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 Set 1.1: A 6 SER OG : rot 53:sc= 0.766 USER MOD Set 1.2: A 39 ASN : amide:sc= -1.3 K(o=-0.53,f=-5.2!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 51:sc= 0.0683 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -2.01 F(o=-3.6!,f=-2) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ -150:sc= -1.14! (180deg=-2.34) USER MOD Single : A 31 HIS : no HD1:sc= -0.881 K(o=-0.88,f=-2.5) USER MOD Single : A 37 ASN : amide:sc= -0.446 X(o=-0.45,f=-0.0095) USER MOD Single : A 44 THR OG1 : rot 45:sc= 0.561 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 2 2.858 -0.317 -2.229 1.00 0.00 N ATOM 16 CA LYS A 2 3.507 -1.666 -2.115 1.00 0.00 C ATOM 17 C LYS A 2 5.001 -1.571 -2.471 1.00 0.00 C ATOM 18 O LYS A 2 5.407 -0.674 -3.173 1.00 0.00 O ATOM 19 CB LYS A 2 2.744 -2.611 -3.076 1.00 0.00 C ATOM 20 CG LYS A 2 3.237 -4.080 -2.982 1.00 0.00 C ATOM 21 CD LYS A 2 2.853 -4.709 -1.611 1.00 0.00 C ATOM 22 CE LYS A 2 3.416 -6.145 -1.541 1.00 0.00 C ATOM 23 NZ LYS A 2 2.911 -6.840 -0.311 1.00 0.00 N ATOM 0 HA LYS A 2 3.457 -2.050 -1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.679 -2.573 -2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.863 -2.256 -4.100 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.801 -4.667 -3.791 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.319 -4.114 -3.112 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.254 -4.107 -0.795 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.769 -4.723 -1.494 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.121 -6.703 -2.430 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.506 -6.116 -1.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.296 -7.805 -0.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.214 -6.314 0.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.872 -6.883 -0.338 1.00 0.00 H new ATOM 37 N LEU A 3 5.799 -2.483 -1.989 1.00 0.00 N ATOM 38 CA LEU A 3 7.271 -2.446 -2.297 1.00 0.00 C ATOM 39 C LEU A 3 7.651 -3.609 -3.213 1.00 0.00 C ATOM 40 O LEU A 3 7.564 -4.754 -2.817 1.00 0.00 O ATOM 41 CB LEU A 3 8.053 -2.536 -0.972 1.00 0.00 C ATOM 42 CG LEU A 3 9.584 -2.421 -1.209 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.923 -1.108 -1.870 1.00 0.00 C ATOM 44 CD2 LEU A 3 10.325 -2.513 0.103 1.00 0.00 C ATOM 0 H LEU A 3 5.502 -3.256 -1.394 1.00 0.00 H new ATOM 0 HA LEU A 3 7.516 -1.516 -2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.727 -1.742 -0.300 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.830 -3.482 -0.479 1.00 0.00 H new ATOM 0 HG LEU A 3 9.885 -3.242 -1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 3 11.000 -1.047 -2.027 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.412 -1.041 -2.830 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.603 -0.285 -1.231 1.00 0.00 H new ATOM 0 HD21 LEU A 3 11.397 -2.431 -0.078 1.00 0.00 H new ATOM 0 HD22 LEU A 3 10.005 -1.704 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 3 10.109 -3.471 0.576 1.00 0.00 H new ATOM 56 N ILE A 4 8.078 -3.296 -4.406 1.00 0.00 N ATOM 57 CA ILE A 4 8.463 -4.380 -5.365 1.00 0.00 C ATOM 58 C ILE A 4 9.995 -4.496 -5.452 1.00 0.00 C ATOM 59 O ILE A 4 10.514 -5.527 -5.836 1.00 0.00 O ATOM 60 CB ILE A 4 7.803 -4.028 -6.730 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.331 -2.701 -7.326 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.303 -3.945 -6.561 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.455 -3.015 -8.281 1.00 0.00 C ATOM 0 H ILE A 4 8.178 -2.345 -4.760 1.00 0.00 H new ATOM 0 HA ILE A 4 8.111 -5.358 -5.037 1.00 0.00 H new ATOM 0 HB ILE A 4 8.066 -4.822 -7.429 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.530 -2.174 -7.845 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.683 -2.043 -6.531 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.842 -3.698 -7.518 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.923 -4.905 -6.212 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.061 -3.172 -5.832 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.838 -2.089 -8.710 1.00 0.00 H new ATOM 0 HD12 ILE A 4 10.256 -3.525 -7.745 1.00 0.00 H new ATOM 0 HD13 ILE A 4 9.085 -3.658 -9.079 1.00 0.00 H new ATOM 75 N GLY A 5 10.683 -3.440 -5.103 1.00 0.00 N ATOM 76 CA GLY A 5 12.183 -3.470 -5.156 1.00 0.00 C ATOM 77 C GLY A 5 12.767 -2.312 -4.344 1.00 0.00 C ATOM 78 O GLY A 5 12.036 -1.492 -3.823 1.00 0.00 O ATOM 0 H GLY A 5 10.277 -2.560 -4.784 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.548 -4.419 -4.763 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.518 -3.403 -6.191 1.00 0.00 H new ATOM 82 N SER A 6 14.069 -2.233 -4.261 1.00 0.00 N ATOM 83 CA SER A 6 14.697 -1.120 -3.469 1.00 0.00 C ATOM 84 C SER A 6 15.208 -0.029 -4.421 1.00 0.00 C ATOM 85 O SER A 6 15.202 -0.198 -5.627 1.00 0.00 O ATOM 86 CB SER A 6 15.888 -1.643 -2.650 1.00 0.00 C ATOM 87 OG SER A 6 16.174 -0.592 -1.735 1.00 0.00 O ATOM 0 H SER A 6 14.724 -2.880 -4.700 1.00 0.00 H new ATOM 0 HA SER A 6 13.941 -0.715 -2.796 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.637 -2.567 -2.129 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.745 -1.859 -3.288 1.00 0.00 H new ATOM 0 HG SER A 6 15.357 -0.347 -1.252 1.00 0.00 H new ATOM 93 N CYS A 7 15.651 1.072 -3.869 1.00 0.00 N ATOM 94 CA CYS A 7 16.155 2.174 -4.743 1.00 0.00 C ATOM 95 C CYS A 7 17.551 2.598 -4.267 1.00 0.00 C ATOM 96 O CYS A 7 17.927 3.745 -4.327 1.00 0.00 O ATOM 97 CB CYS A 7 15.143 3.322 -4.672 1.00 0.00 C ATOM 98 SG CYS A 7 15.235 4.557 -5.994 1.00 0.00 S ATOM 0 H CYS A 7 15.686 1.254 -2.866 1.00 0.00 H new ATOM 0 HA CYS A 7 16.252 1.856 -5.781 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.140 2.895 -4.673 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.271 3.833 -3.718 1.00 0.00 H new ATOM 103 N VAL A 8 18.299 1.633 -3.806 1.00 0.00 N ATOM 104 CA VAL A 8 19.691 1.887 -3.305 1.00 0.00 C ATOM 105 C VAL A 8 20.716 1.053 -4.102 1.00 0.00 C ATOM 106 O VAL A 8 20.940 -0.101 -3.786 1.00 0.00 O ATOM 107 CB VAL A 8 19.755 1.499 -1.794 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.060 1.948 -1.180 1.00 0.00 C ATOM 109 CG2 VAL A 8 18.602 2.091 -1.024 1.00 0.00 C ATOM 0 H VAL A 8 18.003 0.658 -3.752 1.00 0.00 H new ATOM 0 HA VAL A 8 19.935 2.941 -3.434 1.00 0.00 H new ATOM 0 HB VAL A 8 19.688 0.413 -1.736 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.082 1.667 -0.127 1.00 0.00 H new ATOM 0 HG12 VAL A 8 21.890 1.471 -1.701 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.150 3.031 -1.269 1.00 0.00 H new ATOM 0 HG21 VAL A 8 18.677 1.801 0.024 1.00 0.00 H new ATOM 0 HG22 VAL A 8 18.631 3.178 -1.103 1.00 0.00 H new ATOM 0 HG23 VAL A 8 17.662 1.723 -1.436 1.00 0.00 H new ATOM 119 N TRP A 9 21.296 1.622 -5.121 1.00 0.00 N ATOM 120 CA TRP A 9 22.315 0.881 -5.942 1.00 0.00 C ATOM 121 C TRP A 9 23.351 0.176 -5.038 1.00 0.00 C ATOM 122 O TRP A 9 24.245 0.801 -4.498 1.00 0.00 O ATOM 123 CB TRP A 9 23.064 1.855 -6.870 1.00 0.00 C ATOM 124 CG TRP A 9 24.010 1.017 -7.746 1.00 0.00 C ATOM 125 CD1 TRP A 9 25.352 0.875 -7.573 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.630 0.296 -8.814 1.00 0.00 C ATOM 127 NE1 TRP A 9 25.690 0.067 -8.564 1.00 0.00 N ATOM 128 CE2 TRP A 9 24.725 -0.342 -9.375 1.00 0.00 C ATOM 129 CE3 TRP A 9 22.364 0.140 -9.360 1.00 0.00 C ATOM 130 CZ2 TRP A 9 24.551 -1.145 -10.501 1.00 0.00 C ATOM 131 CZ3 TRP A 9 22.185 -0.660 -10.487 1.00 0.00 C ATOM 132 CH2 TRP A 9 23.281 -1.303 -11.060 1.00 0.00 C ATOM 0 H TRP A 9 21.111 2.577 -5.429 1.00 0.00 H new ATOM 0 HA TRP A 9 21.781 0.135 -6.531 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.361 2.413 -7.489 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.626 2.585 -6.288 1.00 0.00 H new ATOM 0 HD1 TRP A 9 25.984 1.313 -6.815 1.00 0.00 H new ATOM 0 HE1 TRP A 9 26.656 -0.230 -8.699 1.00 0.00 H new ATOM 0 HE3 TRP A 9 21.517 0.639 -8.912 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 25.400 -1.646 -10.942 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 21.201 -0.781 -10.915 1.00 0.00 H new ATOM 0 HH2 TRP A 9 23.148 -1.922 -11.935 1.00 0.00 H new ATOM 143 N GLY A 10 23.215 -1.114 -4.896 1.00 0.00 N ATOM 144 CA GLY A 10 24.163 -1.880 -4.039 1.00 0.00 C ATOM 145 C GLY A 10 23.490 -3.157 -3.535 1.00 0.00 C ATOM 146 O GLY A 10 24.142 -4.152 -3.286 1.00 0.00 O ATOM 0 H GLY A 10 22.485 -1.672 -5.339 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.060 -2.130 -4.606 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.480 -1.268 -3.195 1.00 0.00 H new ATOM 150 N ALA A 11 22.188 -3.107 -3.398 1.00 0.00 N ATOM 151 CA ALA A 11 21.443 -4.319 -2.912 1.00 0.00 C ATOM 152 C ALA A 11 21.014 -5.173 -4.120 1.00 0.00 C ATOM 153 O ALA A 11 20.905 -4.667 -5.222 1.00 0.00 O ATOM 154 CB ALA A 11 20.223 -3.855 -2.158 1.00 0.00 C ATOM 0 H ALA A 11 21.610 -2.291 -3.598 1.00 0.00 H new ATOM 0 HA ALA A 11 22.078 -4.919 -2.261 1.00 0.00 H new ATOM 0 HB1 ALA A 11 19.668 -4.720 -1.796 1.00 0.00 H new ATOM 0 HB2 ALA A 11 20.530 -3.241 -1.311 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.588 -3.267 -2.820 1.00 0.00 H new ATOM 160 N VAL A 12 20.742 -6.434 -3.903 1.00 0.00 N ATOM 161 CA VAL A 12 20.327 -7.304 -5.055 1.00 0.00 C ATOM 162 C VAL A 12 18.803 -7.182 -5.303 1.00 0.00 C ATOM 163 O VAL A 12 18.092 -8.160 -5.408 1.00 0.00 O ATOM 164 CB VAL A 12 20.740 -8.775 -4.719 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.657 -9.663 -5.939 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.144 -8.842 -4.163 1.00 0.00 C ATOM 0 H VAL A 12 20.787 -6.897 -2.995 1.00 0.00 H new ATOM 0 HA VAL A 12 20.823 -6.989 -5.973 1.00 0.00 H new ATOM 0 HB VAL A 12 20.037 -9.130 -3.965 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.950 -10.678 -5.671 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.634 -9.669 -6.316 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.326 -9.284 -6.711 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.398 -9.878 -3.941 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.845 -8.446 -4.897 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.202 -8.250 -3.250 1.00 0.00 H new ATOM 176 N ASN A 13 18.336 -5.961 -5.375 1.00 0.00 N ATOM 177 CA ASN A 13 16.874 -5.715 -5.618 1.00 0.00 C ATOM 178 C ASN A 13 16.606 -4.297 -6.122 1.00 0.00 C ATOM 179 O ASN A 13 15.488 -3.834 -6.012 1.00 0.00 O ATOM 180 CB ASN A 13 16.088 -5.926 -4.297 1.00 0.00 C ATOM 181 CG ASN A 13 15.337 -7.247 -4.318 1.00 0.00 C ATOM 182 OD1 ASN A 13 14.532 -7.500 -5.185 1.00 0.00 O ATOM 183 ND2 ASN A 13 15.547 -8.130 -3.391 1.00 0.00 N ATOM 0 H ASN A 13 18.903 -5.119 -5.276 1.00 0.00 H new ATOM 0 HA ASN A 13 16.548 -6.419 -6.384 1.00 0.00 H new ATOM 0 HB2 ASN A 13 16.777 -5.908 -3.452 1.00 0.00 H new ATOM 0 HB3 ASN A 13 15.385 -5.106 -4.152 1.00 0.00 H new ATOM 0 HD21 ASN A 13 15.038 -9.014 -3.404 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.221 -7.940 -2.649 1.00 0.00 H new ATOM 190 N TYR A 14 17.595 -3.625 -6.652 1.00 0.00 N ATOM 191 CA TYR A 14 17.340 -2.232 -7.139 1.00 0.00 C ATOM 192 C TYR A 14 16.542 -2.317 -8.448 1.00 0.00 C ATOM 193 O TYR A 14 16.790 -3.184 -9.262 1.00 0.00 O ATOM 194 CB TYR A 14 18.690 -1.540 -7.389 1.00 0.00 C ATOM 195 CG TYR A 14 18.504 -0.102 -7.915 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.297 0.941 -7.042 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.530 0.171 -9.272 1.00 0.00 C ATOM 198 CE1 TYR A 14 18.119 2.229 -7.501 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.351 1.466 -9.730 1.00 0.00 C ATOM 200 CZ TYR A 14 18.143 2.503 -8.845 1.00 0.00 C ATOM 201 OH TYR A 14 17.951 3.800 -9.273 1.00 0.00 O ATOM 0 H TYR A 14 18.548 -3.968 -6.768 1.00 0.00 H new ATOM 0 HA TYR A 14 16.776 -1.660 -6.402 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.265 -1.518 -6.463 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.268 -2.119 -8.109 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.274 0.748 -5.980 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.691 -0.631 -9.978 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.959 3.031 -6.795 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.375 1.666 -10.791 1.00 0.00 H new ATOM 0 HH TYR A 14 17.997 3.832 -10.251 1.00 0.00 H new ATOM 211 N THR A 15 15.620 -1.428 -8.629 1.00 0.00 N ATOM 212 CA THR A 15 14.783 -1.408 -9.857 1.00 0.00 C ATOM 213 C THR A 15 15.185 -0.281 -10.800 1.00 0.00 C ATOM 214 O THR A 15 14.832 0.854 -10.551 1.00 0.00 O ATOM 215 CB THR A 15 13.358 -1.213 -9.437 1.00 0.00 C ATOM 216 OG1 THR A 15 13.414 -0.209 -8.437 1.00 0.00 O ATOM 217 CG2 THR A 15 12.790 -2.426 -8.755 1.00 0.00 C ATOM 0 H THR A 15 15.402 -0.690 -7.959 1.00 0.00 H new ATOM 0 HA THR A 15 14.919 -2.348 -10.392 1.00 0.00 H new ATOM 0 HB THR A 15 12.748 -0.985 -10.311 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.928 0.556 -8.770 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.756 -2.233 -8.471 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.826 -3.277 -9.436 1.00 0.00 H new ATOM 0 HG23 THR A 15 13.376 -2.650 -7.863 1.00 0.00 H new ATOM 225 N SER A 16 15.902 -0.596 -11.839 1.00 0.00 N ATOM 226 CA SER A 16 16.321 0.465 -12.809 1.00 0.00 C ATOM 227 C SER A 16 15.062 1.180 -13.332 1.00 0.00 C ATOM 228 O SER A 16 15.048 2.381 -13.521 1.00 0.00 O ATOM 229 CB SER A 16 17.086 -0.201 -13.971 1.00 0.00 C ATOM 230 OG SER A 16 18.232 0.622 -14.135 1.00 0.00 O ATOM 0 H SER A 16 16.219 -1.539 -12.064 1.00 0.00 H new ATOM 0 HA SER A 16 16.971 1.195 -12.328 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.362 -1.228 -13.732 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.484 -0.235 -14.879 1.00 0.00 H new ATOM 0 HG SER A 16 18.787 0.269 -14.862 1.00 0.00 H new ATOM 236 N ASP A 17 14.024 0.420 -13.548 1.00 0.00 N ATOM 237 CA ASP A 17 12.764 1.024 -14.058 1.00 0.00 C ATOM 238 C ASP A 17 11.657 0.716 -13.036 1.00 0.00 C ATOM 239 O ASP A 17 10.862 -0.186 -13.213 1.00 0.00 O ATOM 240 CB ASP A 17 12.451 0.417 -15.427 1.00 0.00 C ATOM 241 CG ASP A 17 11.618 1.441 -16.203 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.690 1.986 -15.617 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.973 1.617 -17.356 1.00 0.00 O ATOM 0 H ASP A 17 13.995 -0.588 -13.394 1.00 0.00 H new ATOM 0 HA ASP A 17 12.847 2.104 -14.179 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.371 0.185 -15.963 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.903 -0.518 -15.316 1.00 0.00 H new ATOM 248 N CYS A 18 11.646 1.470 -11.973 1.00 0.00 N ATOM 249 CA CYS A 18 10.621 1.267 -10.904 1.00 0.00 C ATOM 250 C CYS A 18 9.202 1.137 -11.479 1.00 0.00 C ATOM 251 O CYS A 18 8.564 0.109 -11.347 1.00 0.00 O ATOM 252 CB CYS A 18 10.711 2.431 -9.931 1.00 0.00 C ATOM 253 SG CYS A 18 9.592 2.343 -8.517 1.00 0.00 S ATOM 0 H CYS A 18 12.308 2.225 -11.795 1.00 0.00 H new ATOM 0 HA CYS A 18 10.826 0.329 -10.388 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.734 2.495 -9.560 1.00 0.00 H new ATOM 0 HB3 CYS A 18 10.511 3.354 -10.475 1.00 0.00 H new ATOM 258 N ASN A 19 8.724 2.170 -12.130 1.00 0.00 N ATOM 259 CA ASN A 19 7.342 2.068 -12.698 1.00 0.00 C ATOM 260 C ASN A 19 7.346 1.101 -13.894 1.00 0.00 C ATOM 261 O ASN A 19 6.321 0.521 -14.187 1.00 0.00 O ATOM 262 CB ASN A 19 6.831 3.463 -13.145 1.00 0.00 C ATOM 263 CG ASN A 19 5.295 3.440 -13.335 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.605 2.332 -13.370 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.671 4.473 -13.456 1.00 0.00 N flip ATOM 0 H ASN A 19 9.211 3.052 -12.290 1.00 0.00 H new ATOM 0 HA ASN A 19 6.672 1.688 -11.927 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.100 4.212 -12.400 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.315 3.753 -14.078 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.159 5.369 -13.436 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.659 4.446 -13.578 1.00 0.00 H new ATOM 272 N GLY A 20 8.456 0.937 -14.563 1.00 0.00 N ATOM 273 CA GLY A 20 8.501 -0.008 -15.729 1.00 0.00 C ATOM 274 C GLY A 20 8.130 -1.393 -15.203 1.00 0.00 C ATOM 275 O GLY A 20 7.212 -2.037 -15.676 1.00 0.00 O ATOM 0 H GLY A 20 9.334 1.413 -14.357 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.805 0.307 -16.507 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.495 -0.020 -16.176 1.00 0.00 H new ATOM 279 N GLU A 21 8.848 -1.831 -14.210 1.00 0.00 N ATOM 280 CA GLU A 21 8.583 -3.171 -13.595 1.00 0.00 C ATOM 281 C GLU A 21 7.152 -3.151 -13.023 1.00 0.00 C ATOM 282 O GLU A 21 6.365 -4.048 -13.245 1.00 0.00 O ATOM 283 CB GLU A 21 9.660 -3.362 -12.509 1.00 0.00 C ATOM 284 CG GLU A 21 9.708 -4.796 -11.912 1.00 0.00 C ATOM 285 CD GLU A 21 9.860 -5.872 -12.996 1.00 0.00 C ATOM 286 OE1 GLU A 21 8.823 -6.310 -13.470 1.00 0.00 O ATOM 287 OE2 GLU A 21 10.984 -6.216 -13.309 1.00 0.00 O ATOM 0 H GLU A 21 9.620 -1.314 -13.788 1.00 0.00 H new ATOM 0 HA GLU A 21 8.639 -4.001 -14.299 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.635 -3.123 -12.933 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.480 -2.650 -11.704 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.540 -4.868 -11.212 1.00 0.00 H new ATOM 0 HG3 GLU A 21 8.796 -4.982 -11.344 1.00 0.00 H new ATOM 294 N CYS A 22 6.847 -2.109 -12.290 1.00 0.00 N ATOM 295 CA CYS A 22 5.477 -1.969 -11.677 1.00 0.00 C ATOM 296 C CYS A 22 4.388 -2.213 -12.747 1.00 0.00 C ATOM 297 O CYS A 22 3.475 -3.000 -12.569 1.00 0.00 O ATOM 298 CB CYS A 22 5.381 -0.566 -11.094 1.00 0.00 C ATOM 299 SG CYS A 22 4.254 -0.324 -9.705 1.00 0.00 S ATOM 0 H CYS A 22 7.487 -1.342 -12.085 1.00 0.00 H new ATOM 0 HA CYS A 22 5.321 -2.707 -10.890 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.379 -0.264 -10.776 1.00 0.00 H new ATOM 0 HB3 CYS A 22 5.082 0.112 -11.893 1.00 0.00 H new ATOM 304 N LYS A 23 4.501 -1.519 -13.849 1.00 0.00 N ATOM 305 CA LYS A 23 3.530 -1.662 -14.981 1.00 0.00 C ATOM 306 C LYS A 23 3.600 -3.133 -15.419 1.00 0.00 C ATOM 307 O LYS A 23 2.602 -3.755 -15.727 1.00 0.00 O ATOM 308 CB LYS A 23 3.965 -0.755 -16.151 1.00 0.00 C ATOM 309 CG LYS A 23 2.807 -0.604 -17.180 1.00 0.00 C ATOM 310 CD LYS A 23 2.040 0.717 -16.923 1.00 0.00 C ATOM 311 CE LYS A 23 2.849 1.907 -17.528 1.00 0.00 C ATOM 312 NZ LYS A 23 2.053 3.180 -17.521 1.00 0.00 N ATOM 0 H LYS A 23 5.244 -0.841 -14.018 1.00 0.00 H new ATOM 0 HA LYS A 23 2.521 -1.378 -14.683 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.253 0.225 -15.772 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.842 -1.178 -16.641 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.207 -0.611 -18.194 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.126 -1.451 -17.101 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.049 0.669 -17.374 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.897 0.866 -15.853 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.768 2.049 -16.959 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.141 1.666 -18.550 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.623 3.948 -17.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.189 3.052 -18.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.796 3.423 -16.543 1.00 0.00 H new ATOM 326 N ARG A 24 4.795 -3.658 -15.452 1.00 0.00 N ATOM 327 CA ARG A 24 4.999 -5.082 -15.848 1.00 0.00 C ATOM 328 C ARG A 24 4.221 -5.982 -14.865 1.00 0.00 C ATOM 329 O ARG A 24 3.827 -7.079 -15.208 1.00 0.00 O ATOM 330 CB ARG A 24 6.530 -5.351 -15.803 1.00 0.00 C ATOM 331 CG ARG A 24 7.017 -6.149 -17.024 1.00 0.00 C ATOM 332 CD ARG A 24 7.108 -7.666 -16.743 1.00 0.00 C ATOM 333 NE ARG A 24 8.101 -7.872 -15.634 1.00 0.00 N ATOM 334 CZ ARG A 24 8.131 -8.968 -14.944 1.00 0.00 C ATOM 335 NH1 ARG A 24 8.313 -10.097 -15.566 1.00 0.00 N ATOM 336 NH2 ARG A 24 7.977 -8.840 -13.668 1.00 0.00 N ATOM 0 H ARG A 24 5.650 -3.154 -15.218 1.00 0.00 H new ATOM 0 HA ARG A 24 4.629 -5.295 -16.851 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.063 -4.401 -15.756 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.774 -5.898 -14.893 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.339 -5.978 -17.860 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.997 -5.780 -17.328 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.132 -8.061 -16.460 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.420 -8.202 -17.639 1.00 0.00 H new ATOM 0 HE ARG A 24 8.768 -7.131 -15.419 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.429 -10.108 -16.579 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.340 -10.971 -15.040 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.842 -7.915 -13.261 1.00 0.00 H new ATOM 0 HH22 ARG A 24 7.990 -9.664 -13.067 1.00 0.00 H new ATOM 350 N ARG A 25 4.011 -5.503 -13.664 1.00 0.00 N ATOM 351 CA ARG A 25 3.264 -6.315 -12.649 1.00 0.00 C ATOM 352 C ARG A 25 1.771 -5.969 -12.701 1.00 0.00 C ATOM 353 O ARG A 25 1.032 -6.309 -11.800 1.00 0.00 O ATOM 354 CB ARG A 25 3.799 -6.003 -11.217 1.00 0.00 C ATOM 355 CG ARG A 25 5.345 -5.957 -11.158 1.00 0.00 C ATOM 356 CD ARG A 25 5.868 -6.099 -9.696 1.00 0.00 C ATOM 357 NE ARG A 25 7.304 -6.574 -9.729 1.00 0.00 N ATOM 358 CZ ARG A 25 7.645 -7.732 -9.224 1.00 0.00 C ATOM 359 NH1 ARG A 25 6.927 -8.753 -9.581 1.00 0.00 N ATOM 360 NH2 ARG A 25 8.659 -7.823 -8.410 1.00 0.00 N ATOM 0 H ARG A 25 4.323 -4.587 -13.341 1.00 0.00 H new ATOM 0 HA ARG A 25 3.409 -7.371 -12.875 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.397 -5.046 -10.883 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.435 -6.761 -10.524 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.757 -6.758 -11.772 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.698 -5.017 -11.582 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.800 -5.143 -9.178 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.250 -6.806 -9.143 1.00 0.00 H new ATOM 0 HE ARG A 25 8.018 -5.982 -10.152 1.00 0.00 H new ATOM 0 HH11 ARG A 25 6.145 -8.627 -10.223 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.145 -9.681 -9.219 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.192 -6.989 -8.163 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.920 -8.728 -8.020 1.00 0.00 H new ATOM 374 N GLY A 26 1.339 -5.302 -13.738 1.00 0.00 N ATOM 375 CA GLY A 26 -0.103 -4.935 -13.835 1.00 0.00 C ATOM 376 C GLY A 26 -0.439 -3.969 -12.693 1.00 0.00 C ATOM 377 O GLY A 26 -1.603 -3.797 -12.383 1.00 0.00 O ATOM 0 H GLY A 26 1.920 -4.997 -14.519 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.311 -4.469 -14.798 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.726 -5.827 -13.771 1.00 0.00 H new ATOM 381 N TYR A 27 0.558 -3.349 -12.096 1.00 0.00 N ATOM 382 CA TYR A 27 0.236 -2.399 -10.973 1.00 0.00 C ATOM 383 C TYR A 27 -0.125 -1.029 -11.543 1.00 0.00 C ATOM 384 O TYR A 27 0.117 -0.737 -12.699 1.00 0.00 O ATOM 385 CB TYR A 27 1.458 -2.280 -10.023 1.00 0.00 C ATOM 386 CG TYR A 27 1.757 -3.635 -9.342 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.947 -4.748 -9.524 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.865 -3.765 -8.526 1.00 0.00 C ATOM 389 CE1 TYR A 27 1.232 -5.944 -8.923 1.00 0.00 C ATOM 390 CE2 TYR A 27 3.145 -4.978 -7.922 1.00 0.00 C ATOM 391 CZ TYR A 27 2.333 -6.070 -8.119 1.00 0.00 C ATOM 392 OH TYR A 27 2.621 -7.288 -7.539 1.00 0.00 O ATOM 0 H TYR A 27 1.546 -3.452 -12.326 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.615 -2.781 -10.409 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.331 -1.950 -10.586 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.262 -1.522 -9.265 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.073 -4.668 -10.154 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.514 -2.918 -8.359 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.585 -6.793 -9.084 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.014 -5.068 -7.287 1.00 0.00 H new ATOM 0 HH TYR A 27 3.435 -7.209 -7.000 1.00 0.00 H new ATOM 402 N LYS A 28 -0.686 -0.203 -10.704 1.00 0.00 N ATOM 403 CA LYS A 28 -1.108 1.167 -11.119 1.00 0.00 C ATOM 404 C LYS A 28 0.130 2.004 -11.501 1.00 0.00 C ATOM 405 O LYS A 28 0.052 2.911 -12.308 1.00 0.00 O ATOM 406 CB LYS A 28 -1.903 1.771 -9.901 1.00 0.00 C ATOM 407 CG LYS A 28 -3.201 0.917 -9.552 1.00 0.00 C ATOM 408 CD LYS A 28 -3.391 0.497 -8.016 1.00 0.00 C ATOM 409 CE LYS A 28 -3.547 1.659 -7.021 1.00 0.00 C ATOM 410 NZ LYS A 28 -3.689 1.112 -5.631 1.00 0.00 N ATOM 0 H LYS A 28 -0.874 -0.424 -9.726 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.746 1.158 -12.003 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.252 1.813 -9.028 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.195 2.796 -10.131 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.077 1.487 -9.860 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.184 0.009 -10.154 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.270 -0.143 -7.940 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.533 -0.103 -7.714 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.681 2.318 -7.077 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -4.421 2.258 -7.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.271 1.758 -5.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -4.145 0.178 -5.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.749 1.020 -5.197 1.00 0.00 H new ATOM 424 N GLY A 29 1.242 1.679 -10.900 1.00 0.00 N ATOM 425 CA GLY A 29 2.515 2.408 -11.178 1.00 0.00 C ATOM 426 C GLY A 29 3.273 2.598 -9.872 1.00 0.00 C ATOM 427 O GLY A 29 2.709 2.449 -8.809 1.00 0.00 O ATOM 0 H GLY A 29 1.324 0.927 -10.216 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.123 1.847 -11.888 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.303 3.375 -11.634 1.00 0.00 H new ATOM 431 N GLY A 30 4.538 2.912 -9.948 1.00 0.00 N ATOM 432 CA GLY A 30 5.336 3.106 -8.706 1.00 0.00 C ATOM 433 C GLY A 30 6.316 4.263 -8.849 1.00 0.00 C ATOM 434 O GLY A 30 6.156 5.113 -9.701 1.00 0.00 O ATOM 0 H GLY A 30 5.053 3.043 -10.819 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.666 3.296 -7.868 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.882 2.191 -8.476 1.00 0.00 H new ATOM 438 N HIS A 31 7.310 4.286 -8.007 1.00 0.00 N ATOM 439 CA HIS A 31 8.336 5.381 -8.056 1.00 0.00 C ATOM 440 C HIS A 31 9.403 5.080 -7.009 1.00 0.00 C ATOM 441 O HIS A 31 9.283 4.134 -6.257 1.00 0.00 O ATOM 442 CB HIS A 31 7.755 6.749 -7.662 1.00 0.00 C ATOM 443 CG HIS A 31 6.810 6.515 -6.475 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.538 6.227 -6.593 1.00 0.00 N ATOM 445 CD2 HIS A 31 7.091 6.540 -5.093 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.006 6.071 -5.420 1.00 0.00 C ATOM 447 NE2 HIS A 31 5.940 6.260 -4.530 1.00 0.00 N ATOM 0 H HIS A 31 7.463 3.589 -7.278 1.00 0.00 H new ATOM 0 HA HIS A 31 8.715 5.420 -9.077 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.551 7.441 -7.389 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.218 7.195 -8.499 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.036 6.743 -4.610 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.973 5.828 -5.217 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.794 6.198 -3.522 1.00 0.00 H new ATOM 456 N CYS A 32 10.417 5.904 -6.969 1.00 0.00 N ATOM 457 CA CYS A 32 11.503 5.682 -5.957 1.00 0.00 C ATOM 458 C CYS A 32 11.041 6.390 -4.679 1.00 0.00 C ATOM 459 O CYS A 32 10.214 7.276 -4.746 1.00 0.00 O ATOM 460 CB CYS A 32 12.817 6.298 -6.442 1.00 0.00 C ATOM 461 SG CYS A 32 14.251 6.194 -5.344 1.00 0.00 S ATOM 0 H CYS A 32 10.544 6.710 -7.581 1.00 0.00 H new ATOM 0 HA CYS A 32 11.678 4.619 -5.792 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.082 5.822 -7.386 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.635 7.351 -6.656 1.00 0.00 H new ATOM 504 N ALA A 36 17.750 10.400 -1.000 1.00 0.00 N ATOM 505 CA ALA A 36 18.831 9.546 -1.575 1.00 0.00 C ATOM 506 C ALA A 36 18.304 8.246 -2.227 1.00 0.00 C ATOM 507 O ALA A 36 19.046 7.294 -2.327 1.00 0.00 O ATOM 508 CB ALA A 36 19.804 9.212 -0.469 1.00 0.00 C ATOM 0 HA ALA A 36 19.314 10.108 -2.374 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.605 8.587 -0.865 1.00 0.00 H new ATOM 0 HB2 ALA A 36 20.227 10.132 -0.066 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.283 8.675 0.324 1.00 0.00 H new ATOM 514 N ASN A 37 17.062 8.225 -2.655 1.00 0.00 N ATOM 515 CA ASN A 37 16.515 6.989 -3.304 1.00 0.00 C ATOM 516 C ASN A 37 16.663 5.770 -2.360 1.00 0.00 C ATOM 517 O ASN A 37 17.718 5.185 -2.262 1.00 0.00 O ATOM 518 CB ASN A 37 17.318 6.778 -4.643 1.00 0.00 C ATOM 519 CG ASN A 37 17.389 8.057 -5.509 1.00 0.00 C ATOM 520 OD1 ASN A 37 18.279 8.253 -6.313 1.00 0.00 O ATOM 521 ND2 ASN A 37 16.465 8.969 -5.390 1.00 0.00 N ATOM 0 H ASN A 37 16.408 9.004 -2.584 1.00 0.00 H new ATOM 0 HA ASN A 37 15.451 7.095 -3.515 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.330 6.449 -4.406 1.00 0.00 H new ATOM 0 HB3 ASN A 37 16.850 5.980 -5.220 1.00 0.00 H new ATOM 0 HD21 ASN A 37 16.505 9.813 -5.962 1.00 0.00 H new ATOM 0 HD22 ASN A 37 15.702 8.839 -4.725 1.00 0.00 H new ATOM 528 N VAL A 38 15.618 5.398 -1.671 1.00 0.00 N ATOM 529 CA VAL A 38 15.726 4.221 -0.746 1.00 0.00 C ATOM 530 C VAL A 38 14.921 2.998 -1.207 1.00 0.00 C ATOM 531 O VAL A 38 15.384 1.886 -1.048 1.00 0.00 O ATOM 532 CB VAL A 38 15.272 4.659 0.697 1.00 0.00 C ATOM 533 CG1 VAL A 38 16.289 5.635 1.238 1.00 0.00 C ATOM 534 CG2 VAL A 38 13.917 5.326 0.715 1.00 0.00 C ATOM 0 H VAL A 38 14.703 5.848 -1.704 1.00 0.00 H new ATOM 0 HA VAL A 38 16.770 3.908 -0.746 1.00 0.00 H new ATOM 0 HB VAL A 38 15.200 3.757 1.305 1.00 0.00 H new ATOM 0 HG11 VAL A 38 15.993 5.952 2.238 1.00 0.00 H new ATOM 0 HG12 VAL A 38 17.266 5.154 1.284 1.00 0.00 H new ATOM 0 HG13 VAL A 38 16.343 6.505 0.583 1.00 0.00 H new ATOM 0 HG21 VAL A 38 13.662 5.604 1.738 1.00 0.00 H new ATOM 0 HG22 VAL A 38 13.943 6.220 0.092 1.00 0.00 H new ATOM 0 HG23 VAL A 38 13.167 4.636 0.328 1.00 0.00 H new ATOM 544 N ASN A 39 13.741 3.188 -1.752 1.00 0.00 N ATOM 545 CA ASN A 39 12.936 2.018 -2.208 1.00 0.00 C ATOM 546 C ASN A 39 11.983 2.337 -3.361 1.00 0.00 C ATOM 547 O ASN A 39 11.463 3.434 -3.439 1.00 0.00 O ATOM 548 CB ASN A 39 12.133 1.519 -1.029 1.00 0.00 C ATOM 549 CG ASN A 39 13.043 0.905 0.036 1.00 0.00 C ATOM 550 OD1 ASN A 39 13.847 0.030 -0.227 1.00 0.00 O ATOM 551 ND2 ASN A 39 12.956 1.335 1.257 1.00 0.00 N ATOM 0 H ASN A 39 13.306 4.099 -1.898 1.00 0.00 H new ATOM 0 HA ASN A 39 13.632 1.268 -2.584 1.00 0.00 H new ATOM 0 HB2 ASN A 39 11.566 2.343 -0.596 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.410 0.777 -1.366 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.557 0.940 1.981 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.287 2.068 1.493 1.00 0.00 H new ATOM 558 N CYS A 40 11.743 1.375 -4.212 1.00 0.00 N ATOM 559 CA CYS A 40 10.824 1.593 -5.371 1.00 0.00 C ATOM 560 C CYS A 40 9.411 1.214 -4.904 1.00 0.00 C ATOM 561 O CYS A 40 9.058 0.049 -4.870 1.00 0.00 O ATOM 562 CB CYS A 40 11.226 0.703 -6.539 1.00 0.00 C ATOM 563 SG CYS A 40 9.949 0.491 -7.800 1.00 0.00 S ATOM 0 H CYS A 40 12.147 0.440 -4.155 1.00 0.00 H new ATOM 0 HA CYS A 40 10.868 2.630 -5.702 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.115 1.123 -7.009 1.00 0.00 H new ATOM 0 HB3 CYS A 40 11.502 -0.278 -6.153 1.00 0.00 H new ATOM 568 N TRP A 41 8.626 2.199 -4.561 1.00 0.00 N ATOM 569 CA TRP A 41 7.237 1.903 -4.088 1.00 0.00 C ATOM 570 C TRP A 41 6.298 1.798 -5.274 1.00 0.00 C ATOM 571 O TRP A 41 6.517 2.430 -6.282 1.00 0.00 O ATOM 572 CB TRP A 41 6.697 3.010 -3.226 1.00 0.00 C ATOM 573 CG TRP A 41 7.605 3.206 -2.036 1.00 0.00 C ATOM 574 CD1 TRP A 41 8.553 4.166 -1.903 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.579 2.434 -0.946 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.048 3.905 -0.711 1.00 0.00 N ATOM 577 CE2 TRP A 41 8.532 2.877 -0.045 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.770 1.337 -0.656 1.00 0.00 C ATOM 579 CZ2 TRP A 41 8.679 2.214 1.170 1.00 0.00 C ATOM 580 CZ3 TRP A 41 6.917 0.676 0.553 1.00 0.00 C ATOM 581 CH2 TRP A 41 7.873 1.114 1.469 1.00 0.00 C ATOM 0 H TRP A 41 8.879 3.187 -4.586 1.00 0.00 H new ATOM 0 HA TRP A 41 7.291 0.972 -3.523 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.628 3.933 -3.801 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.688 2.767 -2.892 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.831 4.945 -2.597 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.799 4.470 -0.314 1.00 0.00 H new ATOM 0 HE3 TRP A 41 6.032 1.004 -1.370 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 9.418 2.551 1.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.294 -0.175 0.785 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.990 0.601 2.412 1.00 0.00 H new ATOM 592 N CYS A 42 5.267 1.022 -5.146 1.00 0.00 N ATOM 593 CA CYS A 42 4.266 0.824 -6.222 1.00 0.00 C ATOM 594 C CYS A 42 2.863 1.056 -5.695 1.00 0.00 C ATOM 595 O CYS A 42 2.657 1.177 -4.499 1.00 0.00 O ATOM 596 CB CYS A 42 4.377 -0.603 -6.749 1.00 0.00 C ATOM 597 SG CYS A 42 5.460 -0.845 -8.172 1.00 0.00 S ATOM 0 H CYS A 42 5.069 0.492 -4.298 1.00 0.00 H new ATOM 0 HA CYS A 42 4.461 1.538 -7.022 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.729 -1.241 -5.938 1.00 0.00 H new ATOM 0 HB3 CYS A 42 3.378 -0.948 -7.016 1.00 0.00 H new ATOM 602 N GLU A 43 1.936 1.113 -6.599 1.00 0.00 N ATOM 603 CA GLU A 43 0.518 1.327 -6.220 1.00 0.00 C ATOM 604 C GLU A 43 -0.311 0.122 -6.697 1.00 0.00 C ATOM 605 O GLU A 43 -0.514 -0.060 -7.885 1.00 0.00 O ATOM 606 CB GLU A 43 0.133 2.668 -6.873 1.00 0.00 C ATOM 607 CG GLU A 43 -0.077 3.729 -5.793 1.00 0.00 C ATOM 608 CD GLU A 43 -1.458 3.434 -5.158 1.00 0.00 C ATOM 609 OE1 GLU A 43 -1.549 2.466 -4.421 1.00 0.00 O ATOM 610 OE2 GLU A 43 -2.379 4.169 -5.452 1.00 0.00 O ATOM 0 H GLU A 43 2.102 1.019 -7.601 1.00 0.00 H new ATOM 0 HA GLU A 43 0.337 1.389 -5.147 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.917 2.986 -7.561 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.777 2.549 -7.460 1.00 0.00 H new ATOM 0 HG2 GLU A 43 0.713 3.683 -5.044 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.052 4.731 -6.222 1.00 0.00 H new ATOM 617 N THR A 44 -0.757 -0.682 -5.769 1.00 0.00 N ATOM 618 CA THR A 44 -1.577 -1.895 -6.097 1.00 0.00 C ATOM 619 C THR A 44 -2.944 -1.728 -5.419 1.00 0.00 C ATOM 620 O THR A 44 -2.928 -1.450 -4.234 1.00 0.00 O ATOM 621 CB THR A 44 -0.835 -3.115 -5.553 1.00 0.00 C ATOM 622 OG1 THR A 44 -0.418 -2.668 -4.270 1.00 0.00 O ATOM 623 CG2 THR A 44 0.451 -3.392 -6.289 1.00 0.00 C ATOM 624 OXT THR A 44 -3.951 -1.841 -6.092 1.00 0.00 O ATOM 0 H THR A 44 -0.585 -0.549 -4.772 1.00 0.00 H new ATOM 0 HA THR A 44 -1.726 -2.020 -7.169 1.00 0.00 H new ATOM 0 HB THR A 44 -1.466 -4.002 -5.609 1.00 0.00 H new ATOM 0 HG1 THR A 44 -1.160 -2.206 -3.827 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.934 -4.269 -5.859 1.00 0.00 H new ATOM 0 HG22 THR A 44 0.236 -3.576 -7.342 1.00 0.00 H new ATOM 0 HG23 THR A 44 1.114 -2.532 -6.199 1.00 0.00 H new