USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 186 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 2 THR OG1 : rot -29:sc= 0.0418 USER MOD Single : A 9 HIS : no HE2:sc= -0.904! C(o=-0.9!,f=-4.9!) USER MOD Single : A 12 THR OG1 : rot 115:sc= 1.25 USER MOD Single : A 13 GLN : amide:sc= -0.304 K(o=-0.3,f=-2.4!) USER MOD Single : A 14 ASN : amide:sc=-0.00334 K(o=-0.0033,f=-2.4!) USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= -0.87 (180deg=-1.02) USER MOD Single : A 21 ASN : amide:sc= -2.54! C(o=-2.5!,f=-11!) USER MOD Single : A 23 LYS NZ :NH3+ 170:sc= 1.23 (180deg=1.08) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -8.330 -8.496 -0.875 1.00 0.00 N ATOM 12 CA THR A 2 -8.600 -7.157 -1.306 1.00 0.00 C ATOM 13 C THR A 2 -7.563 -6.211 -0.803 1.00 0.00 C ATOM 14 O THR A 2 -7.890 -5.086 -0.398 1.00 0.00 O ATOM 15 CB THR A 2 -10.011 -6.704 -0.878 1.00 0.00 C ATOM 16 OG1 THR A 2 -10.139 -6.727 0.539 1.00 0.00 O ATOM 17 CG2 THR A 2 -11.054 -7.655 -1.487 1.00 0.00 C ATOM 0 HA THR A 2 -8.563 -7.149 -2.395 1.00 0.00 H new ATOM 0 HB THR A 2 -10.172 -5.685 -1.231 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.553 -7.419 0.909 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.053 -7.339 -1.187 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.977 -7.632 -2.574 1.00 0.00 H new ATOM 0 HG23 THR A 2 -10.873 -8.669 -1.132 1.00 0.00 H new ATOM 25 N CYS A 3 -6.218 -6.537 -0.907 1.00 0.00 N ATOM 26 CA CYS A 3 -5.260 -5.548 -0.587 1.00 0.00 C ATOM 27 C CYS A 3 -5.209 -4.557 -1.755 1.00 0.00 C ATOM 28 O CYS A 3 -4.396 -3.630 -1.767 1.00 0.00 O ATOM 29 CB CYS A 3 -3.880 -6.145 -0.124 1.00 0.00 C ATOM 30 SG CYS A 3 -3.031 -7.199 -1.329 1.00 0.00 S ATOM 0 H CYS A 3 -5.846 -7.441 -1.198 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.558 -4.994 0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.218 -5.319 0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.043 -6.724 0.785 1.00 0.00 H new ATOM 35 N GLU A 4 -6.200 -4.664 -2.764 1.00 0.00 N ATOM 36 CA GLU A 4 -6.468 -3.639 -3.729 1.00 0.00 C ATOM 37 C GLU A 4 -7.081 -2.445 -3.048 1.00 0.00 C ATOM 38 O GLU A 4 -7.180 -1.374 -3.654 1.00 0.00 O ATOM 39 CB GLU A 4 -7.497 -4.207 -4.757 1.00 0.00 C ATOM 40 CG GLU A 4 -7.974 -3.157 -5.803 1.00 0.00 C ATOM 41 CD GLU A 4 -6.869 -2.646 -6.687 1.00 0.00 C ATOM 42 OE1 GLU A 4 -5.587 -3.176 -6.614 1.00 0.00 O ATOM 43 OE2 GLU A 4 -7.110 -1.748 -7.499 1.00 0.00 O ATOM 0 H GLU A 4 -6.794 -5.486 -2.871 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.543 -3.338 -4.221 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.048 -5.051 -5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.363 -4.591 -4.218 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.750 -3.603 -6.426 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.429 -2.316 -5.280 1.00 0.00 H new ATOM 50 N ASP A 5 -7.512 -2.488 -1.739 1.00 0.00 N ATOM 51 CA ASP A 5 -8.015 -1.269 -1.174 1.00 0.00 C ATOM 52 C ASP A 5 -6.868 -0.627 -0.448 1.00 0.00 C ATOM 53 O ASP A 5 -6.988 0.438 0.169 1.00 0.00 O ATOM 54 CB ASP A 5 -9.188 -1.487 -0.196 1.00 0.00 C ATOM 55 CG ASP A 5 -9.738 -0.149 0.253 1.00 0.00 C ATOM 56 OD1 ASP A 5 -9.482 1.001 -0.501 1.00 0.00 O ATOM 57 OD2 ASP A 5 -10.442 -0.074 1.269 1.00 0.00 O ATOM 0 H ASP A 5 -7.508 -3.306 -1.129 1.00 0.00 H new ATOM 0 HA ASP A 5 -8.408 -0.644 -1.976 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.973 -2.069 -0.679 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -8.851 -2.060 0.668 1.00 0.00 H new ATOM 62 N CYS A 6 -5.638 -1.252 -0.480 1.00 0.00 N ATOM 63 CA CYS A 6 -4.560 -0.701 0.233 1.00 0.00 C ATOM 64 C CYS A 6 -3.539 0.045 -0.612 1.00 0.00 C ATOM 65 O CYS A 6 -2.662 0.673 -0.006 1.00 0.00 O ATOM 66 CB CYS A 6 -3.680 -1.824 0.744 1.00 0.00 C ATOM 67 SG CYS A 6 -4.418 -3.017 1.867 1.00 0.00 S ATOM 0 H CYS A 6 -5.431 -2.109 -0.992 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.047 -0.055 0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.296 -2.368 -0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.822 -1.376 1.246 1.00 0.00 H new ATOM 72 N PRO A 7 -3.443 -0.013 -2.036 1.00 0.00 N ATOM 73 CA PRO A 7 -2.238 0.260 -2.694 1.00 0.00 C ATOM 74 C PRO A 7 -2.090 1.723 -2.804 1.00 0.00 C ATOM 75 O PRO A 7 -1.054 2.221 -3.250 1.00 0.00 O ATOM 76 CB PRO A 7 -2.436 -0.404 -4.059 1.00 0.00 C ATOM 77 CG PRO A 7 -3.847 0.034 -4.327 1.00 0.00 C ATOM 78 CD PRO A 7 -4.476 -0.368 -2.963 1.00 0.00 C ATOM 0 HA PRO A 7 -1.341 -0.106 -2.194 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.733 -0.043 -4.809 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.331 -1.488 -4.020 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.927 1.102 -4.532 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.299 -0.487 -5.171 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.402 0.172 -2.767 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.712 -1.431 -2.921 1.00 0.00 H new ATOM 86 N GLU A 8 -3.102 2.522 -2.366 1.00 0.00 N ATOM 87 CA GLU A 8 -2.989 3.907 -2.454 1.00 0.00 C ATOM 88 C GLU A 8 -2.567 4.420 -1.137 1.00 0.00 C ATOM 89 O GLU A 8 -2.263 5.606 -0.998 1.00 0.00 O ATOM 90 CB GLU A 8 -4.377 4.497 -2.722 1.00 0.00 C ATOM 91 CG GLU A 8 -4.902 4.000 -4.072 1.00 0.00 C ATOM 92 CD GLU A 8 -6.326 4.431 -4.235 1.00 0.00 C ATOM 93 OE1 GLU A 8 -6.980 5.077 -3.191 1.00 0.00 O ATOM 94 OE2 GLU A 8 -6.925 4.198 -5.290 1.00 0.00 O ATOM 0 H GLU A 8 -3.975 2.184 -1.961 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.283 4.171 -3.241 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -5.064 4.209 -1.926 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -4.326 5.586 -2.720 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.293 4.401 -4.882 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.830 2.914 -4.126 1.00 0.00 H new ATOM 101 N HIS A 9 -2.573 3.585 -0.045 1.00 0.00 N ATOM 102 CA HIS A 9 -2.518 4.175 1.236 1.00 0.00 C ATOM 103 C HIS A 9 -1.105 4.431 1.655 1.00 0.00 C ATOM 104 O HIS A 9 -0.884 5.218 2.580 1.00 0.00 O ATOM 105 CB HIS A 9 -3.280 3.285 2.264 1.00 0.00 C ATOM 106 CG HIS A 9 -3.340 3.904 3.657 1.00 0.00 C ATOM 107 ND1 HIS A 9 -2.284 4.344 4.425 1.00 0.00 N ATOM 108 CD2 HIS A 9 -4.454 4.110 4.348 1.00 0.00 C ATOM 109 CE1 HIS A 9 -2.776 4.850 5.621 1.00 0.00 C ATOM 110 NE2 HIS A 9 -4.045 4.712 5.569 1.00 0.00 N ATOM 0 H HIS A 9 -2.614 2.566 -0.071 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.013 5.146 1.198 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.295 3.112 1.905 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.793 2.312 2.325 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -1.300 4.304 4.158 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -5.463 3.870 4.045 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -2.202 5.274 6.431 1.00 0.00 H new ATOM 119 N CYS A 10 -0.028 3.862 1.015 1.00 0.00 N ATOM 120 CA CYS A 10 1.267 4.280 1.436 1.00 0.00 C ATOM 121 C CYS A 10 1.687 5.353 0.498 1.00 0.00 C ATOM 122 O CYS A 10 2.773 5.936 0.623 1.00 0.00 O ATOM 123 CB CYS A 10 2.323 3.154 1.504 1.00 0.00 C ATOM 124 SG CYS A 10 3.902 3.870 2.075 1.00 0.00 S ATOM 0 H CYS A 10 -0.065 3.169 0.267 1.00 0.00 H new ATOM 0 HA CYS A 10 1.201 4.630 2.466 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.995 2.369 2.185 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.449 2.694 0.524 1.00 0.00 H new ATOM 129 N ALA A 11 0.794 5.741 -0.492 1.00 0.00 N ATOM 130 CA ALA A 11 1.094 6.853 -1.315 1.00 0.00 C ATOM 131 C ALA A 11 0.872 8.045 -0.497 1.00 0.00 C ATOM 132 O ALA A 11 1.338 9.137 -0.836 1.00 0.00 O ATOM 133 CB ALA A 11 0.171 6.907 -2.542 1.00 0.00 C ATOM 0 H ALA A 11 -0.094 5.280 -0.689 1.00 0.00 H new ATOM 0 HA ALA A 11 2.119 6.784 -1.679 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.428 7.772 -3.153 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.295 5.998 -3.131 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.865 6.989 -2.214 1.00 0.00 H new ATOM 139 N THR A 12 0.152 7.887 0.673 1.00 0.00 N ATOM 140 CA THR A 12 -0.043 8.940 1.557 1.00 0.00 C ATOM 141 C THR A 12 1.276 9.557 1.942 1.00 0.00 C ATOM 142 O THR A 12 1.341 10.758 2.217 1.00 0.00 O ATOM 143 CB THR A 12 -0.698 8.297 2.777 1.00 0.00 C ATOM 144 OG1 THR A 12 -1.921 7.663 2.373 1.00 0.00 O ATOM 145 CG2 THR A 12 -0.983 9.356 3.855 1.00 0.00 C ATOM 0 H THR A 12 -0.277 7.008 0.963 1.00 0.00 H new ATOM 0 HA THR A 12 -0.650 9.736 1.125 1.00 0.00 H new ATOM 0 HB THR A 12 -0.022 7.554 3.199 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.845 6.694 2.502 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.450 8.881 4.718 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.048 9.825 4.161 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.654 10.115 3.452 1.00 0.00 H new ATOM 153 N GLN A 13 2.434 8.770 1.999 1.00 0.00 N ATOM 154 CA GLN A 13 3.663 9.378 2.392 1.00 0.00 C ATOM 155 C GLN A 13 4.629 9.301 1.260 1.00 0.00 C ATOM 156 O GLN A 13 5.027 10.346 0.739 1.00 0.00 O ATOM 157 CB GLN A 13 4.237 8.552 3.569 1.00 0.00 C ATOM 158 CG GLN A 13 3.277 8.643 4.771 1.00 0.00 C ATOM 159 CD GLN A 13 3.229 10.067 5.280 1.00 0.00 C ATOM 160 OE1 GLN A 13 4.095 10.881 4.941 1.00 0.00 O ATOM 161 NE2 GLN A 13 2.205 10.474 6.129 1.00 0.00 N ATOM 0 H GLN A 13 2.483 7.775 1.780 1.00 0.00 H new ATOM 0 HA GLN A 13 3.501 10.418 2.675 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.366 7.512 3.270 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.222 8.928 3.846 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.279 8.318 4.477 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.609 7.974 5.565 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.485 9.810 6.415 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.174 11.436 6.466 1.00 0.00 H new ATOM 170 N ASN A 14 5.125 8.093 0.801 1.00 0.00 N ATOM 171 CA ASN A 14 6.205 8.133 -0.134 1.00 0.00 C ATOM 172 C ASN A 14 5.882 7.382 -1.356 1.00 0.00 C ATOM 173 O ASN A 14 6.635 7.452 -2.339 1.00 0.00 O ATOM 174 CB ASN A 14 7.404 7.294 0.403 1.00 0.00 C ATOM 175 CG ASN A 14 8.010 7.778 1.682 1.00 0.00 C ATOM 176 OD1 ASN A 14 7.584 8.790 2.248 1.00 0.00 O ATOM 177 ND2 ASN A 14 9.073 7.051 2.241 1.00 0.00 N ATOM 0 H ASN A 14 4.791 7.167 1.068 1.00 0.00 H new ATOM 0 HA ASN A 14 6.408 9.191 -0.299 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.070 6.266 0.546 1.00 0.00 H new ATOM 0 HB3 ASN A 14 8.181 7.273 -0.361 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.496 7.358 3.117 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.422 6.216 1.771 1.00 0.00 H new ATOM 184 N ALA A 15 4.877 6.470 -1.325 1.00 0.00 N ATOM 185 CA ALA A 15 5.060 5.292 -2.042 1.00 0.00 C ATOM 186 C ALA A 15 3.849 4.833 -2.755 1.00 0.00 C ATOM 187 O ALA A 15 3.025 5.654 -3.165 1.00 0.00 O ATOM 188 CB ALA A 15 5.455 4.266 -0.994 1.00 0.00 C ATOM 0 H ALA A 15 3.994 6.564 -0.824 1.00 0.00 H new ATOM 0 HA ALA A 15 5.806 5.442 -2.823 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.620 3.301 -1.473 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.371 4.586 -0.498 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.657 4.173 -0.257 1.00 0.00 H new ATOM 194 N ARG A 16 3.635 3.484 -2.943 1.00 0.00 N ATOM 195 CA ARG A 16 2.409 3.026 -3.421 1.00 0.00 C ATOM 196 C ARG A 16 2.184 1.856 -2.512 1.00 0.00 C ATOM 197 O ARG A 16 2.834 1.902 -1.459 1.00 0.00 O ATOM 198 CB ARG A 16 2.461 2.748 -4.935 1.00 0.00 C ATOM 199 CG ARG A 16 1.066 2.488 -5.494 1.00 0.00 C ATOM 200 CD ARG A 16 1.173 2.322 -7.013 1.00 0.00 C ATOM 201 NE ARG A 16 -0.114 2.562 -7.603 1.00 0.00 N ATOM 202 CZ ARG A 16 -0.453 2.032 -8.867 1.00 0.00 C ATOM 203 NH1 ARG A 16 0.437 1.179 -9.563 1.00 0.00 N ATOM 204 NH2 ARG A 16 -1.691 2.371 -9.448 1.00 0.00 N ATOM 0 H ARG A 16 4.324 2.756 -2.755 1.00 0.00 H new ATOM 0 HA ARG A 16 1.570 3.721 -3.384 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.909 3.598 -5.449 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.100 1.886 -5.128 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.639 1.592 -5.044 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.400 3.315 -5.250 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.908 3.019 -7.417 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.518 1.318 -7.258 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.797 3.127 -7.099 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.339 0.939 -9.152 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.176 0.805 -10.475 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.332 2.993 -8.956 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -1.946 1.994 -10.361 1.00 0.00 H new ATOM 218 N ALA A 17 1.389 0.717 -2.723 1.00 0.00 N ATOM 219 CA ALA A 17 1.371 -0.209 -1.622 1.00 0.00 C ATOM 220 C ALA A 17 0.943 -1.640 -1.884 1.00 0.00 C ATOM 221 O ALA A 17 0.413 -1.964 -2.953 1.00 0.00 O ATOM 222 CB ALA A 17 0.477 0.376 -0.494 1.00 0.00 C ATOM 0 H ALA A 17 0.840 0.485 -3.550 1.00 0.00 H new ATOM 0 HA ALA A 17 2.424 -0.304 -1.358 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.454 -0.316 0.348 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.884 1.333 -0.166 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.535 0.522 -0.871 1.00 0.00 H new ATOM 228 N LYS A 18 1.234 -2.570 -0.842 1.00 0.00 N ATOM 229 CA LYS A 18 1.112 -4.006 -0.845 1.00 0.00 C ATOM 230 C LYS A 18 1.508 -4.354 0.573 1.00 0.00 C ATOM 231 O LYS A 18 2.376 -3.635 1.067 1.00 0.00 O ATOM 232 CB LYS A 18 2.269 -4.631 -1.710 1.00 0.00 C ATOM 233 CG LYS A 18 2.110 -4.428 -3.220 1.00 0.00 C ATOM 234 CD LYS A 18 1.112 -5.421 -3.840 1.00 0.00 C ATOM 235 CE LYS A 18 1.855 -6.710 -4.312 1.00 0.00 C ATOM 236 NZ LYS A 18 2.603 -7.367 -3.226 1.00 0.00 N ATOM 0 H LYS A 18 1.581 -2.237 0.058 1.00 0.00 H new ATOM 0 HA LYS A 18 0.136 -4.339 -1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.217 -4.196 -1.395 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.324 -5.700 -1.503 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.774 -3.409 -3.414 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.080 -4.541 -3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.346 -5.681 -3.110 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.603 -4.956 -4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.130 -7.412 -4.724 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.543 -6.453 -5.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.935 -8.299 -3.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.420 -6.780 -2.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.983 -7.486 -2.400 1.00 0.00 H new ATOM 250 N CYS A 19 1.029 -5.396 1.415 1.00 0.00 N ATOM 251 CA CYS A 19 -0.064 -6.304 1.205 1.00 0.00 C ATOM 252 C CYS A 19 0.110 -7.090 2.487 1.00 0.00 C ATOM 253 O CYS A 19 0.482 -8.263 2.446 1.00 0.00 O ATOM 254 CB CYS A 19 0.037 -7.154 -0.102 1.00 0.00 C ATOM 255 SG CYS A 19 -1.407 -8.227 -0.426 1.00 0.00 S ATOM 0 H CYS A 19 1.482 -5.577 2.311 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.044 -5.855 1.042 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.170 -6.480 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.930 -7.776 -0.047 1.00 0.00 H new ATOM 260 N ASP A 20 0.067 -6.377 3.711 1.00 0.00 N ATOM 261 CA ASP A 20 0.680 -6.879 4.953 1.00 0.00 C ATOM 262 C ASP A 20 -0.160 -8.016 5.503 1.00 0.00 C ATOM 263 O ASP A 20 -0.732 -8.745 4.691 1.00 0.00 O ATOM 264 CB ASP A 20 0.891 -5.687 5.932 1.00 0.00 C ATOM 265 CG ASP A 20 1.549 -5.972 7.261 1.00 0.00 C ATOM 266 OD1 ASP A 20 2.135 -7.195 7.526 1.00 0.00 O ATOM 267 OD2 ASP A 20 1.534 -5.097 8.146 1.00 0.00 O ATOM 0 H ASP A 20 -0.390 -5.471 3.815 1.00 0.00 H new ATOM 0 HA ASP A 20 1.669 -7.302 4.777 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.488 -4.934 5.418 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.083 -5.241 6.130 1.00 0.00 H new ATOM 272 N ASN A 21 -0.300 -8.305 6.894 1.00 0.00 N ATOM 273 CA ASN A 21 -0.991 -9.498 7.272 1.00 0.00 C ATOM 274 C ASN A 21 -2.366 -9.393 6.764 1.00 0.00 C ATOM 275 O ASN A 21 -2.930 -10.416 6.363 1.00 0.00 O ATOM 276 CB ASN A 21 -1.035 -9.752 8.794 1.00 0.00 C ATOM 277 CG ASN A 21 -1.709 -8.627 9.550 1.00 0.00 C ATOM 278 OD1 ASN A 21 -1.743 -7.474 9.084 1.00 0.00 O ATOM 279 ND2 ASN A 21 -2.301 -8.904 10.789 1.00 0.00 N ATOM 0 H ASN A 21 0.053 -7.731 7.660 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.445 -10.340 6.845 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.565 -10.685 8.988 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.019 -9.879 9.168 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.762 -8.159 11.312 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.271 -9.850 11.168 1.00 0.00 H new ATOM 286 N ASP A 22 -2.959 -8.130 6.642 1.00 0.00 N ATOM 287 CA ASP A 22 -4.103 -7.966 5.813 1.00 0.00 C ATOM 288 C ASP A 22 -4.429 -6.492 5.743 1.00 0.00 C ATOM 289 O ASP A 22 -5.578 -6.087 5.547 1.00 0.00 O ATOM 290 CB ASP A 22 -5.313 -8.844 6.221 1.00 0.00 C ATOM 291 CG ASP A 22 -6.347 -8.821 5.128 1.00 0.00 C ATOM 292 OD1 ASP A 22 -6.019 -8.302 3.869 1.00 0.00 O ATOM 293 OD2 ASP A 22 -7.471 -9.301 5.328 1.00 0.00 O ATOM 0 H ASP A 22 -2.634 -7.284 7.110 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.863 -8.332 4.815 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.987 -9.868 6.405 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -5.745 -8.475 7.151 1.00 0.00 H new ATOM 298 N LYS A 23 -3.397 -5.578 5.948 1.00 0.00 N ATOM 299 CA LYS A 23 -3.620 -4.154 5.911 1.00 0.00 C ATOM 300 C LYS A 23 -2.283 -3.584 5.516 1.00 0.00 C ATOM 301 O LYS A 23 -1.279 -4.028 6.057 1.00 0.00 O ATOM 302 CB LYS A 23 -4.161 -3.752 7.348 1.00 0.00 C ATOM 303 CG LYS A 23 -3.402 -4.325 8.613 1.00 0.00 C ATOM 304 CD LYS A 23 -1.945 -3.893 8.824 1.00 0.00 C ATOM 305 CE LYS A 23 -1.416 -4.593 10.085 1.00 0.00 C ATOM 306 NZ LYS A 23 0.021 -4.362 10.210 1.00 0.00 N ATOM 0 H LYS A 23 -2.431 -5.846 6.135 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.361 -3.778 5.205 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.151 -2.664 7.417 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.203 -4.066 7.413 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.968 -4.042 9.501 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.424 -5.413 8.554 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.340 -4.161 7.958 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.881 -2.811 8.935 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.933 -4.214 10.967 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.619 -5.663 10.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.345 -4.688 11.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.523 -4.887 9.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.219 -3.346 10.111 1.00 0.00 H new ATOM 320 N CYS A 24 -2.138 -2.751 4.413 1.00 0.00 N ATOM 321 CA CYS A 24 -0.946 -2.872 3.630 1.00 0.00 C ATOM 322 C CYS A 24 0.000 -1.707 3.659 1.00 0.00 C ATOM 323 O CYS A 24 -0.340 -0.665 4.230 1.00 0.00 O ATOM 324 CB CYS A 24 -1.434 -2.988 2.224 1.00 0.00 C ATOM 325 SG CYS A 24 -2.765 -4.204 2.219 1.00 0.00 S ATOM 0 H CYS A 24 -2.810 -2.050 4.102 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.379 -3.711 4.032 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.792 -2.025 1.860 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.627 -3.299 1.561 1.00 0.00 H new ATOM 330 N VAL A 25 1.280 -1.797 3.026 1.00 0.00 N ATOM 331 CA VAL A 25 2.201 -0.713 3.138 1.00 0.00 C ATOM 332 C VAL A 25 3.097 -0.673 1.866 1.00 0.00 C ATOM 333 O VAL A 25 2.585 -1.017 0.821 1.00 0.00 O ATOM 334 CB VAL A 25 2.931 -0.790 4.499 1.00 0.00 C ATOM 335 CG1 VAL A 25 3.769 -2.077 4.569 1.00 0.00 C ATOM 336 CG2 VAL A 25 3.826 0.433 4.740 1.00 0.00 C ATOM 0 H VAL A 25 1.608 -2.594 2.481 1.00 0.00 H new ATOM 0 HA VAL A 25 1.703 0.257 3.157 1.00 0.00 H new ATOM 0 HB VAL A 25 2.173 -0.801 5.282 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.281 -2.126 5.530 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.116 -2.943 4.461 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.505 -2.076 3.765 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.320 0.338 5.707 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.578 0.494 3.953 1.00 0.00 H new ATOM 0 HG23 VAL A 25 3.217 1.337 4.731 1.00 0.00 H new ATOM 346 N CYS A 26 4.384 -0.157 1.794 1.00 0.00 N ATOM 347 CA CYS A 26 4.790 0.604 0.617 1.00 0.00 C ATOM 348 C CYS A 26 5.317 -0.128 -0.630 1.00 0.00 C ATOM 349 O CYS A 26 5.798 -1.264 -0.566 1.00 0.00 O ATOM 350 CB CYS A 26 5.932 1.483 1.108 1.00 0.00 C ATOM 351 SG CYS A 26 5.377 2.455 2.537 1.00 0.00 S ATOM 0 H CYS A 26 5.099 -0.264 2.514 1.00 0.00 H new ATOM 0 HA CYS A 26 3.875 1.076 0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.787 0.866 1.384 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.263 2.147 0.310 1.00 0.00 H new ATOM 356 N GLU A 27 5.288 0.604 -1.866 1.00 0.00 N ATOM 357 CA GLU A 27 6.036 0.238 -3.075 1.00 0.00 C ATOM 358 C GLU A 27 6.658 1.530 -3.521 1.00 0.00 C ATOM 359 O GLU A 27 6.201 2.551 -3.030 1.00 0.00 O ATOM 360 CB GLU A 27 5.095 -0.145 -4.238 1.00 0.00 C ATOM 361 CG GLU A 27 4.383 -1.466 -4.019 1.00 0.00 C ATOM 362 CD GLU A 27 3.574 -1.736 -5.257 1.00 0.00 C ATOM 363 OE1 GLU A 27 3.376 -0.725 -6.188 1.00 0.00 O ATOM 364 OE2 GLU A 27 3.095 -2.856 -5.460 1.00 0.00 O ATOM 0 H GLU A 27 4.730 1.449 -1.986 1.00 0.00 H new ATOM 0 HA GLU A 27 6.712 -0.589 -2.858 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.353 0.643 -4.371 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.672 -0.199 -5.161 1.00 0.00 H new ATOM 0 HG2 GLU A 27 5.101 -2.267 -3.844 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.740 -1.417 -3.140 1.00 0.00 H new ATOM 371 N PRO A 28 7.688 1.680 -4.457 1.00 0.00 N ATOM 372 CA PRO A 28 8.186 2.968 -4.777 1.00 0.00 C ATOM 373 C PRO A 28 7.264 3.616 -5.772 1.00 0.00 C ATOM 374 O PRO A 28 6.359 2.967 -6.308 1.00 0.00 O ATOM 375 CB PRO A 28 9.540 2.626 -5.410 1.00 0.00 C ATOM 376 CG PRO A 28 9.119 1.448 -6.275 1.00 0.00 C ATOM 377 CD PRO A 28 8.338 0.616 -5.206 1.00 0.00 C ATOM 0 HA PRO A 28 8.267 3.660 -3.939 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.950 3.450 -5.994 1.00 0.00 H new ATOM 0 HB3 PRO A 28 10.293 2.355 -4.670 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.492 1.747 -7.115 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.969 0.906 -6.689 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.621 -0.069 -5.658 1.00 0.00 H new ATOM 0 HD3 PRO A 28 9.002 0.017 -4.582 1.00 0.00 H new ATOM 385 N LYS A 29 7.412 4.964 -6.029 1.00 0.00 N ATOM 386 CA LYS A 29 6.485 5.666 -6.863 1.00 0.00 C ATOM 387 C LYS A 29 6.825 5.396 -8.297 1.00 0.00 C ATOM 388 O LYS A 29 6.133 4.621 -8.962 1.00 0.00 O ATOM 389 CB LYS A 29 6.648 7.171 -6.541 1.00 0.00 C ATOM 390 CG LYS A 29 8.093 7.615 -6.877 1.00 0.00 C ATOM 391 CD LYS A 29 8.450 8.929 -6.150 1.00 0.00 C ATOM 392 CE LYS A 29 7.486 10.071 -6.498 1.00 0.00 C ATOM 393 NZ LYS A 29 7.892 11.253 -5.726 1.00 0.00 N ATOM 0 H LYS A 29 8.167 5.539 -5.656 1.00 0.00 H new ATOM 0 HA LYS A 29 5.457 5.349 -6.689 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.932 7.757 -7.117 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.435 7.354 -5.488 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.794 6.833 -6.587 1.00 0.00 H new ATOM 0 HG3 LYS A 29 8.194 7.752 -7.954 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.436 8.761 -5.073 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.466 9.222 -6.413 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.516 10.284 -7.567 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.460 9.792 -6.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.254 12.045 -5.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.843 11.037 -4.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.866 11.514 -5.978 1.00 0.00 H new