USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 288 hydrogens (20 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 13 ABA HN2 : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 13 ABA H : A 13 ABA N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 33 ABA HN2 : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD NoAdj-H: A 33 ABA H : A 33 ABA N : A 32 LYS C :(H bumps) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.0102 (180deg=-0.0102) USER MOD Single : A 3 THR OG1 : rot -26:sc= 0.0354 USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -81:sc= 0.0102 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 170:sc= 0.0628 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 21 HIS : no HD1:sc= -0.155 X(o=-0.15,f=-0.081) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0.47) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.22 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.21 K(o=-0.21,f=-1.7!) USER MOD Single : A 31 LYS NZ :NH3+ -147:sc= 0 (180deg=-0.978) USER MOD Single : A 32 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0487) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -2.311 -8.900 -6.307 1.00 0.00 N HETATM 2 CA PCA A 1 -3.117 -8.261 -5.301 1.00 0.00 C HETATM 3 CB PCA A 1 -3.587 -9.435 -4.407 1.00 0.00 C HETATM 4 CG PCA A 1 -2.655 -10.619 -4.724 1.00 0.00 C HETATM 5 CD PCA A 1 -2.099 -10.214 -6.054 1.00 0.00 C HETATM 6 OE PCA A 1 -1.511 -10.988 -6.808 1.00 0.00 O HETATM 7 C PCA A 1 -2.301 -7.214 -4.567 1.00 0.00 C HETATM 8 O PCA A 1 -2.440 -7.021 -3.360 1.00 0.00 O HETATM 0 H2 PCA A 1 -2.879 -9.615 -6.804 1.00 0.00 H new HETATM 0 HA PCA A 1 -3.973 -7.710 -5.691 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -3.530 -9.167 -3.352 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -4.626 -9.691 -4.616 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -1.875 -10.739 -3.973 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -3.196 -11.564 -4.776 1.00 0.00 H new ATOM 15 N PHE A 2 -1.415 -6.516 -5.327 1.00 0.00 N ATOM 16 CA PHE A 2 -0.479 -5.519 -4.855 1.00 0.00 C ATOM 17 C PHE A 2 -0.741 -4.281 -5.675 1.00 0.00 C ATOM 18 O PHE A 2 -1.378 -4.351 -6.725 1.00 0.00 O ATOM 19 CB PHE A 2 0.995 -5.981 -5.056 1.00 0.00 C ATOM 20 CG PHE A 2 1.238 -7.273 -4.316 1.00 0.00 C ATOM 21 CD1 PHE A 2 1.051 -7.338 -2.925 1.00 0.00 C ATOM 22 CD2 PHE A 2 1.613 -8.441 -5.003 1.00 0.00 C ATOM 23 CE1 PHE A 2 1.219 -8.543 -2.235 1.00 0.00 C ATOM 24 CE2 PHE A 2 1.783 -9.650 -4.316 1.00 0.00 C ATOM 25 CZ PHE A 2 1.584 -9.702 -2.931 1.00 0.00 C ATOM 0 H PHE A 2 -1.350 -6.658 -6.335 1.00 0.00 H new ATOM 0 HA PHE A 2 -0.613 -5.343 -3.788 1.00 0.00 H new ATOM 0 HB2 PHE A 2 1.200 -6.117 -6.118 1.00 0.00 H new ATOM 0 HB3 PHE A 2 1.678 -5.212 -4.695 1.00 0.00 H new ATOM 0 HD1 PHE A 2 0.774 -6.447 -2.382 1.00 0.00 H new ATOM 0 HD2 PHE A 2 1.772 -8.406 -6.071 1.00 0.00 H new ATOM 0 HE1 PHE A 2 1.067 -8.580 -1.166 1.00 0.00 H new ATOM 0 HE2 PHE A 2 2.068 -10.542 -4.855 1.00 0.00 H new ATOM 0 HZ PHE A 2 1.712 -10.634 -2.401 1.00 0.00 H new ATOM 35 N THR A 3 -0.233 -3.102 -5.208 1.00 0.00 N ATOM 36 CA THR A 3 -0.375 -1.808 -5.859 1.00 0.00 C ATOM 37 C THR A 3 0.937 -1.508 -6.579 1.00 0.00 C ATOM 38 O THR A 3 1.929 -2.215 -6.407 1.00 0.00 O ATOM 39 CB THR A 3 -0.891 -0.686 -4.913 1.00 0.00 C ATOM 40 OG1 THR A 3 0.103 0.133 -4.315 1.00 0.00 O ATOM 41 CG2 THR A 3 -1.701 -1.279 -3.745 1.00 0.00 C ATOM 0 H THR A 3 0.299 -3.048 -4.340 1.00 0.00 H new ATOM 0 HA THR A 3 -1.171 -1.845 -6.602 1.00 0.00 H new ATOM 0 HB THR A 3 -1.485 -0.065 -5.584 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.946 -0.364 -4.259 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.050 -0.474 -3.099 1.00 0.00 H new ATOM 0 HG22 THR A 3 -2.558 -1.827 -4.137 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.069 -1.957 -3.171 1.00 0.00 H new ATOM 49 N ASN A 4 0.954 -0.421 -7.388 1.00 0.00 N ATOM 50 CA ASN A 4 2.118 0.026 -8.110 1.00 0.00 C ATOM 51 C ASN A 4 2.019 1.529 -8.209 1.00 0.00 C ATOM 52 O ASN A 4 2.200 2.112 -9.277 1.00 0.00 O ATOM 53 CB ASN A 4 2.281 -0.673 -9.504 1.00 0.00 C ATOM 54 CG ASN A 4 0.998 -0.697 -10.367 1.00 0.00 C ATOM 55 OD1 ASN A 4 0.762 0.217 -11.166 1.00 0.00 O ATOM 56 ND2 ASN A 4 0.176 -1.779 -10.206 1.00 0.00 N ATOM 0 H ASN A 4 0.133 0.164 -7.544 1.00 0.00 H new ATOM 0 HA ASN A 4 3.025 -0.256 -7.575 1.00 0.00 H new ATOM 0 HB2 ASN A 4 3.068 -0.164 -10.061 1.00 0.00 H new ATOM 0 HB3 ASN A 4 2.615 -1.698 -9.345 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -0.677 -1.858 -10.759 1.00 0.00 H new ATOM 0 HD22 ASN A 4 0.416 -2.506 -9.533 1.00 0.00 H new ATOM 63 N VAL A 5 1.768 2.199 -7.043 1.00 0.00 N ATOM 64 CA VAL A 5 1.823 3.653 -6.866 1.00 0.00 C ATOM 65 C VAL A 5 3.215 3.990 -6.348 1.00 0.00 C ATOM 66 O VAL A 5 4.051 3.102 -6.214 1.00 0.00 O ATOM 67 CB VAL A 5 0.730 4.198 -5.929 1.00 0.00 C ATOM 68 CG1 VAL A 5 0.301 5.616 -6.368 1.00 0.00 C ATOM 69 CG2 VAL A 5 -0.477 3.242 -5.941 1.00 0.00 C ATOM 0 H VAL A 5 1.515 1.710 -6.184 1.00 0.00 H new ATOM 0 HA VAL A 5 1.630 4.135 -7.824 1.00 0.00 H new ATOM 0 HB VAL A 5 1.126 4.262 -4.915 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -0.472 5.987 -5.695 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.162 6.283 -6.334 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -0.090 5.579 -7.385 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.252 3.626 -5.278 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.871 3.166 -6.954 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -0.163 2.256 -5.599 1.00 0.00 H new ATOM 79 N SER A 6 3.491 5.281 -6.028 1.00 0.00 N ATOM 80 CA SER A 6 4.712 5.735 -5.386 1.00 0.00 C ATOM 81 C SER A 6 4.374 6.118 -3.969 1.00 0.00 C ATOM 82 O SER A 6 3.380 6.803 -3.724 1.00 0.00 O ATOM 83 CB SER A 6 5.427 6.894 -6.137 1.00 0.00 C ATOM 84 OG SER A 6 4.536 7.921 -6.561 1.00 0.00 O ATOM 0 H SER A 6 2.840 6.041 -6.223 1.00 0.00 H new ATOM 0 HA SER A 6 5.433 4.917 -5.405 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.186 7.327 -5.486 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.946 6.490 -7.006 1.00 0.00 H new ATOM 0 HG SER A 6 5.041 8.621 -7.024 1.00 0.00 H new ATOM 90 N CYS A 7 5.224 5.672 -3.001 1.00 0.00 N ATOM 91 CA CYS A 7 5.047 5.973 -1.581 1.00 0.00 C ATOM 92 C CYS A 7 6.028 7.035 -1.133 1.00 0.00 C ATOM 93 O CYS A 7 6.970 7.379 -1.845 1.00 0.00 O ATOM 94 CB CYS A 7 5.097 4.728 -0.644 1.00 0.00 C ATOM 95 SG CYS A 7 6.731 3.986 -0.236 1.00 0.00 S ATOM 0 H CYS A 7 6.043 5.097 -3.199 1.00 0.00 H new ATOM 0 HA CYS A 7 4.031 6.357 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.616 5.003 0.295 1.00 0.00 H new ATOM 0 HB3 CYS A 7 4.486 3.949 -1.099 1.00 0.00 H new ATOM 100 N THR A 8 5.822 7.528 0.117 1.00 0.00 N ATOM 101 CA THR A 8 6.748 8.356 0.868 1.00 0.00 C ATOM 102 C THR A 8 6.893 7.688 2.220 1.00 0.00 C ATOM 103 O THR A 8 8.006 7.448 2.684 1.00 0.00 O ATOM 104 CB THR A 8 6.350 9.836 0.986 1.00 0.00 C ATOM 105 OG1 THR A 8 4.980 10.015 1.341 1.00 0.00 O ATOM 106 CG2 THR A 8 6.613 10.536 -0.364 1.00 0.00 C ATOM 0 H THR A 8 4.963 7.340 0.633 1.00 0.00 H new ATOM 0 HA THR A 8 7.696 8.413 0.333 1.00 0.00 H new ATOM 0 HB THR A 8 6.952 10.271 1.783 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.421 9.929 0.541 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.333 11.587 -0.290 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.671 10.459 -0.614 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.020 10.057 -1.144 1.00 0.00 H new ATOM 114 N THR A 9 5.739 7.388 2.879 1.00 0.00 N ATOM 115 CA THR A 9 5.642 6.818 4.209 1.00 0.00 C ATOM 116 C THR A 9 4.782 5.577 4.115 1.00 0.00 C ATOM 117 O THR A 9 3.941 5.449 3.226 1.00 0.00 O ATOM 118 CB THR A 9 5.068 7.802 5.244 1.00 0.00 C ATOM 119 OG1 THR A 9 3.885 8.461 4.788 1.00 0.00 O ATOM 120 CG2 THR A 9 6.137 8.868 5.566 1.00 0.00 C ATOM 0 H THR A 9 4.824 7.553 2.460 1.00 0.00 H new ATOM 0 HA THR A 9 6.645 6.575 4.561 1.00 0.00 H new ATOM 0 HB THR A 9 4.800 7.223 6.128 1.00 0.00 H new ATOM 0 HG1 THR A 9 3.562 9.072 5.483 1.00 0.00 H new ATOM 0 HG21 THR A 9 5.741 9.571 6.299 1.00 0.00 H new ATOM 0 HG22 THR A 9 7.024 8.382 5.972 1.00 0.00 H new ATOM 0 HG23 THR A 9 6.402 9.405 4.655 1.00 0.00 H new ATOM 128 N SER A 10 4.966 4.654 5.105 1.00 0.00 N ATOM 129 CA SER A 10 4.095 3.533 5.435 1.00 0.00 C ATOM 130 C SER A 10 3.078 4.010 6.463 1.00 0.00 C ATOM 131 O SER A 10 3.232 3.797 7.664 1.00 0.00 O ATOM 132 CB SER A 10 4.879 2.309 5.974 1.00 0.00 C ATOM 133 OG SER A 10 5.847 1.885 5.023 1.00 0.00 O ATOM 0 H SER A 10 5.780 4.694 5.718 1.00 0.00 H new ATOM 0 HA SER A 10 3.597 3.198 4.525 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.370 2.568 6.912 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.189 1.493 6.189 1.00 0.00 H new ATOM 0 HG SER A 10 6.440 1.221 5.433 1.00 0.00 H new ATOM 139 N LYS A 11 2.029 4.709 5.959 1.00 0.00 N ATOM 140 CA LYS A 11 1.063 5.481 6.709 1.00 0.00 C ATOM 141 C LYS A 11 0.041 5.915 5.686 1.00 0.00 C ATOM 142 O LYS A 11 -1.164 5.860 5.930 1.00 0.00 O ATOM 143 CB LYS A 11 1.685 6.708 7.442 1.00 0.00 C ATOM 144 CG LYS A 11 0.744 7.456 8.404 1.00 0.00 C ATOM 145 CD LYS A 11 0.074 8.713 7.820 1.00 0.00 C ATOM 146 CE LYS A 11 -0.762 9.475 8.858 1.00 0.00 C ATOM 147 NZ LYS A 11 -1.374 10.690 8.268 1.00 0.00 N ATOM 0 H LYS A 11 1.843 4.736 4.956 1.00 0.00 H new ATOM 0 HA LYS A 11 0.632 4.883 7.512 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.556 6.370 8.004 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.044 7.413 6.692 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.035 6.768 8.733 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.310 7.744 9.290 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.841 9.376 7.420 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.565 8.425 6.985 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.544 8.824 9.248 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.131 9.756 9.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.933 11.184 8.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.625 11.321 7.918 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.994 10.418 7.479 1.00 0.00 H new ATOM 161 N GLU A 12 0.540 6.345 4.488 1.00 0.00 N ATOM 162 CA GLU A 12 -0.131 6.786 3.280 1.00 0.00 C ATOM 163 C GLU A 12 -0.942 5.732 2.541 1.00 0.00 C ATOM 164 O GLU A 12 -1.858 6.040 1.780 1.00 0.00 O ATOM 165 CB GLU A 12 0.986 7.267 2.316 1.00 0.00 C ATOM 166 CG GLU A 12 0.541 8.368 1.346 1.00 0.00 C ATOM 167 CD GLU A 12 1.719 8.826 0.491 1.00 0.00 C ATOM 168 OE1 GLU A 12 2.269 7.983 -0.267 1.00 0.00 O ATOM 169 OE2 GLU A 12 2.079 10.031 0.581 1.00 0.00 O ATOM 0 H GLU A 12 1.551 6.386 4.358 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.850 7.547 3.584 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.827 7.634 2.905 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.347 6.415 1.741 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -0.259 7.997 0.706 1.00 0.00 H new ATOM 0 HG3 GLU A 12 0.137 9.213 1.904 1.00 0.00 H new HETATM 176 N ABA A 13 -0.556 4.447 2.757 1.00 0.00 N HETATM 177 CA ABA A 13 -0.890 3.287 1.945 1.00 0.00 C HETATM 178 C ABA A 13 -2.099 2.506 2.433 1.00 0.00 C HETATM 179 O ABA A 13 -2.383 1.413 1.944 1.00 0.00 O HETATM 180 CB ABA A 13 0.317 2.323 1.894 1.00 0.00 C HETATM 181 CG ABA A 13 1.635 3.034 1.549 1.00 0.00 C HETATM 0 HG3 ABA A 13 1.847 3.792 2.303 1.00 0.00 H new HETATM 0 HG2 ABA A 13 1.547 3.508 0.572 1.00 0.00 H new HETATM 0 HG1 ABA A 13 2.446 2.306 1.528 1.00 0.00 H new HETATM 0 HB3 ABA A 13 0.124 1.546 1.154 1.00 0.00 H new HETATM 0 HB2 ABA A 13 0.420 1.826 2.859 1.00 0.00 H new HETATM 0 HA ABA A 13 -1.140 3.683 0.961 1.00 0.00 H new ATOM 189 N TRP A 14 -2.846 3.086 3.408 1.00 0.00 N ATOM 190 CA TRP A 14 -4.080 2.597 4.002 1.00 0.00 C ATOM 191 C TRP A 14 -5.305 2.975 3.194 1.00 0.00 C ATOM 192 O TRP A 14 -6.289 2.243 3.212 1.00 0.00 O ATOM 193 CB TRP A 14 -4.223 3.146 5.448 1.00 0.00 C ATOM 194 CG TRP A 14 -3.669 2.203 6.484 1.00 0.00 C ATOM 195 CD1 TRP A 14 -4.418 1.394 7.278 1.00 0.00 C ATOM 196 CD2 TRP A 14 -2.291 1.878 6.756 1.00 0.00 C ATOM 197 NE1 TRP A 14 -3.613 0.594 8.039 1.00 0.00 N ATOM 198 CE2 TRP A 14 -2.302 0.873 7.746 1.00 0.00 C ATOM 199 CE3 TRP A 14 -1.095 2.340 6.220 1.00 0.00 C ATOM 200 CZ2 TRP A 14 -1.120 0.320 8.226 1.00 0.00 C ATOM 201 CZ3 TRP A 14 0.095 1.764 6.687 1.00 0.00 C ATOM 202 CH2 TRP A 14 0.087 0.779 7.683 1.00 0.00 C ATOM 0 H TRP A 14 -2.564 3.976 3.819 1.00 0.00 H new ATOM 0 HA TRP A 14 -4.020 1.509 4.014 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.708 4.104 5.521 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -5.276 3.333 5.659 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.498 1.385 7.304 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -3.935 -0.098 8.715 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.083 3.116 5.469 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -1.132 -0.440 8.994 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 1.038 2.087 6.270 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.022 0.369 8.036 1.00 0.00 H new ATOM 213 N SER A 15 -5.268 4.117 2.448 1.00 0.00 N ATOM 214 CA SER A 15 -6.310 4.582 1.549 1.00 0.00 C ATOM 215 C SER A 15 -6.107 4.045 0.143 1.00 0.00 C ATOM 216 O SER A 15 -6.945 4.266 -0.726 1.00 0.00 O ATOM 217 CB SER A 15 -6.425 6.137 1.557 1.00 0.00 C ATOM 218 OG SER A 15 -5.181 6.792 1.309 1.00 0.00 O ATOM 0 H SER A 15 -4.468 4.749 2.474 1.00 0.00 H new ATOM 0 HA SER A 15 -7.257 4.188 1.917 1.00 0.00 H new ATOM 0 HB2 SER A 15 -7.148 6.446 0.802 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.814 6.462 2.522 1.00 0.00 H new ATOM 0 HG SER A 15 -5.314 7.763 1.324 1.00 0.00 H new ATOM 224 N VAL A 16 -4.975 3.310 -0.090 1.00 0.00 N ATOM 225 CA VAL A 16 -4.612 2.690 -1.352 1.00 0.00 C ATOM 226 C VAL A 16 -5.033 1.227 -1.351 1.00 0.00 C ATOM 227 O VAL A 16 -5.344 0.678 -2.406 1.00 0.00 O ATOM 228 CB VAL A 16 -3.126 2.858 -1.683 1.00 0.00 C ATOM 229 CG1 VAL A 16 -2.848 2.443 -3.146 1.00 0.00 C ATOM 230 CG2 VAL A 16 -2.736 4.339 -1.469 1.00 0.00 C ATOM 0 H VAL A 16 -4.282 3.143 0.640 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.151 3.206 -2.146 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.532 2.218 -1.030 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.788 2.569 -3.365 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -3.126 1.399 -3.287 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -3.434 3.069 -3.819 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -1.680 4.474 -1.701 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -3.335 4.971 -2.124 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -2.918 4.617 -0.431 1.00 0.00 H new ATOM 240 N CYS A 17 -5.096 0.557 -0.157 1.00 0.00 N ATOM 241 CA CYS A 17 -5.551 -0.824 -0.013 1.00 0.00 C ATOM 242 C CYS A 17 -7.064 -0.939 0.131 1.00 0.00 C ATOM 243 O CYS A 17 -7.606 -2.028 -0.043 1.00 0.00 O ATOM 244 CB CYS A 17 -4.890 -1.499 1.223 1.00 0.00 C ATOM 245 SG CYS A 17 -3.190 -2.051 0.911 1.00 0.00 S ATOM 0 H CYS A 17 -4.825 0.985 0.728 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.253 -1.330 -0.931 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.890 -0.796 2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.493 -2.354 1.528 1.00 0.00 H new ATOM 250 N GLN A 18 -7.781 0.180 0.449 1.00 0.00 N ATOM 251 CA GLN A 18 -9.236 0.256 0.563 1.00 0.00 C ATOM 252 C GLN A 18 -9.881 0.616 -0.756 1.00 0.00 C ATOM 253 O GLN A 18 -10.989 0.168 -1.049 1.00 0.00 O ATOM 254 CB GLN A 18 -9.710 1.285 1.619 1.00 0.00 C ATOM 255 CG GLN A 18 -9.248 0.906 3.030 1.00 0.00 C ATOM 256 CD GLN A 18 -9.625 1.999 4.035 1.00 0.00 C ATOM 257 OE1 GLN A 18 -9.339 3.183 3.817 1.00 0.00 O ATOM 258 NE2 GLN A 18 -10.268 1.580 5.167 1.00 0.00 N ATOM 0 H GLN A 18 -7.328 1.075 0.636 1.00 0.00 H new ATOM 0 HA GLN A 18 -9.544 -0.741 0.878 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.325 2.272 1.363 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.798 1.352 1.598 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -9.703 -0.039 3.325 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -8.168 0.756 3.036 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.480 0.591 5.297 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.536 2.257 5.882 1.00 0.00 H new ATOM 267 N ARG A 19 -9.180 1.446 -1.584 1.00 0.00 N ATOM 268 CA ARG A 19 -9.621 1.920 -2.896 1.00 0.00 C ATOM 269 C ARG A 19 -9.436 0.893 -3.998 1.00 0.00 C ATOM 270 O ARG A 19 -10.177 0.890 -4.980 1.00 0.00 O ATOM 271 CB ARG A 19 -9.038 3.317 -3.268 1.00 0.00 C ATOM 272 CG ARG A 19 -7.590 3.394 -3.799 1.00 0.00 C ATOM 273 CD ARG A 19 -7.465 3.339 -5.333 1.00 0.00 C ATOM 274 NE ARG A 19 -8.061 4.592 -5.921 1.00 0.00 N ATOM 275 CZ ARG A 19 -8.672 4.647 -7.147 1.00 0.00 C ATOM 276 NH1 ARG A 19 -8.784 3.536 -7.929 1.00 0.00 N ATOM 277 NH2 ARG A 19 -9.181 5.836 -7.587 1.00 0.00 N ATOM 0 H ARG A 19 -8.260 1.806 -1.330 1.00 0.00 H new ATOM 0 HA ARG A 19 -10.698 2.061 -2.804 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -9.691 3.759 -4.021 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.100 3.949 -2.382 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.136 4.319 -3.444 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.016 2.572 -3.371 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.418 3.249 -5.622 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -7.979 2.460 -5.721 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.007 5.451 -5.374 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.410 2.644 -7.605 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.242 3.596 -8.838 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -9.104 6.670 -7.005 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.638 5.890 -8.497 1.00 0.00 H new ATOM 291 N LEU A 20 -8.423 -0.011 -3.837 1.00 0.00 N ATOM 292 CA LEU A 20 -8.082 -1.093 -4.737 1.00 0.00 C ATOM 293 C LEU A 20 -8.836 -2.356 -4.363 1.00 0.00 C ATOM 294 O LEU A 20 -9.453 -2.985 -5.222 1.00 0.00 O ATOM 295 CB LEU A 20 -6.546 -1.327 -4.759 1.00 0.00 C ATOM 296 CG LEU A 20 -6.050 -2.447 -5.707 1.00 0.00 C ATOM 297 CD1 LEU A 20 -6.474 -2.247 -7.176 1.00 0.00 C ATOM 298 CD2 LEU A 20 -4.530 -2.645 -5.616 1.00 0.00 C ATOM 0 H LEU A 20 -7.806 0.021 -3.025 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.385 -0.815 -5.746 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.059 -0.394 -5.043 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.218 -1.562 -3.746 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.544 -3.353 -5.355 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.091 -3.069 -7.780 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.562 -2.225 -7.241 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.069 -1.305 -7.547 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -4.225 -3.440 -6.297 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.025 -1.719 -5.890 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.259 -2.918 -4.596 1.00 0.00 H new ATOM 310 N HIS A 21 -8.791 -2.756 -3.061 1.00 0.00 N ATOM 311 CA HIS A 21 -9.401 -3.960 -2.544 1.00 0.00 C ATOM 312 C HIS A 21 -10.414 -3.519 -1.515 1.00 0.00 C ATOM 313 O HIS A 21 -11.388 -2.846 -1.848 1.00 0.00 O ATOM 314 CB HIS A 21 -8.337 -4.920 -1.942 1.00 0.00 C ATOM 315 CG HIS A 21 -7.341 -5.388 -2.964 1.00 0.00 C ATOM 316 ND1 HIS A 21 -7.598 -6.362 -3.906 1.00 0.00 N ATOM 317 CD2 HIS A 21 -6.063 -4.980 -3.193 1.00 0.00 C ATOM 318 CE1 HIS A 21 -6.468 -6.499 -4.643 1.00 0.00 C ATOM 319 NE2 HIS A 21 -5.511 -5.684 -4.246 1.00 0.00 N ATOM 0 H HIS A 21 -8.309 -2.216 -2.342 1.00 0.00 H new ATOM 0 HA HIS A 21 -9.887 -4.527 -3.338 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -7.811 -4.413 -1.133 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -8.838 -5.784 -1.505 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -5.552 -4.213 -2.630 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -6.364 -7.196 -5.461 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -4.571 -5.593 -4.631 1.00 0.00 H new ATOM 327 N ASN A 22 -10.185 -3.911 -0.239 1.00 0.00 N ATOM 328 CA ASN A 22 -11.058 -3.666 0.890 1.00 0.00 C ATOM 329 C ASN A 22 -10.337 -4.195 2.110 1.00 0.00 C ATOM 330 O ASN A 22 -10.836 -5.081 2.803 1.00 0.00 O ATOM 331 CB ASN A 22 -12.517 -4.247 0.758 1.00 0.00 C ATOM 332 CG ASN A 22 -12.595 -5.677 0.165 1.00 0.00 C ATOM 333 OD1 ASN A 22 -12.144 -6.655 0.772 1.00 0.00 O ATOM 334 ND2 ASN A 22 -13.203 -5.782 -1.057 1.00 0.00 N ATOM 0 H ASN A 22 -9.345 -4.428 0.023 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.244 -2.594 0.959 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.982 -4.252 1.744 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -13.105 -3.576 0.131 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -13.298 -6.695 -1.503 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.561 -4.948 -1.522 1.00 0.00 H new ATOM 341 N THR A 23 -9.125 -3.652 2.408 1.00 0.00 N ATOM 342 CA THR A 23 -8.324 -4.072 3.547 1.00 0.00 C ATOM 343 C THR A 23 -7.627 -2.832 4.054 1.00 0.00 C ATOM 344 O THR A 23 -7.725 -1.762 3.461 1.00 0.00 O ATOM 345 CB THR A 23 -7.401 -5.274 3.246 1.00 0.00 C ATOM 346 OG1 THR A 23 -7.032 -5.991 4.417 1.00 0.00 O ATOM 347 CG2 THR A 23 -6.126 -4.920 2.457 1.00 0.00 C ATOM 0 H THR A 23 -8.693 -2.913 1.854 1.00 0.00 H new ATOM 0 HA THR A 23 -8.951 -4.481 4.339 1.00 0.00 H new ATOM 0 HB THR A 23 -8.018 -5.908 2.609 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.451 -6.741 4.172 1.00 0.00 H new ATOM 0 HG21 THR A 23 -5.538 -5.823 2.291 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.402 -4.485 1.496 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.535 -4.202 3.025 1.00 0.00 H new ATOM 355 N SER A 24 -6.895 -2.968 5.182 1.00 0.00 N ATOM 356 CA SER A 24 -6.239 -1.890 5.890 1.00 0.00 C ATOM 357 C SER A 24 -4.961 -2.494 6.427 1.00 0.00 C ATOM 358 O SER A 24 -4.481 -2.133 7.498 1.00 0.00 O ATOM 359 CB SER A 24 -7.136 -1.248 6.996 1.00 0.00 C ATOM 360 OG SER A 24 -7.753 -2.206 7.852 1.00 0.00 O ATOM 0 H SER A 24 -6.751 -3.875 5.627 1.00 0.00 H new ATOM 0 HA SER A 24 -6.029 -1.048 5.231 1.00 0.00 H new ATOM 0 HB2 SER A 24 -6.529 -0.572 7.598 1.00 0.00 H new ATOM 0 HB3 SER A 24 -7.910 -0.645 6.521 1.00 0.00 H new ATOM 0 HG SER A 24 -8.298 -1.743 8.522 1.00 0.00 H new ATOM 366 N ARG A 25 -4.388 -3.467 5.664 1.00 0.00 N ATOM 367 CA ARG A 25 -3.126 -4.126 5.899 1.00 0.00 C ATOM 368 C ARG A 25 -2.370 -3.805 4.632 1.00 0.00 C ATOM 369 O ARG A 25 -2.740 -4.253 3.549 1.00 0.00 O ATOM 370 CB ARG A 25 -3.268 -5.664 6.074 1.00 0.00 C ATOM 371 CG ARG A 25 -3.530 -6.174 7.508 1.00 0.00 C ATOM 372 CD ARG A 25 -4.758 -5.637 8.264 1.00 0.00 C ATOM 373 NE ARG A 25 -6.011 -5.802 7.440 1.00 0.00 N ATOM 374 CZ ARG A 25 -7.264 -5.709 7.992 1.00 0.00 C ATOM 375 NH1 ARG A 25 -7.424 -5.532 9.336 1.00 0.00 N ATOM 376 NH2 ARG A 25 -8.367 -5.777 7.193 1.00 0.00 N ATOM 0 H ARG A 25 -4.846 -3.815 4.821 1.00 0.00 H new ATOM 0 HA ARG A 25 -2.645 -3.795 6.819 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.083 -6.006 5.436 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.356 -6.135 5.706 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -3.617 -7.260 7.463 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -2.647 -5.949 8.107 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.868 -6.166 9.210 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.611 -4.584 8.503 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.924 -5.989 6.441 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.607 -5.467 9.943 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.361 -5.464 9.734 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.260 -5.897 6.186 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.299 -5.708 7.603 1.00 0.00 H new ATOM 390 N GLY A 26 -1.308 -2.982 4.761 1.00 0.00 N ATOM 391 CA GLY A 26 -0.601 -2.420 3.639 1.00 0.00 C ATOM 392 C GLY A 26 0.507 -1.593 4.197 1.00 0.00 C ATOM 393 O GLY A 26 0.322 -0.841 5.147 1.00 0.00 O ATOM 0 H GLY A 26 -0.930 -2.699 5.665 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.209 -3.208 2.996 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.267 -1.811 3.028 1.00 0.00 H new ATOM 397 N LYS A 27 1.710 -1.752 3.605 1.00 0.00 N ATOM 398 CA LYS A 27 2.960 -1.150 3.999 1.00 0.00 C ATOM 399 C LYS A 27 3.646 -0.912 2.677 1.00 0.00 C ATOM 400 O LYS A 27 3.276 -1.501 1.664 1.00 0.00 O ATOM 401 CB LYS A 27 3.737 -2.086 4.977 1.00 0.00 C ATOM 402 CG LYS A 27 5.244 -1.845 5.181 1.00 0.00 C ATOM 403 CD LYS A 27 5.879 -2.719 6.274 1.00 0.00 C ATOM 404 CE LYS A 27 5.522 -2.276 7.701 1.00 0.00 C ATOM 405 NZ LYS A 27 6.206 -3.128 8.701 1.00 0.00 N ATOM 0 H LYS A 27 1.819 -2.349 2.785 1.00 0.00 H new ATOM 0 HA LYS A 27 2.867 -0.222 4.564 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.255 -2.020 5.953 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.609 -3.111 4.627 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.761 -2.028 4.239 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.402 -0.796 5.432 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.560 -3.752 6.133 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.963 -2.701 6.158 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.809 -1.235 7.846 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.443 -2.332 7.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.951 -2.812 9.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 5.912 -4.117 8.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.236 -3.054 8.574 1.00 0.00 H new ATOM 419 N CYS A 28 4.667 -0.020 2.660 1.00 0.00 N ATOM 420 CA CYS A 28 5.371 0.421 1.471 1.00 0.00 C ATOM 421 C CYS A 28 6.810 0.020 1.642 1.00 0.00 C ATOM 422 O CYS A 28 7.218 -0.451 2.704 1.00 0.00 O ATOM 423 CB CYS A 28 5.128 1.970 1.264 1.00 0.00 C ATOM 424 SG CYS A 28 6.393 3.245 1.621 1.00 0.00 S ATOM 0 H CYS A 28 5.021 0.416 3.512 1.00 0.00 H new ATOM 0 HA CYS A 28 5.008 -0.045 0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 28 4.847 2.100 0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 28 4.255 2.227 1.864 1.00 0.00 H new ATOM 429 N MET A 29 7.622 0.213 0.570 1.00 0.00 N ATOM 430 CA MET A 29 9.023 -0.144 0.509 1.00 0.00 C ATOM 431 C MET A 29 9.811 1.147 0.584 1.00 0.00 C ATOM 432 O MET A 29 9.541 1.990 1.438 1.00 0.00 O ATOM 433 CB MET A 29 9.315 -1.002 -0.753 1.00 0.00 C ATOM 434 CG MET A 29 10.500 -1.968 -0.569 1.00 0.00 C ATOM 435 SD MET A 29 10.970 -2.852 -2.086 1.00 0.00 S ATOM 436 CE MET A 29 12.398 -3.692 -1.343 1.00 0.00 C ATOM 0 H MET A 29 7.286 0.638 -0.294 1.00 0.00 H new ATOM 0 HA MET A 29 9.324 -0.777 1.343 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.424 -1.575 -1.009 1.00 0.00 H new ATOM 0 HB3 MET A 29 9.521 -0.340 -1.594 1.00 0.00 H new ATOM 0 HG2 MET A 29 11.361 -1.407 -0.205 1.00 0.00 H new ATOM 0 HG3 MET A 29 10.246 -2.697 0.201 1.00 0.00 H new ATOM 0 HE1 MET A 29 12.880 -4.321 -2.092 1.00 0.00 H new ATOM 0 HE2 MET A 29 13.109 -2.949 -0.980 1.00 0.00 H new ATOM 0 HE3 MET A 29 12.063 -4.311 -0.511 1.00 0.00 H new ATOM 446 N ASN A 30 10.799 1.342 -0.325 1.00 0.00 N ATOM 447 CA ASN A 30 11.599 2.548 -0.473 1.00 0.00 C ATOM 448 C ASN A 30 10.942 3.609 -1.347 1.00 0.00 C ATOM 449 O ASN A 30 11.090 4.802 -1.088 1.00 0.00 O ATOM 450 CB ASN A 30 13.063 2.235 -0.924 1.00 0.00 C ATOM 451 CG ASN A 30 13.145 1.193 -2.061 1.00 0.00 C ATOM 452 OD1 ASN A 30 12.803 1.471 -3.216 1.00 0.00 O ATOM 453 ND2 ASN A 30 13.625 -0.039 -1.707 1.00 0.00 N ATOM 0 H ASN A 30 11.058 0.620 -0.997 1.00 0.00 H new ATOM 0 HA ASN A 30 11.658 2.984 0.524 1.00 0.00 H new ATOM 0 HB2 ASN A 30 13.539 3.159 -1.253 1.00 0.00 H new ATOM 0 HB3 ASN A 30 13.630 1.872 -0.067 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.713 -0.773 -2.409 1.00 0.00 H new ATOM 0 HD22 ASN A 30 13.895 -0.223 -0.741 1.00 0.00 H new ATOM 460 N LYS A 31 10.228 3.178 -2.417 1.00 0.00 N ATOM 461 CA LYS A 31 9.744 4.038 -3.480 1.00 0.00 C ATOM 462 C LYS A 31 8.314 3.757 -3.875 1.00 0.00 C ATOM 463 O LYS A 31 7.767 4.560 -4.627 1.00 0.00 O ATOM 464 CB LYS A 31 10.595 3.886 -4.773 1.00 0.00 C ATOM 465 CG LYS A 31 12.014 4.469 -4.666 1.00 0.00 C ATOM 466 CD LYS A 31 12.964 4.109 -5.827 1.00 0.00 C ATOM 467 CE LYS A 31 12.674 4.791 -7.177 1.00 0.00 C ATOM 468 NZ LYS A 31 11.529 4.180 -7.893 1.00 0.00 N ATOM 0 H LYS A 31 9.977 2.198 -2.550 1.00 0.00 H new ATOM 0 HA LYS A 31 9.820 5.044 -3.067 1.00 0.00 H new ATOM 0 HB2 LYS A 31 10.667 2.828 -5.025 1.00 0.00 H new ATOM 0 HB3 LYS A 31 10.075 4.375 -5.597 1.00 0.00 H new ATOM 0 HG2 LYS A 31 11.939 5.555 -4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 31 12.461 4.126 -3.733 1.00 0.00 H new ATOM 0 HD2 LYS A 31 13.982 4.360 -5.528 1.00 0.00 H new ATOM 0 HD3 LYS A 31 12.932 3.029 -5.974 1.00 0.00 H new ATOM 0 HE2 LYS A 31 12.469 5.848 -7.009 1.00 0.00 H new ATOM 0 HE3 LYS A 31 13.562 4.735 -7.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.692 4.234 -8.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.434 3.184 -7.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.656 4.693 -7.654 1.00 0.00 H new ATOM 482 N LYS A 32 7.668 2.629 -3.459 1.00 0.00 N ATOM 483 CA LYS A 32 6.397 2.232 -4.034 1.00 0.00 C ATOM 484 C LYS A 32 5.495 1.772 -2.942 1.00 0.00 C ATOM 485 O LYS A 32 5.947 1.335 -1.885 1.00 0.00 O ATOM 486 CB LYS A 32 6.496 1.178 -5.160 1.00 0.00 C ATOM 487 CG LYS A 32 6.827 -0.261 -4.737 1.00 0.00 C ATOM 488 CD LYS A 32 7.025 -1.167 -5.957 1.00 0.00 C ATOM 489 CE LYS A 32 7.320 -2.632 -5.605 1.00 0.00 C ATOM 490 NZ LYS A 32 6.183 -3.260 -4.888 1.00 0.00 N ATOM 0 H LYS A 32 8.020 2.002 -2.736 1.00 0.00 H new ATOM 0 HA LYS A 32 5.986 3.113 -4.527 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.547 1.164 -5.696 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.257 1.507 -5.867 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.731 -0.265 -4.128 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.022 -0.654 -4.116 1.00 0.00 H new ATOM 0 HD2 LYS A 32 6.129 -1.126 -6.576 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.846 -0.776 -6.558 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.529 -3.191 -6.517 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.216 -2.685 -4.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.373 -4.274 -4.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 6.064 -2.806 -3.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.313 -3.141 -5.445 1.00 0.00 H new HETATM 504 N ABA A 33 4.161 1.831 -3.213 1.00 0.00 N HETATM 505 CA ABA A 33 3.084 1.445 -2.334 1.00 0.00 C HETATM 506 C ABA A 33 2.787 -0.012 -2.602 1.00 0.00 C HETATM 507 O ABA A 33 2.926 -0.479 -3.733 1.00 0.00 O HETATM 508 CB ABA A 33 1.876 2.370 -2.622 1.00 0.00 C HETATM 509 CG ABA A 33 0.645 2.124 -1.754 1.00 0.00 C HETATM 0 HG3 ABA A 33 0.904 2.271 -0.705 1.00 0.00 H new HETATM 0 HG2 ABA A 33 0.294 1.103 -1.901 1.00 0.00 H new HETATM 0 HG1 ABA A 33 -0.143 2.822 -2.034 1.00 0.00 H new HETATM 0 HB3 ABA A 33 1.592 2.254 -3.668 1.00 0.00 H new HETATM 0 HB2 ABA A 33 2.192 3.405 -2.490 1.00 0.00 H new HETATM 0 HA ABA A 33 3.334 1.553 -1.279 1.00 0.00 H new ATOM 517 N ARG A 34 2.399 -0.769 -1.547 1.00 0.00 N ATOM 518 CA ARG A 34 2.118 -2.183 -1.646 1.00 0.00 C ATOM 519 C ARG A 34 0.919 -2.442 -0.769 1.00 0.00 C ATOM 520 O ARG A 34 0.342 -1.521 -0.191 1.00 0.00 O ATOM 521 CB ARG A 34 3.347 -3.067 -1.286 1.00 0.00 C ATOM 522 CG ARG A 34 3.441 -4.350 -2.129 1.00 0.00 C ATOM 523 CD ARG A 34 4.674 -5.196 -1.790 1.00 0.00 C ATOM 524 NE ARG A 34 4.746 -6.342 -2.768 1.00 0.00 N ATOM 525 CZ ARG A 34 4.955 -7.651 -2.422 1.00 0.00 C ATOM 526 NH1 ARG A 34 5.061 -8.032 -1.118 1.00 0.00 N ATOM 527 NH2 ARG A 34 5.052 -8.591 -3.407 1.00 0.00 N ATOM 0 H ARG A 34 2.278 -0.393 -0.607 1.00 0.00 H new ATOM 0 HA ARG A 34 1.897 -2.462 -2.676 1.00 0.00 H new ATOM 0 HB2 ARG A 34 4.258 -2.484 -1.422 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.295 -3.337 -0.231 1.00 0.00 H new ATOM 0 HG2 ARG A 34 2.543 -4.947 -1.974 1.00 0.00 H new ATOM 0 HG3 ARG A 34 3.468 -4.084 -3.186 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.578 -4.590 -1.848 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.608 -5.572 -0.769 1.00 0.00 H new ATOM 0 HE ARG A 34 4.631 -6.127 -3.758 1.00 0.00 H new ATOM 0 HH11 ARG A 34 4.985 -7.337 -0.376 1.00 0.00 H new ATOM 0 HH12 ARG A 34 5.217 -9.013 -0.884 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.969 -8.315 -4.385 1.00 0.00 H new ATOM 0 HH22 ARG A 34 5.208 -9.569 -3.165 1.00 0.00 H new ATOM 541 N CYS A 35 0.515 -3.731 -0.666 1.00 0.00 N ATOM 542 CA CYS A 35 -0.619 -4.186 0.091 1.00 0.00 C ATOM 543 C CYS A 35 -0.168 -5.521 0.615 1.00 0.00 C ATOM 544 O CYS A 35 0.749 -6.137 0.076 1.00 0.00 O ATOM 545 CB CYS A 35 -1.929 -4.251 -0.746 1.00 0.00 C ATOM 546 SG CYS A 35 -3.421 -3.968 0.255 1.00 0.00 S ATOM 0 H CYS A 35 1.006 -4.492 -1.135 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.895 -3.500 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.884 -3.507 -1.541 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.999 -5.227 -1.227 1.00 0.00 H new ATOM 551 N TYR A 36 -0.771 -5.973 1.735 1.00 0.00 N ATOM 552 CA TYR A 36 -0.266 -7.090 2.505 1.00 0.00 C ATOM 553 C TYR A 36 -1.456 -7.832 3.049 1.00 0.00 C ATOM 554 O TYR A 36 -1.664 -7.916 4.258 1.00 0.00 O ATOM 555 CB TYR A 36 0.686 -6.590 3.633 1.00 0.00 C ATOM 556 CG TYR A 36 2.087 -6.421 3.103 1.00 0.00 C ATOM 557 CD1 TYR A 36 2.839 -7.533 2.680 1.00 0.00 C ATOM 558 CD2 TYR A 36 2.668 -5.147 3.020 1.00 0.00 C ATOM 559 CE1 TYR A 36 4.142 -7.368 2.192 1.00 0.00 C ATOM 560 CE2 TYR A 36 3.966 -4.975 2.531 1.00 0.00 C ATOM 561 CZ TYR A 36 4.708 -6.088 2.115 1.00 0.00 C ATOM 562 OH TYR A 36 6.023 -5.921 1.627 1.00 0.00 O ATOM 0 H TYR A 36 -1.622 -5.561 2.117 1.00 0.00 H new ATOM 0 HA TYR A 36 0.327 -7.762 1.884 1.00 0.00 H new ATOM 0 HB2 TYR A 36 0.324 -5.641 4.029 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.686 -7.301 4.459 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.408 -8.522 2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 36 2.103 -4.284 3.339 1.00 0.00 H new ATOM 0 HE1 TYR A 36 4.712 -8.229 1.874 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.396 -3.986 2.474 1.00 0.00 H new ATOM 0 HH TYR A 36 6.258 -4.970 1.640 1.00 0.00 H new ATOM 572 N SER A 37 -2.255 -8.431 2.131 1.00 0.00 N ATOM 573 CA SER A 37 -3.427 -9.228 2.442 1.00 0.00 C ATOM 574 C SER A 37 -3.022 -10.660 2.838 1.00 0.00 C ATOM 575 O SER A 37 -3.769 -11.274 3.648 1.00 0.00 O ATOM 576 CB SER A 37 -4.398 -9.341 1.245 1.00 0.00 C ATOM 577 OG SER A 37 -4.855 -8.055 0.848 1.00 0.00 O ATOM 578 OXT SER A 37 -1.999 -11.170 2.309 1.00 0.00 O ATOM 0 H SER A 37 -2.080 -8.359 1.129 1.00 0.00 H new ATOM 0 HA SER A 37 -3.925 -8.717 3.266 1.00 0.00 H new ATOM 0 HB2 SER A 37 -3.898 -9.829 0.409 1.00 0.00 H new ATOM 0 HB3 SER A 37 -5.248 -9.967 1.517 1.00 0.00 H new ATOM 0 HG SER A 37 -5.467 -8.146 0.088 1.00 0.00 H new TER 584 SER A 37