USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 276 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 Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 24:sc= 1.38 USER MOD Single : A 13 ASN : amide:sc= 0.918 K(o=0.92,f=-0.45) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 142:sc= 0.338 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.86 X(o=-0.86,f=-0.51) USER MOD Single : A 23 LYS NZ :NH3+ -162:sc= -0.0363 (180deg=-0.412) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -171:sc= 0.539 (180deg=0.169) USER MOD Single : A 31 HIS : no HD1:sc= -3! C(o=-3!,f=-4.1!) USER MOD Single : A 37 ASN : amide:sc= -0.489 X(o=-0.49,f=-0.15) USER MOD Single : A 39 ASN : amide:sc= -0.642 K(o=-0.64,f=-2.8!) USER MOD Single : A 44 THR OG1 : rot 36:sc= 0.634 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 2 2.859 -0.483 -2.736 1.00 0.00 N ATOM 16 CA LYS A 2 3.470 -1.843 -2.539 1.00 0.00 C ATOM 17 C LYS A 2 4.970 -1.789 -2.856 1.00 0.00 C ATOM 18 O LYS A 2 5.362 -1.185 -3.826 1.00 0.00 O ATOM 19 CB LYS A 2 2.753 -2.830 -3.492 1.00 0.00 C ATOM 20 CG LYS A 2 3.195 -4.315 -3.272 1.00 0.00 C ATOM 21 CD LYS A 2 2.413 -5.017 -2.124 1.00 0.00 C ATOM 22 CE LYS A 2 0.921 -5.236 -2.542 1.00 0.00 C ATOM 23 NZ LYS A 2 0.236 -6.183 -1.600 1.00 0.00 N ATOM 0 HA LYS A 2 3.353 -2.170 -1.506 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.676 -2.751 -3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.957 -2.544 -4.524 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.050 -4.873 -4.197 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.261 -4.342 -3.048 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.877 -5.975 -1.891 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.460 -4.411 -1.219 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.397 -4.280 -2.549 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.877 -5.631 -3.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.752 -6.313 -1.897 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.725 -7.101 -1.613 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.260 -5.792 -0.637 1.00 0.00 H new ATOM 37 N LEU A 3 5.785 -2.425 -2.061 1.00 0.00 N ATOM 38 CA LEU A 3 7.270 -2.411 -2.311 1.00 0.00 C ATOM 39 C LEU A 3 7.657 -3.563 -3.242 1.00 0.00 C ATOM 40 O LEU A 3 7.404 -4.713 -2.940 1.00 0.00 O ATOM 41 CB LEU A 3 7.977 -2.556 -0.941 1.00 0.00 C ATOM 42 CG LEU A 3 9.530 -2.658 -1.037 1.00 0.00 C ATOM 43 CD1 LEU A 3 10.150 -1.337 -1.419 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.062 -3.085 0.310 1.00 0.00 C ATOM 0 H LEU A 3 5.493 -2.959 -1.242 1.00 0.00 H new ATOM 0 HA LEU A 3 7.571 -1.481 -2.792 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.717 -1.701 -0.317 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.595 -3.445 -0.439 1.00 0.00 H new ATOM 0 HG LEU A 3 9.786 -3.384 -1.809 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.233 -1.446 -1.476 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.765 -1.021 -2.389 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.900 -0.587 -0.668 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.148 -3.162 0.264 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.782 -2.347 1.062 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.640 -4.054 0.577 1.00 0.00 H new ATOM 56 N ILE A 4 8.267 -3.231 -4.347 1.00 0.00 N ATOM 57 CA ILE A 4 8.685 -4.298 -5.322 1.00 0.00 C ATOM 58 C ILE A 4 10.217 -4.345 -5.490 1.00 0.00 C ATOM 59 O ILE A 4 10.753 -5.287 -6.043 1.00 0.00 O ATOM 60 CB ILE A 4 7.954 -4.003 -6.680 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.333 -2.626 -7.281 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.452 -4.049 -6.515 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.398 -2.848 -8.325 1.00 0.00 C ATOM 0 H ILE A 4 8.496 -2.276 -4.622 1.00 0.00 H new ATOM 0 HA ILE A 4 8.401 -5.283 -4.952 1.00 0.00 H new ATOM 0 HB ILE A 4 8.285 -4.785 -7.364 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.458 -2.151 -7.725 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.698 -1.958 -6.501 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.974 -3.841 -7.472 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.154 -5.039 -6.168 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.143 -3.301 -5.785 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.682 -1.892 -8.764 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.271 -3.309 -7.862 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.012 -3.504 -9.105 1.00 0.00 H new ATOM 75 N GLY A 5 10.896 -3.333 -5.015 1.00 0.00 N ATOM 76 CA GLY A 5 12.392 -3.309 -5.146 1.00 0.00 C ATOM 77 C GLY A 5 12.984 -2.209 -4.266 1.00 0.00 C ATOM 78 O GLY A 5 12.272 -1.484 -3.599 1.00 0.00 O ATOM 0 H GLY A 5 10.487 -2.526 -4.545 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.805 -4.276 -4.858 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.670 -3.141 -6.186 1.00 0.00 H new ATOM 82 N SER A 6 14.278 -2.081 -4.297 1.00 0.00 N ATOM 83 CA SER A 6 14.979 -1.047 -3.466 1.00 0.00 C ATOM 84 C SER A 6 15.256 0.191 -4.334 1.00 0.00 C ATOM 85 O SER A 6 14.710 0.330 -5.411 1.00 0.00 O ATOM 86 CB SER A 6 16.323 -1.628 -2.958 1.00 0.00 C ATOM 87 OG SER A 6 16.853 -0.720 -1.999 1.00 0.00 O ATOM 0 H SER A 6 14.896 -2.655 -4.870 1.00 0.00 H new ATOM 0 HA SER A 6 14.356 -0.769 -2.616 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.170 -2.610 -2.511 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.020 -1.760 -3.786 1.00 0.00 H new ATOM 0 HG SER A 6 16.124 -0.193 -1.610 1.00 0.00 H new ATOM 93 N CYS A 7 16.090 1.063 -3.841 1.00 0.00 N ATOM 94 CA CYS A 7 16.435 2.297 -4.611 1.00 0.00 C ATOM 95 C CYS A 7 17.872 2.722 -4.265 1.00 0.00 C ATOM 96 O CYS A 7 18.204 3.884 -4.257 1.00 0.00 O ATOM 97 CB CYS A 7 15.412 3.395 -4.253 1.00 0.00 C ATOM 98 SG CYS A 7 15.429 4.961 -5.158 1.00 0.00 S ATOM 0 H CYS A 7 16.551 0.977 -2.935 1.00 0.00 H new ATOM 0 HA CYS A 7 16.390 2.117 -5.685 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.417 2.964 -4.366 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.540 3.628 -3.196 1.00 0.00 H new ATOM 103 N VAL A 8 18.705 1.754 -3.995 1.00 0.00 N ATOM 104 CA VAL A 8 20.133 2.054 -3.645 1.00 0.00 C ATOM 105 C VAL A 8 21.079 1.452 -4.704 1.00 0.00 C ATOM 106 O VAL A 8 21.441 0.293 -4.634 1.00 0.00 O ATOM 107 CB VAL A 8 20.410 1.455 -2.228 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.813 1.774 -1.770 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.422 1.996 -1.222 1.00 0.00 C ATOM 0 H VAL A 8 18.462 0.763 -4.000 1.00 0.00 H new ATOM 0 HA VAL A 8 20.311 3.129 -3.630 1.00 0.00 H new ATOM 0 HB VAL A 8 20.299 0.373 -2.299 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.979 1.346 -0.782 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.530 1.352 -2.474 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.944 2.855 -1.724 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.630 1.568 -0.241 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.512 3.081 -1.171 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.410 1.730 -1.527 1.00 0.00 H new ATOM 119 N TRP A 9 21.439 2.237 -5.681 1.00 0.00 N ATOM 120 CA TRP A 9 22.367 1.761 -6.768 1.00 0.00 C ATOM 121 C TRP A 9 23.569 0.991 -6.171 1.00 0.00 C ATOM 122 O TRP A 9 24.541 1.576 -5.736 1.00 0.00 O ATOM 123 CB TRP A 9 22.852 2.979 -7.575 1.00 0.00 C ATOM 124 CG TRP A 9 23.656 2.479 -8.789 1.00 0.00 C ATOM 125 CD1 TRP A 9 24.999 2.593 -8.943 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.143 1.860 -9.871 1.00 0.00 C ATOM 127 NE1 TRP A 9 25.213 2.030 -10.121 1.00 0.00 N ATOM 128 CE2 TRP A 9 24.158 1.555 -10.768 1.00 0.00 C ATOM 129 CE3 TRP A 9 21.828 1.519 -10.163 1.00 0.00 C ATOM 130 CZ2 TRP A 9 23.858 0.907 -11.966 1.00 0.00 C ATOM 131 CZ3 TRP A 9 21.521 0.872 -11.356 1.00 0.00 C ATOM 132 CH2 TRP A 9 22.537 0.565 -12.261 1.00 0.00 C ATOM 0 H TRP A 9 21.130 3.204 -5.781 1.00 0.00 H new ATOM 0 HA TRP A 9 21.831 1.075 -7.424 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.002 3.576 -7.905 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.471 3.623 -6.951 1.00 0.00 H new ATOM 0 HD1 TRP A 9 25.718 3.035 -8.269 1.00 0.00 H new ATOM 0 HE1 TRP A 9 26.151 1.964 -10.515 1.00 0.00 H new ATOM 0 HE3 TRP A 9 21.042 1.757 -9.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 24.647 0.670 -12.665 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 20.498 0.608 -11.581 1.00 0.00 H new ATOM 0 HH2 TRP A 9 22.302 0.064 -13.188 1.00 0.00 H new ATOM 143 N GLY A 10 23.469 -0.310 -6.167 1.00 0.00 N ATOM 144 CA GLY A 10 24.564 -1.157 -5.609 1.00 0.00 C ATOM 145 C GLY A 10 23.967 -2.411 -4.961 1.00 0.00 C ATOM 146 O GLY A 10 24.630 -3.424 -4.846 1.00 0.00 O ATOM 0 H GLY A 10 22.669 -0.828 -6.530 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.258 -1.440 -6.401 1.00 0.00 H new ATOM 0 HA3 GLY A 10 25.135 -0.592 -4.872 1.00 0.00 H new ATOM 150 N ALA A 11 22.729 -2.326 -4.549 1.00 0.00 N ATOM 151 CA ALA A 11 22.060 -3.508 -3.905 1.00 0.00 C ATOM 152 C ALA A 11 21.504 -4.444 -4.994 1.00 0.00 C ATOM 153 O ALA A 11 21.247 -4.021 -6.106 1.00 0.00 O ATOM 154 CB ALA A 11 20.924 -3.009 -3.051 1.00 0.00 C ATOM 0 H ALA A 11 22.148 -1.491 -4.628 1.00 0.00 H new ATOM 0 HA ALA A 11 22.779 -4.055 -3.295 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.427 -3.855 -2.576 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.312 -2.339 -2.284 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.209 -2.472 -3.674 1.00 0.00 H new ATOM 160 N VAL A 12 21.288 -5.691 -4.663 1.00 0.00 N ATOM 161 CA VAL A 12 20.754 -6.640 -5.696 1.00 0.00 C ATOM 162 C VAL A 12 19.210 -6.556 -5.768 1.00 0.00 C ATOM 163 O VAL A 12 18.506 -7.548 -5.761 1.00 0.00 O ATOM 164 CB VAL A 12 21.237 -8.081 -5.323 1.00 0.00 C ATOM 165 CG1 VAL A 12 21.035 -9.038 -6.474 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.696 -8.097 -4.928 1.00 0.00 C ATOM 0 H VAL A 12 21.453 -6.092 -3.740 1.00 0.00 H new ATOM 0 HA VAL A 12 21.128 -6.377 -6.685 1.00 0.00 H new ATOM 0 HB VAL A 12 20.635 -8.400 -4.472 1.00 0.00 H new ATOM 0 HG11 VAL A 12 21.379 -10.031 -6.186 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.976 -9.081 -6.730 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.603 -8.693 -7.338 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.994 -9.115 -4.676 1.00 0.00 H new ATOM 0 HG22 VAL A 12 23.302 -7.737 -5.759 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.846 -7.451 -4.063 1.00 0.00 H new ATOM 176 N ASN A 13 18.707 -5.350 -5.822 1.00 0.00 N ATOM 177 CA ASN A 13 17.221 -5.168 -5.898 1.00 0.00 C ATOM 178 C ASN A 13 16.852 -3.770 -6.398 1.00 0.00 C ATOM 179 O ASN A 13 15.734 -3.352 -6.179 1.00 0.00 O ATOM 180 CB ASN A 13 16.626 -5.388 -4.491 1.00 0.00 C ATOM 181 CG ASN A 13 15.515 -6.420 -4.568 1.00 0.00 C ATOM 182 OD1 ASN A 13 14.392 -6.169 -4.194 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.778 -7.601 -5.047 1.00 0.00 N ATOM 0 H ASN A 13 19.253 -4.488 -5.817 1.00 0.00 H new ATOM 0 HA ASN A 13 16.815 -5.891 -6.605 1.00 0.00 H new ATOM 0 HB2 ASN A 13 17.403 -5.725 -3.804 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.238 -4.449 -4.097 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.041 -8.304 -5.104 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.721 -7.824 -5.365 1.00 0.00 H new ATOM 190 N TYR A 14 17.754 -3.060 -7.037 1.00 0.00 N ATOM 191 CA TYR A 14 17.358 -1.690 -7.506 1.00 0.00 C ATOM 192 C TYR A 14 16.580 -1.816 -8.816 1.00 0.00 C ATOM 193 O TYR A 14 16.939 -2.581 -9.688 1.00 0.00 O ATOM 194 CB TYR A 14 18.617 -0.800 -7.747 1.00 0.00 C ATOM 195 CG TYR A 14 18.245 0.679 -8.085 1.00 0.00 C ATOM 196 CD1 TYR A 14 17.671 1.019 -9.297 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.462 1.701 -7.177 1.00 0.00 C ATOM 198 CE1 TYR A 14 17.326 2.330 -9.584 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.117 3.013 -7.461 1.00 0.00 C ATOM 200 CZ TYR A 14 17.546 3.336 -8.669 1.00 0.00 C ATOM 201 OH TYR A 14 17.194 4.641 -8.958 1.00 0.00 O ATOM 0 H TYR A 14 18.708 -3.352 -7.248 1.00 0.00 H new ATOM 0 HA TYR A 14 16.741 -1.223 -6.738 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.248 -0.819 -6.858 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.204 -1.220 -8.564 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.489 0.249 -10.032 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.912 1.470 -6.223 1.00 0.00 H new ATOM 0 HE1 TYR A 14 16.879 2.566 -10.538 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.298 3.786 -6.729 1.00 0.00 H new ATOM 0 HH TYR A 14 17.421 5.217 -8.198 1.00 0.00 H new ATOM 211 N THR A 15 15.548 -1.041 -8.928 1.00 0.00 N ATOM 212 CA THR A 15 14.700 -1.056 -10.145 1.00 0.00 C ATOM 213 C THR A 15 15.089 0.067 -11.107 1.00 0.00 C ATOM 214 O THR A 15 14.703 1.198 -10.902 1.00 0.00 O ATOM 215 CB THR A 15 13.247 -0.890 -9.693 1.00 0.00 C ATOM 216 OG1 THR A 15 13.257 0.023 -8.594 1.00 0.00 O ATOM 217 CG2 THR A 15 12.729 -2.179 -9.113 1.00 0.00 C ATOM 0 H THR A 15 15.248 -0.381 -8.210 1.00 0.00 H new ATOM 0 HA THR A 15 14.836 -1.995 -10.681 1.00 0.00 H new ATOM 0 HB THR A 15 12.643 -0.568 -10.541 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.472 0.608 -8.647 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.695 -2.046 -8.796 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.779 -2.964 -9.868 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.338 -2.462 -8.255 1.00 0.00 H new ATOM 225 N SER A 16 15.845 -0.247 -12.128 1.00 0.00 N ATOM 226 CA SER A 16 16.262 0.799 -13.129 1.00 0.00 C ATOM 227 C SER A 16 15.001 1.556 -13.603 1.00 0.00 C ATOM 228 O SER A 16 15.022 2.754 -13.809 1.00 0.00 O ATOM 229 CB SER A 16 16.942 0.093 -14.312 1.00 0.00 C ATOM 230 OG SER A 16 17.488 1.155 -15.079 1.00 0.00 O ATOM 0 H SER A 16 16.196 -1.186 -12.318 1.00 0.00 H new ATOM 0 HA SER A 16 16.959 1.511 -12.687 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.717 -0.595 -13.974 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.228 -0.492 -14.892 1.00 0.00 H new ATOM 0 HG SER A 16 17.948 0.789 -15.863 1.00 0.00 H new ATOM 236 N ASP A 17 13.929 0.821 -13.775 1.00 0.00 N ATOM 237 CA ASP A 17 12.657 1.466 -14.218 1.00 0.00 C ATOM 238 C ASP A 17 11.545 1.009 -13.267 1.00 0.00 C ATOM 239 O ASP A 17 10.832 0.051 -13.497 1.00 0.00 O ATOM 240 CB ASP A 17 12.233 1.081 -15.648 1.00 0.00 C ATOM 241 CG ASP A 17 11.000 1.953 -16.054 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.426 2.645 -15.208 1.00 0.00 O ATOM 243 OD2 ASP A 17 10.686 1.871 -17.228 1.00 0.00 O ATOM 0 H ASP A 17 13.881 -0.187 -13.629 1.00 0.00 H new ATOM 0 HA ASP A 17 12.821 2.544 -14.206 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.057 1.243 -16.343 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.980 0.022 -15.695 1.00 0.00 H new ATOM 248 N CYS A 18 11.433 1.718 -12.182 1.00 0.00 N ATOM 249 CA CYS A 18 10.396 1.402 -11.152 1.00 0.00 C ATOM 250 C CYS A 18 9.006 1.214 -11.790 1.00 0.00 C ATOM 251 O CYS A 18 8.416 0.155 -11.696 1.00 0.00 O ATOM 252 CB CYS A 18 10.368 2.535 -10.165 1.00 0.00 C ATOM 253 SG CYS A 18 9.699 2.243 -8.511 1.00 0.00 S ATOM 0 H CYS A 18 12.024 2.518 -11.957 1.00 0.00 H new ATOM 0 HA CYS A 18 10.649 0.465 -10.656 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.391 2.894 -10.047 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.795 3.347 -10.613 1.00 0.00 H new ATOM 258 N ASN A 19 8.508 2.238 -12.438 1.00 0.00 N ATOM 259 CA ASN A 19 7.160 2.119 -13.077 1.00 0.00 C ATOM 260 C ASN A 19 7.206 1.043 -14.164 1.00 0.00 C ATOM 261 O ASN A 19 6.214 0.400 -14.420 1.00 0.00 O ATOM 262 CB ASN A 19 6.748 3.464 -13.712 1.00 0.00 C ATOM 263 CG ASN A 19 5.302 3.444 -14.263 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.827 4.444 -14.756 1.00 0.00 O ATOM 265 ND2 ASN A 19 4.548 2.380 -14.229 1.00 0.00 N ATOM 0 H ASN A 19 8.969 3.141 -12.552 1.00 0.00 H new ATOM 0 HA ASN A 19 6.431 1.847 -12.314 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.838 4.256 -12.968 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.438 3.706 -14.521 1.00 0.00 H new ATOM 0 HD21 ASN A 19 3.602 2.413 -14.608 1.00 0.00 H new ATOM 0 HD22 ASN A 19 4.905 1.515 -13.824 1.00 0.00 H new ATOM 272 N GLY A 20 8.333 0.852 -14.793 1.00 0.00 N ATOM 273 CA GLY A 20 8.441 -0.193 -15.866 1.00 0.00 C ATOM 274 C GLY A 20 8.059 -1.541 -15.253 1.00 0.00 C ATOM 275 O GLY A 20 7.130 -2.212 -15.672 1.00 0.00 O ATOM 0 H GLY A 20 9.191 1.374 -14.613 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.781 0.047 -16.700 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.456 -0.229 -16.263 1.00 0.00 H new ATOM 279 N GLU A 21 8.795 -1.915 -14.246 1.00 0.00 N ATOM 280 CA GLU A 21 8.538 -3.212 -13.530 1.00 0.00 C ATOM 281 C GLU A 21 7.084 -3.194 -13.013 1.00 0.00 C ATOM 282 O GLU A 21 6.319 -4.117 -13.202 1.00 0.00 O ATOM 283 CB GLU A 21 9.558 -3.279 -12.372 1.00 0.00 C ATOM 284 CG GLU A 21 9.517 -4.612 -11.562 1.00 0.00 C ATOM 285 CD GLU A 21 9.674 -5.820 -12.500 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.697 -5.875 -13.163 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.745 -6.615 -12.490 1.00 0.00 O ATOM 0 H GLU A 21 9.577 -1.375 -13.877 1.00 0.00 H new ATOM 0 HA GLU A 21 8.655 -4.086 -14.170 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.561 -3.144 -12.777 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.374 -2.447 -11.692 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.314 -4.616 -10.818 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.574 -4.686 -11.020 1.00 0.00 H new ATOM 294 N CYS A 22 6.747 -2.113 -12.362 1.00 0.00 N ATOM 295 CA CYS A 22 5.371 -1.935 -11.794 1.00 0.00 C ATOM 296 C CYS A 22 4.296 -2.228 -12.863 1.00 0.00 C ATOM 297 O CYS A 22 3.356 -2.974 -12.649 1.00 0.00 O ATOM 298 CB CYS A 22 5.277 -0.510 -11.281 1.00 0.00 C ATOM 299 SG CYS A 22 4.189 -0.281 -9.859 1.00 0.00 S ATOM 0 H CYS A 22 7.377 -1.329 -12.195 1.00 0.00 H new ATOM 0 HA CYS A 22 5.193 -2.636 -10.979 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.277 -0.170 -11.013 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.930 0.130 -12.092 1.00 0.00 H new ATOM 304 N LYS A 23 4.451 -1.629 -14.011 1.00 0.00 N ATOM 305 CA LYS A 23 3.493 -1.822 -15.147 1.00 0.00 C ATOM 306 C LYS A 23 3.484 -3.322 -15.465 1.00 0.00 C ATOM 307 O LYS A 23 2.454 -3.929 -15.681 1.00 0.00 O ATOM 308 CB LYS A 23 4.021 -0.960 -16.301 1.00 0.00 C ATOM 309 CG LYS A 23 2.884 -0.495 -17.228 1.00 0.00 C ATOM 310 CD LYS A 23 3.303 0.908 -17.737 1.00 0.00 C ATOM 311 CE LYS A 23 2.321 1.436 -18.773 1.00 0.00 C ATOM 312 NZ LYS A 23 2.361 0.555 -19.977 1.00 0.00 N ATOM 0 H LYS A 23 5.223 -0.995 -14.219 1.00 0.00 H new ATOM 0 HA LYS A 23 2.467 -1.520 -14.936 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.541 -0.091 -15.898 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.751 -1.529 -16.877 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.748 -1.188 -18.058 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.936 -0.450 -16.692 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.357 1.601 -16.897 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.301 0.856 -18.172 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.313 1.460 -18.358 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.578 2.459 -19.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 1.944 1.056 -20.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.348 0.308 -20.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.820 -0.313 -19.790 1.00 0.00 H new ATOM 326 N ARG A 24 4.653 -3.898 -15.494 1.00 0.00 N ATOM 327 CA ARG A 24 4.792 -5.358 -15.773 1.00 0.00 C ATOM 328 C ARG A 24 3.978 -6.130 -14.708 1.00 0.00 C ATOM 329 O ARG A 24 3.523 -7.234 -14.936 1.00 0.00 O ATOM 330 CB ARG A 24 6.290 -5.658 -15.677 1.00 0.00 C ATOM 331 CG ARG A 24 6.820 -6.452 -16.834 1.00 0.00 C ATOM 332 CD ARG A 24 8.336 -6.529 -16.554 1.00 0.00 C ATOM 333 NE ARG A 24 9.109 -6.904 -17.773 1.00 0.00 N ATOM 334 CZ ARG A 24 8.571 -7.407 -18.847 1.00 0.00 C ATOM 335 NH1 ARG A 24 8.446 -8.699 -18.926 1.00 0.00 N ATOM 336 NH2 ARG A 24 8.186 -6.585 -19.780 1.00 0.00 N ATOM 0 H ARG A 24 5.535 -3.411 -15.333 1.00 0.00 H new ATOM 0 HA ARG A 24 4.417 -5.653 -16.753 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.837 -4.717 -15.612 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.484 -6.204 -14.754 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.370 -7.443 -16.880 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.612 -5.963 -17.785 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.686 -5.565 -16.184 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.523 -7.259 -15.767 1.00 0.00 H new ATOM 0 HE ARG A 24 10.118 -6.758 -17.765 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.766 -9.290 -18.159 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.028 -9.121 -19.755 1.00 0.00 H new ATOM 0 HH21 ARG A 24 8.310 -5.580 -19.657 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.761 -6.946 -20.634 1.00 0.00 H new ATOM 350 N ARG A 25 3.811 -5.532 -13.555 1.00 0.00 N ATOM 351 CA ARG A 25 3.038 -6.225 -12.473 1.00 0.00 C ATOM 352 C ARG A 25 1.569 -5.821 -12.519 1.00 0.00 C ATOM 353 O ARG A 25 0.835 -6.055 -11.582 1.00 0.00 O ATOM 354 CB ARG A 25 3.639 -5.859 -11.087 1.00 0.00 C ATOM 355 CG ARG A 25 5.152 -5.594 -11.232 1.00 0.00 C ATOM 356 CD ARG A 25 5.975 -6.033 -10.036 1.00 0.00 C ATOM 357 NE ARG A 25 6.745 -7.212 -10.527 1.00 0.00 N ATOM 358 CZ ARG A 25 6.510 -8.375 -10.020 1.00 0.00 C ATOM 359 NH1 ARG A 25 5.388 -8.947 -10.337 1.00 0.00 N ATOM 360 NH2 ARG A 25 7.405 -8.879 -9.230 1.00 0.00 N ATOM 0 H ARG A 25 4.170 -4.608 -13.316 1.00 0.00 H new ATOM 0 HA ARG A 25 3.107 -7.302 -12.629 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.142 -4.976 -10.686 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.468 -6.670 -10.380 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.517 -6.110 -12.120 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.309 -4.528 -11.396 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.639 -5.238 -9.698 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.339 -6.298 -9.192 1.00 0.00 H new ATOM 0 HE ARG A 25 7.450 -7.100 -11.256 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.735 -8.476 -10.963 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.160 -9.867 -9.960 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.259 -8.358 -9.029 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.256 -9.796 -8.809 1.00 0.00 H new ATOM 374 N GLY A 26 1.151 -5.225 -13.603 1.00 0.00 N ATOM 375 CA GLY A 26 -0.272 -4.800 -13.720 1.00 0.00 C ATOM 376 C GLY A 26 -0.578 -3.760 -12.638 1.00 0.00 C ATOM 377 O GLY A 26 -1.731 -3.539 -12.316 1.00 0.00 O ATOM 0 H GLY A 26 1.734 -5.014 -14.413 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.458 -4.380 -14.708 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.931 -5.661 -13.610 1.00 0.00 H new ATOM 381 N TYR A 27 0.446 -3.133 -12.104 1.00 0.00 N ATOM 382 CA TYR A 27 0.184 -2.108 -11.039 1.00 0.00 C ATOM 383 C TYR A 27 -0.105 -0.741 -11.701 1.00 0.00 C ATOM 384 O TYR A 27 0.095 -0.552 -12.885 1.00 0.00 O ATOM 385 CB TYR A 27 1.441 -2.074 -10.104 1.00 0.00 C ATOM 386 CG TYR A 27 1.617 -3.380 -9.265 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.732 -4.448 -9.320 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.700 -3.501 -8.411 1.00 0.00 C ATOM 389 CE1 TYR A 27 0.917 -5.587 -8.558 1.00 0.00 C ATOM 390 CE2 TYR A 27 2.882 -4.642 -7.647 1.00 0.00 C ATOM 391 CZ TYR A 27 1.998 -5.697 -7.709 1.00 0.00 C ATOM 392 OH TYR A 27 2.203 -6.823 -6.930 1.00 0.00 O ATOM 0 H TYR A 27 1.425 -3.280 -12.350 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.692 -2.355 -10.439 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.333 -1.916 -10.710 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.360 -1.223 -9.428 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.124 -4.388 -9.976 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.414 -2.694 -8.339 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.208 -6.398 -8.629 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.735 -4.706 -6.988 1.00 0.00 H new ATOM 0 HH TYR A 27 3.019 -6.710 -6.400 1.00 0.00 H new ATOM 402 N LYS A 28 -0.564 0.187 -10.907 1.00 0.00 N ATOM 403 CA LYS A 28 -0.905 1.560 -11.403 1.00 0.00 C ATOM 404 C LYS A 28 0.371 2.309 -11.807 1.00 0.00 C ATOM 405 O LYS A 28 0.411 2.983 -12.818 1.00 0.00 O ATOM 406 CB LYS A 28 -1.611 2.335 -10.267 1.00 0.00 C ATOM 407 CG LYS A 28 -2.938 1.664 -9.813 1.00 0.00 C ATOM 408 CD LYS A 28 -3.100 1.843 -8.259 1.00 0.00 C ATOM 409 CE LYS A 28 -4.550 1.530 -7.814 1.00 0.00 C ATOM 410 NZ LYS A 28 -4.988 0.209 -8.356 1.00 0.00 N ATOM 0 H LYS A 28 -0.722 0.051 -9.909 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.558 1.480 -12.272 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.938 2.412 -9.413 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.819 3.351 -10.602 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.784 2.113 -10.333 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.931 0.605 -10.071 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.405 1.183 -7.739 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.842 2.864 -7.978 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.609 1.521 -6.726 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -5.222 2.314 -8.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -6.005 0.082 -8.180 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.807 0.176 -9.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.457 -0.552 -7.886 1.00 0.00 H new ATOM 424 N GLY A 29 1.380 2.176 -10.995 1.00 0.00 N ATOM 425 CA GLY A 29 2.681 2.856 -11.270 1.00 0.00 C ATOM 426 C GLY A 29 3.577 2.702 -10.040 1.00 0.00 C ATOM 427 O GLY A 29 3.122 2.223 -9.027 1.00 0.00 O ATOM 0 H GLY A 29 1.361 1.619 -10.141 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.160 2.418 -12.145 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.518 3.911 -11.491 1.00 0.00 H new ATOM 431 N GLY A 30 4.822 3.085 -10.120 1.00 0.00 N ATOM 432 CA GLY A 30 5.733 2.951 -8.947 1.00 0.00 C ATOM 433 C GLY A 30 6.943 3.840 -9.155 1.00 0.00 C ATOM 434 O GLY A 30 7.267 4.216 -10.265 1.00 0.00 O ATOM 0 H GLY A 30 5.250 3.488 -10.953 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.212 3.233 -8.032 1.00 0.00 H new ATOM 0 HA3 GLY A 30 6.045 1.913 -8.829 1.00 0.00 H new ATOM 438 N HIS A 31 7.602 4.157 -8.084 1.00 0.00 N ATOM 439 CA HIS A 31 8.804 5.053 -8.155 1.00 0.00 C ATOM 440 C HIS A 31 9.495 5.098 -6.784 1.00 0.00 C ATOM 441 O HIS A 31 8.974 4.588 -5.810 1.00 0.00 O ATOM 442 CB HIS A 31 8.318 6.474 -8.497 1.00 0.00 C ATOM 443 CG HIS A 31 6.927 6.610 -7.789 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.769 6.270 -8.314 1.00 0.00 N ATOM 445 CD2 HIS A 31 6.629 7.051 -6.499 1.00 0.00 C ATOM 446 CE1 HIS A 31 4.800 6.458 -7.467 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.331 6.927 -6.378 1.00 0.00 N ATOM 0 H HIS A 31 7.364 3.835 -7.146 1.00 0.00 H new ATOM 0 HA HIS A 31 9.501 4.682 -8.906 1.00 0.00 H new ATOM 0 HB2 HIS A 31 9.019 7.228 -8.138 1.00 0.00 H new ATOM 0 HB3 HIS A 31 8.227 6.611 -9.575 1.00 0.00 H new ATOM 0 HD2 HIS A 31 7.323 7.417 -5.757 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.752 6.261 -7.637 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.805 7.167 -5.538 1.00 0.00 H new ATOM 456 N CYS A 32 10.641 5.727 -6.733 1.00 0.00 N ATOM 457 CA CYS A 32 11.350 5.815 -5.421 1.00 0.00 C ATOM 458 C CYS A 32 10.559 6.812 -4.537 1.00 0.00 C ATOM 459 O CYS A 32 9.645 7.468 -5.006 1.00 0.00 O ATOM 460 CB CYS A 32 12.784 6.305 -5.673 1.00 0.00 C ATOM 461 SG CYS A 32 13.993 6.124 -4.340 1.00 0.00 S ATOM 0 H CYS A 32 11.108 6.174 -7.522 1.00 0.00 H new ATOM 0 HA CYS A 32 11.405 4.850 -4.917 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.168 5.777 -6.546 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.734 7.361 -5.936 1.00 0.00 H new ATOM 504 N ALA A 36 17.396 9.870 0.501 1.00 0.00 N ATOM 505 CA ALA A 36 18.523 9.586 -0.445 1.00 0.00 C ATOM 506 C ALA A 36 18.187 8.416 -1.397 1.00 0.00 C ATOM 507 O ALA A 36 19.070 7.705 -1.828 1.00 0.00 O ATOM 508 CB ALA A 36 19.754 9.255 0.364 1.00 0.00 C ATOM 0 HA ALA A 36 18.696 10.468 -1.062 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.586 9.045 -0.308 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.008 10.101 1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.558 8.379 0.983 1.00 0.00 H new ATOM 514 N ASN A 37 16.921 8.246 -1.711 1.00 0.00 N ATOM 515 CA ASN A 37 16.501 7.137 -2.637 1.00 0.00 C ATOM 516 C ASN A 37 16.927 5.775 -2.041 1.00 0.00 C ATOM 517 O ASN A 37 18.052 5.361 -2.209 1.00 0.00 O ATOM 518 CB ASN A 37 17.182 7.396 -4.019 1.00 0.00 C ATOM 519 CG ASN A 37 17.159 8.893 -4.367 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.165 9.465 -4.762 1.00 0.00 O ATOM 521 ND2 ASN A 37 18.254 9.576 -4.221 1.00 0.00 N ATOM 0 H ASN A 37 16.158 8.828 -1.366 1.00 0.00 H new ATOM 0 HA ASN A 37 15.419 7.113 -2.764 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.212 7.040 -3.994 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.667 6.830 -4.795 1.00 0.00 H new ATOM 0 HD21 ASN A 37 18.266 10.573 -4.437 1.00 0.00 H new ATOM 0 HD22 ASN A 37 19.102 9.116 -3.890 1.00 0.00 H new ATOM 528 N VAL A 38 16.041 5.105 -1.345 1.00 0.00 N ATOM 529 CA VAL A 38 16.409 3.777 -0.741 1.00 0.00 C ATOM 530 C VAL A 38 15.439 2.651 -1.148 1.00 0.00 C ATOM 531 O VAL A 38 15.836 1.504 -1.220 1.00 0.00 O ATOM 532 CB VAL A 38 16.447 3.949 0.809 1.00 0.00 C ATOM 533 CG1 VAL A 38 15.100 3.742 1.463 1.00 0.00 C ATOM 534 CG2 VAL A 38 17.457 3.016 1.429 1.00 0.00 C ATOM 0 H VAL A 38 15.085 5.413 -1.167 1.00 0.00 H new ATOM 0 HA VAL A 38 17.386 3.476 -1.118 1.00 0.00 H new ATOM 0 HB VAL A 38 16.741 4.983 0.988 1.00 0.00 H new ATOM 0 HG11 VAL A 38 15.194 3.876 2.541 1.00 0.00 H new ATOM 0 HG12 VAL A 38 14.389 4.467 1.068 1.00 0.00 H new ATOM 0 HG13 VAL A 38 14.744 2.733 1.252 1.00 0.00 H new ATOM 0 HG21 VAL A 38 17.465 3.155 2.510 1.00 0.00 H new ATOM 0 HG22 VAL A 38 17.190 1.985 1.197 1.00 0.00 H new ATOM 0 HG23 VAL A 38 18.447 3.233 1.028 1.00 0.00 H new ATOM 544 N ASN A 39 14.190 2.974 -1.386 1.00 0.00 N ATOM 545 CA ASN A 39 13.217 1.912 -1.785 1.00 0.00 C ATOM 546 C ASN A 39 12.278 2.390 -2.893 1.00 0.00 C ATOM 547 O ASN A 39 12.025 3.578 -3.008 1.00 0.00 O ATOM 548 CB ASN A 39 12.402 1.493 -0.546 1.00 0.00 C ATOM 549 CG ASN A 39 13.262 0.651 0.419 1.00 0.00 C ATOM 550 OD1 ASN A 39 14.042 -0.192 0.025 1.00 0.00 O ATOM 551 ND2 ASN A 39 13.162 0.828 1.703 1.00 0.00 N ATOM 0 H ASN A 39 13.807 3.917 -1.322 1.00 0.00 H new ATOM 0 HA ASN A 39 13.774 1.061 -2.177 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.033 2.380 -0.031 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.529 0.919 -0.857 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.728 0.268 2.341 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.518 1.527 2.073 1.00 0.00 H new ATOM 558 N CYS A 40 11.760 1.469 -3.672 1.00 0.00 N ATOM 559 CA CYS A 40 10.836 1.875 -4.773 1.00 0.00 C ATOM 560 C CYS A 40 9.432 1.374 -4.425 1.00 0.00 C ATOM 561 O CYS A 40 9.168 0.190 -4.329 1.00 0.00 O ATOM 562 CB CYS A 40 11.344 1.282 -6.099 1.00 0.00 C ATOM 563 SG CYS A 40 11.359 2.535 -7.404 1.00 0.00 S ATOM 0 H CYS A 40 11.935 0.467 -3.593 1.00 0.00 H new ATOM 0 HA CYS A 40 10.801 2.959 -4.886 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.349 0.882 -5.962 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.707 0.449 -6.397 1.00 0.00 H new ATOM 568 N TRP A 41 8.538 2.306 -4.261 1.00 0.00 N ATOM 569 CA TRP A 41 7.135 1.940 -3.900 1.00 0.00 C ATOM 570 C TRP A 41 6.255 1.939 -5.146 1.00 0.00 C ATOM 571 O TRP A 41 6.439 2.743 -6.038 1.00 0.00 O ATOM 572 CB TRP A 41 6.597 2.963 -2.896 1.00 0.00 C ATOM 573 CG TRP A 41 7.626 3.116 -1.768 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.615 4.057 -1.715 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.703 2.323 -0.686 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.240 3.771 -0.586 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.767 2.741 0.108 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.910 1.232 -0.310 1.00 0.00 C ATOM 579 CZ2 TRP A 41 9.050 2.067 1.293 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.202 0.563 0.882 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.270 0.978 1.684 1.00 0.00 C ATOM 0 H TRP A 41 8.714 3.306 -4.360 1.00 0.00 H new ATOM 0 HA TRP A 41 7.123 0.943 -3.460 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.425 3.921 -3.386 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.639 2.633 -2.494 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.833 4.843 -2.423 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.043 4.312 -0.264 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.086 0.913 -0.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.875 2.388 1.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.599 -0.280 1.186 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.491 0.457 2.604 1.00 0.00 H new ATOM 592 N CYS A 42 5.310 1.047 -5.183 1.00 0.00 N ATOM 593 CA CYS A 42 4.374 0.932 -6.337 1.00 0.00 C ATOM 594 C CYS A 42 2.962 1.256 -5.890 1.00 0.00 C ATOM 595 O CYS A 42 2.694 1.399 -4.718 1.00 0.00 O ATOM 596 CB CYS A 42 4.397 -0.493 -6.896 1.00 0.00 C ATOM 597 SG CYS A 42 5.431 -0.781 -8.347 1.00 0.00 S ATOM 0 H CYS A 42 5.141 0.371 -4.439 1.00 0.00 H new ATOM 0 HA CYS A 42 4.690 1.634 -7.109 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.729 -1.164 -6.103 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.375 -0.777 -7.146 1.00 0.00 H new ATOM 602 N GLU A 43 2.079 1.358 -6.829 1.00 0.00 N ATOM 603 CA GLU A 43 0.668 1.671 -6.533 1.00 0.00 C ATOM 604 C GLU A 43 -0.228 0.464 -6.882 1.00 0.00 C ATOM 605 O GLU A 43 -0.286 0.058 -8.030 1.00 0.00 O ATOM 606 CB GLU A 43 0.472 2.930 -7.362 1.00 0.00 C ATOM 607 CG GLU A 43 1.438 4.018 -6.799 1.00 0.00 C ATOM 608 CD GLU A 43 1.646 5.177 -7.766 1.00 0.00 C ATOM 609 OE1 GLU A 43 2.111 4.952 -8.873 1.00 0.00 O ATOM 610 OE2 GLU A 43 1.343 6.276 -7.349 1.00 0.00 O ATOM 0 H GLU A 43 2.284 1.233 -7.820 1.00 0.00 H new ATOM 0 HA GLU A 43 0.403 1.849 -5.491 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.686 2.734 -8.413 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.562 3.269 -7.305 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.039 4.401 -5.860 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.402 3.561 -6.573 1.00 0.00 H new ATOM 617 N THR A 44 -0.898 -0.091 -5.908 1.00 0.00 N ATOM 618 CA THR A 44 -1.789 -1.265 -6.164 1.00 0.00 C ATOM 619 C THR A 44 -3.162 -1.009 -5.524 1.00 0.00 C ATOM 620 O THR A 44 -4.149 -1.095 -6.235 1.00 0.00 O ATOM 621 CB THR A 44 -1.092 -2.522 -5.571 1.00 0.00 C ATOM 622 OG1 THR A 44 -0.720 -2.116 -4.258 1.00 0.00 O ATOM 623 CG2 THR A 44 0.217 -2.828 -6.256 1.00 0.00 C ATOM 624 OXT THR A 44 -3.131 -0.732 -4.334 1.00 0.00 O ATOM 0 H THR A 44 -0.867 0.220 -4.937 1.00 0.00 H new ATOM 0 HA THR A 44 -1.954 -1.422 -7.230 1.00 0.00 H new ATOM 0 HB THR A 44 -1.752 -3.386 -5.655 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.405 -1.517 -3.894 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.665 -3.714 -5.806 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.039 -3.010 -7.316 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.894 -1.982 -6.142 1.00 0.00 H new