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 28 THR OG1 : rot 150:sc= 0.557 USER MOD Set 1.2: A 33 ASN : amide:sc= 0.913 X(o=1.5,f=1.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc=-0.00461 K(o=-0.0046,f=-0.74) USER MOD Single : A 8 HIS : no HD1:sc=-0.00629 X(o=-0.0063,f=-0.3) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= 0.957 K(o=0.96,f=-4.7!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 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+ -148:sc= 1.26 (180deg=1.02) USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 1.14 (180deg=1.13) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.959 13.091 35.403 1.00 0.00 N ATOM 2 CA GLY A 1 21.490 14.234 34.608 1.00 0.00 C ATOM 3 C GLY A 1 22.072 14.162 33.215 1.00 0.00 C ATOM 4 O GLY A 1 23.289 14.244 33.085 1.00 0.00 O ATOM 0 H1 GLY A 1 21.556 13.145 36.360 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.657 12.205 34.950 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.997 13.112 35.463 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.401 14.231 34.558 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.785 15.168 35.087 1.00 0.00 H new ATOM 10 N GLY A 2 21.247 13.995 32.181 1.00 0.00 N ATOM 11 CA GLY A 2 21.708 13.901 30.788 1.00 0.00 C ATOM 12 C GLY A 2 22.383 15.181 30.279 1.00 0.00 C ATOM 13 O GLY A 2 21.745 16.235 30.223 1.00 0.00 O ATOM 0 H GLY A 2 20.235 13.920 32.282 1.00 0.00 H new ATOM 0 HA2 GLY A 2 22.409 13.071 30.701 1.00 0.00 H new ATOM 0 HA3 GLY A 2 20.858 13.669 30.147 1.00 0.00 H new ATOM 17 N CYS A 3 23.667 15.098 29.914 1.00 0.00 N ATOM 18 CA CYS A 3 24.478 16.241 29.467 1.00 0.00 C ATOM 19 C CYS A 3 23.965 16.886 28.162 1.00 0.00 C ATOM 20 O CYS A 3 23.352 16.217 27.321 1.00 0.00 O ATOM 21 CB CYS A 3 25.931 15.793 29.301 1.00 0.00 C ATOM 22 SG CYS A 3 26.162 14.584 27.972 1.00 0.00 S ATOM 0 H CYS A 3 24.184 14.219 29.920 1.00 0.00 H new ATOM 0 HA CYS A 3 24.400 17.011 30.235 1.00 0.00 H new ATOM 0 HB2 CYS A 3 26.552 16.666 29.100 1.00 0.00 H new ATOM 0 HB3 CYS A 3 26.280 15.362 30.239 1.00 0.00 H new ATOM 27 N ILE A 4 24.259 18.177 27.950 1.00 0.00 N ATOM 28 CA ILE A 4 23.909 18.873 26.701 1.00 0.00 C ATOM 29 C ILE A 4 24.849 18.465 25.552 1.00 0.00 C ATOM 30 O ILE A 4 26.073 18.450 25.720 1.00 0.00 O ATOM 31 CB ILE A 4 23.877 20.406 26.880 1.00 0.00 C ATOM 32 CG1 ILE A 4 23.083 20.878 28.117 1.00 0.00 C ATOM 33 CG2 ILE A 4 23.314 21.074 25.610 1.00 0.00 C ATOM 34 CD1 ILE A 4 21.630 20.386 28.212 1.00 0.00 C ATOM 0 H ILE A 4 24.741 18.764 28.631 1.00 0.00 H new ATOM 0 HA ILE A 4 22.899 18.562 26.435 1.00 0.00 H new ATOM 0 HB ILE A 4 24.910 20.711 27.047 1.00 0.00 H new ATOM 0 HG12 ILE A 4 23.615 20.553 29.011 1.00 0.00 H new ATOM 0 HG13 ILE A 4 23.078 21.968 28.127 1.00 0.00 H new ATOM 0 HG21 ILE A 4 23.295 22.155 25.746 1.00 0.00 H new ATOM 0 HG22 ILE A 4 23.946 20.826 24.758 1.00 0.00 H new ATOM 0 HG23 ILE A 4 22.302 20.714 25.428 1.00 0.00 H new ATOM 0 HD11 ILE A 4 21.171 20.779 29.119 1.00 0.00 H new ATOM 0 HD12 ILE A 4 21.071 20.733 27.343 1.00 0.00 H new ATOM 0 HD13 ILE A 4 21.616 19.296 28.241 1.00 0.00 H new ATOM 46 N LYS A 5 24.298 18.110 24.386 1.00 0.00 N ATOM 47 CA LYS A 5 25.061 17.647 23.208 1.00 0.00 C ATOM 48 C LYS A 5 25.484 18.811 22.296 1.00 0.00 C ATOM 49 O LYS A 5 24.924 19.904 22.367 1.00 0.00 O ATOM 50 CB LYS A 5 24.268 16.555 22.463 1.00 0.00 C ATOM 51 CG LYS A 5 23.716 15.417 23.348 1.00 0.00 C ATOM 52 CD LYS A 5 24.796 14.683 24.156 1.00 0.00 C ATOM 53 CE LYS A 5 24.231 13.647 25.134 1.00 0.00 C ATOM 54 NZ LYS A 5 23.583 12.509 24.444 1.00 0.00 N1+ ATOM 0 H LYS A 5 23.291 18.135 24.226 1.00 0.00 H new ATOM 0 HA LYS A 5 25.994 17.201 23.553 1.00 0.00 H new ATOM 0 HB2 LYS A 5 23.433 17.026 21.944 1.00 0.00 H new ATOM 0 HB3 LYS A 5 24.912 16.119 21.700 1.00 0.00 H new ATOM 0 HG2 LYS A 5 22.978 15.829 24.036 1.00 0.00 H new ATOM 0 HG3 LYS A 5 23.196 14.697 22.716 1.00 0.00 H new ATOM 0 HD2 LYS A 5 25.479 14.186 23.467 1.00 0.00 H new ATOM 0 HD3 LYS A 5 25.382 15.415 24.713 1.00 0.00 H new ATOM 0 HE2 LYS A 5 25.036 13.273 25.767 1.00 0.00 H new ATOM 0 HE3 LYS A 5 23.507 14.129 25.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 23.218 11.838 25.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 22.797 12.859 23.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 24.278 12.030 23.837 1.00 0.00 H new ATOM 68 N TRP A 6 26.473 18.586 21.430 1.00 0.00 N ATOM 69 CA TRP A 6 27.093 19.623 20.597 1.00 0.00 C ATOM 70 C TRP A 6 26.068 20.399 19.749 1.00 0.00 C ATOM 71 O TRP A 6 25.198 19.813 19.093 1.00 0.00 O ATOM 72 CB TRP A 6 28.181 18.991 19.719 1.00 0.00 C ATOM 73 CG TRP A 6 28.845 19.930 18.762 1.00 0.00 C ATOM 74 CD1 TRP A 6 28.502 20.083 17.466 1.00 0.00 C ATOM 75 CD2 TRP A 6 29.926 20.887 19.001 1.00 0.00 C ATOM 76 NE1 TRP A 6 29.272 21.075 16.897 1.00 0.00 N ATOM 77 CE2 TRP A 6 30.168 21.601 17.792 1.00 0.00 C ATOM 78 CE3 TRP A 6 30.731 21.229 20.107 1.00 0.00 C ATOM 79 CZ2 TRP A 6 31.147 22.600 17.686 1.00 0.00 C ATOM 80 CZ3 TRP A 6 31.715 22.238 20.018 1.00 0.00 C ATOM 81 CH2 TRP A 6 31.920 22.927 18.811 1.00 0.00 C ATOM 0 H TRP A 6 26.875 17.660 21.283 1.00 0.00 H new ATOM 0 HA TRP A 6 27.546 20.359 21.261 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.943 18.557 20.367 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.739 18.171 19.153 1.00 0.00 H new ATOM 0 HD1 TRP A 6 27.740 19.515 16.953 1.00 0.00 H new ATOM 0 HE1 TRP A 6 29.186 21.381 15.928 1.00 0.00 H new ATOM 0 HE3 TRP A 6 30.592 20.708 21.043 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 31.304 23.112 16.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 32.314 22.482 20.883 1.00 0.00 H new ATOM 0 HH2 TRP A 6 32.668 23.704 18.749 1.00 0.00 H new ATOM 92 N ASN A 7 26.184 21.728 19.776 1.00 0.00 N ATOM 93 CA ASN A 7 25.284 22.725 19.177 1.00 0.00 C ATOM 94 C ASN A 7 23.826 22.720 19.710 1.00 0.00 C ATOM 95 O ASN A 7 23.009 23.514 19.245 1.00 0.00 O ATOM 96 CB ASN A 7 25.416 22.655 17.642 1.00 0.00 C ATOM 97 CG ASN A 7 25.051 23.916 16.877 1.00 0.00 C ATOM 98 OD1 ASN A 7 24.726 24.960 17.423 1.00 0.00 O ATOM 99 ND2 ASN A 7 25.130 23.868 15.569 1.00 0.00 N ATOM 0 H ASN A 7 26.968 22.173 20.253 1.00 0.00 H new ATOM 0 HA ASN A 7 25.612 23.710 19.509 1.00 0.00 H new ATOM 0 HB2 ASN A 7 26.446 22.393 17.399 1.00 0.00 H new ATOM 0 HB3 ASN A 7 24.787 21.842 17.281 1.00 0.00 H new ATOM 0 HD21 ASN A 7 24.921 24.698 15.015 1.00 0.00 H new ATOM 0 HD22 ASN A 7 25.401 23.000 15.106 1.00 0.00 H new ATOM 106 N HIS A 8 23.464 21.900 20.707 1.00 0.00 N ATOM 107 CA HIS A 8 22.169 22.026 21.408 1.00 0.00 C ATOM 108 C HIS A 8 22.189 23.215 22.397 1.00 0.00 C ATOM 109 O HIS A 8 23.246 23.754 22.734 1.00 0.00 O ATOM 110 CB HIS A 8 21.785 20.705 22.105 1.00 0.00 C ATOM 111 CG HIS A 8 21.487 19.515 21.215 1.00 0.00 C ATOM 112 ND1 HIS A 8 21.056 18.273 21.690 1.00 0.00 N ATOM 113 CD2 HIS A 8 21.482 19.473 19.849 1.00 0.00 C ATOM 114 CE1 HIS A 8 20.779 17.523 20.611 1.00 0.00 C ATOM 115 NE2 HIS A 8 21.037 18.218 19.493 1.00 0.00 N ATOM 0 H HIS A 8 24.049 21.138 21.050 1.00 0.00 H new ATOM 0 HA HIS A 8 21.399 22.234 20.665 1.00 0.00 H new ATOM 0 HB2 HIS A 8 22.597 20.429 22.778 1.00 0.00 H new ATOM 0 HB3 HIS A 8 20.908 20.892 22.724 1.00 0.00 H new ATOM 0 HD2 HIS A 8 21.771 20.269 19.178 1.00 0.00 H new ATOM 0 HE1 HIS A 8 20.404 16.511 20.639 1.00 0.00 H new ATOM 0 HE2 HIS A 8 20.923 17.875 18.539 1.00 0.00 H new ATOM 123 N SER A 9 21.012 23.661 22.836 1.00 0.00 N ATOM 124 CA SER A 9 20.821 24.818 23.722 1.00 0.00 C ATOM 125 C SER A 9 21.290 24.557 25.162 1.00 0.00 C ATOM 126 O SER A 9 21.045 23.486 25.718 1.00 0.00 O ATOM 127 CB SER A 9 19.342 25.217 23.690 1.00 0.00 C ATOM 128 OG SER A 9 19.042 26.228 24.632 1.00 0.00 O ATOM 0 H SER A 9 20.132 23.214 22.578 1.00 0.00 H new ATOM 0 HA SER A 9 21.442 25.635 23.355 1.00 0.00 H new ATOM 0 HB2 SER A 9 19.083 25.566 22.690 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.726 24.340 23.892 1.00 0.00 H new ATOM 0 HG SER A 9 18.090 26.454 24.577 1.00 0.00 H new ATOM 134 N CYS A 10 21.929 25.555 25.779 1.00 0.00 N ATOM 135 CA CYS A 10 22.468 25.525 27.151 1.00 0.00 C ATOM 136 C CYS A 10 22.070 26.766 27.985 1.00 0.00 C ATOM 137 O CYS A 10 22.671 27.059 29.025 1.00 0.00 O ATOM 138 CB CYS A 10 23.987 25.297 27.079 1.00 0.00 C ATOM 139 SG CYS A 10 24.928 26.521 26.117 1.00 0.00 S ATOM 0 H CYS A 10 22.095 26.450 25.318 1.00 0.00 H new ATOM 0 HA CYS A 10 22.017 24.693 27.692 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.381 25.281 28.095 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.167 24.311 26.651 1.00 0.00 H new ATOM 144 N GLN A 11 21.056 27.515 27.532 1.00 0.00 N ATOM 145 CA GLN A 11 20.621 28.776 28.146 1.00 0.00 C ATOM 146 C GLN A 11 20.055 28.629 29.570 1.00 0.00 C ATOM 147 O GLN A 11 20.154 29.584 30.347 1.00 0.00 O ATOM 148 CB GLN A 11 19.640 29.503 27.210 1.00 0.00 C ATOM 149 CG GLN A 11 18.262 28.836 27.050 1.00 0.00 C ATOM 150 CD GLN A 11 17.348 29.577 26.075 1.00 0.00 C ATOM 151 OE1 GLN A 11 17.749 30.491 25.367 1.00 0.00 O ATOM 152 NE2 GLN A 11 16.088 29.217 25.981 1.00 0.00 N ATOM 0 H GLN A 11 20.505 27.257 26.713 1.00 0.00 H new ATOM 0 HA GLN A 11 21.516 29.384 28.274 1.00 0.00 H new ATOM 0 HB2 GLN A 11 19.493 30.517 27.582 1.00 0.00 H new ATOM 0 HB3 GLN A 11 20.100 29.589 26.225 1.00 0.00 H new ATOM 0 HG2 GLN A 11 18.399 27.812 26.704 1.00 0.00 H new ATOM 0 HG3 GLN A 11 17.776 28.781 28.024 1.00 0.00 H new ATOM 0 HE21 GLN A 11 15.730 28.458 26.561 1.00 0.00 H new ATOM 0 HE22 GLN A 11 15.468 29.697 25.328 1.00 0.00 H new ATOM 161 N THR A 12 19.507 27.458 29.924 1.00 0.00 N ATOM 162 CA THR A 12 18.901 27.168 31.237 1.00 0.00 C ATOM 163 C THR A 12 19.076 25.684 31.590 1.00 0.00 C ATOM 164 O THR A 12 18.277 24.827 31.196 1.00 0.00 O ATOM 165 CB THR A 12 17.416 27.583 31.263 1.00 0.00 C ATOM 166 OG1 THR A 12 17.308 28.978 31.083 1.00 0.00 O ATOM 167 CG2 THR A 12 16.726 27.284 32.594 1.00 0.00 C ATOM 0 H THR A 12 19.471 26.661 29.288 1.00 0.00 H new ATOM 0 HA THR A 12 19.417 27.758 31.995 1.00 0.00 H new ATOM 0 HB THR A 12 16.940 27.009 30.468 1.00 0.00 H new ATOM 0 HG1 THR A 12 16.363 29.238 31.098 1.00 0.00 H new ATOM 0 HG21 THR A 12 15.684 27.601 32.543 1.00 0.00 H new ATOM 0 HG22 THR A 12 16.770 26.213 32.794 1.00 0.00 H new ATOM 0 HG23 THR A 12 17.231 27.824 33.395 1.00 0.00 H new ATOM 175 N THR A 13 20.142 25.356 32.323 1.00 0.00 N ATOM 176 CA THR A 13 20.421 24.006 32.859 1.00 0.00 C ATOM 177 C THR A 13 21.484 24.026 33.967 1.00 0.00 C ATOM 178 O THR A 13 22.439 24.811 33.922 1.00 0.00 O ATOM 179 CB THR A 13 20.847 23.025 31.749 1.00 0.00 C ATOM 180 OG1 THR A 13 21.033 21.749 32.313 1.00 0.00 O ATOM 181 CG2 THR A 13 22.143 23.411 31.035 1.00 0.00 C ATOM 0 H THR A 13 20.860 26.036 32.572 1.00 0.00 H new ATOM 0 HA THR A 13 19.483 23.658 33.293 1.00 0.00 H new ATOM 0 HB THR A 13 20.049 23.045 31.007 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.303 21.118 31.613 1.00 0.00 H new ATOM 0 HG21 THR A 13 22.371 22.669 30.270 1.00 0.00 H new ATOM 0 HG22 THR A 13 22.024 24.389 30.569 1.00 0.00 H new ATOM 0 HG23 THR A 13 22.959 23.450 31.757 1.00 0.00 H new ATOM 189 N THR A 14 21.358 23.163 34.979 1.00 0.00 N ATOM 190 CA THR A 14 22.340 23.050 36.074 1.00 0.00 C ATOM 191 C THR A 14 23.633 22.307 35.699 1.00 0.00 C ATOM 192 O THR A 14 24.601 22.442 36.448 1.00 0.00 O ATOM 193 CB THR A 14 21.716 22.450 37.350 1.00 0.00 C ATOM 194 OG1 THR A 14 21.057 21.230 37.103 1.00 0.00 O ATOM 195 CG2 THR A 14 20.688 23.397 37.968 1.00 0.00 C ATOM 0 H THR A 14 20.572 22.519 35.067 1.00 0.00 H new ATOM 0 HA THR A 14 22.637 24.079 36.279 1.00 0.00 H new ATOM 0 HB THR A 14 22.552 22.288 38.030 1.00 0.00 H new ATOM 0 HG1 THR A 14 20.679 20.887 37.940 1.00 0.00 H new ATOM 0 HG21 THR A 14 20.268 22.943 38.865 1.00 0.00 H new ATOM 0 HG22 THR A 14 21.172 24.338 38.230 1.00 0.00 H new ATOM 0 HG23 THR A 14 19.890 23.587 37.250 1.00 0.00 H new ATOM 203 N LEU A 15 23.706 21.609 34.552 1.00 0.00 N ATOM 204 CA LEU A 15 24.853 20.771 34.129 1.00 0.00 C ATOM 205 C LEU A 15 25.623 21.281 32.886 1.00 0.00 C ATOM 206 O LEU A 15 25.274 22.317 32.309 1.00 0.00 O ATOM 207 CB LEU A 15 24.392 19.305 33.997 1.00 0.00 C ATOM 208 CG LEU A 15 23.182 19.019 33.093 1.00 0.00 C ATOM 209 CD1 LEU A 15 23.410 19.390 31.629 1.00 0.00 C ATOM 210 CD2 LEU A 15 22.876 17.525 33.161 1.00 0.00 C ATOM 0 H LEU A 15 22.948 21.609 33.870 1.00 0.00 H new ATOM 0 HA LEU A 15 25.604 20.844 34.916 1.00 0.00 H new ATOM 0 HB2 LEU A 15 25.234 18.720 33.627 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.161 18.934 34.996 1.00 0.00 H new ATOM 0 HG LEU A 15 22.359 19.634 33.457 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.514 19.160 31.052 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.627 20.455 31.553 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.251 18.819 31.236 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.019 17.300 32.526 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.742 16.960 32.816 1.00 0.00 H new ATOM 0 HD23 LEU A 15 22.648 17.247 34.190 1.00 0.00 H new ATOM 222 N LYS A 16 26.715 20.599 32.511 1.00 0.00 N ATOM 223 CA LYS A 16 27.634 21.011 31.425 1.00 0.00 C ATOM 224 C LYS A 16 27.314 20.441 30.031 1.00 0.00 C ATOM 225 O LYS A 16 26.599 19.449 29.874 1.00 0.00 O ATOM 226 CB LYS A 16 29.093 20.698 31.823 1.00 0.00 C ATOM 227 CG LYS A 16 29.441 19.197 31.822 1.00 0.00 C ATOM 228 CD LYS A 16 30.892 18.916 32.249 1.00 0.00 C ATOM 229 CE LYS A 16 31.972 19.285 31.219 1.00 0.00 C ATOM 230 NZ LYS A 16 31.919 18.439 30.002 1.00 0.00 N1+ ATOM 0 H LYS A 16 26.995 19.727 32.960 1.00 0.00 H new ATOM 0 HA LYS A 16 27.487 22.086 31.317 1.00 0.00 H new ATOM 0 HB2 LYS A 16 29.764 21.215 31.137 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.281 21.102 32.818 1.00 0.00 H new ATOM 0 HG2 LYS A 16 28.762 18.672 32.494 1.00 0.00 H new ATOM 0 HG3 LYS A 16 29.277 18.792 30.823 1.00 0.00 H new ATOM 0 HD2 LYS A 16 31.093 19.462 33.171 1.00 0.00 H new ATOM 0 HD3 LYS A 16 30.984 17.855 32.481 1.00 0.00 H new ATOM 0 HE2 LYS A 16 31.854 20.331 30.934 1.00 0.00 H new ATOM 0 HE3 LYS A 16 32.955 19.189 31.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 32.879 18.318 29.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 31.523 17.508 30.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 31.318 18.896 29.287 1.00 0.00 H new ATOM 244 N CYS A 17 27.935 21.048 29.018 1.00 0.00 N ATOM 245 CA CYS A 17 28.012 20.501 27.659 1.00 0.00 C ATOM 246 C CYS A 17 28.912 19.244 27.673 1.00 0.00 C ATOM 247 O CYS A 17 30.038 19.324 28.168 1.00 0.00 O ATOM 248 CB CYS A 17 28.633 21.546 26.714 1.00 0.00 C ATOM 249 SG CYS A 17 27.816 23.158 26.562 1.00 0.00 S ATOM 0 H CYS A 17 28.406 21.947 29.119 1.00 0.00 H new ATOM 0 HA CYS A 17 27.010 20.245 27.314 1.00 0.00 H new ATOM 0 HB2 CYS A 17 29.658 21.722 27.040 1.00 0.00 H new ATOM 0 HB3 CYS A 17 28.686 21.105 25.719 1.00 0.00 H new ATOM 254 N CYS A 18 28.477 18.105 27.120 1.00 0.00 N ATOM 255 CA CYS A 18 29.340 16.926 26.944 1.00 0.00 C ATOM 256 C CYS A 18 30.501 17.217 25.979 1.00 0.00 C ATOM 257 O CYS A 18 30.287 17.781 24.900 1.00 0.00 O ATOM 258 CB CYS A 18 28.541 15.709 26.450 1.00 0.00 C ATOM 259 SG CYS A 18 28.170 14.474 27.727 1.00 0.00 S ATOM 0 H CYS A 18 27.523 17.973 26.783 1.00 0.00 H new ATOM 0 HA CYS A 18 29.755 16.691 27.924 1.00 0.00 H new ATOM 0 HB2 CYS A 18 27.603 16.058 26.019 1.00 0.00 H new ATOM 0 HB3 CYS A 18 29.100 15.226 25.648 1.00 0.00 H new ATOM 264 N GLY A 19 31.707 16.786 26.358 1.00 0.00 N ATOM 265 CA GLY A 19 32.968 17.007 25.646 1.00 0.00 C ATOM 266 C GLY A 19 34.004 17.694 26.542 1.00 0.00 C ATOM 267 O GLY A 19 33.683 18.648 27.264 1.00 0.00 O ATOM 0 H GLY A 19 31.837 16.246 27.214 1.00 0.00 H new ATOM 0 HA2 GLY A 19 33.362 16.053 25.297 1.00 0.00 H new ATOM 0 HA3 GLY A 19 32.786 17.619 24.762 1.00 0.00 H new ATOM 271 N LYS A 20 35.254 17.217 26.509 1.00 0.00 N ATOM 272 CA LYS A 20 36.346 17.650 27.410 1.00 0.00 C ATOM 273 C LYS A 20 36.684 19.140 27.287 1.00 0.00 C ATOM 274 O LYS A 20 37.100 19.754 28.272 1.00 0.00 O ATOM 275 CB LYS A 20 37.573 16.762 27.123 1.00 0.00 C ATOM 276 CG LYS A 20 38.812 16.998 28.008 1.00 0.00 C ATOM 277 CD LYS A 20 38.520 16.976 29.519 1.00 0.00 C ATOM 278 CE LYS A 20 39.764 16.643 30.346 1.00 0.00 C ATOM 279 NZ LYS A 20 40.857 17.627 30.168 1.00 0.00 N1+ ATOM 0 H LYS A 20 35.548 16.503 25.843 1.00 0.00 H new ATOM 0 HA LYS A 20 36.017 17.528 28.442 1.00 0.00 H new ATOM 0 HB2 LYS A 20 37.272 15.720 27.228 1.00 0.00 H new ATOM 0 HB3 LYS A 20 37.864 16.907 26.083 1.00 0.00 H new ATOM 0 HG2 LYS A 20 39.557 16.235 27.782 1.00 0.00 H new ATOM 0 HG3 LYS A 20 39.252 17.961 27.748 1.00 0.00 H new ATOM 0 HD2 LYS A 20 38.132 17.947 29.826 1.00 0.00 H new ATOM 0 HD3 LYS A 20 37.742 16.242 29.726 1.00 0.00 H new ATOM 0 HE2 LYS A 20 39.491 16.598 31.400 1.00 0.00 H new ATOM 0 HE3 LYS A 20 40.125 15.653 30.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 41.653 17.378 30.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 41.175 17.617 29.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 40.512 18.577 30.411 1.00 0.00 H new ATOM 293 N CYS A 21 36.476 19.726 26.108 1.00 0.00 N ATOM 294 CA CYS A 21 36.767 21.125 25.786 1.00 0.00 C ATOM 295 C CYS A 21 35.592 21.872 25.123 1.00 0.00 C ATOM 296 O CYS A 21 35.764 23.024 24.729 1.00 0.00 O ATOM 297 CB CYS A 21 38.042 21.188 24.931 1.00 0.00 C ATOM 298 SG CYS A 21 39.543 20.559 25.731 1.00 0.00 S ATOM 0 H CYS A 21 36.083 19.217 25.316 1.00 0.00 H new ATOM 0 HA CYS A 21 36.927 21.652 26.726 1.00 0.00 H new ATOM 0 HB2 CYS A 21 37.874 20.622 24.015 1.00 0.00 H new ATOM 0 HB3 CYS A 21 38.213 22.224 24.639 1.00 0.00 H new ATOM 303 N VAL A 22 34.403 21.268 25.004 1.00 0.00 N ATOM 304 CA VAL A 22 33.185 21.967 24.541 1.00 0.00 C ATOM 305 C VAL A 22 32.694 22.954 25.602 1.00 0.00 C ATOM 306 O VAL A 22 32.666 22.615 26.787 1.00 0.00 O ATOM 307 CB VAL A 22 32.059 20.981 24.172 1.00 0.00 C ATOM 308 CG1 VAL A 22 30.790 21.708 23.703 1.00 0.00 C ATOM 309 CG2 VAL A 22 32.516 20.040 23.055 1.00 0.00 C ATOM 0 H VAL A 22 34.252 20.283 25.224 1.00 0.00 H new ATOM 0 HA VAL A 22 33.453 22.517 23.639 1.00 0.00 H new ATOM 0 HB VAL A 22 31.829 20.416 25.075 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.022 20.976 23.453 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.427 22.357 24.500 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.019 22.308 22.822 1.00 0.00 H new ATOM 0 HG21 VAL A 22 31.709 19.351 22.807 1.00 0.00 H new ATOM 0 HG22 VAL A 22 32.779 20.623 22.173 1.00 0.00 H new ATOM 0 HG23 VAL A 22 33.386 19.475 23.389 1.00 0.00 H new ATOM 319 N VAL A 23 32.279 24.152 25.187 1.00 0.00 N ATOM 320 CA VAL A 23 31.832 25.239 26.074 1.00 0.00 C ATOM 321 C VAL A 23 30.488 25.831 25.633 1.00 0.00 C ATOM 322 O VAL A 23 30.156 25.856 24.447 1.00 0.00 O ATOM 323 CB VAL A 23 32.915 26.329 26.217 1.00 0.00 C ATOM 324 CG1 VAL A 23 34.156 25.795 26.940 1.00 0.00 C ATOM 325 CG2 VAL A 23 33.352 26.947 24.884 1.00 0.00 C ATOM 0 H VAL A 23 32.242 24.404 24.199 1.00 0.00 H new ATOM 0 HA VAL A 23 31.673 24.801 27.059 1.00 0.00 H new ATOM 0 HB VAL A 23 32.442 27.114 26.807 1.00 0.00 H new ATOM 0 HG11 VAL A 23 34.898 26.589 27.023 1.00 0.00 H new ATOM 0 HG12 VAL A 23 33.877 25.453 27.937 1.00 0.00 H new ATOM 0 HG13 VAL A 23 34.576 24.963 26.375 1.00 0.00 H new ATOM 0 HG21 VAL A 23 34.115 27.704 25.067 1.00 0.00 H new ATOM 0 HG22 VAL A 23 33.760 26.169 24.239 1.00 0.00 H new ATOM 0 HG23 VAL A 23 32.492 27.408 24.397 1.00 0.00 H new ATOM 335 N CYS A 24 29.701 26.319 26.597 1.00 0.00 N ATOM 336 CA CYS A 24 28.424 26.985 26.339 1.00 0.00 C ATOM 337 C CYS A 24 28.665 28.419 25.822 1.00 0.00 C ATOM 338 O CYS A 24 29.316 29.233 26.489 1.00 0.00 O ATOM 339 CB CYS A 24 27.559 26.937 27.607 1.00 0.00 C ATOM 340 SG CYS A 24 25.917 27.699 27.458 1.00 0.00 S ATOM 0 H CYS A 24 29.937 26.261 27.588 1.00 0.00 H new ATOM 0 HA CYS A 24 27.876 26.464 25.554 1.00 0.00 H new ATOM 0 HB2 CYS A 24 27.432 25.895 27.901 1.00 0.00 H new ATOM 0 HB3 CYS A 24 28.099 27.432 28.414 1.00 0.00 H new ATOM 345 N TYR A 25 28.158 28.715 24.624 1.00 0.00 N ATOM 346 CA TYR A 25 28.411 29.940 23.860 1.00 0.00 C ATOM 347 C TYR A 25 27.140 30.800 23.761 1.00 0.00 C ATOM 348 O TYR A 25 26.233 30.533 22.964 1.00 0.00 O ATOM 349 CB TYR A 25 28.985 29.522 22.495 1.00 0.00 C ATOM 350 CG TYR A 25 29.279 30.633 21.503 1.00 0.00 C ATOM 351 CD1 TYR A 25 30.240 31.624 21.796 1.00 0.00 C ATOM 352 CD2 TYR A 25 28.636 30.629 20.250 1.00 0.00 C ATOM 353 CE1 TYR A 25 30.576 32.591 20.827 1.00 0.00 C ATOM 354 CE2 TYR A 25 28.970 31.593 19.281 1.00 0.00 C ATOM 355 CZ TYR A 25 29.952 32.566 19.559 1.00 0.00 C ATOM 356 OH TYR A 25 30.325 33.443 18.593 1.00 0.00 O ATOM 0 H TYR A 25 27.529 28.077 24.136 1.00 0.00 H new ATOM 0 HA TYR A 25 29.139 30.578 24.361 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.909 28.971 22.670 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.284 28.829 22.030 1.00 0.00 H new ATOM 0 HD1 TYR A 25 30.719 31.642 22.764 1.00 0.00 H new ATOM 0 HD2 TYR A 25 27.885 29.884 20.032 1.00 0.00 H new ATOM 0 HE1 TYR A 25 31.310 33.350 21.053 1.00 0.00 H new ATOM 0 HE2 TYR A 25 28.473 31.588 18.322 1.00 0.00 H new ATOM 0 HH TYR A 25 29.794 33.285 17.785 1.00 0.00 H new ATOM 366 N CYS A 26 27.055 31.809 24.632 1.00 0.00 N ATOM 367 CA CYS A 26 25.960 32.773 24.694 1.00 0.00 C ATOM 368 C CYS A 26 26.207 33.979 23.780 1.00 0.00 C ATOM 369 O CYS A 26 27.263 34.607 23.864 1.00 0.00 O ATOM 370 CB CYS A 26 25.786 33.253 26.137 1.00 0.00 C ATOM 371 SG CYS A 26 25.381 31.978 27.355 1.00 0.00 S ATOM 0 H CYS A 26 27.773 31.981 25.336 1.00 0.00 H new ATOM 0 HA CYS A 26 25.055 32.274 24.349 1.00 0.00 H new ATOM 0 HB2 CYS A 26 26.707 33.745 26.449 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.000 34.008 26.155 1.00 0.00 H new ATOM 376 N HIS A 27 25.227 34.346 22.948 1.00 0.00 N ATOM 377 CA HIS A 27 25.244 35.611 22.187 1.00 0.00 C ATOM 378 C HIS A 27 23.869 36.114 21.713 1.00 0.00 C ATOM 379 O HIS A 27 23.789 37.250 21.243 1.00 0.00 O ATOM 380 CB HIS A 27 26.246 35.539 21.019 1.00 0.00 C ATOM 381 CG HIS A 27 25.834 34.657 19.875 1.00 0.00 C ATOM 382 ND1 HIS A 27 25.324 35.113 18.652 1.00 0.00 N ATOM 383 CD2 HIS A 27 25.897 33.293 19.860 1.00 0.00 C ATOM 384 CE1 HIS A 27 25.097 34.002 17.923 1.00 0.00 C ATOM 385 NE2 HIS A 27 25.419 32.899 18.632 1.00 0.00 N ATOM 0 H HIS A 27 24.397 33.778 22.779 1.00 0.00 H new ATOM 0 HA HIS A 27 25.576 36.362 22.904 1.00 0.00 H new ATOM 0 HB2 HIS A 27 26.409 36.547 20.639 1.00 0.00 H new ATOM 0 HB3 HIS A 27 27.203 35.185 21.403 1.00 0.00 H new ATOM 0 HD2 HIS A 27 26.251 32.652 20.654 1.00 0.00 H new ATOM 0 HE1 HIS A 27 24.712 33.995 16.914 1.00 0.00 H new ATOM 0 HE2 HIS A 27 25.324 31.936 18.311 1.00 0.00 H new ATOM 393 N THR A 28 22.797 35.322 21.841 1.00 0.00 N ATOM 394 CA THR A 28 21.401 35.712 21.541 1.00 0.00 C ATOM 395 C THR A 28 21.218 36.375 20.154 1.00 0.00 C ATOM 396 O THR A 28 21.055 37.595 20.070 1.00 0.00 O ATOM 397 CB THR A 28 20.816 36.603 22.662 1.00 0.00 C ATOM 398 OG1 THR A 28 21.117 36.091 23.944 1.00 0.00 O ATOM 399 CG2 THR A 28 19.289 36.649 22.573 1.00 0.00 C ATOM 0 H THR A 28 22.873 34.358 22.167 1.00 0.00 H new ATOM 0 HA THR A 28 20.838 34.779 21.501 1.00 0.00 H new ATOM 0 HB THR A 28 21.258 37.590 22.527 1.00 0.00 H new ATOM 0 HG1 THR A 28 21.185 36.830 24.584 1.00 0.00 H new ATOM 0 HG21 THR A 28 18.897 37.281 23.370 1.00 0.00 H new ATOM 0 HG22 THR A 28 18.993 37.058 21.607 1.00 0.00 H new ATOM 0 HG23 THR A 28 18.888 35.641 22.678 1.00 0.00 H new ATOM 407 N PRO A 29 21.260 35.619 19.038 1.00 0.00 N ATOM 408 CA PRO A 29 21.142 36.196 17.695 1.00 0.00 C ATOM 409 C PRO A 29 19.715 36.667 17.354 1.00 0.00 C ATOM 410 O PRO A 29 19.556 37.738 16.762 1.00 0.00 O ATOM 411 CB PRO A 29 21.633 35.097 16.747 1.00 0.00 C ATOM 412 CG PRO A 29 21.337 33.799 17.501 1.00 0.00 C ATOM 413 CD PRO A 29 21.526 34.189 18.968 1.00 0.00 C ATOM 0 HA PRO A 29 21.736 37.106 17.609 1.00 0.00 H new ATOM 0 HB2 PRO A 29 21.110 35.131 15.791 1.00 0.00 H new ATOM 0 HB3 PRO A 29 22.697 35.201 16.533 1.00 0.00 H new ATOM 0 HG2 PRO A 29 20.325 33.444 17.307 1.00 0.00 H new ATOM 0 HG3 PRO A 29 22.017 33.000 17.207 1.00 0.00 H new ATOM 0 HD2 PRO A 29 20.844 33.633 19.611 1.00 0.00 H new ATOM 0 HD3 PRO A 29 22.538 33.963 19.305 1.00 0.00 H new ATOM 421 N TRP A 30 18.684 35.894 17.731 1.00 0.00 N ATOM 422 CA TRP A 30 17.273 36.160 17.395 1.00 0.00 C ATOM 423 C TRP A 30 16.266 35.773 18.495 1.00 0.00 C ATOM 424 O TRP A 30 15.167 36.332 18.534 1.00 0.00 O ATOM 425 CB TRP A 30 16.920 35.431 16.091 1.00 0.00 C ATOM 426 CG TRP A 30 17.702 35.839 14.881 1.00 0.00 C ATOM 427 CD1 TRP A 30 18.657 35.097 14.277 1.00 0.00 C ATOM 428 CD2 TRP A 30 17.613 37.078 14.115 1.00 0.00 C ATOM 429 NE1 TRP A 30 19.184 35.801 13.211 1.00 0.00 N ATOM 430 CE2 TRP A 30 18.580 37.028 13.064 1.00 0.00 C ATOM 431 CE3 TRP A 30 16.801 38.231 14.182 1.00 0.00 C ATOM 432 CZ2 TRP A 30 18.739 38.073 12.142 1.00 0.00 C ATOM 433 CZ3 TRP A 30 16.952 39.285 13.257 1.00 0.00 C ATOM 434 CH2 TRP A 30 17.921 39.211 12.244 1.00 0.00 C ATOM 0 H TRP A 30 18.809 35.049 18.289 1.00 0.00 H new ATOM 0 HA TRP A 30 17.186 37.241 17.285 1.00 0.00 H new ATOM 0 HB2 TRP A 30 17.060 34.361 16.246 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.861 35.588 15.885 1.00 0.00 H new ATOM 0 HD1 TRP A 30 18.961 34.106 14.581 1.00 0.00 H new ATOM 0 HE1 TRP A 30 19.929 35.453 12.607 1.00 0.00 H new ATOM 0 HE3 TRP A 30 16.051 38.307 14.955 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 19.482 38.004 11.362 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 16.317 40.156 13.329 1.00 0.00 H new ATOM 0 HH2 TRP A 30 18.037 40.026 11.545 1.00 0.00 H new ATOM 445 N GLY A 31 16.607 34.840 19.387 1.00 0.00 N ATOM 446 CA GLY A 31 15.756 34.459 20.519 1.00 0.00 C ATOM 447 C GLY A 31 16.451 33.546 21.530 1.00 0.00 C ATOM 448 O GLY A 31 16.511 33.888 22.711 1.00 0.00 O ATOM 0 H GLY A 31 17.486 34.324 19.345 1.00 0.00 H new ATOM 0 HA2 GLY A 31 15.419 35.362 21.029 1.00 0.00 H new ATOM 0 HA3 GLY A 31 14.866 33.956 20.140 1.00 0.00 H new ATOM 452 N THR A 32 17.005 32.414 21.082 1.00 0.00 N ATOM 453 CA THR A 32 17.690 31.435 21.948 1.00 0.00 C ATOM 454 C THR A 32 19.055 31.981 22.383 1.00 0.00 C ATOM 455 O THR A 32 19.910 32.279 21.545 1.00 0.00 O ATOM 456 CB THR A 32 17.851 30.081 21.237 1.00 0.00 C ATOM 457 OG1 THR A 32 16.638 29.684 20.621 1.00 0.00 O ATOM 458 CG2 THR A 32 18.267 28.963 22.192 1.00 0.00 C ATOM 0 H THR A 32 16.993 32.145 20.098 1.00 0.00 H new ATOM 0 HA THR A 32 17.076 31.274 22.834 1.00 0.00 H new ATOM 0 HB THR A 32 18.635 30.230 20.494 1.00 0.00 H new ATOM 0 HG1 THR A 32 16.765 28.821 20.174 1.00 0.00 H new ATOM 0 HG21 THR A 32 18.366 28.029 21.638 1.00 0.00 H new ATOM 0 HG22 THR A 32 19.222 29.215 22.653 1.00 0.00 H new ATOM 0 HG23 THR A 32 17.510 28.846 22.967 1.00 0.00 H new ATOM 466 N ASN A 33 19.272 32.122 23.692 1.00 0.00 N ATOM 467 CA ASN A 33 20.412 32.853 24.253 1.00 0.00 C ATOM 468 C ASN A 33 21.780 32.167 24.068 1.00 0.00 C ATOM 469 O ASN A 33 22.744 32.841 23.688 1.00 0.00 O ATOM 470 CB ASN A 33 20.130 33.175 25.738 1.00 0.00 C ATOM 471 CG ASN A 33 18.881 34.012 25.984 1.00 0.00 C ATOM 472 OD1 ASN A 33 17.893 33.576 26.564 1.00 0.00 O ATOM 473 ND2 ASN A 33 18.879 35.249 25.551 1.00 0.00 N ATOM 0 H ASN A 33 18.654 31.728 24.401 1.00 0.00 H new ATOM 0 HA ASN A 33 20.503 33.775 23.679 1.00 0.00 H new ATOM 0 HB2 ASN A 33 20.036 32.238 26.287 1.00 0.00 H new ATOM 0 HB3 ASN A 33 20.990 33.702 26.151 1.00 0.00 H new ATOM 0 HD21 ASN A 33 18.060 35.839 25.698 1.00 0.00 H new ATOM 0 HD22 ASN A 33 19.696 35.621 25.067 1.00 0.00 H new ATOM 480 N CYS A 34 21.874 30.851 24.321 1.00 0.00 N ATOM 481 CA CYS A 34 23.146 30.116 24.415 1.00 0.00 C ATOM 482 C CYS A 34 23.082 28.683 23.857 1.00 0.00 C ATOM 483 O CYS A 34 22.104 27.975 24.102 1.00 0.00 O ATOM 484 CB CYS A 34 23.576 30.023 25.889 1.00 0.00 C ATOM 485 SG CYS A 34 23.450 31.506 26.933 1.00 0.00 S ATOM 0 H CYS A 34 21.056 30.259 24.468 1.00 0.00 H new ATOM 0 HA CYS A 34 23.859 30.676 23.810 1.00 0.00 H new ATOM 0 HB2 CYS A 34 22.982 29.238 26.357 1.00 0.00 H new ATOM 0 HB3 CYS A 34 24.614 29.692 25.910 1.00 0.00 H new ATOM 490 N ARG A 35 24.151 28.221 23.186 1.00 0.00 N ATOM 491 CA ARG A 35 24.283 26.863 22.602 1.00 0.00 C ATOM 492 C ARG A 35 25.691 26.287 22.804 1.00 0.00 C ATOM 493 O ARG A 35 26.662 27.040 22.829 1.00 0.00 O ATOM 494 CB ARG A 35 23.909 26.891 21.101 1.00 0.00 C ATOM 495 CG ARG A 35 22.454 27.329 20.838 1.00 0.00 C ATOM 496 CD ARG A 35 22.111 27.462 19.351 1.00 0.00 C ATOM 497 NE ARG A 35 22.092 26.163 18.657 1.00 0.00 N ATOM 498 CZ ARG A 35 21.441 25.858 17.552 1.00 0.00 C ATOM 499 NH1 ARG A 35 20.766 26.729 16.860 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 21.461 24.627 17.140 1.00 0.00 N ATOM 0 H ARG A 35 24.978 28.797 23.027 1.00 0.00 H new ATOM 0 HA ARG A 35 23.591 26.205 23.127 1.00 0.00 H new ATOM 0 HB2 ARG A 35 24.584 27.569 20.579 1.00 0.00 H new ATOM 0 HB3 ARG A 35 24.064 25.899 20.678 1.00 0.00 H new ATOM 0 HG2 ARG A 35 21.778 26.606 21.295 1.00 0.00 H new ATOM 0 HG3 ARG A 35 22.277 28.286 21.330 1.00 0.00 H new ATOM 0 HD2 ARG A 35 21.137 27.939 19.248 1.00 0.00 H new ATOM 0 HD3 ARG A 35 22.839 28.116 18.871 1.00 0.00 H new ATOM 0 HE ARG A 35 22.644 25.416 19.078 1.00 0.00 H new ATOM 0 HH11 ARG A 35 20.723 27.701 17.166 1.00 0.00 H new ATOM 0 HH12 ARG A 35 20.280 26.440 16.011 1.00 0.00 H new ATOM 0 HH21 ARG A 35 21.973 23.921 17.669 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.965 24.366 16.288 1.00 0.00 H new ATOM 514 N CYS A 36 25.832 24.964 22.910 1.00 0.00 N ATOM 515 CA CYS A 36 27.120 24.253 23.020 1.00 0.00 C ATOM 516 C CYS A 36 27.881 24.165 21.674 1.00 0.00 C ATOM 517 O CYS A 36 28.214 23.075 21.221 1.00 0.00 O ATOM 518 CB CYS A 36 26.884 22.856 23.631 1.00 0.00 C ATOM 519 SG CYS A 36 26.228 22.840 25.323 1.00 0.00 S ATOM 0 H CYS A 36 25.031 24.333 22.923 1.00 0.00 H new ATOM 0 HA CYS A 36 27.765 24.832 23.681 1.00 0.00 H new ATOM 0 HB2 CYS A 36 26.194 22.310 22.988 1.00 0.00 H new ATOM 0 HB3 CYS A 36 27.828 22.311 23.621 1.00 0.00 H new ATOM 524 N ASP A 37 28.076 25.290 20.978 1.00 0.00 N ATOM 525 CA ASP A 37 28.586 25.366 19.588 1.00 0.00 C ATOM 526 C ASP A 37 30.025 25.922 19.497 1.00 0.00 C ATOM 527 O ASP A 37 30.361 26.638 18.547 1.00 0.00 O ATOM 528 CB ASP A 37 27.590 26.187 18.738 1.00 0.00 C ATOM 529 CG ASP A 37 27.824 26.132 17.218 1.00 0.00 C ATOM 530 OD1 ASP A 37 27.532 27.137 16.525 1.00 0.00 O ATOM 531 OD2 ASP A 37 28.283 25.099 16.682 1.00 0.00 O1- ATOM 0 H ASP A 37 27.879 26.210 21.373 1.00 0.00 H new ATOM 0 HA ASP A 37 28.655 24.353 19.191 1.00 0.00 H new ATOM 0 HB2 ASP A 37 26.581 25.833 18.947 1.00 0.00 H new ATOM 0 HB3 ASP A 37 27.635 27.228 19.059 1.00 0.00 H new ATOM 536 N ARG A 38 30.879 25.688 20.505 1.00 0.00 N ATOM 537 CA ARG A 38 32.237 26.260 20.574 1.00 0.00 C ATOM 538 C ARG A 38 33.198 25.403 21.406 1.00 0.00 C ATOM 539 O ARG A 38 32.765 24.743 22.350 1.00 0.00 O ATOM 540 CB ARG A 38 32.130 27.712 21.085 1.00 0.00 C ATOM 541 CG ARG A 38 33.401 28.526 20.812 1.00 0.00 C ATOM 542 CD ARG A 38 33.189 30.024 21.031 1.00 0.00 C ATOM 543 NE ARG A 38 34.453 30.732 20.767 1.00 0.00 N ATOM 544 CZ ARG A 38 34.687 31.714 19.917 1.00 0.00 C ATOM 545 NH1 ARG A 38 33.750 32.395 19.322 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 35.922 32.015 19.644 1.00 0.00 N ATOM 0 H ARG A 38 30.648 25.093 21.301 1.00 0.00 H new ATOM 0 HA ARG A 38 32.675 26.267 19.576 1.00 0.00 H new ATOM 0 HB2 ARG A 38 31.280 28.200 20.608 1.00 0.00 H new ATOM 0 HB3 ARG A 38 31.931 27.703 22.157 1.00 0.00 H new ATOM 0 HG2 ARG A 38 34.201 28.175 21.464 1.00 0.00 H new ATOM 0 HG3 ARG A 38 33.727 28.354 19.786 1.00 0.00 H new ATOM 0 HD2 ARG A 38 32.405 30.394 20.370 1.00 0.00 H new ATOM 0 HD3 ARG A 38 32.859 30.212 22.053 1.00 0.00 H new ATOM 0 HE ARG A 38 35.256 30.422 21.315 1.00 0.00 H new ATOM 0 HH11 ARG A 38 32.770 32.180 19.504 1.00 0.00 H new ATOM 0 HH12 ARG A 38 33.996 33.144 18.674 1.00 0.00 H new ATOM 0 HH21 ARG A 38 36.682 31.496 20.083 1.00 0.00 H new ATOM 0 HH22 ARG A 38 36.130 32.770 18.990 1.00 0.00 H new ATOM 560 N THR A 39 34.489 25.427 21.061 1.00 0.00 N ATOM 561 CA THR A 39 35.581 24.799 21.837 1.00 0.00 C ATOM 562 C THR A 39 36.384 25.832 22.643 1.00 0.00 C ATOM 563 O THR A 39 36.565 26.975 22.212 1.00 0.00 O ATOM 564 CB THR A 39 36.488 23.959 20.921 1.00 0.00 C ATOM 565 OG1 THR A 39 35.729 22.914 20.357 1.00 0.00 O ATOM 566 CG2 THR A 39 37.661 23.275 21.624 1.00 0.00 C ATOM 0 H THR A 39 34.819 25.893 20.216 1.00 0.00 H new ATOM 0 HA THR A 39 35.125 24.127 22.564 1.00 0.00 H new ATOM 0 HB THR A 39 36.887 24.670 20.197 1.00 0.00 H new ATOM 0 HG1 THR A 39 36.300 22.375 19.770 1.00 0.00 H new ATOM 0 HG21 THR A 39 38.241 22.708 20.896 1.00 0.00 H new ATOM 0 HG22 THR A 39 38.298 24.029 22.087 1.00 0.00 H new ATOM 0 HG23 THR A 39 37.282 22.600 22.391 1.00 0.00 H new ATOM 574 N ARG A 40 36.878 25.432 23.821 1.00 0.00 N ATOM 575 CA ARG A 40 37.667 26.243 24.764 1.00 0.00 C ATOM 576 C ARG A 40 38.958 26.798 24.135 1.00 0.00 C ATOM 577 O ARG A 40 39.659 26.097 23.400 1.00 0.00 O ATOM 578 CB ARG A 40 37.948 25.378 26.012 1.00 0.00 C ATOM 579 CG ARG A 40 38.360 26.150 27.279 1.00 0.00 C ATOM 580 CD ARG A 40 38.507 25.145 28.432 1.00 0.00 C ATOM 581 NE ARG A 40 38.942 25.757 29.702 1.00 0.00 N ATOM 582 CZ ARG A 40 39.252 25.094 30.804 1.00 0.00 C ATOM 583 NH1 ARG A 40 39.176 23.799 30.894 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 39.659 25.738 31.852 1.00 0.00 N ATOM 0 H ARG A 40 36.731 24.482 24.163 1.00 0.00 H new ATOM 0 HA ARG A 40 37.096 27.127 25.047 1.00 0.00 H new ATOM 0 HB2 ARG A 40 37.054 24.797 26.237 1.00 0.00 H new ATOM 0 HB3 ARG A 40 38.738 24.667 25.769 1.00 0.00 H new ATOM 0 HG2 ARG A 40 39.299 26.677 27.113 1.00 0.00 H new ATOM 0 HG3 ARG A 40 37.611 26.903 27.525 1.00 0.00 H new ATOM 0 HD2 ARG A 40 37.552 24.644 28.589 1.00 0.00 H new ATOM 0 HD3 ARG A 40 39.226 24.378 28.144 1.00 0.00 H new ATOM 0 HE ARG A 40 39.009 26.774 29.733 1.00 0.00 H new ATOM 0 HH11 ARG A 40 38.866 23.249 30.093 1.00 0.00 H new ATOM 0 HH12 ARG A 40 39.426 23.333 31.766 1.00 0.00 H new ATOM 0 HH21 ARG A 40 39.740 26.754 31.826 1.00 0.00 H new ATOM 0 HH22 ARG A 40 39.898 25.229 32.703 1.00 0.00 H new ATOM 598 N LEU A 41 39.296 28.046 24.474 1.00 0.00 N ATOM 599 CA LEU A 41 40.475 28.766 23.955 1.00 0.00 C ATOM 600 C LEU A 41 41.821 28.087 24.297 1.00 0.00 C ATOM 601 O LEU A 41 42.776 28.150 23.515 1.00 0.00 O ATOM 602 CB LEU A 41 40.408 30.208 24.500 1.00 0.00 C ATOM 603 CG LEU A 41 41.510 31.166 24.003 1.00 0.00 C ATOM 604 CD1 LEU A 41 41.447 31.374 22.489 1.00 0.00 C ATOM 605 CD2 LEU A 41 41.346 32.529 24.678 1.00 0.00 C ATOM 0 H LEU A 41 38.748 28.601 25.132 1.00 0.00 H new ATOM 0 HA LEU A 41 40.442 28.757 22.866 1.00 0.00 H new ATOM 0 HB2 LEU A 41 39.439 30.631 24.236 1.00 0.00 H new ATOM 0 HB3 LEU A 41 40.452 30.167 25.588 1.00 0.00 H new ATOM 0 HG LEU A 41 42.470 30.715 24.255 1.00 0.00 H new ATOM 0 HD11 LEU A 41 42.241 32.055 22.182 1.00 0.00 H new ATOM 0 HD12 LEU A 41 41.575 30.416 21.985 1.00 0.00 H new ATOM 0 HD13 LEU A 41 40.480 31.799 22.220 1.00 0.00 H new ATOM 0 HD21 LEU A 41 42.125 33.205 24.326 1.00 0.00 H new ATOM 0 HD22 LEU A 41 40.368 32.942 24.431 1.00 0.00 H new ATOM 0 HD23 LEU A 41 41.428 32.412 25.759 1.00 0.00 H new ATOM 617 N PHE A 42 41.873 27.385 25.431 1.00 0.00 N ATOM 618 CA PHE A 42 42.986 26.538 25.869 1.00 0.00 C ATOM 619 C PHE A 42 42.444 25.157 26.264 1.00 0.00 C ATOM 620 O PHE A 42 41.565 25.058 27.124 1.00 0.00 O ATOM 621 CB PHE A 42 43.731 27.207 27.033 1.00 0.00 C ATOM 622 CG PHE A 42 44.327 28.566 26.714 1.00 0.00 C ATOM 623 CD1 PHE A 42 45.575 28.656 26.064 1.00 0.00 C ATOM 624 CD2 PHE A 42 43.645 29.743 27.077 1.00 0.00 C ATOM 625 CE1 PHE A 42 46.138 29.914 25.788 1.00 0.00 C ATOM 626 CE2 PHE A 42 44.211 31.002 26.803 1.00 0.00 C ATOM 627 CZ PHE A 42 45.457 31.087 26.159 1.00 0.00 C ATOM 0 H PHE A 42 41.104 27.392 26.101 1.00 0.00 H new ATOM 0 HA PHE A 42 43.699 26.408 25.055 1.00 0.00 H new ATOM 0 HB2 PHE A 42 43.042 27.316 27.871 1.00 0.00 H new ATOM 0 HB3 PHE A 42 44.531 26.544 27.362 1.00 0.00 H new ATOM 0 HD1 PHE A 42 46.099 27.756 25.778 1.00 0.00 H new ATOM 0 HD2 PHE A 42 42.685 29.679 27.567 1.00 0.00 H new ATOM 0 HE1 PHE A 42 47.094 29.980 25.291 1.00 0.00 H new ATOM 0 HE2 PHE A 42 43.688 31.903 27.088 1.00 0.00 H new ATOM 0 HZ PHE A 42 45.892 32.053 25.949 1.00 0.00 H new ATOM 637 N CYS A 43 42.948 24.093 25.640 1.00 0.00 N ATOM 638 CA CYS A 43 42.402 22.735 25.746 1.00 0.00 C ATOM 639 C CYS A 43 43.504 21.684 25.958 1.00 0.00 C ATOM 640 O CYS A 43 44.607 21.825 25.428 1.00 0.00 O ATOM 641 CB CYS A 43 41.582 22.451 24.476 1.00 0.00 C ATOM 642 SG CYS A 43 40.959 20.756 24.284 1.00 0.00 S ATOM 0 H CYS A 43 43.765 24.149 25.033 1.00 0.00 H new ATOM 0 HA CYS A 43 41.760 22.669 26.624 1.00 0.00 H new ATOM 0 HB2 CYS A 43 40.731 23.132 24.458 1.00 0.00 H new ATOM 0 HB3 CYS A 43 42.199 22.689 23.610 1.00 0.00 H new ATOM 647 N THR A 44 43.184 20.621 26.702 1.00 0.00 N ATOM 648 CA THR A 44 43.993 19.401 26.848 1.00 0.00 C ATOM 649 C THR A 44 43.059 18.182 26.896 1.00 0.00 C ATOM 650 O THR A 44 42.186 18.100 27.762 1.00 0.00 O ATOM 651 CB THR A 44 44.896 19.475 28.097 1.00 0.00 C ATOM 652 OG1 THR A 44 45.873 20.487 27.954 1.00 0.00 O ATOM 653 CG2 THR A 44 45.678 18.189 28.365 1.00 0.00 C ATOM 0 H THR A 44 42.320 20.583 27.242 1.00 0.00 H new ATOM 0 HA THR A 44 44.657 19.304 25.989 1.00 0.00 H new ATOM 0 HB THR A 44 44.206 19.669 28.919 1.00 0.00 H new ATOM 0 HG1 THR A 44 46.433 20.517 28.758 1.00 0.00 H new ATOM 0 HG21 THR A 44 46.290 18.315 29.258 1.00 0.00 H new ATOM 0 HG22 THR A 44 44.981 17.364 28.516 1.00 0.00 H new ATOM 0 HG23 THR A 44 46.320 17.969 27.512 1.00 0.00 H new ATOM 661 N GLU A 45 43.243 17.217 25.992 1.00 0.00 N ATOM 662 CA GLU A 45 42.494 15.947 25.954 1.00 0.00 C ATOM 663 C GLU A 45 43.374 14.785 25.464 1.00 0.00 C ATOM 664 O GLU A 45 43.622 13.853 26.229 1.00 0.00 O ATOM 665 CB GLU A 45 41.199 16.085 25.122 1.00 0.00 C ATOM 666 CG GLU A 45 40.404 14.765 25.051 1.00 0.00 C ATOM 667 CD GLU A 45 39.124 14.837 24.206 1.00 0.00 C ATOM 668 OE1 GLU A 45 38.186 14.052 24.490 1.00 0.00 O ATOM 669 OE2 GLU A 45 39.039 15.626 23.234 1.00 0.00 O1- ATOM 0 H GLU A 45 43.933 17.294 25.245 1.00 0.00 H new ATOM 0 HA GLU A 45 42.197 15.708 26.975 1.00 0.00 H new ATOM 0 HB2 GLU A 45 40.571 16.862 25.558 1.00 0.00 H new ATOM 0 HB3 GLU A 45 41.451 16.409 24.112 1.00 0.00 H new ATOM 0 HG2 GLU A 45 41.050 13.988 24.643 1.00 0.00 H new ATOM 0 HG3 GLU A 45 40.139 14.460 26.063 1.00 0.00 H new ATOM 676 N ASP A 46 43.874 14.846 24.222 1.00 0.00 N ATOM 677 CA ASP A 46 44.616 13.760 23.546 1.00 0.00 C ATOM 678 C ASP A 46 46.147 13.923 23.566 1.00 0.00 C ATOM 679 O ASP A 46 46.806 13.319 24.445 1.00 0.00 O ATOM 680 CB ASP A 46 44.067 13.604 22.107 1.00 0.00 C ATOM 681 CG ASP A 46 44.737 12.478 21.304 1.00 0.00 C ATOM 682 OD1 ASP A 46 45.004 11.395 21.881 1.00 0.00 O ATOM 683 OD2 ASP A 46 44.989 12.671 20.088 1.00 0.00 O1- ATOM 684 OXT ASP A 46 46.702 14.627 22.692 1.00 0.00 O1- ATOM 0 H ASP A 46 43.773 15.676 23.638 1.00 0.00 H new ATOM 0 HA ASP A 46 44.445 12.846 24.114 1.00 0.00 H new ATOM 0 HB2 ASP A 46 42.995 13.414 22.156 1.00 0.00 H new ATOM 0 HB3 ASP A 46 44.199 14.546 21.574 1.00 0.00 H new TER 689 ASP A 46