USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 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 Set 1.1: A 6 SER OG : rot 47:sc= 0.564 USER MOD Set 1.2: A 39 ASN : amide:sc= -0.6 K(o=-0.036,f=-1.5) USER MOD Set 2.1: A 2 LYS NZ :NH3+ -136:sc= 2.65 (180deg=-0.00303) USER MOD Set 2.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Set 2.3: A 44 THR OG1 : rot 141:sc= 0.837 USER MOD Single : A 13 ASN : amide:sc= -0.565 K(o=-0.57,f=-2.2) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 149:sc= 0.249 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.62 F(o=-3.3!,f=-1.6) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= -2.21 K(o=-2.2,f=-4.1!) USER MOD Single : A 37 ASN : amide:sc= -2.19! C(o=-2.2!,f=-5.3!) USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 2 2.792 -0.350 -2.567 1.00 0.00 N ATOM 16 CA LYS A 2 3.356 -1.736 -2.656 1.00 0.00 C ATOM 17 C LYS A 2 4.845 -1.705 -3.023 1.00 0.00 C ATOM 18 O LYS A 2 5.227 -1.170 -4.041 1.00 0.00 O ATOM 19 CB LYS A 2 2.550 -2.500 -3.700 1.00 0.00 C ATOM 20 CG LYS A 2 2.696 -4.020 -3.454 1.00 0.00 C ATOM 21 CD LYS A 2 1.987 -4.791 -4.582 1.00 0.00 C ATOM 22 CE LYS A 2 0.456 -4.604 -4.531 1.00 0.00 C ATOM 23 NZ LYS A 2 -0.132 -5.264 -5.726 1.00 0.00 N ATOM 0 HA LYS A 2 3.282 -2.232 -1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.500 -2.211 -3.647 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.900 -2.248 -4.701 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.750 -4.294 -3.418 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.264 -4.287 -2.489 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.363 -4.450 -5.547 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.226 -5.851 -4.503 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.050 -5.039 -3.618 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.203 -3.544 -4.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.855 -4.644 -6.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.616 -5.445 -6.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.569 -6.165 -5.445 1.00 0.00 H new ATOM 37 N LEU A 3 5.660 -2.293 -2.194 1.00 0.00 N ATOM 38 CA LEU A 3 7.137 -2.316 -2.450 1.00 0.00 C ATOM 39 C LEU A 3 7.488 -3.446 -3.427 1.00 0.00 C ATOM 40 O LEU A 3 7.221 -4.599 -3.146 1.00 0.00 O ATOM 41 CB LEU A 3 7.834 -2.538 -1.092 1.00 0.00 C ATOM 42 CG LEU A 3 9.344 -2.249 -1.189 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.566 -0.760 -1.076 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.063 -2.955 -0.066 1.00 0.00 C ATOM 0 H LEU A 3 5.368 -2.766 -1.339 1.00 0.00 H new ATOM 0 HA LEU A 3 7.467 -1.379 -2.899 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.384 -1.891 -0.339 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.678 -3.565 -0.763 1.00 0.00 H new ATOM 0 HG LEU A 3 9.730 -2.607 -2.144 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.632 -0.545 -1.144 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.041 -0.251 -1.885 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.185 -0.407 -0.118 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.132 -2.751 -0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.685 -2.596 0.891 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.893 -4.029 -0.143 1.00 0.00 H new ATOM 56 N ILE A 4 8.083 -3.107 -4.541 1.00 0.00 N ATOM 57 CA ILE A 4 8.447 -4.183 -5.524 1.00 0.00 C ATOM 58 C ILE A 4 9.975 -4.346 -5.591 1.00 0.00 C ATOM 59 O ILE A 4 10.461 -5.329 -6.113 1.00 0.00 O ATOM 60 CB ILE A 4 7.833 -3.811 -6.909 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.434 -2.516 -7.484 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.328 -3.697 -6.804 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.320 -2.916 -8.636 1.00 0.00 C ATOM 0 H ILE A 4 8.330 -2.156 -4.813 1.00 0.00 H new ATOM 0 HA ILE A 4 8.042 -5.145 -5.210 1.00 0.00 H new ATOM 0 HB ILE A 4 8.083 -4.615 -7.601 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.647 -1.841 -7.819 1.00 0.00 H new ATOM 0 HG13 ILE A 4 9.006 -1.985 -6.723 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.914 -3.437 -7.778 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.913 -4.650 -6.476 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.071 -2.922 -6.082 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.769 -2.026 -9.076 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.107 -3.579 -8.277 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.726 -3.433 -9.390 1.00 0.00 H new ATOM 75 N GLY A 5 10.708 -3.391 -5.069 1.00 0.00 N ATOM 76 CA GLY A 5 12.206 -3.507 -5.104 1.00 0.00 C ATOM 77 C GLY A 5 12.842 -2.387 -4.273 1.00 0.00 C ATOM 78 O GLY A 5 12.148 -1.623 -3.624 1.00 0.00 O ATOM 0 H GLY A 5 10.344 -2.548 -4.626 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.512 -4.478 -4.714 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.559 -3.451 -6.134 1.00 0.00 H new ATOM 82 N SER A 6 14.147 -2.289 -4.319 1.00 0.00 N ATOM 83 CA SER A 6 14.839 -1.218 -3.522 1.00 0.00 C ATOM 84 C SER A 6 15.258 -0.072 -4.452 1.00 0.00 C ATOM 85 O SER A 6 15.065 -0.147 -5.652 1.00 0.00 O ATOM 86 CB SER A 6 16.110 -1.802 -2.839 1.00 0.00 C ATOM 87 OG SER A 6 16.544 -0.786 -1.944 1.00 0.00 O ATOM 0 H SER A 6 14.761 -2.894 -4.865 1.00 0.00 H new ATOM 0 HA SER A 6 14.152 -0.847 -2.761 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.884 -2.726 -2.308 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.880 -2.037 -3.573 1.00 0.00 H new ATOM 0 HG SER A 6 15.779 -0.457 -1.427 1.00 0.00 H new ATOM 93 N CYS A 7 15.820 0.960 -3.876 1.00 0.00 N ATOM 94 CA CYS A 7 16.261 2.117 -4.712 1.00 0.00 C ATOM 95 C CYS A 7 17.644 2.613 -4.241 1.00 0.00 C ATOM 96 O CYS A 7 18.046 3.718 -4.519 1.00 0.00 O ATOM 97 CB CYS A 7 15.180 3.219 -4.601 1.00 0.00 C ATOM 98 SG CYS A 7 15.391 4.618 -5.729 1.00 0.00 S ATOM 0 H CYS A 7 15.991 1.052 -2.875 1.00 0.00 H new ATOM 0 HA CYS A 7 16.370 1.828 -5.757 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.204 2.769 -4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.171 3.595 -3.578 1.00 0.00 H new ATOM 103 N VAL A 8 18.345 1.764 -3.543 1.00 0.00 N ATOM 104 CA VAL A 8 19.710 2.119 -3.023 1.00 0.00 C ATOM 105 C VAL A 8 20.755 2.232 -4.156 1.00 0.00 C ATOM 106 O VAL A 8 21.769 2.878 -3.997 1.00 0.00 O ATOM 107 CB VAL A 8 20.082 1.005 -2.015 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.499 1.148 -1.517 1.00 0.00 C ATOM 109 CG2 VAL A 8 19.127 1.039 -0.845 1.00 0.00 C ATOM 0 H VAL A 8 18.031 0.823 -3.304 1.00 0.00 H new ATOM 0 HA VAL A 8 19.701 3.100 -2.548 1.00 0.00 H new ATOM 0 HB VAL A 8 20.006 0.049 -2.533 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.719 0.347 -0.812 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.188 1.090 -2.359 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.614 2.111 -1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 8 19.391 0.254 -0.137 1.00 0.00 H new ATOM 0 HG22 VAL A 8 19.190 2.009 -0.352 1.00 0.00 H new ATOM 0 HG23 VAL A 8 18.109 0.879 -1.201 1.00 0.00 H new ATOM 119 N TRP A 9 20.487 1.599 -5.262 1.00 0.00 N ATOM 120 CA TRP A 9 21.430 1.629 -6.435 1.00 0.00 C ATOM 121 C TRP A 9 22.751 0.943 -6.018 1.00 0.00 C ATOM 122 O TRP A 9 23.650 1.547 -5.470 1.00 0.00 O ATOM 123 CB TRP A 9 21.689 3.107 -6.864 1.00 0.00 C ATOM 124 CG TRP A 9 21.577 3.296 -8.390 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.048 4.423 -8.940 1.00 0.00 C ATOM 126 CD2 TRP A 9 21.955 2.450 -9.385 1.00 0.00 C ATOM 127 NE1 TRP A 9 21.134 4.199 -10.234 1.00 0.00 N ATOM 128 CE2 TRP A 9 21.662 3.047 -10.609 1.00 0.00 C ATOM 129 CE3 TRP A 9 22.545 1.185 -9.384 1.00 0.00 C ATOM 130 CZ2 TRP A 9 21.945 2.398 -11.806 1.00 0.00 C ATOM 131 CZ3 TRP A 9 22.831 0.531 -10.575 1.00 0.00 C ATOM 132 CH2 TRP A 9 22.531 1.138 -11.784 1.00 0.00 C ATOM 0 H TRP A 9 19.641 1.050 -5.414 1.00 0.00 H new ATOM 0 HA TRP A 9 20.998 1.099 -7.284 1.00 0.00 H new ATOM 0 HB2 TRP A 9 20.973 3.760 -6.365 1.00 0.00 H new ATOM 0 HB3 TRP A 9 22.682 3.411 -6.533 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.653 5.292 -8.436 1.00 0.00 H new ATOM 0 HE1 TRP A 9 20.808 4.883 -10.916 1.00 0.00 H new ATOM 0 HE3 TRP A 9 22.782 0.709 -8.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 21.710 2.871 -12.748 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 23.286 -0.448 -10.559 1.00 0.00 H new ATOM 0 HH2 TRP A 9 22.753 0.631 -12.711 1.00 0.00 H new ATOM 143 N GLY A 10 22.842 -0.332 -6.293 1.00 0.00 N ATOM 144 CA GLY A 10 24.080 -1.101 -5.928 1.00 0.00 C ATOM 145 C GLY A 10 23.667 -2.446 -5.338 1.00 0.00 C ATOM 146 O GLY A 10 24.347 -3.438 -5.507 1.00 0.00 O ATOM 0 H GLY A 10 22.115 -0.879 -6.755 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.705 -1.251 -6.809 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.675 -0.539 -5.207 1.00 0.00 H new ATOM 150 N ALA A 11 22.556 -2.458 -4.653 1.00 0.00 N ATOM 151 CA ALA A 11 22.058 -3.733 -4.033 1.00 0.00 C ATOM 152 C ALA A 11 21.645 -4.714 -5.151 1.00 0.00 C ATOM 153 O ALA A 11 21.386 -4.300 -6.265 1.00 0.00 O ATOM 154 CB ALA A 11 20.863 -3.405 -3.171 1.00 0.00 C ATOM 0 H ALA A 11 21.966 -1.642 -4.492 1.00 0.00 H new ATOM 0 HA ALA A 11 22.838 -4.194 -3.427 1.00 0.00 H new ATOM 0 HB1 ALA A 11 20.485 -4.318 -2.711 1.00 0.00 H new ATOM 0 HB2 ALA A 11 21.158 -2.701 -2.393 1.00 0.00 H new ATOM 0 HB3 ALA A 11 20.082 -2.959 -3.787 1.00 0.00 H new ATOM 160 N VAL A 12 21.548 -5.981 -4.843 1.00 0.00 N ATOM 161 CA VAL A 12 21.158 -6.970 -5.900 1.00 0.00 C ATOM 162 C VAL A 12 19.619 -7.045 -6.073 1.00 0.00 C ATOM 163 O VAL A 12 19.039 -8.093 -6.265 1.00 0.00 O ATOM 164 CB VAL A 12 21.814 -8.327 -5.457 1.00 0.00 C ATOM 165 CG1 VAL A 12 21.204 -8.854 -4.180 1.00 0.00 C ATOM 166 CG2 VAL A 12 21.757 -9.373 -6.546 1.00 0.00 C ATOM 0 H VAL A 12 21.719 -6.374 -3.917 1.00 0.00 H new ATOM 0 HA VAL A 12 21.514 -6.685 -6.890 1.00 0.00 H new ATOM 0 HB VAL A 12 22.865 -8.110 -5.265 1.00 0.00 H new ATOM 0 HG11 VAL A 12 21.685 -9.793 -3.908 1.00 0.00 H new ATOM 0 HG12 VAL A 12 21.349 -8.127 -3.381 1.00 0.00 H new ATOM 0 HG13 VAL A 12 20.137 -9.022 -4.329 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.223 -10.293 -6.192 1.00 0.00 H new ATOM 0 HG22 VAL A 12 20.717 -9.570 -6.807 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.290 -9.012 -7.426 1.00 0.00 H new ATOM 176 N ASN A 13 18.993 -5.899 -6.006 1.00 0.00 N ATOM 177 CA ASN A 13 17.491 -5.826 -6.157 1.00 0.00 C ATOM 178 C ASN A 13 17.034 -4.424 -6.607 1.00 0.00 C ATOM 179 O ASN A 13 15.878 -4.088 -6.423 1.00 0.00 O ATOM 180 CB ASN A 13 16.760 -6.088 -4.813 1.00 0.00 C ATOM 181 CG ASN A 13 16.957 -7.467 -4.187 1.00 0.00 C ATOM 182 OD1 ASN A 13 18.022 -7.833 -3.729 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.925 -8.257 -4.146 1.00 0.00 N ATOM 0 H ASN A 13 19.451 -5.001 -5.853 1.00 0.00 H new ATOM 0 HA ASN A 13 17.242 -6.586 -6.897 1.00 0.00 H new ATOM 0 HB2 ASN A 13 17.088 -5.337 -4.094 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.692 -5.934 -4.970 1.00 0.00 H new ATOM 0 HD21 ASN A 13 16.009 -9.184 -3.729 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.032 -7.949 -4.530 1.00 0.00 H new ATOM 190 N TYR A 14 17.914 -3.634 -7.163 1.00 0.00 N ATOM 191 CA TYR A 14 17.470 -2.268 -7.590 1.00 0.00 C ATOM 192 C TYR A 14 16.696 -2.363 -8.896 1.00 0.00 C ATOM 193 O TYR A 14 17.004 -3.155 -9.761 1.00 0.00 O ATOM 194 CB TYR A 14 18.718 -1.392 -7.743 1.00 0.00 C ATOM 195 CG TYR A 14 18.387 0.021 -8.251 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.110 1.045 -7.367 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.367 0.289 -9.603 1.00 0.00 C ATOM 198 CE1 TYR A 14 17.818 2.320 -7.816 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.076 1.559 -10.055 1.00 0.00 C ATOM 200 CZ TYR A 14 17.801 2.581 -9.166 1.00 0.00 C ATOM 201 OH TYR A 14 17.511 3.852 -9.609 1.00 0.00 O ATOM 0 H TYR A 14 18.893 -3.862 -7.338 1.00 0.00 H new ATOM 0 HA TYR A 14 16.807 -1.824 -6.848 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.227 -1.319 -6.782 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.411 -1.870 -8.435 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.122 0.847 -6.305 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.580 -0.498 -10.311 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.604 3.108 -7.109 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.063 1.757 -11.117 1.00 0.00 H new ATOM 0 HH TYR A 14 17.540 3.872 -10.588 1.00 0.00 H new ATOM 211 N THR A 15 15.703 -1.541 -9.008 1.00 0.00 N ATOM 212 CA THR A 15 14.851 -1.517 -10.221 1.00 0.00 C ATOM 213 C THR A 15 15.294 -0.441 -11.211 1.00 0.00 C ATOM 214 O THR A 15 15.076 0.724 -10.952 1.00 0.00 O ATOM 215 CB THR A 15 13.424 -1.256 -9.731 1.00 0.00 C ATOM 216 OG1 THR A 15 13.554 -0.343 -8.643 1.00 0.00 O ATOM 217 CG2 THR A 15 12.832 -2.468 -9.063 1.00 0.00 C ATOM 0 H THR A 15 15.437 -0.866 -8.291 1.00 0.00 H new ATOM 0 HA THR A 15 14.925 -2.461 -10.760 1.00 0.00 H new ATOM 0 HB THR A 15 12.821 -0.935 -10.580 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.763 0.234 -8.604 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.819 -2.241 -8.730 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.804 -3.296 -9.771 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.443 -2.745 -8.204 1.00 0.00 H new ATOM 225 N SER A 16 15.899 -0.808 -12.312 1.00 0.00 N ATOM 226 CA SER A 16 16.340 0.193 -13.317 1.00 0.00 C ATOM 227 C SER A 16 15.123 1.046 -13.738 1.00 0.00 C ATOM 228 O SER A 16 15.234 2.229 -13.996 1.00 0.00 O ATOM 229 CB SER A 16 16.915 -0.621 -14.448 1.00 0.00 C ATOM 230 OG SER A 16 18.205 -0.990 -13.970 1.00 0.00 O ATOM 0 H SER A 16 16.107 -1.776 -12.556 1.00 0.00 H new ATOM 0 HA SER A 16 17.087 0.896 -12.949 1.00 0.00 H new ATOM 0 HB2 SER A 16 16.302 -1.496 -14.665 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.979 -0.040 -15.368 1.00 0.00 H new ATOM 0 HG SER A 16 18.662 -1.532 -14.647 1.00 0.00 H new ATOM 236 N ASP A 17 13.981 0.413 -13.810 1.00 0.00 N ATOM 237 CA ASP A 17 12.745 1.148 -14.199 1.00 0.00 C ATOM 238 C ASP A 17 11.644 0.781 -13.186 1.00 0.00 C ATOM 239 O ASP A 17 10.883 -0.148 -13.365 1.00 0.00 O ATOM 240 CB ASP A 17 12.329 0.761 -15.635 1.00 0.00 C ATOM 241 CG ASP A 17 11.537 1.962 -16.171 1.00 0.00 C ATOM 242 OD1 ASP A 17 12.209 2.818 -16.708 1.00 0.00 O ATOM 243 OD2 ASP A 17 10.332 1.992 -16.015 1.00 0.00 O ATOM 0 H ASP A 17 13.853 -0.580 -13.616 1.00 0.00 H new ATOM 0 HA ASP A 17 12.914 2.225 -14.187 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.202 0.558 -16.255 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.720 -0.143 -15.637 1.00 0.00 H new ATOM 248 N CYS A 18 11.605 1.522 -12.119 1.00 0.00 N ATOM 249 CA CYS A 18 10.598 1.298 -11.036 1.00 0.00 C ATOM 250 C CYS A 18 9.165 1.108 -11.597 1.00 0.00 C ATOM 251 O CYS A 18 8.560 0.060 -11.447 1.00 0.00 O ATOM 252 CB CYS A 18 10.712 2.499 -10.129 1.00 0.00 C ATOM 253 SG CYS A 18 10.054 2.425 -8.448 1.00 0.00 S ATOM 0 H CYS A 18 12.245 2.297 -11.943 1.00 0.00 H new ATOM 0 HA CYS A 18 10.795 0.374 -10.492 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.770 2.749 -10.052 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.223 3.333 -10.632 1.00 0.00 H new ATOM 258 N ASN A 19 8.665 2.130 -12.248 1.00 0.00 N ATOM 259 CA ASN A 19 7.288 2.030 -12.815 1.00 0.00 C ATOM 260 C ASN A 19 7.248 1.013 -13.959 1.00 0.00 C ATOM 261 O ASN A 19 6.320 0.243 -14.028 1.00 0.00 O ATOM 262 CB ASN A 19 6.844 3.420 -13.318 1.00 0.00 C ATOM 263 CG ASN A 19 5.376 3.412 -13.792 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.647 2.326 -13.752 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.862 4.426 -14.214 1.00 0.00 N flip ATOM 0 H ASN A 19 9.144 3.016 -12.409 1.00 0.00 H new ATOM 0 HA ASN A 19 6.605 1.689 -12.037 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.965 4.152 -12.519 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.490 3.734 -14.138 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.401 5.291 -14.259 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.890 4.414 -14.524 1.00 0.00 H new ATOM 272 N GLY A 20 8.205 1.010 -14.842 1.00 0.00 N ATOM 273 CA GLY A 20 8.221 0.031 -15.985 1.00 0.00 C ATOM 274 C GLY A 20 8.005 -1.369 -15.427 1.00 0.00 C ATOM 275 O GLY A 20 7.159 -2.114 -15.884 1.00 0.00 O ATOM 0 H GLY A 20 8.996 1.654 -14.827 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.440 0.276 -16.704 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.171 0.084 -16.516 1.00 0.00 H new ATOM 279 N GLU A 21 8.781 -1.705 -14.431 1.00 0.00 N ATOM 280 CA GLU A 21 8.658 -3.049 -13.794 1.00 0.00 C ATOM 281 C GLU A 21 7.281 -3.196 -13.150 1.00 0.00 C ATOM 282 O GLU A 21 6.521 -4.072 -13.506 1.00 0.00 O ATOM 283 CB GLU A 21 9.744 -3.200 -12.707 1.00 0.00 C ATOM 284 CG GLU A 21 9.635 -4.560 -11.922 1.00 0.00 C ATOM 285 CD GLU A 21 9.745 -5.773 -12.871 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.765 -5.845 -13.529 1.00 0.00 O ATOM 287 OE2 GLU A 21 8.810 -6.562 -12.886 1.00 0.00 O ATOM 0 H GLU A 21 9.499 -1.103 -14.029 1.00 0.00 H new ATOM 0 HA GLU A 21 8.784 -3.819 -14.555 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.728 -3.131 -13.171 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.665 -2.372 -12.003 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.423 -4.612 -11.171 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.685 -4.599 -11.390 1.00 0.00 H new ATOM 294 N CYS A 22 6.984 -2.328 -12.218 1.00 0.00 N ATOM 295 CA CYS A 22 5.672 -2.370 -11.500 1.00 0.00 C ATOM 296 C CYS A 22 4.506 -2.516 -12.495 1.00 0.00 C ATOM 297 O CYS A 22 3.596 -3.308 -12.313 1.00 0.00 O ATOM 298 CB CYS A 22 5.595 -1.091 -10.659 1.00 0.00 C ATOM 299 SG CYS A 22 4.962 -1.430 -8.997 1.00 0.00 S ATOM 0 H CYS A 22 7.606 -1.578 -11.918 1.00 0.00 H new ATOM 0 HA CYS A 22 5.593 -3.239 -10.847 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.585 -0.640 -10.588 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.950 -0.366 -11.155 1.00 0.00 H new ATOM 304 N LYS A 23 4.562 -1.756 -13.553 1.00 0.00 N ATOM 305 CA LYS A 23 3.506 -1.807 -14.597 1.00 0.00 C ATOM 306 C LYS A 23 3.525 -3.230 -15.160 1.00 0.00 C ATOM 307 O LYS A 23 2.490 -3.844 -15.332 1.00 0.00 O ATOM 308 CB LYS A 23 3.866 -0.740 -15.620 1.00 0.00 C ATOM 309 CG LYS A 23 2.601 -0.355 -16.381 1.00 0.00 C ATOM 310 CD LYS A 23 2.810 1.067 -16.887 1.00 0.00 C ATOM 311 CE LYS A 23 1.472 1.608 -17.398 1.00 0.00 C ATOM 312 NZ LYS A 23 1.603 3.073 -17.661 1.00 0.00 N ATOM 0 H LYS A 23 5.311 -1.089 -13.740 1.00 0.00 H new ATOM 0 HA LYS A 23 2.496 -1.603 -14.242 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.290 0.133 -15.124 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.623 -1.115 -16.308 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.425 -1.039 -17.211 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.727 -0.410 -15.732 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.193 1.700 -16.087 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.552 1.079 -17.685 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.180 1.087 -18.310 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.688 1.427 -16.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.696 3.446 -18.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.864 3.562 -16.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.340 3.233 -18.377 1.00 0.00 H new ATOM 326 N ARG A 24 4.701 -3.726 -15.437 1.00 0.00 N ATOM 327 CA ARG A 24 4.820 -5.108 -15.974 1.00 0.00 C ATOM 328 C ARG A 24 4.198 -6.089 -14.944 1.00 0.00 C ATOM 329 O ARG A 24 3.814 -7.189 -15.290 1.00 0.00 O ATOM 330 CB ARG A 24 6.330 -5.336 -16.208 1.00 0.00 C ATOM 331 CG ARG A 24 6.557 -6.057 -17.543 1.00 0.00 C ATOM 332 CD ARG A 24 6.376 -7.565 -17.340 1.00 0.00 C ATOM 333 NE ARG A 24 7.509 -8.010 -16.463 1.00 0.00 N ATOM 334 CZ ARG A 24 8.270 -8.981 -16.868 1.00 0.00 C ATOM 335 NH1 ARG A 24 9.210 -8.690 -17.713 1.00 0.00 N ATOM 336 NH2 ARG A 24 8.031 -10.168 -16.402 1.00 0.00 N ATOM 0 H ARG A 24 5.584 -3.231 -15.314 1.00 0.00 H new ATOM 0 HA ARG A 24 4.287 -5.269 -16.911 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.854 -4.380 -16.209 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.747 -5.927 -15.392 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.853 -5.692 -18.291 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.559 -5.846 -17.918 1.00 0.00 H new ATOM 0 HD2 ARG A 24 5.415 -7.782 -16.874 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.393 -8.091 -18.295 1.00 0.00 H new ATOM 0 HE ARG A 24 7.678 -7.558 -15.565 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.328 -7.729 -18.033 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.831 -9.422 -18.057 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.267 -10.312 -15.741 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.607 -10.957 -16.696 1.00 0.00 H new ATOM 350 N ARG A 25 4.104 -5.669 -13.707 1.00 0.00 N ATOM 351 CA ARG A 25 3.511 -6.559 -12.657 1.00 0.00 C ATOM 352 C ARG A 25 1.998 -6.385 -12.601 1.00 0.00 C ATOM 353 O ARG A 25 1.348 -6.926 -11.729 1.00 0.00 O ATOM 354 CB ARG A 25 4.073 -6.207 -11.280 1.00 0.00 C ATOM 355 CG ARG A 25 5.563 -5.959 -11.429 1.00 0.00 C ATOM 356 CD ARG A 25 6.290 -6.202 -10.117 1.00 0.00 C ATOM 357 NE ARG A 25 7.566 -6.847 -10.540 1.00 0.00 N ATOM 358 CZ ARG A 25 7.764 -8.122 -10.379 1.00 0.00 C ATOM 359 NH1 ARG A 25 7.533 -8.668 -9.220 1.00 0.00 N ATOM 360 NH2 ARG A 25 8.185 -8.763 -11.424 1.00 0.00 N ATOM 0 H ARG A 25 4.410 -4.753 -13.378 1.00 0.00 H new ATOM 0 HA ARG A 25 3.762 -7.587 -12.917 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.578 -5.322 -10.882 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.891 -7.018 -10.576 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.969 -6.614 -12.200 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.733 -4.934 -11.759 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.470 -5.271 -9.579 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.715 -6.847 -9.453 1.00 0.00 H new ATOM 0 HE ARG A 25 8.298 -6.277 -10.964 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.199 -8.096 -8.444 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.686 -9.668 -9.088 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.340 -8.264 -12.300 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.362 -9.766 -11.370 1.00 0.00 H new ATOM 374 N GLY A 26 1.455 -5.630 -13.512 1.00 0.00 N ATOM 375 CA GLY A 26 -0.017 -5.414 -13.516 1.00 0.00 C ATOM 376 C GLY A 26 -0.343 -4.267 -12.558 1.00 0.00 C ATOM 377 O GLY A 26 -1.502 -3.955 -12.350 1.00 0.00 O ATOM 0 H GLY A 26 1.967 -5.153 -14.254 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.362 -5.176 -14.522 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.534 -6.323 -13.208 1.00 0.00 H new ATOM 381 N TYR A 27 0.662 -3.640 -11.990 1.00 0.00 N ATOM 382 CA TYR A 27 0.371 -2.516 -11.041 1.00 0.00 C ATOM 383 C TYR A 27 0.237 -1.203 -11.819 1.00 0.00 C ATOM 384 O TYR A 27 0.883 -1.011 -12.828 1.00 0.00 O ATOM 385 CB TYR A 27 1.525 -2.459 -10.050 1.00 0.00 C ATOM 386 CG TYR A 27 1.659 -3.796 -9.289 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.622 -4.719 -9.204 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.842 -4.076 -8.637 1.00 0.00 C ATOM 389 CE1 TYR A 27 0.774 -5.875 -8.486 1.00 0.00 C ATOM 390 CE2 TYR A 27 2.990 -5.237 -7.915 1.00 0.00 C ATOM 391 CZ TYR A 27 1.955 -6.137 -7.836 1.00 0.00 C ATOM 392 OH TYR A 27 2.069 -7.281 -7.083 1.00 0.00 O ATOM 0 H TYR A 27 1.649 -3.851 -12.137 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.568 -2.673 -10.510 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.453 -2.241 -10.578 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.363 -1.647 -9.342 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.312 -4.522 -9.709 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.662 -3.375 -8.694 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.039 -6.584 -8.431 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.922 -5.442 -7.409 1.00 0.00 H new ATOM 0 HH TYR A 27 2.964 -7.324 -6.687 1.00 0.00 H new ATOM 402 N LYS A 28 -0.596 -0.321 -11.336 1.00 0.00 N ATOM 403 CA LYS A 28 -0.812 0.996 -12.014 1.00 0.00 C ATOM 404 C LYS A 28 0.514 1.748 -12.240 1.00 0.00 C ATOM 405 O LYS A 28 0.663 2.465 -13.213 1.00 0.00 O ATOM 406 CB LYS A 28 -1.801 1.804 -11.124 1.00 0.00 C ATOM 407 CG LYS A 28 -1.208 2.095 -9.710 1.00 0.00 C ATOM 408 CD LYS A 28 -2.283 1.931 -8.592 1.00 0.00 C ATOM 409 CE LYS A 28 -3.438 2.957 -8.737 1.00 0.00 C ATOM 410 NZ LYS A 28 -4.536 2.619 -7.772 1.00 0.00 N ATOM 0 H LYS A 28 -1.146 -0.457 -10.488 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.231 0.852 -13.010 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.045 2.746 -11.616 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.733 1.248 -11.019 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.376 1.418 -9.517 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -0.807 3.108 -9.684 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.690 0.920 -8.627 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.812 2.052 -7.616 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.069 3.965 -8.545 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.821 2.947 -9.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -5.309 3.308 -7.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.895 1.664 -7.975 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.166 2.651 -6.800 1.00 0.00 H new ATOM 424 N GLY A 29 1.445 1.575 -11.345 1.00 0.00 N ATOM 425 CA GLY A 29 2.758 2.267 -11.493 1.00 0.00 C ATOM 426 C GLY A 29 3.348 2.566 -10.124 1.00 0.00 C ATOM 427 O GLY A 29 2.660 2.472 -9.126 1.00 0.00 O ATOM 0 H GLY A 29 1.355 0.985 -10.518 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.444 1.643 -12.065 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.629 3.194 -12.052 1.00 0.00 H new ATOM 431 N GLY A 30 4.609 2.906 -10.097 1.00 0.00 N ATOM 432 CA GLY A 30 5.304 3.211 -8.819 1.00 0.00 C ATOM 433 C GLY A 30 6.414 4.227 -9.020 1.00 0.00 C ATOM 434 O GLY A 30 6.445 4.946 -10.002 1.00 0.00 O ATOM 0 H GLY A 30 5.196 2.986 -10.927 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.585 3.594 -8.095 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.720 2.294 -8.401 1.00 0.00 H new ATOM 438 N HIS A 31 7.318 4.269 -8.076 1.00 0.00 N ATOM 439 CA HIS A 31 8.455 5.247 -8.178 1.00 0.00 C ATOM 440 C HIS A 31 9.460 4.985 -7.043 1.00 0.00 C ATOM 441 O HIS A 31 9.211 4.180 -6.165 1.00 0.00 O ATOM 442 CB HIS A 31 7.942 6.665 -7.943 1.00 0.00 C ATOM 443 CG HIS A 31 6.931 6.608 -6.742 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.655 6.283 -6.786 1.00 0.00 N ATOM 445 CD2 HIS A 31 7.182 6.879 -5.377 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.121 6.333 -5.603 1.00 0.00 C ATOM 447 NE2 HIS A 31 6.043 6.692 -4.765 1.00 0.00 N ATOM 0 H HIS A 31 7.324 3.677 -7.245 1.00 0.00 H new ATOM 0 HA HIS A 31 8.906 5.136 -9.164 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.768 7.339 -7.717 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.453 7.049 -8.838 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.153 6.026 -7.636 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.120 7.178 -4.933 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.092 6.114 -5.360 1.00 0.00 H new ATOM 456 N CYS A 32 10.558 5.697 -7.068 1.00 0.00 N ATOM 457 CA CYS A 32 11.568 5.508 -5.979 1.00 0.00 C ATOM 458 C CYS A 32 10.994 6.273 -4.775 1.00 0.00 C ATOM 459 O CYS A 32 10.223 7.193 -4.961 1.00 0.00 O ATOM 460 CB CYS A 32 12.902 6.127 -6.355 1.00 0.00 C ATOM 461 SG CYS A 32 14.182 6.096 -5.081 1.00 0.00 S ATOM 0 H CYS A 32 10.798 6.388 -7.779 1.00 0.00 H new ATOM 0 HA CYS A 32 11.741 4.450 -5.782 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.283 5.611 -7.236 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.730 7.164 -6.643 1.00 0.00 H new ATOM 504 N ALA A 36 17.415 10.349 -0.570 1.00 0.00 N ATOM 505 CA ALA A 36 18.568 9.491 -0.978 1.00 0.00 C ATOM 506 C ALA A 36 18.150 8.187 -1.702 1.00 0.00 C ATOM 507 O ALA A 36 18.938 7.269 -1.743 1.00 0.00 O ATOM 508 CB ALA A 36 19.361 9.171 0.268 1.00 0.00 C ATOM 0 HA ALA A 36 19.164 10.044 -1.704 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.213 8.544 0.006 1.00 0.00 H new ATOM 0 HB2 ALA A 36 19.717 10.097 0.720 1.00 0.00 H new ATOM 0 HB3 ALA A 36 18.725 8.641 0.978 1.00 0.00 H new ATOM 514 N ASN A 37 16.965 8.126 -2.270 1.00 0.00 N ATOM 515 CA ASN A 37 16.509 6.881 -2.992 1.00 0.00 C ATOM 516 C ASN A 37 16.894 5.598 -2.222 1.00 0.00 C ATOM 517 O ASN A 37 17.963 5.051 -2.388 1.00 0.00 O ATOM 518 CB ASN A 37 17.157 6.918 -4.407 1.00 0.00 C ATOM 519 CG ASN A 37 16.564 8.073 -5.235 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.265 9.133 -4.727 1.00 0.00 O ATOM 521 ND2 ASN A 37 16.371 7.946 -6.515 1.00 0.00 N ATOM 0 H ASN A 37 16.287 8.888 -2.266 1.00 0.00 H new ATOM 0 HA ASN A 37 15.422 6.861 -3.068 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.236 7.042 -4.317 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.987 5.970 -4.918 1.00 0.00 H new ATOM 0 HD21 ASN A 37 15.982 8.721 -7.051 1.00 0.00 H new ATOM 0 HD22 ASN A 37 16.609 7.071 -6.982 1.00 0.00 H new ATOM 528 N VAL A 38 16.012 5.138 -1.380 1.00 0.00 N ATOM 529 CA VAL A 38 16.309 3.900 -0.589 1.00 0.00 C ATOM 530 C VAL A 38 15.435 2.712 -1.015 1.00 0.00 C ATOM 531 O VAL A 38 15.893 1.588 -1.031 1.00 0.00 O ATOM 532 CB VAL A 38 16.101 4.240 0.927 1.00 0.00 C ATOM 533 CG1 VAL A 38 17.062 5.338 1.316 1.00 0.00 C ATOM 534 CG2 VAL A 38 14.696 4.717 1.214 1.00 0.00 C ATOM 0 H VAL A 38 15.101 5.560 -1.202 1.00 0.00 H new ATOM 0 HA VAL A 38 17.338 3.592 -0.774 1.00 0.00 H new ATOM 0 HB VAL A 38 16.278 3.330 1.500 1.00 0.00 H new ATOM 0 HG11 VAL A 38 16.927 5.584 2.369 1.00 0.00 H new ATOM 0 HG12 VAL A 38 18.085 5.001 1.150 1.00 0.00 H new ATOM 0 HG13 VAL A 38 16.868 6.223 0.709 1.00 0.00 H new ATOM 0 HG21 VAL A 38 14.598 4.941 2.276 1.00 0.00 H new ATOM 0 HG22 VAL A 38 14.491 5.616 0.633 1.00 0.00 H new ATOM 0 HG23 VAL A 38 13.984 3.938 0.940 1.00 0.00 H new ATOM 544 N ASN A 39 14.196 2.958 -1.348 1.00 0.00 N ATOM 545 CA ASN A 39 13.295 1.835 -1.771 1.00 0.00 C ATOM 546 C ASN A 39 12.329 2.268 -2.870 1.00 0.00 C ATOM 547 O ASN A 39 12.062 3.446 -2.994 1.00 0.00 O ATOM 548 CB ASN A 39 12.522 1.338 -0.512 1.00 0.00 C ATOM 549 CG ASN A 39 13.091 -0.005 -0.027 1.00 0.00 C ATOM 550 OD1 ASN A 39 14.213 -0.371 -0.318 1.00 0.00 O ATOM 551 ND2 ASN A 39 12.351 -0.767 0.721 1.00 0.00 N ATOM 0 H ASN A 39 13.766 3.883 -1.347 1.00 0.00 H new ATOM 0 HA ASN A 39 13.894 1.026 -2.190 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.596 2.080 0.284 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.464 1.227 -0.748 1.00 0.00 H new ATOM 0 HD21 ASN A 39 12.714 -1.660 1.056 1.00 0.00 H new ATOM 0 HD22 ASN A 39 11.408 -0.473 0.973 1.00 0.00 H new ATOM 558 N CYS A 40 11.805 1.341 -3.629 1.00 0.00 N ATOM 559 CA CYS A 40 10.856 1.723 -4.717 1.00 0.00 C ATOM 560 C CYS A 40 9.464 1.273 -4.276 1.00 0.00 C ATOM 561 O CYS A 40 9.230 0.108 -4.008 1.00 0.00 O ATOM 562 CB CYS A 40 11.293 1.038 -6.044 1.00 0.00 C ATOM 563 SG CYS A 40 11.722 2.241 -7.324 1.00 0.00 S ATOM 0 H CYS A 40 11.991 0.342 -3.544 1.00 0.00 H new ATOM 0 HA CYS A 40 10.850 2.798 -4.895 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.150 0.392 -5.853 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.487 0.399 -6.404 1.00 0.00 H new ATOM 568 N TRP A 41 8.559 2.213 -4.229 1.00 0.00 N ATOM 569 CA TRP A 41 7.162 1.883 -3.793 1.00 0.00 C ATOM 570 C TRP A 41 6.183 2.076 -4.946 1.00 0.00 C ATOM 571 O TRP A 41 6.359 2.958 -5.763 1.00 0.00 O ATOM 572 CB TRP A 41 6.701 2.794 -2.658 1.00 0.00 C ATOM 573 CG TRP A 41 7.730 2.824 -1.533 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.809 3.645 -1.503 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.716 2.056 -0.425 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.385 3.318 -0.365 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.813 2.371 0.367 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.819 1.069 -0.023 1.00 0.00 C ATOM 579 CZ2 TRP A 41 9.009 1.695 1.575 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.013 0.391 1.178 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.111 0.704 1.982 1.00 0.00 C ATOM 0 H TRP A 41 8.720 3.191 -4.471 1.00 0.00 H new ATOM 0 HA TRP A 41 7.176 0.845 -3.459 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.542 3.803 -3.038 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.744 2.444 -2.272 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.118 4.382 -2.230 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.242 3.777 -0.057 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.970 0.829 -0.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.858 1.939 2.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.316 -0.374 1.487 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.266 0.182 2.915 1.00 0.00 H new ATOM 592 N CYS A 42 5.169 1.262 -4.984 1.00 0.00 N ATOM 593 CA CYS A 42 4.160 1.380 -6.079 1.00 0.00 C ATOM 594 C CYS A 42 2.873 1.935 -5.498 1.00 0.00 C ATOM 595 O CYS A 42 2.737 2.037 -4.299 1.00 0.00 O ATOM 596 CB CYS A 42 3.882 0.013 -6.691 1.00 0.00 C ATOM 597 SG CYS A 42 3.493 -0.164 -8.454 1.00 0.00 S ATOM 0 H CYS A 42 4.992 0.520 -4.307 1.00 0.00 H new ATOM 0 HA CYS A 42 4.545 2.042 -6.854 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.756 -0.608 -6.494 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.050 -0.421 -6.136 1.00 0.00 H new ATOM 602 N GLU A 43 1.960 2.266 -6.364 1.00 0.00 N ATOM 603 CA GLU A 43 0.656 2.820 -5.917 1.00 0.00 C ATOM 604 C GLU A 43 -0.401 1.719 -5.701 1.00 0.00 C ATOM 605 O GLU A 43 -1.332 1.898 -4.941 1.00 0.00 O ATOM 606 CB GLU A 43 0.201 3.832 -6.994 1.00 0.00 C ATOM 607 CG GLU A 43 0.996 5.188 -6.959 1.00 0.00 C ATOM 608 CD GLU A 43 2.201 5.192 -7.919 1.00 0.00 C ATOM 609 OE1 GLU A 43 1.956 5.146 -9.115 1.00 0.00 O ATOM 610 OE2 GLU A 43 3.302 5.250 -7.393 1.00 0.00 O ATOM 0 H GLU A 43 2.064 2.175 -7.375 1.00 0.00 H new ATOM 0 HA GLU A 43 0.771 3.308 -4.949 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.316 3.378 -7.978 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.861 4.039 -6.860 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.325 6.006 -7.221 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.345 5.375 -5.943 1.00 0.00 H new ATOM 617 N THR A 44 -0.241 0.626 -6.392 1.00 0.00 N ATOM 618 CA THR A 44 -1.186 -0.534 -6.275 1.00 0.00 C ATOM 619 C THR A 44 -1.365 -0.960 -4.798 1.00 0.00 C ATOM 620 O THR A 44 -2.467 -1.419 -4.550 1.00 0.00 O ATOM 621 CB THR A 44 -0.614 -1.741 -7.094 1.00 0.00 C ATOM 622 OG1 THR A 44 -1.230 -2.942 -6.631 1.00 0.00 O ATOM 623 CG2 THR A 44 0.855 -1.913 -6.800 1.00 0.00 C ATOM 624 OXT THR A 44 -0.431 -0.837 -4.018 1.00 0.00 O ATOM 0 H THR A 44 0.523 0.479 -7.051 1.00 0.00 H new ATOM 0 HA THR A 44 -2.158 -0.233 -6.666 1.00 0.00 H new ATOM 0 HB THR A 44 -0.794 -1.553 -8.152 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.414 -3.530 -7.393 1.00 0.00 H new ATOM 0 HG21 THR A 44 1.245 -2.754 -7.373 1.00 0.00 H new ATOM 0 HG22 THR A 44 1.390 -1.005 -7.078 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.993 -2.104 -5.736 1.00 0.00 H new