USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 366 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 18 ASN : amide:sc= 1.79 K(o=4.3,f=-6.9!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 157:sc= 1.93 (180deg=0.656) USER MOD Set 1.3: A 35 SER OG : rot 131:sc= 0.546 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.0308 K(o=0.71,f=-5.9!) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.682 K(o=0.71,f=-2.9!) USER MOD Set 3.1: A 10 THR OG1 : rot 154:sc= 1.54 USER MOD Set 3.2: A 24 GLN : amide:sc= -0.955 K(o=0.58,f=-5.3!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -178:sc= 2.09 (180deg=2.05) USER MOD Single : A 8 SER OG : rot -39:sc= 0.349 USER MOD Single : A 12 SER OG : rot -38:sc= 1.08 USER MOD Single : A 17 ASN : amide:sc= 0.762 K(o=0.76,f=-6.5!) USER MOD Single : A 19 ASN : amide:sc= -0.28! X(o=-0.28!,f=-0.042) USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 2.89 (180deg=2.58) USER MOD Single : A 33 HIS : no HE2:sc= -1.05 K(o=-1,f=-2.7) USER MOD Single : A 37 ASN : amide:sc= -0.845 K(o=-0.84,f=-0.0095) USER MOD Single : A 38 TYR OH : rot -15:sc= 1.22 USER MOD Single : A 43 HIS : no HE2:sc= 0.53 K(o=0.53,f=-2.6!) USER MOD Single : A 44 LYS NZ :NH3+ 163:sc= 2.55 (180deg=1.7) USER MOD Single : A 48 TYR OH : rot -10:sc= 1.06 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 0.690 -3.346 1.634 1.00 1.00 N HETATM 2 CA PCA A 1 0.928 -2.855 2.980 1.00 1.00 C HETATM 3 CB PCA A 1 1.680 -3.996 3.689 1.00 1.00 C HETATM 4 CG PCA A 1 1.324 -5.231 2.848 1.00 1.00 C HETATM 5 CD PCA A 1 0.903 -4.648 1.515 1.00 1.00 C HETATM 6 OE PCA A 1 0.805 -5.297 0.480 1.00 1.00 O HETATM 7 C PCA A 1 1.719 -1.548 2.954 1.00 1.00 C HETATM 8 O PCA A 1 1.400 -0.605 3.673 1.00 1.00 O HETATM 0 H2 PCA A 1 0.151 -4.234 1.679 1.00 1.00 H new HETATM 0 HA PCA A 1 0.007 -2.610 3.509 1.00 1.00 H new HETATM 0 HB2 PCA A 1 2.755 -3.818 3.707 1.00 1.00 H new HETATM 0 HB3 PCA A 1 1.358 -4.108 4.724 1.00 1.00 H new HETATM 0 HG2 PCA A 1 2.177 -5.902 2.740 1.00 1.00 H new HETATM 0 HG3 PCA A 1 0.520 -5.808 3.305 1.00 1.00 H new ATOM 15 N LYS A 2 2.740 -1.490 2.096 1.00 1.00 N ATOM 16 CA LYS A 2 3.473 -0.260 1.847 1.00 1.00 C ATOM 17 C LYS A 2 2.520 0.764 1.226 1.00 1.00 C ATOM 18 O LYS A 2 1.706 0.416 0.371 1.00 1.00 O ATOM 19 CB LYS A 2 4.652 -0.542 0.902 1.00 1.00 C ATOM 20 CG LYS A 2 5.621 0.650 0.807 1.00 1.00 C ATOM 21 CD LYS A 2 6.741 0.443 -0.226 1.00 1.00 C ATOM 22 CE LYS A 2 6.260 0.233 -1.672 1.00 1.00 C ATOM 23 NZ LYS A 2 5.376 1.314 -2.158 1.00 1.00 N ATOM 0 H LYS A 2 3.075 -2.291 1.561 1.00 1.00 H new ATOM 0 HA LYS A 2 3.869 0.137 2.782 1.00 1.00 H new ATOM 0 HB2 LYS A 2 5.193 -1.421 1.252 1.00 1.00 H new ATOM 0 HB3 LYS A 2 4.270 -0.778 -0.091 1.00 1.00 H new ATOM 0 HG2 LYS A 2 5.058 1.547 0.548 1.00 1.00 H new ATOM 0 HG3 LYS A 2 6.067 0.826 1.786 1.00 1.00 H new ATOM 0 HD2 LYS A 2 7.402 1.309 -0.201 1.00 1.00 H new ATOM 0 HD3 LYS A 2 7.335 -0.421 0.073 1.00 1.00 H new ATOM 0 HE2 LYS A 2 7.127 0.159 -2.329 1.00 1.00 H new ATOM 0 HE3 LYS A 2 5.730 -0.717 -1.737 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 5.060 1.096 -3.125 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 4.549 1.393 -1.533 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 5.897 2.214 -2.159 1.00 1.00 H new ATOM 37 N LEU A 3 2.658 2.035 1.613 1.00 1.00 N ATOM 38 CA LEU A 3 1.977 3.135 0.943 1.00 1.00 C ATOM 39 C LEU A 3 2.321 3.098 -0.546 1.00 1.00 C ATOM 40 O LEU A 3 3.399 2.634 -0.925 1.00 1.00 O ATOM 41 CB LEU A 3 2.452 4.468 1.521 1.00 1.00 C ATOM 42 CG LEU A 3 2.128 4.633 3.014 1.00 1.00 C ATOM 43 CD1 LEU A 3 3.252 5.414 3.700 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.793 5.364 3.180 1.00 1.00 C ATOM 0 H LEU A 3 3.243 2.325 2.397 1.00 1.00 H new ATOM 0 HA LEU A 3 0.901 3.035 1.089 1.00 1.00 H new ATOM 0 HB2 LEU A 3 3.529 4.555 1.378 1.00 1.00 H new ATOM 0 HB3 LEU A 3 1.990 5.283 0.964 1.00 1.00 H new ATOM 0 HG LEU A 3 2.046 3.650 3.478 1.00 1.00 H new ATOM 0 HD11 LEU A 3 3.021 5.530 4.759 1.00 1.00 H new ATOM 0 HD12 LEU A 3 4.191 4.871 3.591 1.00 1.00 H new ATOM 0 HD13 LEU A 3 3.346 6.397 3.239 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.570 5.477 4.241 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.857 6.348 2.715 1.00 1.00 H new ATOM 0 HD23 LEU A 3 0.001 4.788 2.702 1.00 1.00 H new ATOM 56 N CYS A 4 1.441 3.631 -1.390 1.00 1.00 N ATOM 57 CA CYS A 4 1.749 3.846 -2.795 1.00 1.00 C ATOM 58 C CYS A 4 2.145 5.308 -2.931 1.00 1.00 C ATOM 59 O CYS A 4 1.295 6.195 -2.863 1.00 1.00 O ATOM 60 CB CYS A 4 0.571 3.442 -3.683 1.00 1.00 C ATOM 61 SG CYS A 4 0.640 1.702 -4.186 1.00 1.00 S ATOM 0 H CYS A 4 0.502 3.923 -1.119 1.00 1.00 H new ATOM 0 HA CYS A 4 2.573 3.218 -3.133 1.00 1.00 H new ATOM 0 HB2 CYS A 4 -0.361 3.625 -3.149 1.00 1.00 H new ATOM 0 HB3 CYS A 4 0.558 4.073 -4.572 1.00 1.00 H new ATOM 66 N GLU A 5 3.449 5.549 -3.057 1.00 1.00 N ATOM 67 CA GLU A 5 4.018 6.870 -3.211 1.00 1.00 C ATOM 68 C GLU A 5 3.674 7.378 -4.611 1.00 1.00 C ATOM 69 O GLU A 5 4.268 6.925 -5.587 1.00 1.00 O ATOM 70 CB GLU A 5 5.537 6.800 -2.983 1.00 1.00 C ATOM 71 CG GLU A 5 5.905 6.284 -1.581 1.00 1.00 C ATOM 72 CD GLU A 5 5.944 4.762 -1.428 1.00 1.00 C ATOM 73 OE1 GLU A 5 5.659 4.024 -2.375 1.00 1.00 O ATOM 74 OE2 GLU A 5 6.296 4.295 -0.200 1.00 1.00 O ATOM 0 H GLU A 5 4.149 4.807 -3.054 1.00 1.00 H new ATOM 0 HA GLU A 5 3.608 7.565 -2.478 1.00 1.00 H new ATOM 0 HB2 GLU A 5 5.983 6.148 -3.734 1.00 1.00 H new ATOM 0 HB3 GLU A 5 5.967 7.791 -3.125 1.00 1.00 H new ATOM 0 HG2 GLU A 5 6.882 6.684 -1.311 1.00 1.00 H new ATOM 0 HG3 GLU A 5 5.187 6.685 -0.865 1.00 1.00 H new ATOM 82 N ARG A 6 2.704 8.286 -4.726 1.00 1.00 N ATOM 83 CA ARG A 6 2.361 8.875 -6.010 1.00 1.00 C ATOM 84 C ARG A 6 3.377 9.972 -6.318 1.00 1.00 C ATOM 85 O ARG A 6 3.696 10.763 -5.425 1.00 1.00 O ATOM 86 CB ARG A 6 0.946 9.479 -6.008 1.00 1.00 C ATOM 87 CG ARG A 6 -0.154 8.459 -6.326 1.00 1.00 C ATOM 88 CD ARG A 6 -0.244 7.389 -5.241 1.00 1.00 C ATOM 89 NE ARG A 6 -1.518 6.658 -5.315 1.00 1.00 N ATOM 90 CZ ARG A 6 -2.097 6.071 -4.256 1.00 1.00 C ATOM 91 NH1 ARG A 6 -1.437 5.986 -3.103 1.00 1.00 N ATOM 92 NH2 ARG A 6 -3.325 5.556 -4.342 1.00 1.00 N ATOM 0 H ARG A 6 2.145 8.626 -3.943 1.00 1.00 H new ATOM 0 HA ARG A 6 2.381 8.092 -6.768 1.00 1.00 H new ATOM 0 HB2 ARG A 6 0.749 9.921 -5.031 1.00 1.00 H new ATOM 0 HB3 ARG A 6 0.903 10.287 -6.738 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -1.112 8.970 -6.417 1.00 1.00 H new ATOM 0 HG3 ARG A 6 0.049 7.989 -7.288 1.00 1.00 H new ATOM 0 HD2 ARG A 6 0.585 6.690 -5.347 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -0.146 7.854 -4.260 1.00 1.00 H new ATOM 0 HE ARG A 6 -1.986 6.594 -6.219 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -0.494 6.366 -3.026 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -1.875 5.540 -2.297 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -3.838 5.605 -5.222 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.751 5.113 -3.528 1.00 1.00 H new ATOM 106 N PRO A 7 3.880 10.038 -7.562 1.00 1.00 N ATOM 107 CA PRO A 7 4.659 11.170 -8.018 1.00 1.00 C ATOM 108 C PRO A 7 3.691 12.337 -8.235 1.00 1.00 C ATOM 109 O PRO A 7 2.492 12.229 -7.963 1.00 1.00 O ATOM 110 CB PRO A 7 5.310 10.698 -9.322 1.00 1.00 C ATOM 111 CG PRO A 7 4.250 9.762 -9.902 1.00 1.00 C ATOM 112 CD PRO A 7 3.640 9.111 -8.659 1.00 1.00 C ATOM 0 HA PRO A 7 5.426 11.508 -7.321 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.526 11.530 -9.992 1.00 1.00 H new ATOM 0 HB3 PRO A 7 6.252 10.181 -9.141 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.503 10.308 -10.478 1.00 1.00 H new ATOM 0 HG3 PRO A 7 4.689 9.021 -10.570 1.00 1.00 H new ATOM 0 HD2 PRO A 7 2.573 8.935 -8.795 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.100 8.143 -8.460 1.00 1.00 H new ATOM 120 N SER A 8 4.194 13.466 -8.732 1.00 1.00 N ATOM 121 CA SER A 8 3.397 14.673 -8.801 1.00 1.00 C ATOM 122 C SER A 8 2.382 14.595 -9.952 1.00 1.00 C ATOM 123 O SER A 8 2.578 15.165 -11.025 1.00 1.00 O ATOM 124 CB SER A 8 4.375 15.844 -8.926 1.00 1.00 C ATOM 125 OG SER A 8 5.522 15.573 -8.139 1.00 1.00 O ATOM 0 H SER A 8 5.145 13.562 -9.089 1.00 1.00 H new ATOM 0 HA SER A 8 2.792 14.810 -7.905 1.00 1.00 H new ATOM 0 HB2 SER A 8 4.659 15.988 -9.968 1.00 1.00 H new ATOM 0 HB3 SER A 8 3.901 16.768 -8.595 1.00 1.00 H new ATOM 0 HG SER A 8 5.250 15.138 -7.304 1.00 1.00 H new ATOM 131 N GLY A 9 1.257 13.932 -9.682 1.00 1.00 N ATOM 132 CA GLY A 9 0.177 13.712 -10.636 1.00 1.00 C ATOM 133 C GLY A 9 -0.710 14.945 -10.771 1.00 1.00 C ATOM 134 O GLY A 9 -1.270 15.198 -11.833 1.00 1.00 O ATOM 0 H GLY A 9 1.070 13.523 -8.767 1.00 1.00 H new ATOM 0 HA2 GLY A 9 0.596 13.456 -11.609 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.426 12.862 -10.315 1.00 1.00 H new ATOM 138 N THR A 10 -0.847 15.709 -9.685 1.00 1.00 N ATOM 139 CA THR A 10 -1.529 16.986 -9.676 1.00 1.00 C ATOM 140 C THR A 10 -0.518 18.043 -10.122 1.00 1.00 C ATOM 141 O THR A 10 -0.606 18.627 -11.201 1.00 1.00 O ATOM 142 CB THR A 10 -1.993 17.246 -8.233 1.00 1.00 C ATOM 143 OG1 THR A 10 -0.937 16.931 -7.339 1.00 1.00 O ATOM 144 CG2 THR A 10 -3.188 16.379 -7.834 1.00 1.00 C ATOM 0 H THR A 10 -0.476 15.443 -8.773 1.00 1.00 H new ATOM 0 HA THR A 10 -2.392 17.009 -10.341 1.00 1.00 H new ATOM 0 HB THR A 10 -2.283 18.295 -8.181 1.00 1.00 H new ATOM 0 HG1 THR A 10 -1.035 17.458 -6.518 1.00 1.00 H new ATOM 0 HG21 THR A 10 -3.474 16.604 -6.806 1.00 1.00 H new ATOM 0 HG22 THR A 10 -4.027 16.588 -8.498 1.00 1.00 H new ATOM 0 HG23 THR A 10 -2.916 15.326 -7.913 1.00 1.00 H new ATOM 152 N TRP A 11 0.470 18.273 -9.260 1.00 1.00 N ATOM 153 CA TRP A 11 1.511 19.265 -9.439 1.00 1.00 C ATOM 154 C TRP A 11 2.543 18.742 -10.437 1.00 1.00 C ATOM 155 O TRP A 11 3.685 18.475 -10.074 1.00 1.00 O ATOM 156 CB TRP A 11 2.114 19.568 -8.060 1.00 1.00 C ATOM 157 CG TRP A 11 2.948 20.807 -7.912 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.857 21.300 -8.786 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.980 21.706 -6.768 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.440 22.436 -8.268 1.00 1.00 N ATOM 161 CE2 TRP A 11 3.924 22.740 -7.026 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.319 21.731 -5.523 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.197 23.748 -6.092 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.577 22.742 -4.584 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.541 23.724 -4.852 1.00 1.00 C ATOM 0 H TRP A 11 0.565 17.751 -8.389 1.00 1.00 H new ATOM 0 HA TRP A 11 1.119 20.194 -9.852 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.295 19.630 -7.344 1.00 1.00 H new ATOM 0 HB3 TRP A 11 2.728 18.716 -7.770 1.00 1.00 H new ATOM 0 HD1 TRP A 11 4.091 20.867 -9.747 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.160 22.981 -8.742 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.602 20.959 -5.288 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 4.902 24.532 -6.323 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 2.031 22.763 -3.652 1.00 1.00 H new ATOM 0 HH2 TRP A 11 3.779 24.464 -4.102 1.00 1.00 H new ATOM 176 N SER A 12 2.190 18.646 -11.717 1.00 1.00 N ATOM 177 CA SER A 12 3.088 18.046 -12.693 1.00 1.00 C ATOM 178 C SER A 12 4.025 19.131 -13.222 1.00 1.00 C ATOM 179 O SER A 12 3.968 19.533 -14.381 1.00 1.00 O ATOM 180 CB SER A 12 2.266 17.377 -13.794 1.00 1.00 C ATOM 181 OG SER A 12 1.372 16.458 -13.198 1.00 1.00 O ATOM 0 H SER A 12 1.301 18.972 -12.096 1.00 1.00 H new ATOM 0 HA SER A 12 3.704 17.268 -12.243 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.715 18.126 -14.362 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.922 16.864 -14.497 1.00 1.00 H new ATOM 0 HG SER A 12 1.813 16.016 -12.442 1.00 1.00 H new ATOM 187 N GLY A 13 4.896 19.586 -12.319 1.00 1.00 N ATOM 188 CA GLY A 13 5.918 20.596 -12.501 1.00 1.00 C ATOM 189 C GLY A 13 6.808 20.555 -11.259 1.00 1.00 C ATOM 190 O GLY A 13 6.590 19.726 -10.376 1.00 1.00 O ATOM 0 H GLY A 13 4.897 19.222 -11.366 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.501 20.398 -13.401 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.469 21.582 -12.622 1.00 1.00 H new ATOM 194 N VAL A 14 7.809 21.432 -11.175 1.00 1.00 N ATOM 195 CA VAL A 14 8.701 21.462 -10.023 1.00 1.00 C ATOM 196 C VAL A 14 7.905 21.881 -8.782 1.00 1.00 C ATOM 197 O VAL A 14 7.106 22.816 -8.843 1.00 1.00 O ATOM 198 CB VAL A 14 9.889 22.402 -10.290 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.893 22.364 -9.132 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.616 22.019 -11.588 1.00 1.00 C ATOM 0 H VAL A 14 8.019 22.128 -11.890 1.00 1.00 H new ATOM 0 HA VAL A 14 9.114 20.469 -9.845 1.00 1.00 H new ATOM 0 HB VAL A 14 9.484 23.409 -10.386 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.722 23.038 -9.347 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.400 22.678 -8.212 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.272 21.349 -9.012 1.00 1.00 H new ATOM 0 HG21 VAL A 14 11.451 22.700 -11.752 1.00 1.00 H new ATOM 0 HG22 VAL A 14 10.990 20.998 -11.508 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.923 22.086 -12.427 1.00 1.00 H new ATOM 210 N CYS A 15 8.119 21.191 -7.657 1.00 1.00 N ATOM 211 CA CYS A 15 7.345 21.419 -6.437 1.00 1.00 C ATOM 212 C CYS A 15 7.753 22.709 -5.733 1.00 1.00 C ATOM 213 O CYS A 15 6.954 23.324 -5.031 1.00 1.00 O ATOM 214 CB CYS A 15 7.503 20.253 -5.458 1.00 1.00 C ATOM 215 SG CYS A 15 8.778 20.499 -4.201 1.00 1.00 S ATOM 0 H CYS A 15 8.829 20.464 -7.568 1.00 1.00 H new ATOM 0 HA CYS A 15 6.303 21.502 -6.746 1.00 1.00 H new ATOM 0 HB2 CYS A 15 6.549 20.081 -4.961 1.00 1.00 H new ATOM 0 HB3 CYS A 15 7.736 19.350 -6.022 1.00 1.00 H new ATOM 220 N GLY A 16 9.035 23.067 -5.824 1.00 1.00 N ATOM 221 CA GLY A 16 9.612 24.137 -5.036 1.00 1.00 C ATOM 222 C GLY A 16 9.751 23.745 -3.561 1.00 1.00 C ATOM 223 O GLY A 16 10.873 23.558 -3.089 1.00 1.00 O ATOM 0 H GLY A 16 9.699 22.615 -6.453 1.00 1.00 H new ATOM 0 HA2 GLY A 16 10.592 24.397 -5.437 1.00 1.00 H new ATOM 0 HA3 GLY A 16 8.988 25.027 -5.119 1.00 1.00 H new ATOM 227 N ASN A 17 8.628 23.591 -2.846 1.00 1.00 N ATOM 228 CA ASN A 17 8.580 23.461 -1.390 1.00 1.00 C ATOM 229 C ASN A 17 7.723 22.292 -0.871 1.00 1.00 C ATOM 230 O ASN A 17 6.599 22.066 -1.322 1.00 1.00 O ATOM 231 CB ASN A 17 8.052 24.779 -0.815 1.00 1.00 C ATOM 232 CG ASN A 17 7.877 24.692 0.695 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.780 24.439 1.178 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.957 24.855 1.453 1.00 1.00 N ATOM 0 H ASN A 17 7.705 23.553 -3.279 1.00 1.00 H new ATOM 0 HA ASN A 17 9.595 23.239 -1.059 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.743 25.587 -1.057 1.00 1.00 H new ATOM 0 HB3 ASN A 17 7.098 25.025 -1.280 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.886 24.770 2.467 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.857 25.065 1.021 1.00 1.00 H new ATOM 241 N ASN A 18 8.255 21.604 0.150 1.00 1.00 N ATOM 242 CA ASN A 18 7.633 20.505 0.874 1.00 1.00 C ATOM 243 C ASN A 18 6.241 20.833 1.393 1.00 1.00 C ATOM 244 O ASN A 18 5.275 20.169 1.039 1.00 1.00 O ATOM 245 CB ASN A 18 8.542 20.094 2.035 1.00 1.00 C ATOM 246 CG ASN A 18 8.052 18.790 2.642 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.227 18.782 3.554 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.513 17.662 2.124 1.00 1.00 N ATOM 0 H ASN A 18 9.186 21.819 0.507 1.00 1.00 H new ATOM 0 HA ASN A 18 7.509 19.683 0.169 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.567 19.978 1.682 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.553 20.876 2.794 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.184 16.765 2.481 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.197 17.690 1.368 1.00 1.00 H new ATOM 255 N ASN A 19 6.161 21.820 2.278 1.00 1.00 N ATOM 256 CA ASN A 19 4.922 22.263 2.914 1.00 1.00 C ATOM 257 C ASN A 19 3.842 22.593 1.882 1.00 1.00 C ATOM 258 O ASN A 19 2.682 22.222 2.070 1.00 1.00 O ATOM 259 CB ASN A 19 5.171 23.457 3.846 1.00 1.00 C ATOM 260 CG ASN A 19 4.100 23.613 4.931 1.00 1.00 C ATOM 261 OD1 ASN A 19 4.426 23.951 6.062 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.824 23.360 4.642 1.00 1.00 N ATOM 0 H ASN A 19 6.978 22.350 2.583 1.00 1.00 H new ATOM 0 HA ASN A 19 4.556 21.433 3.518 1.00 1.00 H new ATOM 0 HB2 ASN A 19 6.145 23.341 4.321 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.212 24.370 3.252 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.110 23.447 5.365 1.00 1.00 H new ATOM 0 HD22 ASN A 19 2.561 23.079 3.697 1.00 1.00 H new ATOM 269 N ALA A 20 4.203 23.309 0.817 1.00 1.00 N ATOM 270 CA ALA A 20 3.253 23.637 -0.234 1.00 1.00 C ATOM 271 C ALA A 20 2.745 22.356 -0.889 1.00 1.00 C ATOM 272 O ALA A 20 1.538 22.124 -0.936 1.00 1.00 O ATOM 273 CB ALA A 20 3.890 24.551 -1.277 1.00 1.00 C ATOM 0 H ALA A 20 5.145 23.670 0.664 1.00 1.00 H new ATOM 0 HA ALA A 20 2.412 24.169 0.211 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.160 24.782 -2.053 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.217 25.475 -0.800 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.748 24.050 -1.724 1.00 1.00 H new ATOM 279 N CYS A 21 3.671 21.524 -1.378 1.00 1.00 N ATOM 280 CA CYS A 21 3.339 20.247 -2.001 1.00 1.00 C ATOM 281 C CYS A 21 2.398 19.434 -1.114 1.00 1.00 C ATOM 282 O CYS A 21 1.352 18.977 -1.568 1.00 1.00 O ATOM 283 CB CYS A 21 4.613 19.440 -2.251 1.00 1.00 C ATOM 284 SG CYS A 21 4.348 17.652 -2.391 1.00 1.00 S ATOM 0 H CYS A 21 4.671 21.721 -1.351 1.00 1.00 H new ATOM 0 HA CYS A 21 2.840 20.454 -2.948 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.082 19.799 -3.167 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.314 19.629 -1.438 1.00 1.00 H new ATOM 289 N LYS A 22 2.800 19.265 0.148 1.00 1.00 N ATOM 290 CA LYS A 22 2.088 18.573 1.207 1.00 1.00 C ATOM 291 C LYS A 22 0.651 19.067 1.271 1.00 1.00 C ATOM 292 O LYS A 22 -0.283 18.287 1.066 1.00 1.00 O ATOM 293 CB LYS A 22 2.853 18.824 2.519 1.00 1.00 C ATOM 294 CG LYS A 22 2.164 18.326 3.798 1.00 1.00 C ATOM 295 CD LYS A 22 2.949 18.679 5.080 1.00 1.00 C ATOM 296 CE LYS A 22 4.487 18.682 4.978 1.00 1.00 C ATOM 297 NZ LYS A 22 5.065 17.381 4.593 1.00 1.00 N ATOM 0 H LYS A 22 3.693 19.636 0.471 1.00 1.00 H new ATOM 0 HA LYS A 22 2.041 17.500 1.024 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.830 18.346 2.445 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.028 19.895 2.616 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.165 18.759 3.859 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.040 17.245 3.740 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.629 19.667 5.412 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.662 17.972 5.859 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.791 19.433 4.249 1.00 1.00 H new ATOM 0 HE3 LYS A 22 4.904 18.983 5.939 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.005 17.529 4.172 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.154 16.778 5.435 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.445 16.917 3.899 1.00 1.00 H new ATOM 311 N ASN A 23 0.499 20.363 1.572 1.00 1.00 N ATOM 312 CA ASN A 23 -0.803 20.995 1.688 1.00 1.00 C ATOM 313 C ASN A 23 -1.603 20.670 0.435 1.00 1.00 C ATOM 314 O ASN A 23 -2.616 19.987 0.516 1.00 1.00 O ATOM 315 CB ASN A 23 -0.640 22.511 1.889 1.00 1.00 C ATOM 316 CG ASN A 23 -1.963 23.284 1.980 1.00 1.00 C ATOM 317 OD1 ASN A 23 -2.956 22.976 1.324 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.985 24.333 2.795 1.00 1.00 N ATOM 0 H ASN A 23 1.281 20.995 1.740 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.340 20.616 2.558 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.068 22.685 2.800 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -0.054 22.914 1.063 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.833 24.894 2.882 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -1.154 24.578 3.334 1.00 1.00 H new ATOM 325 N GLN A 24 -1.099 21.098 -0.725 1.00 1.00 N ATOM 326 CA GLN A 24 -1.730 20.863 -2.010 1.00 1.00 C ATOM 327 C GLN A 24 -2.207 19.418 -2.141 1.00 1.00 C ATOM 328 O GLN A 24 -3.369 19.206 -2.470 1.00 1.00 O ATOM 329 CB GLN A 24 -0.778 21.321 -3.127 1.00 1.00 C ATOM 330 CG GLN A 24 -1.206 20.908 -4.545 1.00 1.00 C ATOM 331 CD GLN A 24 -0.935 19.440 -4.885 1.00 1.00 C ATOM 332 OE1 GLN A 24 -1.742 18.789 -5.539 1.00 1.00 O ATOM 333 NE2 GLN A 24 0.190 18.885 -4.443 1.00 1.00 N ATOM 0 H GLN A 24 -0.228 21.625 -0.790 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.639 21.458 -2.100 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.692 22.407 -3.090 1.00 1.00 H new ATOM 0 HB3 GLN A 24 0.214 20.916 -2.929 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.272 21.104 -4.661 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -0.685 21.538 -5.266 1.00 1.00 H new ATOM 0 HE21 GLN A 24 0.853 19.439 -3.900 1.00 1.00 H new ATOM 0 HE22 GLN A 24 0.390 17.906 -4.647 1.00 1.00 H new ATOM 342 N CYS A 25 -1.358 18.424 -1.876 1.00 1.00 N ATOM 343 CA CYS A 25 -1.760 17.039 -2.065 1.00 1.00 C ATOM 344 C CYS A 25 -2.961 16.706 -1.192 1.00 1.00 C ATOM 345 O CYS A 25 -3.991 16.276 -1.706 1.00 1.00 O ATOM 346 CB CYS A 25 -0.631 16.052 -1.778 1.00 1.00 C ATOM 347 SG CYS A 25 -1.193 14.368 -2.121 1.00 1.00 S ATOM 0 H CYS A 25 -0.405 18.553 -1.536 1.00 1.00 H new ATOM 0 HA CYS A 25 -2.027 16.936 -3.117 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.237 16.289 -2.393 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.317 16.136 -0.738 1.00 1.00 H new ATOM 352 N ILE A 26 -2.834 16.913 0.124 1.00 1.00 N ATOM 353 CA ILE A 26 -3.875 16.487 1.059 1.00 1.00 C ATOM 354 C ILE A 26 -5.111 17.399 0.990 1.00 1.00 C ATOM 355 O ILE A 26 -6.196 17.045 1.468 1.00 1.00 O ATOM 356 CB ILE A 26 -3.291 16.367 2.480 1.00 1.00 C ATOM 357 CG1 ILE A 26 -3.042 17.736 3.138 1.00 1.00 C ATOM 358 CG2 ILE A 26 -2.000 15.534 2.432 1.00 1.00 C ATOM 359 CD1 ILE A 26 -2.394 17.617 4.521 1.00 1.00 C ATOM 0 H ILE A 26 -2.031 17.367 0.559 1.00 1.00 H new ATOM 0 HA ILE A 26 -4.227 15.498 0.767 1.00 1.00 H new ATOM 0 HB ILE A 26 -4.029 15.863 3.103 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.401 18.334 2.491 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.989 18.268 3.229 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.585 15.448 3.436 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -2.223 14.540 2.045 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -1.275 16.023 1.781 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -2.241 18.612 4.938 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -3.046 17.043 5.180 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.433 17.110 4.430 1.00 1.00 H new ATOM 371 N ASN A 27 -4.950 18.576 0.380 1.00 1.00 N ATOM 372 CA ASN A 27 -5.988 19.575 0.195 1.00 1.00 C ATOM 373 C ASN A 27 -6.803 19.221 -1.047 1.00 1.00 C ATOM 374 O ASN A 27 -8.007 18.990 -0.942 1.00 1.00 O ATOM 375 CB ASN A 27 -5.301 20.940 0.110 1.00 1.00 C ATOM 376 CG ASN A 27 -6.229 22.140 0.045 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.400 22.031 -0.300 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.687 23.305 0.386 1.00 1.00 N ATOM 0 H ASN A 27 -4.053 18.864 -0.012 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.693 19.606 1.025 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.650 21.053 0.977 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.661 20.950 -0.772 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.251 24.155 0.367 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.707 23.349 0.667 1.00 1.00 H new ATOM 385 N LEU A 28 -6.144 19.095 -2.202 1.00 1.00 N ATOM 386 CA LEU A 28 -6.783 18.748 -3.464 1.00 1.00 C ATOM 387 C LEU A 28 -7.253 17.293 -3.432 1.00 1.00 C ATOM 388 O LEU A 28 -8.457 17.042 -3.425 1.00 1.00 O ATOM 389 CB LEU A 28 -5.832 19.017 -4.647 1.00 1.00 C ATOM 390 CG LEU A 28 -5.900 20.467 -5.156 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.479 21.494 -4.098 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.010 20.604 -6.396 1.00 1.00 C ATOM 0 H LEU A 28 -5.137 19.234 -2.283 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.660 19.379 -3.605 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -4.810 18.792 -4.342 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.077 18.339 -5.464 1.00 1.00 H new ATOM 0 HG LEU A 28 -6.941 20.679 -5.401 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -5.548 22.498 -4.517 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.138 21.416 -3.233 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.452 21.299 -3.791 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -5.053 21.629 -6.763 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -3.982 20.355 -6.135 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -5.362 19.925 -7.173 1.00 1.00 H new ATOM 404 N GLU A 29 -6.328 16.328 -3.370 1.00 1.00 N ATOM 405 CA GLU A 29 -6.701 14.927 -3.200 1.00 1.00 C ATOM 406 C GLU A 29 -6.764 14.654 -1.696 1.00 1.00 C ATOM 407 O GLU A 29 -6.640 15.586 -0.906 1.00 1.00 O ATOM 408 CB GLU A 29 -5.803 13.994 -4.039 1.00 1.00 C ATOM 409 CG GLU A 29 -4.286 14.163 -3.875 1.00 1.00 C ATOM 410 CD GLU A 29 -3.505 13.399 -4.938 1.00 1.00 C ATOM 411 OE1 GLU A 29 -3.940 12.335 -5.367 1.00 1.00 O ATOM 412 OE2 GLU A 29 -2.345 13.972 -5.354 1.00 1.00 O ATOM 0 H GLU A 29 -5.324 16.494 -3.435 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.690 14.708 -3.601 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.059 12.964 -3.792 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -6.050 14.140 -5.091 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -4.032 15.221 -3.930 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.988 13.814 -2.886 1.00 1.00 H new ATOM 420 N LYS A 30 -7.086 13.433 -1.266 1.00 1.00 N ATOM 421 CA LYS A 30 -7.386 13.136 0.140 1.00 1.00 C ATOM 422 C LYS A 30 -6.308 12.289 0.815 1.00 1.00 C ATOM 423 O LYS A 30 -6.507 11.789 1.927 1.00 1.00 O ATOM 424 CB LYS A 30 -8.816 12.596 0.271 1.00 1.00 C ATOM 425 CG LYS A 30 -9.829 13.728 0.017 1.00 1.00 C ATOM 426 CD LYS A 30 -9.927 14.712 1.203 1.00 1.00 C ATOM 427 CE LYS A 30 -9.988 16.191 0.776 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.685 16.730 0.329 1.00 1.00 N ATOM 0 H LYS A 30 -7.147 12.621 -1.880 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.357 14.065 0.709 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.975 11.787 -0.442 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.966 12.178 1.266 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.541 14.274 -0.881 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.811 13.296 -0.174 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.816 14.475 1.788 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -9.067 14.567 1.856 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.713 16.298 -0.031 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -10.352 16.788 1.613 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.818 17.688 -0.054 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -8.030 16.768 1.136 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.289 16.114 -0.409 1.00 1.00 H new ATOM 442 N ALA A 31 -5.153 12.150 0.157 1.00 1.00 N ATOM 443 CA ALA A 31 -3.952 11.572 0.740 1.00 1.00 C ATOM 444 C ALA A 31 -3.719 12.077 2.166 1.00 1.00 C ATOM 445 O ALA A 31 -4.200 13.148 2.543 1.00 1.00 O ATOM 446 CB ALA A 31 -2.757 11.956 -0.123 1.00 1.00 C ATOM 0 H ALA A 31 -5.031 12.443 -0.812 1.00 1.00 H new ATOM 0 HA ALA A 31 -4.075 10.490 0.779 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.849 11.529 0.302 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.900 11.572 -1.133 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.666 13.042 -0.157 1.00 1.00 H new ATOM 452 N ARG A 32 -3.020 11.284 2.977 1.00 1.00 N ATOM 453 CA ARG A 32 -2.852 11.574 4.391 1.00 1.00 C ATOM 454 C ARG A 32 -1.595 12.405 4.621 1.00 1.00 C ATOM 455 O ARG A 32 -1.696 13.494 5.179 1.00 1.00 O ATOM 456 CB ARG A 32 -2.905 10.274 5.204 1.00 1.00 C ATOM 457 CG ARG A 32 -4.206 9.472 4.991 1.00 1.00 C ATOM 458 CD ARG A 32 -5.486 10.153 5.513 1.00 1.00 C ATOM 459 NE ARG A 32 -5.942 11.266 4.653 1.00 1.00 N ATOM 460 CZ ARG A 32 -6.356 12.470 5.077 1.00 1.00 C ATOM 461 NH1 ARG A 32 -6.779 12.638 6.335 1.00 1.00 N ATOM 462 NH2 ARG A 32 -6.322 13.505 4.234 1.00 1.00 N ATOM 0 H ARG A 32 -2.558 10.428 2.670 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.678 12.189 4.749 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -2.053 9.650 4.933 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -2.802 10.512 6.263 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -4.325 9.278 3.925 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -4.102 8.504 5.481 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -6.281 9.411 5.588 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -5.305 10.530 6.520 1.00 1.00 H new ATOM 0 HE ARG A 32 -5.942 11.104 3.646 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -6.788 11.848 6.980 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -7.092 13.556 6.649 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -5.984 13.375 3.280 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.634 14.425 4.544 1.00 1.00 H new ATOM 476 N HIS A 33 -0.416 11.892 4.249 1.00 1.00 N ATOM 477 CA HIS A 33 0.807 12.686 4.215 1.00 1.00 C ATOM 478 C HIS A 33 1.229 12.966 2.769 1.00 1.00 C ATOM 479 O HIS A 33 1.135 12.103 1.896 1.00 1.00 O ATOM 480 CB HIS A 33 1.915 12.094 5.101 1.00 1.00 C ATOM 481 CG HIS A 33 2.177 10.614 4.987 1.00 1.00 C ATOM 482 ND1 HIS A 33 1.203 9.661 5.237 1.00 1.00 N ATOM 483 CD2 HIS A 33 3.337 9.899 4.800 1.00 1.00 C ATOM 484 CE1 HIS A 33 1.775 8.454 5.113 1.00 1.00 C ATOM 485 NE2 HIS A 33 3.082 8.531 4.854 1.00 1.00 N ATOM 0 H HIS A 33 -0.288 10.920 3.966 1.00 1.00 H new ATOM 0 HA HIS A 33 0.602 13.658 4.663 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.843 12.619 4.875 1.00 1.00 H new ATOM 0 HB3 HIS A 33 1.669 12.314 6.140 1.00 1.00 H new ATOM 0 HD1 HIS A 33 0.228 9.844 5.473 1.00 1.00 H new ATOM 0 HD2 HIS A 33 4.310 10.337 4.634 1.00 1.00 H new ATOM 0 HE1 HIS A 33 1.237 7.523 5.212 1.00 1.00 H new ATOM 493 N GLY A 34 1.722 14.180 2.530 1.00 1.00 N ATOM 494 CA GLY A 34 2.374 14.588 1.301 1.00 1.00 C ATOM 495 C GLY A 34 3.660 15.287 1.712 1.00 1.00 C ATOM 496 O GLY A 34 3.739 15.777 2.839 1.00 1.00 O ATOM 0 H GLY A 34 1.673 14.931 3.219 1.00 1.00 H new ATOM 0 HA2 GLY A 34 2.585 13.726 0.668 1.00 1.00 H new ATOM 0 HA3 GLY A 34 1.735 15.257 0.725 1.00 1.00 H new ATOM 500 N SER A 35 4.693 15.290 0.869 1.00 1.00 N ATOM 501 CA SER A 35 6.004 15.795 1.257 1.00 1.00 C ATOM 502 C SER A 35 6.903 15.724 0.028 1.00 1.00 C ATOM 503 O SER A 35 7.304 14.635 -0.387 1.00 1.00 O ATOM 504 CB SER A 35 6.604 14.964 2.418 1.00 1.00 C ATOM 505 OG SER A 35 6.962 15.790 3.513 1.00 1.00 O ATOM 0 H SER A 35 4.643 14.946 -0.090 1.00 1.00 H new ATOM 0 HA SER A 35 5.918 16.822 1.613 1.00 1.00 H new ATOM 0 HB2 SER A 35 5.881 14.217 2.745 1.00 1.00 H new ATOM 0 HB3 SER A 35 7.482 14.424 2.065 1.00 1.00 H new ATOM 0 HG SER A 35 6.599 15.412 4.341 1.00 1.00 H new ATOM 511 N CYS A 36 7.252 16.886 -0.519 1.00 1.00 N ATOM 512 CA CYS A 36 8.088 16.938 -1.701 1.00 1.00 C ATOM 513 C CYS A 36 9.512 16.570 -1.324 1.00 1.00 C ATOM 514 O CYS A 36 9.977 16.923 -0.237 1.00 1.00 O ATOM 515 CB CYS A 36 8.089 18.339 -2.298 1.00 1.00 C ATOM 516 SG CYS A 36 9.274 18.591 -3.617 1.00 1.00 S ATOM 0 H CYS A 36 6.967 17.797 -0.160 1.00 1.00 H new ATOM 0 HA CYS A 36 7.693 16.237 -2.436 1.00 1.00 H new ATOM 0 HB2 CYS A 36 7.091 18.558 -2.678 1.00 1.00 H new ATOM 0 HB3 CYS A 36 8.292 19.057 -1.504 1.00 1.00 H new ATOM 521 N ASN A 37 10.159 15.834 -2.226 1.00 1.00 N ATOM 522 CA ASN A 37 11.491 15.284 -2.069 1.00 1.00 C ATOM 523 C ASN A 37 12.377 15.865 -3.163 1.00 1.00 C ATOM 524 O ASN A 37 11.885 16.168 -4.253 1.00 1.00 O ATOM 525 CB ASN A 37 11.396 13.762 -2.202 1.00 1.00 C ATOM 526 CG ASN A 37 12.731 13.066 -1.978 1.00 1.00 C ATOM 527 OD1 ASN A 37 13.046 12.666 -0.864 1.00 1.00 O ATOM 528 ND2 ASN A 37 13.539 12.905 -3.020 1.00 1.00 N ATOM 0 H ASN A 37 9.743 15.598 -3.127 1.00 1.00 H new ATOM 0 HA ASN A 37 11.916 15.532 -1.096 1.00 1.00 H new ATOM 0 HB2 ASN A 37 10.669 13.384 -1.483 1.00 1.00 H new ATOM 0 HB3 ASN A 37 11.023 13.511 -3.195 1.00 1.00 H new ATOM 0 HD21 ASN A 37 14.440 12.441 -2.900 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.259 13.245 -3.940 1.00 1.00 H new ATOM 535 N TYR A 38 13.678 15.996 -2.887 1.00 1.00 N ATOM 536 CA TYR A 38 14.646 16.336 -3.918 1.00 1.00 C ATOM 537 C TYR A 38 14.988 15.082 -4.731 1.00 1.00 C ATOM 538 O TYR A 38 14.079 14.468 -5.293 1.00 1.00 O ATOM 539 CB TYR A 38 15.856 17.118 -3.370 1.00 1.00 C ATOM 540 CG TYR A 38 16.777 17.636 -4.471 1.00 1.00 C ATOM 541 CD1 TYR A 38 16.215 18.315 -5.569 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.111 17.187 -4.555 1.00 1.00 C ATOM 543 CE1 TYR A 38 16.902 18.377 -6.792 1.00 1.00 C ATOM 544 CE2 TYR A 38 18.792 17.233 -5.785 1.00 1.00 C ATOM 545 CZ TYR A 38 18.163 17.775 -6.919 1.00 1.00 C ATOM 546 OH TYR A 38 18.771 17.705 -8.136 1.00 1.00 O ATOM 0 H TYR A 38 14.079 15.871 -1.957 1.00 1.00 H new ATOM 0 HA TYR A 38 14.199 17.046 -4.614 1.00 1.00 H new ATOM 0 HB2 TYR A 38 15.499 17.959 -2.776 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.425 16.474 -2.700 1.00 1.00 H new ATOM 0 HD1 TYR A 38 15.250 18.791 -5.470 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.610 16.808 -3.675 1.00 1.00 H new ATOM 0 HE1 TYR A 38 16.460 18.888 -7.635 1.00 1.00 H new ATOM 0 HE2 TYR A 38 19.800 16.851 -5.858 1.00 1.00 H new ATOM 0 HH TYR A 38 18.116 17.894 -8.840 1.00 1.00 H new ATOM 556 N VAL A 39 16.269 14.705 -4.820 1.00 1.00 N ATOM 557 CA VAL A 39 16.800 13.700 -5.738 1.00 1.00 C ATOM 558 C VAL A 39 16.662 14.260 -7.162 1.00 1.00 C ATOM 559 O VAL A 39 15.823 15.126 -7.418 1.00 1.00 O ATOM 560 CB VAL A 39 16.161 12.308 -5.518 1.00 1.00 C ATOM 561 CG1 VAL A 39 16.607 11.272 -6.558 1.00 1.00 C ATOM 562 CG2 VAL A 39 16.541 11.785 -4.126 1.00 1.00 C ATOM 0 H VAL A 39 16.992 15.112 -4.227 1.00 1.00 H new ATOM 0 HA VAL A 39 17.857 13.514 -5.547 1.00 1.00 H new ATOM 0 HB VAL A 39 15.083 12.440 -5.616 1.00 1.00 H new ATOM 0 HG11 VAL A 39 16.125 10.317 -6.350 1.00 1.00 H new ATOM 0 HG12 VAL A 39 16.324 11.612 -7.554 1.00 1.00 H new ATOM 0 HG13 VAL A 39 17.689 11.150 -6.510 1.00 1.00 H new ATOM 0 HG21 VAL A 39 16.091 10.804 -3.970 1.00 1.00 H new ATOM 0 HG22 VAL A 39 17.625 11.703 -4.052 1.00 1.00 H new ATOM 0 HG23 VAL A 39 16.177 12.476 -3.366 1.00 1.00 H new ATOM 572 N PHE A 40 17.496 13.812 -8.099 1.00 1.00 N ATOM 573 CA PHE A 40 17.465 14.330 -9.461 1.00 1.00 C ATOM 574 C PHE A 40 16.069 14.137 -10.092 1.00 1.00 C ATOM 575 O PHE A 40 15.291 13.295 -9.632 1.00 1.00 O ATOM 576 CB PHE A 40 18.569 13.653 -10.292 1.00 1.00 C ATOM 577 CG PHE A 40 18.237 12.242 -10.736 1.00 1.00 C ATOM 578 CD1 PHE A 40 18.498 11.147 -9.891 1.00 1.00 C ATOM 579 CD2 PHE A 40 17.600 12.032 -11.976 1.00 1.00 C ATOM 580 CE1 PHE A 40 18.090 9.856 -10.267 1.00 1.00 C ATOM 581 CE2 PHE A 40 17.195 10.740 -12.350 1.00 1.00 C ATOM 582 CZ PHE A 40 17.433 9.654 -11.493 1.00 1.00 C ATOM 0 H PHE A 40 18.200 13.092 -7.938 1.00 1.00 H new ATOM 0 HA PHE A 40 17.658 15.403 -9.444 1.00 1.00 H new ATOM 0 HB2 PHE A 40 18.769 14.262 -11.174 1.00 1.00 H new ATOM 0 HB3 PHE A 40 19.487 13.630 -9.705 1.00 1.00 H new ATOM 0 HD1 PHE A 40 19.012 11.299 -8.953 1.00 1.00 H new ATOM 0 HD2 PHE A 40 17.423 12.866 -12.639 1.00 1.00 H new ATOM 0 HE1 PHE A 40 18.281 9.018 -9.613 1.00 1.00 H new ATOM 0 HE2 PHE A 40 16.700 10.582 -13.297 1.00 1.00 H new ATOM 0 HZ PHE A 40 17.111 8.663 -11.776 1.00 1.00 H new ATOM 592 N PRO A 41 15.690 14.921 -11.111 1.00 1.00 N ATOM 593 CA PRO A 41 16.374 16.111 -11.579 1.00 1.00 C ATOM 594 C PRO A 41 16.027 17.289 -10.658 1.00 1.00 C ATOM 595 O PRO A 41 16.922 17.968 -10.160 1.00 1.00 O ATOM 596 CB PRO A 41 15.874 16.308 -13.012 1.00 1.00 C ATOM 597 CG PRO A 41 14.466 15.708 -13.015 1.00 1.00 C ATOM 598 CD PRO A 41 14.530 14.621 -11.939 1.00 1.00 C ATOM 0 HA PRO A 41 17.461 16.031 -11.565 1.00 1.00 H new ATOM 0 HB2 PRO A 41 15.856 17.363 -13.284 1.00 1.00 H new ATOM 0 HB3 PRO A 41 16.521 15.805 -13.730 1.00 1.00 H new ATOM 0 HG2 PRO A 41 13.711 16.458 -12.781 1.00 1.00 H new ATOM 0 HG3 PRO A 41 14.211 15.292 -13.989 1.00 1.00 H new ATOM 0 HD2 PRO A 41 13.619 14.614 -11.341 1.00 1.00 H new ATOM 0 HD3 PRO A 41 14.622 13.633 -12.391 1.00 1.00 H new ATOM 606 N ALA A 42 14.728 17.509 -10.426 1.00 1.00 N ATOM 607 CA ALA A 42 14.180 18.653 -9.712 1.00 1.00 C ATOM 608 C ALA A 42 13.343 18.202 -8.509 1.00 1.00 C ATOM 609 O ALA A 42 13.145 17.003 -8.286 1.00 1.00 O ATOM 610 CB ALA A 42 13.342 19.480 -10.692 1.00 1.00 C ATOM 0 H ALA A 42 14.005 16.864 -10.746 1.00 1.00 H new ATOM 0 HA ALA A 42 14.992 19.265 -9.320 1.00 1.00 H new ATOM 0 HB1 ALA A 42 12.923 20.343 -10.174 1.00 1.00 H new ATOM 0 HB2 ALA A 42 13.973 19.821 -11.513 1.00 1.00 H new ATOM 0 HB3 ALA A 42 12.533 18.866 -11.087 1.00 1.00 H new ATOM 616 N HIS A 43 12.844 19.179 -7.746 1.00 1.00 N ATOM 617 CA HIS A 43 12.041 18.967 -6.550 1.00 1.00 C ATOM 618 C HIS A 43 10.705 18.327 -6.960 1.00 1.00 C ATOM 619 O HIS A 43 9.922 18.957 -7.673 1.00 1.00 O ATOM 620 CB HIS A 43 11.796 20.304 -5.828 1.00 1.00 C ATOM 621 CG HIS A 43 12.984 21.178 -5.485 1.00 1.00 C ATOM 622 ND1 HIS A 43 12.898 22.156 -4.499 1.00 1.00 N ATOM 623 CD2 HIS A 43 14.262 21.296 -5.985 1.00 1.00 C ATOM 624 CE1 HIS A 43 14.090 22.771 -4.433 1.00 1.00 C ATOM 625 NE2 HIS A 43 14.965 22.291 -5.317 1.00 1.00 N ATOM 0 H HIS A 43 12.995 20.166 -7.954 1.00 1.00 H new ATOM 0 HA HIS A 43 12.569 18.305 -5.864 1.00 1.00 H new ATOM 0 HB2 HIS A 43 11.120 20.894 -6.447 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.268 20.086 -4.900 1.00 1.00 H new ATOM 0 HD1 HIS A 43 12.078 22.367 -3.930 1.00 1.00 H new ATOM 0 HD2 HIS A 43 14.664 20.696 -6.788 1.00 1.00 H new ATOM 0 HE1 HIS A 43 14.315 23.568 -3.739 1.00 1.00 H new ATOM 633 N LYS A 44 10.455 17.087 -6.529 1.00 1.00 N ATOM 634 CA LYS A 44 9.288 16.290 -6.904 1.00 1.00 C ATOM 635 C LYS A 44 8.277 16.273 -5.764 1.00 1.00 C ATOM 636 O LYS A 44 8.602 15.812 -4.665 1.00 1.00 O ATOM 637 CB LYS A 44 9.709 14.844 -7.165 1.00 1.00 C ATOM 638 CG LYS A 44 10.436 14.666 -8.500 1.00 1.00 C ATOM 639 CD LYS A 44 11.161 13.310 -8.538 1.00 1.00 C ATOM 640 CE LYS A 44 12.381 13.243 -7.605 1.00 1.00 C ATOM 641 NZ LYS A 44 13.375 14.295 -7.893 1.00 1.00 N ATOM 0 H LYS A 44 11.080 16.597 -5.889 1.00 1.00 H new ATOM 0 HA LYS A 44 8.848 16.732 -7.798 1.00 1.00 H new ATOM 0 HB2 LYS A 44 10.358 14.508 -6.356 1.00 1.00 H new ATOM 0 HB3 LYS A 44 8.826 14.206 -7.150 1.00 1.00 H new ATOM 0 HG2 LYS A 44 9.722 14.727 -9.321 1.00 1.00 H new ATOM 0 HG3 LYS A 44 11.154 15.474 -8.641 1.00 1.00 H new ATOM 0 HD2 LYS A 44 10.459 12.523 -8.263 1.00 1.00 H new ATOM 0 HD3 LYS A 44 11.483 13.107 -9.559 1.00 1.00 H new ATOM 0 HE2 LYS A 44 12.048 13.336 -6.571 1.00 1.00 H new ATOM 0 HE3 LYS A 44 12.854 12.266 -7.701 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 14.020 14.394 -7.083 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 13.920 14.035 -8.740 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 12.887 15.198 -8.059 1.00 1.00 H new ATOM 655 N CYS A 45 7.040 16.699 -6.034 1.00 1.00 N ATOM 656 CA CYS A 45 5.969 16.596 -5.059 1.00 1.00 C ATOM 657 C CYS A 45 5.533 15.139 -4.957 1.00 1.00 C ATOM 658 O CYS A 45 4.595 14.723 -5.636 1.00 1.00 O ATOM 659 CB CYS A 45 4.792 17.512 -5.414 1.00 1.00 C ATOM 660 SG CYS A 45 3.420 17.423 -4.235 1.00 1.00 S ATOM 0 H CYS A 45 6.763 17.117 -6.922 1.00 1.00 H new ATOM 0 HA CYS A 45 6.336 16.930 -4.088 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.147 18.541 -5.468 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.425 17.249 -6.406 1.00 1.00 H new ATOM 665 N ILE A 46 6.252 14.351 -4.160 1.00 1.00 N ATOM 666 CA ILE A 46 5.859 12.987 -3.855 1.00 1.00 C ATOM 667 C ILE A 46 4.770 13.056 -2.779 1.00 1.00 C ATOM 668 O ILE A 46 4.849 13.874 -1.854 1.00 1.00 O ATOM 669 CB ILE A 46 7.074 12.158 -3.390 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.260 12.173 -4.375 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.658 10.705 -3.104 1.00 1.00 C ATOM 672 CD1 ILE A 46 7.882 11.787 -5.808 1.00 1.00 C ATOM 0 H ILE A 46 7.120 14.644 -3.711 1.00 1.00 H new ATOM 0 HA ILE A 46 5.470 12.487 -4.742 1.00 1.00 H new ATOM 0 HB ILE A 46 7.424 12.639 -2.477 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.701 13.170 -4.382 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.027 11.488 -4.015 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.528 10.135 -2.777 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.900 10.691 -2.321 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.251 10.258 -4.011 1.00 1.00 H new ATOM 0 HD11 ILE A 46 8.769 11.821 -6.440 1.00 1.00 H new ATOM 0 HD12 ILE A 46 7.469 10.778 -5.816 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.138 12.487 -6.189 1.00 1.00 H new ATOM 684 N CYS A 47 3.741 12.214 -2.909 1.00 1.00 N ATOM 685 CA CYS A 47 2.657 12.145 -1.940 1.00 1.00 C ATOM 686 C CYS A 47 2.400 10.689 -1.546 1.00 1.00 C ATOM 687 O CYS A 47 2.457 9.808 -2.402 1.00 1.00 O ATOM 688 CB CYS A 47 1.444 12.903 -2.466 1.00 1.00 C ATOM 689 SG CYS A 47 0.184 13.119 -1.200 1.00 1.00 S ATOM 0 H CYS A 47 3.641 11.565 -3.689 1.00 1.00 H new ATOM 0 HA CYS A 47 2.927 12.647 -1.011 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.758 13.879 -2.835 1.00 1.00 H new ATOM 0 HB3 CYS A 47 1.019 12.364 -3.313 1.00 1.00 H new ATOM 694 N TYR A 48 2.152 10.427 -0.255 1.00 1.00 N ATOM 695 CA TYR A 48 2.167 9.088 0.329 1.00 1.00 C ATOM 696 C TYR A 48 0.795 8.693 0.889 1.00 1.00 C ATOM 697 O TYR A 48 0.307 9.295 1.846 1.00 1.00 O ATOM 698 CB TYR A 48 3.229 9.071 1.443 1.00 1.00 C ATOM 699 CG TYR A 48 4.531 9.805 1.145 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.570 11.208 1.226 1.00 1.00 C ATOM 701 CD2 TYR A 48 5.702 9.105 0.797 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.695 11.908 0.772 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.858 9.812 0.408 1.00 1.00 C ATOM 704 CZ TYR A 48 6.844 11.216 0.367 1.00 1.00 C ATOM 705 OH TYR A 48 7.933 11.913 -0.063 1.00 1.00 O ATOM 0 H TYR A 48 1.932 11.158 0.422 1.00 1.00 H new ATOM 0 HA TYR A 48 2.408 8.360 -0.445 1.00 1.00 H new ATOM 0 HB2 TYR A 48 2.790 9.505 2.341 1.00 1.00 H new ATOM 0 HB3 TYR A 48 3.467 8.032 1.674 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.731 11.747 1.639 1.00 1.00 H new ATOM 0 HD2 TYR A 48 5.715 8.026 0.828 1.00 1.00 H new ATOM 0 HE1 TYR A 48 5.677 12.987 0.734 1.00 1.00 H new ATOM 0 HE2 TYR A 48 7.755 9.274 0.141 1.00 1.00 H new ATOM 0 HH TYR A 48 7.695 12.858 -0.171 1.00 1.00 H new ATOM 715 N PHE A 49 0.141 7.697 0.279 1.00 1.00 N ATOM 716 CA PHE A 49 -1.195 7.282 0.681 1.00 1.00 C ATOM 717 C PHE A 49 -1.437 5.828 0.280 1.00 1.00 C ATOM 718 O PHE A 49 -0.696 5.303 -0.554 1.00 1.00 O ATOM 719 CB PHE A 49 -2.257 8.249 0.123 1.00 1.00 C ATOM 720 CG PHE A 49 -2.148 8.687 -1.330 1.00 1.00 C ATOM 721 CD1 PHE A 49 -1.134 9.589 -1.698 1.00 1.00 C ATOM 722 CD2 PHE A 49 -3.219 8.469 -2.224 1.00 1.00 C ATOM 723 CE1 PHE A 49 -1.137 10.193 -2.957 1.00 1.00 C ATOM 724 CE2 PHE A 49 -3.250 9.129 -3.470 1.00 1.00 C ATOM 725 CZ PHE A 49 -2.204 9.996 -3.834 1.00 1.00 C ATOM 0 H PHE A 49 0.525 7.164 -0.501 1.00 1.00 H new ATOM 0 HA PHE A 49 -1.280 7.329 1.767 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -3.233 7.782 0.256 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -2.246 9.146 0.742 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -0.343 9.817 -0.999 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -4.017 7.794 -1.953 1.00 1.00 H new ATOM 0 HE1 PHE A 49 -0.307 10.817 -3.254 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -4.078 8.969 -4.145 1.00 1.00 H new ATOM 0 HZ PHE A 49 -2.227 10.506 -4.786 1.00 1.00 H new ATOM 735 N PRO A 50 -2.448 5.153 0.857 1.00 1.00 N ATOM 736 CA PRO A 50 -2.801 3.791 0.483 1.00 1.00 C ATOM 737 C PRO A 50 -3.043 3.664 -1.023 1.00 1.00 C ATOM 738 O PRO A 50 -3.362 4.647 -1.699 1.00 1.00 O ATOM 739 CB PRO A 50 -4.057 3.449 1.290 1.00 1.00 C ATOM 740 CG PRO A 50 -3.920 4.339 2.524 1.00 1.00 C ATOM 741 CD PRO A 50 -3.313 5.611 1.936 1.00 1.00 C ATOM 0 HA PRO A 50 -1.990 3.097 0.704 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -4.968 3.668 0.733 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -4.092 2.392 1.555 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -4.883 4.529 2.999 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -3.275 3.891 3.280 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.087 6.282 1.563 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -2.748 6.162 2.688 1.00 1.00 H new ATOM 749 N CYS A 51 -2.847 2.464 -1.570 1.00 1.00 N ATOM 750 CA CYS A 51 -2.946 2.261 -3.009 1.00 1.00 C ATOM 751 C CYS A 51 -4.402 2.296 -3.463 1.00 1.00 C ATOM 752 O CYS A 51 -4.809 3.273 -4.087 1.00 1.00 O ATOM 753 CB CYS A 51 -2.210 0.992 -3.448 1.00 1.00 C ATOM 754 SG CYS A 51 -1.248 1.265 -4.953 1.00 1.00 S ATOM 755 OXT CYS A 51 -5.181 1.240 -3.104 1.00 0.00 O ATOM 0 H CYS A 51 -2.620 1.624 -1.038 1.00 1.00 H new ATOM 0 HA CYS A 51 -2.442 3.088 -3.510 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -1.548 0.660 -2.648 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -2.932 0.193 -3.617 1.00 1.00 H new TER 760 CYS A 51