USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=11 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= -0.184 K(o=1.6,f=-10!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 179:sc= 0.992 (180deg=0.0295) USER MOD Set 1.3: A 35 SER OG : rot 58:sc= 0.744 USER MOD Set 2.1: A 23 ASN : amide:sc= -0.0116 K(o=0.68,f=-6!) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.69 K(o=0.68,f=-2.9!) USER MOD Set 3.1: A 10 THR OG1 : rot 168:sc= 1.58 USER MOD Set 3.2: A 24 GLN : amide:sc= -1.21 K(o=0.37,f=-3.3!) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -159:sc= 2.04 (180deg=0.705) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 70:sc= 0.821 USER MOD Single : A 17 ASN : amide:sc= 0.829 K(o=0.83,f=-6.7!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 166:sc= 2.6 (180deg=2.25) USER MOD Single : A 33 HIS : no HE2:sc= -0.722 K(o=-0.72,f=-1.3) USER MOD Single : A 37 ASN : amide:sc= -0.83 K(o=-0.83,f=-0.0038) USER MOD Single : A 38 TYR OH : rot -18:sc= 1.2 USER MOD Single : A 43 HIS : no HD1:sc=-0.000657 X(o=-0.00066,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 142:sc= 2.8 (180deg=0.352) USER MOD Single : A 48 TYR OH : rot -141:sc= 1.22 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 2.541 2.020 6.235 1.00 1.00 N HETATM 2 CA PCA A 1 3.823 1.815 5.586 1.00 1.00 C HETATM 3 CB PCA A 1 4.507 0.700 6.399 1.00 1.00 C HETATM 4 CG PCA A 1 3.774 0.745 7.748 1.00 1.00 C HETATM 5 CD PCA A 1 2.469 1.445 7.427 1.00 1.00 C HETATM 6 OE PCA A 1 1.491 1.450 8.165 1.00 1.00 O HETATM 7 C PCA A 1 3.639 1.451 4.114 1.00 1.00 C HETATM 8 O PCA A 1 4.286 2.022 3.237 1.00 1.00 O HETATM 0 H2 PCA A 1 2.693 2.266 7.234 1.00 1.00 H new HETATM 0 HA PCA A 1 4.437 2.716 5.574 1.00 1.00 H new HETATM 0 HB2 PCA A 1 4.402 -0.272 5.916 1.00 1.00 H new HETATM 0 HB3 PCA A 1 5.575 0.884 6.515 1.00 1.00 H new HETATM 0 HG2 PCA A 1 3.604 -0.256 8.145 1.00 1.00 H new HETATM 0 HG3 PCA A 1 4.347 1.291 8.497 1.00 1.00 H new ATOM 15 N LYS A 2 2.716 0.527 3.837 1.00 1.00 N ATOM 16 CA LYS A 2 2.387 0.135 2.475 1.00 1.00 C ATOM 17 C LYS A 2 1.506 1.216 1.847 1.00 1.00 C ATOM 18 O LYS A 2 0.311 1.003 1.660 1.00 1.00 O ATOM 19 CB LYS A 2 1.738 -1.264 2.471 1.00 1.00 C ATOM 20 CG LYS A 2 1.837 -1.995 1.118 1.00 1.00 C ATOM 21 CD LYS A 2 0.824 -1.613 0.022 1.00 1.00 C ATOM 22 CE LYS A 2 -0.629 -1.990 0.372 1.00 1.00 C ATOM 23 NZ LYS A 2 -1.431 -0.831 0.814 1.00 1.00 N ATOM 0 H LYS A 2 2.180 0.034 4.552 1.00 1.00 H new ATOM 0 HA LYS A 2 3.287 0.054 1.865 1.00 1.00 H new ATOM 0 HB2 LYS A 2 2.212 -1.876 3.239 1.00 1.00 H new ATOM 0 HB3 LYS A 2 0.687 -1.167 2.744 1.00 1.00 H new ATOM 0 HG2 LYS A 2 2.839 -1.831 0.721 1.00 1.00 H new ATOM 0 HG3 LYS A 2 1.740 -3.064 1.307 1.00 1.00 H new ATOM 0 HD2 LYS A 2 0.880 -0.539 -0.156 1.00 1.00 H new ATOM 0 HD3 LYS A 2 1.105 -2.105 -0.909 1.00 1.00 H new ATOM 0 HE2 LYS A 2 -1.102 -2.442 -0.500 1.00 1.00 H new ATOM 0 HE3 LYS A 2 -0.624 -2.744 1.159 1.00 1.00 H new ATOM 0 HZ1 LYS A 2 -2.251 -1.164 1.361 1.00 1.00 H new ATOM 0 HZ2 LYS A 2 -0.846 -0.211 1.410 1.00 1.00 H new ATOM 0 HZ3 LYS A 2 -1.762 -0.301 -0.017 1.00 1.00 H new ATOM 37 N LEU A 3 2.089 2.373 1.536 1.00 1.00 N ATOM 38 CA LEU A 3 1.453 3.408 0.735 1.00 1.00 C ATOM 39 C LEU A 3 2.162 3.452 -0.612 1.00 1.00 C ATOM 40 O LEU A 3 3.361 3.185 -0.679 1.00 1.00 O ATOM 41 CB LEU A 3 1.547 4.781 1.405 1.00 1.00 C ATOM 42 CG LEU A 3 0.901 4.809 2.799 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.000 4.871 3.864 1.00 1.00 C ATOM 44 CD2 LEU A 3 -0.038 6.011 2.950 1.00 1.00 C ATOM 0 H LEU A 3 3.031 2.618 1.840 1.00 1.00 H new ATOM 0 HA LEU A 3 0.395 3.172 0.621 1.00 1.00 H new ATOM 0 HB2 LEU A 3 2.595 5.068 1.490 1.00 1.00 H new ATOM 0 HB3 LEU A 3 1.063 5.524 0.770 1.00 1.00 H new ATOM 0 HG LEU A 3 0.310 3.902 2.926 1.00 1.00 H new ATOM 0 HD11 LEU A 3 1.546 4.891 4.855 1.00 1.00 H new ATOM 0 HD12 LEU A 3 2.641 3.994 3.776 1.00 1.00 H new ATOM 0 HD13 LEU A 3 2.596 5.772 3.720 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -0.480 6.004 3.946 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.526 6.933 2.810 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.828 5.952 2.202 1.00 1.00 H new ATOM 56 N CYS A 4 1.445 3.812 -1.676 1.00 1.00 N ATOM 57 CA CYS A 4 2.085 4.070 -2.960 1.00 1.00 C ATOM 58 C CYS A 4 2.461 5.545 -3.005 1.00 1.00 C ATOM 59 O CYS A 4 1.608 6.410 -2.793 1.00 1.00 O ATOM 60 CB CYS A 4 1.216 3.656 -4.153 1.00 1.00 C ATOM 61 SG CYS A 4 1.019 1.860 -4.300 1.00 1.00 S ATOM 0 H CYS A 4 0.432 3.930 -1.673 1.00 1.00 H new ATOM 0 HA CYS A 4 2.981 3.455 -3.046 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.233 4.117 -4.056 1.00 1.00 H new ATOM 0 HB3 CYS A 4 1.660 4.043 -5.070 1.00 1.00 H new ATOM 66 N GLU A 5 3.746 5.808 -3.254 1.00 1.00 N ATOM 67 CA GLU A 5 4.298 7.127 -3.495 1.00 1.00 C ATOM 68 C GLU A 5 3.986 7.516 -4.937 1.00 1.00 C ATOM 69 O GLU A 5 4.683 7.073 -5.847 1.00 1.00 O ATOM 70 CB GLU A 5 5.818 7.080 -3.272 1.00 1.00 C ATOM 71 CG GLU A 5 6.152 6.928 -1.786 1.00 1.00 C ATOM 72 CD GLU A 5 7.656 6.930 -1.532 1.00 1.00 C ATOM 73 OE1 GLU A 5 8.151 7.793 -0.809 1.00 1.00 O ATOM 74 OE2 GLU A 5 8.367 5.946 -2.141 1.00 1.00 O ATOM 0 H GLU A 5 4.452 5.073 -3.293 1.00 1.00 H new ATOM 0 HA GLU A 5 3.865 7.861 -2.816 1.00 1.00 H new ATOM 0 HB2 GLU A 5 6.245 6.247 -3.831 1.00 1.00 H new ATOM 0 HB3 GLU A 5 6.274 7.991 -3.659 1.00 1.00 H new ATOM 0 HG2 GLU A 5 5.689 7.741 -1.226 1.00 1.00 H new ATOM 0 HG3 GLU A 5 5.723 5.998 -1.412 1.00 1.00 H new ATOM 82 N ARG A 6 2.952 8.331 -5.158 1.00 1.00 N ATOM 83 CA ARG A 6 2.667 8.876 -6.478 1.00 1.00 C ATOM 84 C ARG A 6 3.474 10.173 -6.613 1.00 1.00 C ATOM 85 O ARG A 6 3.254 11.087 -5.814 1.00 1.00 O ATOM 86 CB ARG A 6 1.151 9.105 -6.649 1.00 1.00 C ATOM 87 CG ARG A 6 0.636 8.698 -8.034 1.00 1.00 C ATOM 88 CD ARG A 6 -0.895 8.663 -8.120 1.00 1.00 C ATOM 89 NE ARG A 6 -1.460 9.987 -8.427 1.00 1.00 N ATOM 90 CZ ARG A 6 -2.707 10.390 -8.137 1.00 1.00 C ATOM 91 NH1 ARG A 6 -3.572 9.557 -7.551 1.00 1.00 N ATOM 92 NH2 ARG A 6 -3.091 11.636 -8.414 1.00 1.00 N ATOM 0 H ARG A 6 2.298 8.626 -4.433 1.00 1.00 H new ATOM 0 HA ARG A 6 2.958 8.184 -7.268 1.00 1.00 H new ATOM 0 HB2 ARG A 6 0.615 8.538 -5.887 1.00 1.00 H new ATOM 0 HB3 ARG A 6 0.927 10.158 -6.479 1.00 1.00 H new ATOM 0 HG2 ARG A 6 1.020 9.397 -8.778 1.00 1.00 H new ATOM 0 HG3 ARG A 6 1.031 7.714 -8.287 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -1.199 7.952 -8.888 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -1.303 8.305 -7.175 1.00 1.00 H new ATOM 0 HE ARG A 6 -0.852 10.655 -8.901 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -3.287 8.605 -7.320 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -4.517 9.873 -7.335 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -2.436 12.287 -8.848 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -4.039 11.939 -8.192 1.00 1.00 H new ATOM 106 N PRO A 7 4.415 10.274 -7.570 1.00 1.00 N ATOM 107 CA PRO A 7 5.090 11.526 -7.854 1.00 1.00 C ATOM 108 C PRO A 7 4.104 12.445 -8.572 1.00 1.00 C ATOM 109 O PRO A 7 3.814 13.550 -8.115 1.00 1.00 O ATOM 110 CB PRO A 7 6.308 11.161 -8.705 1.00 1.00 C ATOM 111 CG PRO A 7 5.915 9.852 -9.396 1.00 1.00 C ATOM 112 CD PRO A 7 4.894 9.215 -8.450 1.00 1.00 C ATOM 0 HA PRO A 7 5.427 12.061 -6.966 1.00 1.00 H new ATOM 0 HB2 PRO A 7 6.533 11.942 -9.432 1.00 1.00 H new ATOM 0 HB3 PRO A 7 7.198 11.033 -8.089 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.484 10.036 -10.380 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.780 9.204 -9.542 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.069 8.776 -9.011 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.351 8.411 -7.873 1.00 1.00 H new ATOM 120 N SER A 8 3.525 11.971 -9.679 1.00 1.00 N ATOM 121 CA SER A 8 2.452 12.687 -10.333 1.00 1.00 C ATOM 122 C SER A 8 1.198 12.561 -9.468 1.00 1.00 C ATOM 123 O SER A 8 0.327 11.728 -9.721 1.00 1.00 O ATOM 124 CB SER A 8 2.248 12.095 -11.733 1.00 1.00 C ATOM 125 OG SER A 8 3.506 11.917 -12.358 1.00 1.00 O ATOM 0 H SER A 8 3.788 11.096 -10.132 1.00 1.00 H new ATOM 0 HA SER A 8 2.684 13.746 -10.449 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.726 11.141 -11.663 1.00 1.00 H new ATOM 0 HB3 SER A 8 1.623 12.757 -12.332 1.00 1.00 H new ATOM 0 HG SER A 8 3.376 11.537 -13.252 1.00 1.00 H new ATOM 131 N GLY A 9 1.099 13.411 -8.448 1.00 1.00 N ATOM 132 CA GLY A 9 -0.080 13.514 -7.619 1.00 1.00 C ATOM 133 C GLY A 9 -1.085 14.357 -8.389 1.00 1.00 C ATOM 134 O GLY A 9 -1.792 13.858 -9.261 1.00 1.00 O ATOM 0 H GLY A 9 1.847 14.050 -8.179 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -0.488 12.527 -7.403 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.160 13.976 -6.661 1.00 1.00 H new ATOM 138 N THR A 10 -1.116 15.643 -8.068 1.00 1.00 N ATOM 139 CA THR A 10 -1.818 16.685 -8.790 1.00 1.00 C ATOM 140 C THR A 10 -0.721 17.526 -9.435 1.00 1.00 C ATOM 141 O THR A 10 -0.500 17.487 -10.646 1.00 1.00 O ATOM 142 CB THR A 10 -2.620 17.498 -7.764 1.00 1.00 C ATOM 143 OG1 THR A 10 -1.861 17.596 -6.566 1.00 1.00 O ATOM 144 CG2 THR A 10 -3.952 16.816 -7.451 1.00 1.00 C ATOM 0 H THR A 10 -0.623 16.003 -7.251 1.00 1.00 H new ATOM 0 HA THR A 10 -2.511 16.317 -9.547 1.00 1.00 H new ATOM 0 HB THR A 10 -2.822 18.486 -8.177 1.00 1.00 H new ATOM 0 HG1 THR A 10 -2.262 18.270 -5.979 1.00 1.00 H new ATOM 0 HG21 THR A 10 -4.503 17.410 -6.722 1.00 1.00 H new ATOM 0 HG22 THR A 10 -4.539 16.728 -8.365 1.00 1.00 H new ATOM 0 HG23 THR A 10 -3.765 15.823 -7.043 1.00 1.00 H new ATOM 152 N TRP A 11 0.017 18.215 -8.564 1.00 1.00 N ATOM 153 CA TRP A 11 1.185 19.030 -8.842 1.00 1.00 C ATOM 154 C TRP A 11 2.325 18.151 -9.366 1.00 1.00 C ATOM 155 O TRP A 11 3.326 17.909 -8.695 1.00 1.00 O ATOM 156 CB TRP A 11 1.538 19.743 -7.536 1.00 1.00 C ATOM 157 CG TRP A 11 2.599 20.798 -7.525 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.564 21.030 -8.444 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.824 21.765 -6.465 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.374 22.062 -8.016 1.00 1.00 N ATOM 161 CE2 TRP A 11 3.951 22.562 -6.802 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.188 22.030 -5.237 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.423 23.572 -5.953 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.677 23.005 -4.358 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.820 23.743 -4.695 1.00 1.00 C ATOM 0 H TRP A 11 -0.210 18.213 -7.570 1.00 1.00 H new ATOM 0 HA TRP A 11 0.997 19.770 -9.620 1.00 1.00 H new ATOM 0 HB2 TRP A 11 0.623 20.199 -7.158 1.00 1.00 H new ATOM 0 HB3 TRP A 11 1.834 18.978 -6.818 1.00 1.00 H new ATOM 0 HD1 TRP A 11 3.683 20.490 -9.372 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.182 22.411 -8.531 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.305 21.470 -4.967 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.238 24.210 -6.261 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 2.173 23.188 -3.420 1.00 1.00 H new ATOM 0 HH2 TRP A 11 4.238 24.444 -3.987 1.00 1.00 H new ATOM 176 N SER A 12 2.183 17.709 -10.611 1.00 1.00 N ATOM 177 CA SER A 12 3.080 16.757 -11.234 1.00 1.00 C ATOM 178 C SER A 12 4.219 17.537 -11.890 1.00 1.00 C ATOM 179 O SER A 12 4.367 17.524 -13.109 1.00 1.00 O ATOM 180 CB SER A 12 2.272 15.941 -12.250 1.00 1.00 C ATOM 181 OG SER A 12 1.141 15.364 -11.616 1.00 1.00 O ATOM 0 H SER A 12 1.425 18.012 -11.223 1.00 1.00 H new ATOM 0 HA SER A 12 3.516 16.065 -10.513 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.952 16.582 -13.072 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.897 15.159 -12.681 1.00 1.00 H new ATOM 0 HG SER A 12 0.500 16.069 -11.385 1.00 1.00 H new ATOM 187 N GLY A 13 4.998 18.247 -11.069 1.00 1.00 N ATOM 188 CA GLY A 13 6.039 19.148 -11.534 1.00 1.00 C ATOM 189 C GLY A 13 7.002 19.500 -10.406 1.00 1.00 C ATOM 190 O GLY A 13 6.992 18.860 -9.353 1.00 1.00 O ATOM 0 H GLY A 13 4.917 18.207 -10.053 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.588 18.683 -12.353 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.587 20.058 -11.929 1.00 1.00 H new ATOM 194 N VAL A 14 7.835 20.523 -10.630 1.00 1.00 N ATOM 195 CA VAL A 14 8.786 20.997 -9.633 1.00 1.00 C ATOM 196 C VAL A 14 8.002 21.424 -8.392 1.00 1.00 C ATOM 197 O VAL A 14 7.047 22.192 -8.491 1.00 1.00 O ATOM 198 CB VAL A 14 9.649 22.143 -10.186 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.719 22.562 -9.168 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.350 21.740 -11.491 1.00 1.00 C ATOM 0 H VAL A 14 7.864 21.041 -11.508 1.00 1.00 H new ATOM 0 HA VAL A 14 9.477 20.197 -9.367 1.00 1.00 H new ATOM 0 HB VAL A 14 8.976 22.978 -10.382 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.317 23.374 -9.582 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.236 22.898 -8.250 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.365 21.712 -8.948 1.00 1.00 H new ATOM 0 HG21 VAL A 14 10.951 22.574 -11.854 1.00 1.00 H new ATOM 0 HG22 VAL A 14 10.995 20.881 -11.307 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.602 21.479 -12.240 1.00 1.00 H new ATOM 210 N CYS A 15 8.405 20.915 -7.230 1.00 1.00 N ATOM 211 CA CYS A 15 7.640 21.023 -5.994 1.00 1.00 C ATOM 212 C CYS A 15 7.684 22.405 -5.361 1.00 1.00 C ATOM 213 O CYS A 15 6.789 22.738 -4.592 1.00 1.00 O ATOM 214 CB CYS A 15 8.156 20.014 -4.970 1.00 1.00 C ATOM 215 SG CYS A 15 9.494 20.620 -3.923 1.00 1.00 S ATOM 0 H CYS A 15 9.284 20.409 -7.121 1.00 1.00 H new ATOM 0 HA CYS A 15 6.605 20.821 -6.271 1.00 1.00 H new ATOM 0 HB2 CYS A 15 7.326 19.706 -4.334 1.00 1.00 H new ATOM 0 HB3 CYS A 15 8.500 19.125 -5.498 1.00 1.00 H new ATOM 220 N GLY A 16 8.769 23.160 -5.552 1.00 1.00 N ATOM 221 CA GLY A 16 8.967 24.448 -4.896 1.00 1.00 C ATOM 222 C GLY A 16 9.247 24.352 -3.387 1.00 1.00 C ATOM 223 O GLY A 16 10.136 25.039 -2.890 1.00 1.00 O ATOM 0 H GLY A 16 9.536 22.891 -6.169 1.00 1.00 H new ATOM 0 HA2 GLY A 16 9.799 24.963 -5.376 1.00 1.00 H new ATOM 0 HA3 GLY A 16 8.080 25.062 -5.051 1.00 1.00 H new ATOM 227 N ASN A 17 8.495 23.535 -2.641 1.00 1.00 N ATOM 228 CA ASN A 17 8.500 23.504 -1.186 1.00 1.00 C ATOM 229 C ASN A 17 7.699 22.306 -0.662 1.00 1.00 C ATOM 230 O ASN A 17 6.598 22.022 -1.135 1.00 1.00 O ATOM 231 CB ASN A 17 7.893 24.803 -0.639 1.00 1.00 C ATOM 232 CG ASN A 17 7.729 24.727 0.874 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.670 24.357 1.370 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.784 25.034 1.622 1.00 1.00 N ATOM 0 H ASN A 17 7.850 22.860 -3.051 1.00 1.00 H new ATOM 0 HA ASN A 17 9.532 23.407 -0.848 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.533 25.646 -0.898 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.925 24.982 -1.106 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.726 24.965 2.638 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.651 25.339 1.180 1.00 1.00 H new ATOM 241 N ASN A 18 8.252 21.627 0.349 1.00 1.00 N ATOM 242 CA ASN A 18 7.672 20.467 1.007 1.00 1.00 C ATOM 243 C ASN A 18 6.247 20.695 1.486 1.00 1.00 C ATOM 244 O ASN A 18 5.326 19.991 1.082 1.00 1.00 O ATOM 245 CB ASN A 18 8.572 20.100 2.189 1.00 1.00 C ATOM 246 CG ASN A 18 8.128 18.789 2.812 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.174 18.745 3.586 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.789 17.695 2.461 1.00 1.00 N ATOM 0 H ASN A 18 9.156 21.888 0.743 1.00 1.00 H new ATOM 0 HA ASN A 18 7.615 19.657 0.280 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.606 20.018 1.854 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.541 20.893 2.936 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.509 16.788 2.835 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.577 17.760 1.817 1.00 1.00 H new ATOM 255 N ASN A 19 6.101 21.643 2.405 1.00 1.00 N ATOM 256 CA ASN A 19 4.830 21.963 3.042 1.00 1.00 C ATOM 257 C ASN A 19 3.765 22.323 2.007 1.00 1.00 C ATOM 258 O ASN A 19 2.633 21.857 2.106 1.00 1.00 O ATOM 259 CB ASN A 19 5.001 23.090 4.064 1.00 1.00 C ATOM 260 CG ASN A 19 3.664 23.390 4.736 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.126 22.548 5.447 1.00 1.00 O ATOM 262 ND2 ASN A 19 3.108 24.577 4.509 1.00 1.00 N ATOM 0 H ASN A 19 6.876 22.220 2.733 1.00 1.00 H new ATOM 0 HA ASN A 19 4.490 21.073 3.571 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.739 22.804 4.814 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.379 23.986 3.571 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.209 24.808 4.931 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.581 25.256 3.913 1.00 1.00 H new ATOM 269 N ALA A 20 4.121 23.137 1.010 1.00 1.00 N ATOM 270 CA ALA A 20 3.204 23.469 -0.070 1.00 1.00 C ATOM 271 C ALA A 20 2.748 22.199 -0.783 1.00 1.00 C ATOM 272 O ALA A 20 1.549 21.934 -0.851 1.00 1.00 O ATOM 273 CB ALA A 20 3.854 24.429 -1.065 1.00 1.00 C ATOM 0 H ALA A 20 5.039 23.575 0.933 1.00 1.00 H new ATOM 0 HA ALA A 20 2.335 23.965 0.362 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.147 24.661 -1.862 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.137 25.348 -0.552 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.742 23.964 -1.492 1.00 1.00 H new ATOM 279 N CYS A 21 3.706 21.420 -1.304 1.00 1.00 N ATOM 280 CA CYS A 21 3.427 20.172 -2.011 1.00 1.00 C ATOM 281 C CYS A 21 2.479 19.293 -1.187 1.00 1.00 C ATOM 282 O CYS A 21 1.423 18.882 -1.668 1.00 1.00 O ATOM 283 CB CYS A 21 4.737 19.424 -2.298 1.00 1.00 C ATOM 284 SG CYS A 21 4.627 17.612 -2.356 1.00 1.00 S ATOM 0 H CYS A 21 4.700 21.643 -1.244 1.00 1.00 H new ATOM 0 HA CYS A 21 2.943 20.407 -2.959 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.130 19.774 -3.252 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.464 19.699 -1.534 1.00 1.00 H new ATOM 289 N LYS A 22 2.869 19.042 0.067 1.00 1.00 N ATOM 290 CA LYS A 22 2.134 18.275 1.062 1.00 1.00 C ATOM 291 C LYS A 22 0.692 18.772 1.158 1.00 1.00 C ATOM 292 O LYS A 22 -0.247 18.024 0.874 1.00 1.00 O ATOM 293 CB LYS A 22 2.888 18.419 2.398 1.00 1.00 C ATOM 294 CG LYS A 22 2.179 17.844 3.638 1.00 1.00 C ATOM 295 CD LYS A 22 2.927 18.155 4.953 1.00 1.00 C ATOM 296 CE LYS A 22 4.057 17.183 5.337 1.00 1.00 C ATOM 297 NZ LYS A 22 5.158 17.147 4.355 1.00 1.00 N ATOM 0 H LYS A 22 3.757 19.391 0.429 1.00 1.00 H new ATOM 0 HA LYS A 22 2.077 17.222 0.788 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.858 17.931 2.300 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.080 19.478 2.572 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.169 18.251 3.695 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.082 16.764 3.527 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.348 19.158 4.879 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.200 18.173 5.765 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.457 17.469 6.310 1.00 1.00 H new ATOM 0 HE3 LYS A 22 3.643 16.180 5.444 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 5.893 16.487 4.681 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 4.792 16.830 3.435 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 5.566 18.098 4.256 1.00 1.00 H new ATOM 311 N ASN A 23 0.536 20.026 1.596 1.00 1.00 N ATOM 312 CA ASN A 23 -0.757 20.652 1.815 1.00 1.00 C ATOM 313 C ASN A 23 -1.588 20.488 0.555 1.00 1.00 C ATOM 314 O ASN A 23 -2.585 19.777 0.569 1.00 1.00 O ATOM 315 CB ASN A 23 -0.567 22.131 2.191 1.00 1.00 C ATOM 316 CG ASN A 23 -1.872 22.905 2.410 1.00 1.00 C ATOM 317 OD1 ASN A 23 -2.910 22.642 1.807 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.829 23.906 3.284 1.00 1.00 N ATOM 0 H ASN A 23 1.323 20.639 1.810 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.281 20.176 2.644 1.00 1.00 H new ATOM 0 HB2 ASN A 23 0.031 22.187 3.101 1.00 1.00 H new ATOM 0 HB3 ASN A 23 0.004 22.622 1.403 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.664 24.465 3.460 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -0.961 24.115 3.778 1.00 1.00 H new ATOM 325 N GLN A 24 -1.137 21.096 -0.542 1.00 1.00 N ATOM 326 CA GLN A 24 -1.814 21.055 -1.824 1.00 1.00 C ATOM 327 C GLN A 24 -2.252 19.634 -2.163 1.00 1.00 C ATOM 328 O GLN A 24 -3.418 19.439 -2.500 1.00 1.00 O ATOM 329 CB GLN A 24 -0.895 21.718 -2.862 1.00 1.00 C ATOM 330 CG GLN A 24 -1.446 21.748 -4.292 1.00 1.00 C ATOM 331 CD GLN A 24 -1.446 20.385 -4.976 1.00 1.00 C ATOM 332 OE1 GLN A 24 -2.393 20.039 -5.670 1.00 1.00 O ATOM 333 NE2 GLN A 24 -0.407 19.573 -4.778 1.00 1.00 N ATOM 0 H GLN A 24 -0.274 21.639 -0.558 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.746 21.621 -1.807 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.693 22.741 -2.545 1.00 1.00 H new ATOM 0 HB3 GLN A 24 0.060 21.192 -2.868 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.465 22.135 -4.272 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -0.853 22.443 -4.886 1.00 1.00 H new ATOM 0 HE21 GLN A 24 0.374 19.877 -4.197 1.00 1.00 H new ATOM 0 HE22 GLN A 24 -0.393 18.648 -5.208 1.00 1.00 H new ATOM 342 N CYS A 25 -1.368 18.639 -2.045 1.00 1.00 N ATOM 343 CA CYS A 25 -1.758 17.273 -2.354 1.00 1.00 C ATOM 344 C CYS A 25 -2.965 16.843 -1.530 1.00 1.00 C ATOM 345 O CYS A 25 -4.002 16.507 -2.098 1.00 1.00 O ATOM 346 CB CYS A 25 -0.636 16.270 -2.113 1.00 1.00 C ATOM 347 SG CYS A 25 -1.264 14.607 -2.411 1.00 1.00 S ATOM 0 H CYS A 25 -0.400 18.755 -1.744 1.00 1.00 H new ATOM 0 HA CYS A 25 -2.005 17.274 -3.416 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.205 16.479 -2.774 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.267 16.356 -1.091 1.00 1.00 H new ATOM 352 N ILE A 26 -2.820 16.820 -0.200 1.00 1.00 N ATOM 353 CA ILE A 26 -3.835 16.219 0.665 1.00 1.00 C ATOM 354 C ILE A 26 -5.073 17.121 0.782 1.00 1.00 C ATOM 355 O ILE A 26 -6.153 16.686 1.199 1.00 1.00 O ATOM 356 CB ILE A 26 -3.218 15.868 2.033 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.970 17.114 2.904 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.922 15.072 1.816 1.00 1.00 C ATOM 359 CD1 ILE A 26 -2.301 16.785 4.241 1.00 1.00 C ATOM 0 H ILE A 26 -2.017 17.207 0.295 1.00 1.00 H new ATOM 0 HA ILE A 26 -4.183 15.289 0.215 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.933 15.254 2.581 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.344 17.816 2.354 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.920 17.614 3.093 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.483 14.822 2.782 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -2.145 14.155 1.270 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -1.217 15.673 1.242 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -2.153 17.703 4.809 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.937 16.106 4.809 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.336 16.312 4.058 1.00 1.00 H new ATOM 371 N ASN A 27 -4.916 18.385 0.388 1.00 1.00 N ATOM 372 CA ASN A 27 -5.962 19.387 0.380 1.00 1.00 C ATOM 373 C ASN A 27 -6.822 19.164 -0.859 1.00 1.00 C ATOM 374 O ASN A 27 -8.018 18.902 -0.731 1.00 1.00 O ATOM 375 CB ASN A 27 -5.284 20.759 0.428 1.00 1.00 C ATOM 376 CG ASN A 27 -6.222 21.946 0.561 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.403 21.874 0.241 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.676 23.058 1.043 1.00 1.00 N ATOM 0 H ASN A 27 -4.021 18.744 0.055 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.628 19.323 1.240 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.588 20.772 1.267 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.693 20.885 -0.479 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.245 23.897 1.159 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.688 23.073 1.297 1.00 1.00 H new ATOM 385 N LEU A 28 -6.209 19.166 -2.046 1.00 1.00 N ATOM 386 CA LEU A 28 -6.916 18.912 -3.292 1.00 1.00 C ATOM 387 C LEU A 28 -7.323 17.437 -3.384 1.00 1.00 C ATOM 388 O LEU A 28 -8.506 17.125 -3.245 1.00 1.00 O ATOM 389 CB LEU A 28 -6.088 19.387 -4.499 1.00 1.00 C ATOM 390 CG LEU A 28 -6.336 20.869 -4.833 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.810 21.807 -3.741 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.679 21.215 -6.173 1.00 1.00 C ATOM 0 H LEU A 28 -5.212 19.344 -2.164 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.838 19.494 -3.307 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.029 19.236 -4.291 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.333 18.776 -5.368 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.415 21.013 -4.896 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -6.009 22.841 -4.023 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.311 21.585 -2.799 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.736 21.663 -3.624 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -5.857 22.265 -6.405 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.606 21.034 -6.109 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -6.106 20.592 -6.959 1.00 1.00 H new ATOM 404 N GLU A 29 -6.373 16.508 -3.549 1.00 1.00 N ATOM 405 CA GLU A 29 -6.717 15.087 -3.597 1.00 1.00 C ATOM 406 C GLU A 29 -6.703 14.560 -2.163 1.00 1.00 C ATOM 407 O GLU A 29 -6.517 15.338 -1.233 1.00 1.00 O ATOM 408 CB GLU A 29 -5.847 14.311 -4.604 1.00 1.00 C ATOM 409 CG GLU A 29 -4.329 14.351 -4.375 1.00 1.00 C ATOM 410 CD GLU A 29 -3.566 13.632 -5.485 1.00 1.00 C ATOM 411 OE1 GLU A 29 -4.153 12.852 -6.237 1.00 1.00 O ATOM 412 OE2 GLU A 29 -2.240 13.918 -5.576 1.00 1.00 O ATOM 0 H GLU A 29 -5.379 16.712 -3.650 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.722 14.935 -3.991 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.165 13.269 -4.597 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -6.051 14.700 -5.602 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.998 15.388 -4.320 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -4.094 13.890 -3.416 1.00 1.00 H new ATOM 420 N LYS A 30 -7.023 13.284 -1.939 1.00 1.00 N ATOM 421 CA LYS A 30 -7.272 12.754 -0.595 1.00 1.00 C ATOM 422 C LYS A 30 -6.169 11.833 -0.072 1.00 1.00 C ATOM 423 O LYS A 30 -6.356 11.146 0.935 1.00 1.00 O ATOM 424 CB LYS A 30 -8.703 12.206 -0.504 1.00 1.00 C ATOM 425 CG LYS A 30 -9.715 13.366 -0.614 1.00 1.00 C ATOM 426 CD LYS A 30 -9.787 14.233 0.663 1.00 1.00 C ATOM 427 CE LYS A 30 -9.906 15.745 0.384 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.628 16.382 -0.011 1.00 1.00 N ATOM 0 H LYS A 30 -7.117 12.590 -2.681 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.215 13.578 0.116 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.877 11.483 -1.301 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.841 11.679 0.440 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.443 13.998 -1.460 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.704 12.959 -0.825 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.642 13.915 1.259 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -8.895 14.053 1.264 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.639 15.903 -0.407 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -10.288 16.241 1.276 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.818 17.324 -0.408 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -8.014 16.475 0.823 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.154 15.795 -0.726 1.00 1.00 H new ATOM 442 N ALA A 31 -5.016 11.826 -0.748 1.00 1.00 N ATOM 443 CA ALA A 31 -3.794 11.201 -0.249 1.00 1.00 C ATOM 444 C ALA A 31 -3.581 11.568 1.228 1.00 1.00 C ATOM 445 O ALA A 31 -4.126 12.567 1.705 1.00 1.00 O ATOM 446 CB ALA A 31 -2.626 11.730 -1.067 1.00 1.00 C ATOM 0 H ALA A 31 -4.907 12.259 -1.665 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.869 10.117 -0.336 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.700 11.278 -0.713 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.774 11.479 -2.117 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.566 12.813 -0.957 1.00 1.00 H new ATOM 452 N ARG A 32 -2.839 10.750 1.976 1.00 1.00 N ATOM 453 CA ARG A 32 -2.779 10.902 3.425 1.00 1.00 C ATOM 454 C ARG A 32 -1.657 11.842 3.842 1.00 1.00 C ATOM 455 O ARG A 32 -1.938 12.877 4.441 1.00 1.00 O ATOM 456 CB ARG A 32 -2.752 9.526 4.100 1.00 1.00 C ATOM 457 CG ARG A 32 -3.994 8.675 3.760 1.00 1.00 C ATOM 458 CD ARG A 32 -5.331 9.212 4.313 1.00 1.00 C ATOM 459 NE ARG A 32 -5.831 10.390 3.573 1.00 1.00 N ATOM 460 CZ ARG A 32 -6.310 11.517 4.122 1.00 1.00 C ATOM 461 NH1 ARG A 32 -6.791 11.509 5.370 1.00 1.00 N ATOM 462 NH2 ARG A 32 -6.274 12.653 3.420 1.00 1.00 N ATOM 0 H ARG A 32 -2.278 9.984 1.605 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.686 11.391 3.780 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -1.854 8.991 3.791 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -2.690 9.656 5.180 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -4.074 8.595 2.676 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -3.840 7.667 4.144 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -6.079 8.420 4.272 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -5.204 9.477 5.363 1.00 1.00 H new ATOM 0 HE ARG A 32 -5.810 10.342 2.554 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -6.795 10.643 5.909 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -7.154 12.369 5.782 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -5.885 12.658 2.477 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.635 13.516 3.827 1.00 1.00 H new ATOM 476 N HIS A 33 -0.401 11.475 3.592 1.00 1.00 N ATOM 477 CA HIS A 33 0.719 12.398 3.725 1.00 1.00 C ATOM 478 C HIS A 33 1.214 12.773 2.331 1.00 1.00 C ATOM 479 O HIS A 33 0.940 12.074 1.355 1.00 1.00 O ATOM 480 CB HIS A 33 1.810 11.870 4.670 1.00 1.00 C ATOM 481 CG HIS A 33 2.087 10.392 4.620 1.00 1.00 C ATOM 482 ND1 HIS A 33 1.192 9.459 5.121 1.00 1.00 N ATOM 483 CD2 HIS A 33 3.199 9.670 4.260 1.00 1.00 C ATOM 484 CE1 HIS A 33 1.769 8.253 5.015 1.00 1.00 C ATOM 485 NE2 HIS A 33 2.992 8.313 4.487 1.00 1.00 N ATOM 0 H HIS A 33 -0.135 10.536 3.294 1.00 1.00 H new ATOM 0 HA HIS A 33 0.386 13.314 4.213 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.737 12.398 4.448 1.00 1.00 H new ATOM 0 HB3 HIS A 33 1.531 12.130 5.691 1.00 1.00 H new ATOM 0 HD1 HIS A 33 0.265 9.654 5.500 1.00 1.00 H new ATOM 0 HD2 HIS A 33 4.106 10.096 3.857 1.00 1.00 H new ATOM 0 HE1 HIS A 33 1.295 7.333 5.324 1.00 1.00 H new ATOM 493 N GLY A 34 1.959 13.872 2.247 1.00 1.00 N ATOM 494 CA GLY A 34 2.655 14.313 1.056 1.00 1.00 C ATOM 495 C GLY A 34 3.906 15.037 1.513 1.00 1.00 C ATOM 496 O GLY A 34 3.979 15.423 2.681 1.00 1.00 O ATOM 0 H GLY A 34 2.095 14.499 3.040 1.00 1.00 H new ATOM 0 HA2 GLY A 34 2.911 13.464 0.423 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.023 14.974 0.463 1.00 1.00 H new ATOM 500 N SER A 35 4.911 15.174 0.651 1.00 1.00 N ATOM 501 CA SER A 35 6.181 15.805 0.974 1.00 1.00 C ATOM 502 C SER A 35 6.957 15.995 -0.318 1.00 1.00 C ATOM 503 O SER A 35 6.870 15.177 -1.229 1.00 1.00 O ATOM 504 CB SER A 35 6.993 14.927 1.941 1.00 1.00 C ATOM 505 OG SER A 35 6.519 15.093 3.266 1.00 1.00 O ATOM 0 H SER A 35 4.860 14.841 -0.312 1.00 1.00 H new ATOM 0 HA SER A 35 6.000 16.765 1.458 1.00 1.00 H new ATOM 0 HB2 SER A 35 6.914 13.880 1.647 1.00 1.00 H new ATOM 0 HB3 SER A 35 8.048 15.194 1.888 1.00 1.00 H new ATOM 0 HG SER A 35 5.565 14.871 3.302 1.00 1.00 H new ATOM 511 N CYS A 36 7.733 17.069 -0.389 1.00 1.00 N ATOM 512 CA CYS A 36 8.674 17.242 -1.474 1.00 1.00 C ATOM 513 C CYS A 36 9.928 16.443 -1.170 1.00 1.00 C ATOM 514 O CYS A 36 10.414 16.487 -0.039 1.00 1.00 O ATOM 515 CB CYS A 36 9.031 18.704 -1.663 1.00 1.00 C ATOM 516 SG CYS A 36 10.185 18.896 -3.019 1.00 1.00 S ATOM 0 H CYS A 36 7.725 17.828 0.292 1.00 1.00 H new ATOM 0 HA CYS A 36 8.215 16.887 -2.397 1.00 1.00 H new ATOM 0 HB2 CYS A 36 8.129 19.282 -1.861 1.00 1.00 H new ATOM 0 HB3 CYS A 36 9.469 19.099 -0.746 1.00 1.00 H new ATOM 521 N ASN A 37 10.438 15.739 -2.178 1.00 1.00 N ATOM 522 CA ASN A 37 11.682 14.992 -2.143 1.00 1.00 C ATOM 523 C ASN A 37 12.636 15.630 -3.148 1.00 1.00 C ATOM 524 O ASN A 37 12.181 16.225 -4.124 1.00 1.00 O ATOM 525 CB ASN A 37 11.377 13.544 -2.535 1.00 1.00 C ATOM 526 CG ASN A 37 12.596 12.639 -2.441 1.00 1.00 C ATOM 527 OD1 ASN A 37 12.845 12.032 -1.406 1.00 1.00 O ATOM 528 ND2 ASN A 37 13.376 12.524 -3.511 1.00 1.00 N ATOM 0 H ASN A 37 9.969 15.674 -3.081 1.00 1.00 H new ATOM 0 HA ASN A 37 12.137 15.006 -1.152 1.00 1.00 H new ATOM 0 HB2 ASN A 37 10.591 13.155 -1.888 1.00 1.00 H new ATOM 0 HB3 ASN A 37 10.991 13.522 -3.554 1.00 1.00 H new ATOM 0 HD21 ASN A 37 14.199 11.922 -3.480 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.152 13.038 -4.363 1.00 1.00 H new ATOM 535 N TYR A 38 13.950 15.505 -2.933 1.00 1.00 N ATOM 536 CA TYR A 38 14.926 15.885 -3.945 1.00 1.00 C ATOM 537 C TYR A 38 15.070 14.735 -4.952 1.00 1.00 C ATOM 538 O TYR A 38 14.068 14.333 -5.552 1.00 1.00 O ATOM 539 CB TYR A 38 16.240 16.407 -3.330 1.00 1.00 C ATOM 540 CG TYR A 38 17.225 16.942 -4.366 1.00 1.00 C ATOM 541 CD1 TYR A 38 16.769 17.817 -5.372 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.495 16.345 -4.502 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.487 17.952 -6.570 1.00 1.00 C ATOM 544 CE2 TYR A 38 19.201 16.461 -5.713 1.00 1.00 C ATOM 545 CZ TYR A 38 18.666 17.218 -6.769 1.00 1.00 C ATOM 546 OH TYR A 38 19.284 17.227 -7.983 1.00 1.00 O ATOM 0 H TYR A 38 14.355 15.145 -2.069 1.00 1.00 H new ATOM 0 HA TYR A 38 14.571 16.748 -4.508 1.00 1.00 H new ATOM 0 HB2 TYR A 38 16.009 17.198 -2.617 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.715 15.602 -2.770 1.00 1.00 H new ATOM 0 HD1 TYR A 38 15.864 18.386 -5.220 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.926 15.798 -3.676 1.00 1.00 H new ATOM 0 HE1 TYR A 38 17.132 18.621 -7.339 1.00 1.00 H new ATOM 0 HE2 TYR A 38 20.155 15.968 -5.831 1.00 1.00 H new ATOM 0 HH TYR A 38 18.655 17.538 -8.668 1.00 1.00 H new ATOM 556 N VAL A 39 16.289 14.221 -5.151 1.00 1.00 N ATOM 557 CA VAL A 39 16.677 13.294 -6.209 1.00 1.00 C ATOM 558 C VAL A 39 16.626 14.037 -7.552 1.00 1.00 C ATOM 559 O VAL A 39 15.888 15.011 -7.709 1.00 1.00 O ATOM 560 CB VAL A 39 15.860 11.981 -6.158 1.00 1.00 C ATOM 561 CG1 VAL A 39 16.157 11.040 -7.332 1.00 1.00 C ATOM 562 CG2 VAL A 39 16.171 11.233 -4.855 1.00 1.00 C ATOM 0 H VAL A 39 17.072 14.457 -4.541 1.00 1.00 H new ATOM 0 HA VAL A 39 17.704 12.958 -6.064 1.00 1.00 H new ATOM 0 HB VAL A 39 14.810 12.268 -6.216 1.00 1.00 H new ATOM 0 HG11 VAL A 39 15.552 10.138 -7.237 1.00 1.00 H new ATOM 0 HG12 VAL A 39 15.917 11.541 -8.270 1.00 1.00 H new ATOM 0 HG13 VAL A 39 17.213 10.771 -7.325 1.00 1.00 H new ATOM 0 HG21 VAL A 39 15.595 10.308 -4.820 1.00 1.00 H new ATOM 0 HG22 VAL A 39 17.235 11.000 -4.815 1.00 1.00 H new ATOM 0 HG23 VAL A 39 15.904 11.859 -4.004 1.00 1.00 H new ATOM 572 N PHE A 40 17.425 13.603 -8.528 1.00 1.00 N ATOM 573 CA PHE A 40 17.469 14.216 -9.850 1.00 1.00 C ATOM 574 C PHE A 40 16.054 14.350 -10.449 1.00 1.00 C ATOM 575 O PHE A 40 15.166 13.565 -10.106 1.00 1.00 O ATOM 576 CB PHE A 40 18.385 13.365 -10.747 1.00 1.00 C ATOM 577 CG PHE A 40 18.427 13.717 -12.223 1.00 1.00 C ATOM 578 CD1 PHE A 40 17.463 13.186 -13.102 1.00 1.00 C ATOM 579 CD2 PHE A 40 19.454 14.538 -12.727 1.00 1.00 C ATOM 580 CE1 PHE A 40 17.495 13.520 -14.467 1.00 1.00 C ATOM 581 CE2 PHE A 40 19.485 14.869 -14.093 1.00 1.00 C ATOM 582 CZ PHE A 40 18.503 14.364 -14.962 1.00 1.00 C ATOM 0 H PHE A 40 18.061 12.813 -8.420 1.00 1.00 H new ATOM 0 HA PHE A 40 17.871 15.227 -9.776 1.00 1.00 H new ATOM 0 HB2 PHE A 40 19.400 13.431 -10.354 1.00 1.00 H new ATOM 0 HB3 PHE A 40 18.075 12.324 -10.656 1.00 1.00 H new ATOM 0 HD1 PHE A 40 16.699 12.522 -12.727 1.00 1.00 H new ATOM 0 HD2 PHE A 40 20.219 14.914 -12.063 1.00 1.00 H new ATOM 0 HE1 PHE A 40 16.744 13.127 -15.136 1.00 1.00 H new ATOM 0 HE2 PHE A 40 20.264 15.512 -14.475 1.00 1.00 H new ATOM 0 HZ PHE A 40 18.523 14.625 -16.010 1.00 1.00 H new ATOM 592 N PRO A 41 15.792 15.345 -11.309 1.00 1.00 N ATOM 593 CA PRO A 41 16.663 16.470 -11.594 1.00 1.00 C ATOM 594 C PRO A 41 16.492 17.533 -10.503 1.00 1.00 C ATOM 595 O PRO A 41 17.472 17.976 -9.908 1.00 1.00 O ATOM 596 CB PRO A 41 16.224 16.972 -12.971 1.00 1.00 C ATOM 597 CG PRO A 41 14.743 16.592 -13.066 1.00 1.00 C ATOM 598 CD PRO A 41 14.612 15.363 -12.161 1.00 1.00 C ATOM 0 HA PRO A 41 17.721 16.209 -11.603 1.00 1.00 H new ATOM 0 HB2 PRO A 41 16.364 18.049 -13.063 1.00 1.00 H new ATOM 0 HB3 PRO A 41 16.805 16.506 -13.767 1.00 1.00 H new ATOM 0 HG2 PRO A 41 14.101 17.405 -12.729 1.00 1.00 H new ATOM 0 HG3 PRO A 41 14.455 16.363 -14.092 1.00 1.00 H new ATOM 0 HD2 PRO A 41 13.703 15.418 -11.562 1.00 1.00 H new ATOM 0 HD3 PRO A 41 14.548 14.451 -12.754 1.00 1.00 H new ATOM 606 N ALA A 42 15.240 17.924 -10.245 1.00 1.00 N ATOM 607 CA ALA A 42 14.857 19.002 -9.347 1.00 1.00 C ATOM 608 C ALA A 42 14.002 18.467 -8.194 1.00 1.00 C ATOM 609 O ALA A 42 13.625 17.292 -8.170 1.00 1.00 O ATOM 610 CB ALA A 42 14.088 20.055 -10.152 1.00 1.00 C ATOM 0 H ALA A 42 14.435 17.473 -10.679 1.00 1.00 H new ATOM 0 HA ALA A 42 15.748 19.453 -8.911 1.00 1.00 H new ATOM 0 HB1 ALA A 42 13.792 20.872 -9.494 1.00 1.00 H new ATOM 0 HB2 ALA A 42 14.725 20.442 -10.947 1.00 1.00 H new ATOM 0 HB3 ALA A 42 13.198 19.601 -10.589 1.00 1.00 H new ATOM 616 N HIS A 43 13.662 19.359 -7.262 1.00 1.00 N ATOM 617 CA HIS A 43 12.800 19.068 -6.128 1.00 1.00 C ATOM 618 C HIS A 43 11.409 18.713 -6.656 1.00 1.00 C ATOM 619 O HIS A 43 10.830 19.481 -7.420 1.00 1.00 O ATOM 620 CB HIS A 43 12.770 20.294 -5.209 1.00 1.00 C ATOM 621 CG HIS A 43 14.123 20.629 -4.636 1.00 1.00 C ATOM 622 ND1 HIS A 43 14.555 20.128 -3.417 1.00 1.00 N ATOM 623 CD2 HIS A 43 15.173 21.376 -5.114 1.00 1.00 C ATOM 624 CE1 HIS A 43 15.808 20.572 -3.223 1.00 1.00 C ATOM 625 NE2 HIS A 43 16.246 21.331 -4.230 1.00 1.00 N ATOM 0 H HIS A 43 13.989 20.325 -7.280 1.00 1.00 H new ATOM 0 HA HIS A 43 13.170 18.222 -5.549 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.395 21.152 -5.767 1.00 1.00 H new ATOM 0 HB3 HIS A 43 12.070 20.114 -4.393 1.00 1.00 H new ATOM 0 HD2 HIS A 43 15.166 21.922 -6.046 1.00 1.00 H new ATOM 0 HE1 HIS A 43 16.397 20.340 -2.348 1.00 1.00 H new ATOM 0 HE2 HIS A 43 17.158 21.776 -4.329 1.00 1.00 H new ATOM 633 N LYS A 44 10.903 17.534 -6.286 1.00 1.00 N ATOM 634 CA LYS A 44 9.704 16.926 -6.851 1.00 1.00 C ATOM 635 C LYS A 44 8.719 16.557 -5.743 1.00 1.00 C ATOM 636 O LYS A 44 9.120 16.076 -4.683 1.00 1.00 O ATOM 637 CB LYS A 44 10.094 15.703 -7.697 1.00 1.00 C ATOM 638 CG LYS A 44 10.733 14.582 -6.862 1.00 1.00 C ATOM 639 CD LYS A 44 11.201 13.397 -7.718 1.00 1.00 C ATOM 640 CE LYS A 44 12.264 13.753 -8.766 1.00 1.00 C ATOM 641 NZ LYS A 44 13.351 14.583 -8.210 1.00 1.00 N ATOM 0 H LYS A 44 11.334 16.960 -5.561 1.00 1.00 H new ATOM 0 HA LYS A 44 9.205 17.644 -7.502 1.00 1.00 H new ATOM 0 HB2 LYS A 44 9.207 15.316 -8.199 1.00 1.00 H new ATOM 0 HB3 LYS A 44 10.791 16.013 -8.476 1.00 1.00 H new ATOM 0 HG2 LYS A 44 11.583 14.985 -6.311 1.00 1.00 H new ATOM 0 HG3 LYS A 44 10.013 14.229 -6.124 1.00 1.00 H new ATOM 0 HD2 LYS A 44 11.601 12.625 -7.061 1.00 1.00 H new ATOM 0 HD3 LYS A 44 10.337 12.968 -8.226 1.00 1.00 H new ATOM 0 HE2 LYS A 44 12.686 12.836 -9.177 1.00 1.00 H new ATOM 0 HE3 LYS A 44 11.791 14.285 -9.592 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 14.258 14.293 -8.628 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 13.172 15.583 -8.431 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 13.390 14.458 -7.178 1.00 1.00 H new ATOM 655 N CYS A 45 7.430 16.802 -5.985 1.00 1.00 N ATOM 656 CA CYS A 45 6.384 16.514 -5.017 1.00 1.00 C ATOM 657 C CYS A 45 6.112 15.011 -5.004 1.00 1.00 C ATOM 658 O CYS A 45 5.839 14.442 -6.056 1.00 1.00 O ATOM 659 CB CYS A 45 5.127 17.316 -5.371 1.00 1.00 C ATOM 660 SG CYS A 45 3.766 17.144 -4.193 1.00 1.00 S ATOM 0 H CYS A 45 7.088 17.205 -6.857 1.00 1.00 H new ATOM 0 HA CYS A 45 6.698 16.810 -4.016 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.394 18.370 -5.446 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.779 17.005 -6.356 1.00 1.00 H new ATOM 665 N ILE A 46 6.218 14.360 -3.843 1.00 1.00 N ATOM 666 CA ILE A 46 5.790 12.981 -3.644 1.00 1.00 C ATOM 667 C ILE A 46 4.524 13.033 -2.798 1.00 1.00 C ATOM 668 O ILE A 46 4.453 13.823 -1.850 1.00 1.00 O ATOM 669 CB ILE A 46 6.885 12.161 -2.929 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.207 12.085 -3.721 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.371 10.752 -2.583 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.069 11.510 -5.134 1.00 1.00 C ATOM 0 H ILE A 46 6.611 14.787 -3.004 1.00 1.00 H new ATOM 0 HA ILE A 46 5.603 12.494 -4.601 1.00 1.00 H new ATOM 0 HB ILE A 46 7.114 12.693 -2.006 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.633 13.086 -3.790 1.00 1.00 H new ATOM 0 HG13 ILE A 46 8.916 11.475 -3.162 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.158 10.191 -2.080 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.505 10.832 -1.926 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.085 10.234 -3.498 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.046 11.494 -5.617 1.00 1.00 H new ATOM 0 HD12 ILE A 46 7.675 10.495 -5.077 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.387 12.131 -5.715 1.00 1.00 H new ATOM 684 N CYS A 47 3.532 12.191 -3.108 1.00 1.00 N ATOM 685 CA CYS A 47 2.362 12.071 -2.255 1.00 1.00 C ATOM 686 C CYS A 47 2.000 10.609 -2.001 1.00 1.00 C ATOM 687 O CYS A 47 2.189 9.772 -2.880 1.00 1.00 O ATOM 688 CB CYS A 47 1.235 12.939 -2.792 1.00 1.00 C ATOM 689 SG CYS A 47 0.099 13.367 -1.476 1.00 1.00 S ATOM 0 H CYS A 47 3.522 11.593 -3.934 1.00 1.00 H new ATOM 0 HA CYS A 47 2.584 12.461 -1.262 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.645 13.846 -3.237 1.00 1.00 H new ATOM 0 HB3 CYS A 47 0.704 12.409 -3.582 1.00 1.00 H new ATOM 694 N TYR A 48 1.542 10.299 -0.781 1.00 1.00 N ATOM 695 CA TYR A 48 1.377 8.944 -0.270 1.00 1.00 C ATOM 696 C TYR A 48 -0.101 8.565 -0.140 1.00 1.00 C ATOM 697 O TYR A 48 -0.847 9.189 0.622 1.00 1.00 O ATOM 698 CB TYR A 48 2.077 8.833 1.092 1.00 1.00 C ATOM 699 CG TYR A 48 3.568 9.128 1.091 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.032 10.453 0.993 1.00 1.00 C ATOM 701 CD2 TYR A 48 4.492 8.086 1.296 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.410 10.721 0.953 1.00 1.00 C ATOM 703 CE2 TYR A 48 5.871 8.359 1.289 1.00 1.00 C ATOM 704 CZ TYR A 48 6.327 9.663 1.034 1.00 1.00 C ATOM 705 OH TYR A 48 7.652 9.903 0.839 1.00 1.00 O ATOM 0 H TYR A 48 1.269 11.012 -0.105 1.00 1.00 H new ATOM 0 HA TYR A 48 1.828 8.249 -0.978 1.00 1.00 H new ATOM 0 HB2 TYR A 48 1.590 9.517 1.787 1.00 1.00 H new ATOM 0 HB3 TYR A 48 1.925 7.825 1.477 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.325 11.268 0.948 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.142 7.077 1.459 1.00 1.00 H new ATOM 0 HE1 TYR A 48 5.762 11.738 0.860 1.00 1.00 H new ATOM 0 HE2 TYR A 48 6.580 7.567 1.480 1.00 1.00 H new ATOM 0 HH TYR A 48 8.046 9.167 0.326 1.00 1.00 H new ATOM 715 N PHE A 49 -0.513 7.520 -0.865 1.00 1.00 N ATOM 716 CA PHE A 49 -1.881 7.030 -0.922 1.00 1.00 C ATOM 717 C PHE A 49 -1.891 5.594 -0.381 1.00 1.00 C ATOM 718 O PHE A 49 -0.933 4.863 -0.622 1.00 1.00 O ATOM 719 CB PHE A 49 -2.368 7.044 -2.378 1.00 1.00 C ATOM 720 CG PHE A 49 -2.200 8.348 -3.144 1.00 1.00 C ATOM 721 CD1 PHE A 49 -0.915 8.800 -3.497 1.00 1.00 C ATOM 722 CD2 PHE A 49 -3.327 9.049 -3.618 1.00 1.00 C ATOM 723 CE1 PHE A 49 -0.759 9.971 -4.246 1.00 1.00 C ATOM 724 CE2 PHE A 49 -3.164 10.145 -4.486 1.00 1.00 C ATOM 725 CZ PHE A 49 -1.872 10.570 -4.844 1.00 1.00 C ATOM 0 H PHE A 49 0.125 6.977 -1.447 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.541 7.661 -0.327 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -1.839 6.260 -2.921 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.425 6.779 -2.385 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -0.045 8.240 -3.188 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -4.318 8.745 -3.315 1.00 1.00 H new ATOM 0 HE1 PHE A 49 0.220 10.412 -4.362 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -4.030 10.659 -4.877 1.00 1.00 H new ATOM 0 HZ PHE A 49 -1.740 11.353 -5.576 1.00 1.00 H new ATOM 735 N PRO A 50 -2.961 5.159 0.302 1.00 1.00 N ATOM 736 CA PRO A 50 -3.048 3.867 0.980 1.00 1.00 C ATOM 737 C PRO A 50 -2.881 2.679 0.028 1.00 1.00 C ATOM 738 O PRO A 50 -2.442 1.607 0.442 1.00 1.00 O ATOM 739 CB PRO A 50 -4.416 3.863 1.671 1.00 1.00 C ATOM 740 CG PRO A 50 -5.247 4.829 0.826 1.00 1.00 C ATOM 741 CD PRO A 50 -4.217 5.873 0.397 1.00 1.00 C ATOM 0 HA PRO A 50 -2.233 3.748 1.694 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -4.854 2.865 1.687 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -4.343 4.196 2.706 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.699 4.331 -0.031 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -6.059 5.274 1.401 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.487 6.321 -0.559 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -4.154 6.684 1.123 1.00 1.00 H new ATOM 749 N CYS A 51 -3.242 2.877 -1.242 1.00 1.00 N ATOM 750 CA CYS A 51 -2.965 1.981 -2.354 1.00 1.00 C ATOM 751 C CYS A 51 -3.235 0.507 -2.035 1.00 1.00 C ATOM 752 O CYS A 51 -2.310 -0.230 -1.690 1.00 1.00 O ATOM 753 CB CYS A 51 -1.519 2.234 -2.758 1.00 1.00 C ATOM 754 SG CYS A 51 -1.040 1.591 -4.368 1.00 1.00 S ATOM 755 OXT CYS A 51 -4.537 0.114 -2.115 1.00 0.00 O ATOM 0 H CYS A 51 -3.760 3.707 -1.531 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.645 2.191 -3.179 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -1.340 3.309 -2.748 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -0.867 1.795 -2.003 1.00 1.00 H new TER 760 CYS A 51