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 27 HIS : no HD1:sc= 1.11 K(o=2.4,f=-2.7) USER MOD Set 1.2: A 28 THR OG1 : rot 68:sc= 1.32 USER MOD Set 2.1: A 9 SER OG : rot -179:sc= 1.02 USER MOD Set 2.2: A 32 THR OG1 : rot 155:sc= 1.43 USER MOD Single : A 1 GLY N :NH3+ -135:sc= 0.0595 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.32 X(o=-0.32,f=-0.32) USER MOD Single : A 8 HIS : no HD1:sc= -0.216 X(o=-0.22,f=0) USER MOD Single : A 11 GLN : amide:sc= -0.342 K(o=-0.34,f=-4!) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0129 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+ -178:sc= 0 (180deg=-0.00605) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 K(o=0,f=-0.85) USER MOD Single : A 39 THR OG1 : rot 22:sc= 0.0692 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.364 14.044 30.959 1.00 0.00 N ATOM 2 CA GLY A 1 19.461 14.170 31.933 1.00 0.00 C ATOM 3 C GLY A 1 20.816 14.105 31.249 1.00 0.00 C ATOM 4 O GLY A 1 20.927 14.362 30.049 1.00 0.00 O ATOM 0 H1 GLY A 1 17.635 14.758 31.162 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.734 14.191 29.998 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.946 13.094 31.027 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.367 15.114 32.470 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.386 13.374 32.673 1.00 0.00 H new ATOM 10 N GLY A 2 21.863 13.749 31.997 1.00 0.00 N ATOM 11 CA GLY A 2 23.228 13.584 31.485 1.00 0.00 C ATOM 12 C GLY A 2 23.959 14.908 31.227 1.00 0.00 C ATOM 13 O GLY A 2 24.311 15.615 32.170 1.00 0.00 O ATOM 0 H GLY A 2 21.785 13.563 32.997 1.00 0.00 H new ATOM 0 HA2 GLY A 2 23.804 12.995 32.198 1.00 0.00 H new ATOM 0 HA3 GLY A 2 23.191 13.014 30.557 1.00 0.00 H new ATOM 17 N CYS A 3 24.221 15.223 29.956 1.00 0.00 N ATOM 18 CA CYS A 3 24.903 16.443 29.501 1.00 0.00 C ATOM 19 C CYS A 3 24.114 17.144 28.377 1.00 0.00 C ATOM 20 O CYS A 3 23.158 16.580 27.829 1.00 0.00 O ATOM 21 CB CYS A 3 26.321 16.072 29.040 1.00 0.00 C ATOM 22 SG CYS A 3 26.384 15.128 27.491 1.00 0.00 S ATOM 0 H CYS A 3 23.954 14.613 29.183 1.00 0.00 H new ATOM 0 HA CYS A 3 24.964 17.151 30.327 1.00 0.00 H new ATOM 0 HB2 CYS A 3 26.901 16.987 28.917 1.00 0.00 H new ATOM 0 HB3 CYS A 3 26.805 15.491 29.825 1.00 0.00 H new ATOM 27 N ILE A 4 24.511 18.367 28.014 1.00 0.00 N ATOM 28 CA ILE A 4 24.006 19.053 26.815 1.00 0.00 C ATOM 29 C ILE A 4 24.651 18.428 25.570 1.00 0.00 C ATOM 30 O ILE A 4 25.879 18.355 25.485 1.00 0.00 O ATOM 31 CB ILE A 4 24.283 20.574 26.869 1.00 0.00 C ATOM 32 CG1 ILE A 4 23.793 21.252 28.169 1.00 0.00 C ATOM 33 CG2 ILE A 4 23.673 21.257 25.633 1.00 0.00 C ATOM 34 CD1 ILE A 4 22.286 21.150 28.438 1.00 0.00 C ATOM 0 H ILE A 4 25.192 18.912 28.542 1.00 0.00 H new ATOM 0 HA ILE A 4 22.924 18.927 26.770 1.00 0.00 H new ATOM 0 HB ILE A 4 25.366 20.696 26.866 1.00 0.00 H new ATOM 0 HG12 ILE A 4 24.326 20.811 29.012 1.00 0.00 H new ATOM 0 HG13 ILE A 4 24.068 22.306 28.135 1.00 0.00 H new ATOM 0 HG21 ILE A 4 23.870 22.328 25.675 1.00 0.00 H new ATOM 0 HG22 ILE A 4 24.119 20.841 24.730 1.00 0.00 H new ATOM 0 HG23 ILE A 4 22.597 21.087 25.617 1.00 0.00 H new ATOM 0 HD11 ILE A 4 22.048 21.657 29.373 1.00 0.00 H new ATOM 0 HD12 ILE A 4 21.738 21.619 27.621 1.00 0.00 H new ATOM 0 HD13 ILE A 4 22.000 20.101 28.512 1.00 0.00 H new ATOM 46 N LYS A 5 23.854 17.984 24.593 1.00 0.00 N ATOM 47 CA LYS A 5 24.361 17.461 23.311 1.00 0.00 C ATOM 48 C LYS A 5 24.842 18.606 22.396 1.00 0.00 C ATOM 49 O LYS A 5 24.323 19.720 22.448 1.00 0.00 O ATOM 50 CB LYS A 5 23.291 16.585 22.630 1.00 0.00 C ATOM 51 CG LYS A 5 22.802 15.380 23.462 1.00 0.00 C ATOM 52 CD LYS A 5 23.836 14.282 23.770 1.00 0.00 C ATOM 53 CE LYS A 5 24.358 13.591 22.503 1.00 0.00 C ATOM 54 NZ LYS A 5 24.943 12.261 22.798 1.00 0.00 N1+ ATOM 0 H LYS A 5 22.837 17.975 24.665 1.00 0.00 H new ATOM 0 HA LYS A 5 25.228 16.830 23.508 1.00 0.00 H new ATOM 0 HB2 LYS A 5 22.432 17.211 22.387 1.00 0.00 H new ATOM 0 HB3 LYS A 5 23.693 16.216 21.687 1.00 0.00 H new ATOM 0 HG2 LYS A 5 22.414 15.756 24.409 1.00 0.00 H new ATOM 0 HG3 LYS A 5 21.966 14.921 22.935 1.00 0.00 H new ATOM 0 HD2 LYS A 5 24.674 14.719 24.312 1.00 0.00 H new ATOM 0 HD3 LYS A 5 23.385 13.537 24.426 1.00 0.00 H new ATOM 0 HE2 LYS A 5 23.542 13.478 21.789 1.00 0.00 H new ATOM 0 HE3 LYS A 5 25.111 14.222 22.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 25.284 11.828 21.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 25.738 12.370 23.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 24.218 11.650 23.226 1.00 0.00 H new ATOM 68 N TRP A 6 25.818 18.346 21.528 1.00 0.00 N ATOM 69 CA TRP A 6 26.350 19.339 20.580 1.00 0.00 C ATOM 70 C TRP A 6 25.243 19.927 19.682 1.00 0.00 C ATOM 71 O TRP A 6 24.350 19.198 19.253 1.00 0.00 O ATOM 72 CB TRP A 6 27.455 18.692 19.740 1.00 0.00 C ATOM 73 CG TRP A 6 28.140 19.608 18.777 1.00 0.00 C ATOM 74 CD1 TRP A 6 27.927 19.643 17.442 1.00 0.00 C ATOM 75 CD2 TRP A 6 29.155 20.624 19.048 1.00 0.00 C ATOM 76 NE1 TRP A 6 28.738 20.604 16.870 1.00 0.00 N ATOM 77 CE2 TRP A 6 29.545 21.211 17.806 1.00 0.00 C ATOM 78 CE3 TRP A 6 29.798 21.101 20.212 1.00 0.00 C ATOM 79 CZ2 TRP A 6 30.537 22.196 17.716 1.00 0.00 C ATOM 80 CZ3 TRP A 6 30.782 22.106 20.136 1.00 0.00 C ATOM 81 CH2 TRP A 6 31.163 22.639 18.893 1.00 0.00 C ATOM 0 H TRP A 6 26.270 17.434 21.458 1.00 0.00 H new ATOM 0 HA TRP A 6 26.766 20.172 21.147 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.203 18.273 20.413 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.026 17.860 19.183 1.00 0.00 H new ATOM 0 HD1 TRP A 6 27.230 19.016 16.906 1.00 0.00 H new ATOM 0 HE1 TRP A 6 28.739 20.835 15.877 1.00 0.00 H new ATOM 0 HE3 TRP A 6 29.531 20.689 21.174 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 30.816 22.608 16.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 31.247 22.470 21.040 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.938 23.390 18.842 1.00 0.00 H new ATOM 92 N ASN A 7 25.282 21.236 19.405 1.00 0.00 N ATOM 93 CA ASN A 7 24.237 21.998 18.691 1.00 0.00 C ATOM 94 C ASN A 7 22.854 22.076 19.398 1.00 0.00 C ATOM 95 O ASN A 7 21.914 22.655 18.846 1.00 0.00 O ATOM 96 CB ASN A 7 24.178 21.553 17.209 1.00 0.00 C ATOM 97 CG ASN A 7 23.314 22.463 16.350 1.00 0.00 C ATOM 98 OD1 ASN A 7 23.544 23.663 16.253 1.00 0.00 O ATOM 99 ND2 ASN A 7 22.294 21.938 15.715 1.00 0.00 N ATOM 0 H ASN A 7 26.071 21.821 19.681 1.00 0.00 H new ATOM 0 HA ASN A 7 24.543 23.044 18.718 1.00 0.00 H new ATOM 0 HB2 ASN A 7 25.189 21.530 16.802 1.00 0.00 H new ATOM 0 HB3 ASN A 7 23.790 20.536 17.156 1.00 0.00 H new ATOM 0 HD21 ASN A 7 21.692 22.528 15.141 1.00 0.00 H new ATOM 0 HD22 ASN A 7 22.102 20.939 15.795 1.00 0.00 H new ATOM 106 N HIS A 8 22.700 21.554 20.620 1.00 0.00 N ATOM 107 CA HIS A 8 21.511 21.789 21.459 1.00 0.00 C ATOM 108 C HIS A 8 21.743 22.944 22.443 1.00 0.00 C ATOM 109 O HIS A 8 22.880 23.336 22.726 1.00 0.00 O ATOM 110 CB HIS A 8 21.058 20.499 22.162 1.00 0.00 C ATOM 111 CG HIS A 8 20.521 19.466 21.204 1.00 0.00 C ATOM 112 ND1 HIS A 8 19.170 19.259 20.915 1.00 0.00 N ATOM 113 CD2 HIS A 8 21.262 18.657 20.398 1.00 0.00 C ATOM 114 CE1 HIS A 8 19.135 18.353 19.921 1.00 0.00 C ATOM 115 NE2 HIS A 8 20.380 17.968 19.597 1.00 0.00 N ATOM 0 H HIS A 8 23.397 20.954 21.060 1.00 0.00 H new ATOM 0 HA HIS A 8 20.693 22.093 20.806 1.00 0.00 H new ATOM 0 HB2 HIS A 8 21.899 20.076 22.711 1.00 0.00 H new ATOM 0 HB3 HIS A 8 20.289 20.742 22.895 1.00 0.00 H new ATOM 0 HD2 HIS A 8 22.339 18.572 20.389 1.00 0.00 H new ATOM 0 HE1 HIS A 8 18.234 17.987 19.451 1.00 0.00 H new ATOM 0 HE2 HIS A 8 20.629 17.284 18.882 1.00 0.00 H new ATOM 123 N SER A 9 20.647 23.533 22.916 1.00 0.00 N ATOM 124 CA SER A 9 20.647 24.674 23.832 1.00 0.00 C ATOM 125 C SER A 9 21.289 24.357 25.191 1.00 0.00 C ATOM 126 O SER A 9 21.066 23.287 25.761 1.00 0.00 O ATOM 127 CB SER A 9 19.213 25.182 24.006 1.00 0.00 C ATOM 128 OG SER A 9 19.179 26.283 24.890 1.00 0.00 O ATOM 0 H SER A 9 19.708 23.222 22.667 1.00 0.00 H new ATOM 0 HA SER A 9 21.265 25.454 23.388 1.00 0.00 H new ATOM 0 HB2 SER A 9 18.805 25.473 23.038 1.00 0.00 H new ATOM 0 HB3 SER A 9 18.582 24.381 24.390 1.00 0.00 H new ATOM 0 HG SER A 9 18.253 26.585 25.000 1.00 0.00 H new ATOM 134 N CYS A 10 22.050 25.326 25.709 1.00 0.00 N ATOM 135 CA CYS A 10 22.699 25.343 27.031 1.00 0.00 C ATOM 136 C CYS A 10 22.291 26.575 27.872 1.00 0.00 C ATOM 137 O CYS A 10 22.919 26.904 28.879 1.00 0.00 O ATOM 138 CB CYS A 10 24.221 25.237 26.841 1.00 0.00 C ATOM 139 SG CYS A 10 24.933 26.437 25.682 1.00 0.00 S ATOM 0 H CYS A 10 22.244 26.178 25.183 1.00 0.00 H new ATOM 0 HA CYS A 10 22.356 24.482 27.605 1.00 0.00 H new ATOM 0 HB2 CYS A 10 24.703 25.361 27.811 1.00 0.00 H new ATOM 0 HB3 CYS A 10 24.460 24.232 26.493 1.00 0.00 H new ATOM 144 N GLN A 11 21.243 27.288 27.458 1.00 0.00 N ATOM 145 CA GLN A 11 20.667 28.435 28.163 1.00 0.00 C ATOM 146 C GLN A 11 19.799 28.007 29.368 1.00 0.00 C ATOM 147 O GLN A 11 19.134 26.971 29.330 1.00 0.00 O ATOM 148 CB GLN A 11 19.898 29.256 27.115 1.00 0.00 C ATOM 149 CG GLN A 11 18.990 30.386 27.614 1.00 0.00 C ATOM 150 CD GLN A 11 19.657 31.482 28.441 1.00 0.00 C ATOM 151 OE1 GLN A 11 20.789 31.387 28.899 1.00 0.00 O ATOM 152 NE2 GLN A 11 18.960 32.575 28.630 1.00 0.00 N ATOM 0 H GLN A 11 20.753 27.075 26.589 1.00 0.00 H new ATOM 0 HA GLN A 11 21.448 29.050 28.611 1.00 0.00 H new ATOM 0 HB2 GLN A 11 20.626 29.690 26.430 1.00 0.00 H new ATOM 0 HB3 GLN A 11 19.285 28.567 26.534 1.00 0.00 H new ATOM 0 HG2 GLN A 11 18.518 30.851 26.749 1.00 0.00 H new ATOM 0 HG3 GLN A 11 18.193 29.944 28.213 1.00 0.00 H new ATOM 0 HE21 GLN A 11 18.018 32.651 28.247 1.00 0.00 H new ATOM 0 HE22 GLN A 11 19.360 33.350 29.160 1.00 0.00 H new ATOM 161 N THR A 12 19.778 28.810 30.435 1.00 0.00 N ATOM 162 CA THR A 12 18.964 28.590 31.654 1.00 0.00 C ATOM 163 C THR A 12 19.153 27.187 32.270 1.00 0.00 C ATOM 164 O THR A 12 18.186 26.509 32.632 1.00 0.00 O ATOM 165 CB THR A 12 17.466 28.927 31.443 1.00 0.00 C ATOM 166 OG1 THR A 12 17.272 30.020 30.572 1.00 0.00 O ATOM 167 CG2 THR A 12 16.769 29.327 32.746 1.00 0.00 C ATOM 0 H THR A 12 20.341 29.659 30.485 1.00 0.00 H new ATOM 0 HA THR A 12 19.350 29.300 32.386 1.00 0.00 H new ATOM 0 HB THR A 12 17.047 28.010 31.028 1.00 0.00 H new ATOM 0 HG1 THR A 12 16.312 30.191 30.471 1.00 0.00 H new ATOM 0 HG21 THR A 12 15.722 29.553 32.544 1.00 0.00 H new ATOM 0 HG22 THR A 12 16.832 28.505 33.459 1.00 0.00 H new ATOM 0 HG23 THR A 12 17.256 30.208 33.164 1.00 0.00 H new ATOM 175 N THR A 13 20.396 26.702 32.363 1.00 0.00 N ATOM 176 CA THR A 13 20.727 25.411 32.999 1.00 0.00 C ATOM 177 C THR A 13 22.151 25.379 33.559 1.00 0.00 C ATOM 178 O THR A 13 23.057 26.008 33.007 1.00 0.00 O ATOM 179 CB THR A 13 20.481 24.234 32.040 1.00 0.00 C ATOM 180 OG1 THR A 13 20.702 23.029 32.729 1.00 0.00 O ATOM 181 CG2 THR A 13 21.377 24.223 30.803 1.00 0.00 C ATOM 0 H THR A 13 21.211 27.194 31.998 1.00 0.00 H new ATOM 0 HA THR A 13 20.053 25.302 33.848 1.00 0.00 H new ATOM 0 HB THR A 13 19.453 24.347 31.694 1.00 0.00 H new ATOM 0 HG1 THR A 13 20.546 22.273 32.125 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.133 23.359 30.185 1.00 0.00 H new ATOM 0 HG22 THR A 13 21.217 25.136 30.230 1.00 0.00 H new ATOM 0 HG23 THR A 13 22.421 24.166 31.111 1.00 0.00 H new ATOM 189 N THR A 14 22.357 24.654 34.662 1.00 0.00 N ATOM 190 CA THR A 14 23.646 24.546 35.376 1.00 0.00 C ATOM 191 C THR A 14 24.513 23.366 34.891 1.00 0.00 C ATOM 192 O THR A 14 25.716 23.334 35.169 1.00 0.00 O ATOM 193 CB THR A 14 23.406 24.462 36.900 1.00 0.00 C ATOM 194 OG1 THR A 14 22.466 25.433 37.310 1.00 0.00 O ATOM 195 CG2 THR A 14 24.657 24.736 37.734 1.00 0.00 C ATOM 0 H THR A 14 21.615 24.108 35.100 1.00 0.00 H new ATOM 0 HA THR A 14 24.210 25.450 35.147 1.00 0.00 H new ATOM 0 HB THR A 14 23.064 23.441 37.067 1.00 0.00 H new ATOM 0 HG1 THR A 14 22.325 25.364 38.277 1.00 0.00 H new ATOM 0 HG21 THR A 14 24.412 24.660 38.793 1.00 0.00 H new ATOM 0 HG22 THR A 14 25.427 24.005 37.486 1.00 0.00 H new ATOM 0 HG23 THR A 14 25.026 25.739 37.518 1.00 0.00 H new ATOM 203 N LEU A 15 23.947 22.397 34.156 1.00 0.00 N ATOM 204 CA LEU A 15 24.709 21.293 33.545 1.00 0.00 C ATOM 205 C LEU A 15 25.396 21.725 32.230 1.00 0.00 C ATOM 206 O LEU A 15 24.974 22.691 31.592 1.00 0.00 O ATOM 207 CB LEU A 15 23.838 20.029 33.437 1.00 0.00 C ATOM 208 CG LEU A 15 22.728 20.077 32.366 1.00 0.00 C ATOM 209 CD1 LEU A 15 23.015 19.060 31.261 1.00 0.00 C ATOM 210 CD2 LEU A 15 21.375 19.719 32.980 1.00 0.00 C ATOM 0 H LEU A 15 22.946 22.355 33.967 1.00 0.00 H new ATOM 0 HA LEU A 15 25.536 21.025 34.202 1.00 0.00 H new ATOM 0 HB2 LEU A 15 24.487 19.179 33.225 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.376 19.843 34.406 1.00 0.00 H new ATOM 0 HG LEU A 15 22.704 21.088 31.960 1.00 0.00 H new ATOM 0 HD11 LEU A 15 22.225 19.104 30.512 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.972 19.292 30.793 1.00 0.00 H new ATOM 0 HD13 LEU A 15 23.054 18.058 31.689 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.604 19.758 32.210 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.420 18.713 33.398 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.135 20.430 33.770 1.00 0.00 H new ATOM 222 N LYS A 16 26.471 21.027 31.846 1.00 0.00 N ATOM 223 CA LYS A 16 27.420 21.436 30.788 1.00 0.00 C ATOM 224 C LYS A 16 27.407 20.517 29.556 1.00 0.00 C ATOM 225 O LYS A 16 26.748 19.474 29.549 1.00 0.00 O ATOM 226 CB LYS A 16 28.836 21.510 31.411 1.00 0.00 C ATOM 227 CG LYS A 16 28.905 22.339 32.713 1.00 0.00 C ATOM 228 CD LYS A 16 30.328 22.497 33.277 1.00 0.00 C ATOM 229 CE LYS A 16 31.223 23.434 32.456 1.00 0.00 C ATOM 230 NZ LYS A 16 30.836 24.859 32.603 1.00 0.00 N1+ ATOM 0 H LYS A 16 26.718 20.134 32.272 1.00 0.00 H new ATOM 0 HA LYS A 16 27.108 22.412 30.415 1.00 0.00 H new ATOM 0 HB2 LYS A 16 29.185 20.498 31.617 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.521 21.941 30.681 1.00 0.00 H new ATOM 0 HG2 LYS A 16 28.487 23.328 32.525 1.00 0.00 H new ATOM 0 HG3 LYS A 16 28.276 21.866 33.467 1.00 0.00 H new ATOM 0 HD2 LYS A 16 30.264 22.874 34.298 1.00 0.00 H new ATOM 0 HD3 LYS A 16 30.798 21.515 33.329 1.00 0.00 H new ATOM 0 HE2 LYS A 16 32.260 23.308 32.768 1.00 0.00 H new ATOM 0 HE3 LYS A 16 31.171 23.153 31.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 31.470 25.452 32.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 29.856 24.988 32.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 30.911 25.138 33.602 1.00 0.00 H new ATOM 244 N CYS A 17 28.151 20.889 28.511 1.00 0.00 N ATOM 245 CA CYS A 17 28.449 20.000 27.373 1.00 0.00 C ATOM 246 C CYS A 17 29.193 18.721 27.843 1.00 0.00 C ATOM 247 O CYS A 17 29.861 18.735 28.885 1.00 0.00 O ATOM 248 CB CYS A 17 29.319 20.750 26.351 1.00 0.00 C ATOM 249 SG CYS A 17 28.625 22.221 25.533 1.00 0.00 S ATOM 0 H CYS A 17 28.567 21.816 28.425 1.00 0.00 H new ATOM 0 HA CYS A 17 27.506 19.701 26.915 1.00 0.00 H new ATOM 0 HB2 CYS A 17 30.236 21.053 26.856 1.00 0.00 H new ATOM 0 HB3 CYS A 17 29.602 20.041 25.573 1.00 0.00 H new ATOM 254 N CYS A 18 29.112 17.622 27.084 1.00 0.00 N ATOM 255 CA CYS A 18 29.949 16.432 27.302 1.00 0.00 C ATOM 256 C CYS A 18 31.382 16.663 26.782 1.00 0.00 C ATOM 257 O CYS A 18 31.575 17.311 25.750 1.00 0.00 O ATOM 258 CB CYS A 18 29.339 15.208 26.597 1.00 0.00 C ATOM 259 SG CYS A 18 28.185 14.190 27.559 1.00 0.00 S ATOM 0 H CYS A 18 28.465 17.531 26.301 1.00 0.00 H new ATOM 0 HA CYS A 18 29.990 16.246 28.375 1.00 0.00 H new ATOM 0 HB2 CYS A 18 28.820 15.556 25.704 1.00 0.00 H new ATOM 0 HB3 CYS A 18 30.156 14.569 26.262 1.00 0.00 H new ATOM 264 N GLY A 19 32.377 16.054 27.433 1.00 0.00 N ATOM 265 CA GLY A 19 33.793 16.117 27.036 1.00 0.00 C ATOM 266 C GLY A 19 34.568 17.319 27.605 1.00 0.00 C ATOM 267 O GLY A 19 34.000 18.375 27.899 1.00 0.00 O ATOM 0 H GLY A 19 32.221 15.491 28.269 1.00 0.00 H new ATOM 0 HA2 GLY A 19 34.287 15.199 27.356 1.00 0.00 H new ATOM 0 HA3 GLY A 19 33.850 16.147 25.948 1.00 0.00 H new ATOM 271 N LYS A 20 35.884 17.139 27.770 1.00 0.00 N ATOM 272 CA LYS A 20 36.811 18.042 28.487 1.00 0.00 C ATOM 273 C LYS A 20 36.962 19.446 27.881 1.00 0.00 C ATOM 274 O LYS A 20 37.069 20.417 28.634 1.00 0.00 O ATOM 275 CB LYS A 20 38.167 17.313 28.555 1.00 0.00 C ATOM 276 CG LYS A 20 39.304 18.084 29.249 1.00 0.00 C ATOM 277 CD LYS A 20 40.545 17.180 29.340 1.00 0.00 C ATOM 278 CE LYS A 20 41.784 17.878 29.914 1.00 0.00 C ATOM 279 NZ LYS A 20 42.301 18.940 29.019 1.00 0.00 N1+ ATOM 0 H LYS A 20 36.361 16.321 27.391 1.00 0.00 H new ATOM 0 HA LYS A 20 36.395 18.243 29.474 1.00 0.00 H new ATOM 0 HB2 LYS A 20 38.024 16.366 29.076 1.00 0.00 H new ATOM 0 HB3 LYS A 20 38.482 17.074 27.539 1.00 0.00 H new ATOM 0 HG2 LYS A 20 39.539 18.990 28.690 1.00 0.00 H new ATOM 0 HG3 LYS A 20 38.993 18.396 30.246 1.00 0.00 H new ATOM 0 HD2 LYS A 20 40.308 16.316 29.960 1.00 0.00 H new ATOM 0 HD3 LYS A 20 40.781 16.803 28.345 1.00 0.00 H new ATOM 0 HE2 LYS A 20 41.537 18.312 30.883 1.00 0.00 H new ATOM 0 HE3 LYS A 20 42.567 17.139 30.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 43.158 19.358 29.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 42.531 18.530 28.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 41.577 19.678 28.902 1.00 0.00 H new ATOM 293 N CYS A 21 37.009 19.556 26.551 1.00 0.00 N ATOM 294 CA CYS A 21 37.308 20.802 25.824 1.00 0.00 C ATOM 295 C CYS A 21 36.063 21.525 25.265 1.00 0.00 C ATOM 296 O CYS A 21 36.175 22.640 24.749 1.00 0.00 O ATOM 297 CB CYS A 21 38.277 20.466 24.682 1.00 0.00 C ATOM 298 SG CYS A 21 39.835 19.673 25.178 1.00 0.00 S ATOM 0 H CYS A 21 36.837 18.765 25.931 1.00 0.00 H new ATOM 0 HA CYS A 21 37.749 21.498 26.538 1.00 0.00 H new ATOM 0 HB2 CYS A 21 37.765 19.811 23.977 1.00 0.00 H new ATOM 0 HB3 CYS A 21 38.513 21.386 24.148 1.00 0.00 H new ATOM 303 N VAL A 22 34.895 20.877 25.319 1.00 0.00 N ATOM 304 CA VAL A 22 33.641 21.340 24.700 1.00 0.00 C ATOM 305 C VAL A 22 32.940 22.366 25.598 1.00 0.00 C ATOM 306 O VAL A 22 32.912 22.206 26.815 1.00 0.00 O ATOM 307 CB VAL A 22 32.709 20.151 24.387 1.00 0.00 C ATOM 308 CG1 VAL A 22 31.571 20.564 23.449 1.00 0.00 C ATOM 309 CG2 VAL A 22 33.447 18.994 23.697 1.00 0.00 C ATOM 0 H VAL A 22 34.789 19.989 25.809 1.00 0.00 H new ATOM 0 HA VAL A 22 33.888 21.828 23.757 1.00 0.00 H new ATOM 0 HB VAL A 22 32.324 19.828 25.354 1.00 0.00 H new ATOM 0 HG11 VAL A 22 30.933 19.703 23.249 1.00 0.00 H new ATOM 0 HG12 VAL A 22 30.981 21.351 23.918 1.00 0.00 H new ATOM 0 HG13 VAL A 22 31.988 20.932 22.512 1.00 0.00 H new ATOM 0 HG21 VAL A 22 32.747 18.183 23.499 1.00 0.00 H new ATOM 0 HG22 VAL A 22 33.873 19.344 22.757 1.00 0.00 H new ATOM 0 HG23 VAL A 22 34.246 18.634 24.346 1.00 0.00 H new ATOM 319 N VAL A 23 32.360 23.418 25.012 1.00 0.00 N ATOM 320 CA VAL A 23 31.851 24.595 25.745 1.00 0.00 C ATOM 321 C VAL A 23 30.582 25.203 25.122 1.00 0.00 C ATOM 322 O VAL A 23 30.275 24.995 23.949 1.00 0.00 O ATOM 323 CB VAL A 23 32.957 25.668 25.902 1.00 0.00 C ATOM 324 CG1 VAL A 23 33.876 25.376 27.093 1.00 0.00 C ATOM 325 CG2 VAL A 23 33.845 25.818 24.657 1.00 0.00 C ATOM 0 H VAL A 23 32.226 23.483 24.003 1.00 0.00 H new ATOM 0 HA VAL A 23 31.562 24.236 26.733 1.00 0.00 H new ATOM 0 HB VAL A 23 32.409 26.597 26.061 1.00 0.00 H new ATOM 0 HG11 VAL A 23 34.636 26.154 27.165 1.00 0.00 H new ATOM 0 HG12 VAL A 23 33.288 25.357 28.010 1.00 0.00 H new ATOM 0 HG13 VAL A 23 34.358 24.409 26.952 1.00 0.00 H new ATOM 0 HG21 VAL A 23 34.597 26.586 24.837 1.00 0.00 H new ATOM 0 HG22 VAL A 23 34.338 24.869 24.445 1.00 0.00 H new ATOM 0 HG23 VAL A 23 33.230 26.105 23.804 1.00 0.00 H new ATOM 335 N CYS A 24 29.828 25.950 25.932 1.00 0.00 N ATOM 336 CA CYS A 24 28.604 26.675 25.572 1.00 0.00 C ATOM 337 C CYS A 24 28.905 28.105 25.074 1.00 0.00 C ATOM 338 O CYS A 24 29.617 28.853 25.750 1.00 0.00 O ATOM 339 CB CYS A 24 27.722 26.687 26.831 1.00 0.00 C ATOM 340 SG CYS A 24 26.173 27.621 26.768 1.00 0.00 S ATOM 0 H CYS A 24 30.069 26.073 26.916 1.00 0.00 H new ATOM 0 HA CYS A 24 28.095 26.183 24.743 1.00 0.00 H new ATOM 0 HB2 CYS A 24 27.480 25.654 27.080 1.00 0.00 H new ATOM 0 HB3 CYS A 24 28.318 27.082 27.654 1.00 0.00 H new ATOM 345 N TYR A 25 28.341 28.530 23.938 1.00 0.00 N ATOM 346 CA TYR A 25 28.523 29.882 23.374 1.00 0.00 C ATOM 347 C TYR A 25 27.182 30.600 23.168 1.00 0.00 C ATOM 348 O TYR A 25 26.192 29.960 22.800 1.00 0.00 O ATOM 349 CB TYR A 25 29.325 29.812 22.065 1.00 0.00 C ATOM 350 CG TYR A 25 29.861 31.153 21.595 1.00 0.00 C ATOM 351 CD1 TYR A 25 29.076 31.983 20.773 1.00 0.00 C ATOM 352 CD2 TYR A 25 31.146 31.576 21.991 1.00 0.00 C ATOM 353 CE1 TYR A 25 29.564 33.235 20.354 1.00 0.00 C ATOM 354 CE2 TYR A 25 31.649 32.819 21.554 1.00 0.00 C ATOM 355 CZ TYR A 25 30.859 33.651 20.728 1.00 0.00 C ATOM 356 OH TYR A 25 31.335 34.851 20.294 1.00 0.00 O ATOM 0 H TYR A 25 27.734 27.938 23.371 1.00 0.00 H new ATOM 0 HA TYR A 25 29.090 30.471 24.095 1.00 0.00 H new ATOM 0 HB2 TYR A 25 30.161 29.125 22.200 1.00 0.00 H new ATOM 0 HB3 TYR A 25 28.690 29.392 21.284 1.00 0.00 H new ATOM 0 HD1 TYR A 25 28.094 31.658 20.462 1.00 0.00 H new ATOM 0 HD2 TYR A 25 31.747 30.947 22.631 1.00 0.00 H new ATOM 0 HE1 TYR A 25 28.946 33.878 19.745 1.00 0.00 H new ATOM 0 HE2 TYR A 25 32.638 33.135 21.850 1.00 0.00 H new ATOM 0 HH TYR A 25 32.241 34.988 20.641 1.00 0.00 H new ATOM 366 N CYS A 26 27.149 31.922 23.368 1.00 0.00 N ATOM 367 CA CYS A 26 25.915 32.709 23.421 1.00 0.00 C ATOM 368 C CYS A 26 25.824 33.826 22.362 1.00 0.00 C ATOM 369 O CYS A 26 26.726 34.654 22.247 1.00 0.00 O ATOM 370 CB CYS A 26 25.772 33.288 24.833 1.00 0.00 C ATOM 371 SG CYS A 26 25.756 32.076 26.183 1.00 0.00 S ATOM 0 H CYS A 26 27.991 32.482 23.499 1.00 0.00 H new ATOM 0 HA CYS A 26 25.092 32.035 23.185 1.00 0.00 H new ATOM 0 HB2 CYS A 26 26.592 33.985 25.005 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.849 33.866 24.877 1.00 0.00 H new ATOM 376 N HIS A 27 24.707 33.861 21.622 1.00 0.00 N ATOM 377 CA HIS A 27 24.252 34.936 20.718 1.00 0.00 C ATOM 378 C HIS A 27 22.786 34.683 20.301 1.00 0.00 C ATOM 379 O HIS A 27 22.282 33.574 20.479 1.00 0.00 O ATOM 380 CB HIS A 27 25.154 35.052 19.474 1.00 0.00 C ATOM 381 CG HIS A 27 24.993 33.951 18.458 1.00 0.00 C ATOM 382 ND1 HIS A 27 24.237 34.046 17.286 1.00 0.00 N ATOM 383 CD2 HIS A 27 25.508 32.693 18.550 1.00 0.00 C ATOM 384 CE1 HIS A 27 24.326 32.842 16.695 1.00 0.00 C ATOM 385 NE2 HIS A 27 25.080 32.011 17.433 1.00 0.00 N ATOM 0 H HIS A 27 24.047 33.084 21.638 1.00 0.00 H new ATOM 0 HA HIS A 27 24.316 35.882 21.256 1.00 0.00 H new ATOM 0 HB2 HIS A 27 24.952 36.006 18.987 1.00 0.00 H new ATOM 0 HB3 HIS A 27 26.194 35.074 19.800 1.00 0.00 H new ATOM 0 HD2 HIS A 27 26.130 32.306 19.344 1.00 0.00 H new ATOM 0 HE1 HIS A 27 23.857 32.580 15.758 1.00 0.00 H new ATOM 0 HE2 HIS A 27 25.298 31.041 17.205 1.00 0.00 H new ATOM 393 N THR A 28 22.102 35.676 19.718 1.00 0.00 N ATOM 394 CA THR A 28 20.719 35.586 19.183 1.00 0.00 C ATOM 395 C THR A 28 19.683 35.047 20.201 1.00 0.00 C ATOM 396 O THR A 28 19.333 33.866 20.139 1.00 0.00 O ATOM 397 CB THR A 28 20.667 34.770 17.872 1.00 0.00 C ATOM 398 OG1 THR A 28 21.662 35.184 16.967 1.00 0.00 O ATOM 399 CG2 THR A 28 19.342 34.948 17.130 1.00 0.00 C ATOM 0 H THR A 28 22.505 36.605 19.597 1.00 0.00 H new ATOM 0 HA THR A 28 20.430 36.615 18.970 1.00 0.00 H new ATOM 0 HB THR A 28 20.806 33.734 18.181 1.00 0.00 H new ATOM 0 HG1 THR A 28 22.544 34.939 17.316 1.00 0.00 H new ATOM 0 HG21 THR A 28 19.354 34.355 16.216 1.00 0.00 H new ATOM 0 HG22 THR A 28 18.521 34.617 17.766 1.00 0.00 H new ATOM 0 HG23 THR A 28 19.204 36.000 16.878 1.00 0.00 H new ATOM 407 N PRO A 29 19.165 35.878 21.134 1.00 0.00 N ATOM 408 CA PRO A 29 18.301 35.448 22.248 1.00 0.00 C ATOM 409 C PRO A 29 17.008 34.680 21.922 1.00 0.00 C ATOM 410 O PRO A 29 16.479 34.002 22.808 1.00 0.00 O ATOM 411 CB PRO A 29 17.952 36.733 23.000 1.00 0.00 C ATOM 412 CG PRO A 29 19.177 37.610 22.774 1.00 0.00 C ATOM 413 CD PRO A 29 19.562 37.268 21.337 1.00 0.00 C ATOM 0 HA PRO A 29 18.868 34.704 22.807 1.00 0.00 H new ATOM 0 HB2 PRO A 29 17.047 37.196 22.608 1.00 0.00 H new ATOM 0 HB3 PRO A 29 17.780 36.546 24.060 1.00 0.00 H new ATOM 0 HG2 PRO A 29 18.946 38.669 22.892 1.00 0.00 H new ATOM 0 HG3 PRO A 29 19.978 37.378 23.476 1.00 0.00 H new ATOM 0 HD2 PRO A 29 19.056 37.926 20.630 1.00 0.00 H new ATOM 0 HD3 PRO A 29 20.633 37.395 21.179 1.00 0.00 H new ATOM 421 N TRP A 30 16.474 34.791 20.701 1.00 0.00 N ATOM 422 CA TRP A 30 15.196 34.191 20.298 1.00 0.00 C ATOM 423 C TRP A 30 15.143 32.671 20.538 1.00 0.00 C ATOM 424 O TRP A 30 15.940 31.918 19.969 1.00 0.00 O ATOM 425 CB TRP A 30 14.944 34.511 18.822 1.00 0.00 C ATOM 426 CG TRP A 30 13.612 34.075 18.316 1.00 0.00 C ATOM 427 CD1 TRP A 30 13.350 32.916 17.676 1.00 0.00 C ATOM 428 CD2 TRP A 30 12.332 34.765 18.426 1.00 0.00 C ATOM 429 NE1 TRP A 30 12.000 32.835 17.402 1.00 0.00 N ATOM 430 CE2 TRP A 30 11.334 33.974 17.787 1.00 0.00 C ATOM 431 CE3 TRP A 30 11.918 35.993 18.982 1.00 0.00 C ATOM 432 CZ2 TRP A 30 10.004 34.398 17.661 1.00 0.00 C ATOM 433 CZ3 TRP A 30 10.582 36.419 18.879 1.00 0.00 C ATOM 434 CH2 TRP A 30 9.630 35.638 18.203 1.00 0.00 C ATOM 0 H TRP A 30 16.927 35.311 19.949 1.00 0.00 H new ATOM 0 HA TRP A 30 14.412 34.622 20.921 1.00 0.00 H new ATOM 0 HB2 TRP A 30 15.041 35.587 18.674 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.720 34.036 18.222 1.00 0.00 H new ATOM 0 HD1 TRP A 30 14.084 32.167 17.418 1.00 0.00 H new ATOM 0 HE1 TRP A 30 11.551 32.029 16.967 1.00 0.00 H new ATOM 0 HE3 TRP A 30 12.637 36.615 19.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 9.278 33.780 17.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 10.285 37.357 19.324 1.00 0.00 H new ATOM 0 HH2 TRP A 30 8.614 35.990 18.101 1.00 0.00 H new ATOM 445 N GLY A 31 14.227 32.199 21.387 1.00 0.00 N ATOM 446 CA GLY A 31 14.061 30.787 21.780 1.00 0.00 C ATOM 447 C GLY A 31 15.188 30.201 22.654 1.00 0.00 C ATOM 448 O GLY A 31 14.939 29.350 23.512 1.00 0.00 O ATOM 0 H GLY A 31 13.550 32.811 21.841 1.00 0.00 H new ATOM 0 HA2 GLY A 31 13.119 30.687 22.319 1.00 0.00 H new ATOM 0 HA3 GLY A 31 13.977 30.184 20.876 1.00 0.00 H new ATOM 452 N THR A 32 16.426 30.668 22.493 1.00 0.00 N ATOM 453 CA THR A 32 17.572 30.386 23.368 1.00 0.00 C ATOM 454 C THR A 32 18.724 31.348 23.092 1.00 0.00 C ATOM 455 O THR A 32 19.118 31.560 21.946 1.00 0.00 O ATOM 456 CB THR A 32 18.070 28.935 23.240 1.00 0.00 C ATOM 457 OG1 THR A 32 19.282 28.817 23.944 1.00 0.00 O ATOM 458 CG2 THR A 32 18.321 28.448 21.811 1.00 0.00 C ATOM 0 H THR A 32 16.672 31.281 21.716 1.00 0.00 H new ATOM 0 HA THR A 32 17.218 30.529 24.389 1.00 0.00 H new ATOM 0 HB THR A 32 17.267 28.317 23.641 1.00 0.00 H new ATOM 0 HG1 THR A 32 19.415 27.884 24.213 1.00 0.00 H new ATOM 0 HG21 THR A 32 18.669 27.415 21.834 1.00 0.00 H new ATOM 0 HG22 THR A 32 17.395 28.506 21.239 1.00 0.00 H new ATOM 0 HG23 THR A 32 19.078 29.075 21.341 1.00 0.00 H new ATOM 466 N ASN A 33 19.314 31.890 24.157 1.00 0.00 N ATOM 467 CA ASN A 33 20.501 32.738 24.092 1.00 0.00 C ATOM 468 C ASN A 33 21.805 31.984 23.784 1.00 0.00 C ATOM 469 O ASN A 33 22.770 32.657 23.420 1.00 0.00 O ATOM 470 CB ASN A 33 20.651 33.495 25.428 1.00 0.00 C ATOM 471 CG ASN A 33 19.547 34.499 25.717 1.00 0.00 C ATOM 472 OD1 ASN A 33 18.373 34.166 25.770 1.00 0.00 O ATOM 473 ND2 ASN A 33 19.878 35.754 25.902 1.00 0.00 N ATOM 0 H ASN A 33 18.972 31.748 25.108 1.00 0.00 H new ATOM 0 HA ASN A 33 20.345 33.421 23.257 1.00 0.00 H new ATOM 0 HB2 ASN A 33 20.684 32.768 26.240 1.00 0.00 H new ATOM 0 HB3 ASN A 33 21.608 34.017 25.428 1.00 0.00 H new ATOM 0 HD21 ASN A 33 19.156 36.450 26.090 1.00 0.00 H new ATOM 0 HD22 ASN A 33 20.858 36.035 25.858 1.00 0.00 H new ATOM 480 N CYS A 34 21.871 30.652 23.952 1.00 0.00 N ATOM 481 CA CYS A 34 23.133 29.899 23.914 1.00 0.00 C ATOM 482 C CYS A 34 22.985 28.436 23.445 1.00 0.00 C ATOM 483 O CYS A 34 22.112 27.709 23.926 1.00 0.00 O ATOM 484 CB CYS A 34 23.767 29.883 25.319 1.00 0.00 C ATOM 485 SG CYS A 34 23.828 31.420 26.286 1.00 0.00 S ATOM 0 H CYS A 34 21.051 30.069 24.118 1.00 0.00 H new ATOM 0 HA CYS A 34 23.759 30.413 23.184 1.00 0.00 H new ATOM 0 HB2 CYS A 34 23.229 29.144 25.913 1.00 0.00 H new ATOM 0 HB3 CYS A 34 24.790 29.522 25.212 1.00 0.00 H new ATOM 490 N ARG A 35 23.907 27.967 22.593 1.00 0.00 N ATOM 491 CA ARG A 35 24.054 26.565 22.139 1.00 0.00 C ATOM 492 C ARG A 35 25.428 25.993 22.518 1.00 0.00 C ATOM 493 O ARG A 35 26.400 26.738 22.643 1.00 0.00 O ATOM 494 CB ARG A 35 23.836 26.466 20.609 1.00 0.00 C ATOM 495 CG ARG A 35 22.461 25.930 20.177 1.00 0.00 C ATOM 496 CD ARG A 35 21.250 26.807 20.537 1.00 0.00 C ATOM 497 NE ARG A 35 21.207 28.077 19.787 1.00 0.00 N ATOM 498 CZ ARG A 35 20.857 28.251 18.525 1.00 0.00 C ATOM 499 NH1 ARG A 35 20.526 27.278 17.732 1.00 0.00 N1+ ATOM 500 NH2 ARG A 35 20.823 29.447 18.021 1.00 0.00 N ATOM 0 H ARG A 35 24.608 28.580 22.178 1.00 0.00 H new ATOM 0 HA ARG A 35 23.292 25.971 22.645 1.00 0.00 H new ATOM 0 HB2 ARG A 35 23.976 27.455 20.173 1.00 0.00 H new ATOM 0 HB3 ARG A 35 24.608 25.821 20.189 1.00 0.00 H new ATOM 0 HG2 ARG A 35 22.472 25.787 19.096 1.00 0.00 H new ATOM 0 HG3 ARG A 35 22.319 24.947 20.627 1.00 0.00 H new ATOM 0 HD2 ARG A 35 20.335 26.248 20.344 1.00 0.00 H new ATOM 0 HD3 ARG A 35 21.272 27.024 21.605 1.00 0.00 H new ATOM 0 HE ARG A 35 21.478 28.915 20.301 1.00 0.00 H new ATOM 0 HH11 ARG A 35 20.527 26.317 18.075 1.00 0.00 H new ATOM 0 HH12 ARG A 35 20.264 27.474 16.766 1.00 0.00 H new ATOM 0 HH21 ARG A 35 21.066 30.251 18.599 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.553 29.582 17.047 1.00 0.00 H new ATOM 514 N CYS A 36 25.514 24.671 22.685 1.00 0.00 N ATOM 515 CA CYS A 36 26.792 23.962 22.818 1.00 0.00 C ATOM 516 C CYS A 36 27.534 24.032 21.462 1.00 0.00 C ATOM 517 O CYS A 36 27.159 23.344 20.505 1.00 0.00 O ATOM 518 CB CYS A 36 26.525 22.532 23.318 1.00 0.00 C ATOM 519 SG CYS A 36 28.025 21.581 23.683 1.00 0.00 S ATOM 0 H CYS A 36 24.699 24.060 22.732 1.00 0.00 H new ATOM 0 HA CYS A 36 27.444 24.425 23.559 1.00 0.00 H new ATOM 0 HB2 CYS A 36 25.912 22.582 24.218 1.00 0.00 H new ATOM 0 HB3 CYS A 36 25.944 21.998 22.566 1.00 0.00 H new ATOM 524 N ASP A 37 28.514 24.937 21.354 1.00 0.00 N ATOM 525 CA ASP A 37 29.178 25.357 20.110 1.00 0.00 C ATOM 526 C ASP A 37 30.512 26.090 20.397 1.00 0.00 C ATOM 527 O ASP A 37 30.729 26.610 21.495 1.00 0.00 O ATOM 528 CB ASP A 37 28.219 26.285 19.323 1.00 0.00 C ATOM 529 CG ASP A 37 28.591 26.504 17.849 1.00 0.00 C ATOM 530 OD1 ASP A 37 29.479 25.804 17.310 1.00 0.00 O ATOM 531 OD2 ASP A 37 27.995 27.410 17.215 1.00 0.00 O1- ATOM 0 H ASP A 37 28.885 25.421 22.171 1.00 0.00 H new ATOM 0 HA ASP A 37 29.414 24.471 19.521 1.00 0.00 H new ATOM 0 HB2 ASP A 37 27.213 25.867 19.370 1.00 0.00 H new ATOM 0 HB3 ASP A 37 28.185 27.254 19.821 1.00 0.00 H new ATOM 536 N ARG A 38 31.387 26.200 19.388 1.00 0.00 N ATOM 537 CA ARG A 38 32.671 26.941 19.414 1.00 0.00 C ATOM 538 C ARG A 38 33.655 26.406 20.456 1.00 0.00 C ATOM 539 O ARG A 38 34.026 27.090 21.413 1.00 0.00 O ATOM 540 CB ARG A 38 32.449 28.461 19.477 1.00 0.00 C ATOM 541 CG ARG A 38 31.454 28.903 18.403 1.00 0.00 C ATOM 542 CD ARG A 38 31.432 30.424 18.274 1.00 0.00 C ATOM 543 NE ARG A 38 30.193 30.880 17.628 1.00 0.00 N ATOM 544 CZ ARG A 38 29.948 32.090 17.181 1.00 0.00 C ATOM 545 NH1 ARG A 38 30.838 33.031 17.193 1.00 0.00 N1+ ATOM 546 NH2 ARG A 38 28.773 32.389 16.723 1.00 0.00 N ATOM 0 H ARG A 38 31.218 25.756 18.485 1.00 0.00 H new ATOM 0 HA ARG A 38 33.167 26.753 18.462 1.00 0.00 H new ATOM 0 HB2 ARG A 38 32.076 28.739 20.463 1.00 0.00 H new ATOM 0 HB3 ARG A 38 33.398 28.979 19.337 1.00 0.00 H new ATOM 0 HG2 ARG A 38 31.724 28.457 17.446 1.00 0.00 H new ATOM 0 HG3 ARG A 38 30.457 28.541 18.654 1.00 0.00 H new ATOM 0 HD2 ARG A 38 31.520 30.878 19.261 1.00 0.00 H new ATOM 0 HD3 ARG A 38 32.293 30.756 17.693 1.00 0.00 H new ATOM 0 HE ARG A 38 29.451 30.189 17.516 1.00 0.00 H new ATOM 0 HH11 ARG A 38 31.772 32.845 17.560 1.00 0.00 H new ATOM 0 HH12 ARG A 38 30.605 33.958 16.836 1.00 0.00 H new ATOM 0 HH21 ARG A 38 28.036 31.684 16.709 1.00 0.00 H new ATOM 0 HH22 ARG A 38 28.585 33.330 16.376 1.00 0.00 H new ATOM 560 N THR A 39 34.049 25.152 20.259 1.00 0.00 N ATOM 561 CA THR A 39 34.976 24.402 21.132 1.00 0.00 C ATOM 562 C THR A 39 36.376 25.037 21.202 1.00 0.00 C ATOM 563 O THR A 39 36.739 25.858 20.348 1.00 0.00 O ATOM 564 CB THR A 39 35.039 22.920 20.714 1.00 0.00 C ATOM 565 OG1 THR A 39 35.611 22.175 21.756 1.00 0.00 O ATOM 566 CG2 THR A 39 35.885 22.652 19.471 1.00 0.00 C ATOM 0 H THR A 39 33.727 24.602 19.463 1.00 0.00 H new ATOM 0 HA THR A 39 34.575 24.453 22.144 1.00 0.00 H new ATOM 0 HB THR A 39 34.011 22.635 20.491 1.00 0.00 H new ATOM 0 HG1 THR A 39 35.516 22.665 22.599 1.00 0.00 H new ATOM 0 HG21 THR A 39 35.875 21.585 19.247 1.00 0.00 H new ATOM 0 HG22 THR A 39 35.474 23.204 18.625 1.00 0.00 H new ATOM 0 HG23 THR A 39 36.910 22.975 19.652 1.00 0.00 H new ATOM 574 N ARG A 40 37.179 24.678 22.214 1.00 0.00 N ATOM 575 CA ARG A 40 38.592 25.092 22.350 1.00 0.00 C ATOM 576 C ARG A 40 39.476 24.326 21.350 1.00 0.00 C ATOM 577 O ARG A 40 39.676 23.119 21.504 1.00 0.00 O ATOM 578 CB ARG A 40 39.051 24.868 23.805 1.00 0.00 C ATOM 579 CG ARG A 40 38.371 25.769 24.856 1.00 0.00 C ATOM 580 CD ARG A 40 38.795 27.250 24.784 1.00 0.00 C ATOM 581 NE ARG A 40 37.715 28.127 24.286 1.00 0.00 N ATOM 582 CZ ARG A 40 36.928 28.915 25.002 1.00 0.00 C ATOM 583 NH1 ARG A 40 37.044 29.071 26.287 1.00 0.00 N1+ ATOM 584 NH2 ARG A 40 35.969 29.586 24.437 1.00 0.00 N ATOM 0 H ARG A 40 36.863 24.080 22.978 1.00 0.00 H new ATOM 0 HA ARG A 40 38.688 26.153 22.118 1.00 0.00 H new ATOM 0 HB2 ARG A 40 38.868 23.827 24.070 1.00 0.00 H new ATOM 0 HB3 ARG A 40 40.128 25.026 23.857 1.00 0.00 H new ATOM 0 HG2 ARG A 40 37.290 25.705 24.729 1.00 0.00 H new ATOM 0 HG3 ARG A 40 38.599 25.385 25.850 1.00 0.00 H new ATOM 0 HD2 ARG A 40 39.102 27.585 25.775 1.00 0.00 H new ATOM 0 HD3 ARG A 40 39.664 27.344 24.133 1.00 0.00 H new ATOM 0 HE ARG A 40 37.558 28.125 23.278 1.00 0.00 H new ATOM 0 HH11 ARG A 40 37.772 28.572 26.798 1.00 0.00 H new ATOM 0 HH12 ARG A 40 36.407 29.693 26.785 1.00 0.00 H new ATOM 0 HH21 ARG A 40 35.816 29.509 23.431 1.00 0.00 H new ATOM 0 HH22 ARG A 40 35.369 30.190 24.999 1.00 0.00 H new ATOM 598 N LEU A 41 39.984 25.009 20.318 1.00 0.00 N ATOM 599 CA LEU A 41 40.701 24.424 19.169 1.00 0.00 C ATOM 600 C LEU A 41 42.091 23.827 19.491 1.00 0.00 C ATOM 601 O LEU A 41 42.579 22.974 18.748 1.00 0.00 O ATOM 602 CB LEU A 41 40.790 25.523 18.086 1.00 0.00 C ATOM 603 CG LEU A 41 41.490 25.137 16.767 1.00 0.00 C ATOM 604 CD1 LEU A 41 40.810 23.962 16.064 1.00 0.00 C ATOM 605 CD2 LEU A 41 41.467 26.325 15.806 1.00 0.00 C ATOM 0 H LEU A 41 39.906 26.024 20.254 1.00 0.00 H new ATOM 0 HA LEU A 41 40.136 23.557 18.825 1.00 0.00 H new ATOM 0 HB2 LEU A 41 39.778 25.853 17.851 1.00 0.00 H new ATOM 0 HB3 LEU A 41 41.313 26.379 18.512 1.00 0.00 H new ATOM 0 HG LEU A 41 42.508 24.848 17.027 1.00 0.00 H new ATOM 0 HD11 LEU A 41 41.343 23.732 15.141 1.00 0.00 H new ATOM 0 HD12 LEU A 41 40.823 23.090 16.718 1.00 0.00 H new ATOM 0 HD13 LEU A 41 39.778 24.225 15.831 1.00 0.00 H new ATOM 0 HD21 LEU A 41 41.962 26.049 14.875 1.00 0.00 H new ATOM 0 HD22 LEU A 41 40.434 26.605 15.599 1.00 0.00 H new ATOM 0 HD23 LEU A 41 41.988 27.169 16.258 1.00 0.00 H new ATOM 617 N PHE A 42 42.734 24.256 20.581 1.00 0.00 N ATOM 618 CA PHE A 42 44.104 23.855 20.951 1.00 0.00 C ATOM 619 C PHE A 42 44.183 23.053 22.266 1.00 0.00 C ATOM 620 O PHE A 42 45.276 22.762 22.749 1.00 0.00 O ATOM 621 CB PHE A 42 45.011 25.098 20.960 1.00 0.00 C ATOM 622 CG PHE A 42 45.053 25.838 19.632 1.00 0.00 C ATOM 623 CD1 PHE A 42 45.926 25.411 18.613 1.00 0.00 C ATOM 624 CD2 PHE A 42 44.206 26.939 19.403 1.00 0.00 C ATOM 625 CE1 PHE A 42 45.940 26.072 17.370 1.00 0.00 C ATOM 626 CE2 PHE A 42 44.218 27.596 18.160 1.00 0.00 C ATOM 627 CZ PHE A 42 45.081 27.159 17.140 1.00 0.00 C ATOM 0 H PHE A 42 42.313 24.904 21.247 1.00 0.00 H new ATOM 0 HA PHE A 42 44.463 23.158 20.194 1.00 0.00 H new ATOM 0 HB2 PHE A 42 44.666 25.782 21.735 1.00 0.00 H new ATOM 0 HB3 PHE A 42 46.023 24.796 21.229 1.00 0.00 H new ATOM 0 HD1 PHE A 42 46.587 24.574 18.785 1.00 0.00 H new ATOM 0 HD2 PHE A 42 43.544 27.280 20.185 1.00 0.00 H new ATOM 0 HE1 PHE A 42 46.613 25.743 16.592 1.00 0.00 H new ATOM 0 HE2 PHE A 42 43.563 28.438 17.989 1.00 0.00 H new ATOM 0 HZ PHE A 42 45.083 27.658 16.182 1.00 0.00 H new ATOM 637 N CYS A 43 43.040 22.672 22.841 1.00 0.00 N ATOM 638 CA CYS A 43 42.930 21.991 24.137 1.00 0.00 C ATOM 639 C CYS A 43 43.469 20.537 24.150 1.00 0.00 C ATOM 640 O CYS A 43 43.822 20.027 25.217 1.00 0.00 O ATOM 641 CB CYS A 43 41.457 22.113 24.555 1.00 0.00 C ATOM 642 SG CYS A 43 40.892 21.197 26.010 1.00 0.00 S ATOM 0 H CYS A 43 42.133 22.834 22.403 1.00 0.00 H new ATOM 0 HA CYS A 43 43.581 22.470 24.868 1.00 0.00 H new ATOM 0 HB2 CYS A 43 41.248 23.169 24.726 1.00 0.00 H new ATOM 0 HB3 CYS A 43 40.846 21.800 23.709 1.00 0.00 H new ATOM 647 N THR A 44 43.590 19.871 22.995 1.00 0.00 N ATOM 648 CA THR A 44 44.248 18.556 22.842 1.00 0.00 C ATOM 649 C THR A 44 45.767 18.656 23.035 1.00 0.00 C ATOM 650 O THR A 44 46.469 19.297 22.244 1.00 0.00 O ATOM 651 CB THR A 44 43.913 17.939 21.473 1.00 0.00 C ATOM 652 OG1 THR A 44 42.564 17.531 21.475 1.00 0.00 O ATOM 653 CG2 THR A 44 44.736 16.695 21.137 1.00 0.00 C ATOM 0 H THR A 44 43.226 20.236 22.115 1.00 0.00 H new ATOM 0 HA THR A 44 43.861 17.901 23.623 1.00 0.00 H new ATOM 0 HB THR A 44 44.134 18.710 20.735 1.00 0.00 H new ATOM 0 HG1 THR A 44 42.340 17.138 20.606 1.00 0.00 H new ATOM 0 HG21 THR A 44 44.442 16.318 20.157 1.00 0.00 H new ATOM 0 HG22 THR A 44 45.795 16.952 21.125 1.00 0.00 H new ATOM 0 HG23 THR A 44 44.558 15.927 21.889 1.00 0.00 H new ATOM 661 N GLU A 45 46.286 18.004 24.077 1.00 0.00 N ATOM 662 CA GLU A 45 47.689 18.122 24.501 1.00 0.00 C ATOM 663 C GLU A 45 48.672 17.313 23.630 1.00 0.00 C ATOM 664 O GLU A 45 49.719 17.838 23.233 1.00 0.00 O ATOM 665 CB GLU A 45 47.776 17.685 25.973 1.00 0.00 C ATOM 666 CG GLU A 45 49.110 18.035 26.645 1.00 0.00 C ATOM 667 CD GLU A 45 49.132 19.465 27.195 1.00 0.00 C ATOM 668 OE1 GLU A 45 49.606 19.643 28.344 1.00 0.00 O ATOM 669 OE2 GLU A 45 48.649 20.418 26.539 1.00 0.00 O1- ATOM 0 H GLU A 45 45.739 17.370 24.660 1.00 0.00 H new ATOM 0 HA GLU A 45 47.993 19.162 24.379 1.00 0.00 H new ATOM 0 HB2 GLU A 45 46.965 18.154 26.530 1.00 0.00 H new ATOM 0 HB3 GLU A 45 47.622 16.608 26.032 1.00 0.00 H new ATOM 0 HG2 GLU A 45 49.299 17.334 27.458 1.00 0.00 H new ATOM 0 HG3 GLU A 45 49.919 17.914 25.925 1.00 0.00 H new ATOM 676 N ASP A 46 48.334 16.051 23.323 1.00 0.00 N ATOM 677 CA ASP A 46 49.161 15.100 22.555 1.00 0.00 C ATOM 678 C ASP A 46 48.351 13.986 21.880 1.00 0.00 C ATOM 679 O ASP A 46 48.195 14.041 20.642 1.00 0.00 O ATOM 680 CB ASP A 46 50.268 14.520 23.458 1.00 0.00 C ATOM 681 CG ASP A 46 51.199 13.512 22.766 1.00 0.00 C ATOM 682 OD1 ASP A 46 51.808 12.695 23.501 1.00 0.00 O ATOM 683 OD2 ASP A 46 51.344 13.494 21.520 1.00 0.00 O1- ATOM 684 OXT ASP A 46 47.917 13.025 22.558 1.00 0.00 O1- ATOM 0 H ASP A 46 47.443 15.647 23.613 1.00 0.00 H new ATOM 0 HA ASP A 46 49.615 15.662 21.739 1.00 0.00 H new ATOM 0 HB2 ASP A 46 50.869 15.342 23.846 1.00 0.00 H new ATOM 0 HB3 ASP A 46 49.802 14.034 24.315 1.00 0.00 H new TER 689 ASP A 46