USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 282 hydrogens (6 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 Set 1.1: A 4 ASN : amide:sc= -0.408 X(o=-0.41,f=-0.35) USER MOD Set 1.2: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 18 GLN : amide:sc= -0.688 K(o=-0.69,f=-4.1!) USER MOD Set 2.2: A 24 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= -0.257 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 THR OG1 : rot 18:sc= 0.446 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0817) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 21 HIS : no HE2:sc= -1.75 K(o=-1.7,f=-2.9!) USER MOD Single : A 22 ASN : amide:sc= -0.124 X(o=-0.12,f=-0.2) USER MOD Single : A 23 THR OG1 : rot -172:sc= 1.29 USER MOD Single : A 27 LYS NZ :NH3+ 161:sc= -0.0363 (180deg=-0.408) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= 0.317 K(o=0.32,f=-4.3!) USER MOD Single : A 31 LYS NZ :NH3+ -159:sc= -0.0616 (180deg=-0.421) 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 -0.315 0.918 0.634 1.00 20.00 N HETATM 2 CA PCA A 1 1.125 1.245 0.778 1.00 20.00 C HETATM 3 CB PCA A 1 1.823 -0.086 0.526 1.00 20.00 C HETATM 4 CG PCA A 1 0.778 -1.087 1.050 1.00 20.00 C HETATM 5 CD PCA A 1 -0.543 -0.356 0.779 1.00 20.00 C HETATM 6 OE PCA A 1 -1.623 -0.907 0.706 1.00 20.00 O HETATM 7 C PCA A 1 1.599 2.366 -0.142 1.00 20.00 C HETATM 8 O PCA A 1 0.918 2.742 -1.074 1.00 20.00 O HETATM 0 H2 PCA A 1 -0.564 0.149 1.289 1.00 20.00 H new HETATM 0 HA PCA A 1 1.355 1.653 1.762 1.00 20.00 H new HETATM 0 HB2 PCA A 1 2.044 -0.239 -0.530 1.00 20.00 H new HETATM 0 HB3 PCA A 1 2.768 -0.161 1.063 1.00 20.00 H new HETATM 0 HG2 PCA A 1 0.830 -2.041 0.525 1.00 20.00 H new HETATM 0 HG3 PCA A 1 0.915 -1.299 2.110 1.00 20.00 H new ATOM 15 N PHE A 2 2.763 2.869 0.153 1.00 20.00 N ATOM 16 CA PHE A 2 3.319 3.972 -0.678 1.00 20.00 C ATOM 17 C PHE A 2 4.134 3.429 -1.854 1.00 20.00 C ATOM 18 O PHE A 2 4.696 2.354 -1.780 1.00 20.00 O ATOM 19 CB PHE A 2 4.211 4.839 0.202 1.00 20.00 C ATOM 20 CG PHE A 2 3.437 5.220 1.464 1.00 20.00 C ATOM 21 CD1 PHE A 2 2.290 5.985 1.384 1.00 20.00 C ATOM 22 CD2 PHE A 2 3.881 4.796 2.704 1.00 20.00 C ATOM 23 CE1 PHE A 2 1.594 6.322 2.528 1.00 20.00 C ATOM 24 CE2 PHE A 2 3.187 5.131 3.849 1.00 20.00 C ATOM 25 CZ PHE A 2 2.042 5.894 3.761 1.00 20.00 C ATOM 0 H PHE A 2 3.352 2.567 0.929 1.00 20.00 H new ATOM 0 HA PHE A 2 2.494 4.556 -1.085 1.00 20.00 H new ATOM 0 HB2 PHE A 2 5.120 4.299 0.466 1.00 20.00 H new ATOM 0 HB3 PHE A 2 4.517 5.735 -0.338 1.00 20.00 H new ATOM 0 HD1 PHE A 2 1.935 6.322 0.421 1.00 20.00 H new ATOM 0 HD2 PHE A 2 4.778 4.198 2.776 1.00 20.00 H new ATOM 0 HE1 PHE A 2 0.698 6.921 2.458 1.00 20.00 H new ATOM 0 HE2 PHE A 2 3.540 4.796 4.813 1.00 20.00 H new ATOM 0 HZ PHE A 2 1.497 6.156 4.656 1.00 20.00 H new ATOM 35 N THR A 3 4.167 4.198 -2.911 1.00 20.00 N ATOM 36 CA THR A 3 4.928 3.805 -4.130 1.00 20.00 C ATOM 37 C THR A 3 5.491 5.095 -4.706 1.00 20.00 C ATOM 38 O THR A 3 4.792 6.078 -4.855 1.00 20.00 O ATOM 39 CB THR A 3 4.013 3.142 -5.184 1.00 20.00 C ATOM 40 OG1 THR A 3 2.891 3.998 -5.341 1.00 20.00 O ATOM 41 CG2 THR A 3 3.437 1.809 -4.717 1.00 20.00 C ATOM 0 H THR A 3 3.690 5.097 -2.980 1.00 20.00 H new ATOM 0 HA THR A 3 5.703 3.083 -3.873 1.00 20.00 H new ATOM 0 HB THR A 3 4.604 2.980 -6.085 1.00 20.00 H new ATOM 0 HG1 THR A 3 3.104 4.885 -4.983 1.00 20.00 H new ATOM 0 HG21 THR A 3 2.803 1.392 -5.500 1.00 20.00 H new ATOM 0 HG22 THR A 3 4.251 1.116 -4.502 1.00 20.00 H new ATOM 0 HG23 THR A 3 2.845 1.964 -3.815 1.00 20.00 H new ATOM 49 N ASN A 4 6.755 5.044 -5.013 1.00 20.00 N ATOM 50 CA ASN A 4 7.442 6.238 -5.582 1.00 20.00 C ATOM 51 C ASN A 4 7.194 6.338 -7.092 1.00 20.00 C ATOM 52 O ASN A 4 7.799 7.127 -7.789 1.00 20.00 O ATOM 53 CB ASN A 4 8.935 6.097 -5.282 1.00 20.00 C ATOM 54 CG ASN A 4 9.661 7.393 -5.654 1.00 20.00 C ATOM 55 OD1 ASN A 4 9.531 8.406 -4.996 1.00 20.00 O ATOM 56 ND2 ASN A 4 10.435 7.397 -6.705 1.00 20.00 N ATOM 0 H ASN A 4 7.347 4.222 -4.894 1.00 20.00 H new ATOM 0 HA ASN A 4 7.052 7.152 -5.133 1.00 20.00 H new ATOM 0 HB2 ASN A 4 9.084 5.876 -4.225 1.00 20.00 H new ATOM 0 HB3 ASN A 4 9.351 5.261 -5.844 1.00 20.00 H new ATOM 0 HD21 ASN A 4 10.929 8.249 -6.972 1.00 20.00 H new ATOM 0 HD22 ASN A 4 10.546 6.548 -7.260 1.00 20.00 H new ATOM 63 N VAL A 5 6.295 5.516 -7.554 1.00 20.00 N ATOM 64 CA VAL A 5 5.951 5.506 -9.002 1.00 20.00 C ATOM 65 C VAL A 5 5.080 6.710 -9.355 1.00 20.00 C ATOM 66 O VAL A 5 4.149 6.989 -8.634 1.00 20.00 O ATOM 67 CB VAL A 5 5.213 4.193 -9.290 1.00 20.00 C ATOM 68 CG1 VAL A 5 4.599 4.206 -10.686 1.00 20.00 C ATOM 69 CG2 VAL A 5 6.204 3.033 -9.191 1.00 20.00 C ATOM 0 H VAL A 5 5.779 4.845 -6.985 1.00 20.00 H new ATOM 0 HA VAL A 5 6.853 5.573 -9.611 1.00 20.00 H new ATOM 0 HB VAL A 5 4.412 4.076 -8.560 1.00 20.00 H new ATOM 0 HG11 VAL A 5 4.082 3.263 -10.865 1.00 20.00 H new ATOM 0 HG12 VAL A 5 3.889 5.030 -10.764 1.00 20.00 H new ATOM 0 HG13 VAL A 5 5.386 4.334 -11.429 1.00 20.00 H new ATOM 0 HG21 VAL A 5 5.688 2.095 -9.394 1.00 20.00 H new ATOM 0 HG22 VAL A 5 7.002 3.173 -9.920 1.00 20.00 H new ATOM 0 HG23 VAL A 5 6.630 3.003 -8.188 1.00 20.00 H new ATOM 79 N SER A 6 5.375 7.402 -10.426 1.00 20.00 N ATOM 80 CA SER A 6 4.525 8.581 -10.786 1.00 20.00 C ATOM 81 C SER A 6 3.432 8.079 -11.732 1.00 20.00 C ATOM 82 O SER A 6 3.395 6.902 -12.025 1.00 20.00 O ATOM 83 CB SER A 6 5.381 9.637 -11.488 1.00 20.00 C ATOM 84 OG SER A 6 5.822 8.971 -12.661 1.00 20.00 O ATOM 0 H SER A 6 6.152 7.208 -11.057 1.00 20.00 H new ATOM 0 HA SER A 6 4.086 9.033 -9.897 1.00 20.00 H new ATOM 0 HB2 SER A 6 4.803 10.530 -11.725 1.00 20.00 H new ATOM 0 HB3 SER A 6 6.218 9.955 -10.867 1.00 20.00 H new ATOM 0 HG SER A 6 6.386 9.575 -13.188 1.00 20.00 H new ATOM 90 N CYS A 7 2.570 8.944 -12.202 1.00 20.00 N ATOM 91 CA CYS A 7 1.510 8.424 -13.122 1.00 20.00 C ATOM 92 C CYS A 7 0.990 9.469 -14.107 1.00 20.00 C ATOM 93 O CYS A 7 1.545 10.536 -14.274 1.00 20.00 O ATOM 94 CB CYS A 7 0.315 7.938 -12.321 1.00 20.00 C ATOM 95 SG CYS A 7 -0.741 9.275 -11.702 1.00 20.00 S ATOM 0 H CYS A 7 2.549 9.944 -12.002 1.00 20.00 H new ATOM 0 HA CYS A 7 1.984 7.619 -13.684 1.00 20.00 H new ATOM 0 HB2 CYS A 7 -0.283 7.274 -12.945 1.00 20.00 H new ATOM 0 HB3 CYS A 7 0.671 7.348 -11.477 1.00 20.00 H new ATOM 100 N THR A 8 -0.092 9.073 -14.726 1.00 20.00 N ATOM 101 CA THR A 8 -0.815 9.896 -15.735 1.00 20.00 C ATOM 102 C THR A 8 -2.306 9.550 -15.580 1.00 20.00 C ATOM 103 O THR A 8 -3.156 10.418 -15.586 1.00 20.00 O ATOM 104 CB THR A 8 -0.322 9.536 -17.146 1.00 20.00 C ATOM 105 OG1 THR A 8 -0.504 8.132 -17.261 1.00 20.00 O ATOM 106 CG2 THR A 8 1.192 9.743 -17.287 1.00 20.00 C ATOM 0 H THR A 8 -0.523 8.163 -14.561 1.00 20.00 H new ATOM 0 HA THR A 8 -0.643 10.962 -15.588 1.00 20.00 H new ATOM 0 HB THR A 8 -0.851 10.145 -17.879 1.00 20.00 H new ATOM 0 HG1 THR A 8 -0.208 7.835 -18.147 1.00 20.00 H new ATOM 0 HG21 THR A 8 1.503 9.478 -18.298 1.00 20.00 H new ATOM 0 HG22 THR A 8 1.436 10.788 -17.094 1.00 20.00 H new ATOM 0 HG23 THR A 8 1.714 9.110 -16.569 1.00 20.00 H new ATOM 114 N THR A 9 -2.578 8.277 -15.442 1.00 20.00 N ATOM 115 CA THR A 9 -3.982 7.793 -15.275 1.00 20.00 C ATOM 116 C THR A 9 -3.967 6.628 -14.275 1.00 20.00 C ATOM 117 O THR A 9 -3.073 5.807 -14.293 1.00 20.00 O ATOM 118 CB THR A 9 -4.533 7.322 -16.644 1.00 20.00 C ATOM 119 OG1 THR A 9 -3.591 6.366 -17.110 1.00 20.00 O ATOM 120 CG2 THR A 9 -4.486 8.440 -17.696 1.00 20.00 C ATOM 0 H THR A 9 -1.873 7.540 -15.438 1.00 20.00 H new ATOM 0 HA THR A 9 -4.624 8.592 -14.903 1.00 20.00 H new ATOM 0 HB THR A 9 -5.557 6.971 -16.518 1.00 20.00 H new ATOM 0 HG1 THR A 9 -3.879 6.020 -17.981 1.00 20.00 H new ATOM 0 HG21 THR A 9 -4.881 8.067 -18.641 1.00 20.00 H new ATOM 0 HG22 THR A 9 -5.088 9.283 -17.358 1.00 20.00 H new ATOM 0 HG23 THR A 9 -3.455 8.764 -17.837 1.00 20.00 H new ATOM 128 N SER A 10 -4.964 6.582 -13.429 1.00 20.00 N ATOM 129 CA SER A 10 -5.072 5.501 -12.395 1.00 20.00 C ATOM 130 C SER A 10 -4.898 4.084 -12.960 1.00 20.00 C ATOM 131 O SER A 10 -4.568 3.158 -12.244 1.00 20.00 O ATOM 132 CB SER A 10 -6.438 5.638 -11.735 1.00 20.00 C ATOM 133 OG SER A 10 -7.348 5.476 -12.812 1.00 20.00 O ATOM 0 H SER A 10 -5.725 7.261 -13.409 1.00 20.00 H new ATOM 0 HA SER A 10 -4.258 5.629 -11.681 1.00 20.00 H new ATOM 0 HB2 SER A 10 -6.589 4.881 -10.966 1.00 20.00 H new ATOM 0 HB3 SER A 10 -6.555 6.609 -11.254 1.00 20.00 H new ATOM 0 HG SER A 10 -8.266 5.548 -12.478 1.00 20.00 H new ATOM 139 N LYS A 11 -5.127 3.958 -14.239 1.00 20.00 N ATOM 140 CA LYS A 11 -4.986 2.630 -14.907 1.00 20.00 C ATOM 141 C LYS A 11 -3.614 2.027 -14.580 1.00 20.00 C ATOM 142 O LYS A 11 -3.454 0.832 -14.426 1.00 20.00 O ATOM 143 CB LYS A 11 -5.130 2.838 -16.415 1.00 20.00 C ATOM 144 CG LYS A 11 -6.603 3.080 -16.762 1.00 20.00 C ATOM 145 CD LYS A 11 -7.323 1.721 -16.852 1.00 20.00 C ATOM 146 CE LYS A 11 -8.751 1.939 -17.366 1.00 20.00 C ATOM 147 NZ LYS A 11 -9.567 2.670 -16.356 1.00 20.00 N ATOM 0 H LYS A 11 -5.407 4.722 -14.854 1.00 20.00 H new ATOM 0 HA LYS A 11 -5.754 1.942 -14.553 1.00 20.00 H new ATOM 0 HB2 LYS A 11 -4.526 3.687 -16.734 1.00 20.00 H new ATOM 0 HB3 LYS A 11 -4.759 1.964 -16.950 1.00 20.00 H new ATOM 0 HG2 LYS A 11 -7.072 3.705 -16.002 1.00 20.00 H new ATOM 0 HG3 LYS A 11 -6.685 3.614 -17.709 1.00 20.00 H new ATOM 0 HD2 LYS A 11 -6.781 1.053 -17.521 1.00 20.00 H new ATOM 0 HD3 LYS A 11 -7.345 1.242 -15.873 1.00 20.00 H new ATOM 0 HE2 LYS A 11 -8.725 2.504 -18.298 1.00 20.00 H new ATOM 0 HE3 LYS A 11 -9.214 0.978 -17.588 1.00 20.00 H new ATOM 0 HZ1 LYS A 11 -10.561 2.689 -16.661 1.00 20.00 H new ATOM 0 HZ2 LYS A 11 -9.496 2.188 -15.437 1.00 20.00 H new ATOM 0 HZ3 LYS A 11 -9.214 3.644 -16.264 1.00 20.00 H new ATOM 161 N GLU A 12 -2.652 2.898 -14.474 1.00 20.00 N ATOM 162 CA GLU A 12 -1.270 2.451 -14.165 1.00 20.00 C ATOM 163 C GLU A 12 -1.082 2.061 -12.710 1.00 20.00 C ATOM 164 O GLU A 12 -0.412 1.088 -12.420 1.00 20.00 O ATOM 165 CB GLU A 12 -0.352 3.606 -14.587 1.00 20.00 C ATOM 166 CG GLU A 12 1.031 3.512 -13.934 1.00 20.00 C ATOM 167 CD GLU A 12 1.959 4.498 -14.662 1.00 20.00 C ATOM 168 OE1 GLU A 12 1.455 5.549 -15.024 1.00 20.00 O ATOM 169 OE2 GLU A 12 3.117 4.144 -14.815 1.00 20.00 O ATOM 0 H GLU A 12 -2.765 3.905 -14.589 1.00 20.00 H new ATOM 0 HA GLU A 12 -1.031 1.538 -14.710 1.00 20.00 H new ATOM 0 HB2 GLU A 12 -0.241 3.603 -15.671 1.00 20.00 H new ATOM 0 HB3 GLU A 12 -0.816 4.555 -14.317 1.00 20.00 H new ATOM 0 HG2 GLU A 12 0.971 3.756 -12.873 1.00 20.00 H new ATOM 0 HG3 GLU A 12 1.420 2.496 -14.006 1.00 20.00 H new ATOM 176 N CYS A 13 -1.672 2.815 -11.826 1.00 20.00 N ATOM 177 CA CYS A 13 -1.507 2.457 -10.392 1.00 20.00 C ATOM 178 C CYS A 13 -1.919 1.029 -10.109 1.00 20.00 C ATOM 179 O CYS A 13 -1.241 0.335 -9.388 1.00 20.00 O ATOM 180 CB CYS A 13 -2.355 3.306 -9.497 1.00 20.00 C ATOM 181 SG CYS A 13 -1.844 4.982 -9.113 1.00 20.00 S ATOM 0 H CYS A 13 -2.243 3.637 -12.024 1.00 20.00 H new ATOM 0 HA CYS A 13 -0.446 2.609 -10.192 1.00 20.00 H new ATOM 0 HB2 CYS A 13 -3.346 3.363 -9.946 1.00 20.00 H new ATOM 0 HB3 CYS A 13 -2.464 2.774 -8.552 1.00 20.00 H new ATOM 186 N TRP A 14 -3.014 0.627 -10.690 1.00 20.00 N ATOM 187 CA TRP A 14 -3.492 -0.767 -10.453 1.00 20.00 C ATOM 188 C TRP A 14 -2.467 -1.842 -10.776 1.00 20.00 C ATOM 189 O TRP A 14 -2.199 -2.678 -9.935 1.00 20.00 O ATOM 190 CB TRP A 14 -4.761 -0.976 -11.271 1.00 20.00 C ATOM 191 CG TRP A 14 -5.878 -0.367 -10.425 1.00 20.00 C ATOM 192 CD1 TRP A 14 -5.917 0.915 -9.971 1.00 20.00 C ATOM 193 CD2 TRP A 14 -6.972 -1.021 -9.992 1.00 20.00 C ATOM 194 NE1 TRP A 14 -7.041 0.945 -9.287 1.00 20.00 N ATOM 195 CE2 TRP A 14 -7.751 -0.173 -9.239 1.00 20.00 C ATOM 196 CE3 TRP A 14 -7.367 -2.328 -10.193 1.00 20.00 C ATOM 197 CZ2 TRP A 14 -8.929 -0.631 -8.684 1.00 20.00 C ATOM 198 CZ3 TRP A 14 -8.541 -2.789 -9.639 1.00 20.00 C ATOM 199 CH2 TRP A 14 -9.325 -1.939 -8.884 1.00 20.00 C ATOM 0 H TRP A 14 -3.593 1.192 -11.311 1.00 20.00 H new ATOM 0 HA TRP A 14 -3.683 -0.872 -9.385 1.00 20.00 H new ATOM 0 HB2 TRP A 14 -4.690 -0.487 -12.243 1.00 20.00 H new ATOM 0 HB3 TRP A 14 -4.940 -2.035 -11.459 1.00 20.00 H new ATOM 0 HD1 TRP A 14 -5.204 1.710 -10.132 1.00 20.00 H new ATOM 0 HE1 TRP A 14 -7.353 1.793 -8.814 1.00 20.00 H new ATOM 0 HE3 TRP A 14 -6.754 -2.991 -10.786 1.00 20.00 H new ATOM 0 HZ2 TRP A 14 -9.541 0.034 -8.093 1.00 20.00 H new ATOM 0 HZ3 TRP A 14 -8.848 -3.813 -9.795 1.00 20.00 H new ATOM 0 HH2 TRP A 14 -10.247 -2.297 -8.450 1.00 20.00 H new ATOM 210 N SER A 15 -1.917 -1.811 -11.958 1.00 20.00 N ATOM 211 CA SER A 15 -0.905 -2.853 -12.304 1.00 20.00 C ATOM 212 C SER A 15 0.202 -2.864 -11.242 1.00 20.00 C ATOM 213 O SER A 15 0.495 -3.880 -10.646 1.00 20.00 O ATOM 214 CB SER A 15 -0.283 -2.543 -13.657 1.00 20.00 C ATOM 215 OG SER A 15 -1.388 -2.480 -14.543 1.00 20.00 O ATOM 0 H SER A 15 -2.117 -1.126 -12.687 1.00 20.00 H new ATOM 0 HA SER A 15 -1.397 -3.825 -12.341 1.00 20.00 H new ATOM 0 HB2 SER A 15 0.265 -1.601 -13.637 1.00 20.00 H new ATOM 0 HB3 SER A 15 0.424 -3.317 -13.957 1.00 20.00 H new ATOM 0 HG SER A 15 -1.070 -2.280 -15.448 1.00 20.00 H new ATOM 221 N VAL A 16 0.782 -1.712 -11.032 1.00 20.00 N ATOM 222 CA VAL A 16 1.875 -1.600 -10.025 1.00 20.00 C ATOM 223 C VAL A 16 1.450 -2.158 -8.665 1.00 20.00 C ATOM 224 O VAL A 16 2.091 -3.042 -8.134 1.00 20.00 O ATOM 225 CB VAL A 16 2.259 -0.121 -9.898 1.00 20.00 C ATOM 226 CG1 VAL A 16 3.346 0.034 -8.824 1.00 20.00 C ATOM 227 CG2 VAL A 16 2.818 0.365 -11.242 1.00 20.00 C ATOM 0 H VAL A 16 0.546 -0.845 -11.514 1.00 20.00 H new ATOM 0 HA VAL A 16 2.729 -2.189 -10.357 1.00 20.00 H new ATOM 0 HB VAL A 16 1.381 0.463 -9.621 1.00 20.00 H new ATOM 0 HG11 VAL A 16 3.620 1.085 -8.733 1.00 20.00 H new ATOM 0 HG12 VAL A 16 2.967 -0.327 -7.868 1.00 20.00 H new ATOM 0 HG13 VAL A 16 4.224 -0.546 -9.108 1.00 20.00 H new ATOM 0 HG21 VAL A 16 3.094 1.416 -11.162 1.00 20.00 H new ATOM 0 HG22 VAL A 16 3.698 -0.223 -11.504 1.00 20.00 H new ATOM 0 HG23 VAL A 16 2.059 0.247 -12.016 1.00 20.00 H new ATOM 237 N CYS A 17 0.378 -1.637 -8.136 1.00 20.00 N ATOM 238 CA CYS A 17 -0.100 -2.124 -6.815 1.00 20.00 C ATOM 239 C CYS A 17 -0.267 -3.640 -6.785 1.00 20.00 C ATOM 240 O CYS A 17 0.258 -4.270 -5.894 1.00 20.00 O ATOM 241 CB CYS A 17 -1.441 -1.459 -6.479 1.00 20.00 C ATOM 242 SG CYS A 17 -1.451 0.344 -6.325 1.00 20.00 S ATOM 0 H CYS A 17 -0.184 -0.899 -8.560 1.00 20.00 H new ATOM 0 HA CYS A 17 0.655 -1.859 -6.075 1.00 20.00 H new ATOM 0 HB2 CYS A 17 -2.159 -1.737 -7.251 1.00 20.00 H new ATOM 0 HB3 CYS A 17 -1.802 -1.881 -5.541 1.00 20.00 H new ATOM 247 N GLN A 18 -0.966 -4.206 -7.731 1.00 20.00 N ATOM 248 CA GLN A 18 -1.141 -5.687 -7.721 1.00 20.00 C ATOM 249 C GLN A 18 0.201 -6.425 -7.737 1.00 20.00 C ATOM 250 O GLN A 18 0.418 -7.320 -6.946 1.00 20.00 O ATOM 251 CB GLN A 18 -1.951 -6.109 -8.950 1.00 20.00 C ATOM 252 CG GLN A 18 -3.410 -5.630 -8.842 1.00 20.00 C ATOM 253 CD GLN A 18 -4.199 -6.573 -7.914 1.00 20.00 C ATOM 254 OE1 GLN A 18 -3.730 -6.999 -6.877 1.00 20.00 O ATOM 255 NE2 GLN A 18 -5.408 -6.934 -8.249 1.00 20.00 N ATOM 0 H GLN A 18 -1.419 -3.715 -8.502 1.00 20.00 H new ATOM 0 HA GLN A 18 -1.662 -5.951 -6.801 1.00 20.00 H new ATOM 0 HB2 GLN A 18 -1.495 -5.696 -9.850 1.00 20.00 H new ATOM 0 HB3 GLN A 18 -1.927 -7.194 -9.050 1.00 20.00 H new ATOM 0 HG2 GLN A 18 -3.441 -4.612 -8.453 1.00 20.00 H new ATOM 0 HG3 GLN A 18 -3.870 -5.608 -9.830 1.00 20.00 H new ATOM 0 HE21 GLN A 18 -5.822 -6.589 -9.115 1.00 20.00 H new ATOM 0 HE22 GLN A 18 -5.939 -7.561 -7.645 1.00 20.00 H new ATOM 264 N ARG A 19 1.064 -6.031 -8.634 1.00 20.00 N ATOM 265 CA ARG A 19 2.403 -6.687 -8.732 1.00 20.00 C ATOM 266 C ARG A 19 3.193 -6.638 -7.414 1.00 20.00 C ATOM 267 O ARG A 19 3.675 -7.644 -6.935 1.00 20.00 O ATOM 268 CB ARG A 19 3.233 -5.990 -9.816 1.00 20.00 C ATOM 269 CG ARG A 19 2.656 -6.223 -11.222 1.00 20.00 C ATOM 270 CD ARG A 19 2.889 -7.679 -11.668 1.00 20.00 C ATOM 271 NE ARG A 19 2.274 -7.847 -13.019 1.00 20.00 N ATOM 272 CZ ARG A 19 2.652 -8.811 -13.817 1.00 20.00 C ATOM 273 NH1 ARG A 19 3.583 -9.648 -13.442 1.00 20.00 N ATOM 274 NH2 ARG A 19 2.079 -8.911 -14.986 1.00 20.00 N ATOM 0 H ARG A 19 0.900 -5.281 -9.306 1.00 20.00 H new ATOM 0 HA ARG A 19 2.223 -7.734 -8.976 1.00 20.00 H new ATOM 0 HB2 ARG A 19 3.270 -4.920 -9.612 1.00 20.00 H new ATOM 0 HB3 ARG A 19 4.259 -6.357 -9.780 1.00 20.00 H new ATOM 0 HG2 ARG A 19 1.589 -6.002 -11.224 1.00 20.00 H new ATOM 0 HG3 ARG A 19 3.124 -5.540 -11.931 1.00 20.00 H new ATOM 0 HD2 ARG A 19 3.955 -7.902 -11.703 1.00 20.00 H new ATOM 0 HD3 ARG A 19 2.442 -8.373 -10.956 1.00 20.00 H new ATOM 0 HE ARG A 19 1.547 -7.199 -13.324 1.00 20.00 H new ATOM 0 HH11 ARG A 19 4.017 -9.550 -12.524 1.00 20.00 H new ATOM 0 HH12 ARG A 19 3.876 -10.399 -14.067 1.00 20.00 H new ATOM 0 HH21 ARG A 19 1.355 -8.246 -15.258 1.00 20.00 H new ATOM 0 HH22 ARG A 19 2.356 -9.654 -15.628 1.00 20.00 H new ATOM 288 N LEU A 20 3.301 -5.456 -6.870 1.00 20.00 N ATOM 289 CA LEU A 20 4.051 -5.271 -5.592 1.00 20.00 C ATOM 290 C LEU A 20 3.382 -5.775 -4.311 1.00 20.00 C ATOM 291 O LEU A 20 4.008 -6.465 -3.531 1.00 20.00 O ATOM 292 CB LEU A 20 4.354 -3.780 -5.397 1.00 20.00 C ATOM 293 CG LEU A 20 5.620 -3.356 -6.158 1.00 20.00 C ATOM 294 CD1 LEU A 20 5.507 -3.695 -7.651 1.00 20.00 C ATOM 295 CD2 LEU A 20 5.794 -1.837 -6.017 1.00 20.00 C ATOM 0 H LEU A 20 2.899 -4.603 -7.259 1.00 20.00 H new ATOM 0 HA LEU A 20 4.938 -5.891 -5.721 1.00 20.00 H new ATOM 0 HB2 LEU A 20 3.506 -3.188 -5.741 1.00 20.00 H new ATOM 0 HB3 LEU A 20 4.479 -3.569 -4.335 1.00 20.00 H new ATOM 0 HG LEU A 20 6.472 -3.891 -5.739 1.00 20.00 H new ATOM 0 HD11 LEU A 20 6.417 -3.384 -8.165 1.00 20.00 H new ATOM 0 HD12 LEU A 20 5.372 -4.770 -7.771 1.00 20.00 H new ATOM 0 HD13 LEU A 20 4.652 -3.172 -8.079 1.00 20.00 H new ATOM 0 HD21 LEU A 20 6.689 -1.522 -6.553 1.00 20.00 H new ATOM 0 HD22 LEU A 20 4.924 -1.331 -6.435 1.00 20.00 H new ATOM 0 HD23 LEU A 20 5.892 -1.578 -4.963 1.00 20.00 H new ATOM 307 N HIS A 21 2.137 -5.431 -4.121 1.00 20.00 N ATOM 308 CA HIS A 21 1.413 -5.868 -2.892 1.00 20.00 C ATOM 309 C HIS A 21 0.080 -6.543 -3.219 1.00 20.00 C ATOM 310 O HIS A 21 -0.485 -6.354 -4.278 1.00 20.00 O ATOM 311 CB HIS A 21 1.166 -4.629 -2.023 1.00 20.00 C ATOM 312 CG HIS A 21 2.471 -3.832 -1.961 1.00 20.00 C ATOM 313 ND1 HIS A 21 3.630 -4.345 -1.714 1.00 20.00 N ATOM 314 CD2 HIS A 21 2.728 -2.480 -2.149 1.00 20.00 C ATOM 315 CE1 HIS A 21 4.534 -3.418 -1.744 1.00 20.00 C ATOM 316 NE2 HIS A 21 4.018 -2.245 -2.011 1.00 20.00 N ATOM 0 H HIS A 21 1.588 -4.864 -4.767 1.00 20.00 H new ATOM 0 HA HIS A 21 2.023 -6.603 -2.367 1.00 20.00 H new ATOM 0 HB2 HIS A 21 0.366 -4.020 -2.445 1.00 20.00 H new ATOM 0 HB3 HIS A 21 0.849 -4.922 -1.022 1.00 20.00 H new ATOM 0 HD1 HIS A 21 3.807 -5.331 -1.524 1.00 20.00 H new ATOM 0 HD2 HIS A 21 1.982 -1.732 -2.375 1.00 20.00 H new ATOM 0 HE1 HIS A 21 5.586 -3.592 -1.570 1.00 20.00 H new ATOM 324 N ASN A 22 -0.368 -7.316 -2.267 1.00 20.00 N ATOM 325 CA ASN A 22 -1.658 -8.048 -2.419 1.00 20.00 C ATOM 326 C ASN A 22 -2.838 -7.102 -2.149 1.00 20.00 C ATOM 327 O ASN A 22 -3.454 -7.143 -1.105 1.00 20.00 O ATOM 328 CB ASN A 22 -1.692 -9.209 -1.424 1.00 20.00 C ATOM 329 CG ASN A 22 -3.020 -9.954 -1.575 1.00 20.00 C ATOM 330 OD1 ASN A 22 -3.417 -10.337 -2.658 1.00 20.00 O ATOM 331 ND2 ASN A 22 -3.737 -10.175 -0.509 1.00 20.00 N ATOM 0 H ASN A 22 0.111 -7.473 -1.380 1.00 20.00 H new ATOM 0 HA ASN A 22 -1.740 -8.429 -3.437 1.00 20.00 H new ATOM 0 HB2 ASN A 22 -0.857 -9.886 -1.606 1.00 20.00 H new ATOM 0 HB3 ASN A 22 -1.583 -8.836 -0.406 1.00 20.00 H new ATOM 0 HD21 ASN A 22 -4.627 -10.667 -0.586 1.00 20.00 H new ATOM 0 HD22 ASN A 22 -3.408 -9.856 0.402 1.00 20.00 H new ATOM 338 N THR A 23 -3.118 -6.271 -3.115 1.00 20.00 N ATOM 339 CA THR A 23 -4.237 -5.304 -2.978 1.00 20.00 C ATOM 340 C THR A 23 -4.639 -4.885 -4.379 1.00 20.00 C ATOM 341 O THR A 23 -3.819 -4.835 -5.273 1.00 20.00 O ATOM 342 CB THR A 23 -3.784 -4.077 -2.170 1.00 20.00 C ATOM 343 OG1 THR A 23 -4.954 -3.269 -2.150 1.00 20.00 O ATOM 344 CG2 THR A 23 -2.772 -3.231 -2.947 1.00 20.00 C ATOM 0 H THR A 23 -2.613 -6.222 -4.000 1.00 20.00 H new ATOM 0 HA THR A 23 -5.077 -5.758 -2.452 1.00 20.00 H new ATOM 0 HB THR A 23 -3.356 -4.380 -1.214 1.00 20.00 H new ATOM 0 HG1 THR A 23 -4.740 -2.393 -1.765 1.00 20.00 H new ATOM 0 HG21 THR A 23 -2.475 -2.373 -2.344 1.00 20.00 H new ATOM 0 HG22 THR A 23 -1.894 -3.834 -3.177 1.00 20.00 H new ATOM 0 HG23 THR A 23 -3.225 -2.883 -3.875 1.00 20.00 H new ATOM 352 N SER A 24 -5.899 -4.593 -4.517 1.00 20.00 N ATOM 353 CA SER A 24 -6.432 -4.169 -5.839 1.00 20.00 C ATOM 354 C SER A 24 -6.677 -2.658 -5.898 1.00 20.00 C ATOM 355 O SER A 24 -6.615 -2.055 -6.951 1.00 20.00 O ATOM 356 CB SER A 24 -7.734 -4.919 -6.081 1.00 20.00 C ATOM 357 OG SER A 24 -7.336 -6.285 -6.056 1.00 20.00 O ATOM 0 H SER A 24 -6.588 -4.630 -3.766 1.00 20.00 H new ATOM 0 HA SER A 24 -5.698 -4.402 -6.611 1.00 20.00 H new ATOM 0 HB2 SER A 24 -8.473 -4.701 -5.310 1.00 20.00 H new ATOM 0 HB3 SER A 24 -8.182 -4.648 -7.037 1.00 20.00 H new ATOM 0 HG SER A 24 -8.118 -6.856 -6.204 1.00 20.00 H new ATOM 363 N ARG A 25 -6.949 -2.094 -4.752 1.00 20.00 N ATOM 364 CA ARG A 25 -7.212 -0.626 -4.674 1.00 20.00 C ATOM 365 C ARG A 25 -5.966 0.225 -4.906 1.00 20.00 C ATOM 366 O ARG A 25 -4.970 0.057 -4.229 1.00 20.00 O ATOM 367 CB ARG A 25 -7.768 -0.290 -3.301 1.00 20.00 C ATOM 368 CG ARG A 25 -9.008 -1.131 -3.048 1.00 20.00 C ATOM 369 CD ARG A 25 -9.694 -0.565 -1.822 1.00 20.00 C ATOM 370 NE ARG A 25 -10.796 -1.492 -1.453 1.00 20.00 N ATOM 371 CZ ARG A 25 -11.613 -1.186 -0.484 1.00 20.00 C ATOM 372 NH1 ARG A 25 -11.453 -0.060 0.160 1.00 20.00 N ATOM 373 NH2 ARG A 25 -12.566 -2.028 -0.191 1.00 20.00 N ATOM 0 H ARG A 25 -7.001 -2.589 -3.862 1.00 20.00 H new ATOM 0 HA ARG A 25 -7.922 -0.394 -5.468 1.00 20.00 H new ATOM 0 HB2 ARG A 25 -7.019 -0.485 -2.534 1.00 20.00 H new ATOM 0 HB3 ARG A 25 -8.015 0.770 -3.244 1.00 20.00 H new ATOM 0 HG2 ARG A 25 -9.675 -1.101 -3.910 1.00 20.00 H new ATOM 0 HG3 ARG A 25 -8.738 -2.175 -2.890 1.00 20.00 H new ATOM 0 HD2 ARG A 25 -8.986 -0.466 -0.999 1.00 20.00 H new ATOM 0 HD3 ARG A 25 -10.085 0.431 -2.028 1.00 20.00 H new ATOM 0 HE ARG A 25 -10.913 -2.370 -1.959 1.00 20.00 H new ATOM 0 HH11 ARG A 25 -10.694 0.571 -0.097 1.00 20.00 H new ATOM 0 HH12 ARG A 25 -12.087 0.188 0.919 1.00 20.00 H new ATOM 0 HH21 ARG A 25 -12.657 -2.898 -0.715 1.00 20.00 H new ATOM 0 HH22 ARG A 25 -13.220 -1.816 0.562 1.00 20.00 H new ATOM 387 N GLY A 26 -6.070 1.122 -5.854 1.00 20.00 N ATOM 388 CA GLY A 26 -4.915 2.012 -6.168 1.00 20.00 C ATOM 389 C GLY A 26 -5.373 3.293 -6.871 1.00 20.00 C ATOM 390 O GLY A 26 -6.239 3.257 -7.723 1.00 20.00 O ATOM 0 H GLY A 26 -6.903 1.275 -6.422 1.00 20.00 H new ATOM 0 HA2 GLY A 26 -4.390 2.268 -5.248 1.00 20.00 H new ATOM 0 HA3 GLY A 26 -4.206 1.480 -6.802 1.00 20.00 H new ATOM 394 N LYS A 27 -4.777 4.397 -6.495 1.00 20.00 N ATOM 395 CA LYS A 27 -5.146 5.708 -7.112 1.00 20.00 C ATOM 396 C LYS A 27 -3.879 6.531 -7.169 1.00 20.00 C ATOM 397 O LYS A 27 -2.865 6.116 -6.651 1.00 20.00 O ATOM 398 CB LYS A 27 -6.155 6.475 -6.259 1.00 20.00 C ATOM 399 CG LYS A 27 -7.413 5.643 -6.018 1.00 20.00 C ATOM 400 CD LYS A 27 -8.413 6.555 -5.306 1.00 20.00 C ATOM 401 CE LYS A 27 -9.668 5.768 -4.926 1.00 20.00 C ATOM 402 NZ LYS A 27 -9.326 4.737 -3.906 1.00 20.00 N ATOM 0 H LYS A 27 -4.047 4.447 -5.784 1.00 20.00 H new ATOM 0 HA LYS A 27 -5.591 5.530 -8.091 1.00 20.00 H new ATOM 0 HB2 LYS A 27 -5.702 6.740 -5.304 1.00 20.00 H new ATOM 0 HB3 LYS A 27 -6.421 7.408 -6.756 1.00 20.00 H new ATOM 0 HG2 LYS A 27 -7.823 5.280 -6.960 1.00 20.00 H new ATOM 0 HG3 LYS A 27 -7.187 4.767 -5.410 1.00 20.00 H new ATOM 0 HD2 LYS A 27 -7.956 6.979 -4.412 1.00 20.00 H new ATOM 0 HD3 LYS A 27 -8.681 7.390 -5.954 1.00 20.00 H new ATOM 0 HE2 LYS A 27 -10.427 6.444 -4.533 1.00 20.00 H new ATOM 0 HE3 LYS A 27 -10.092 5.292 -5.810 1.00 20.00 H new ATOM 0 HZ1 LYS A 27 -10.192 4.430 -3.419 1.00 20.00 H new ATOM 0 HZ2 LYS A 27 -8.883 3.920 -4.373 1.00 20.00 H new ATOM 0 HZ3 LYS A 27 -8.664 5.140 -3.213 1.00 20.00 H new ATOM 416 N CYS A 28 -3.955 7.677 -7.784 1.00 20.00 N ATOM 417 CA CYS A 28 -2.733 8.521 -7.868 1.00 20.00 C ATOM 418 C CYS A 28 -3.009 9.999 -7.616 1.00 20.00 C ATOM 419 O CYS A 28 -4.047 10.529 -7.963 1.00 20.00 O ATOM 420 CB CYS A 28 -2.134 8.328 -9.253 1.00 20.00 C ATOM 421 SG CYS A 28 -0.615 9.206 -9.689 1.00 20.00 S ATOM 0 H CYS A 28 -4.792 8.060 -8.224 1.00 20.00 H new ATOM 0 HA CYS A 28 -2.041 8.208 -7.086 1.00 20.00 H new ATOM 0 HB2 CYS A 28 -1.945 7.262 -9.383 1.00 20.00 H new ATOM 0 HB3 CYS A 28 -2.895 8.608 -9.981 1.00 20.00 H new ATOM 426 N MET A 29 -2.028 10.603 -7.003 1.00 20.00 N ATOM 427 CA MET A 29 -2.069 12.042 -6.656 1.00 20.00 C ATOM 428 C MET A 29 -1.091 12.588 -7.683 1.00 20.00 C ATOM 429 O MET A 29 -0.154 11.892 -8.030 1.00 20.00 O ATOM 430 CB MET A 29 -1.543 12.257 -5.236 1.00 20.00 C ATOM 431 CG MET A 29 -2.350 11.391 -4.266 1.00 20.00 C ATOM 432 SD MET A 29 -1.941 11.490 -2.504 1.00 20.00 S ATOM 433 CE MET A 29 -3.086 12.817 -2.053 1.00 20.00 C ATOM 0 H MET A 29 -1.168 10.133 -6.720 1.00 20.00 H new ATOM 0 HA MET A 29 -3.057 12.501 -6.674 1.00 20.00 H new ATOM 0 HB2 MET A 29 -0.486 11.996 -5.183 1.00 20.00 H new ATOM 0 HB3 MET A 29 -1.626 13.308 -4.960 1.00 20.00 H new ATOM 0 HG2 MET A 29 -3.402 11.651 -4.381 1.00 20.00 H new ATOM 0 HG3 MET A 29 -2.243 10.352 -4.577 1.00 20.00 H new ATOM 0 HE1 MET A 29 -2.990 13.034 -0.989 1.00 20.00 H new ATOM 0 HE2 MET A 29 -2.851 13.712 -2.629 1.00 20.00 H new ATOM 0 HE3 MET A 29 -4.108 12.505 -2.269 1.00 20.00 H new ATOM 443 N ASN A 30 -1.326 13.800 -8.116 1.00 20.00 N ATOM 444 CA ASN A 30 -0.438 14.442 -9.137 1.00 20.00 C ATOM 445 C ASN A 30 1.044 14.224 -8.827 1.00 20.00 C ATOM 446 O ASN A 30 1.872 14.179 -9.717 1.00 20.00 O ATOM 447 CB ASN A 30 -0.718 15.952 -9.179 1.00 20.00 C ATOM 448 CG ASN A 30 -2.187 16.235 -9.519 1.00 20.00 C ATOM 449 OD1 ASN A 30 -3.100 15.746 -8.883 1.00 20.00 O ATOM 450 ND2 ASN A 30 -2.460 17.025 -10.523 1.00 20.00 N ATOM 0 H ASN A 30 -2.104 14.380 -7.803 1.00 20.00 H new ATOM 0 HA ASN A 30 -0.656 13.980 -10.100 1.00 20.00 H new ATOM 0 HB2 ASN A 30 -0.473 16.397 -8.214 1.00 20.00 H new ATOM 0 HB3 ASN A 30 -0.073 16.424 -9.920 1.00 20.00 H new ATOM 0 HD21 ASN A 30 -3.430 17.225 -10.765 1.00 20.00 H new ATOM 0 HD22 ASN A 30 -1.703 17.442 -11.065 1.00 20.00 H new ATOM 457 N LYS A 31 1.340 14.085 -7.567 1.00 20.00 N ATOM 458 CA LYS A 31 2.752 13.862 -7.176 1.00 20.00 C ATOM 459 C LYS A 31 3.194 12.431 -7.514 1.00 20.00 C ATOM 460 O LYS A 31 4.203 12.252 -8.167 1.00 20.00 O ATOM 461 CB LYS A 31 2.893 14.118 -5.670 1.00 20.00 C ATOM 462 CG LYS A 31 2.848 15.629 -5.423 1.00 20.00 C ATOM 463 CD LYS A 31 2.843 15.894 -3.909 1.00 20.00 C ATOM 464 CE LYS A 31 3.058 17.392 -3.638 1.00 20.00 C ATOM 465 NZ LYS A 31 4.446 17.781 -4.025 1.00 20.00 N ATOM 0 H LYS A 31 0.670 14.116 -6.799 1.00 20.00 H new ATOM 0 HA LYS A 31 3.391 14.548 -7.731 1.00 20.00 H new ATOM 0 HB2 LYS A 31 2.090 13.622 -5.125 1.00 20.00 H new ATOM 0 HB3 LYS A 31 3.831 13.703 -5.302 1.00 20.00 H new ATOM 0 HG2 LYS A 31 3.709 16.111 -5.886 1.00 20.00 H new ATOM 0 HG3 LYS A 31 1.958 16.058 -5.882 1.00 20.00 H new ATOM 0 HD2 LYS A 31 1.896 15.570 -3.478 1.00 20.00 H new ATOM 0 HD3 LYS A 31 3.628 15.312 -3.427 1.00 20.00 H new ATOM 0 HE2 LYS A 31 2.335 17.981 -4.202 1.00 20.00 H new ATOM 0 HE3 LYS A 31 2.891 17.608 -2.583 1.00 20.00 H new ATOM 0 HZ1 LYS A 31 4.710 18.659 -3.534 1.00 20.00 H new ATOM 0 HZ2 LYS A 31 5.106 17.023 -3.759 1.00 20.00 H new ATOM 0 HZ3 LYS A 31 4.490 17.933 -5.053 1.00 20.00 H new ATOM 479 N LYS A 32 2.442 11.450 -7.076 1.00 20.00 N ATOM 480 CA LYS A 32 2.814 10.021 -7.359 1.00 20.00 C ATOM 481 C LYS A 32 1.635 9.085 -7.063 1.00 20.00 C ATOM 482 O LYS A 32 0.596 9.532 -6.629 1.00 20.00 O ATOM 483 CB LYS A 32 4.027 9.619 -6.489 1.00 20.00 C ATOM 484 CG LYS A 32 5.341 9.647 -7.308 1.00 20.00 C ATOM 485 CD LYS A 32 6.404 10.397 -6.493 1.00 20.00 C ATOM 486 CE LYS A 32 7.695 10.517 -7.314 1.00 20.00 C ATOM 487 NZ LYS A 32 8.709 11.310 -6.556 1.00 20.00 N ATOM 0 H LYS A 32 1.586 11.574 -6.535 1.00 20.00 H new ATOM 0 HA LYS A 32 3.072 9.931 -8.414 1.00 20.00 H new ATOM 0 HB2 LYS A 32 4.110 10.299 -5.641 1.00 20.00 H new ATOM 0 HB3 LYS A 32 3.871 8.620 -6.083 1.00 20.00 H new ATOM 0 HG2 LYS A 32 5.675 8.632 -7.524 1.00 20.00 H new ATOM 0 HG3 LYS A 32 5.180 10.140 -8.267 1.00 20.00 H new ATOM 0 HD2 LYS A 32 6.038 11.388 -6.225 1.00 20.00 H new ATOM 0 HD3 LYS A 32 6.602 9.868 -5.561 1.00 20.00 H new ATOM 0 HE2 LYS A 32 8.088 9.525 -7.536 1.00 20.00 H new ATOM 0 HE3 LYS A 32 7.485 10.998 -8.269 1.00 20.00 H new ATOM 0 HZ1 LYS A 32 9.581 11.387 -7.118 1.00 20.00 H new ATOM 0 HZ2 LYS A 32 8.334 12.261 -6.366 1.00 20.00 H new ATOM 0 HZ3 LYS A 32 8.919 10.834 -5.655 1.00 20.00 H new ATOM 501 N CYS A 33 1.803 7.812 -7.293 1.00 20.00 N ATOM 502 CA CYS A 33 0.693 6.860 -7.014 1.00 20.00 C ATOM 503 C CYS A 33 0.735 6.370 -5.564 1.00 20.00 C ATOM 504 O CYS A 33 1.748 6.453 -4.896 1.00 20.00 O ATOM 505 CB CYS A 33 0.772 5.609 -7.887 1.00 20.00 C ATOM 506 SG CYS A 33 -0.623 4.513 -7.576 1.00 20.00 S ATOM 0 H CYS A 33 2.657 7.392 -7.660 1.00 20.00 H new ATOM 0 HA CYS A 33 -0.222 7.414 -7.223 1.00 20.00 H new ATOM 0 HB2 CYS A 33 0.786 5.896 -8.939 1.00 20.00 H new ATOM 0 HB3 CYS A 33 1.705 5.081 -7.688 1.00 20.00 H new ATOM 511 N ARG A 34 -0.388 5.872 -5.120 1.00 20.00 N ATOM 512 CA ARG A 34 -0.508 5.349 -3.737 1.00 20.00 C ATOM 513 C ARG A 34 -1.524 4.209 -3.783 1.00 20.00 C ATOM 514 O ARG A 34 -2.517 4.298 -4.476 1.00 20.00 O ATOM 515 CB ARG A 34 -0.992 6.473 -2.828 1.00 20.00 C ATOM 516 CG ARG A 34 -1.296 5.896 -1.445 1.00 20.00 C ATOM 517 CD ARG A 34 -1.522 7.060 -0.466 1.00 20.00 C ATOM 518 NE ARG A 34 -0.220 7.738 -0.197 1.00 20.00 N ATOM 519 CZ ARG A 34 -0.181 8.789 0.580 1.00 20.00 C ATOM 520 NH1 ARG A 34 -1.294 9.232 1.106 1.00 20.00 N ATOM 521 NH2 ARG A 34 0.970 9.367 0.808 1.00 20.00 N ATOM 0 H ARG A 34 -1.242 5.806 -5.673 1.00 20.00 H new ATOM 0 HA ARG A 34 0.444 4.986 -3.350 1.00 20.00 H new ATOM 0 HB2 ARG A 34 -0.232 7.251 -2.753 1.00 20.00 H new ATOM 0 HB3 ARG A 34 -1.884 6.938 -3.247 1.00 20.00 H new ATOM 0 HG2 ARG A 34 -2.180 5.260 -1.487 1.00 20.00 H new ATOM 0 HG3 ARG A 34 -0.470 5.271 -1.106 1.00 20.00 H new ATOM 0 HD2 ARG A 34 -2.235 7.770 -0.885 1.00 20.00 H new ATOM 0 HD3 ARG A 34 -1.951 6.689 0.465 1.00 20.00 H new ATOM 0 HE ARG A 34 0.638 7.382 -0.619 1.00 20.00 H new ATOM 0 HH11 ARG A 34 -2.176 8.759 0.908 1.00 20.00 H new ATOM 0 HH12 ARG A 34 -1.280 10.051 1.714 1.00 20.00 H new ATOM 0 HH21 ARG A 34 1.820 8.997 0.382 1.00 20.00 H new ATOM 0 HH22 ARG A 34 1.018 10.188 1.412 1.00 20.00 H new ATOM 535 N CYS A 35 -1.248 3.169 -3.047 1.00 20.00 N ATOM 536 CA CYS A 35 -2.171 2.005 -3.021 1.00 20.00 C ATOM 537 C CYS A 35 -2.765 1.967 -1.623 1.00 20.00 C ATOM 538 O CYS A 35 -2.336 2.695 -0.751 1.00 20.00 O ATOM 539 CB CYS A 35 -1.393 0.722 -3.285 1.00 20.00 C ATOM 540 SG CYS A 35 -0.286 0.704 -4.714 1.00 20.00 S ATOM 0 H CYS A 35 -0.419 3.077 -2.460 1.00 20.00 H new ATOM 0 HA CYS A 35 -2.945 2.092 -3.783 1.00 20.00 H new ATOM 0 HB2 CYS A 35 -0.802 0.497 -2.397 1.00 20.00 H new ATOM 0 HB3 CYS A 35 -2.111 -0.090 -3.404 1.00 20.00 H new ATOM 545 N TYR A 36 -3.735 1.116 -1.454 1.00 20.00 N ATOM 546 CA TYR A 36 -4.394 0.990 -0.124 1.00 20.00 C ATOM 547 C TYR A 36 -4.446 -0.476 0.272 1.00 20.00 C ATOM 548 O TYR A 36 -4.138 -1.335 -0.526 1.00 20.00 O ATOM 549 CB TYR A 36 -5.792 1.563 -0.235 1.00 20.00 C ATOM 550 CG TYR A 36 -5.643 3.051 -0.539 1.00 20.00 C ATOM 551 CD1 TYR A 36 -5.463 3.936 0.501 1.00 20.00 C ATOM 552 CD2 TYR A 36 -5.674 3.530 -1.834 1.00 20.00 C ATOM 553 CE1 TYR A 36 -5.318 5.282 0.254 1.00 20.00 C ATOM 554 CE2 TYR A 36 -5.529 4.877 -2.082 1.00 20.00 C ATOM 555 CZ TYR A 36 -5.349 5.761 -1.039 1.00 20.00 C ATOM 556 OH TYR A 36 -5.199 7.111 -1.282 1.00 20.00 O ATOM 0 H TYR A 36 -4.102 0.500 -2.180 1.00 20.00 H new ATOM 0 HA TYR A 36 -3.837 1.533 0.639 1.00 20.00 H new ATOM 0 HB2 TYR A 36 -6.352 1.062 -1.025 1.00 20.00 H new ATOM 0 HB3 TYR A 36 -6.345 1.413 0.692 1.00 20.00 H new ATOM 0 HD1 TYR A 36 -5.435 3.571 1.517 1.00 20.00 H new ATOM 0 HD2 TYR A 36 -5.813 2.844 -2.657 1.00 20.00 H new ATOM 0 HE1 TYR A 36 -5.179 5.967 1.077 1.00 20.00 H new ATOM 0 HE2 TYR A 36 -5.556 5.243 -3.098 1.00 20.00 H new ATOM 0 HH TYR A 36 -5.245 7.277 -2.247 1.00 20.00 H new ATOM 566 N SER A 37 -4.826 -0.729 1.493 1.00 20.00 N ATOM 567 CA SER A 37 -4.896 -2.145 1.935 1.00 20.00 C ATOM 568 C SER A 37 -5.953 -2.871 1.102 1.00 20.00 C ATOM 569 O SER A 37 -5.615 -3.914 0.570 1.00 20.00 O ATOM 570 CB SER A 37 -5.268 -2.191 3.420 1.00 20.00 C ATOM 571 OG SER A 37 -5.350 -3.583 3.697 1.00 20.00 O ATOM 572 OXT SER A 37 -7.044 -2.329 1.046 1.00 20.00 O ATOM 0 H SER A 37 -5.086 -0.031 2.190 1.00 20.00 H new ATOM 0 HA SER A 37 -3.931 -2.633 1.797 1.00 20.00 H new ATOM 0 HB2 SER A 37 -4.515 -1.702 4.038 1.00 20.00 H new ATOM 0 HB3 SER A 37 -6.215 -1.687 3.613 1.00 20.00 H new ATOM 0 HG SER A 37 -5.586 -3.716 4.639 1.00 20.00 H new TER 578 SER A 37