USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 330 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 1 GLY N :NH3+ -126:sc= 0.111 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.0787 K(o=-0.079,f=-2.2) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 40:sc= 0.289 USER MOD Single : A 12 THR OG1 : rot -27:sc= 0.0771 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS :FLIP no HD1:sc= 0.0139 F(o=-0.81,f=0.014) USER MOD Single : A 28 THR OG1 : rot 90:sc= 1.23 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0.0117 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.765 12.743 30.217 1.00 0.00 N ATOM 2 CA GLY A 1 22.039 12.484 30.904 1.00 0.00 C ATOM 3 C GLY A 1 22.508 13.697 31.684 1.00 0.00 C ATOM 4 O GLY A 1 21.752 14.650 31.865 1.00 0.00 O ATOM 0 H1 GLY A 1 20.074 12.012 30.480 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.404 13.677 30.496 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.915 12.723 29.188 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.923 11.638 31.581 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.798 12.205 30.173 1.00 0.00 H new ATOM 10 N GLY A 2 23.761 13.666 32.145 1.00 0.00 N ATOM 11 CA GLY A 2 24.386 14.700 32.985 1.00 0.00 C ATOM 12 C GLY A 2 25.006 15.890 32.234 1.00 0.00 C ATOM 13 O GLY A 2 25.665 16.729 32.857 1.00 0.00 O ATOM 0 H GLY A 2 24.394 12.894 31.938 1.00 0.00 H new ATOM 0 HA2 GLY A 2 23.635 15.083 33.676 1.00 0.00 H new ATOM 0 HA3 GLY A 2 25.163 14.230 33.588 1.00 0.00 H new ATOM 17 N CYS A 3 24.822 15.971 30.911 1.00 0.00 N ATOM 18 CA CYS A 3 25.362 17.025 30.050 1.00 0.00 C ATOM 19 C CYS A 3 24.404 17.407 28.904 1.00 0.00 C ATOM 20 O CYS A 3 23.495 16.647 28.556 1.00 0.00 O ATOM 21 CB CYS A 3 26.722 16.579 29.495 1.00 0.00 C ATOM 22 SG CYS A 3 26.648 15.542 28.011 1.00 0.00 S ATOM 0 H CYS A 3 24.275 15.281 30.395 1.00 0.00 H new ATOM 0 HA CYS A 3 25.485 17.922 30.658 1.00 0.00 H new ATOM 0 HB2 CYS A 3 27.313 17.467 29.269 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.253 16.032 30.274 1.00 0.00 H new ATOM 27 N ILE A 4 24.629 18.574 28.292 1.00 0.00 N ATOM 28 CA ILE A 4 23.970 18.986 27.041 1.00 0.00 C ATOM 29 C ILE A 4 24.631 18.299 25.827 1.00 0.00 C ATOM 30 O ILE A 4 25.865 18.272 25.721 1.00 0.00 O ATOM 31 CB ILE A 4 23.999 20.520 26.864 1.00 0.00 C ATOM 32 CG1 ILE A 4 23.555 21.342 28.091 1.00 0.00 C ATOM 33 CG2 ILE A 4 23.187 20.950 25.627 1.00 0.00 C ATOM 34 CD1 ILE A 4 22.099 21.158 28.523 1.00 0.00 C ATOM 0 H ILE A 4 25.281 19.270 28.653 1.00 0.00 H new ATOM 0 HA ILE A 4 22.928 18.673 27.101 1.00 0.00 H new ATOM 0 HB ILE A 4 25.056 20.750 26.728 1.00 0.00 H new ATOM 0 HG12 ILE A 4 24.199 21.083 28.931 1.00 0.00 H new ATOM 0 HG13 ILE A 4 23.720 22.398 27.877 1.00 0.00 H new ATOM 0 HG21 ILE A 4 23.224 22.035 25.526 1.00 0.00 H new ATOM 0 HG22 ILE A 4 23.610 20.488 24.735 1.00 0.00 H new ATOM 0 HG23 ILE A 4 22.151 20.632 25.743 1.00 0.00 H new ATOM 0 HD11 ILE A 4 21.896 21.782 29.393 1.00 0.00 H new ATOM 0 HD12 ILE A 4 21.438 21.448 27.706 1.00 0.00 H new ATOM 0 HD13 ILE A 4 21.924 20.113 28.777 1.00 0.00 H new ATOM 46 N LYS A 5 23.818 17.795 24.888 1.00 0.00 N ATOM 47 CA LYS A 5 24.247 17.218 23.593 1.00 0.00 C ATOM 48 C LYS A 5 24.957 18.226 22.664 1.00 0.00 C ATOM 49 O LYS A 5 24.753 19.433 22.763 1.00 0.00 O ATOM 50 CB LYS A 5 23.020 16.609 22.889 1.00 0.00 C ATOM 51 CG LYS A 5 22.564 15.292 23.538 1.00 0.00 C ATOM 52 CD LYS A 5 21.263 14.785 22.894 1.00 0.00 C ATOM 53 CE LYS A 5 20.836 13.404 23.410 1.00 0.00 C ATOM 54 NZ LYS A 5 21.675 12.311 22.859 1.00 0.00 N1+ ATOM 0 H LYS A 5 22.805 17.774 25.008 1.00 0.00 H new ATOM 0 HA LYS A 5 24.990 16.451 23.812 1.00 0.00 H new ATOM 0 HB2 LYS A 5 22.199 17.325 22.912 1.00 0.00 H new ATOM 0 HB3 LYS A 5 23.258 16.431 21.840 1.00 0.00 H new ATOM 0 HG2 LYS A 5 23.345 14.539 23.431 1.00 0.00 H new ATOM 0 HG3 LYS A 5 22.411 15.442 24.607 1.00 0.00 H new ATOM 0 HD2 LYS A 5 20.465 15.502 23.088 1.00 0.00 H new ATOM 0 HD3 LYS A 5 21.394 14.738 21.813 1.00 0.00 H new ATOM 0 HE2 LYS A 5 20.896 13.391 24.498 1.00 0.00 H new ATOM 0 HE3 LYS A 5 19.793 13.227 23.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 21.348 11.399 23.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 21.599 12.304 21.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 22.667 12.463 23.132 1.00 0.00 H new ATOM 68 N TRP A 6 25.776 17.736 21.730 1.00 0.00 N ATOM 69 CA TRP A 6 26.472 18.568 20.732 1.00 0.00 C ATOM 70 C TRP A 6 25.523 19.033 19.612 1.00 0.00 C ATOM 71 O TRP A 6 24.553 18.344 19.282 1.00 0.00 O ATOM 72 CB TRP A 6 27.679 17.805 20.166 1.00 0.00 C ATOM 73 CG TRP A 6 28.486 18.534 19.127 1.00 0.00 C ATOM 74 CD1 TRP A 6 28.342 18.383 17.788 1.00 0.00 C ATOM 75 CD2 TRP A 6 29.527 19.553 19.297 1.00 0.00 C ATOM 76 NE1 TRP A 6 29.202 19.236 17.127 1.00 0.00 N ATOM 77 CE2 TRP A 6 29.973 19.967 18.006 1.00 0.00 C ATOM 78 CE3 TRP A 6 30.159 20.164 20.405 1.00 0.00 C ATOM 79 CZ2 TRP A 6 30.983 20.921 17.821 1.00 0.00 C ATOM 80 CZ3 TRP A 6 31.180 21.120 20.232 1.00 0.00 C ATOM 81 CH2 TRP A 6 31.591 21.507 18.944 1.00 0.00 C ATOM 0 H TRP A 6 25.980 16.741 21.640 1.00 0.00 H new ATOM 0 HA TRP A 6 26.831 19.469 21.229 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.339 17.542 20.993 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.323 16.870 19.733 1.00 0.00 H new ATOM 0 HD1 TRP A 6 27.657 17.698 17.310 1.00 0.00 H new ATOM 0 HE1 TRP A 6 29.260 19.316 16.112 1.00 0.00 H new ATOM 0 HE3 TRP A 6 29.853 19.892 21.404 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 31.291 21.203 16.825 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 31.652 21.560 21.098 1.00 0.00 H new ATOM 0 HH2 TRP A 6 32.367 22.248 18.819 1.00 0.00 H new ATOM 92 N ASN A 7 25.800 20.194 19.005 1.00 0.00 N ATOM 93 CA ASN A 7 24.983 20.823 17.957 1.00 0.00 C ATOM 94 C ASN A 7 23.516 21.047 18.403 1.00 0.00 C ATOM 95 O ASN A 7 22.574 20.919 17.614 1.00 0.00 O ATOM 96 CB ASN A 7 25.165 20.053 16.628 1.00 0.00 C ATOM 97 CG ASN A 7 24.615 20.781 15.411 1.00 0.00 C ATOM 98 OD1 ASN A 7 24.380 21.982 15.421 1.00 0.00 O ATOM 99 ND2 ASN A 7 24.357 20.071 14.336 1.00 0.00 N ATOM 0 H ASN A 7 26.629 20.741 19.238 1.00 0.00 H new ATOM 0 HA ASN A 7 25.338 21.837 17.773 1.00 0.00 H new ATOM 0 HB2 ASN A 7 26.227 19.860 16.474 1.00 0.00 H new ATOM 0 HB3 ASN A 7 24.674 19.084 16.711 1.00 0.00 H new ATOM 0 HD21 ASN A 7 23.961 20.521 13.511 1.00 0.00 H new ATOM 0 HD22 ASN A 7 24.553 19.070 14.327 1.00 0.00 H new ATOM 106 N HIS A 8 23.314 21.338 19.694 1.00 0.00 N ATOM 107 CA HIS A 8 22.013 21.387 20.378 1.00 0.00 C ATOM 108 C HIS A 8 21.972 22.509 21.432 1.00 0.00 C ATOM 109 O HIS A 8 23.014 22.894 21.961 1.00 0.00 O ATOM 110 CB HIS A 8 21.771 20.013 21.019 1.00 0.00 C ATOM 111 CG HIS A 8 20.378 19.805 21.546 1.00 0.00 C ATOM 112 ND1 HIS A 8 19.290 19.384 20.780 1.00 0.00 N ATOM 113 CD2 HIS A 8 19.981 19.987 22.835 1.00 0.00 C ATOM 114 CE1 HIS A 8 18.248 19.327 21.630 1.00 0.00 C ATOM 115 NE2 HIS A 8 18.637 19.685 22.861 1.00 0.00 N ATOM 0 H HIS A 8 24.089 21.556 20.321 1.00 0.00 H new ATOM 0 HA HIS A 8 21.224 21.612 19.660 1.00 0.00 H new ATOM 0 HB2 HIS A 8 21.986 19.240 20.281 1.00 0.00 H new ATOM 0 HB3 HIS A 8 22.479 19.879 21.837 1.00 0.00 H new ATOM 0 HD2 HIS A 8 20.593 20.303 23.666 1.00 0.00 H new ATOM 0 HE1 HIS A 8 17.244 19.035 21.359 1.00 0.00 H new ATOM 0 HE2 HIS A 8 18.036 19.727 23.684 1.00 0.00 H new ATOM 123 N SER A 9 20.792 23.069 21.714 1.00 0.00 N ATOM 124 CA SER A 9 20.633 24.194 22.655 1.00 0.00 C ATOM 125 C SER A 9 20.812 23.801 24.128 1.00 0.00 C ATOM 126 O SER A 9 20.270 22.786 24.569 1.00 0.00 O ATOM 127 CB SER A 9 19.274 24.867 22.473 1.00 0.00 C ATOM 128 OG SER A 9 19.100 25.878 23.446 1.00 0.00 O ATOM 0 H SER A 9 19.914 22.758 21.298 1.00 0.00 H new ATOM 0 HA SER A 9 21.435 24.891 22.411 1.00 0.00 H new ATOM 0 HB2 SER A 9 19.203 25.297 21.474 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.478 24.127 22.559 1.00 0.00 H new ATOM 0 HG SER A 9 19.945 26.357 23.575 1.00 0.00 H new ATOM 134 N CYS A 10 21.493 24.644 24.914 1.00 0.00 N ATOM 135 CA CYS A 10 21.610 24.501 26.375 1.00 0.00 C ATOM 136 C CYS A 10 20.508 25.227 27.183 1.00 0.00 C ATOM 137 O CYS A 10 20.501 25.143 28.411 1.00 0.00 O ATOM 138 CB CYS A 10 23.008 24.953 26.822 1.00 0.00 C ATOM 139 SG CYS A 10 23.375 26.714 26.609 1.00 0.00 S ATOM 0 H CYS A 10 21.987 25.458 24.549 1.00 0.00 H new ATOM 0 HA CYS A 10 21.464 23.443 26.595 1.00 0.00 H new ATOM 0 HB2 CYS A 10 23.131 24.701 27.875 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.749 24.377 26.268 1.00 0.00 H new ATOM 144 N GLN A 11 19.573 25.930 26.528 1.00 0.00 N ATOM 145 CA GLN A 11 18.604 26.839 27.173 1.00 0.00 C ATOM 146 C GLN A 11 17.686 26.176 28.228 1.00 0.00 C ATOM 147 O GLN A 11 17.160 26.867 29.107 1.00 0.00 O ATOM 148 CB GLN A 11 17.787 27.501 26.044 1.00 0.00 C ATOM 149 CG GLN A 11 16.813 28.624 26.464 1.00 0.00 C ATOM 150 CD GLN A 11 15.398 28.387 25.936 1.00 0.00 C ATOM 151 OE1 GLN A 11 15.174 28.245 24.744 1.00 0.00 O ATOM 152 NE2 GLN A 11 14.392 28.318 26.781 1.00 0.00 N ATOM 0 H GLN A 11 19.464 25.884 25.515 1.00 0.00 H new ATOM 0 HA GLN A 11 19.161 27.573 27.755 1.00 0.00 H new ATOM 0 HB2 GLN A 11 18.485 27.910 25.313 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.214 26.724 25.537 1.00 0.00 H new ATOM 0 HG2 GLN A 11 16.787 28.692 27.552 1.00 0.00 H new ATOM 0 HG3 GLN A 11 17.182 29.580 26.094 1.00 0.00 H new ATOM 0 HE21 GLN A 11 14.557 28.434 27.781 1.00 0.00 H new ATOM 0 HE22 GLN A 11 13.447 28.149 26.436 1.00 0.00 H new ATOM 161 N THR A 12 17.476 24.855 28.166 1.00 0.00 N ATOM 162 CA THR A 12 16.562 24.135 29.074 1.00 0.00 C ATOM 163 C THR A 12 17.088 23.896 30.497 1.00 0.00 C ATOM 164 O THR A 12 16.285 23.677 31.406 1.00 0.00 O ATOM 165 CB THR A 12 16.095 22.820 28.428 1.00 0.00 C ATOM 166 OG1 THR A 12 15.052 22.239 29.179 1.00 0.00 O ATOM 167 CG2 THR A 12 17.207 21.774 28.359 1.00 0.00 C ATOM 0 H THR A 12 17.934 24.250 27.484 1.00 0.00 H new ATOM 0 HA THR A 12 15.716 24.808 29.214 1.00 0.00 H new ATOM 0 HB THR A 12 15.771 23.087 27.422 1.00 0.00 H new ATOM 0 HG1 THR A 12 15.128 22.518 30.115 1.00 0.00 H new ATOM 0 HG21 THR A 12 16.824 20.865 27.895 1.00 0.00 H new ATOM 0 HG22 THR A 12 18.036 22.162 27.767 1.00 0.00 H new ATOM 0 HG23 THR A 12 17.556 21.547 29.366 1.00 0.00 H new ATOM 175 N THR A 13 18.401 23.937 30.738 1.00 0.00 N ATOM 176 CA THR A 13 18.971 23.611 32.063 1.00 0.00 C ATOM 177 C THR A 13 20.328 24.269 32.324 1.00 0.00 C ATOM 178 O THR A 13 21.092 24.560 31.399 1.00 0.00 O ATOM 179 CB THR A 13 19.042 22.088 32.274 1.00 0.00 C ATOM 180 OG1 THR A 13 19.456 21.807 33.589 1.00 0.00 O ATOM 181 CG2 THR A 13 20.026 21.389 31.343 1.00 0.00 C ATOM 0 H THR A 13 19.096 24.192 30.037 1.00 0.00 H new ATOM 0 HA THR A 13 18.287 24.035 32.798 1.00 0.00 H new ATOM 0 HB THR A 13 18.039 21.716 32.064 1.00 0.00 H new ATOM 0 HG1 THR A 13 19.498 20.836 33.718 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.023 20.318 31.548 1.00 0.00 H new ATOM 0 HG22 THR A 13 19.732 21.561 30.308 1.00 0.00 H new ATOM 0 HG23 THR A 13 21.027 21.787 31.507 1.00 0.00 H new ATOM 189 N THR A 14 20.630 24.523 33.599 1.00 0.00 N ATOM 190 CA THR A 14 21.825 25.252 34.055 1.00 0.00 C ATOM 191 C THR A 14 23.139 24.458 33.885 1.00 0.00 C ATOM 192 O THR A 14 24.218 25.060 33.865 1.00 0.00 O ATOM 193 CB THR A 14 21.613 25.712 35.517 1.00 0.00 C ATOM 194 OG1 THR A 14 20.441 26.498 35.628 1.00 0.00 O ATOM 195 CG2 THR A 14 22.715 26.616 36.057 1.00 0.00 C ATOM 0 H THR A 14 20.034 24.220 34.369 1.00 0.00 H new ATOM 0 HA THR A 14 21.945 26.124 33.412 1.00 0.00 H new ATOM 0 HB THR A 14 21.578 24.779 36.079 1.00 0.00 H new ATOM 0 HG1 THR A 14 20.322 26.778 36.559 1.00 0.00 H new ATOM 0 HG21 THR A 14 22.488 26.892 37.087 1.00 0.00 H new ATOM 0 HG22 THR A 14 23.668 26.087 36.025 1.00 0.00 H new ATOM 0 HG23 THR A 14 22.779 27.517 35.446 1.00 0.00 H new ATOM 203 N LEU A 15 23.097 23.125 33.731 1.00 0.00 N ATOM 204 CA LEU A 15 24.293 22.265 33.621 1.00 0.00 C ATOM 205 C LEU A 15 25.095 22.412 32.302 1.00 0.00 C ATOM 206 O LEU A 15 24.680 23.092 31.358 1.00 0.00 O ATOM 207 CB LEU A 15 23.956 20.810 34.023 1.00 0.00 C ATOM 208 CG LEU A 15 22.868 20.071 33.224 1.00 0.00 C ATOM 209 CD1 LEU A 15 23.281 19.792 31.779 1.00 0.00 C ATOM 210 CD2 LEU A 15 22.563 18.726 33.888 1.00 0.00 C ATOM 0 H LEU A 15 22.221 22.604 33.678 1.00 0.00 H new ATOM 0 HA LEU A 15 25.013 22.637 34.350 1.00 0.00 H new ATOM 0 HB2 LEU A 15 24.873 20.225 33.957 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.655 20.815 35.071 1.00 0.00 H new ATOM 0 HG LEU A 15 21.995 20.723 33.215 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.475 19.269 31.265 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.485 20.734 31.270 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.178 19.173 31.770 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.792 18.206 33.319 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.468 18.119 33.912 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.211 18.894 34.906 1.00 0.00 H new ATOM 222 N LYS A 16 26.296 21.817 32.272 1.00 0.00 N ATOM 223 CA LYS A 16 27.351 21.987 31.248 1.00 0.00 C ATOM 224 C LYS A 16 27.180 21.134 29.981 1.00 0.00 C ATOM 225 O LYS A 16 26.441 20.151 29.960 1.00 0.00 O ATOM 226 CB LYS A 16 28.711 21.676 31.904 1.00 0.00 C ATOM 227 CG LYS A 16 29.059 22.687 33.007 1.00 0.00 C ATOM 228 CD LYS A 16 30.387 22.336 33.683 1.00 0.00 C ATOM 229 CE LYS A 16 30.699 23.397 34.739 1.00 0.00 C ATOM 230 NZ LYS A 16 31.946 23.077 35.472 1.00 0.00 N1+ ATOM 0 H LYS A 16 26.579 21.164 33.003 1.00 0.00 H new ATOM 0 HA LYS A 16 27.282 23.018 30.901 1.00 0.00 H new ATOM 0 HB2 LYS A 16 28.689 20.671 32.326 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.492 21.685 31.143 1.00 0.00 H new ATOM 0 HG2 LYS A 16 29.119 23.688 32.580 1.00 0.00 H new ATOM 0 HG3 LYS A 16 28.263 22.705 33.751 1.00 0.00 H new ATOM 0 HD2 LYS A 16 30.326 21.351 34.145 1.00 0.00 H new ATOM 0 HD3 LYS A 16 31.187 22.293 32.944 1.00 0.00 H new ATOM 0 HE2 LYS A 16 30.796 24.372 34.261 1.00 0.00 H new ATOM 0 HE3 LYS A 16 29.869 23.468 35.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 32.131 23.815 36.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 31.843 22.158 35.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 32.741 23.033 34.803 1.00 0.00 H new ATOM 244 N CYS A 17 27.910 21.491 28.924 1.00 0.00 N ATOM 245 CA CYS A 17 28.051 20.653 27.721 1.00 0.00 C ATOM 246 C CYS A 17 28.990 19.457 28.003 1.00 0.00 C ATOM 247 O CYS A 17 29.870 19.560 28.867 1.00 0.00 O ATOM 248 CB CYS A 17 28.628 21.473 26.550 1.00 0.00 C ATOM 249 SG CYS A 17 27.883 23.082 26.127 1.00 0.00 S ATOM 0 H CYS A 17 28.424 22.371 28.873 1.00 0.00 H new ATOM 0 HA CYS A 17 27.060 20.287 27.453 1.00 0.00 H new ATOM 0 HB2 CYS A 17 29.683 21.647 26.762 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.581 20.847 25.659 1.00 0.00 H new ATOM 254 N CYS A 18 28.851 18.334 27.284 1.00 0.00 N ATOM 255 CA CYS A 18 29.874 17.272 27.309 1.00 0.00 C ATOM 256 C CYS A 18 31.144 17.752 26.580 1.00 0.00 C ATOM 257 O CYS A 18 31.080 18.641 25.728 1.00 0.00 O ATOM 258 CB CYS A 18 29.361 15.963 26.691 1.00 0.00 C ATOM 259 SG CYS A 18 28.531 14.817 27.819 1.00 0.00 S ATOM 0 H CYS A 18 28.051 18.136 26.683 1.00 0.00 H new ATOM 0 HA CYS A 18 30.112 17.063 28.352 1.00 0.00 H new ATOM 0 HB2 CYS A 18 28.669 16.212 25.886 1.00 0.00 H new ATOM 0 HB3 CYS A 18 30.205 15.445 26.237 1.00 0.00 H new ATOM 264 N GLY A 19 32.296 17.165 26.908 1.00 0.00 N ATOM 265 CA GLY A 19 33.618 17.608 26.454 1.00 0.00 C ATOM 266 C GLY A 19 34.195 18.691 27.368 1.00 0.00 C ATOM 267 O GLY A 19 33.611 19.766 27.533 1.00 0.00 O ATOM 0 H GLY A 19 32.338 16.345 27.514 1.00 0.00 H new ATOM 0 HA2 GLY A 19 34.297 16.756 26.425 1.00 0.00 H new ATOM 0 HA3 GLY A 19 33.544 17.992 25.436 1.00 0.00 H new ATOM 271 N LYS A 20 35.362 18.428 27.969 1.00 0.00 N ATOM 272 CA LYS A 20 35.956 19.296 29.007 1.00 0.00 C ATOM 273 C LYS A 20 36.363 20.686 28.495 1.00 0.00 C ATOM 274 O LYS A 20 36.379 21.630 29.281 1.00 0.00 O ATOM 275 CB LYS A 20 37.104 18.525 29.684 1.00 0.00 C ATOM 276 CG LYS A 20 37.635 19.176 30.975 1.00 0.00 C ATOM 277 CD LYS A 20 38.533 18.187 31.742 1.00 0.00 C ATOM 278 CE LYS A 20 39.063 18.731 33.074 1.00 0.00 C ATOM 279 NZ LYS A 20 39.972 19.888 32.905 1.00 0.00 N1+ ATOM 0 H LYS A 20 35.926 17.606 27.752 1.00 0.00 H new ATOM 0 HA LYS A 20 35.195 19.525 29.753 1.00 0.00 H new ATOM 0 HB2 LYS A 20 36.761 17.516 29.915 1.00 0.00 H new ATOM 0 HB3 LYS A 20 37.927 18.428 28.976 1.00 0.00 H new ATOM 0 HG2 LYS A 20 38.199 20.076 30.731 1.00 0.00 H new ATOM 0 HG3 LYS A 20 36.800 19.484 31.605 1.00 0.00 H new ATOM 0 HD2 LYS A 20 37.970 17.273 31.933 1.00 0.00 H new ATOM 0 HD3 LYS A 20 39.378 17.914 31.110 1.00 0.00 H new ATOM 0 HE2 LYS A 20 38.221 19.026 33.701 1.00 0.00 H new ATOM 0 HE3 LYS A 20 39.590 17.936 33.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 40.298 20.212 33.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.792 19.605 32.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 39.465 20.661 32.427 1.00 0.00 H new ATOM 293 N CYS A 21 36.602 20.856 27.192 1.00 0.00 N ATOM 294 CA CYS A 21 36.876 22.161 26.571 1.00 0.00 C ATOM 295 C CYS A 21 35.648 22.853 25.936 1.00 0.00 C ATOM 296 O CYS A 21 35.799 23.908 25.317 1.00 0.00 O ATOM 297 CB CYS A 21 37.999 21.991 25.535 1.00 0.00 C ATOM 298 SG CYS A 21 39.525 21.256 26.172 1.00 0.00 S ATOM 0 H CYS A 21 36.611 20.083 26.527 1.00 0.00 H new ATOM 0 HA CYS A 21 37.180 22.830 27.376 1.00 0.00 H new ATOM 0 HB2 CYS A 21 37.628 21.371 24.719 1.00 0.00 H new ATOM 0 HB3 CYS A 21 38.233 22.968 25.112 1.00 0.00 H new ATOM 303 N VAL A 22 34.447 22.270 26.020 1.00 0.00 N ATOM 304 CA VAL A 22 33.260 22.730 25.271 1.00 0.00 C ATOM 305 C VAL A 22 32.416 23.737 26.055 1.00 0.00 C ATOM 306 O VAL A 22 32.124 23.553 27.241 1.00 0.00 O ATOM 307 CB VAL A 22 32.398 21.545 24.808 1.00 0.00 C ATOM 308 CG1 VAL A 22 31.153 21.968 24.014 1.00 0.00 C ATOM 309 CG2 VAL A 22 33.226 20.619 23.911 1.00 0.00 C ATOM 0 H VAL A 22 34.264 21.460 26.612 1.00 0.00 H new ATOM 0 HA VAL A 22 33.638 23.250 24.391 1.00 0.00 H new ATOM 0 HB VAL A 22 32.068 21.043 25.717 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.591 21.082 23.719 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.524 22.606 24.635 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.459 22.517 23.123 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.610 19.781 23.586 1.00 0.00 H new ATOM 0 HG22 VAL A 22 33.574 21.173 23.039 1.00 0.00 H new ATOM 0 HG23 VAL A 22 34.084 20.244 24.469 1.00 0.00 H new ATOM 319 N VAL A 23 31.958 24.776 25.355 1.00 0.00 N ATOM 320 CA VAL A 23 31.117 25.856 25.885 1.00 0.00 C ATOM 321 C VAL A 23 29.853 26.026 25.043 1.00 0.00 C ATOM 322 O VAL A 23 29.860 25.853 23.823 1.00 0.00 O ATOM 323 CB VAL A 23 31.899 27.183 25.992 1.00 0.00 C ATOM 324 CG1 VAL A 23 33.023 27.074 27.032 1.00 0.00 C ATOM 325 CG2 VAL A 23 32.509 27.645 24.661 1.00 0.00 C ATOM 0 H VAL A 23 32.170 24.895 24.364 1.00 0.00 H new ATOM 0 HA VAL A 23 30.815 25.575 26.894 1.00 0.00 H new ATOM 0 HB VAL A 23 31.163 27.927 26.298 1.00 0.00 H new ATOM 0 HG11 VAL A 23 33.559 28.021 27.089 1.00 0.00 H new ATOM 0 HG12 VAL A 23 32.595 26.840 28.007 1.00 0.00 H new ATOM 0 HG13 VAL A 23 33.714 26.283 26.740 1.00 0.00 H new ATOM 0 HG21 VAL A 23 33.043 28.583 24.812 1.00 0.00 H new ATOM 0 HG22 VAL A 23 33.202 26.887 24.296 1.00 0.00 H new ATOM 0 HG23 VAL A 23 31.715 27.793 23.929 1.00 0.00 H new ATOM 335 N CYS A 24 28.744 26.382 25.690 1.00 0.00 N ATOM 336 CA CYS A 24 27.530 26.765 24.981 1.00 0.00 C ATOM 337 C CYS A 24 27.704 28.161 24.350 1.00 0.00 C ATOM 338 O CYS A 24 28.181 29.088 25.012 1.00 0.00 O ATOM 339 CB CYS A 24 26.341 26.667 25.941 1.00 0.00 C ATOM 340 SG CYS A 24 24.746 26.761 25.108 1.00 0.00 S ATOM 0 H CYS A 24 28.664 26.412 26.706 1.00 0.00 H new ATOM 0 HA CYS A 24 27.331 26.085 24.153 1.00 0.00 H new ATOM 0 HB2 CYS A 24 26.402 25.727 26.490 1.00 0.00 H new ATOM 0 HB3 CYS A 24 26.408 27.470 26.675 1.00 0.00 H new ATOM 345 N TYR A 25 27.339 28.329 23.078 1.00 0.00 N ATOM 346 CA TYR A 25 27.628 29.518 22.265 1.00 0.00 C ATOM 347 C TYR A 25 26.370 30.095 21.603 1.00 0.00 C ATOM 348 O TYR A 25 25.651 29.395 20.889 1.00 0.00 O ATOM 349 CB TYR A 25 28.726 29.175 21.246 1.00 0.00 C ATOM 350 CG TYR A 25 28.935 30.210 20.155 1.00 0.00 C ATOM 351 CD1 TYR A 25 28.581 29.901 18.828 1.00 0.00 C ATOM 352 CD2 TYR A 25 29.474 31.477 20.456 1.00 0.00 C ATOM 353 CE1 TYR A 25 28.759 30.851 17.805 1.00 0.00 C ATOM 354 CE2 TYR A 25 29.641 32.437 19.437 1.00 0.00 C ATOM 355 CZ TYR A 25 29.277 32.126 18.106 1.00 0.00 C ATOM 356 OH TYR A 25 29.401 33.046 17.112 1.00 0.00 O ATOM 0 H TYR A 25 26.816 27.619 22.565 1.00 0.00 H new ATOM 0 HA TYR A 25 27.993 30.311 22.918 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.666 29.037 21.780 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.482 28.221 20.779 1.00 0.00 H new ATOM 0 HD1 TYR A 25 28.171 28.930 18.594 1.00 0.00 H new ATOM 0 HD2 TYR A 25 29.760 31.713 21.470 1.00 0.00 H new ATOM 0 HE1 TYR A 25 28.498 30.602 16.787 1.00 0.00 H new ATOM 0 HE2 TYR A 25 30.047 33.410 19.673 1.00 0.00 H new ATOM 0 HH TYR A 25 29.772 33.876 17.479 1.00 0.00 H new ATOM 366 N CYS A 26 26.077 31.372 21.856 1.00 0.00 N ATOM 367 CA CYS A 26 25.016 32.097 21.153 1.00 0.00 C ATOM 368 C CYS A 26 25.544 32.687 19.841 1.00 0.00 C ATOM 369 O CYS A 26 26.448 33.521 19.840 1.00 0.00 O ATOM 370 CB CYS A 26 24.401 33.171 22.058 1.00 0.00 C ATOM 371 SG CYS A 26 22.882 32.645 22.896 1.00 0.00 S ATOM 0 H CYS A 26 26.568 31.932 22.553 1.00 0.00 H new ATOM 0 HA CYS A 26 24.222 31.395 20.899 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.135 33.464 22.808 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.186 34.057 21.460 1.00 0.00 H new ATOM 376 N HIS A 27 24.948 32.276 18.721 1.00 0.00 N ATOM 377 CA HIS A 27 25.281 32.767 17.373 1.00 0.00 C ATOM 378 C HIS A 27 24.311 33.860 16.897 1.00 0.00 C ATOM 379 O HIS A 27 24.690 34.709 16.095 1.00 0.00 O ATOM 380 CB HIS A 27 25.325 31.576 16.400 1.00 0.00 C ATOM 381 CG HIS A 27 24.015 30.845 16.210 1.00 0.00 C ATOM 382 ND1 HIS A 27 23.496 29.919 17.067 1.00 0.00 N flip ATOM 383 CD2 HIS A 27 23.106 31.053 15.167 1.00 0.00 C flip ATOM 384 CE1 HIS A 27 22.257 29.578 16.578 1.00 0.00 C flip ATOM 385 NE2 HIS A 27 22.050 30.263 15.439 1.00 0.00 N flip ATOM 0 H HIS A 27 24.204 31.578 18.720 1.00 0.00 H new ATOM 0 HA HIS A 27 26.264 33.237 17.405 1.00 0.00 H new ATOM 0 HB2 HIS A 27 25.666 31.935 15.429 1.00 0.00 H new ATOM 0 HB3 HIS A 27 26.070 30.865 16.756 1.00 0.00 H new ATOM 0 HD2 HIS A 27 23.226 31.711 14.319 1.00 0.00 H new ATOM 0 HE1 HIS A 27 21.568 28.880 17.031 1.00 0.00 H new ATOM 0 HE2 HIS A 27 21.211 30.194 14.863 1.00 0.00 H new ATOM 393 N THR A 28 23.080 33.886 17.422 1.00 0.00 N ATOM 394 CA THR A 28 22.084 34.926 17.116 1.00 0.00 C ATOM 395 C THR A 28 22.378 36.246 17.865 1.00 0.00 C ATOM 396 O THR A 28 22.739 36.208 19.048 1.00 0.00 O ATOM 397 CB THR A 28 20.646 34.434 17.385 1.00 0.00 C ATOM 398 OG1 THR A 28 20.459 33.954 18.706 1.00 0.00 O ATOM 399 CG2 THR A 28 20.273 33.286 16.449 1.00 0.00 C ATOM 0 H THR A 28 22.742 33.181 18.077 1.00 0.00 H new ATOM 0 HA THR A 28 22.164 35.137 16.050 1.00 0.00 H new ATOM 0 HB THR A 28 20.016 35.308 17.221 1.00 0.00 H new ATOM 0 HG1 THR A 28 20.182 34.693 19.286 1.00 0.00 H new ATOM 0 HG21 THR A 28 19.255 32.960 16.661 1.00 0.00 H new ATOM 0 HG22 THR A 28 20.338 33.624 15.415 1.00 0.00 H new ATOM 0 HG23 THR A 28 20.960 32.454 16.602 1.00 0.00 H new ATOM 407 N PRO A 29 22.201 37.434 17.240 1.00 0.00 N ATOM 408 CA PRO A 29 22.419 38.732 17.904 1.00 0.00 C ATOM 409 C PRO A 29 21.436 39.044 19.049 1.00 0.00 C ATOM 410 O PRO A 29 21.729 39.887 19.901 1.00 0.00 O ATOM 411 CB PRO A 29 22.317 39.793 16.800 1.00 0.00 C ATOM 412 CG PRO A 29 22.604 39.017 15.517 1.00 0.00 C ATOM 413 CD PRO A 29 22.007 37.645 15.809 1.00 0.00 C ATOM 0 HA PRO A 29 23.394 38.717 18.392 1.00 0.00 H new ATOM 0 HB2 PRO A 29 21.328 40.252 16.777 1.00 0.00 H new ATOM 0 HB3 PRO A 29 23.038 40.597 16.950 1.00 0.00 H new ATOM 0 HG2 PRO A 29 22.138 39.484 14.649 1.00 0.00 H new ATOM 0 HG3 PRO A 29 23.673 38.957 15.311 1.00 0.00 H new ATOM 0 HD2 PRO A 29 20.949 37.613 15.547 1.00 0.00 H new ATOM 0 HD3 PRO A 29 22.503 36.869 15.227 1.00 0.00 H new ATOM 421 N TRP A 30 20.298 38.346 19.078 1.00 0.00 N ATOM 422 CA TRP A 30 19.260 38.391 20.115 1.00 0.00 C ATOM 423 C TRP A 30 18.911 36.968 20.580 1.00 0.00 C ATOM 424 O TRP A 30 19.260 35.998 19.902 1.00 0.00 O ATOM 425 CB TRP A 30 18.014 39.114 19.576 1.00 0.00 C ATOM 426 CG TRP A 30 18.256 40.480 19.008 1.00 0.00 C ATOM 427 CD1 TRP A 30 18.350 41.619 19.730 1.00 0.00 C ATOM 428 CD2 TRP A 30 18.507 40.864 17.621 1.00 0.00 C ATOM 429 NE1 TRP A 30 18.637 42.677 18.894 1.00 0.00 N ATOM 430 CE2 TRP A 30 18.753 42.271 17.581 1.00 0.00 C ATOM 431 CE3 TRP A 30 18.545 40.175 16.386 1.00 0.00 C ATOM 432 CZ2 TRP A 30 19.027 42.953 16.391 1.00 0.00 C ATOM 433 CZ3 TRP A 30 18.823 40.853 15.183 1.00 0.00 C ATOM 434 CH2 TRP A 30 19.063 42.238 15.180 1.00 0.00 C ATOM 0 H TRP A 30 20.060 37.693 18.332 1.00 0.00 H new ATOM 0 HA TRP A 30 19.636 38.945 20.975 1.00 0.00 H new ATOM 0 HB2 TRP A 30 17.561 38.493 18.803 1.00 0.00 H new ATOM 0 HB3 TRP A 30 17.287 39.199 20.384 1.00 0.00 H new ATOM 0 HD1 TRP A 30 18.220 41.689 20.800 1.00 0.00 H new ATOM 0 HE1 TRP A 30 18.750 43.641 19.208 1.00 0.00 H new ATOM 0 HE3 TRP A 30 18.358 39.112 16.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 19.209 44.017 16.402 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 18.852 40.303 14.254 1.00 0.00 H new ATOM 0 HH2 TRP A 30 19.274 42.750 14.253 1.00 0.00 H new ATOM 445 N GLY A 31 18.220 36.845 21.717 1.00 0.00 N ATOM 446 CA GLY A 31 17.752 35.573 22.283 1.00 0.00 C ATOM 447 C GLY A 31 18.848 34.729 22.950 1.00 0.00 C ATOM 448 O GLY A 31 19.972 34.629 22.459 1.00 0.00 O ATOM 0 H GLY A 31 17.962 37.651 22.287 1.00 0.00 H new ATOM 0 HA2 GLY A 31 16.974 35.782 23.018 1.00 0.00 H new ATOM 0 HA3 GLY A 31 17.291 34.985 21.489 1.00 0.00 H new ATOM 452 N THR A 32 18.522 34.091 24.076 1.00 0.00 N ATOM 453 CA THR A 32 19.447 33.252 24.872 1.00 0.00 C ATOM 454 C THR A 32 19.536 31.797 24.382 1.00 0.00 C ATOM 455 O THR A 32 20.029 30.927 25.106 1.00 0.00 O ATOM 456 CB THR A 32 19.130 33.316 26.382 1.00 0.00 C ATOM 457 OG1 THR A 32 17.923 32.653 26.699 1.00 0.00 O ATOM 458 CG2 THR A 32 19.016 34.747 26.909 1.00 0.00 C ATOM 0 H THR A 32 17.586 34.139 24.477 1.00 0.00 H new ATOM 0 HA THR A 32 20.435 33.685 24.716 1.00 0.00 H new ATOM 0 HB THR A 32 19.975 32.820 26.859 1.00 0.00 H new ATOM 0 HG1 THR A 32 17.759 32.715 27.663 1.00 0.00 H new ATOM 0 HG21 THR A 32 18.792 34.725 27.976 1.00 0.00 H new ATOM 0 HG22 THR A 32 19.958 35.271 26.746 1.00 0.00 H new ATOM 0 HG23 THR A 32 18.216 35.267 26.381 1.00 0.00 H new ATOM 466 N ASN A 33 19.059 31.523 23.158 1.00 0.00 N ATOM 467 CA ASN A 33 19.056 30.220 22.474 1.00 0.00 C ATOM 468 C ASN A 33 20.477 29.784 22.042 1.00 0.00 C ATOM 469 O ASN A 33 20.773 29.618 20.852 1.00 0.00 O ATOM 470 CB ASN A 33 18.082 30.277 21.277 1.00 0.00 C ATOM 471 CG ASN A 33 16.673 30.711 21.639 1.00 0.00 C ATOM 472 OD1 ASN A 33 15.973 30.075 22.412 1.00 0.00 O ATOM 473 ND2 ASN A 33 16.205 31.806 21.092 1.00 0.00 N ATOM 0 H ASN A 33 18.638 32.252 22.582 1.00 0.00 H new ATOM 0 HA ASN A 33 18.712 29.459 23.174 1.00 0.00 H new ATOM 0 HB2 ASN A 33 18.481 30.964 20.531 1.00 0.00 H new ATOM 0 HB3 ASN A 33 18.038 29.292 20.812 1.00 0.00 H new ATOM 0 HD21 ASN A 33 15.261 32.123 21.313 1.00 0.00 H new ATOM 0 HD22 ASN A 33 16.785 32.341 20.446 1.00 0.00 H new ATOM 480 N CYS A 34 21.391 29.670 23.003 1.00 0.00 N ATOM 481 CA CYS A 34 22.787 29.308 22.786 1.00 0.00 C ATOM 482 C CYS A 34 22.937 27.788 22.579 1.00 0.00 C ATOM 483 O CYS A 34 22.205 26.996 23.174 1.00 0.00 O ATOM 484 CB CYS A 34 23.636 29.808 23.968 1.00 0.00 C ATOM 485 SG CYS A 34 23.445 31.534 24.512 1.00 0.00 S ATOM 0 H CYS A 34 21.172 29.833 23.986 1.00 0.00 H new ATOM 0 HA CYS A 34 23.145 29.788 21.876 1.00 0.00 H new ATOM 0 HB2 CYS A 34 23.423 29.166 24.823 1.00 0.00 H new ATOM 0 HB3 CYS A 34 24.684 29.657 23.710 1.00 0.00 H new ATOM 490 N ARG A 35 23.899 27.372 21.748 1.00 0.00 N ATOM 491 CA ARG A 35 24.101 25.999 21.258 1.00 0.00 C ATOM 492 C ARG A 35 25.461 25.442 21.709 1.00 0.00 C ATOM 493 O ARG A 35 26.470 26.126 21.565 1.00 0.00 O ATOM 494 CB ARG A 35 23.956 26.070 19.721 1.00 0.00 C ATOM 495 CG ARG A 35 23.794 24.717 19.014 1.00 0.00 C ATOM 496 CD ARG A 35 23.691 24.894 17.487 1.00 0.00 C ATOM 497 NE ARG A 35 22.394 25.473 17.076 1.00 0.00 N ATOM 498 CZ ARG A 35 22.081 25.961 15.887 1.00 0.00 C ATOM 499 NH1 ARG A 35 22.915 26.035 14.900 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 20.891 26.414 15.629 1.00 0.00 N ATOM 0 H ARG A 35 24.597 28.017 21.378 1.00 0.00 H new ATOM 0 HA ARG A 35 23.367 25.307 21.671 1.00 0.00 H new ATOM 0 HB2 ARG A 35 23.093 26.692 19.482 1.00 0.00 H new ATOM 0 HB3 ARG A 35 24.833 26.572 19.313 1.00 0.00 H new ATOM 0 HG2 ARG A 35 24.643 24.076 19.252 1.00 0.00 H new ATOM 0 HG3 ARG A 35 22.901 24.214 19.385 1.00 0.00 H new ATOM 0 HD2 ARG A 35 24.500 25.539 17.143 1.00 0.00 H new ATOM 0 HD3 ARG A 35 23.825 23.927 17.001 1.00 0.00 H new ATOM 0 HE ARG A 35 21.662 25.499 17.786 1.00 0.00 H new ATOM 0 HH11 ARG A 35 23.874 25.706 15.017 1.00 0.00 H new ATOM 0 HH12 ARG A 35 22.614 26.422 14.006 1.00 0.00 H new ATOM 0 HH21 ARG A 35 20.172 26.399 16.352 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.676 26.785 14.703 1.00 0.00 H new ATOM 514 N CYS A 36 25.527 24.217 22.234 1.00 0.00 N ATOM 515 CA CYS A 36 26.799 23.524 22.498 1.00 0.00 C ATOM 516 C CYS A 36 27.455 23.124 21.166 1.00 0.00 C ATOM 517 O CYS A 36 27.193 22.052 20.623 1.00 0.00 O ATOM 518 CB CYS A 36 26.567 22.312 23.416 1.00 0.00 C ATOM 519 SG CYS A 36 26.137 22.709 25.133 1.00 0.00 S ATOM 0 H CYS A 36 24.703 23.674 22.490 1.00 0.00 H new ATOM 0 HA CYS A 36 27.482 24.195 23.019 1.00 0.00 H new ATOM 0 HB2 CYS A 36 25.769 21.703 22.991 1.00 0.00 H new ATOM 0 HB3 CYS A 36 27.469 21.700 23.417 1.00 0.00 H new ATOM 524 N ASP A 37 28.243 24.041 20.603 1.00 0.00 N ATOM 525 CA ASP A 37 28.789 23.970 19.237 1.00 0.00 C ATOM 526 C ASP A 37 30.169 24.655 19.104 1.00 0.00 C ATOM 527 O ASP A 37 30.623 24.960 17.995 1.00 0.00 O ATOM 528 CB ASP A 37 27.744 24.593 18.288 1.00 0.00 C ATOM 529 CG ASP A 37 28.038 24.372 16.803 1.00 0.00 C ATOM 530 OD1 ASP A 37 28.533 23.288 16.427 1.00 0.00 O ATOM 531 OD2 ASP A 37 27.758 25.282 15.985 1.00 0.00 O1- ATOM 0 H ASP A 37 28.532 24.885 21.098 1.00 0.00 H new ATOM 0 HA ASP A 37 28.970 22.928 18.973 1.00 0.00 H new ATOM 0 HB2 ASP A 37 26.764 24.175 18.519 1.00 0.00 H new ATOM 0 HB3 ASP A 37 27.687 25.664 18.481 1.00 0.00 H new ATOM 536 N ARG A 38 30.837 24.954 20.231 1.00 0.00 N ATOM 537 CA ARG A 38 32.108 25.693 20.274 1.00 0.00 C ATOM 538 C ARG A 38 33.047 25.173 21.367 1.00 0.00 C ATOM 539 O ARG A 38 32.622 24.852 22.477 1.00 0.00 O ATOM 540 CB ARG A 38 31.815 27.200 20.422 1.00 0.00 C ATOM 541 CG ARG A 38 33.071 28.068 20.236 1.00 0.00 C ATOM 542 CD ARG A 38 32.748 29.526 19.882 1.00 0.00 C ATOM 543 NE ARG A 38 32.449 29.685 18.445 1.00 0.00 N ATOM 544 CZ ARG A 38 32.683 30.755 17.705 1.00 0.00 C ATOM 545 NH1 ARG A 38 33.112 31.877 18.198 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 32.505 30.741 16.420 1.00 0.00 N ATOM 0 H ARG A 38 30.501 24.683 21.155 1.00 0.00 H new ATOM 0 HA ARG A 38 32.638 25.530 19.336 1.00 0.00 H new ATOM 0 HB2 ARG A 38 31.063 27.494 19.690 1.00 0.00 H new ATOM 0 HB3 ARG A 38 31.390 27.389 21.408 1.00 0.00 H new ATOM 0 HG2 ARG A 38 33.660 28.045 21.153 1.00 0.00 H new ATOM 0 HG3 ARG A 38 33.690 27.638 19.448 1.00 0.00 H new ATOM 0 HD2 ARG A 38 31.895 29.863 20.471 1.00 0.00 H new ATOM 0 HD3 ARG A 38 33.592 30.161 20.151 1.00 0.00 H new ATOM 0 HE ARG A 38 32.018 28.888 17.976 1.00 0.00 H new ATOM 0 HH11 ARG A 38 33.284 31.961 19.200 1.00 0.00 H new ATOM 0 HH12 ARG A 38 33.277 32.674 17.583 1.00 0.00 H new ATOM 0 HH21 ARG A 38 32.178 29.892 15.960 1.00 0.00 H new ATOM 0 HH22 ARG A 38 32.692 31.579 15.870 1.00 0.00 H new ATOM 560 N THR A 39 34.333 25.123 21.043 1.00 0.00 N ATOM 561 CA THR A 39 35.428 24.681 21.911 1.00 0.00 C ATOM 562 C THR A 39 36.294 25.882 22.297 1.00 0.00 C ATOM 563 O THR A 39 36.750 26.629 21.423 1.00 0.00 O ATOM 564 CB THR A 39 36.243 23.597 21.187 1.00 0.00 C ATOM 565 OG1 THR A 39 35.426 22.455 21.026 1.00 0.00 O ATOM 566 CG2 THR A 39 37.485 23.146 21.951 1.00 0.00 C ATOM 0 H THR A 39 34.662 25.404 20.119 1.00 0.00 H new ATOM 0 HA THR A 39 35.033 24.249 22.830 1.00 0.00 H new ATOM 0 HB THR A 39 36.567 24.035 20.243 1.00 0.00 H new ATOM 0 HG1 THR A 39 35.931 21.754 20.564 1.00 0.00 H new ATOM 0 HG21 THR A 39 38.007 22.381 21.377 1.00 0.00 H new ATOM 0 HG22 THR A 39 38.147 23.998 22.105 1.00 0.00 H new ATOM 0 HG23 THR A 39 37.189 22.737 22.917 1.00 0.00 H new ATOM 574 N ARG A 40 36.527 26.084 23.598 1.00 0.00 N ATOM 575 CA ARG A 40 37.375 27.166 24.125 1.00 0.00 C ATOM 576 C ARG A 40 38.862 26.854 23.896 1.00 0.00 C ATOM 577 O ARG A 40 39.288 25.714 24.072 1.00 0.00 O ATOM 578 CB ARG A 40 37.040 27.372 25.615 1.00 0.00 C ATOM 579 CG ARG A 40 37.720 28.572 26.300 1.00 0.00 C ATOM 580 CD ARG A 40 37.127 29.954 25.980 1.00 0.00 C ATOM 581 NE ARG A 40 37.441 30.437 24.623 1.00 0.00 N ATOM 582 CZ ARG A 40 38.523 31.078 24.219 1.00 0.00 C ATOM 583 NH1 ARG A 40 39.561 31.291 24.966 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 38.627 31.517 23.002 1.00 0.00 N ATOM 0 H ARG A 40 36.127 25.494 24.328 1.00 0.00 H new ATOM 0 HA ARG A 40 37.173 28.096 23.593 1.00 0.00 H new ATOM 0 HB2 ARG A 40 35.960 27.488 25.712 1.00 0.00 H new ATOM 0 HB3 ARG A 40 37.313 26.467 26.157 1.00 0.00 H new ATOM 0 HG2 ARG A 40 37.678 28.421 27.379 1.00 0.00 H new ATOM 0 HG3 ARG A 40 38.773 28.576 26.020 1.00 0.00 H new ATOM 0 HD2 ARG A 40 36.044 29.911 26.099 1.00 0.00 H new ATOM 0 HD3 ARG A 40 37.499 30.676 26.707 1.00 0.00 H new ATOM 0 HE ARG A 40 36.736 30.254 23.909 1.00 0.00 H new ATOM 0 HH11 ARG A 40 39.574 30.956 25.929 1.00 0.00 H new ATOM 0 HH12 ARG A 40 40.365 31.794 24.590 1.00 0.00 H new ATOM 0 HH21 ARG A 40 37.866 31.369 22.340 1.00 0.00 H new ATOM 0 HH22 ARG A 40 39.470 32.010 22.708 1.00 0.00 H new ATOM 598 N LEU A 41 39.634 27.875 23.518 1.00 0.00 N ATOM 599 CA LEU A 41 41.090 27.792 23.330 1.00 0.00 C ATOM 600 C LEU A 41 41.857 27.631 24.663 1.00 0.00 C ATOM 601 O LEU A 41 41.274 27.676 25.754 1.00 0.00 O ATOM 602 CB LEU A 41 41.563 29.018 22.515 1.00 0.00 C ATOM 603 CG LEU A 41 41.038 29.062 21.063 1.00 0.00 C ATOM 604 CD1 LEU A 41 41.436 30.380 20.406 1.00 0.00 C ATOM 605 CD2 LEU A 41 41.601 27.924 20.207 1.00 0.00 C ATOM 0 H LEU A 41 39.259 28.805 23.329 1.00 0.00 H new ATOM 0 HA LEU A 41 41.319 26.887 22.768 1.00 0.00 H new ATOM 0 HB2 LEU A 41 41.247 29.925 23.030 1.00 0.00 H new ATOM 0 HB3 LEU A 41 42.653 29.027 22.495 1.00 0.00 H new ATOM 0 HG LEU A 41 39.954 28.959 21.119 1.00 0.00 H new ATOM 0 HD11 LEU A 41 41.062 30.404 19.382 1.00 0.00 H new ATOM 0 HD12 LEU A 41 41.008 31.210 20.968 1.00 0.00 H new ATOM 0 HD13 LEU A 41 42.522 30.469 20.398 1.00 0.00 H new ATOM 0 HD21 LEU A 41 41.202 27.998 19.195 1.00 0.00 H new ATOM 0 HD22 LEU A 41 42.688 27.996 20.175 1.00 0.00 H new ATOM 0 HD23 LEU A 41 41.314 26.966 20.641 1.00 0.00 H new ATOM 617 N PHE A 42 43.174 27.420 24.566 1.00 0.00 N ATOM 618 CA PHE A 42 44.071 27.037 25.668 1.00 0.00 C ATOM 619 C PHE A 42 43.623 25.737 26.369 1.00 0.00 C ATOM 620 O PHE A 42 43.777 25.586 27.583 1.00 0.00 O ATOM 621 CB PHE A 42 44.323 28.219 26.630 1.00 0.00 C ATOM 622 CG PHE A 42 44.868 29.479 25.977 1.00 0.00 C ATOM 623 CD1 PHE A 42 43.987 30.466 25.497 1.00 0.00 C ATOM 624 CD2 PHE A 42 46.259 29.673 25.862 1.00 0.00 C ATOM 625 CE1 PHE A 42 44.493 31.630 24.890 1.00 0.00 C ATOM 626 CE2 PHE A 42 46.763 30.841 25.264 1.00 0.00 C ATOM 627 CZ PHE A 42 45.880 31.816 24.765 1.00 0.00 C ATOM 0 H PHE A 42 43.668 27.515 23.679 1.00 0.00 H new ATOM 0 HA PHE A 42 45.042 26.796 25.235 1.00 0.00 H new ATOM 0 HB2 PHE A 42 43.387 28.465 27.132 1.00 0.00 H new ATOM 0 HB3 PHE A 42 45.023 27.897 27.401 1.00 0.00 H new ATOM 0 HD1 PHE A 42 42.920 30.330 25.595 1.00 0.00 H new ATOM 0 HD2 PHE A 42 46.940 28.922 26.234 1.00 0.00 H new ATOM 0 HE1 PHE A 42 43.813 32.383 24.519 1.00 0.00 H new ATOM 0 HE2 PHE A 42 47.830 30.990 25.187 1.00 0.00 H new ATOM 0 HZ PHE A 42 46.267 32.704 24.288 1.00 0.00 H new ATOM 637 N CYS A 43 43.014 24.809 25.622 1.00 0.00 N ATOM 638 CA CYS A 43 42.421 23.571 26.132 1.00 0.00 C ATOM 639 C CYS A 43 42.502 22.431 25.093 1.00 0.00 C ATOM 640 O CYS A 43 41.849 22.451 24.042 1.00 0.00 O ATOM 641 CB CYS A 43 40.986 23.879 26.574 1.00 0.00 C ATOM 642 SG CYS A 43 40.184 22.587 27.556 1.00 0.00 S ATOM 0 H CYS A 43 42.918 24.904 24.611 1.00 0.00 H new ATOM 0 HA CYS A 43 42.983 23.209 26.993 1.00 0.00 H new ATOM 0 HB2 CYS A 43 40.992 24.802 27.154 1.00 0.00 H new ATOM 0 HB3 CYS A 43 40.382 24.065 25.686 1.00 0.00 H new ATOM 647 N THR A 44 43.333 21.433 25.384 1.00 0.00 N ATOM 648 CA THR A 44 43.747 20.343 24.479 1.00 0.00 C ATOM 649 C THR A 44 42.968 19.034 24.676 1.00 0.00 C ATOM 650 O THR A 44 43.136 18.098 23.888 1.00 0.00 O ATOM 651 CB THR A 44 45.266 20.107 24.602 1.00 0.00 C ATOM 652 OG1 THR A 44 45.695 20.118 25.950 1.00 0.00 O ATOM 653 CG2 THR A 44 46.050 21.207 23.888 1.00 0.00 C ATOM 0 H THR A 44 43.763 21.351 26.305 1.00 0.00 H new ATOM 0 HA THR A 44 43.504 20.671 23.468 1.00 0.00 H new ATOM 0 HB THR A 44 45.453 19.132 24.153 1.00 0.00 H new ATOM 0 HG1 THR A 44 46.662 19.964 25.987 1.00 0.00 H new ATOM 0 HG21 THR A 44 47.118 21.017 23.990 1.00 0.00 H new ATOM 0 HG22 THR A 44 45.782 21.217 22.831 1.00 0.00 H new ATOM 0 HG23 THR A 44 45.809 22.173 24.333 1.00 0.00 H new ATOM 661 N GLU A 45 42.073 18.954 25.664 1.00 0.00 N ATOM 662 CA GLU A 45 41.194 17.790 25.875 1.00 0.00 C ATOM 663 C GLU A 45 40.229 17.574 24.690 1.00 0.00 C ATOM 664 O GLU A 45 39.655 18.532 24.156 1.00 0.00 O ATOM 665 CB GLU A 45 40.382 17.903 27.179 1.00 0.00 C ATOM 666 CG GLU A 45 41.144 18.420 28.406 1.00 0.00 C ATOM 667 CD GLU A 45 42.403 17.607 28.726 1.00 0.00 C ATOM 668 OE1 GLU A 45 42.276 16.396 29.040 1.00 0.00 O ATOM 669 OE2 GLU A 45 43.517 18.185 28.685 1.00 0.00 O1- ATOM 0 H GLU A 45 41.933 19.698 26.348 1.00 0.00 H new ATOM 0 HA GLU A 45 41.857 16.928 25.952 1.00 0.00 H new ATOM 0 HB2 GLU A 45 39.534 18.563 26.999 1.00 0.00 H new ATOM 0 HB3 GLU A 45 39.976 16.920 27.417 1.00 0.00 H new ATOM 0 HG2 GLU A 45 41.424 19.460 28.239 1.00 0.00 H new ATOM 0 HG3 GLU A 45 40.480 18.404 29.270 1.00 0.00 H new ATOM 676 N ASP A 46 40.002 16.313 24.313 1.00 0.00 N ATOM 677 CA ASP A 46 39.037 15.877 23.283 1.00 0.00 C ATOM 678 C ASP A 46 38.168 14.692 23.745 1.00 0.00 C ATOM 679 O ASP A 46 37.512 14.040 22.909 1.00 0.00 O ATOM 680 CB ASP A 46 39.741 15.655 21.914 1.00 0.00 C ATOM 681 CG ASP A 46 40.920 14.661 21.823 1.00 0.00 C ATOM 682 OD1 ASP A 46 41.457 14.491 20.695 1.00 0.00 O ATOM 683 OD2 ASP A 46 41.379 14.084 22.841 1.00 0.00 O1- ATOM 684 OXT ASP A 46 38.067 14.473 24.981 1.00 0.00 O1- ATOM 0 H ASP A 46 40.504 15.530 24.731 1.00 0.00 H new ATOM 0 HA ASP A 46 38.325 16.688 23.129 1.00 0.00 H new ATOM 0 HB2 ASP A 46 38.981 15.328 21.204 1.00 0.00 H new ATOM 0 HB3 ASP A 46 40.102 16.624 21.570 1.00 0.00 H new TER 689 ASP A 46