USER MOD reduce.3.24.130724 H: found=0, std=0, add=332, rem=0, adj=10 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 130:sc= 1.72 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.281 K(o=1.4,f=0.15) USER MOD Set 2.1: A 11 GLN : amide:sc= 1.46 K(o=2,f=-4.6!) USER MOD Set 2.2: A 12 THR OG1 : rot 180:sc= 0.517 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -105:sc= 0.916 (180deg=0.699) USER MOD Single : A 7 ASN : amide:sc= 0.864 K(o=0.86,f=-0.034) USER MOD Single : A 8 HIS : no HD1:sc= -0.139 X(o=-0.14,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 150:sc= 0.286 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0209 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 : no HD1:sc= 0.21 K(o=0.21,f=-1.5!) 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 20.128 13.117 34.759 1.00 0.00 N ATOM 2 CA GLY A 1 20.956 14.317 34.575 1.00 0.00 C ATOM 3 C GLY A 1 21.675 14.232 33.249 1.00 0.00 C ATOM 4 O GLY A 1 21.037 13.999 32.221 1.00 0.00 O ATOM 0 H1 GLY A 1 19.632 13.174 35.671 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.431 13.055 33.990 1.00 0.00 H new ATOM 0 H3 GLY A 1 20.734 12.272 34.746 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.333 15.211 34.607 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.677 14.403 35.388 1.00 0.00 H new ATOM 10 N GLY A 2 23.001 14.368 33.272 1.00 0.00 N ATOM 11 CA GLY A 2 23.870 14.235 32.098 1.00 0.00 C ATOM 12 C GLY A 2 24.091 15.544 31.332 1.00 0.00 C ATOM 13 O GLY A 2 23.162 16.322 31.112 1.00 0.00 O ATOM 0 H GLY A 2 23.515 14.579 34.127 1.00 0.00 H new ATOM 0 HA2 GLY A 2 24.837 13.846 32.417 1.00 0.00 H new ATOM 0 HA3 GLY A 2 23.438 13.499 31.421 1.00 0.00 H new ATOM 17 N CYS A 3 25.331 15.770 30.900 1.00 0.00 N ATOM 18 CA CYS A 3 25.746 16.931 30.106 1.00 0.00 C ATOM 19 C CYS A 3 25.042 17.026 28.728 1.00 0.00 C ATOM 20 O CYS A 3 24.558 16.024 28.184 1.00 0.00 O ATOM 21 CB CYS A 3 27.272 16.859 29.973 1.00 0.00 C ATOM 22 SG CYS A 3 27.897 15.337 29.198 1.00 0.00 S ATOM 0 H CYS A 3 26.101 15.131 31.098 1.00 0.00 H new ATOM 0 HA CYS A 3 25.443 17.845 30.616 1.00 0.00 H new ATOM 0 HB2 CYS A 3 27.613 17.714 29.389 1.00 0.00 H new ATOM 0 HB3 CYS A 3 27.714 16.953 30.965 1.00 0.00 H new ATOM 27 N ILE A 4 25.001 18.237 28.157 1.00 0.00 N ATOM 28 CA ILE A 4 24.379 18.542 26.852 1.00 0.00 C ATOM 29 C ILE A 4 25.299 18.141 25.682 1.00 0.00 C ATOM 30 O ILE A 4 26.510 18.354 25.761 1.00 0.00 O ATOM 31 CB ILE A 4 23.992 20.042 26.778 1.00 0.00 C ATOM 32 CG1 ILE A 4 23.183 20.540 27.999 1.00 0.00 C ATOM 33 CG2 ILE A 4 23.225 20.357 25.483 1.00 0.00 C ATOM 34 CD1 ILE A 4 21.871 19.796 28.271 1.00 0.00 C ATOM 0 H ILE A 4 25.411 19.059 28.600 1.00 0.00 H new ATOM 0 HA ILE A 4 23.469 17.949 26.761 1.00 0.00 H new ATOM 0 HB ILE A 4 24.939 20.582 26.784 1.00 0.00 H new ATOM 0 HG12 ILE A 4 23.813 20.465 28.885 1.00 0.00 H new ATOM 0 HG13 ILE A 4 22.958 21.597 27.857 1.00 0.00 H new ATOM 0 HG21 ILE A 4 22.968 21.416 25.461 1.00 0.00 H new ATOM 0 HG22 ILE A 4 23.850 20.117 24.623 1.00 0.00 H new ATOM 0 HG23 ILE A 4 22.313 19.761 25.446 1.00 0.00 H new ATOM 0 HD11 ILE A 4 21.385 20.225 29.147 1.00 0.00 H new ATOM 0 HD12 ILE A 4 21.213 19.892 27.407 1.00 0.00 H new ATOM 0 HD13 ILE A 4 22.081 18.742 28.452 1.00 0.00 H new ATOM 46 N LYS A 5 24.749 17.555 24.607 1.00 0.00 N ATOM 47 CA LYS A 5 25.523 17.016 23.463 1.00 0.00 C ATOM 48 C LYS A 5 25.837 18.060 22.381 1.00 0.00 C ATOM 49 O LYS A 5 25.144 19.069 22.256 1.00 0.00 O ATOM 50 CB LYS A 5 24.824 15.792 22.831 1.00 0.00 C ATOM 51 CG LYS A 5 24.211 14.764 23.801 1.00 0.00 C ATOM 52 CD LYS A 5 25.177 14.298 24.896 1.00 0.00 C ATOM 53 CE LYS A 5 24.442 13.459 25.943 1.00 0.00 C ATOM 54 NZ LYS A 5 25.236 13.392 27.186 1.00 0.00 N1+ ATOM 0 H LYS A 5 23.741 17.438 24.500 1.00 0.00 H new ATOM 0 HA LYS A 5 26.478 16.705 23.887 1.00 0.00 H new ATOM 0 HB2 LYS A 5 24.032 16.154 22.175 1.00 0.00 H new ATOM 0 HB3 LYS A 5 25.548 15.275 22.201 1.00 0.00 H new ATOM 0 HG2 LYS A 5 23.329 15.200 24.269 1.00 0.00 H new ATOM 0 HG3 LYS A 5 23.875 13.897 23.233 1.00 0.00 H new ATOM 0 HD2 LYS A 5 25.982 13.712 24.453 1.00 0.00 H new ATOM 0 HD3 LYS A 5 25.638 15.163 25.374 1.00 0.00 H new ATOM 0 HE2 LYS A 5 23.465 13.895 26.149 1.00 0.00 H new ATOM 0 HE3 LYS A 5 24.268 12.454 25.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 25.677 12.454 27.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 25.976 14.122 27.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 24.614 13.553 28.004 1.00 0.00 H new ATOM 68 N TRP A 6 26.849 17.796 21.551 1.00 0.00 N ATOM 69 CA TRP A 6 27.282 18.665 20.446 1.00 0.00 C ATOM 70 C TRP A 6 26.130 19.087 19.507 1.00 0.00 C ATOM 71 O TRP A 6 25.369 18.252 19.008 1.00 0.00 O ATOM 72 CB TRP A 6 28.426 17.978 19.686 1.00 0.00 C ATOM 73 CG TRP A 6 29.070 18.788 18.599 1.00 0.00 C ATOM 74 CD1 TRP A 6 29.079 18.472 17.284 1.00 0.00 C ATOM 75 CD2 TRP A 6 29.852 20.020 18.714 1.00 0.00 C ATOM 76 NE1 TRP A 6 29.790 19.424 16.581 1.00 0.00 N ATOM 77 CE2 TRP A 6 30.289 20.402 17.409 1.00 0.00 C ATOM 78 CE3 TRP A 6 30.258 20.847 19.786 1.00 0.00 C ATOM 79 CZ2 TRP A 6 31.069 21.543 17.175 1.00 0.00 C ATOM 80 CZ3 TRP A 6 31.041 21.999 19.564 1.00 0.00 C ATOM 81 CH2 TRP A 6 31.441 22.351 18.263 1.00 0.00 C ATOM 0 H TRP A 6 27.409 16.947 21.629 1.00 0.00 H new ATOM 0 HA TRP A 6 27.643 19.600 20.875 1.00 0.00 H new ATOM 0 HB2 TRP A 6 29.195 17.694 20.405 1.00 0.00 H new ATOM 0 HB3 TRP A 6 28.043 17.056 19.248 1.00 0.00 H new ATOM 0 HD1 TRP A 6 28.602 17.606 16.850 1.00 0.00 H new ATOM 0 HE1 TRP A 6 29.928 19.404 15.571 1.00 0.00 H new ATOM 0 HE3 TRP A 6 29.963 20.592 20.793 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 31.380 21.798 16.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 31.336 22.616 20.400 1.00 0.00 H new ATOM 0 HH2 TRP A 6 32.032 23.240 18.100 1.00 0.00 H new ATOM 92 N ASN A 7 26.008 20.398 19.282 1.00 0.00 N ATOM 93 CA ASN A 7 24.920 21.119 18.601 1.00 0.00 C ATOM 94 C ASN A 7 23.515 21.031 19.234 1.00 0.00 C ATOM 95 O ASN A 7 22.563 21.536 18.639 1.00 0.00 O ATOM 96 CB ASN A 7 24.898 20.822 17.089 1.00 0.00 C ATOM 97 CG ASN A 7 26.259 20.809 16.426 1.00 0.00 C ATOM 98 OD1 ASN A 7 26.594 19.866 15.719 1.00 0.00 O ATOM 99 ND2 ASN A 7 27.069 21.824 16.619 1.00 0.00 N ATOM 0 H ASN A 7 26.732 21.043 19.599 1.00 0.00 H new ATOM 0 HA ASN A 7 25.183 22.166 18.755 1.00 0.00 H new ATOM 0 HB2 ASN A 7 24.422 19.854 16.930 1.00 0.00 H new ATOM 0 HB3 ASN A 7 24.276 21.568 16.595 1.00 0.00 H new ATOM 0 HD21 ASN A 7 27.989 21.833 16.178 1.00 0.00 H new ATOM 0 HD22 ASN A 7 26.779 22.603 17.210 1.00 0.00 H new ATOM 106 N HIS A 8 23.330 20.445 20.422 1.00 0.00 N ATOM 107 CA HIS A 8 22.025 20.468 21.105 1.00 0.00 C ATOM 108 C HIS A 8 21.780 21.800 21.836 1.00 0.00 C ATOM 109 O HIS A 8 22.719 22.531 22.175 1.00 0.00 O ATOM 110 CB HIS A 8 21.854 19.271 22.055 1.00 0.00 C ATOM 111 CG HIS A 8 21.777 17.899 21.417 1.00 0.00 C ATOM 112 ND1 HIS A 8 21.242 16.775 22.056 1.00 0.00 N ATOM 113 CD2 HIS A 8 22.243 17.518 20.192 1.00 0.00 C ATOM 114 CE1 HIS A 8 21.411 15.747 21.207 1.00 0.00 C ATOM 115 NE2 HIS A 8 22.003 16.166 20.082 1.00 0.00 N ATOM 0 H HIS A 8 24.062 19.950 20.931 1.00 0.00 H new ATOM 0 HA HIS A 8 21.265 20.380 20.328 1.00 0.00 H new ATOM 0 HB2 HIS A 8 22.687 19.273 22.757 1.00 0.00 H new ATOM 0 HB3 HIS A 8 20.946 19.426 22.637 1.00 0.00 H new ATOM 0 HD2 HIS A 8 22.709 18.153 19.453 1.00 0.00 H new ATOM 0 HE1 HIS A 8 21.112 14.728 21.404 1.00 0.00 H new ATOM 0 HE2 HIS A 8 22.237 15.583 19.279 1.00 0.00 H new ATOM 123 N SER A 9 20.505 22.115 22.086 1.00 0.00 N ATOM 124 CA SER A 9 20.085 23.302 22.842 1.00 0.00 C ATOM 125 C SER A 9 20.539 23.236 24.307 1.00 0.00 C ATOM 126 O SER A 9 20.347 22.222 24.987 1.00 0.00 O ATOM 127 CB SER A 9 18.567 23.495 22.765 1.00 0.00 C ATOM 128 OG SER A 9 18.219 24.721 23.385 1.00 0.00 O ATOM 0 H SER A 9 19.723 21.545 21.764 1.00 0.00 H new ATOM 0 HA SER A 9 20.570 24.162 22.380 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.241 23.495 21.725 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.058 22.667 23.259 1.00 0.00 H new ATOM 0 HG SER A 9 17.249 24.848 23.336 1.00 0.00 H new ATOM 134 N CYS A 10 21.115 24.337 24.792 1.00 0.00 N ATOM 135 CA CYS A 10 21.738 24.491 26.109 1.00 0.00 C ATOM 136 C CYS A 10 21.300 25.829 26.738 1.00 0.00 C ATOM 137 O CYS A 10 22.121 26.697 27.036 1.00 0.00 O ATOM 138 CB CYS A 10 23.260 24.374 25.937 1.00 0.00 C ATOM 139 SG CYS A 10 24.207 24.306 27.480 1.00 0.00 S ATOM 0 H CYS A 10 21.162 25.196 24.244 1.00 0.00 H new ATOM 0 HA CYS A 10 21.417 23.708 26.796 1.00 0.00 H new ATOM 0 HB2 CYS A 10 23.476 23.477 25.357 1.00 0.00 H new ATOM 0 HB3 CYS A 10 23.610 25.224 25.352 1.00 0.00 H new ATOM 144 N GLN A 11 19.984 26.025 26.852 1.00 0.00 N ATOM 145 CA GLN A 11 19.350 27.301 27.191 1.00 0.00 C ATOM 146 C GLN A 11 18.483 27.199 28.454 1.00 0.00 C ATOM 147 O GLN A 11 17.698 26.256 28.583 1.00 0.00 O ATOM 148 CB GLN A 11 18.537 27.750 25.961 1.00 0.00 C ATOM 149 CG GLN A 11 17.744 29.047 26.166 1.00 0.00 C ATOM 150 CD GLN A 11 18.641 30.228 26.516 1.00 0.00 C ATOM 151 OE1 GLN A 11 19.657 30.475 25.882 1.00 0.00 O ATOM 152 NE2 GLN A 11 18.302 30.998 27.522 1.00 0.00 N ATOM 0 H GLN A 11 19.308 25.275 26.706 1.00 0.00 H new ATOM 0 HA GLN A 11 20.110 28.046 27.429 1.00 0.00 H new ATOM 0 HB2 GLN A 11 19.217 27.883 25.120 1.00 0.00 H new ATOM 0 HB3 GLN A 11 17.844 26.954 25.688 1.00 0.00 H new ATOM 0 HG2 GLN A 11 17.185 29.275 25.258 1.00 0.00 H new ATOM 0 HG3 GLN A 11 17.013 28.901 26.962 1.00 0.00 H new ATOM 0 HE21 GLN A 11 17.456 30.798 28.055 1.00 0.00 H new ATOM 0 HE22 GLN A 11 18.885 31.797 27.771 1.00 0.00 H new ATOM 161 N THR A 12 18.573 28.198 29.344 1.00 0.00 N ATOM 162 CA THR A 12 17.738 28.321 30.558 1.00 0.00 C ATOM 163 C THR A 12 17.871 27.075 31.447 1.00 0.00 C ATOM 164 O THR A 12 16.895 26.425 31.819 1.00 0.00 O ATOM 165 CB THR A 12 16.292 28.728 30.193 1.00 0.00 C ATOM 166 OG1 THR A 12 16.345 29.931 29.453 1.00 0.00 O ATOM 167 CG2 THR A 12 15.358 29.033 31.367 1.00 0.00 C ATOM 0 H THR A 12 19.241 28.962 29.242 1.00 0.00 H new ATOM 0 HA THR A 12 18.106 29.138 31.178 1.00 0.00 H new ATOM 0 HB THR A 12 15.893 27.862 29.665 1.00 0.00 H new ATOM 0 HG1 THR A 12 15.436 30.206 29.210 1.00 0.00 H new ATOM 0 HG21 THR A 12 14.374 29.306 30.987 1.00 0.00 H new ATOM 0 HG22 THR A 12 15.270 28.151 32.001 1.00 0.00 H new ATOM 0 HG23 THR A 12 15.764 29.860 31.950 1.00 0.00 H new ATOM 175 N THR A 13 19.119 26.693 31.739 1.00 0.00 N ATOM 176 CA THR A 13 19.473 25.485 32.505 1.00 0.00 C ATOM 177 C THR A 13 20.713 25.702 33.380 1.00 0.00 C ATOM 178 O THR A 13 21.578 26.532 33.077 1.00 0.00 O ATOM 179 CB THR A 13 19.663 24.275 31.564 1.00 0.00 C ATOM 180 OG1 THR A 13 20.048 23.135 32.299 1.00 0.00 O ATOM 181 CG2 THR A 13 20.754 24.468 30.505 1.00 0.00 C ATOM 0 H THR A 13 19.936 27.228 31.443 1.00 0.00 H new ATOM 0 HA THR A 13 18.641 25.271 33.176 1.00 0.00 H new ATOM 0 HB THR A 13 18.697 24.162 31.071 1.00 0.00 H new ATOM 0 HG1 THR A 13 19.715 22.329 31.851 1.00 0.00 H new ATOM 0 HG21 THR A 13 20.823 23.573 29.886 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.505 25.324 29.878 1.00 0.00 H new ATOM 0 HG23 THR A 13 21.711 24.644 30.996 1.00 0.00 H new ATOM 189 N THR A 14 20.818 24.937 34.465 1.00 0.00 N ATOM 190 CA THR A 14 22.019 24.810 35.316 1.00 0.00 C ATOM 191 C THR A 14 23.147 23.969 34.678 1.00 0.00 C ATOM 192 O THR A 14 24.276 23.989 35.179 1.00 0.00 O ATOM 193 CB THR A 14 21.620 24.140 36.642 1.00 0.00 C ATOM 194 OG1 THR A 14 20.899 22.953 36.384 1.00 0.00 O ATOM 195 CG2 THR A 14 20.757 25.036 37.526 1.00 0.00 C ATOM 0 H THR A 14 20.043 24.362 34.796 1.00 0.00 H new ATOM 0 HA THR A 14 22.405 25.819 35.459 1.00 0.00 H new ATOM 0 HB THR A 14 22.550 23.932 37.172 1.00 0.00 H new ATOM 0 HG1 THR A 14 20.650 22.531 37.232 1.00 0.00 H new ATOM 0 HG21 THR A 14 20.508 24.508 38.446 1.00 0.00 H new ATOM 0 HG22 THR A 14 21.306 25.946 37.767 1.00 0.00 H new ATOM 0 HG23 THR A 14 19.840 25.295 36.997 1.00 0.00 H new ATOM 203 N LEU A 15 22.875 23.231 33.590 1.00 0.00 N ATOM 204 CA LEU A 15 23.801 22.303 32.922 1.00 0.00 C ATOM 205 C LEU A 15 24.851 22.975 32.021 1.00 0.00 C ATOM 206 O LEU A 15 24.732 24.152 31.651 1.00 0.00 O ATOM 207 CB LEU A 15 23.000 21.270 32.100 1.00 0.00 C ATOM 208 CG LEU A 15 22.070 20.387 32.945 1.00 0.00 C ATOM 209 CD1 LEU A 15 21.105 19.627 32.046 1.00 0.00 C ATOM 210 CD2 LEU A 15 22.819 19.374 33.812 1.00 0.00 C ATOM 0 H LEU A 15 21.964 23.266 33.132 1.00 0.00 H new ATOM 0 HA LEU A 15 24.362 21.822 33.723 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.405 21.797 31.354 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.698 20.631 31.559 1.00 0.00 H new ATOM 0 HG LEU A 15 21.536 21.066 33.609 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.451 19.005 32.657 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.503 20.336 31.477 1.00 0.00 H new ATOM 0 HD13 LEU A 15 21.668 18.996 31.359 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.102 18.783 34.383 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.407 18.714 33.174 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.482 19.902 34.498 1.00 0.00 H new ATOM 222 N LYS A 16 25.866 22.187 31.646 1.00 0.00 N ATOM 223 CA LYS A 16 26.937 22.532 30.695 1.00 0.00 C ATOM 224 C LYS A 16 27.082 21.513 29.560 1.00 0.00 C ATOM 225 O LYS A 16 26.498 20.427 29.600 1.00 0.00 O ATOM 226 CB LYS A 16 28.262 22.767 31.443 1.00 0.00 C ATOM 227 CG LYS A 16 28.813 21.550 32.209 1.00 0.00 C ATOM 228 CD LYS A 16 30.315 21.702 32.496 1.00 0.00 C ATOM 229 CE LYS A 16 30.641 22.996 33.251 1.00 0.00 C ATOM 230 NZ LYS A 16 32.095 23.264 33.264 1.00 0.00 N1+ ATOM 0 H LYS A 16 25.970 21.242 32.015 1.00 0.00 H new ATOM 0 HA LYS A 16 26.652 23.464 30.207 1.00 0.00 H new ATOM 0 HB2 LYS A 16 29.013 23.092 30.723 1.00 0.00 H new ATOM 0 HB3 LYS A 16 28.121 23.586 32.149 1.00 0.00 H new ATOM 0 HG2 LYS A 16 28.272 21.433 33.148 1.00 0.00 H new ATOM 0 HG3 LYS A 16 28.642 20.644 31.628 1.00 0.00 H new ATOM 0 HD2 LYS A 16 30.658 20.848 33.080 1.00 0.00 H new ATOM 0 HD3 LYS A 16 30.865 21.686 31.555 1.00 0.00 H new ATOM 0 HE2 LYS A 16 30.120 23.832 32.784 1.00 0.00 H new ATOM 0 HE3 LYS A 16 30.274 22.923 34.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 32.281 24.146 33.782 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 32.589 22.477 33.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 32.440 23.357 32.287 1.00 0.00 H new ATOM 244 N CYS A 17 27.866 21.862 28.539 1.00 0.00 N ATOM 245 CA CYS A 17 28.152 20.951 27.428 1.00 0.00 C ATOM 246 C CYS A 17 29.078 19.789 27.849 1.00 0.00 C ATOM 247 O CYS A 17 29.916 19.945 28.746 1.00 0.00 O ATOM 248 CB CYS A 17 28.723 21.722 26.232 1.00 0.00 C ATOM 249 SG CYS A 17 28.327 20.911 24.665 1.00 0.00 S ATOM 0 H CYS A 17 28.317 22.773 28.458 1.00 0.00 H new ATOM 0 HA CYS A 17 27.208 20.499 27.123 1.00 0.00 H new ATOM 0 HB2 CYS A 17 28.324 22.736 26.228 1.00 0.00 H new ATOM 0 HB3 CYS A 17 29.805 21.806 26.336 1.00 0.00 H new ATOM 254 N CYS A 18 28.956 18.632 27.196 1.00 0.00 N ATOM 255 CA CYS A 18 29.825 17.476 27.425 1.00 0.00 C ATOM 256 C CYS A 18 31.277 17.737 27.009 1.00 0.00 C ATOM 257 O CYS A 18 31.538 18.430 26.025 1.00 0.00 O ATOM 258 CB CYS A 18 29.292 16.255 26.672 1.00 0.00 C ATOM 259 SG CYS A 18 27.676 15.664 27.207 1.00 0.00 S ATOM 0 H CYS A 18 28.243 18.469 26.485 1.00 0.00 H new ATOM 0 HA CYS A 18 29.819 17.287 28.498 1.00 0.00 H new ATOM 0 HB2 CYS A 18 29.238 16.498 25.611 1.00 0.00 H new ATOM 0 HB3 CYS A 18 30.011 15.442 26.777 1.00 0.00 H new ATOM 264 N GLY A 19 32.216 17.115 27.720 1.00 0.00 N ATOM 265 CA GLY A 19 33.650 17.311 27.534 1.00 0.00 C ATOM 266 C GLY A 19 34.242 18.326 28.514 1.00 0.00 C ATOM 267 O GLY A 19 33.554 18.873 29.386 1.00 0.00 O ATOM 0 H GLY A 19 31.994 16.446 28.458 1.00 0.00 H new ATOM 0 HA2 GLY A 19 34.161 16.356 27.654 1.00 0.00 H new ATOM 0 HA3 GLY A 19 33.837 17.646 26.514 1.00 0.00 H new ATOM 271 N LYS A 20 35.548 18.568 28.369 1.00 0.00 N ATOM 272 CA LYS A 20 36.343 19.458 29.231 1.00 0.00 C ATOM 273 C LYS A 20 36.774 20.754 28.536 1.00 0.00 C ATOM 274 O LYS A 20 36.972 21.752 29.231 1.00 0.00 O ATOM 275 CB LYS A 20 37.527 18.678 29.829 1.00 0.00 C ATOM 276 CG LYS A 20 37.032 17.602 30.814 1.00 0.00 C ATOM 277 CD LYS A 20 38.167 16.914 31.581 1.00 0.00 C ATOM 278 CE LYS A 20 38.995 15.972 30.708 1.00 0.00 C ATOM 279 NZ LYS A 20 40.099 15.370 31.492 1.00 0.00 N1+ ATOM 0 H LYS A 20 36.101 18.139 27.627 1.00 0.00 H new ATOM 0 HA LYS A 20 35.702 19.791 30.047 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.100 18.209 29.029 1.00 0.00 H new ATOM 0 HB3 LYS A 20 38.199 19.366 30.342 1.00 0.00 H new ATOM 0 HG2 LYS A 20 36.346 18.060 31.527 1.00 0.00 H new ATOM 0 HG3 LYS A 20 36.466 16.850 30.265 1.00 0.00 H new ATOM 0 HD2 LYS A 20 38.822 17.674 32.008 1.00 0.00 H new ATOM 0 HD3 LYS A 20 37.746 16.351 32.414 1.00 0.00 H new ATOM 0 HE2 LYS A 20 38.357 15.186 30.305 1.00 0.00 H new ATOM 0 HE3 LYS A 20 39.402 16.519 29.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 40.651 14.733 30.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 40.717 16.123 31.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 39.705 14.831 32.289 1.00 0.00 H new ATOM 293 N CYS A 21 36.849 20.775 27.202 1.00 0.00 N ATOM 294 CA CYS A 21 37.131 21.973 26.400 1.00 0.00 C ATOM 295 C CYS A 21 35.993 22.378 25.437 1.00 0.00 C ATOM 296 O CYS A 21 36.086 23.429 24.815 1.00 0.00 O ATOM 297 CB CYS A 21 38.463 21.804 25.645 1.00 0.00 C ATOM 298 SG CYS A 21 39.923 21.402 26.647 1.00 0.00 S ATOM 0 H CYS A 21 36.712 19.939 26.634 1.00 0.00 H new ATOM 0 HA CYS A 21 37.211 22.799 27.107 1.00 0.00 H new ATOM 0 HB2 CYS A 21 38.335 21.019 24.900 1.00 0.00 H new ATOM 0 HB3 CYS A 21 38.666 22.727 25.103 1.00 0.00 H new ATOM 303 N VAL A 22 34.927 21.587 25.277 1.00 0.00 N ATOM 304 CA VAL A 22 33.712 21.987 24.533 1.00 0.00 C ATOM 305 C VAL A 22 32.718 22.691 25.467 1.00 0.00 C ATOM 306 O VAL A 22 32.543 22.265 26.609 1.00 0.00 O ATOM 307 CB VAL A 22 33.095 20.773 23.814 1.00 0.00 C ATOM 308 CG1 VAL A 22 31.702 21.044 23.236 1.00 0.00 C ATOM 309 CG2 VAL A 22 33.992 20.349 22.648 1.00 0.00 C ATOM 0 H VAL A 22 34.875 20.643 25.660 1.00 0.00 H new ATOM 0 HA VAL A 22 33.984 22.706 23.761 1.00 0.00 H new ATOM 0 HB VAL A 22 33.007 19.996 24.573 1.00 0.00 H new ATOM 0 HG11 VAL A 22 31.331 20.145 22.745 1.00 0.00 H new ATOM 0 HG12 VAL A 22 31.022 21.325 24.041 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.761 21.856 22.511 1.00 0.00 H new ATOM 0 HG21 VAL A 22 33.551 19.490 22.143 1.00 0.00 H new ATOM 0 HG22 VAL A 22 34.087 21.175 21.943 1.00 0.00 H new ATOM 0 HG23 VAL A 22 34.978 20.080 23.027 1.00 0.00 H new ATOM 319 N VAL A 23 32.052 23.758 25.001 1.00 0.00 N ATOM 320 CA VAL A 23 31.243 24.673 25.836 1.00 0.00 C ATOM 321 C VAL A 23 29.944 25.132 25.153 1.00 0.00 C ATOM 322 O VAL A 23 29.842 25.189 23.926 1.00 0.00 O ATOM 323 CB VAL A 23 32.064 25.911 26.275 1.00 0.00 C ATOM 324 CG1 VAL A 23 33.311 25.524 27.077 1.00 0.00 C ATOM 325 CG2 VAL A 23 32.509 26.809 25.114 1.00 0.00 C ATOM 0 H VAL A 23 32.058 24.018 24.015 1.00 0.00 H new ATOM 0 HA VAL A 23 30.962 24.092 26.715 1.00 0.00 H new ATOM 0 HB VAL A 23 31.371 26.474 26.900 1.00 0.00 H new ATOM 0 HG11 VAL A 23 33.854 26.425 27.362 1.00 0.00 H new ATOM 0 HG12 VAL A 23 33.013 24.981 27.974 1.00 0.00 H new ATOM 0 HG13 VAL A 23 33.954 24.891 26.466 1.00 0.00 H new ATOM 0 HG21 VAL A 23 33.078 27.653 25.504 1.00 0.00 H new ATOM 0 HG22 VAL A 23 33.134 26.236 24.429 1.00 0.00 H new ATOM 0 HG23 VAL A 23 31.632 27.178 24.582 1.00 0.00 H new ATOM 335 N CYS A 24 28.923 25.459 25.952 1.00 0.00 N ATOM 336 CA CYS A 24 27.705 26.113 25.487 1.00 0.00 C ATOM 337 C CYS A 24 27.942 27.603 25.173 1.00 0.00 C ATOM 338 O CYS A 24 28.762 28.269 25.817 1.00 0.00 O ATOM 339 CB CYS A 24 26.612 25.938 26.546 1.00 0.00 C ATOM 340 SG CYS A 24 26.120 24.215 26.815 1.00 0.00 S ATOM 0 H CYS A 24 28.924 25.272 26.955 1.00 0.00 H new ATOM 0 HA CYS A 24 27.387 25.646 24.555 1.00 0.00 H new ATOM 0 HB2 CYS A 24 26.963 26.357 27.489 1.00 0.00 H new ATOM 0 HB3 CYS A 24 25.736 26.514 26.248 1.00 0.00 H new ATOM 345 N TYR A 25 27.219 28.133 24.182 1.00 0.00 N ATOM 346 CA TYR A 25 27.415 29.486 23.645 1.00 0.00 C ATOM 347 C TYR A 25 26.128 30.065 23.021 1.00 0.00 C ATOM 348 O TYR A 25 25.463 29.400 22.221 1.00 0.00 O ATOM 349 CB TYR A 25 28.550 29.402 22.611 1.00 0.00 C ATOM 350 CG TYR A 25 28.745 30.619 21.727 1.00 0.00 C ATOM 351 CD1 TYR A 25 28.498 30.517 20.341 1.00 0.00 C ATOM 352 CD2 TYR A 25 29.220 31.825 22.269 1.00 0.00 C ATOM 353 CE1 TYR A 25 28.728 31.618 19.501 1.00 0.00 C ATOM 354 CE2 TYR A 25 29.449 32.934 21.426 1.00 0.00 C ATOM 355 CZ TYR A 25 29.204 32.831 20.042 1.00 0.00 C ATOM 356 OH TYR A 25 29.437 33.884 19.217 1.00 0.00 O ATOM 0 H TYR A 25 26.465 27.624 23.720 1.00 0.00 H new ATOM 0 HA TYR A 25 27.676 30.169 24.454 1.00 0.00 H new ATOM 0 HB2 TYR A 25 29.483 29.212 23.142 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.366 28.540 21.970 1.00 0.00 H new ATOM 0 HD1 TYR A 25 28.131 29.590 19.926 1.00 0.00 H new ATOM 0 HD2 TYR A 25 29.410 31.904 23.329 1.00 0.00 H new ATOM 0 HE1 TYR A 25 28.541 31.537 18.441 1.00 0.00 H new ATOM 0 HE2 TYR A 25 29.812 33.862 21.842 1.00 0.00 H new ATOM 0 HH TYR A 25 29.761 34.646 19.742 1.00 0.00 H new ATOM 366 N CYS A 26 25.771 31.300 23.390 1.00 0.00 N ATOM 367 CA CYS A 26 24.718 32.101 22.748 1.00 0.00 C ATOM 368 C CYS A 26 25.333 32.989 21.650 1.00 0.00 C ATOM 369 O CYS A 26 26.139 33.877 21.941 1.00 0.00 O ATOM 370 CB CYS A 26 24.026 32.982 23.799 1.00 0.00 C ATOM 371 SG CYS A 26 22.735 32.247 24.847 1.00 0.00 S ATOM 0 H CYS A 26 26.219 31.786 24.167 1.00 0.00 H new ATOM 0 HA CYS A 26 23.984 31.433 22.298 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.799 33.379 24.457 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.584 33.831 23.278 1.00 0.00 H new ATOM 376 N HIS A 27 24.932 32.795 20.389 1.00 0.00 N ATOM 377 CA HIS A 27 25.458 33.525 19.220 1.00 0.00 C ATOM 378 C HIS A 27 24.827 34.916 18.988 1.00 0.00 C ATOM 379 O HIS A 27 24.972 35.478 17.904 1.00 0.00 O ATOM 380 CB HIS A 27 25.383 32.620 17.976 1.00 0.00 C ATOM 381 CG HIS A 27 24.013 32.062 17.668 1.00 0.00 C ATOM 382 ND1 HIS A 27 23.403 31.010 18.358 1.00 0.00 N ATOM 383 CD2 HIS A 27 23.210 32.428 16.627 1.00 0.00 C ATOM 384 CE1 HIS A 27 22.239 30.778 17.725 1.00 0.00 C ATOM 385 NE2 HIS A 27 22.099 31.610 16.679 1.00 0.00 N ATOM 0 H HIS A 27 24.216 32.111 20.142 1.00 0.00 H new ATOM 0 HA HIS A 27 26.501 33.758 19.432 1.00 0.00 H new ATOM 0 HB2 HIS A 27 25.729 33.188 17.112 1.00 0.00 H new ATOM 0 HB3 HIS A 27 26.075 31.788 18.109 1.00 0.00 H new ATOM 0 HD2 HIS A 27 23.405 33.206 15.904 1.00 0.00 H new ATOM 0 HE1 HIS A 27 21.518 30.028 18.016 1.00 0.00 H new ATOM 0 HE2 HIS A 27 21.309 31.633 16.035 1.00 0.00 H new ATOM 393 N THR A 28 24.135 35.465 19.995 1.00 0.00 N ATOM 394 CA THR A 28 23.574 36.834 20.043 1.00 0.00 C ATOM 395 C THR A 28 23.578 37.357 21.499 1.00 0.00 C ATOM 396 O THR A 28 23.587 36.541 22.429 1.00 0.00 O ATOM 397 CB THR A 28 22.139 36.894 19.478 1.00 0.00 C ATOM 398 OG1 THR A 28 21.256 36.180 20.309 1.00 0.00 O ATOM 399 CG2 THR A 28 21.988 36.357 18.054 1.00 0.00 C ATOM 0 H THR A 28 23.937 34.942 20.848 1.00 0.00 H new ATOM 0 HA THR A 28 24.206 37.465 19.418 1.00 0.00 H new ATOM 0 HB THR A 28 21.898 37.957 19.448 1.00 0.00 H new ATOM 0 HG1 THR A 28 20.476 36.737 20.513 1.00 0.00 H new ATOM 0 HG21 THR A 28 20.947 36.440 17.742 1.00 0.00 H new ATOM 0 HG22 THR A 28 22.616 36.937 17.378 1.00 0.00 H new ATOM 0 HG23 THR A 28 22.293 35.311 18.025 1.00 0.00 H new ATOM 407 N PRO A 29 23.560 38.684 21.758 1.00 0.00 N ATOM 408 CA PRO A 29 23.717 39.257 23.107 1.00 0.00 C ATOM 409 C PRO A 29 22.503 39.102 24.053 1.00 0.00 C ATOM 410 O PRO A 29 22.588 39.512 25.217 1.00 0.00 O ATOM 411 CB PRO A 29 24.055 40.737 22.877 1.00 0.00 C ATOM 412 CG PRO A 29 23.378 41.049 21.545 1.00 0.00 C ATOM 413 CD PRO A 29 23.573 39.754 20.764 1.00 0.00 C ATOM 0 HA PRO A 29 24.496 38.706 23.633 1.00 0.00 H new ATOM 0 HB2 PRO A 29 23.672 41.367 23.680 1.00 0.00 H new ATOM 0 HB3 PRO A 29 25.132 40.901 22.829 1.00 0.00 H new ATOM 0 HG2 PRO A 29 22.323 41.291 21.673 1.00 0.00 H new ATOM 0 HG3 PRO A 29 23.841 41.899 21.044 1.00 0.00 H new ATOM 0 HD2 PRO A 29 22.778 39.616 20.031 1.00 0.00 H new ATOM 0 HD3 PRO A 29 24.515 39.766 20.215 1.00 0.00 H new ATOM 421 N TRP A 30 21.383 38.523 23.592 1.00 0.00 N ATOM 422 CA TRP A 30 20.129 38.411 24.358 1.00 0.00 C ATOM 423 C TRP A 30 20.167 37.409 25.521 1.00 0.00 C ATOM 424 O TRP A 30 19.447 37.594 26.503 1.00 0.00 O ATOM 425 CB TRP A 30 18.979 38.017 23.421 1.00 0.00 C ATOM 426 CG TRP A 30 18.939 38.709 22.097 1.00 0.00 C ATOM 427 CD1 TRP A 30 19.108 40.034 21.891 1.00 0.00 C ATOM 428 CD2 TRP A 30 18.700 38.129 20.780 1.00 0.00 C ATOM 429 NE1 TRP A 30 19.043 40.307 20.541 1.00 0.00 N ATOM 430 CE2 TRP A 30 18.840 39.160 19.805 1.00 0.00 C ATOM 431 CE3 TRP A 30 18.403 36.831 20.309 1.00 0.00 C ATOM 432 CZ2 TRP A 30 18.754 38.900 18.433 1.00 0.00 C ATOM 433 CZ3 TRP A 30 18.302 36.563 18.932 1.00 0.00 C ATOM 434 CH2 TRP A 30 18.491 37.592 17.994 1.00 0.00 C ATOM 0 H TRP A 30 21.321 38.112 22.660 1.00 0.00 H new ATOM 0 HA TRP A 30 19.980 39.397 24.799 1.00 0.00 H new ATOM 0 HB2 TRP A 30 19.034 36.943 23.244 1.00 0.00 H new ATOM 0 HB3 TRP A 30 18.037 38.208 23.936 1.00 0.00 H new ATOM 0 HD1 TRP A 30 19.270 40.768 22.667 1.00 0.00 H new ATOM 0 HE1 TRP A 30 19.134 41.240 20.138 1.00 0.00 H new ATOM 0 HE3 TRP A 30 18.251 36.031 21.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 18.889 39.698 17.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 18.078 35.562 18.594 1.00 0.00 H new ATOM 0 HH2 TRP A 30 18.434 37.377 16.937 1.00 0.00 H new ATOM 445 N GLY A 31 20.968 36.344 25.414 1.00 0.00 N ATOM 446 CA GLY A 31 21.013 35.243 26.387 1.00 0.00 C ATOM 447 C GLY A 31 19.835 34.264 26.261 1.00 0.00 C ATOM 448 O GLY A 31 19.368 33.748 27.278 1.00 0.00 O ATOM 0 H GLY A 31 21.615 36.219 24.636 1.00 0.00 H new ATOM 0 HA2 GLY A 31 21.946 34.694 26.260 1.00 0.00 H new ATOM 0 HA3 GLY A 31 21.023 35.659 27.394 1.00 0.00 H new ATOM 452 N THR A 32 19.309 34.050 25.046 1.00 0.00 N ATOM 453 CA THR A 32 18.042 33.315 24.805 1.00 0.00 C ATOM 454 C THR A 32 18.140 32.151 23.802 1.00 0.00 C ATOM 455 O THR A 32 17.151 31.435 23.616 1.00 0.00 O ATOM 456 CB THR A 32 16.909 34.282 24.401 1.00 0.00 C ATOM 457 OG1 THR A 32 17.142 34.872 23.139 1.00 0.00 O ATOM 458 CG2 THR A 32 16.723 35.424 25.399 1.00 0.00 C ATOM 0 H THR A 32 19.750 34.383 24.189 1.00 0.00 H new ATOM 0 HA THR A 32 17.809 32.849 25.762 1.00 0.00 H new ATOM 0 HB THR A 32 16.013 33.661 24.376 1.00 0.00 H new ATOM 0 HG1 THR A 32 16.402 35.476 22.919 1.00 0.00 H new ATOM 0 HG21 THR A 32 15.913 36.072 25.064 1.00 0.00 H new ATOM 0 HG22 THR A 32 16.478 35.015 26.379 1.00 0.00 H new ATOM 0 HG23 THR A 32 17.645 36.001 25.467 1.00 0.00 H new ATOM 466 N ASN A 33 19.302 31.924 23.176 1.00 0.00 N ATOM 467 CA ASN A 33 19.509 30.955 22.081 1.00 0.00 C ATOM 468 C ASN A 33 20.710 29.996 22.270 1.00 0.00 C ATOM 469 O ASN A 33 21.210 29.440 21.289 1.00 0.00 O ATOM 470 CB ASN A 33 19.590 31.725 20.745 1.00 0.00 C ATOM 471 CG ASN A 33 20.817 32.618 20.601 1.00 0.00 C ATOM 472 OD1 ASN A 33 21.665 32.745 21.478 1.00 0.00 O ATOM 473 ND2 ASN A 33 20.921 33.328 19.511 1.00 0.00 N ATOM 0 H ASN A 33 20.156 32.425 23.423 1.00 0.00 H new ATOM 0 HA ASN A 33 18.649 30.285 22.083 1.00 0.00 H new ATOM 0 HB2 ASN A 33 19.582 31.006 19.925 1.00 0.00 H new ATOM 0 HB3 ASN A 33 18.696 32.339 20.640 1.00 0.00 H new ATOM 0 HD21 ASN A 33 21.700 33.977 19.398 1.00 0.00 H new ATOM 0 HD22 ASN A 33 20.224 33.234 18.772 1.00 0.00 H new ATOM 480 N CYS A 34 21.197 29.798 23.498 1.00 0.00 N ATOM 481 CA CYS A 34 22.449 29.081 23.766 1.00 0.00 C ATOM 482 C CYS A 34 22.428 27.617 23.280 1.00 0.00 C ATOM 483 O CYS A 34 21.430 26.899 23.422 1.00 0.00 O ATOM 484 CB CYS A 34 22.785 29.176 25.260 1.00 0.00 C ATOM 485 SG CYS A 34 23.607 30.691 25.837 1.00 0.00 S ATOM 0 H CYS A 34 20.731 30.133 24.341 1.00 0.00 H new ATOM 0 HA CYS A 34 23.236 29.565 23.188 1.00 0.00 H new ATOM 0 HB2 CYS A 34 21.858 29.061 25.822 1.00 0.00 H new ATOM 0 HB3 CYS A 34 23.421 28.329 25.517 1.00 0.00 H new ATOM 490 N ARG A 35 23.552 27.168 22.705 1.00 0.00 N ATOM 491 CA ARG A 35 23.721 25.873 22.015 1.00 0.00 C ATOM 492 C ARG A 35 25.156 25.349 22.183 1.00 0.00 C ATOM 493 O ARG A 35 26.080 26.136 22.393 1.00 0.00 O ATOM 494 CB ARG A 35 23.349 26.093 20.531 1.00 0.00 C ATOM 495 CG ARG A 35 23.021 24.822 19.731 1.00 0.00 C ATOM 496 CD ARG A 35 22.521 25.209 18.331 1.00 0.00 C ATOM 497 NE ARG A 35 22.205 24.036 17.501 1.00 0.00 N ATOM 498 CZ ARG A 35 21.998 24.012 16.198 1.00 0.00 C ATOM 499 NH1 ARG A 35 22.101 25.060 15.440 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 21.657 22.907 15.611 1.00 0.00 N ATOM 0 H ARG A 35 24.410 27.720 22.706 1.00 0.00 H new ATOM 0 HA ARG A 35 23.071 25.111 22.446 1.00 0.00 H new ATOM 0 HB2 ARG A 35 22.489 26.761 20.486 1.00 0.00 H new ATOM 0 HB3 ARG A 35 24.176 26.606 20.040 1.00 0.00 H new ATOM 0 HG2 ARG A 35 23.907 24.192 19.651 1.00 0.00 H new ATOM 0 HG3 ARG A 35 22.261 24.239 20.251 1.00 0.00 H new ATOM 0 HD2 ARG A 35 21.632 25.833 18.426 1.00 0.00 H new ATOM 0 HD3 ARG A 35 23.280 25.810 17.831 1.00 0.00 H new ATOM 0 HE ARG A 35 22.139 23.142 17.987 1.00 0.00 H new ATOM 0 HH11 ARG A 35 22.354 25.961 15.847 1.00 0.00 H new ATOM 0 HH12 ARG A 35 21.929 24.983 14.437 1.00 0.00 H new ATOM 0 HH21 ARG A 35 21.548 22.052 16.157 1.00 0.00 H new ATOM 0 HH22 ARG A 35 21.498 22.893 14.604 1.00 0.00 H new ATOM 514 N CYS A 36 25.358 24.035 22.116 1.00 0.00 N ATOM 515 CA CYS A 36 26.683 23.396 22.149 1.00 0.00 C ATOM 516 C CYS A 36 27.439 23.560 20.809 1.00 0.00 C ATOM 517 O CYS A 36 27.599 22.593 20.069 1.00 0.00 O ATOM 518 CB CYS A 36 26.499 21.917 22.514 1.00 0.00 C ATOM 519 SG CYS A 36 26.416 21.498 24.266 1.00 0.00 S ATOM 0 H CYS A 36 24.593 23.366 22.035 1.00 0.00 H new ATOM 0 HA CYS A 36 27.299 23.887 22.903 1.00 0.00 H new ATOM 0 HB2 CYS A 36 25.583 21.565 22.040 1.00 0.00 H new ATOM 0 HB3 CYS A 36 27.323 21.356 22.072 1.00 0.00 H new ATOM 524 N ASP A 37 27.890 24.776 20.493 1.00 0.00 N ATOM 525 CA ASP A 37 28.495 25.143 19.196 1.00 0.00 C ATOM 526 C ASP A 37 29.929 25.722 19.281 1.00 0.00 C ATOM 527 O ASP A 37 30.385 26.401 18.352 1.00 0.00 O ATOM 528 CB ASP A 37 27.559 26.134 18.480 1.00 0.00 C ATOM 529 CG ASP A 37 26.311 25.549 17.823 1.00 0.00 C ATOM 530 OD1 ASP A 37 25.523 26.399 17.331 1.00 0.00 O ATOM 531 OD2 ASP A 37 26.148 24.318 17.687 1.00 0.00 O1- ATOM 0 H ASP A 37 27.847 25.559 21.145 1.00 0.00 H new ATOM 0 HA ASP A 37 28.605 24.216 18.633 1.00 0.00 H new ATOM 0 HB2 ASP A 37 27.242 26.885 19.203 1.00 0.00 H new ATOM 0 HB3 ASP A 37 28.135 26.653 17.714 1.00 0.00 H new ATOM 536 N ARG A 38 30.654 25.537 20.393 1.00 0.00 N ATOM 537 CA ARG A 38 31.938 26.228 20.613 1.00 0.00 C ATOM 538 C ARG A 38 32.969 25.390 21.359 1.00 0.00 C ATOM 539 O ARG A 38 32.642 24.641 22.277 1.00 0.00 O ATOM 540 CB ARG A 38 31.642 27.568 21.309 1.00 0.00 C ATOM 541 CG ARG A 38 32.819 28.560 21.291 1.00 0.00 C ATOM 542 CD ARG A 38 32.326 29.927 21.777 1.00 0.00 C ATOM 543 NE ARG A 38 33.304 31.000 21.539 1.00 0.00 N ATOM 544 CZ ARG A 38 33.269 31.876 20.550 1.00 0.00 C ATOM 545 NH1 ARG A 38 32.467 31.802 19.526 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 34.069 32.892 20.571 1.00 0.00 N ATOM 0 H ARG A 38 30.377 24.917 21.154 1.00 0.00 H new ATOM 0 HA ARG A 38 32.409 26.408 19.647 1.00 0.00 H new ATOM 0 HB2 ARG A 38 30.782 28.033 20.827 1.00 0.00 H new ATOM 0 HB3 ARG A 38 31.361 27.373 22.344 1.00 0.00 H new ATOM 0 HG2 ARG A 38 33.624 28.201 21.932 1.00 0.00 H new ATOM 0 HG3 ARG A 38 33.226 28.643 20.283 1.00 0.00 H new ATOM 0 HD2 ARG A 38 31.392 30.173 21.271 1.00 0.00 H new ATOM 0 HD3 ARG A 38 32.106 29.871 22.843 1.00 0.00 H new ATOM 0 HE ARG A 38 34.080 31.075 22.197 1.00 0.00 H new ATOM 0 HH11 ARG A 38 31.807 31.028 19.450 1.00 0.00 H new ATOM 0 HH12 ARG A 38 32.499 32.518 18.801 1.00 0.00 H new ATOM 0 HH21 ARG A 38 34.720 33.012 21.347 1.00 0.00 H new ATOM 0 HH22 ARG A 38 34.049 33.573 19.812 1.00 0.00 H new ATOM 560 N THR A 39 34.231 25.551 20.970 1.00 0.00 N ATOM 561 CA THR A 39 35.396 25.019 21.693 1.00 0.00 C ATOM 562 C THR A 39 36.064 26.166 22.451 1.00 0.00 C ATOM 563 O THR A 39 36.190 27.266 21.918 1.00 0.00 O ATOM 564 CB THR A 39 36.381 24.335 20.729 1.00 0.00 C ATOM 565 OG1 THR A 39 35.726 23.289 20.050 1.00 0.00 O ATOM 566 CG2 THR A 39 37.569 23.694 21.441 1.00 0.00 C ATOM 0 H THR A 39 34.484 26.065 20.126 1.00 0.00 H new ATOM 0 HA THR A 39 35.071 24.258 22.402 1.00 0.00 H new ATOM 0 HB THR A 39 36.738 25.119 20.062 1.00 0.00 H new ATOM 0 HG1 THR A 39 36.353 22.855 19.435 1.00 0.00 H new ATOM 0 HG21 THR A 39 38.226 23.229 20.706 1.00 0.00 H new ATOM 0 HG22 THR A 39 38.121 24.458 21.988 1.00 0.00 H new ATOM 0 HG23 THR A 39 37.210 22.936 22.138 1.00 0.00 H new ATOM 574 N ARG A 40 36.494 25.923 23.686 1.00 0.00 N ATOM 575 CA ARG A 40 37.161 26.886 24.570 1.00 0.00 C ATOM 576 C ARG A 40 38.474 27.391 23.954 1.00 0.00 C ATOM 577 O ARG A 40 39.225 26.594 23.382 1.00 0.00 O ATOM 578 CB ARG A 40 37.350 26.202 25.940 1.00 0.00 C ATOM 579 CG ARG A 40 37.934 27.115 27.031 1.00 0.00 C ATOM 580 CD ARG A 40 38.112 26.348 28.354 1.00 0.00 C ATOM 581 NE ARG A 40 36.845 26.142 29.072 1.00 0.00 N ATOM 582 CZ ARG A 40 36.268 26.946 29.945 1.00 0.00 C ATOM 583 NH1 ARG A 40 36.767 28.080 30.352 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 35.128 26.588 30.443 1.00 0.00 N ATOM 0 H ARG A 40 36.384 25.008 24.122 1.00 0.00 H new ATOM 0 HA ARG A 40 36.554 27.781 24.704 1.00 0.00 H new ATOM 0 HB2 ARG A 40 36.386 25.822 26.279 1.00 0.00 H new ATOM 0 HB3 ARG A 40 38.006 25.340 25.815 1.00 0.00 H new ATOM 0 HG2 ARG A 40 38.895 27.510 26.703 1.00 0.00 H new ATOM 0 HG3 ARG A 40 37.275 27.969 27.187 1.00 0.00 H new ATOM 0 HD2 ARG A 40 38.568 25.380 28.148 1.00 0.00 H new ATOM 0 HD3 ARG A 40 38.802 26.896 28.996 1.00 0.00 H new ATOM 0 HE ARG A 40 36.352 25.272 28.871 1.00 0.00 H new ATOM 0 HH11 ARG A 40 37.666 28.401 29.991 1.00 0.00 H new ATOM 0 HH12 ARG A 40 36.259 28.646 31.031 1.00 0.00 H new ATOM 0 HH21 ARG A 40 34.701 25.706 30.158 1.00 0.00 H new ATOM 0 HH22 ARG A 40 34.656 27.188 31.120 1.00 0.00 H new ATOM 598 N LEU A 41 38.756 28.692 24.056 1.00 0.00 N ATOM 599 CA LEU A 41 39.944 29.308 23.440 1.00 0.00 C ATOM 600 C LEU A 41 41.250 28.897 24.146 1.00 0.00 C ATOM 601 O LEU A 41 42.154 28.358 23.500 1.00 0.00 O ATOM 602 CB LEU A 41 39.763 30.835 23.374 1.00 0.00 C ATOM 603 CG LEU A 41 40.906 31.581 22.653 1.00 0.00 C ATOM 604 CD1 LEU A 41 41.039 31.172 21.185 1.00 0.00 C ATOM 605 CD2 LEU A 41 40.650 33.090 22.691 1.00 0.00 C ATOM 0 H LEU A 41 38.170 29.352 24.567 1.00 0.00 H new ATOM 0 HA LEU A 41 40.037 28.932 22.421 1.00 0.00 H new ATOM 0 HB2 LEU A 41 38.824 31.056 22.866 1.00 0.00 H new ATOM 0 HB3 LEU A 41 39.676 31.223 24.389 1.00 0.00 H new ATOM 0 HG LEU A 41 41.825 31.318 23.177 1.00 0.00 H new ATOM 0 HD11 LEU A 41 41.857 31.726 20.726 1.00 0.00 H new ATOM 0 HD12 LEU A 41 41.244 30.103 21.122 1.00 0.00 H new ATOM 0 HD13 LEU A 41 40.110 31.394 20.660 1.00 0.00 H new ATOM 0 HD21 LEU A 41 41.461 33.610 22.180 1.00 0.00 H new ATOM 0 HD22 LEU A 41 39.706 33.312 22.193 1.00 0.00 H new ATOM 0 HD23 LEU A 41 40.600 33.425 23.727 1.00 0.00 H new ATOM 617 N PHE A 42 41.315 29.082 25.469 1.00 0.00 N ATOM 618 CA PHE A 42 42.394 28.599 26.342 1.00 0.00 C ATOM 619 C PHE A 42 41.830 27.570 27.333 1.00 0.00 C ATOM 620 O PHE A 42 40.939 27.906 28.113 1.00 0.00 O ATOM 621 CB PHE A 42 43.043 29.782 27.086 1.00 0.00 C ATOM 622 CG PHE A 42 43.504 30.928 26.200 1.00 0.00 C ATOM 623 CD1 PHE A 42 44.684 30.804 25.438 1.00 0.00 C ATOM 624 CD2 PHE A 42 42.755 32.119 26.132 1.00 0.00 C ATOM 625 CE1 PHE A 42 45.099 31.856 24.606 1.00 0.00 C ATOM 626 CE2 PHE A 42 43.172 33.174 25.298 1.00 0.00 C ATOM 627 CZ PHE A 42 44.340 33.039 24.529 1.00 0.00 C ATOM 0 H PHE A 42 40.593 29.590 25.981 1.00 0.00 H new ATOM 0 HA PHE A 42 43.163 28.117 25.738 1.00 0.00 H new ATOM 0 HB2 PHE A 42 42.329 30.170 27.812 1.00 0.00 H new ATOM 0 HB3 PHE A 42 43.900 29.411 27.648 1.00 0.00 H new ATOM 0 HD1 PHE A 42 45.270 29.898 25.494 1.00 0.00 H new ATOM 0 HD2 PHE A 42 41.857 32.223 26.722 1.00 0.00 H new ATOM 0 HE1 PHE A 42 46.003 31.757 24.023 1.00 0.00 H new ATOM 0 HE2 PHE A 42 42.595 34.086 25.250 1.00 0.00 H new ATOM 0 HZ PHE A 42 44.655 33.842 23.879 1.00 0.00 H new ATOM 637 N CYS A 43 42.306 26.323 27.314 1.00 0.00 N ATOM 638 CA CYS A 43 41.735 25.213 28.085 1.00 0.00 C ATOM 639 C CYS A 43 42.805 24.492 28.922 1.00 0.00 C ATOM 640 O CYS A 43 43.772 23.956 28.379 1.00 0.00 O ATOM 641 CB CYS A 43 41.013 24.253 27.126 1.00 0.00 C ATOM 642 SG CYS A 43 40.116 22.932 27.982 1.00 0.00 S ATOM 0 H CYS A 43 43.113 26.050 26.753 1.00 0.00 H new ATOM 0 HA CYS A 43 41.011 25.609 28.797 1.00 0.00 H new ATOM 0 HB2 CYS A 43 40.313 24.820 26.513 1.00 0.00 H new ATOM 0 HB3 CYS A 43 41.743 23.809 26.449 1.00 0.00 H new ATOM 647 N THR A 44 42.631 24.455 30.246 1.00 0.00 N ATOM 648 CA THR A 44 43.600 23.853 31.180 1.00 0.00 C ATOM 649 C THR A 44 43.625 22.324 31.060 1.00 0.00 C ATOM 650 O THR A 44 42.579 21.683 31.139 1.00 0.00 O ATOM 651 CB THR A 44 43.286 24.283 32.622 1.00 0.00 C ATOM 652 OG1 THR A 44 43.452 25.683 32.736 1.00 0.00 O ATOM 653 CG2 THR A 44 44.210 23.643 33.661 1.00 0.00 C ATOM 0 H THR A 44 41.809 24.844 30.708 1.00 0.00 H new ATOM 0 HA THR A 44 44.593 24.216 30.914 1.00 0.00 H new ATOM 0 HB THR A 44 42.264 23.960 32.819 1.00 0.00 H new ATOM 0 HG1 THR A 44 43.251 25.963 33.654 1.00 0.00 H new ATOM 0 HG21 THR A 44 43.933 23.990 34.657 1.00 0.00 H new ATOM 0 HG22 THR A 44 44.114 22.558 33.614 1.00 0.00 H new ATOM 0 HG23 THR A 44 45.242 23.925 33.453 1.00 0.00 H new ATOM 661 N GLU A 45 44.802 21.713 30.895 1.00 0.00 N ATOM 662 CA GLU A 45 44.939 20.254 30.716 1.00 0.00 C ATOM 663 C GLU A 45 45.082 19.495 32.051 1.00 0.00 C ATOM 664 O GLU A 45 44.277 18.604 32.350 1.00 0.00 O ATOM 665 CB GLU A 45 46.099 19.949 29.748 1.00 0.00 C ATOM 666 CG GLU A 45 45.830 20.522 28.346 1.00 0.00 C ATOM 667 CD GLU A 45 46.844 20.030 27.308 1.00 0.00 C ATOM 668 OE1 GLU A 45 48.047 20.362 27.403 1.00 0.00 O ATOM 669 OE2 GLU A 45 46.453 19.260 26.391 1.00 0.00 O1- ATOM 0 H GLU A 45 45.692 22.212 30.881 1.00 0.00 H new ATOM 0 HA GLU A 45 44.013 19.887 30.274 1.00 0.00 H new ATOM 0 HB2 GLU A 45 47.024 20.370 30.143 1.00 0.00 H new ATOM 0 HB3 GLU A 45 46.243 18.871 29.680 1.00 0.00 H new ATOM 0 HG2 GLU A 45 44.825 20.242 28.029 1.00 0.00 H new ATOM 0 HG3 GLU A 45 45.859 21.611 28.390 1.00 0.00 H new ATOM 676 N ASP A 46 46.072 19.872 32.868 1.00 0.00 N ATOM 677 CA ASP A 46 46.413 19.269 34.172 1.00 0.00 C ATOM 678 C ASP A 46 47.252 20.192 35.070 1.00 0.00 C ATOM 679 O ASP A 46 46.978 20.253 36.289 1.00 0.00 O ATOM 680 CB ASP A 46 47.154 17.929 33.968 1.00 0.00 C ATOM 681 CG ASP A 46 48.562 18.015 33.356 1.00 0.00 C ATOM 682 OD1 ASP A 46 48.729 18.405 32.170 1.00 0.00 O ATOM 683 OD2 ASP A 46 49.523 17.582 34.037 1.00 0.00 O1- ATOM 684 OXT ASP A 46 48.204 20.836 34.572 1.00 0.00 O1- ATOM 0 H ASP A 46 46.692 20.646 32.630 1.00 0.00 H new ATOM 0 HA ASP A 46 45.466 19.100 34.685 1.00 0.00 H new ATOM 0 HB2 ASP A 46 47.231 17.430 34.934 1.00 0.00 H new ATOM 0 HB3 ASP A 46 46.541 17.293 33.329 1.00 0.00 H new TER 689 ASP A 46