USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot -84:sc= 0.587 USER MOD Set 1.2: A 30 CYS SG : rot 50:sc= -1.67 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -0.506 USER MOD Single : A 11 THR OG1 : rot 87:sc= 1.22 USER MOD Single : A 13 HIS : no HD1:sc= -1.87! C(o=-1.9!,f=-6.1!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -3.39 K(o=-3.4,f=-6.3!) USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.764 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.023) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 -0.091 2.983 -5.185 1.00 10.00 N ATOM 31 CA ALA A 3 0.333 2.984 -6.588 1.00 10.00 C ATOM 32 C ALA A 3 -0.699 3.689 -7.439 1.00 10.00 C ATOM 33 O ALA A 3 -0.781 4.908 -7.395 1.00 10.00 O ATOM 34 CB ALA A 3 0.596 1.538 -7.029 1.00 10.00 C ATOM 0 HA ALA A 3 1.263 3.538 -6.712 1.00 10.00 H new ATOM 0 HB1 ALA A 3 0.912 1.528 -8.072 1.00 10.00 H new ATOM 0 HB2 ALA A 3 1.380 1.105 -6.408 1.00 10.00 H new ATOM 0 HB3 ALA A 3 -0.317 0.953 -6.921 1.00 10.00 H new ATOM 40 N GLN A 4 -1.613 2.930 -8.046 1.00 10.00 N ATOM 41 CA GLN A 4 -2.712 3.479 -8.829 1.00 10.00 C ATOM 42 C GLN A 4 -3.551 4.503 -8.052 1.00 10.00 C ATOM 43 O GLN A 4 -4.160 5.393 -8.630 1.00 10.00 O ATOM 44 CB GLN A 4 -3.609 2.335 -9.320 1.00 10.00 C ATOM 45 CG GLN A 4 -3.014 1.651 -10.556 1.00 10.00 C ATOM 46 CD GLN A 4 -4.091 0.946 -11.368 1.00 10.00 C ATOM 47 OE1 GLN A 4 -4.738 0.012 -10.929 1.00 10.00 O ATOM 48 NE2 GLN A 4 -4.324 1.393 -12.581 1.00 10.00 N ATOM 0 H GLN A 4 -1.608 1.911 -8.005 1.00 10.00 H new ATOM 0 HA GLN A 4 -2.272 4.010 -9.673 1.00 10.00 H new ATOM 0 HB2 GLN A 4 -3.737 1.603 -8.523 1.00 10.00 H new ATOM 0 HB3 GLN A 4 -4.599 2.723 -9.558 1.00 10.00 H new ATOM 0 HG2 GLN A 4 -2.512 2.392 -11.178 1.00 10.00 H new ATOM 0 HG3 GLN A 4 -2.258 0.930 -10.247 1.00 10.00 H new ATOM 0 HE21 GLN A 4 -3.783 2.175 -12.949 1.00 10.00 H new ATOM 0 HE22 GLN A 4 -5.046 0.958 -13.155 1.00 10.00 H new ATOM 57 N PHE A 5 -3.551 4.391 -6.725 1.00 10.00 N ATOM 58 CA PHE A 5 -4.190 5.316 -5.805 1.00 10.00 C ATOM 59 C PHE A 5 -3.236 6.430 -5.393 1.00 10.00 C ATOM 60 O PHE A 5 -3.626 7.582 -5.401 1.00 10.00 O ATOM 61 CB PHE A 5 -4.541 4.517 -4.565 1.00 10.00 C ATOM 62 CG PHE A 5 -5.447 5.279 -3.642 1.00 10.00 C ATOM 63 CD1 PHE A 5 -4.920 6.157 -2.674 1.00 10.00 C ATOM 64 CD2 PHE A 5 -6.832 5.116 -3.778 1.00 10.00 C ATOM 65 CE1 PHE A 5 -5.791 6.865 -1.830 1.00 10.00 C ATOM 66 CE2 PHE A 5 -7.691 5.795 -2.905 1.00 10.00 C ATOM 67 CZ PHE A 5 -7.178 6.690 -1.953 1.00 10.00 C ATOM 0 H PHE A 5 -3.085 3.620 -6.247 1.00 10.00 H new ATOM 0 HA PHE A 5 -5.061 5.767 -6.280 1.00 10.00 H new ATOM 0 HB2 PHE A 5 -5.024 3.585 -4.859 1.00 10.00 H new ATOM 0 HB3 PHE A 5 -3.627 4.249 -4.036 1.00 10.00 H new ATOM 0 HD1 PHE A 5 -3.852 6.285 -2.582 1.00 10.00 H new ATOM 0 HD2 PHE A 5 -7.233 4.473 -4.548 1.00 10.00 H new ATOM 0 HE1 PHE A 5 -5.394 7.542 -1.088 1.00 10.00 H new ATOM 0 HE2 PHE A 5 -8.756 5.629 -2.965 1.00 10.00 H new ATOM 0 HZ PHE A 5 -7.851 7.244 -1.315 1.00 10.00 H new ATOM 77 N LYS A 6 -1.976 6.117 -5.059 1.00 10.00 N ATOM 78 CA LYS A 6 -0.978 7.136 -4.709 1.00 10.00 C ATOM 79 C LYS A 6 -0.760 8.120 -5.838 1.00 10.00 C ATOM 80 O LYS A 6 -0.518 9.285 -5.579 1.00 10.00 O ATOM 81 CB LYS A 6 0.343 6.479 -4.306 1.00 10.00 C ATOM 82 CG LYS A 6 1.112 7.319 -3.266 1.00 10.00 C ATOM 83 CD LYS A 6 2.155 8.215 -3.931 1.00 10.00 C ATOM 84 CE LYS A 6 3.194 8.680 -2.910 1.00 10.00 C ATOM 85 NZ LYS A 6 4.470 7.952 -3.098 1.00 10.00 N ATOM 0 H LYS A 6 -1.623 5.161 -5.024 1.00 10.00 H new ATOM 0 HA LYS A 6 -1.366 7.695 -3.857 1.00 10.00 H new ATOM 0 HB2 LYS A 6 0.145 5.488 -3.897 1.00 10.00 H new ATOM 0 HB3 LYS A 6 0.964 6.341 -5.191 1.00 10.00 H new ATOM 0 HG2 LYS A 6 0.410 7.933 -2.702 1.00 10.00 H new ATOM 0 HG3 LYS A 6 1.602 6.657 -2.552 1.00 10.00 H new ATOM 0 HD2 LYS A 6 2.648 7.672 -4.738 1.00 10.00 H new ATOM 0 HD3 LYS A 6 1.666 9.080 -4.380 1.00 10.00 H new ATOM 0 HE2 LYS A 6 3.361 9.752 -3.016 1.00 10.00 H new ATOM 0 HE3 LYS A 6 2.819 8.514 -1.900 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 5.164 8.280 -2.396 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 4.309 6.932 -2.975 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 4.834 8.132 -4.055 1.00 10.00 H new ATOM 99 N GLU A 7 -0.935 7.671 -7.070 1.00 10.00 N ATOM 100 CA GLU A 7 -0.872 8.521 -8.235 1.00 10.00 C ATOM 101 C GLU A 7 -2.120 9.355 -8.368 1.00 10.00 C ATOM 102 O GLU A 7 -1.994 10.519 -8.706 1.00 10.00 O ATOM 103 CB GLU A 7 -0.647 7.699 -9.507 1.00 10.00 C ATOM 104 CG GLU A 7 0.826 7.755 -9.926 1.00 10.00 C ATOM 105 CD GLU A 7 1.248 6.421 -10.542 1.00 10.00 C ATOM 106 OE1 GLU A 7 0.951 6.215 -11.739 1.00 10.00 O ATOM 107 OE2 GLU A 7 1.815 5.596 -9.788 1.00 10.00 O ATOM 0 H GLU A 7 -1.127 6.693 -7.286 1.00 10.00 H new ATOM 0 HA GLU A 7 -0.023 9.191 -8.104 1.00 10.00 H new ATOM 0 HB2 GLU A 7 -0.944 6.664 -9.336 1.00 10.00 H new ATOM 0 HB3 GLU A 7 -1.275 8.082 -10.311 1.00 10.00 H new ATOM 0 HG2 GLU A 7 0.977 8.560 -10.645 1.00 10.00 H new ATOM 0 HG3 GLU A 7 1.450 7.979 -9.061 1.00 10.00 H new ATOM 114 N CYS A 8 -3.299 8.821 -8.053 1.00 10.00 N ATOM 115 CA CYS A 8 -4.528 9.593 -8.079 1.00 10.00 C ATOM 116 C CYS A 8 -4.529 10.595 -6.951 1.00 10.00 C ATOM 117 O CYS A 8 -4.838 11.726 -7.201 1.00 10.00 O ATOM 118 CB CYS A 8 -5.728 8.665 -7.943 1.00 10.00 C ATOM 119 SG CYS A 8 -7.191 9.071 -8.935 1.00 10.00 S ATOM 0 H CYS A 8 -3.423 7.847 -7.775 1.00 10.00 H new ATOM 0 HA CYS A 8 -4.593 10.123 -9.029 1.00 10.00 H new ATOM 0 HB2 CYS A 8 -5.409 7.656 -8.205 1.00 10.00 H new ATOM 0 HB3 CYS A 8 -6.024 8.643 -6.894 1.00 10.00 H new ATOM 124 N TYR A 9 -4.124 10.247 -5.742 1.00 10.00 N ATOM 125 CA TYR A 9 -4.049 11.151 -4.607 1.00 10.00 C ATOM 126 C TYR A 9 -3.081 12.295 -4.862 1.00 10.00 C ATOM 127 O TYR A 9 -3.448 13.455 -4.707 1.00 10.00 O ATOM 128 CB TYR A 9 -3.576 10.330 -3.410 1.00 10.00 C ATOM 129 CG TYR A 9 -3.831 10.988 -2.085 1.00 10.00 C ATOM 130 CD1 TYR A 9 -2.990 12.019 -1.624 1.00 10.00 C ATOM 131 CD2 TYR A 9 -4.901 10.536 -1.298 1.00 10.00 C ATOM 132 CE1 TYR A 9 -3.219 12.593 -0.362 1.00 10.00 C ATOM 133 CE2 TYR A 9 -5.109 11.101 -0.034 1.00 10.00 C ATOM 134 CZ TYR A 9 -4.282 12.125 0.439 1.00 10.00 C ATOM 135 OH TYR A 9 -4.495 12.611 1.684 1.00 10.00 O ATOM 0 H TYR A 9 -3.829 9.297 -5.516 1.00 10.00 H new ATOM 0 HA TYR A 9 -5.027 11.596 -4.427 1.00 10.00 H new ATOM 0 HB2 TYR A 9 -4.075 9.361 -3.426 1.00 10.00 H new ATOM 0 HB3 TYR A 9 -2.507 10.140 -3.511 1.00 10.00 H new ATOM 0 HD1 TYR A 9 -2.172 12.367 -2.238 1.00 10.00 H new ATOM 0 HD2 TYR A 9 -5.557 9.760 -1.664 1.00 10.00 H new ATOM 0 HE1 TYR A 9 -2.583 13.390 -0.006 1.00 10.00 H new ATOM 0 HE2 TYR A 9 -5.919 10.741 0.584 1.00 10.00 H new ATOM 0 HH TYR A 9 -5.274 12.167 2.080 1.00 10.00 H new ATOM 145 N ASP A 10 -1.852 11.971 -5.276 1.00 10.00 N ATOM 146 CA ASP A 10 -0.815 12.968 -5.553 1.00 10.00 C ATOM 147 C ASP A 10 -1.252 13.885 -6.696 1.00 10.00 C ATOM 148 O ASP A 10 -1.280 15.114 -6.593 1.00 10.00 O ATOM 149 CB ASP A 10 0.499 12.256 -5.932 1.00 10.00 C ATOM 150 CG ASP A 10 1.746 13.075 -5.622 1.00 10.00 C ATOM 151 OD1 ASP A 10 1.731 13.773 -4.583 1.00 10.00 O ATOM 152 OD2 ASP A 10 2.704 12.990 -6.421 1.00 10.00 O ATOM 0 H ASP A 10 -1.549 11.009 -5.428 1.00 10.00 H new ATOM 0 HA ASP A 10 -0.658 13.571 -4.659 1.00 10.00 H new ATOM 0 HB2 ASP A 10 0.556 11.307 -5.399 1.00 10.00 H new ATOM 0 HB3 ASP A 10 0.483 12.023 -6.997 1.00 10.00 H new ATOM 157 N THR A 11 -1.643 13.257 -7.804 1.00 10.00 N ATOM 158 CA THR A 11 -2.075 13.942 -9.020 1.00 10.00 C ATOM 159 C THR A 11 -3.343 14.737 -8.768 1.00 10.00 C ATOM 160 O THR A 11 -3.394 15.909 -9.135 1.00 10.00 O ATOM 161 CB THR A 11 -2.282 12.953 -10.165 1.00 10.00 C ATOM 162 OG1 THR A 11 -1.061 12.290 -10.385 1.00 10.00 O ATOM 163 CG2 THR A 11 -2.617 13.588 -11.495 1.00 10.00 C ATOM 0 H THR A 11 -1.669 12.240 -7.882 1.00 10.00 H new ATOM 0 HA THR A 11 -1.285 14.635 -9.311 1.00 10.00 H new ATOM 0 HB THR A 11 -3.114 12.318 -9.860 1.00 10.00 H new ATOM 0 HG1 THR A 11 -1.000 11.511 -9.793 1.00 10.00 H new ATOM 0 HG21 THR A 11 -2.746 12.810 -12.247 1.00 10.00 H new ATOM 0 HG22 THR A 11 -3.540 14.160 -11.403 1.00 10.00 H new ATOM 0 HG23 THR A 11 -1.807 14.252 -11.795 1.00 10.00 H new ATOM 171 N CYS A 12 -4.325 14.145 -8.084 1.00 10.00 N ATOM 172 CA CYS A 12 -5.554 14.806 -7.663 1.00 10.00 C ATOM 173 C CYS A 12 -5.176 16.018 -6.845 1.00 10.00 C ATOM 174 O CYS A 12 -5.613 17.106 -7.176 1.00 10.00 O ATOM 175 CB CYS A 12 -6.505 13.881 -6.888 1.00 10.00 C ATOM 176 SG CYS A 12 -8.120 14.577 -6.494 1.00 10.00 S ATOM 0 H CYS A 12 -4.282 13.166 -7.802 1.00 10.00 H new ATOM 0 HA CYS A 12 -6.111 15.103 -8.552 1.00 10.00 H new ATOM 0 HB2 CYS A 12 -6.654 12.972 -7.471 1.00 10.00 H new ATOM 0 HB3 CYS A 12 -6.019 13.587 -5.958 1.00 10.00 H new ATOM 0 HG CYS A 12 -8.036 15.279 -5.403 1.00 10.00 H new ATOM 181 N HIS A 13 -4.259 15.886 -5.874 1.00 10.00 N ATOM 182 CA HIS A 13 -3.773 16.999 -5.066 1.00 10.00 C ATOM 183 C HIS A 13 -3.280 18.148 -5.919 1.00 10.00 C ATOM 184 O HIS A 13 -3.491 19.288 -5.542 1.00 10.00 O ATOM 185 CB HIS A 13 -2.658 16.561 -4.130 1.00 10.00 C ATOM 186 CG HIS A 13 -2.608 17.384 -2.889 1.00 10.00 C ATOM 187 ND1 HIS A 13 -1.714 18.404 -2.665 1.00 10.00 N ATOM 188 CD2 HIS A 13 -3.389 17.213 -1.782 1.00 10.00 C ATOM 189 CE1 HIS A 13 -1.934 18.844 -1.423 1.00 10.00 C ATOM 190 NE2 HIS A 13 -2.942 18.137 -0.866 1.00 10.00 N ATOM 0 H HIS A 13 -3.834 14.991 -5.631 1.00 10.00 H new ATOM 0 HA HIS A 13 -4.624 17.341 -4.478 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -2.800 15.514 -3.864 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -1.702 16.631 -4.649 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -4.191 16.501 -1.653 1.00 10.00 H new ATOM 0 HE1 HIS A 13 -1.390 19.642 -0.939 1.00 10.00 H new ATOM 0 HE2 HIS A 13 -3.310 18.267 0.076 1.00 10.00 H new ATOM 199 N LYS A 14 -2.606 17.871 -7.031 1.00 10.00 N ATOM 200 CA LYS A 14 -2.193 18.887 -7.998 1.00 10.00 C ATOM 201 C LYS A 14 -3.363 19.739 -8.481 1.00 10.00 C ATOM 202 O LYS A 14 -3.409 20.917 -8.143 1.00 10.00 O ATOM 203 CB LYS A 14 -1.452 18.213 -9.155 1.00 10.00 C ATOM 204 CG LYS A 14 -0.277 19.074 -9.611 1.00 10.00 C ATOM 205 CD LYS A 14 0.841 18.161 -10.110 1.00 10.00 C ATOM 206 CE LYS A 14 1.842 18.964 -10.938 1.00 10.00 C ATOM 207 NZ LYS A 14 2.397 18.127 -12.029 1.00 10.00 N ATOM 0 H LYS A 14 -2.327 16.925 -7.290 1.00 10.00 H new ATOM 0 HA LYS A 14 -1.513 19.581 -7.503 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -1.092 17.233 -8.842 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -2.136 18.051 -9.988 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -0.592 19.752 -10.404 1.00 10.00 H new ATOM 0 HG3 LYS A 14 0.080 19.691 -8.787 1.00 10.00 H new ATOM 0 HD2 LYS A 14 1.347 17.696 -9.264 1.00 10.00 H new ATOM 0 HD3 LYS A 14 0.422 17.355 -10.713 1.00 10.00 H new ATOM 0 HE2 LYS A 14 1.354 19.844 -11.358 1.00 10.00 H new ATOM 0 HE3 LYS A 14 2.649 19.322 -10.299 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 3.076 18.686 -12.584 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 2.880 17.301 -11.621 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 1.625 17.807 -12.648 1.00 10.00 H new ATOM 221 N GLU A 15 -4.313 19.138 -9.193 1.00 10.00 N ATOM 222 CA GLU A 15 -5.556 19.814 -9.600 1.00 10.00 C ATOM 223 C GLU A 15 -6.433 20.216 -8.389 1.00 10.00 C ATOM 224 O GLU A 15 -7.384 20.978 -8.488 1.00 10.00 O ATOM 225 CB GLU A 15 -6.346 18.906 -10.556 1.00 10.00 C ATOM 226 CG GLU A 15 -7.349 19.723 -11.382 1.00 10.00 C ATOM 227 CD GLU A 15 -8.228 18.824 -12.255 1.00 10.00 C ATOM 228 OE1 GLU A 15 -7.733 18.422 -13.335 1.00 10.00 O ATOM 229 OE2 GLU A 15 -9.379 18.549 -11.844 1.00 10.00 O ATOM 0 H GLU A 15 -4.249 18.170 -9.507 1.00 10.00 H new ATOM 0 HA GLU A 15 -5.280 20.737 -10.110 1.00 10.00 H new ATOM 0 HB2 GLU A 15 -5.658 18.386 -11.222 1.00 10.00 H new ATOM 0 HB3 GLU A 15 -6.875 18.143 -9.985 1.00 10.00 H new ATOM 0 HG2 GLU A 15 -7.979 20.309 -10.713 1.00 10.00 H new ATOM 0 HG3 GLU A 15 -6.810 20.429 -12.014 1.00 10.00 H new ATOM 236 N CYS A 16 -6.104 19.739 -7.191 1.00 10.00 N ATOM 237 CA CYS A 16 -6.819 20.050 -5.975 1.00 10.00 C ATOM 238 C CYS A 16 -6.324 21.362 -5.402 1.00 10.00 C ATOM 239 O CYS A 16 -7.110 22.275 -5.250 1.00 10.00 O ATOM 240 CB CYS A 16 -6.674 18.956 -4.930 1.00 10.00 C ATOM 241 SG CYS A 16 -7.891 18.996 -3.595 1.00 10.00 S ATOM 0 H CYS A 16 -5.313 19.112 -7.045 1.00 10.00 H new ATOM 0 HA CYS A 16 -7.875 20.129 -6.233 1.00 10.00 H new ATOM 0 HB2 CYS A 16 -6.738 17.989 -5.429 1.00 10.00 H new ATOM 0 HB3 CYS A 16 -5.678 19.024 -4.493 1.00 10.00 H new ATOM 246 N SER A 17 -5.035 21.469 -5.060 1.00 10.00 N ATOM 247 CA SER A 17 -4.370 22.692 -4.610 1.00 10.00 C ATOM 248 C SER A 17 -4.590 23.850 -5.578 1.00 10.00 C ATOM 249 O SER A 17 -4.521 24.993 -5.141 1.00 10.00 O ATOM 250 CB SER A 17 -2.854 22.497 -4.483 1.00 10.00 C ATOM 251 OG SER A 17 -2.343 22.948 -3.240 1.00 10.00 O ATOM 0 H SER A 17 -4.402 20.670 -5.091 1.00 10.00 H new ATOM 0 HA SER A 17 -4.810 22.922 -3.640 1.00 10.00 H new ATOM 0 HB2 SER A 17 -2.617 21.440 -4.606 1.00 10.00 H new ATOM 0 HB3 SER A 17 -2.355 23.032 -5.291 1.00 10.00 H new ATOM 0 HG SER A 17 -1.375 22.799 -3.211 1.00 10.00 H new ATOM 257 N ASP A 18 -4.860 23.566 -6.862 1.00 10.00 N ATOM 258 CA ASP A 18 -5.303 24.552 -7.862 1.00 10.00 C ATOM 259 C ASP A 18 -6.498 25.376 -7.377 1.00 10.00 C ATOM 260 O ASP A 18 -6.558 26.582 -7.611 1.00 10.00 O ATOM 261 CB ASP A 18 -5.683 23.850 -9.171 1.00 10.00 C ATOM 262 CG ASP A 18 -6.596 24.708 -10.063 1.00 10.00 C ATOM 263 OD1 ASP A 18 -6.039 25.589 -10.753 1.00 10.00 O ATOM 264 OD2 ASP A 18 -7.830 24.501 -10.011 1.00 10.00 O ATOM 0 H ASP A 18 -4.775 22.624 -7.243 1.00 10.00 H new ATOM 0 HA ASP A 18 -4.465 25.230 -8.026 1.00 10.00 H new ATOM 0 HB2 ASP A 18 -4.776 23.600 -9.721 1.00 10.00 H new ATOM 0 HB3 ASP A 18 -6.185 22.910 -8.942 1.00 10.00 H new ATOM 269 N LYS A 19 -7.395 24.772 -6.582 1.00 10.00 N ATOM 270 CA LYS A 19 -8.506 25.474 -5.961 1.00 10.00 C ATOM 271 C LYS A 19 -8.057 26.601 -5.035 1.00 10.00 C ATOM 272 O LYS A 19 -8.897 27.353 -4.542 1.00 10.00 O ATOM 273 CB LYS A 19 -9.413 24.464 -5.244 1.00 10.00 C ATOM 274 CG LYS A 19 -10.699 24.178 -6.018 1.00 10.00 C ATOM 275 CD LYS A 19 -11.909 24.703 -5.244 1.00 10.00 C ATOM 276 CE LYS A 19 -13.167 23.960 -5.694 1.00 10.00 C ATOM 277 NZ LYS A 19 -13.646 23.063 -4.619 1.00 10.00 N ATOM 0 H LYS A 19 -7.361 23.778 -6.357 1.00 10.00 H new ATOM 0 HA LYS A 19 -9.076 25.965 -6.750 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -8.867 23.532 -5.096 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -9.666 24.846 -4.255 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -10.654 24.649 -7.000 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -10.801 23.106 -6.184 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -11.756 24.565 -4.174 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -12.026 25.773 -5.414 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -13.947 24.676 -5.954 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -12.954 23.381 -6.592 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -14.501 22.564 -4.938 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -12.906 22.369 -4.390 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -13.868 23.624 -3.772 1.00 10.00 H new ATOM 291 N GLY A 20 -6.762 26.656 -4.733 1.00 10.00 N ATOM 292 CA GLY A 20 -6.118 27.626 -3.866 1.00 10.00 C ATOM 293 C GLY A 20 -6.283 27.254 -2.396 1.00 10.00 C ATOM 294 O GLY A 20 -5.970 28.041 -1.508 1.00 10.00 O ATOM 0 H GLY A 20 -6.098 25.981 -5.113 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -5.058 27.687 -4.111 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -6.544 28.614 -4.043 1.00 10.00 H new ATOM 298 N ASN A 21 -6.824 26.066 -2.117 1.00 10.00 N ATOM 299 CA ASN A 21 -6.948 25.535 -0.775 1.00 10.00 C ATOM 300 C ASN A 21 -5.591 25.070 -0.218 1.00 10.00 C ATOM 301 O ASN A 21 -4.545 25.099 -0.865 1.00 10.00 O ATOM 302 CB ASN A 21 -7.992 24.404 -0.773 1.00 10.00 C ATOM 303 CG ASN A 21 -7.760 23.403 -1.871 1.00 10.00 C ATOM 304 OD1 ASN A 21 -6.655 23.165 -2.296 1.00 10.00 O ATOM 305 ND2 ASN A 21 -8.819 22.815 -2.366 1.00 10.00 N ATOM 0 H ASN A 21 -7.192 25.442 -2.836 1.00 10.00 H new ATOM 0 HA ASN A 21 -7.290 26.327 -0.109 1.00 10.00 H new ATOM 0 HB2 ASN A 21 -7.968 23.894 0.190 1.00 10.00 H new ATOM 0 HB3 ASN A 21 -8.988 24.833 -0.882 1.00 10.00 H new ATOM 0 HD21 ASN A 21 -8.720 22.141 -3.125 1.00 10.00 H new ATOM 0 HD22 ASN A 21 -9.743 23.030 -1.992 1.00 10.00 H new ATOM 312 N GLY A 22 -5.634 24.595 1.025 1.00 10.00 N ATOM 313 CA GLY A 22 -4.467 24.020 1.668 1.00 10.00 C ATOM 314 C GLY A 22 -4.278 22.567 1.289 1.00 10.00 C ATOM 315 O GLY A 22 -5.244 21.840 1.045 1.00 10.00 O ATOM 0 H GLY A 22 -6.473 24.600 1.605 1.00 10.00 H new ATOM 0 HA2 GLY A 22 -3.580 24.588 1.387 1.00 10.00 H new ATOM 0 HA3 GLY A 22 -4.569 24.104 2.750 1.00 10.00 H new ATOM 319 N PHE A 23 -3.025 22.126 1.370 1.00 10.00 N ATOM 320 CA PHE A 23 -2.641 20.756 1.129 1.00 10.00 C ATOM 321 C PHE A 23 -3.412 19.813 2.024 1.00 10.00 C ATOM 322 O PHE A 23 -4.042 18.925 1.488 1.00 10.00 O ATOM 323 CB PHE A 23 -1.129 20.586 1.326 1.00 10.00 C ATOM 324 CG PHE A 23 -0.635 21.054 2.677 1.00 10.00 C ATOM 325 CD1 PHE A 23 -0.269 22.399 2.852 1.00 10.00 C ATOM 326 CD2 PHE A 23 -0.617 20.175 3.777 1.00 10.00 C ATOM 327 CE1 PHE A 23 0.121 22.858 4.120 1.00 10.00 C ATOM 328 CE2 PHE A 23 -0.253 20.638 5.048 1.00 10.00 C ATOM 329 CZ PHE A 23 0.129 21.978 5.217 1.00 10.00 C ATOM 0 H PHE A 23 -2.240 22.731 1.610 1.00 10.00 H new ATOM 0 HA PHE A 23 -2.885 20.506 0.096 1.00 10.00 H new ATOM 0 HB2 PHE A 23 -0.871 19.535 1.199 1.00 10.00 H new ATOM 0 HB3 PHE A 23 -0.606 21.139 0.546 1.00 10.00 H new ATOM 0 HD1 PHE A 23 -0.288 23.078 2.013 1.00 10.00 H new ATOM 0 HD2 PHE A 23 -0.885 19.138 3.640 1.00 10.00 H new ATOM 0 HE1 PHE A 23 0.415 23.889 4.253 1.00 10.00 H new ATOM 0 HE2 PHE A 23 -0.266 19.967 5.894 1.00 10.00 H new ATOM 0 HZ PHE A 23 0.430 22.334 6.191 1.00 10.00 H new ATOM 339 N THR A 24 -3.471 20.075 3.322 1.00 10.00 N ATOM 340 CA THR A 24 -4.082 19.186 4.309 1.00 10.00 C ATOM 341 C THR A 24 -5.549 18.946 3.984 1.00 10.00 C ATOM 342 O THR A 24 -6.016 17.821 3.850 1.00 10.00 O ATOM 343 CB THR A 24 -3.908 19.802 5.703 1.00 10.00 C ATOM 344 OG1 THR A 24 -2.834 19.154 6.321 1.00 10.00 O ATOM 345 CG2 THR A 24 -5.127 19.672 6.616 1.00 10.00 C ATOM 0 H THR A 24 -3.089 20.928 3.730 1.00 10.00 H new ATOM 0 HA THR A 24 -3.588 18.214 4.286 1.00 10.00 H new ATOM 0 HB THR A 24 -3.747 20.870 5.556 1.00 10.00 H new ATOM 0 HG1 THR A 24 -1.995 19.444 5.906 1.00 10.00 H new ATOM 0 HG21 THR A 24 -4.912 20.136 7.579 1.00 10.00 H new ATOM 0 HG22 THR A 24 -5.981 20.170 6.156 1.00 10.00 H new ATOM 0 HG23 THR A 24 -5.359 18.617 6.765 1.00 10.00 H new ATOM 353 N PHE A 25 -6.304 20.034 3.855 1.00 10.00 N ATOM 354 CA PHE A 25 -7.706 19.972 3.501 1.00 10.00 C ATOM 355 C PHE A 25 -7.897 19.199 2.206 1.00 10.00 C ATOM 356 O PHE A 25 -8.757 18.329 2.140 1.00 10.00 O ATOM 357 CB PHE A 25 -8.211 21.399 3.339 1.00 10.00 C ATOM 358 CG PHE A 25 -9.539 21.484 2.621 1.00 10.00 C ATOM 359 CD1 PHE A 25 -10.730 21.225 3.319 1.00 10.00 C ATOM 360 CD2 PHE A 25 -9.577 21.765 1.241 1.00 10.00 C ATOM 361 CE1 PHE A 25 -11.962 21.294 2.649 1.00 10.00 C ATOM 362 CE2 PHE A 25 -10.809 21.839 0.571 1.00 10.00 C ATOM 363 CZ PHE A 25 -12.002 21.612 1.279 1.00 10.00 C ATOM 0 H PHE A 25 -5.954 20.982 3.995 1.00 10.00 H new ATOM 0 HA PHE A 25 -8.265 19.456 4.282 1.00 10.00 H new ATOM 0 HB2 PHE A 25 -8.308 21.857 4.323 1.00 10.00 H new ATOM 0 HB3 PHE A 25 -7.470 21.979 2.789 1.00 10.00 H new ATOM 0 HD1 PHE A 25 -10.698 20.973 4.369 1.00 10.00 H new ATOM 0 HD2 PHE A 25 -8.657 21.924 0.698 1.00 10.00 H new ATOM 0 HE1 PHE A 25 -12.880 21.103 3.186 1.00 10.00 H new ATOM 0 HE2 PHE A 25 -10.840 22.069 -0.484 1.00 10.00 H new ATOM 0 HZ PHE A 25 -12.952 21.682 0.770 1.00 10.00 H new ATOM 373 N CYS A 26 -7.082 19.512 1.194 1.00 10.00 N ATOM 374 CA CYS A 26 -7.085 18.790 -0.051 1.00 10.00 C ATOM 375 C CYS A 26 -6.680 17.339 0.127 1.00 10.00 C ATOM 376 O CYS A 26 -7.176 16.518 -0.607 1.00 10.00 O ATOM 377 CB CYS A 26 -6.145 19.435 -1.063 1.00 10.00 C ATOM 378 SG CYS A 26 -7.035 20.314 -2.340 1.00 10.00 S ATOM 0 H CYS A 26 -6.407 20.276 1.230 1.00 10.00 H new ATOM 0 HA CYS A 26 -8.110 18.827 -0.420 1.00 10.00 H new ATOM 0 HB2 CYS A 26 -5.476 20.124 -0.548 1.00 10.00 H new ATOM 0 HB3 CYS A 26 -5.521 18.666 -1.519 1.00 10.00 H new ATOM 383 N GLU A 27 -5.787 17.012 1.050 1.00 10.00 N ATOM 384 CA GLU A 27 -5.354 15.660 1.380 1.00 10.00 C ATOM 385 C GLU A 27 -6.560 14.869 1.836 1.00 10.00 C ATOM 386 O GLU A 27 -7.001 13.983 1.118 1.00 10.00 O ATOM 387 CB GLU A 27 -4.252 15.695 2.460 1.00 10.00 C ATOM 388 CG GLU A 27 -2.903 15.204 1.929 1.00 10.00 C ATOM 389 CD GLU A 27 -1.694 15.953 2.478 1.00 10.00 C ATOM 390 OE1 GLU A 27 -1.777 17.199 2.597 1.00 10.00 O ATOM 391 OE2 GLU A 27 -0.656 15.293 2.683 1.00 10.00 O ATOM 0 H GLU A 27 -5.320 17.718 1.619 1.00 10.00 H new ATOM 0 HA GLU A 27 -4.924 15.176 0.503 1.00 10.00 H new ATOM 0 HB2 GLU A 27 -4.144 16.713 2.833 1.00 10.00 H new ATOM 0 HB3 GLU A 27 -4.554 15.076 3.305 1.00 10.00 H new ATOM 0 HG2 GLU A 27 -2.797 14.146 2.167 1.00 10.00 H new ATOM 0 HG3 GLU A 27 -2.903 15.288 0.842 1.00 10.00 H new ATOM 398 N MET A 28 -7.224 15.314 2.904 1.00 10.00 N ATOM 399 CA MET A 28 -8.438 14.650 3.378 1.00 10.00 C ATOM 400 C MET A 28 -9.583 14.661 2.355 1.00 10.00 C ATOM 401 O MET A 28 -10.612 14.010 2.554 1.00 10.00 O ATOM 402 CB MET A 28 -8.907 15.329 4.662 1.00 10.00 C ATOM 403 CG MET A 28 -8.159 14.794 5.873 1.00 10.00 C ATOM 404 SD MET A 28 -9.034 15.206 7.404 1.00 10.00 S ATOM 405 CE MET A 28 -7.630 15.608 8.462 1.00 10.00 C ATOM 0 H MET A 28 -6.944 16.126 3.454 1.00 10.00 H new ATOM 0 HA MET A 28 -8.181 13.605 3.550 1.00 10.00 H new ATOM 0 HB2 MET A 28 -8.754 16.405 4.584 1.00 10.00 H new ATOM 0 HB3 MET A 28 -9.977 15.167 4.792 1.00 10.00 H new ATOM 0 HG2 MET A 28 -8.051 13.713 5.791 1.00 10.00 H new ATOM 0 HG3 MET A 28 -7.153 15.214 5.899 1.00 10.00 H new ATOM 0 HE1 MET A 28 -7.989 15.887 9.453 1.00 10.00 H new ATOM 0 HE2 MET A 28 -6.976 14.740 8.544 1.00 10.00 H new ATOM 0 HE3 MET A 28 -7.075 16.441 8.030 1.00 10.00 H new ATOM 415 N LYS A 29 -9.441 15.438 1.273 1.00 10.00 N ATOM 416 CA LYS A 29 -10.416 15.545 0.205 1.00 10.00 C ATOM 417 C LYS A 29 -10.100 14.630 -0.961 1.00 10.00 C ATOM 418 O LYS A 29 -10.921 13.763 -1.212 1.00 10.00 O ATOM 419 CB LYS A 29 -10.543 16.994 -0.248 1.00 10.00 C ATOM 420 CG LYS A 29 -11.932 17.190 -0.852 1.00 10.00 C ATOM 421 CD LYS A 29 -12.925 17.653 0.232 1.00 10.00 C ATOM 422 CE LYS A 29 -14.271 16.942 0.086 1.00 10.00 C ATOM 423 NZ LYS A 29 -14.908 17.264 -1.214 1.00 10.00 N ATOM 0 H LYS A 29 -8.618 16.022 1.122 1.00 10.00 H new ATOM 0 HA LYS A 29 -11.376 15.216 0.603 1.00 10.00 H new ATOM 0 HB2 LYS A 29 -10.397 17.669 0.595 1.00 10.00 H new ATOM 0 HB3 LYS A 29 -9.773 17.231 -0.982 1.00 10.00 H new ATOM 0 HG2 LYS A 29 -11.887 17.928 -1.653 1.00 10.00 H new ATOM 0 HG3 LYS A 29 -12.278 16.257 -1.297 1.00 10.00 H new ATOM 0 HD2 LYS A 29 -12.510 17.452 1.220 1.00 10.00 H new ATOM 0 HD3 LYS A 29 -13.070 18.731 0.160 1.00 10.00 H new ATOM 0 HE2 LYS A 29 -14.127 15.865 0.167 1.00 10.00 H new ATOM 0 HE3 LYS A 29 -14.932 17.237 0.901 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 -15.856 16.837 -1.251 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 -14.988 18.296 -1.315 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 -14.327 16.885 -1.989 1.00 10.00 H new ATOM 437 N CYS A 30 -8.972 14.831 -1.637 1.00 10.00 N ATOM 438 CA CYS A 30 -8.390 13.977 -2.661 1.00 10.00 C ATOM 439 C CYS A 30 -8.396 12.499 -2.252 1.00 10.00 C ATOM 440 O CYS A 30 -8.494 11.626 -3.109 1.00 10.00 O ATOM 441 CB CYS A 30 -6.940 14.394 -2.918 1.00 10.00 C ATOM 442 SG CYS A 30 -6.740 15.904 -3.839 1.00 10.00 S ATOM 0 H CYS A 30 -8.400 15.659 -1.468 1.00 10.00 H new ATOM 0 HA CYS A 30 -8.998 14.094 -3.558 1.00 10.00 H new ATOM 0 HB2 CYS A 30 -6.434 14.502 -1.959 1.00 10.00 H new ATOM 0 HB3 CYS A 30 -6.437 13.590 -3.455 1.00 10.00 H new ATOM 0 HG CYS A 30 -7.477 16.835 -3.311 1.00 10.00 H new ATOM 447 N ASP A 31 -8.330 12.236 -0.942 1.00 10.00 N ATOM 448 CA ASP A 31 -8.488 10.902 -0.373 1.00 10.00 C ATOM 449 C ASP A 31 -9.832 10.297 -0.759 1.00 10.00 C ATOM 450 O ASP A 31 -9.929 9.287 -1.447 1.00 10.00 O ATOM 451 CB ASP A 31 -8.398 10.976 1.165 1.00 10.00 C ATOM 452 CG ASP A 31 -7.820 9.704 1.780 1.00 10.00 C ATOM 453 OD1 ASP A 31 -8.065 8.611 1.227 1.00 10.00 O ATOM 454 OD2 ASP A 31 -7.104 9.858 2.792 1.00 10.00 O ATOM 0 H ASP A 31 -8.163 12.958 -0.241 1.00 10.00 H new ATOM 0 HA ASP A 31 -7.691 10.272 -0.767 1.00 10.00 H new ATOM 0 HB2 ASP A 31 -7.778 11.827 1.449 1.00 10.00 H new ATOM 0 HB3 ASP A 31 -9.392 11.155 1.575 1.00 10.00 H new ATOM 459 N THR A 32 -10.903 10.967 -0.330 1.00 10.00 N ATOM 460 CA THR A 32 -12.260 10.545 -0.645 1.00 10.00 C ATOM 461 C THR A 32 -12.577 10.760 -2.121 1.00 10.00 C ATOM 462 O THR A 32 -13.454 10.069 -2.620 1.00 10.00 O ATOM 463 CB THR A 32 -13.261 11.276 0.260 1.00 10.00 C ATOM 464 OG1 THR A 32 -13.395 10.569 1.479 1.00 10.00 O ATOM 465 CG2 THR A 32 -14.698 11.343 -0.256 1.00 10.00 C ATOM 0 H THR A 32 -10.851 11.811 0.241 1.00 10.00 H new ATOM 0 HA THR A 32 -12.345 9.475 -0.454 1.00 10.00 H new ATOM 0 HB THR A 32 -12.848 12.282 0.331 1.00 10.00 H new ATOM 0 HG1 THR A 32 -14.033 11.035 2.059 1.00 10.00 H new ATOM 0 HG21 THR A 32 -15.318 11.881 0.462 1.00 10.00 H new ATOM 0 HG22 THR A 32 -14.717 11.864 -1.213 1.00 10.00 H new ATOM 0 HG23 THR A 32 -15.086 10.333 -0.385 1.00 10.00 H new ATOM 473 N ASP A 33 -11.939 11.722 -2.796 1.00 10.00 N ATOM 474 CA ASP A 33 -12.098 11.974 -4.229 1.00 10.00 C ATOM 475 C ASP A 33 -11.852 10.695 -5.029 1.00 10.00 C ATOM 476 O ASP A 33 -12.789 10.083 -5.548 1.00 10.00 O ATOM 477 CB ASP A 33 -11.143 13.084 -4.693 1.00 10.00 C ATOM 478 CG ASP A 33 -11.172 13.341 -6.203 1.00 10.00 C ATOM 479 OD1 ASP A 33 -10.678 12.486 -6.966 1.00 10.00 O ATOM 480 OD2 ASP A 33 -11.667 14.435 -6.552 1.00 10.00 O ATOM 0 H ASP A 33 -11.282 12.361 -2.349 1.00 10.00 H new ATOM 0 HA ASP A 33 -13.122 12.303 -4.405 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -11.396 14.008 -4.173 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -10.127 12.821 -4.399 1.00 10.00 H new ATOM 485 N CYS A 34 -10.581 10.296 -5.113 1.00 10.00 N ATOM 486 CA CYS A 34 -10.175 9.141 -5.883 1.00 10.00 C ATOM 487 C CYS A 34 -10.409 7.906 -5.032 1.00 10.00 C ATOM 488 O CYS A 34 -9.474 7.240 -4.609 1.00 10.00 O ATOM 489 CB CYS A 34 -8.705 9.239 -6.306 1.00 10.00 C ATOM 490 SG CYS A 34 -8.322 10.277 -7.741 1.00 10.00 S ATOM 0 H CYS A 34 -9.810 10.772 -4.644 1.00 10.00 H new ATOM 0 HA CYS A 34 -10.763 9.086 -6.799 1.00 10.00 H new ATOM 0 HB2 CYS A 34 -8.134 9.613 -5.457 1.00 10.00 H new ATOM 0 HB3 CYS A 34 -8.345 8.231 -6.513 1.00 10.00 H new