USER MOD Single : A 24 ASN : amide:sc= -0.0139 X(o=-0.014,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 175:sc= -0.287 (180deg=-0.326) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 23 N CYS A 3 -2.180 -8.639 -4.464 1.00 0.00 N ATOM 24 CA CYS A 3 -1.816 -7.403 -3.776 1.00 0.00 C ATOM 25 C CYS A 3 -1.663 -7.642 -2.272 1.00 0.00 C ATOM 26 O CYS A 3 -2.599 -8.100 -1.616 1.00 0.00 O ATOM 27 CB CYS A 3 -2.878 -6.331 -4.031 1.00 0.00 C ATOM 28 SG CYS A 3 -2.267 -4.621 -3.904 1.00 0.00 S ATOM 0 HA CYS A 3 -0.858 -7.060 -4.168 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.297 -6.481 -5.026 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.692 -6.467 -3.319 1.00 0.00 H new ATOM 33 N TYR A 4 -0.483 -7.327 -1.733 1.00 0.00 N ATOM 34 CA TYR A 4 -0.220 -7.508 -0.305 1.00 0.00 C ATOM 35 C TYR A 4 -0.183 -6.174 0.428 1.00 0.00 C ATOM 36 O TYR A 4 0.385 -5.201 -0.067 1.00 0.00 O ATOM 37 CB TYR A 4 1.106 -8.239 -0.088 1.00 0.00 C ATOM 38 CG TYR A 4 0.950 -9.719 0.170 1.00 0.00 C ATOM 39 CD1 TYR A 4 0.675 -10.604 -0.867 1.00 0.00 C ATOM 40 CD2 TYR A 4 1.079 -10.234 1.453 1.00 0.00 C ATOM 41 CE1 TYR A 4 0.534 -11.958 -0.631 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.939 -11.586 1.696 1.00 0.00 C ATOM 43 CZ TYR A 4 0.667 -12.444 0.652 1.00 0.00 C ATOM 44 OH TYR A 4 0.524 -13.791 0.892 1.00 0.00 O ATOM 0 H TYR A 4 0.302 -6.947 -2.262 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.036 -8.107 0.099 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.737 -8.097 -0.966 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.627 -7.785 0.755 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.570 -10.227 -1.873 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.292 -9.566 2.274 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.321 -12.632 -1.447 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.042 -11.970 2.700 1.00 0.00 H new ATOM 0 HH TYR A 4 0.649 -13.968 1.848 1.00 0.00 H new ATOM 54 N SER A 5 -0.777 -6.143 1.618 1.00 0.00 N ATOM 55 CA SER A 5 -0.801 -4.929 2.428 1.00 0.00 C ATOM 56 C SER A 5 0.572 -4.652 3.044 1.00 0.00 C ATOM 57 O SER A 5 0.932 -3.494 3.270 1.00 0.00 O ATOM 58 CB SER A 5 -1.857 -5.045 3.531 1.00 0.00 C ATOM 59 OG SER A 5 -1.960 -3.843 4.271 1.00 0.00 O ATOM 0 H SER A 5 -1.247 -6.943 2.042 1.00 0.00 H new ATOM 0 HA SER A 5 -1.059 -4.095 1.776 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.823 -5.286 3.089 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.599 -5.866 4.200 1.00 0.00 H new ATOM 0 HG SER A 5 -2.642 -3.945 4.967 1.00 0.00 H new ATOM 65 N SER A 6 1.340 -5.712 3.302 1.00 0.00 N ATOM 66 CA SER A 6 2.674 -5.563 3.879 1.00 0.00 C ATOM 67 C SER A 6 3.651 -5.063 2.821 1.00 0.00 C ATOM 68 O SER A 6 4.491 -4.206 3.098 1.00 0.00 O ATOM 69 CB SER A 6 3.164 -6.889 4.472 1.00 0.00 C ATOM 70 OG SER A 6 2.906 -6.952 5.866 1.00 0.00 O ATOM 0 H SER A 6 1.062 -6.677 3.121 1.00 0.00 H new ATOM 0 HA SER A 6 2.620 -4.830 4.684 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.669 -7.720 3.970 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.233 -6.998 4.292 1.00 0.00 H new ATOM 0 HG SER A 6 3.226 -7.808 6.220 1.00 0.00 H new ATOM 76 N ASP A 7 3.512 -5.579 1.602 1.00 0.00 N ATOM 77 CA ASP A 7 4.361 -5.160 0.495 1.00 0.00 C ATOM 78 C ASP A 7 3.984 -3.745 0.091 1.00 0.00 C ATOM 79 O ASP A 7 4.847 -2.884 -0.090 1.00 0.00 O ATOM 80 CB ASP A 7 4.203 -6.114 -0.688 1.00 0.00 C ATOM 81 CG ASP A 7 5.532 -6.476 -1.320 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.292 -7.249 -0.700 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.813 -5.984 -2.433 1.00 0.00 O ATOM 0 H ASP A 7 2.820 -6.287 1.358 1.00 0.00 H new ATOM 0 HA ASP A 7 5.405 -5.182 0.808 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.703 -7.023 -0.354 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.560 -5.654 -1.439 1.00 0.00 H new ATOM 88 N CYS A 8 2.677 -3.515 -0.015 1.00 0.00 N ATOM 89 CA CYS A 8 2.148 -2.202 -0.358 1.00 0.00 C ATOM 90 C CYS A 8 2.745 -1.148 0.558 1.00 0.00 C ATOM 91 O CYS A 8 3.287 -0.140 0.100 1.00 0.00 O ATOM 92 CB CYS A 8 0.633 -2.190 -0.206 1.00 0.00 C ATOM 93 SG CYS A 8 -0.137 -0.589 -0.598 1.00 0.00 S ATOM 0 H CYS A 8 1.963 -4.228 0.133 1.00 0.00 H new ATOM 0 HA CYS A 8 2.411 -1.982 -1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.207 -2.955 -0.855 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.379 -2.463 0.818 1.00 0.00 H new ATOM 98 N ARG A 9 2.635 -1.397 1.857 1.00 0.00 N ATOM 99 CA ARG A 9 3.160 -0.486 2.853 1.00 0.00 C ATOM 100 C ARG A 9 4.650 -0.231 2.636 1.00 0.00 C ATOM 101 O ARG A 9 5.084 0.918 2.645 1.00 0.00 O ATOM 102 CB ARG A 9 2.941 -1.032 4.257 1.00 0.00 C ATOM 103 CG ARG A 9 3.586 -0.158 5.307 1.00 0.00 C ATOM 104 CD ARG A 9 2.745 -0.072 6.572 1.00 0.00 C ATOM 105 NE ARG A 9 3.343 -0.820 7.676 1.00 0.00 N ATOM 106 CZ ARG A 9 2.669 -1.230 8.752 1.00 0.00 C ATOM 107 NH1 ARG A 9 1.372 -0.958 8.883 1.00 0.00 N ATOM 108 NH2 ARG A 9 3.296 -1.913 9.704 1.00 0.00 N ATOM 0 H ARG A 9 2.184 -2.227 2.241 1.00 0.00 H new ATOM 0 HA ARG A 9 2.621 0.456 2.747 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.872 -1.108 4.454 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.350 -2.040 4.323 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.571 -0.554 5.553 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.737 0.843 4.903 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.630 0.973 6.861 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.746 -0.459 6.371 1.00 0.00 H new ATOM 0 HE ARG A 9 4.337 -1.042 7.620 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.885 -0.432 8.157 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.865 -1.276 9.709 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.290 -2.122 9.611 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.783 -2.228 10.528 1.00 0.00 H new ATOM 122 N VAL A 10 5.425 -1.302 2.436 1.00 0.00 N ATOM 123 CA VAL A 10 6.864 -1.162 2.211 1.00 0.00 C ATOM 124 C VAL A 10 7.124 -0.228 1.030 1.00 0.00 C ATOM 125 O VAL A 10 8.034 0.601 1.073 1.00 0.00 O ATOM 126 CB VAL A 10 7.543 -2.527 1.953 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.036 -2.355 1.695 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.311 -3.478 3.120 1.00 0.00 C ATOM 0 H VAL A 10 5.084 -2.263 2.426 1.00 0.00 H new ATOM 0 HA VAL A 10 7.296 -0.738 3.118 1.00 0.00 H new ATOM 0 HB VAL A 10 7.090 -2.960 1.061 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.489 -3.330 1.517 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.183 -1.721 0.821 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.504 -1.891 2.563 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.798 -4.431 2.915 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.728 -3.046 4.030 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.241 -3.638 3.251 1.00 0.00 H new ATOM 138 N LYS A 11 6.301 -0.353 -0.012 1.00 0.00 N ATOM 139 CA LYS A 11 6.422 0.496 -1.192 1.00 0.00 C ATOM 140 C LYS A 11 6.113 1.946 -0.840 1.00 0.00 C ATOM 141 O LYS A 11 6.710 2.865 -1.392 1.00 0.00 O ATOM 142 CB LYS A 11 5.475 0.025 -2.297 1.00 0.00 C ATOM 143 CG LYS A 11 6.071 -1.020 -3.224 1.00 0.00 C ATOM 144 CD LYS A 11 6.444 -0.420 -4.570 1.00 0.00 C ATOM 145 CE LYS A 11 7.536 -1.227 -5.252 1.00 0.00 C ATOM 146 NZ LYS A 11 8.171 -0.475 -6.369 1.00 0.00 N ATOM 0 H LYS A 11 5.544 -1.035 -0.060 1.00 0.00 H new ATOM 0 HA LYS A 11 7.448 0.426 -1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.574 -0.384 -1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.168 0.887 -2.889 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.956 -1.457 -2.761 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.355 -1.829 -3.370 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.563 -0.383 -5.210 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.781 0.607 -4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.296 -1.499 -4.520 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.114 -2.157 -5.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.910 -1.062 -6.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.451 -0.237 -7.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.596 0.400 -6.001 1.00 0.00 H new ATOM 160 N CYS A 12 5.183 2.137 0.089 1.00 0.00 N ATOM 161 CA CYS A 12 4.798 3.473 0.519 1.00 0.00 C ATOM 162 C CYS A 12 5.825 4.037 1.498 1.00 0.00 C ATOM 163 O CYS A 12 6.164 5.217 1.433 1.00 0.00 O ATOM 164 CB CYS A 12 3.409 3.446 1.152 1.00 0.00 C ATOM 165 SG CYS A 12 2.115 2.776 0.057 1.00 0.00 S ATOM 0 H CYS A 12 4.682 1.382 0.558 1.00 0.00 H new ATOM 0 HA CYS A 12 4.767 4.124 -0.355 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.446 2.848 2.063 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.134 4.459 1.446 1.00 0.00 H new ATOM 170 N VAL A 13 6.334 3.185 2.390 1.00 0.00 N ATOM 171 CA VAL A 13 7.335 3.603 3.361 1.00 0.00 C ATOM 172 C VAL A 13 8.603 4.086 2.650 1.00 0.00 C ATOM 173 O VAL A 13 9.264 5.019 3.107 1.00 0.00 O ATOM 174 CB VAL A 13 7.690 2.454 4.327 1.00 0.00 C ATOM 175 CG1 VAL A 13 8.825 2.856 5.259 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.462 2.025 5.124 1.00 0.00 C ATOM 0 H VAL A 13 6.067 2.203 2.456 1.00 0.00 H new ATOM 0 HA VAL A 13 6.911 4.424 3.939 1.00 0.00 H new ATOM 0 HB VAL A 13 8.028 1.605 3.734 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.056 2.028 5.930 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.709 3.103 4.671 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.524 3.725 5.845 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.732 1.214 5.800 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.090 2.871 5.703 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.685 1.684 4.440 1.00 0.00 H new ATOM 186 N ALA A 14 8.922 3.447 1.523 1.00 0.00 N ATOM 187 CA ALA A 14 10.099 3.807 0.735 1.00 0.00 C ATOM 188 C ALA A 14 9.795 4.926 -0.265 1.00 0.00 C ATOM 189 O ALA A 14 10.704 5.638 -0.697 1.00 0.00 O ATOM 190 CB ALA A 14 10.629 2.591 0.001 1.00 0.00 C ATOM 0 H ALA A 14 8.379 2.675 1.136 1.00 0.00 H new ATOM 0 HA ALA A 14 10.856 4.175 1.427 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.506 2.872 -0.583 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.904 1.822 0.723 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.858 2.204 -0.666 1.00 0.00 H new ATOM 196 N MET A 15 8.520 5.084 -0.634 1.00 0.00 N ATOM 197 CA MET A 15 8.125 6.124 -1.586 1.00 0.00 C ATOM 198 C MET A 15 7.690 7.405 -0.864 1.00 0.00 C ATOM 199 O MET A 15 7.097 8.297 -1.472 1.00 0.00 O ATOM 200 CB MET A 15 6.989 5.628 -2.489 1.00 0.00 C ATOM 201 CG MET A 15 7.443 4.645 -3.555 1.00 0.00 C ATOM 202 SD MET A 15 6.068 3.776 -4.330 1.00 0.00 S ATOM 203 CE MET A 15 5.224 5.133 -5.137 1.00 0.00 C ATOM 0 H MET A 15 7.750 4.510 -0.291 1.00 0.00 H new ATOM 0 HA MET A 15 8.996 6.353 -2.200 1.00 0.00 H new ATOM 0 HB2 MET A 15 6.226 5.154 -1.871 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.521 6.485 -2.973 1.00 0.00 H new ATOM 0 HG2 MET A 15 8.007 5.179 -4.320 1.00 0.00 H new ATOM 0 HG3 MET A 15 8.121 3.918 -3.108 1.00 0.00 H new ATOM 0 HE1 MET A 15 4.433 4.741 -5.776 1.00 0.00 H new ATOM 0 HE2 MET A 15 4.790 5.791 -4.384 1.00 0.00 H new ATOM 0 HE3 MET A 15 5.935 5.695 -5.743 1.00 0.00 H new ATOM 213 N GLY A 16 8.009 7.498 0.430 1.00 0.00 N ATOM 214 CA GLY A 16 7.664 8.684 1.202 1.00 0.00 C ATOM 215 C GLY A 16 6.208 8.722 1.631 1.00 0.00 C ATOM 216 O GLY A 16 5.452 9.594 1.198 1.00 0.00 O ATOM 0 H GLY A 16 8.499 6.774 0.955 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.297 8.729 2.088 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.883 9.571 0.608 1.00 0.00 H new ATOM 220 N PHE A 17 5.819 7.783 2.489 1.00 0.00 N ATOM 221 CA PHE A 17 4.448 7.708 2.995 1.00 0.00 C ATOM 222 C PHE A 17 4.443 7.224 4.447 1.00 0.00 C ATOM 223 O PHE A 17 5.491 6.884 4.998 1.00 0.00 O ATOM 224 CB PHE A 17 3.598 6.774 2.126 1.00 0.00 C ATOM 225 CG PHE A 17 3.366 7.279 0.730 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.286 8.095 0.451 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.222 6.932 -0.300 1.00 0.00 C ATOM 228 CE1 PHE A 17 2.061 8.562 -0.830 1.00 0.00 C ATOM 229 CE2 PHE A 17 4.006 7.397 -1.585 1.00 0.00 C ATOM 230 CZ PHE A 17 2.924 8.210 -1.849 1.00 0.00 C ATOM 0 H PHE A 17 6.438 7.058 2.852 1.00 0.00 H new ATOM 0 HA PHE A 17 4.015 8.707 2.954 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.086 5.801 2.073 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.634 6.621 2.611 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.608 8.372 1.245 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.068 6.291 -0.099 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.214 9.200 -1.033 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.684 7.124 -2.380 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.752 8.571 -2.852 1.00 0.00 H new ATOM 240 N SER A 18 3.259 7.194 5.063 1.00 0.00 N ATOM 241 CA SER A 18 3.133 6.748 6.453 1.00 0.00 C ATOM 242 C SER A 18 2.527 5.343 6.559 1.00 0.00 C ATOM 243 O SER A 18 2.382 4.811 7.661 1.00 0.00 O ATOM 244 CB SER A 18 2.289 7.739 7.261 1.00 0.00 C ATOM 245 OG SER A 18 2.747 7.829 8.599 1.00 0.00 O ATOM 0 H SER A 18 2.380 7.471 4.626 1.00 0.00 H new ATOM 0 HA SER A 18 4.141 6.707 6.866 1.00 0.00 H new ATOM 0 HB2 SER A 18 2.330 8.722 6.793 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.245 7.425 7.251 1.00 0.00 H new ATOM 0 HG SER A 18 2.192 8.469 9.092 1.00 0.00 H new ATOM 251 N SER A 19 2.183 4.744 5.417 1.00 0.00 N ATOM 252 CA SER A 19 1.598 3.398 5.385 1.00 0.00 C ATOM 253 C SER A 19 1.129 3.030 3.979 1.00 0.00 C ATOM 254 O SER A 19 1.184 3.846 3.057 1.00 0.00 O ATOM 255 CB SER A 19 0.416 3.290 6.362 1.00 0.00 C ATOM 256 OG SER A 19 0.728 2.428 7.444 1.00 0.00 O ATOM 0 H SER A 19 2.299 5.170 4.498 1.00 0.00 H new ATOM 0 HA SER A 19 2.378 2.700 5.688 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.162 4.280 6.742 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.462 2.916 5.836 1.00 0.00 H new ATOM 0 HG SER A 19 1.434 2.832 7.991 1.00 0.00 H new ATOM 262 N GLY A 20 0.658 1.793 3.831 1.00 0.00 N ATOM 263 CA GLY A 20 0.166 1.321 2.549 1.00 0.00 C ATOM 264 C GLY A 20 -0.500 -0.035 2.662 1.00 0.00 C ATOM 265 O GLY A 20 -0.032 -0.895 3.407 1.00 0.00 O ATOM 0 H GLY A 20 0.609 1.106 4.583 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.545 2.042 2.146 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.994 1.261 1.843 1.00 0.00 H new ATOM 269 N LYS A 21 -1.589 -0.235 1.922 1.00 0.00 N ATOM 270 CA LYS A 21 -2.298 -1.500 1.947 1.00 0.00 C ATOM 271 C LYS A 21 -2.947 -1.792 0.612 1.00 0.00 C ATOM 272 O LYS A 21 -2.858 -1.011 -0.329 1.00 0.00 O ATOM 273 CB LYS A 21 -3.363 -1.531 3.042 1.00 0.00 C ATOM 274 CG LYS A 21 -4.511 -0.556 2.837 1.00 0.00 C ATOM 275 CD LYS A 21 -5.393 -0.475 4.073 1.00 0.00 C ATOM 276 CE LYS A 21 -6.846 -0.806 3.754 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.723 0.400 3.792 1.00 0.00 N ATOM 0 H LYS A 21 -1.994 0.465 1.301 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.555 -2.268 2.160 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.769 -2.541 3.107 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.888 -1.316 3.999 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.115 0.432 2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.109 -0.869 1.981 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.021 -1.165 4.831 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.333 0.527 4.497 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.904 -1.263 2.766 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.214 -1.543 4.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.511 0.278 3.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.101 0.525 4.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.170 1.240 3.526 1.00 0.00 H new ATOM 291 N CYS A 22 -3.597 -2.928 0.555 1.00 0.00 N ATOM 292 CA CYS A 22 -4.273 -3.372 -0.651 1.00 0.00 C ATOM 293 C CYS A 22 -5.754 -3.621 -0.396 1.00 0.00 C ATOM 294 O CYS A 22 -6.125 -4.329 0.541 1.00 0.00 O ATOM 295 CB CYS A 22 -3.607 -4.642 -1.176 1.00 0.00 C ATOM 296 SG CYS A 22 -1.963 -4.360 -1.915 1.00 0.00 S ATOM 0 H CYS A 22 -3.676 -3.575 1.340 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.192 -2.584 -1.399 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.510 -5.355 -0.357 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.257 -5.100 -1.922 1.00 0.00 H new ATOM 301 N ILE A 23 -6.591 -3.040 -1.250 1.00 0.00 N ATOM 302 CA ILE A 23 -8.030 -3.193 -1.148 1.00 0.00 C ATOM 303 C ILE A 23 -8.477 -4.342 -2.072 1.00 0.00 C ATOM 304 O ILE A 23 -7.796 -5.366 -2.119 1.00 0.00 O ATOM 305 CB ILE A 23 -8.723 -1.850 -1.488 1.00 0.00 C ATOM 306 CG1 ILE A 23 -10.172 -1.847 -0.996 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.636 -1.538 -2.980 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.369 -1.062 0.283 1.00 0.00 C ATOM 0 H ILE A 23 -6.288 -2.453 -2.027 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.321 -3.452 -0.130 1.00 0.00 H new ATOM 0 HB ILE A 23 -8.191 -1.056 -0.964 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.811 -1.428 -1.773 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.496 -2.875 -0.836 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.132 -0.589 -3.183 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.589 -1.471 -3.277 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.124 -2.331 -3.547 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.418 -1.101 0.576 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.755 -1.494 1.073 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.075 -0.025 0.122 1.00 0.00 H new ATOM 320 N ASN A 24 -9.592 -4.190 -2.806 1.00 0.00 N ATOM 321 CA ASN A 24 -10.060 -5.238 -3.706 1.00 0.00 C ATOM 322 C ASN A 24 -8.887 -5.890 -4.435 1.00 0.00 C ATOM 323 O ASN A 24 -8.766 -7.114 -4.473 1.00 0.00 O ATOM 324 CB ASN A 24 -11.050 -4.667 -4.729 1.00 0.00 C ATOM 325 CG ASN A 24 -12.438 -5.267 -4.593 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.958 -5.867 -5.536 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.045 -5.110 -3.423 1.00 0.00 N ATOM 0 H ASN A 24 -10.177 -3.355 -2.789 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.565 -5.994 -3.105 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.112 -3.586 -4.606 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.675 -4.852 -5.735 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -13.979 -5.493 -3.278 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -12.577 -4.606 -2.669 1.00 0.00 H new ATOM 334 N SER A 25 -8.013 -5.050 -4.984 1.00 0.00 N ATOM 335 CA SER A 25 -6.828 -5.511 -5.693 1.00 0.00 C ATOM 336 C SER A 25 -5.965 -4.320 -6.117 1.00 0.00 C ATOM 337 O SER A 25 -5.357 -4.331 -7.189 1.00 0.00 O ATOM 338 CB SER A 25 -7.217 -6.364 -6.909 1.00 0.00 C ATOM 339 OG SER A 25 -6.649 -7.661 -6.827 1.00 0.00 O ATOM 0 H SER A 25 -8.108 -4.035 -4.949 1.00 0.00 H new ATOM 0 HA SER A 25 -6.244 -6.136 -5.018 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.302 -6.442 -6.970 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.881 -5.874 -7.823 1.00 0.00 H new ATOM 0 HG SER A 25 -6.913 -8.184 -7.612 1.00 0.00 H new ATOM 345 N LYS A 26 -5.923 -3.287 -5.268 1.00 0.00 N ATOM 346 CA LYS A 26 -5.144 -2.087 -5.563 1.00 0.00 C ATOM 347 C LYS A 26 -4.477 -1.520 -4.312 1.00 0.00 C ATOM 348 O LYS A 26 -5.152 -1.146 -3.350 1.00 0.00 O ATOM 349 CB LYS A 26 -6.040 -1.020 -6.201 1.00 0.00 C ATOM 350 CG LYS A 26 -6.404 -1.313 -7.650 1.00 0.00 C ATOM 351 CD LYS A 26 -7.626 -0.520 -8.093 1.00 0.00 C ATOM 352 CE LYS A 26 -8.270 -1.126 -9.332 1.00 0.00 C ATOM 353 NZ LYS A 26 -9.592 -0.508 -9.637 1.00 0.00 N ATOM 0 H LYS A 26 -6.418 -3.261 -4.376 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.357 -2.371 -6.262 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.956 -0.930 -5.617 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.534 -0.056 -6.151 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.559 -1.070 -8.294 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.599 -2.379 -7.768 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.354 -0.490 -7.282 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.336 0.510 -8.300 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.605 -0.997 -10.186 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.397 -2.199 -9.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.994 -0.951 -10.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.237 -0.653 -8.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.469 0.511 -9.802 1.00 0.00 H new ATOM 367 N CYS A 27 -3.144 -1.453 -4.342 1.00 0.00 N ATOM 368 CA CYS A 27 -2.354 -0.931 -3.247 1.00 0.00 C ATOM 369 C CYS A 27 -2.491 0.577 -3.154 1.00 0.00 C ATOM 370 O CYS A 27 -2.348 1.298 -4.142 1.00 0.00 O ATOM 371 CB CYS A 27 -0.894 -1.312 -3.452 1.00 0.00 C ATOM 372 SG CYS A 27 0.314 -0.285 -2.547 1.00 0.00 S ATOM 0 H CYS A 27 -2.587 -1.764 -5.138 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.717 -1.362 -2.314 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.761 -2.351 -3.151 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.667 -1.257 -4.517 1.00 0.00 H new ATOM 377 N LYS A 28 -2.757 1.031 -1.950 1.00 0.00 N ATOM 378 CA LYS A 28 -2.913 2.446 -1.667 1.00 0.00 C ATOM 379 C LYS A 28 -1.875 2.897 -0.650 1.00 0.00 C ATOM 380 O LYS A 28 -1.472 2.121 0.216 1.00 0.00 O ATOM 381 CB LYS A 28 -4.317 2.737 -1.142 1.00 0.00 C ATOM 382 CG LYS A 28 -4.887 1.653 -0.238 1.00 0.00 C ATOM 383 CD LYS A 28 -5.887 0.779 -0.979 1.00 0.00 C ATOM 384 CE LYS A 28 -7.316 1.273 -0.789 1.00 0.00 C ATOM 385 NZ LYS A 28 -7.442 2.742 -1.012 1.00 0.00 N ATOM 0 H LYS A 28 -2.872 0.430 -1.134 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.766 3.000 -2.594 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.299 3.678 -0.593 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.987 2.876 -1.990 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.076 1.034 0.146 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.372 2.113 0.623 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.644 0.768 -2.041 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.807 -0.248 -0.623 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.975 0.745 -1.479 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.650 1.031 0.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.443 3.017 -0.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.901 3.251 -0.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.070 2.984 -1.952 1.00 0.00 H new ATOM 399 N CYS A 29 -1.447 4.152 -0.749 1.00 0.00 N ATOM 400 CA CYS A 29 -0.457 4.685 0.179 1.00 0.00 C ATOM 401 C CYS A 29 -1.091 5.654 1.161 1.00 0.00 C ATOM 402 O CYS A 29 -2.002 6.411 0.815 1.00 0.00 O ATOM 403 CB CYS A 29 0.686 5.374 -0.566 1.00 0.00 C ATOM 404 SG CYS A 29 1.863 4.222 -1.347 1.00 0.00 S ATOM 0 H CYS A 29 -1.767 4.813 -1.456 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.050 3.841 0.736 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.266 6.024 -1.334 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.228 6.013 0.131 1.00 0.00 H new ATOM 409 N TYR A 30 -0.603 5.612 2.392 1.00 0.00 N ATOM 410 CA TYR A 30 -1.109 6.466 3.452 1.00 0.00 C ATOM 411 C TYR A 30 -0.057 7.462 3.906 1.00 0.00 C ATOM 412 O TYR A 30 0.544 7.323 4.971 1.00 0.00 O ATOM 413 CB TYR A 30 -1.586 5.613 4.610 1.00 0.00 C ATOM 414 CG TYR A 30 -2.738 4.734 4.216 1.00 0.00 C ATOM 415 CD1 TYR A 30 -3.930 5.295 3.789 1.00 0.00 C ATOM 416 CD2 TYR A 30 -2.634 3.356 4.254 1.00 0.00 C ATOM 417 CE1 TYR A 30 -4.994 4.503 3.413 1.00 0.00 C ATOM 418 CE2 TYR A 30 -3.689 2.555 3.885 1.00 0.00 C ATOM 419 CZ TYR A 30 -4.870 3.134 3.464 1.00 0.00 C ATOM 420 OH TYR A 30 -5.933 2.343 3.095 1.00 0.00 O ATOM 0 H TYR A 30 0.150 4.988 2.681 1.00 0.00 H new ATOM 0 HA TYR A 30 -1.951 7.040 3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.763 4.995 4.970 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.886 6.257 5.437 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -4.028 6.370 3.750 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.710 2.901 4.579 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -5.918 4.954 3.081 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -3.595 1.480 3.924 1.00 0.00 H new ATOM 0 HH TYR A 30 -6.466 2.807 2.417 1.00 0.00 H new ATOM 430 N LYS A 31 0.147 8.468 3.071 1.00 0.00 N ATOM 431 CA LYS A 31 1.119 9.534 3.336 1.00 0.00 C ATOM 432 C LYS A 31 0.911 10.159 4.717 1.00 0.00 C ATOM 433 O LYS A 31 -0.258 10.314 5.132 1.00 0.00 O ATOM 434 CB LYS A 31 1.038 10.625 2.260 1.00 0.00 C ATOM 435 CG LYS A 31 -0.385 11.028 1.898 1.00 0.00 C ATOM 436 CD LYS A 31 -0.424 12.349 1.146 1.00 0.00 C ATOM 437 CE LYS A 31 -1.193 12.231 -0.164 1.00 0.00 C ATOM 438 NZ LYS A 31 -0.308 11.852 -1.304 1.00 0.00 N ATOM 439 OXT LYS A 31 1.921 10.490 5.369 1.00 0.00 O ATOM 0 H LYS A 31 -0.353 8.575 2.188 1.00 0.00 H new ATOM 0 HA LYS A 31 2.109 9.078 3.312 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.578 11.506 2.608 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.546 10.274 1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.839 10.248 1.287 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.982 11.109 2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.888 13.111 1.773 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.594 12.681 0.942 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -1.981 11.486 -0.055 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -1.680 13.181 -0.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.873 11.783 -2.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.429 12.575 -1.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.137 10.933 -1.107 1.00 0.00 H new