USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 243 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 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= -0.251 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -0.126 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 25 ASN : amide:sc= -2.88! C(o=-2.9!,f=-3.5!) USER MOD Single : A 28 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00599) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0.0014 USER MOD ----------------------------------------------------------------- ATOM 13 N VAL A 2 -11.343 3.401 6.953 1.00 0.00 N ATOM 14 CA VAL A 2 -10.682 2.157 7.335 1.00 0.00 C ATOM 15 C VAL A 2 -9.530 1.839 6.392 1.00 0.00 C ATOM 16 O VAL A 2 -9.381 2.460 5.340 1.00 0.00 O ATOM 17 CB VAL A 2 -11.659 0.961 7.350 1.00 0.00 C ATOM 18 CG1 VAL A 2 -11.314 0.008 8.484 1.00 0.00 C ATOM 19 CG2 VAL A 2 -13.103 1.432 7.466 1.00 0.00 C ATOM 0 HA VAL A 2 -10.301 2.309 8.345 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.556 0.429 6.404 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -12.012 -0.829 8.481 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.299 -0.365 8.349 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -11.384 0.535 9.436 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -13.768 0.568 7.474 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.229 1.995 8.391 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.347 2.070 6.616 1.00 0.00 H new ATOM 29 N CYS A 3 -8.718 0.864 6.780 1.00 0.00 N ATOM 30 CA CYS A 3 -7.575 0.452 5.974 1.00 0.00 C ATOM 31 C CYS A 3 -8.031 -0.302 4.730 1.00 0.00 C ATOM 32 O CYS A 3 -8.665 -1.353 4.827 1.00 0.00 O ATOM 33 CB CYS A 3 -6.630 -0.425 6.799 1.00 0.00 C ATOM 34 SG CYS A 3 -5.095 -0.884 5.931 1.00 0.00 S ATOM 0 H CYS A 3 -8.830 0.343 7.650 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.043 1.349 5.659 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.372 0.102 7.718 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -7.156 -1.334 7.090 1.00 0.00 H new ATOM 39 N VAL A 4 -7.705 0.242 3.563 1.00 0.00 N ATOM 40 CA VAL A 4 -8.082 -0.378 2.299 1.00 0.00 C ATOM 41 C VAL A 4 -6.852 -0.767 1.487 1.00 0.00 C ATOM 42 O VAL A 4 -5.798 -0.139 1.597 1.00 0.00 O ATOM 43 CB VAL A 4 -8.963 0.562 1.455 1.00 0.00 C ATOM 44 CG1 VAL A 4 -9.491 -0.159 0.225 1.00 0.00 C ATOM 45 CG2 VAL A 4 -10.108 1.114 2.292 1.00 0.00 C ATOM 0 H VAL A 4 -7.180 1.111 3.466 1.00 0.00 H new ATOM 0 HA VAL A 4 -8.650 -1.276 2.544 1.00 0.00 H new ATOM 0 HB VAL A 4 -8.351 1.399 1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -10.111 0.522 -0.358 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -8.654 -0.499 -0.385 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -10.087 -1.017 0.534 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -10.720 1.776 1.680 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -10.720 0.290 2.659 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -9.705 1.671 3.137 1.00 0.00 H new ATOM 55 N TYR A 5 -6.994 -1.807 0.672 1.00 0.00 N ATOM 56 CA TYR A 5 -5.896 -2.283 -0.161 1.00 0.00 C ATOM 57 C TYR A 5 -5.513 -1.237 -1.205 1.00 0.00 C ATOM 58 O TYR A 5 -4.333 -0.945 -1.403 1.00 0.00 O ATOM 59 CB TYR A 5 -6.286 -3.596 -0.841 1.00 0.00 C ATOM 60 CG TYR A 5 -5.403 -3.977 -2.011 1.00 0.00 C ATOM 61 CD1 TYR A 5 -4.151 -4.541 -1.807 1.00 0.00 C ATOM 62 CD2 TYR A 5 -5.826 -3.772 -3.319 1.00 0.00 C ATOM 63 CE1 TYR A 5 -3.343 -4.890 -2.873 1.00 0.00 C ATOM 64 CE2 TYR A 5 -5.024 -4.119 -4.390 1.00 0.00 C ATOM 65 CZ TYR A 5 -3.784 -4.677 -4.162 1.00 0.00 C ATOM 66 OH TYR A 5 -2.983 -5.024 -5.226 1.00 0.00 O ATOM 0 H TYR A 5 -7.860 -2.337 0.571 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.029 -2.458 0.477 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.257 -4.397 -0.102 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.317 -3.520 -1.188 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.802 -4.710 -0.799 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.797 -3.335 -3.501 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.371 -5.327 -2.697 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -5.367 -3.954 -5.401 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.442 -4.809 -6.065 1.00 0.00 H new ATOM 76 N ARG A 6 -6.517 -0.680 -1.872 1.00 0.00 N ATOM 77 CA ARG A 6 -6.290 0.327 -2.898 1.00 0.00 C ATOM 78 C ARG A 6 -5.760 1.622 -2.293 1.00 0.00 C ATOM 79 O ARG A 6 -4.940 2.311 -2.901 1.00 0.00 O ATOM 80 CB ARG A 6 -7.583 0.602 -3.659 1.00 0.00 C ATOM 81 CG ARG A 6 -7.372 0.908 -5.133 1.00 0.00 C ATOM 82 CD ARG A 6 -7.244 2.403 -5.380 1.00 0.00 C ATOM 83 NE ARG A 6 -8.094 2.851 -6.481 1.00 0.00 N ATOM 84 CZ ARG A 6 -9.402 3.069 -6.367 1.00 0.00 C ATOM 85 NH1 ARG A 6 -10.015 2.880 -5.205 1.00 0.00 N ATOM 86 NH2 ARG A 6 -10.101 3.477 -7.418 1.00 0.00 N ATOM 0 H ARG A 6 -7.499 -0.911 -1.719 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.540 -0.060 -3.588 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.239 -0.263 -3.567 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.097 1.443 -3.193 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -6.473 0.402 -5.486 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.208 0.513 -5.711 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.511 2.944 -4.472 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.205 2.646 -5.602 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.659 3.006 -7.391 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -9.483 2.566 -4.393 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -11.018 3.049 -5.124 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.636 3.624 -8.314 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.103 3.644 -7.330 1.00 0.00 H new ATOM 100 N THR A 7 -6.225 1.945 -1.091 1.00 0.00 N ATOM 101 CA THR A 7 -5.791 3.155 -0.409 1.00 0.00 C ATOM 102 C THR A 7 -4.375 2.979 0.107 1.00 0.00 C ATOM 103 O THR A 7 -3.525 3.851 -0.061 1.00 0.00 O ATOM 104 CB THR A 7 -6.735 3.484 0.746 1.00 0.00 C ATOM 105 OG1 THR A 7 -8.065 3.629 0.282 1.00 0.00 O ATOM 106 CG2 THR A 7 -6.363 4.754 1.480 1.00 0.00 C ATOM 0 H THR A 7 -6.901 1.386 -0.571 1.00 0.00 H new ATOM 0 HA THR A 7 -5.810 3.982 -1.118 1.00 0.00 H new ATOM 0 HB THR A 7 -6.648 2.646 1.437 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.654 3.838 1.037 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.074 4.929 2.288 1.00 0.00 H new ATOM 0 HG22 THR A 7 -5.360 4.654 1.895 1.00 0.00 H new ATOM 0 HG23 THR A 7 -6.387 5.595 0.787 1.00 0.00 H new ATOM 114 N CYS A 8 -4.131 1.832 0.723 1.00 0.00 N ATOM 115 CA CYS A 8 -2.813 1.515 1.259 1.00 0.00 C ATOM 116 C CYS A 8 -1.789 1.457 0.130 1.00 0.00 C ATOM 117 O CYS A 8 -0.680 1.988 0.247 1.00 0.00 O ATOM 118 CB CYS A 8 -2.865 0.177 2.008 1.00 0.00 C ATOM 119 SG CYS A 8 -1.236 -0.541 2.415 1.00 0.00 S ATOM 0 H CYS A 8 -4.830 1.103 0.865 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.512 2.296 1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.425 0.316 2.932 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.421 -0.540 1.403 1.00 0.00 H new ATOM 124 N ASP A 9 -2.177 0.814 -0.966 1.00 0.00 N ATOM 125 CA ASP A 9 -1.309 0.682 -2.124 1.00 0.00 C ATOM 126 C ASP A 9 -0.979 2.048 -2.706 1.00 0.00 C ATOM 127 O ASP A 9 0.185 2.372 -2.925 1.00 0.00 O ATOM 128 CB ASP A 9 -1.972 -0.192 -3.189 1.00 0.00 C ATOM 129 CG ASP A 9 -1.020 -0.561 -4.311 1.00 0.00 C ATOM 130 OD1 ASP A 9 -0.866 0.249 -5.249 1.00 0.00 O ATOM 131 OD2 ASP A 9 -0.429 -1.660 -4.251 1.00 0.00 O ATOM 0 H ASP A 9 -3.091 0.375 -1.074 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.382 0.207 -1.803 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.351 -1.102 -2.724 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -2.831 0.335 -3.604 1.00 0.00 H new ATOM 136 N LYS A 10 -2.012 2.845 -2.955 1.00 0.00 N ATOM 137 CA LYS A 10 -1.826 4.178 -3.517 1.00 0.00 C ATOM 138 C LYS A 10 -1.029 5.073 -2.572 1.00 0.00 C ATOM 139 O LYS A 10 -0.126 5.794 -3.000 1.00 0.00 O ATOM 140 CB LYS A 10 -3.175 4.820 -3.833 1.00 0.00 C ATOM 141 CG LYS A 10 -3.383 5.102 -5.312 1.00 0.00 C ATOM 142 CD LYS A 10 -4.315 6.285 -5.528 1.00 0.00 C ATOM 143 CE LYS A 10 -5.718 5.830 -5.898 1.00 0.00 C ATOM 144 NZ LYS A 10 -6.668 5.977 -4.761 1.00 0.00 N ATOM 0 H LYS A 10 -2.984 2.593 -2.777 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.259 4.070 -4.442 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.971 4.164 -3.481 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.263 5.754 -3.278 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.421 5.304 -5.784 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.797 4.218 -5.797 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -4.355 6.888 -4.621 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.918 6.923 -6.318 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -6.076 6.412 -6.747 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -5.690 4.787 -6.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -7.613 5.656 -5.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -6.341 5.402 -3.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -6.715 6.976 -4.475 1.00 0.00 H new ATOM 158 N ASP A 11 -1.365 5.024 -1.286 1.00 0.00 N ATOM 159 CA ASP A 11 -0.678 5.831 -0.287 1.00 0.00 C ATOM 160 C ASP A 11 0.819 5.570 -0.317 1.00 0.00 C ATOM 161 O ASP A 11 1.623 6.501 -0.364 1.00 0.00 O ATOM 162 CB ASP A 11 -1.223 5.529 1.106 1.00 0.00 C ATOM 163 CG ASP A 11 -1.322 6.769 1.973 1.00 0.00 C ATOM 164 OD1 ASP A 11 -2.261 7.566 1.765 1.00 0.00 O ATOM 165 OD2 ASP A 11 -0.460 6.943 2.860 1.00 0.00 O ATOM 0 H ASP A 11 -2.109 4.434 -0.913 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.855 6.880 -0.522 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -2.209 5.073 1.016 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.578 4.799 1.594 1.00 0.00 H new ATOM 170 N CYS A 12 1.186 4.296 -0.283 1.00 0.00 N ATOM 171 CA CYS A 12 2.591 3.916 -0.300 1.00 0.00 C ATOM 172 C CYS A 12 3.220 4.159 -1.671 1.00 0.00 C ATOM 173 O CYS A 12 4.327 4.689 -1.766 1.00 0.00 O ATOM 174 CB CYS A 12 2.750 2.451 0.095 1.00 0.00 C ATOM 175 SG CYS A 12 4.431 2.016 0.643 1.00 0.00 S ATOM 0 H CYS A 12 0.534 3.513 -0.244 1.00 0.00 H new ATOM 0 HA CYS A 12 3.111 4.541 0.426 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.046 2.222 0.895 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.481 1.824 -0.755 1.00 0.00 H new ATOM 180 N LYS A 13 2.515 3.768 -2.731 1.00 0.00 N ATOM 181 CA LYS A 13 3.022 3.947 -4.091 1.00 0.00 C ATOM 182 C LYS A 13 3.501 5.377 -4.312 1.00 0.00 C ATOM 183 O LYS A 13 4.615 5.603 -4.785 1.00 0.00 O ATOM 184 CB LYS A 13 1.946 3.595 -5.122 1.00 0.00 C ATOM 185 CG LYS A 13 2.473 2.786 -6.297 1.00 0.00 C ATOM 186 CD LYS A 13 1.737 1.462 -6.446 1.00 0.00 C ATOM 187 CE LYS A 13 0.784 1.483 -7.630 1.00 0.00 C ATOM 188 NZ LYS A 13 1.441 1.013 -8.881 1.00 0.00 N ATOM 0 H LYS A 13 1.597 3.328 -2.676 1.00 0.00 H new ATOM 0 HA LYS A 13 3.868 3.272 -4.220 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.153 3.032 -4.630 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.498 4.515 -5.497 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.368 3.366 -7.214 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.538 2.597 -6.160 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.459 0.656 -6.574 1.00 0.00 H new ATOM 0 HD3 LYS A 13 1.180 1.250 -5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.078 0.852 -7.413 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.409 2.496 -7.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 0.758 1.043 -9.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.248 1.630 -9.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.777 0.037 -8.751 1.00 0.00 H new ATOM 202 N ARG A 14 2.654 6.339 -3.965 1.00 0.00 N ATOM 203 CA ARG A 14 2.998 7.746 -4.127 1.00 0.00 C ATOM 204 C ARG A 14 4.174 8.126 -3.233 1.00 0.00 C ATOM 205 O ARG A 14 4.891 9.088 -3.511 1.00 0.00 O ATOM 206 CB ARG A 14 1.790 8.629 -3.810 1.00 0.00 C ATOM 207 CG ARG A 14 0.606 8.393 -4.733 1.00 0.00 C ATOM 208 CD ARG A 14 -0.269 9.631 -4.849 1.00 0.00 C ATOM 209 NE ARG A 14 -1.691 9.308 -4.758 1.00 0.00 N ATOM 210 CZ ARG A 14 -2.662 10.112 -5.185 1.00 0.00 C ATOM 211 NH1 ARG A 14 -2.370 11.286 -5.732 1.00 0.00 N ATOM 212 NH2 ARG A 14 -3.930 9.741 -5.065 1.00 0.00 N ATOM 0 H ARG A 14 1.728 6.171 -3.571 1.00 0.00 H new ATOM 0 HA ARG A 14 3.290 7.905 -5.165 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.479 8.450 -2.781 1.00 0.00 H new ATOM 0 HB3 ARG A 14 2.088 9.675 -3.875 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.966 8.107 -5.721 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.011 7.560 -4.357 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.006 10.336 -4.060 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.070 10.127 -5.799 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.955 8.414 -4.343 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.397 11.576 -5.827 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.119 11.897 -6.057 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.160 8.840 -4.646 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -4.675 10.357 -5.392 1.00 0.00 H new ATOM 226 N ARG A 15 4.373 7.365 -2.160 1.00 0.00 N ATOM 227 CA ARG A 15 5.467 7.626 -1.233 1.00 0.00 C ATOM 228 C ARG A 15 6.810 7.245 -1.853 1.00 0.00 C ATOM 229 O ARG A 15 7.863 7.680 -1.387 1.00 0.00 O ATOM 230 CB ARG A 15 5.257 6.850 0.069 1.00 0.00 C ATOM 231 CG ARG A 15 6.137 7.330 1.211 1.00 0.00 C ATOM 232 CD ARG A 15 7.366 6.449 1.376 1.00 0.00 C ATOM 233 NE ARG A 15 7.957 6.578 2.705 1.00 0.00 N ATOM 234 CZ ARG A 15 8.718 7.604 3.081 1.00 0.00 C ATOM 235 NH1 ARG A 15 8.979 8.591 2.233 1.00 0.00 N ATOM 236 NH2 ARG A 15 9.219 7.643 4.308 1.00 0.00 N ATOM 0 H ARG A 15 3.791 6.564 -1.912 1.00 0.00 H new ATOM 0 HA ARG A 15 5.477 8.694 -1.015 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.212 6.933 0.367 1.00 0.00 H new ATOM 0 HB3 ARG A 15 5.454 5.793 -0.112 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.447 8.358 1.025 1.00 0.00 H new ATOM 0 HG3 ARG A 15 5.563 7.333 2.138 1.00 0.00 H new ATOM 0 HD2 ARG A 15 7.092 5.409 1.200 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.107 6.715 0.622 1.00 0.00 H new ATOM 0 HE ARG A 15 7.776 5.839 3.385 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.596 8.566 1.288 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.563 9.374 2.526 1.00 0.00 H new ATOM 0 HH21 ARG A 15 9.021 6.887 4.964 1.00 0.00 H new ATOM 0 HH22 ARG A 15 9.802 8.429 4.596 1.00 0.00 H new ATOM 250 N GLY A 16 6.766 6.432 -2.905 1.00 0.00 N ATOM 251 CA GLY A 16 7.976 6.008 -3.568 1.00 0.00 C ATOM 252 C GLY A 16 8.227 4.521 -3.421 1.00 0.00 C ATOM 253 O GLY A 16 9.361 4.094 -3.203 1.00 0.00 O ATOM 0 H GLY A 16 5.906 6.060 -3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.914 6.260 -4.627 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.823 6.559 -3.159 1.00 0.00 H new ATOM 257 N TYR A 17 7.165 3.729 -3.538 1.00 0.00 N ATOM 258 CA TYR A 17 7.277 2.279 -3.415 1.00 0.00 C ATOM 259 C TYR A 17 6.799 1.583 -4.686 1.00 0.00 C ATOM 260 O TYR A 17 6.372 2.235 -5.639 1.00 0.00 O ATOM 261 CB TYR A 17 6.473 1.784 -2.211 1.00 0.00 C ATOM 262 CG TYR A 17 7.205 1.925 -0.895 1.00 0.00 C ATOM 263 CD1 TYR A 17 7.675 3.161 -0.468 1.00 0.00 C ATOM 264 CD2 TYR A 17 7.430 0.822 -0.082 1.00 0.00 C ATOM 265 CE1 TYR A 17 8.347 3.293 0.732 1.00 0.00 C ATOM 266 CE2 TYR A 17 8.100 0.946 1.120 1.00 0.00 C ATOM 267 CZ TYR A 17 8.557 2.183 1.522 1.00 0.00 C ATOM 268 OH TYR A 17 9.226 2.310 2.718 1.00 0.00 O ATOM 0 H TYR A 17 6.219 4.066 -3.717 1.00 0.00 H new ATOM 0 HA TYR A 17 8.328 2.033 -3.265 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.536 2.339 -2.157 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.215 0.736 -2.363 1.00 0.00 H new ATOM 0 HD1 TYR A 17 7.512 4.033 -1.084 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.075 -0.149 -0.394 1.00 0.00 H new ATOM 0 HE1 TYR A 17 8.706 4.261 1.049 1.00 0.00 H new ATOM 0 HE2 TYR A 17 8.265 0.078 1.741 1.00 0.00 H new ATOM 0 HH TYR A 17 9.289 1.434 3.152 1.00 0.00 H new ATOM 278 N ARG A 18 6.879 0.255 -4.694 1.00 0.00 N ATOM 279 CA ARG A 18 6.458 -0.527 -5.852 1.00 0.00 C ATOM 280 C ARG A 18 4.995 -0.941 -5.738 1.00 0.00 C ATOM 281 O ARG A 18 4.207 -0.721 -6.657 1.00 0.00 O ATOM 282 CB ARG A 18 7.341 -1.765 -6.009 1.00 0.00 C ATOM 283 CG ARG A 18 7.812 -1.993 -7.437 1.00 0.00 C ATOM 284 CD ARG A 18 7.609 -3.438 -7.867 1.00 0.00 C ATOM 285 NE ARG A 18 7.324 -3.552 -9.295 1.00 0.00 N ATOM 286 CZ ARG A 18 6.755 -4.618 -9.855 1.00 0.00 C ATOM 287 NH1 ARG A 18 6.405 -5.660 -9.111 1.00 0.00 N ATOM 288 NH2 ARG A 18 6.534 -4.641 -11.162 1.00 0.00 N ATOM 0 H ARG A 18 7.230 -0.300 -3.914 1.00 0.00 H new ATOM 0 HA ARG A 18 6.566 0.102 -6.735 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.210 -1.667 -5.359 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.788 -2.642 -5.672 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.267 -1.332 -8.111 1.00 0.00 H new ATOM 0 HG3 ARG A 18 8.867 -1.733 -7.519 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.502 -4.015 -7.629 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.787 -3.873 -7.298 1.00 0.00 H new ATOM 0 HE ARG A 18 7.576 -2.769 -9.899 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.571 -5.647 -8.105 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.970 -6.474 -9.546 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.800 -3.842 -11.738 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.098 -5.457 -11.591 1.00 0.00 H new ATOM 302 N SER A 19 4.635 -1.545 -4.609 1.00 0.00 N ATOM 303 CA SER A 19 3.261 -1.988 -4.393 1.00 0.00 C ATOM 304 C SER A 19 2.913 -2.000 -2.909 1.00 0.00 C ATOM 305 O SER A 19 3.798 -1.994 -2.056 1.00 0.00 O ATOM 306 CB SER A 19 3.055 -3.383 -4.987 1.00 0.00 C ATOM 307 OG SER A 19 3.438 -3.419 -6.351 1.00 0.00 O ATOM 0 H SER A 19 5.270 -1.738 -3.835 1.00 0.00 H new ATOM 0 HA SER A 19 2.598 -1.282 -4.894 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.638 -4.111 -4.423 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.008 -3.671 -4.892 1.00 0.00 H new ATOM 0 HG SER A 19 3.298 -4.322 -6.706 1.00 0.00 H new ATOM 313 N GLY A 20 1.618 -2.020 -2.608 1.00 0.00 N ATOM 314 CA GLY A 20 1.178 -2.034 -1.225 1.00 0.00 C ATOM 315 C GLY A 20 -0.011 -2.946 -1.000 1.00 0.00 C ATOM 316 O GLY A 20 -0.699 -3.325 -1.948 1.00 0.00 O ATOM 0 H GLY A 20 0.866 -2.027 -3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.003 -2.355 -0.589 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.916 -1.021 -0.921 1.00 0.00 H new ATOM 320 N LYS A 21 -0.250 -3.303 0.258 1.00 0.00 N ATOM 321 CA LYS A 21 -1.362 -4.180 0.604 1.00 0.00 C ATOM 322 C LYS A 21 -1.653 -4.126 2.101 1.00 0.00 C ATOM 323 O LYS A 21 -0.757 -4.311 2.924 1.00 0.00 O ATOM 324 CB LYS A 21 -1.050 -5.617 0.184 1.00 0.00 C ATOM 325 CG LYS A 21 -2.284 -6.490 0.027 1.00 0.00 C ATOM 326 CD LYS A 21 -1.958 -7.958 0.245 1.00 0.00 C ATOM 327 CE LYS A 21 -3.209 -8.768 0.548 1.00 0.00 C ATOM 328 NZ LYS A 21 -4.043 -8.978 -0.667 1.00 0.00 N ATOM 0 H LYS A 21 0.311 -2.999 1.054 1.00 0.00 H new ATOM 0 HA LYS A 21 -2.247 -3.835 0.069 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.506 -5.600 -0.760 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.389 -6.067 0.925 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.047 -6.176 0.740 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.703 -6.353 -0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.470 -8.359 -0.643 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.251 -8.056 1.069 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.924 -9.734 0.964 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.798 -8.255 1.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -4.886 -9.534 -0.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -4.337 -8.057 -1.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.490 -9.490 -1.384 1.00 0.00 H new ATOM 342 N CYS A 22 -2.911 -3.873 2.446 1.00 0.00 N ATOM 343 CA CYS A 22 -3.320 -3.796 3.844 1.00 0.00 C ATOM 344 C CYS A 22 -3.331 -5.181 4.483 1.00 0.00 C ATOM 345 O CYS A 22 -4.218 -5.991 4.217 1.00 0.00 O ATOM 346 CB CYS A 22 -4.707 -3.158 3.959 1.00 0.00 C ATOM 347 SG CYS A 22 -5.264 -2.891 5.673 1.00 0.00 S ATOM 0 H CYS A 22 -3.665 -3.718 1.777 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.598 -3.175 4.374 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.699 -2.201 3.438 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -5.431 -3.793 3.448 1.00 0.00 H new ATOM 352 N ILE A 23 -2.338 -5.447 5.326 1.00 0.00 N ATOM 353 CA ILE A 23 -2.233 -6.732 6.001 1.00 0.00 C ATOM 354 C ILE A 23 -2.113 -6.551 7.510 1.00 0.00 C ATOM 355 O ILE A 23 -1.438 -5.637 7.983 1.00 0.00 O ATOM 356 CB ILE A 23 -1.022 -7.538 5.493 1.00 0.00 C ATOM 357 CG1 ILE A 23 -1.010 -7.571 3.964 1.00 0.00 C ATOM 358 CG2 ILE A 23 -1.049 -8.949 6.059 1.00 0.00 C ATOM 359 CD1 ILE A 23 -2.268 -8.160 3.363 1.00 0.00 C ATOM 0 H ILE A 23 -1.595 -4.788 5.557 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.146 -7.283 5.775 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.110 -7.049 5.834 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -0.877 -6.557 3.588 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.150 -8.151 3.628 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.187 -9.505 5.691 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -1.014 -8.905 7.148 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.965 -9.449 5.745 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -2.190 -8.152 2.276 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -2.391 -9.186 3.710 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.130 -7.567 3.670 1.00 0.00 H new ATOM 371 N ASN A 24 -2.774 -7.428 8.262 1.00 0.00 N ATOM 372 CA ASN A 24 -2.743 -7.363 9.720 1.00 0.00 C ATOM 373 C ASN A 24 -3.057 -5.954 10.208 1.00 0.00 C ATOM 374 O ASN A 24 -2.293 -5.360 10.970 1.00 0.00 O ATOM 375 CB ASN A 24 -1.379 -7.796 10.241 1.00 0.00 C ATOM 376 CG ASN A 24 -1.103 -9.267 9.997 1.00 0.00 C ATOM 377 OD1 ASN A 24 -1.989 -10.109 10.140 1.00 0.00 O ATOM 378 ND2 ASN A 24 0.133 -9.583 9.626 1.00 0.00 N ATOM 0 H ASN A 24 -3.337 -8.191 7.886 1.00 0.00 H new ATOM 0 HA ASN A 24 -3.505 -8.042 10.103 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.604 -7.200 9.759 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.321 -7.591 11.310 1.00 0.00 H new ATOM 0 HD21 ASN A 24 0.379 -10.557 9.447 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.836 -8.852 9.520 1.00 0.00 H new ATOM 385 N ASN A 25 -4.183 -5.429 9.751 1.00 0.00 N ATOM 386 CA ASN A 25 -4.623 -4.084 10.119 1.00 0.00 C ATOM 387 C ASN A 25 -3.475 -3.082 10.015 1.00 0.00 C ATOM 388 O ASN A 25 -3.425 -2.101 10.757 1.00 0.00 O ATOM 389 CB ASN A 25 -5.207 -4.078 11.536 1.00 0.00 C ATOM 390 CG ASN A 25 -4.165 -4.346 12.604 1.00 0.00 C ATOM 391 OD1 ASN A 25 -3.942 -5.492 12.996 1.00 0.00 O ATOM 392 ND2 ASN A 25 -3.521 -3.288 13.082 1.00 0.00 N ATOM 0 H ASN A 25 -4.817 -5.916 9.118 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.401 -3.783 9.418 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -5.675 -3.112 11.727 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -5.992 -4.832 11.604 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -2.809 -3.407 13.803 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.738 -2.356 12.728 1.00 0.00 H new ATOM 399 N ALA A 26 -2.556 -3.339 9.088 1.00 0.00 N ATOM 400 CA ALA A 26 -1.409 -2.462 8.885 1.00 0.00 C ATOM 401 C ALA A 26 -1.027 -2.388 7.410 1.00 0.00 C ATOM 402 O ALA A 26 -0.865 -3.413 6.748 1.00 0.00 O ATOM 403 CB ALA A 26 -0.227 -2.939 9.715 1.00 0.00 C ATOM 0 H ALA A 26 -2.584 -4.147 8.466 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.688 -1.460 9.211 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.622 -2.275 9.554 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.498 -2.932 10.771 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.042 -3.952 9.416 1.00 0.00 H new ATOM 409 N CYS A 27 -0.881 -1.168 6.904 1.00 0.00 N ATOM 410 CA CYS A 27 -0.515 -0.955 5.508 1.00 0.00 C ATOM 411 C CYS A 27 0.873 -1.524 5.221 1.00 0.00 C ATOM 412 O CYS A 27 1.886 -0.936 5.599 1.00 0.00 O ATOM 413 CB CYS A 27 -0.553 0.540 5.178 1.00 0.00 C ATOM 414 SG CYS A 27 -0.274 0.938 3.419 1.00 0.00 S ATOM 0 H CYS A 27 -1.011 -0.310 7.441 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.236 -1.476 4.878 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.521 0.940 5.478 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.202 1.050 5.776 1.00 0.00 H new ATOM 419 N LYS A 28 0.911 -2.674 4.553 1.00 0.00 N ATOM 420 CA LYS A 28 2.173 -3.325 4.218 1.00 0.00 C ATOM 421 C LYS A 28 2.466 -3.199 2.727 1.00 0.00 C ATOM 422 O LYS A 28 1.707 -3.691 1.893 1.00 0.00 O ATOM 423 CB LYS A 28 2.131 -4.802 4.619 1.00 0.00 C ATOM 424 CG LYS A 28 3.485 -5.363 5.022 1.00 0.00 C ATOM 425 CD LYS A 28 3.617 -5.472 6.533 1.00 0.00 C ATOM 426 CE LYS A 28 4.888 -6.207 6.930 1.00 0.00 C ATOM 427 NZ LYS A 28 6.112 -5.442 6.560 1.00 0.00 N ATOM 0 H LYS A 28 0.081 -3.174 4.233 1.00 0.00 H new ATOM 0 HA LYS A 28 2.970 -2.829 4.772 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.435 -4.925 5.449 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.739 -5.385 3.785 1.00 0.00 H new ATOM 0 HG2 LYS A 28 3.621 -6.347 4.572 1.00 0.00 H new ATOM 0 HG3 LYS A 28 4.276 -4.722 4.632 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.620 -4.474 6.972 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.751 -5.996 6.938 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.883 -6.386 8.005 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.909 -7.183 6.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.956 -5.969 6.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.139 -5.308 5.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.097 -4.514 7.030 1.00 0.00 H new ATOM 441 N CYS A 29 3.564 -2.528 2.397 1.00 0.00 N ATOM 442 CA CYS A 29 3.943 -2.330 1.005 1.00 0.00 C ATOM 443 C CYS A 29 5.423 -2.622 0.779 1.00 0.00 C ATOM 444 O CYS A 29 6.217 -2.633 1.720 1.00 0.00 O ATOM 445 CB CYS A 29 3.628 -0.897 0.581 1.00 0.00 C ATOM 446 SG CYS A 29 4.152 0.364 1.784 1.00 0.00 S ATOM 0 H CYS A 29 4.205 -2.113 3.073 1.00 0.00 H new ATOM 0 HA CYS A 29 3.367 -3.029 0.399 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.113 -0.697 -0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.554 -0.805 0.418 1.00 0.00 H new ATOM 451 N TYR A 30 5.784 -2.853 -0.480 1.00 0.00 N ATOM 452 CA TYR A 30 7.167 -3.140 -0.845 1.00 0.00 C ATOM 453 C TYR A 30 7.695 -2.087 -1.820 1.00 0.00 C ATOM 454 O TYR A 30 7.008 -1.715 -2.776 1.00 0.00 O ATOM 455 CB TYR A 30 7.284 -4.534 -1.473 1.00 0.00 C ATOM 456 CG TYR A 30 6.135 -5.461 -1.138 1.00 0.00 C ATOM 457 CD1 TYR A 30 4.936 -5.390 -1.836 1.00 0.00 C ATOM 458 CD2 TYR A 30 6.250 -6.404 -0.125 1.00 0.00 C ATOM 459 CE1 TYR A 30 3.884 -6.232 -1.533 1.00 0.00 C ATOM 460 CE2 TYR A 30 5.202 -7.251 0.183 1.00 0.00 C ATOM 461 CZ TYR A 30 4.022 -7.160 -0.523 1.00 0.00 C ATOM 462 OH TYR A 30 2.975 -8.000 -0.219 1.00 0.00 O ATOM 0 H TYR A 30 5.135 -2.847 -1.267 1.00 0.00 H new ATOM 0 HA TYR A 30 7.768 -3.113 0.064 1.00 0.00 H new ATOM 0 HB2 TYR A 30 7.348 -4.429 -2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 30 8.216 -4.993 -1.142 1.00 0.00 H new ATOM 0 HD1 TYR A 30 4.825 -4.665 -2.628 1.00 0.00 H new ATOM 0 HD2 TYR A 30 7.173 -6.477 0.431 1.00 0.00 H new ATOM 0 HE1 TYR A 30 2.958 -6.164 -2.085 1.00 0.00 H new ATOM 0 HE2 TYR A 30 5.307 -7.980 0.973 1.00 0.00 H new ATOM 0 HH TYR A 30 3.235 -8.594 0.515 1.00 0.00 H new ATOM 472 N PRO A 31 8.923 -1.586 -1.587 1.00 0.00 N ATOM 473 CA PRO A 31 9.542 -0.569 -2.440 1.00 0.00 C ATOM 474 C PRO A 31 10.199 -1.161 -3.679 1.00 0.00 C ATOM 475 O PRO A 31 10.078 -0.619 -4.778 1.00 0.00 O ATOM 476 CB PRO A 31 10.603 0.033 -1.526 1.00 0.00 C ATOM 477 CG PRO A 31 11.019 -1.091 -0.640 1.00 0.00 C ATOM 478 CD PRO A 31 9.805 -1.969 -0.465 1.00 0.00 C ATOM 0 HA PRO A 31 8.811 0.144 -2.821 1.00 0.00 H new ATOM 0 HB2 PRO A 31 11.446 0.419 -2.099 1.00 0.00 H new ATOM 0 HB3 PRO A 31 10.202 0.866 -0.948 1.00 0.00 H new ATOM 0 HG2 PRO A 31 11.842 -1.651 -1.084 1.00 0.00 H new ATOM 0 HG3 PRO A 31 11.370 -0.717 0.322 1.00 0.00 H new ATOM 0 HD2 PRO A 31 10.067 -3.026 -0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 31 9.324 -1.798 0.498 1.00 0.00 H new ATOM 486 N TYR A 32 10.906 -2.270 -3.476 1.00 0.00 N ATOM 487 CA TYR A 32 11.620 -2.976 -4.546 1.00 0.00 C ATOM 488 C TYR A 32 11.050 -2.668 -5.932 1.00 0.00 C ATOM 489 O TYR A 32 11.778 -2.068 -6.750 1.00 0.00 O ATOM 490 CB TYR A 32 11.586 -4.488 -4.282 1.00 0.00 C ATOM 491 CG TYR A 32 10.328 -5.171 -4.779 1.00 0.00 C ATOM 492 CD1 TYR A 32 9.080 -4.811 -4.287 1.00 0.00 C ATOM 493 CD2 TYR A 32 10.390 -6.164 -5.749 1.00 0.00 C ATOM 494 CE1 TYR A 32 7.929 -5.423 -4.747 1.00 0.00 C ATOM 495 CE2 TYR A 32 9.244 -6.778 -6.215 1.00 0.00 C ATOM 496 CZ TYR A 32 8.016 -6.404 -5.710 1.00 0.00 C ATOM 497 OH TYR A 32 6.872 -7.014 -6.172 1.00 0.00 O ATOM 498 OXT TYR A 32 9.885 -3.029 -6.183 1.00 0.00 O ATOM 0 H TYR A 32 11.003 -2.710 -2.561 1.00 0.00 H new ATOM 0 HA TYR A 32 12.651 -2.622 -4.540 1.00 0.00 H new ATOM 0 HB2 TYR A 32 12.451 -4.950 -4.759 1.00 0.00 H new ATOM 0 HB3 TYR A 32 11.683 -4.662 -3.210 1.00 0.00 H new ATOM 0 HD1 TYR A 32 9.008 -4.041 -3.533 1.00 0.00 H new ATOM 0 HD2 TYR A 32 11.350 -6.461 -6.145 1.00 0.00 H new ATOM 0 HE1 TYR A 32 6.966 -5.133 -4.353 1.00 0.00 H new ATOM 0 HE2 TYR A 32 9.309 -7.547 -6.971 1.00 0.00 H new ATOM 0 HH TYR A 32 7.108 -7.682 -6.849 1.00 0.00 H new