USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 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 -152:sc= -0.349 USER MOD Single : A 13 ASN : amide:sc= -2.81! C(o=-2.8!,f=-8.9!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -140:sc= -0.242 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.51 F(o=-3!,f=-1.5) USER MOD Single : A 23 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0836) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.108 USER MOD Single : A 28 LYS NZ :NH3+ -140:sc= -0.393! (180deg=-1.91!) USER MOD Single : A 31 HIS : no HE2:sc= 0.602 K(o=0.6,f=-4.4!) USER MOD Single : A 37 ASN : amide:sc= -3.89! C(o=-3.9!,f=-5!) USER MOD Single : A 39 ASN : amide:sc= -1.4! X(o=-1.4!,f=-1.3) USER MOD Single : A 44 THR OG1 : rot 43:sc= -0.128 USER MOD ----------------------------------------------------------------- ATOM 15 N LYS A 2 2.944 -0.083 -2.722 1.00 0.00 N ATOM 16 CA LYS A 2 3.425 -1.511 -2.667 1.00 0.00 C ATOM 17 C LYS A 2 4.945 -1.596 -2.852 1.00 0.00 C ATOM 18 O LYS A 2 5.522 -0.798 -3.543 1.00 0.00 O ATOM 19 CB LYS A 2 2.697 -2.287 -3.781 1.00 0.00 C ATOM 20 CG LYS A 2 2.463 -3.777 -3.424 1.00 0.00 C ATOM 21 CD LYS A 2 1.383 -3.879 -2.314 1.00 0.00 C ATOM 22 CE LYS A 2 1.018 -5.361 -2.100 1.00 0.00 C ATOM 23 NZ LYS A 2 -0.059 -5.499 -1.064 1.00 0.00 N ATOM 0 HA LYS A 2 3.204 -1.941 -1.690 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.737 -1.811 -3.980 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.280 -2.226 -4.700 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.144 -4.328 -4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.394 -4.231 -3.084 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.756 -3.446 -1.386 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.497 -3.311 -2.598 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.682 -5.797 -3.041 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.902 -5.917 -1.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -0.290 -6.505 -0.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.274 -5.102 -0.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -0.908 -4.986 -1.376 1.00 0.00 H new ATOM 37 N LEU A 3 5.584 -2.560 -2.254 1.00 0.00 N ATOM 38 CA LEU A 3 7.077 -2.695 -2.402 1.00 0.00 C ATOM 39 C LEU A 3 7.408 -3.732 -3.474 1.00 0.00 C ATOM 40 O LEU A 3 7.060 -4.890 -3.336 1.00 0.00 O ATOM 41 CB LEU A 3 7.648 -3.122 -1.044 1.00 0.00 C ATOM 42 CG LEU A 3 9.186 -3.391 -1.100 1.00 0.00 C ATOM 43 CD1 LEU A 3 9.764 -3.051 0.253 1.00 0.00 C ATOM 44 CD2 LEU A 3 9.471 -4.854 -1.354 1.00 0.00 C ATOM 0 H LEU A 3 5.144 -3.267 -1.665 1.00 0.00 H new ATOM 0 HA LEU A 3 7.517 -1.746 -2.710 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.445 -2.345 -0.307 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.137 -4.023 -0.706 1.00 0.00 H new ATOM 0 HG LEU A 3 9.619 -2.793 -1.901 1.00 0.00 H new ATOM 0 HD11 LEU A 3 10.839 -3.229 0.245 1.00 0.00 H new ATOM 0 HD12 LEU A 3 9.572 -2.002 0.478 1.00 0.00 H new ATOM 0 HD13 LEU A 3 9.299 -3.676 1.015 1.00 0.00 H new ATOM 0 HD21 LEU A 3 10.549 -5.014 -1.388 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.041 -5.453 -0.552 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.030 -5.151 -2.305 1.00 0.00 H new ATOM 56 N ILE A 4 8.069 -3.302 -4.513 1.00 0.00 N ATOM 57 CA ILE A 4 8.438 -4.249 -5.614 1.00 0.00 C ATOM 58 C ILE A 4 9.967 -4.330 -5.802 1.00 0.00 C ATOM 59 O ILE A 4 10.463 -5.203 -6.491 1.00 0.00 O ATOM 60 CB ILE A 4 7.716 -3.752 -6.896 1.00 0.00 C ATOM 61 CG1 ILE A 4 8.230 -2.372 -7.352 1.00 0.00 C ATOM 62 CG2 ILE A 4 6.225 -3.673 -6.664 1.00 0.00 C ATOM 63 CD1 ILE A 4 9.101 -2.605 -8.560 1.00 0.00 C ATOM 0 H ILE A 4 8.371 -2.338 -4.651 1.00 0.00 H new ATOM 0 HA ILE A 4 8.122 -5.264 -5.374 1.00 0.00 H new ATOM 0 HB ILE A 4 7.933 -4.475 -7.683 1.00 0.00 H new ATOM 0 HG12 ILE A 4 7.398 -1.712 -7.598 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.796 -1.889 -6.556 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.734 -3.323 -7.572 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.845 -4.661 -6.403 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.020 -2.978 -5.850 1.00 0.00 H new ATOM 0 HD11 ILE A 4 9.489 -1.651 -8.919 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.932 -3.256 -8.289 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.513 -3.077 -9.347 1.00 0.00 H new ATOM 75 N GLY A 5 10.695 -3.425 -5.201 1.00 0.00 N ATOM 76 CA GLY A 5 12.187 -3.464 -5.354 1.00 0.00 C ATOM 77 C GLY A 5 12.817 -2.408 -4.453 1.00 0.00 C ATOM 78 O GLY A 5 12.133 -1.637 -3.809 1.00 0.00 O ATOM 0 H GLY A 5 10.332 -2.670 -4.619 1.00 0.00 H new ATOM 0 HA2 GLY A 5 12.565 -4.453 -5.093 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.462 -3.282 -6.393 1.00 0.00 H new ATOM 82 N SER A 6 14.114 -2.366 -4.412 1.00 0.00 N ATOM 83 CA SER A 6 14.874 -1.385 -3.569 1.00 0.00 C ATOM 84 C SER A 6 15.319 -0.204 -4.425 1.00 0.00 C ATOM 85 O SER A 6 15.235 -0.237 -5.644 1.00 0.00 O ATOM 86 CB SER A 6 16.156 -2.039 -2.989 1.00 0.00 C ATOM 87 OG SER A 6 16.990 -0.995 -2.476 1.00 0.00 O ATOM 0 H SER A 6 14.711 -2.995 -4.949 1.00 0.00 H new ATOM 0 HA SER A 6 14.216 -1.061 -2.763 1.00 0.00 H new ATOM 0 HB2 SER A 6 15.900 -2.745 -2.199 1.00 0.00 H new ATOM 0 HB3 SER A 6 16.680 -2.601 -3.762 1.00 0.00 H new ATOM 0 HG SER A 6 17.928 -1.275 -2.518 1.00 0.00 H new ATOM 93 N CYS A 7 15.791 0.818 -3.763 1.00 0.00 N ATOM 94 CA CYS A 7 16.253 2.003 -4.518 1.00 0.00 C ATOM 95 C CYS A 7 17.670 2.352 -4.030 1.00 0.00 C ATOM 96 O CYS A 7 18.091 3.487 -4.068 1.00 0.00 O ATOM 97 CB CYS A 7 15.255 3.135 -4.283 1.00 0.00 C ATOM 98 SG CYS A 7 15.416 4.530 -5.424 1.00 0.00 S ATOM 0 H CYS A 7 15.874 0.878 -2.748 1.00 0.00 H new ATOM 0 HA CYS A 7 16.302 1.821 -5.591 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.245 2.733 -4.361 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.374 3.501 -3.263 1.00 0.00 H new ATOM 103 N VAL A 8 18.386 1.352 -3.590 1.00 0.00 N ATOM 104 CA VAL A 8 19.787 1.559 -3.094 1.00 0.00 C ATOM 105 C VAL A 8 20.786 0.860 -4.042 1.00 0.00 C ATOM 106 O VAL A 8 21.080 -0.309 -3.889 1.00 0.00 O ATOM 107 CB VAL A 8 19.903 0.964 -1.659 1.00 0.00 C ATOM 108 CG1 VAL A 8 21.224 1.373 -1.055 1.00 0.00 C ATOM 109 CG2 VAL A 8 18.782 1.454 -0.774 1.00 0.00 C ATOM 0 H VAL A 8 18.059 0.387 -3.551 1.00 0.00 H new ATOM 0 HA VAL A 8 20.019 2.624 -3.069 1.00 0.00 H new ATOM 0 HB VAL A 8 19.838 -0.122 -1.731 1.00 0.00 H new ATOM 0 HG11 VAL A 8 21.309 0.958 -0.051 1.00 0.00 H new ATOM 0 HG12 VAL A 8 22.039 0.996 -1.673 1.00 0.00 H new ATOM 0 HG13 VAL A 8 21.280 2.460 -1.005 1.00 0.00 H new ATOM 0 HG21 VAL A 8 18.889 1.022 0.221 1.00 0.00 H new ATOM 0 HG22 VAL A 8 18.822 2.541 -0.704 1.00 0.00 H new ATOM 0 HG23 VAL A 8 17.825 1.153 -1.199 1.00 0.00 H new ATOM 119 N TRP A 9 21.264 1.578 -5.015 1.00 0.00 N ATOM 120 CA TRP A 9 22.253 1.021 -6.004 1.00 0.00 C ATOM 121 C TRP A 9 23.355 0.204 -5.276 1.00 0.00 C ATOM 122 O TRP A 9 24.248 0.768 -4.674 1.00 0.00 O ATOM 123 CB TRP A 9 22.874 2.208 -6.781 1.00 0.00 C ATOM 124 CG TRP A 9 22.831 1.913 -8.289 1.00 0.00 C ATOM 125 CD1 TRP A 9 21.736 2.096 -9.083 1.00 0.00 C ATOM 126 CD2 TRP A 9 23.848 1.432 -9.037 1.00 0.00 C ATOM 127 NE1 TRP A 9 22.166 1.711 -10.270 1.00 0.00 N ATOM 128 CE2 TRP A 9 23.418 1.294 -10.352 1.00 0.00 C ATOM 129 CE3 TRP A 9 25.155 1.085 -8.698 1.00 0.00 C ATOM 130 CZ2 TRP A 9 24.285 0.813 -11.330 1.00 0.00 C ATOM 131 CZ3 TRP A 9 26.024 0.602 -9.674 1.00 0.00 C ATOM 132 CH2 TRP A 9 25.590 0.467 -10.991 1.00 0.00 C ATOM 0 H TRP A 9 21.011 2.552 -5.179 1.00 0.00 H new ATOM 0 HA TRP A 9 21.750 0.345 -6.695 1.00 0.00 H new ATOM 0 HB2 TRP A 9 22.326 3.125 -6.563 1.00 0.00 H new ATOM 0 HB3 TRP A 9 23.903 2.368 -6.460 1.00 0.00 H new ATOM 0 HD1 TRP A 9 20.759 2.465 -8.808 1.00 0.00 H new ATOM 0 HE1 TRP A 9 21.558 1.734 -11.089 1.00 0.00 H new ATOM 0 HE3 TRP A 9 25.494 1.191 -7.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 23.945 0.709 -12.350 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 27.036 0.332 -9.409 1.00 0.00 H new ATOM 0 HH2 TRP A 9 26.265 0.095 -11.748 1.00 0.00 H new ATOM 143 N GLY A 10 23.275 -1.098 -5.345 1.00 0.00 N ATOM 144 CA GLY A 10 24.292 -1.965 -4.667 1.00 0.00 C ATOM 145 C GLY A 10 23.593 -3.188 -4.067 1.00 0.00 C ATOM 146 O GLY A 10 24.198 -4.228 -3.900 1.00 0.00 O ATOM 0 H GLY A 10 22.545 -1.605 -5.845 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.053 -2.280 -5.381 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.803 -1.403 -3.885 1.00 0.00 H new ATOM 150 N ALA A 11 22.331 -3.046 -3.749 1.00 0.00 N ATOM 151 CA ALA A 11 21.582 -4.206 -3.161 1.00 0.00 C ATOM 152 C ALA A 11 21.104 -5.139 -4.291 1.00 0.00 C ATOM 153 O ALA A 11 20.990 -4.732 -5.432 1.00 0.00 O ATOM 154 CB ALA A 11 20.400 -3.665 -2.396 1.00 0.00 C ATOM 0 H ALA A 11 21.790 -2.190 -3.868 1.00 0.00 H new ATOM 0 HA ALA A 11 22.226 -4.776 -2.492 1.00 0.00 H new ATOM 0 HB1 ALA A 11 19.840 -4.492 -1.959 1.00 0.00 H new ATOM 0 HB2 ALA A 11 20.751 -3.005 -1.603 1.00 0.00 H new ATOM 0 HB3 ALA A 11 19.753 -3.106 -3.073 1.00 0.00 H new ATOM 160 N VAL A 12 20.798 -6.364 -3.959 1.00 0.00 N ATOM 161 CA VAL A 12 20.338 -7.326 -5.013 1.00 0.00 C ATOM 162 C VAL A 12 18.823 -7.183 -5.276 1.00 0.00 C ATOM 163 O VAL A 12 18.080 -8.143 -5.291 1.00 0.00 O ATOM 164 CB VAL A 12 20.710 -8.765 -4.524 1.00 0.00 C ATOM 165 CG1 VAL A 12 20.526 -9.794 -5.616 1.00 0.00 C ATOM 166 CG2 VAL A 12 22.136 -8.832 -4.027 1.00 0.00 C ATOM 0 H VAL A 12 20.845 -6.742 -3.013 1.00 0.00 H new ATOM 0 HA VAL A 12 20.829 -7.117 -5.964 1.00 0.00 H new ATOM 0 HB VAL A 12 20.031 -8.992 -3.702 1.00 0.00 H new ATOM 0 HG11 VAL A 12 20.795 -10.780 -5.236 1.00 0.00 H new ATOM 0 HG12 VAL A 12 19.485 -9.801 -5.938 1.00 0.00 H new ATOM 0 HG13 VAL A 12 21.166 -9.545 -6.463 1.00 0.00 H new ATOM 0 HG21 VAL A 12 22.359 -9.846 -3.696 1.00 0.00 H new ATOM 0 HG22 VAL A 12 22.816 -8.556 -4.833 1.00 0.00 H new ATOM 0 HG23 VAL A 12 22.263 -8.142 -3.193 1.00 0.00 H new ATOM 176 N ASN A 13 18.385 -5.965 -5.455 1.00 0.00 N ATOM 177 CA ASN A 13 16.932 -5.728 -5.727 1.00 0.00 C ATOM 178 C ASN A 13 16.656 -4.294 -6.193 1.00 0.00 C ATOM 179 O ASN A 13 15.542 -3.840 -6.068 1.00 0.00 O ATOM 180 CB ASN A 13 16.142 -6.042 -4.428 1.00 0.00 C ATOM 181 CG ASN A 13 16.812 -5.335 -3.247 1.00 0.00 C ATOM 182 OD1 ASN A 13 17.597 -4.423 -3.393 1.00 0.00 O ATOM 183 ND2 ASN A 13 16.549 -5.702 -2.035 1.00 0.00 N ATOM 0 H ASN A 13 18.965 -5.126 -5.425 1.00 0.00 H new ATOM 0 HA ASN A 13 16.612 -6.381 -6.539 1.00 0.00 H new ATOM 0 HB2 ASN A 13 15.109 -5.710 -4.527 1.00 0.00 H new ATOM 0 HB3 ASN A 13 16.116 -7.118 -4.256 1.00 0.00 H new ATOM 0 HD21 ASN A 13 16.996 -5.228 -1.250 1.00 0.00 H new ATOM 0 HD22 ASN A 13 15.894 -6.465 -1.864 1.00 0.00 H new ATOM 190 N TYR A 14 17.631 -3.596 -6.718 1.00 0.00 N ATOM 191 CA TYR A 14 17.362 -2.188 -7.167 1.00 0.00 C ATOM 192 C TYR A 14 16.497 -2.213 -8.435 1.00 0.00 C ATOM 193 O TYR A 14 16.597 -3.129 -9.226 1.00 0.00 O ATOM 194 CB TYR A 14 18.705 -1.481 -7.463 1.00 0.00 C ATOM 195 CG TYR A 14 18.476 0.020 -7.756 1.00 0.00 C ATOM 196 CD1 TYR A 14 18.171 0.462 -9.033 1.00 0.00 C ATOM 197 CD2 TYR A 14 18.559 0.960 -6.746 1.00 0.00 C ATOM 198 CE1 TYR A 14 17.954 1.803 -9.279 1.00 0.00 C ATOM 199 CE2 TYR A 14 18.340 2.296 -7.005 1.00 0.00 C ATOM 200 CZ TYR A 14 18.038 2.722 -8.266 1.00 0.00 C ATOM 201 OH TYR A 14 17.806 4.061 -8.493 1.00 0.00 O ATOM 0 H TYR A 14 18.586 -3.928 -6.855 1.00 0.00 H new ATOM 0 HA TYR A 14 16.834 -1.646 -6.383 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.377 -1.593 -6.612 1.00 0.00 H new ATOM 0 HB3 TYR A 14 19.191 -1.954 -8.316 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.102 -0.249 -9.843 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.798 0.644 -5.741 1.00 0.00 H new ATOM 0 HE1 TYR A 14 17.716 2.131 -10.280 1.00 0.00 H new ATOM 0 HE2 TYR A 14 18.408 3.014 -6.201 1.00 0.00 H new ATOM 0 HH TYR A 14 17.911 4.558 -7.655 1.00 0.00 H new ATOM 211 N THR A 15 15.682 -1.213 -8.607 1.00 0.00 N ATOM 212 CA THR A 15 14.807 -1.162 -9.818 1.00 0.00 C ATOM 213 C THR A 15 15.260 -0.069 -10.793 1.00 0.00 C ATOM 214 O THR A 15 15.193 1.105 -10.491 1.00 0.00 O ATOM 215 CB THR A 15 13.321 -0.878 -9.421 1.00 0.00 C ATOM 216 OG1 THR A 15 13.222 -0.618 -8.026 1.00 0.00 O ATOM 217 CG2 THR A 15 12.447 -2.097 -9.579 1.00 0.00 C ATOM 0 H THR A 15 15.581 -0.427 -7.965 1.00 0.00 H new ATOM 0 HA THR A 15 14.885 -2.135 -10.302 1.00 0.00 H new ATOM 0 HB THR A 15 13.012 -0.050 -10.059 1.00 0.00 H new ATOM 0 HG1 THR A 15 12.416 -1.047 -7.670 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.425 -1.851 -9.292 1.00 0.00 H new ATOM 0 HG22 THR A 15 12.463 -2.424 -10.619 1.00 0.00 H new ATOM 0 HG23 THR A 15 12.821 -2.898 -8.941 1.00 0.00 H new ATOM 225 N SER A 16 15.718 -0.471 -11.950 1.00 0.00 N ATOM 226 CA SER A 16 16.174 0.541 -12.958 1.00 0.00 C ATOM 227 C SER A 16 14.962 1.388 -13.389 1.00 0.00 C ATOM 228 O SER A 16 14.990 2.600 -13.340 1.00 0.00 O ATOM 229 CB SER A 16 16.783 -0.189 -14.181 1.00 0.00 C ATOM 230 OG SER A 16 17.378 0.850 -14.953 1.00 0.00 O ATOM 0 H SER A 16 15.797 -1.445 -12.242 1.00 0.00 H new ATOM 0 HA SER A 16 16.935 1.191 -12.525 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.522 -0.929 -13.875 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.018 -0.718 -14.749 1.00 0.00 H new ATOM 0 HG SER A 16 17.792 0.466 -15.754 1.00 0.00 H new ATOM 236 N ASP A 17 13.914 0.728 -13.790 1.00 0.00 N ATOM 237 CA ASP A 17 12.675 1.437 -14.240 1.00 0.00 C ATOM 238 C ASP A 17 11.544 1.076 -13.259 1.00 0.00 C ATOM 239 O ASP A 17 10.794 0.141 -13.473 1.00 0.00 O ATOM 240 CB ASP A 17 12.366 0.953 -15.654 1.00 0.00 C ATOM 241 CG ASP A 17 11.309 1.818 -16.347 1.00 0.00 C ATOM 242 OD1 ASP A 17 10.438 2.340 -15.672 1.00 0.00 O ATOM 243 OD2 ASP A 17 11.431 1.904 -17.553 1.00 0.00 O ATOM 0 H ASP A 17 13.858 -0.290 -13.827 1.00 0.00 H new ATOM 0 HA ASP A 17 12.790 2.521 -14.252 1.00 0.00 H new ATOM 0 HB2 ASP A 17 13.281 0.959 -16.246 1.00 0.00 H new ATOM 0 HB3 ASP A 17 12.018 -0.079 -15.614 1.00 0.00 H new ATOM 248 N CYS A 18 11.455 1.818 -12.194 1.00 0.00 N ATOM 249 CA CYS A 18 10.405 1.575 -11.156 1.00 0.00 C ATOM 250 C CYS A 18 9.016 1.323 -11.772 1.00 0.00 C ATOM 251 O CYS A 18 8.429 0.275 -11.578 1.00 0.00 O ATOM 252 CB CYS A 18 10.378 2.784 -10.251 1.00 0.00 C ATOM 253 SG CYS A 18 9.759 2.594 -8.564 1.00 0.00 S ATOM 0 H CYS A 18 12.077 2.601 -11.991 1.00 0.00 H new ATOM 0 HA CYS A 18 10.651 0.672 -10.597 1.00 0.00 H new ATOM 0 HB2 CYS A 18 11.395 3.172 -10.188 1.00 0.00 H new ATOM 0 HB3 CYS A 18 9.775 3.549 -10.740 1.00 0.00 H new ATOM 258 N ASN A 19 8.513 2.283 -12.515 1.00 0.00 N ATOM 259 CA ASN A 19 7.161 2.091 -13.130 1.00 0.00 C ATOM 260 C ASN A 19 7.187 0.974 -14.173 1.00 0.00 C ATOM 261 O ASN A 19 6.283 0.172 -14.213 1.00 0.00 O ATOM 262 CB ASN A 19 6.680 3.386 -13.819 1.00 0.00 C ATOM 263 CG ASN A 19 5.218 3.242 -14.308 1.00 0.00 C ATOM 264 OD1 ASN A 19 4.545 2.127 -14.180 1.00 0.00 O flip ATOM 265 ND2 ASN A 19 4.655 4.180 -14.834 1.00 0.00 N flip ATOM 0 H ASN A 19 8.969 3.172 -12.718 1.00 0.00 H new ATOM 0 HA ASN A 19 6.478 1.826 -12.323 1.00 0.00 H new ATOM 0 HB2 ASN A 19 6.754 4.222 -13.123 1.00 0.00 H new ATOM 0 HB3 ASN A 19 7.329 3.616 -14.664 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.144 5.067 -14.953 1.00 0.00 H new ATOM 0 HD22 ASN A 19 3.693 4.081 -15.157 1.00 0.00 H new ATOM 272 N GLY A 20 8.184 0.919 -15.004 1.00 0.00 N ATOM 273 CA GLY A 20 8.257 -0.161 -16.044 1.00 0.00 C ATOM 274 C GLY A 20 8.046 -1.523 -15.373 1.00 0.00 C ATOM 275 O GLY A 20 7.250 -2.344 -15.800 1.00 0.00 O ATOM 0 H GLY A 20 8.963 1.578 -15.015 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.498 0.002 -16.809 1.00 0.00 H new ATOM 0 HA3 GLY A 20 9.225 -0.135 -16.545 1.00 0.00 H new ATOM 279 N GLU A 21 8.785 -1.733 -14.313 1.00 0.00 N ATOM 280 CA GLU A 21 8.677 -3.018 -13.560 1.00 0.00 C ATOM 281 C GLU A 21 7.280 -3.137 -12.954 1.00 0.00 C ATOM 282 O GLU A 21 6.584 -4.100 -13.197 1.00 0.00 O ATOM 283 CB GLU A 21 9.738 -3.051 -12.423 1.00 0.00 C ATOM 284 CG GLU A 21 10.011 -4.529 -11.981 1.00 0.00 C ATOM 285 CD GLU A 21 11.147 -5.113 -12.828 1.00 0.00 C ATOM 286 OE1 GLU A 21 10.975 -5.119 -14.034 1.00 0.00 O ATOM 287 OE2 GLU A 21 12.110 -5.517 -12.202 1.00 0.00 O ATOM 0 H GLU A 21 9.460 -1.068 -13.936 1.00 0.00 H new ATOM 0 HA GLU A 21 8.852 -3.850 -14.242 1.00 0.00 H new ATOM 0 HB2 GLU A 21 10.664 -2.589 -12.766 1.00 0.00 H new ATOM 0 HB3 GLU A 21 9.388 -2.468 -11.571 1.00 0.00 H new ATOM 0 HG2 GLU A 21 10.277 -4.561 -10.924 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.108 -5.128 -12.101 1.00 0.00 H new ATOM 294 N CYS A 22 6.891 -2.154 -12.184 1.00 0.00 N ATOM 295 CA CYS A 22 5.556 -2.155 -11.533 1.00 0.00 C ATOM 296 C CYS A 22 4.446 -2.443 -12.564 1.00 0.00 C ATOM 297 O CYS A 22 3.563 -3.247 -12.330 1.00 0.00 O ATOM 298 CB CYS A 22 5.450 -0.792 -10.865 1.00 0.00 C ATOM 299 SG CYS A 22 5.309 -0.821 -9.060 1.00 0.00 S ATOM 0 H CYS A 22 7.460 -1.333 -11.977 1.00 0.00 H new ATOM 0 HA CYS A 22 5.434 -2.944 -10.791 1.00 0.00 H new ATOM 0 HB2 CYS A 22 6.328 -0.205 -11.135 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.582 -0.273 -11.272 1.00 0.00 H new ATOM 304 N LYS A 23 4.504 -1.787 -13.687 1.00 0.00 N ATOM 305 CA LYS A 23 3.498 -1.971 -14.780 1.00 0.00 C ATOM 306 C LYS A 23 3.561 -3.459 -15.156 1.00 0.00 C ATOM 307 O LYS A 23 2.550 -4.119 -15.291 1.00 0.00 O ATOM 308 CB LYS A 23 3.896 -1.064 -15.992 1.00 0.00 C ATOM 309 CG LYS A 23 2.686 -0.690 -16.901 1.00 0.00 C ATOM 310 CD LYS A 23 1.786 0.343 -16.144 1.00 0.00 C ATOM 311 CE LYS A 23 0.697 0.922 -17.065 1.00 0.00 C ATOM 312 NZ LYS A 23 -0.187 -0.173 -17.574 1.00 0.00 N ATOM 0 H LYS A 23 5.232 -1.106 -13.904 1.00 0.00 H new ATOM 0 HA LYS A 23 2.488 -1.693 -14.478 1.00 0.00 H new ATOM 0 HB2 LYS A 23 4.357 -0.150 -15.618 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.647 -1.578 -16.591 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.038 -0.266 -17.842 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.110 -1.582 -17.149 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.319 -0.140 -15.285 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.405 1.152 -15.757 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.102 1.655 -16.520 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.159 1.445 -17.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.995 0.241 -18.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.353 -0.783 -18.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.534 -0.739 -16.774 1.00 0.00 H new ATOM 326 N ARG A 24 4.762 -3.956 -15.318 1.00 0.00 N ATOM 327 CA ARG A 24 4.952 -5.395 -15.669 1.00 0.00 C ATOM 328 C ARG A 24 4.290 -6.260 -14.561 1.00 0.00 C ATOM 329 O ARG A 24 3.913 -7.392 -14.790 1.00 0.00 O ATOM 330 CB ARG A 24 6.459 -5.626 -15.739 1.00 0.00 C ATOM 331 CG ARG A 24 6.852 -6.354 -17.026 1.00 0.00 C ATOM 332 CD ARG A 24 8.387 -6.512 -17.007 1.00 0.00 C ATOM 333 NE ARG A 24 9.008 -5.147 -17.000 1.00 0.00 N ATOM 334 CZ ARG A 24 10.145 -4.930 -17.588 1.00 0.00 C ATOM 335 NH1 ARG A 24 10.188 -4.826 -18.883 1.00 0.00 N ATOM 336 NH2 ARG A 24 11.188 -4.829 -16.825 1.00 0.00 N ATOM 0 H ARG A 24 5.625 -3.421 -15.221 1.00 0.00 H new ATOM 0 HA ARG A 24 4.494 -5.665 -16.621 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.978 -4.669 -15.687 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.780 -6.210 -14.876 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.365 -7.328 -17.082 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.534 -5.788 -17.901 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.699 -7.074 -16.127 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.720 -7.075 -17.879 1.00 0.00 H new ATOM 0 HE ARG A 24 8.531 -4.379 -16.527 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.332 -4.915 -19.430 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.078 -4.656 -19.352 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.091 -4.920 -15.814 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.106 -4.659 -17.236 1.00 0.00 H new ATOM 350 N ARG A 25 4.167 -5.706 -13.380 1.00 0.00 N ATOM 351 CA ARG A 25 3.538 -6.477 -12.258 1.00 0.00 C ATOM 352 C ARG A 25 2.026 -6.263 -12.239 1.00 0.00 C ATOM 353 O ARG A 25 1.358 -6.668 -11.307 1.00 0.00 O ATOM 354 CB ARG A 25 4.105 -6.018 -10.891 1.00 0.00 C ATOM 355 CG ARG A 25 5.605 -5.832 -11.010 1.00 0.00 C ATOM 356 CD ARG A 25 6.296 -5.589 -9.675 1.00 0.00 C ATOM 357 NE ARG A 25 7.759 -5.819 -9.912 1.00 0.00 N ATOM 358 CZ ARG A 25 8.454 -6.504 -9.053 1.00 0.00 C ATOM 359 NH1 ARG A 25 8.027 -7.687 -8.731 1.00 0.00 N ATOM 360 NH2 ARG A 25 9.527 -5.962 -8.566 1.00 0.00 N ATOM 0 H ARG A 25 4.471 -4.762 -13.143 1.00 0.00 H new ATOM 0 HA ARG A 25 3.765 -7.531 -12.420 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.634 -5.084 -10.584 1.00 0.00 H new ATOM 0 HB3 ARG A 25 3.878 -6.757 -10.123 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.037 -6.717 -11.477 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.807 -4.991 -11.673 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.114 -4.574 -9.322 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.915 -6.266 -8.911 1.00 0.00 H new ATOM 0 HE ARG A 25 8.208 -5.439 -10.745 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.171 -8.051 -9.149 1.00 0.00 H new ATOM 0 HH12 ARG A 25 8.548 -8.252 -8.060 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.803 -5.025 -8.859 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.095 -6.473 -7.890 1.00 0.00 H new ATOM 374 N GLY A 26 1.496 -5.630 -13.250 1.00 0.00 N ATOM 375 CA GLY A 26 0.024 -5.395 -13.284 1.00 0.00 C ATOM 376 C GLY A 26 -0.327 -4.170 -12.433 1.00 0.00 C ATOM 377 O GLY A 26 -1.493 -3.853 -12.285 1.00 0.00 O ATOM 0 H GLY A 26 2.015 -5.267 -14.050 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -0.305 -5.241 -14.312 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -0.502 -6.273 -12.909 1.00 0.00 H new ATOM 381 N TYR A 27 0.660 -3.493 -11.890 1.00 0.00 N ATOM 382 CA TYR A 27 0.325 -2.289 -11.051 1.00 0.00 C ATOM 383 C TYR A 27 -0.005 -1.090 -11.958 1.00 0.00 C ATOM 384 O TYR A 27 -0.047 -1.222 -13.166 1.00 0.00 O ATOM 385 CB TYR A 27 1.536 -1.986 -10.131 1.00 0.00 C ATOM 386 CG TYR A 27 1.706 -3.088 -9.064 1.00 0.00 C ATOM 387 CD1 TYR A 27 0.609 -3.598 -8.396 1.00 0.00 C ATOM 388 CD2 TYR A 27 2.955 -3.577 -8.733 1.00 0.00 C ATOM 389 CE1 TYR A 27 0.746 -4.560 -7.430 1.00 0.00 C ATOM 390 CE2 TYR A 27 3.084 -4.550 -7.756 1.00 0.00 C ATOM 391 CZ TYR A 27 1.978 -5.044 -7.097 1.00 0.00 C ATOM 392 OH TYR A 27 2.090 -6.001 -6.108 1.00 0.00 O ATOM 0 H TYR A 27 1.652 -3.710 -11.985 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.553 -2.483 -10.435 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.443 -1.911 -10.730 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.395 -1.021 -9.644 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.377 -3.231 -8.640 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.832 -3.200 -9.237 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -0.131 -4.940 -6.926 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.065 -4.927 -7.507 1.00 0.00 H new ATOM 0 HH TYR A 27 3.033 -6.242 -5.991 1.00 0.00 H new ATOM 402 N LYS A 28 -0.239 0.056 -11.372 1.00 0.00 N ATOM 403 CA LYS A 28 -0.572 1.271 -12.186 1.00 0.00 C ATOM 404 C LYS A 28 0.637 2.203 -12.324 1.00 0.00 C ATOM 405 O LYS A 28 0.693 2.994 -13.243 1.00 0.00 O ATOM 406 CB LYS A 28 -1.697 2.085 -11.526 1.00 0.00 C ATOM 407 CG LYS A 28 -1.258 2.495 -10.083 1.00 0.00 C ATOM 408 CD LYS A 28 -1.889 1.556 -9.051 1.00 0.00 C ATOM 409 CE LYS A 28 -3.206 2.225 -8.629 1.00 0.00 C ATOM 410 NZ LYS A 28 -3.948 1.398 -7.651 1.00 0.00 N ATOM 0 H LYS A 28 -0.215 0.206 -10.363 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.882 0.907 -13.166 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -1.915 2.973 -12.119 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -2.613 1.496 -11.486 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -0.172 2.459 -10.002 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -1.559 3.523 -9.882 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.070 0.570 -9.479 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.229 1.416 -8.195 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.996 3.202 -8.195 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.827 2.394 -9.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.964 1.431 -7.869 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.614 0.414 -7.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.787 1.767 -6.692 1.00 0.00 H new ATOM 424 N GLY A 29 1.575 2.100 -11.422 1.00 0.00 N ATOM 425 CA GLY A 29 2.779 2.980 -11.491 1.00 0.00 C ATOM 426 C GLY A 29 3.482 2.978 -10.138 1.00 0.00 C ATOM 427 O GLY A 29 2.871 2.644 -9.145 1.00 0.00 O ATOM 0 H GLY A 29 1.561 1.445 -10.640 1.00 0.00 H new ATOM 0 HA2 GLY A 29 3.458 2.627 -12.267 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.487 3.995 -11.761 1.00 0.00 H new ATOM 431 N GLY A 30 4.736 3.341 -10.121 1.00 0.00 N ATOM 432 CA GLY A 30 5.506 3.364 -8.850 1.00 0.00 C ATOM 433 C GLY A 30 6.609 4.403 -8.939 1.00 0.00 C ATOM 434 O GLY A 30 6.671 5.172 -9.878 1.00 0.00 O ATOM 0 H GLY A 30 5.264 3.626 -10.946 1.00 0.00 H new ATOM 0 HA2 GLY A 30 4.843 3.594 -8.016 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.934 2.381 -8.655 1.00 0.00 H new ATOM 438 N HIS A 31 7.464 4.412 -7.953 1.00 0.00 N ATOM 439 CA HIS A 31 8.597 5.409 -7.941 1.00 0.00 C ATOM 440 C HIS A 31 9.584 5.053 -6.822 1.00 0.00 C ATOM 441 O HIS A 31 9.358 4.130 -6.063 1.00 0.00 O ATOM 442 CB HIS A 31 8.089 6.810 -7.581 1.00 0.00 C ATOM 443 CG HIS A 31 7.055 6.646 -6.426 1.00 0.00 C ATOM 444 ND1 HIS A 31 5.777 6.437 -6.596 1.00 0.00 N ATOM 445 CD2 HIS A 31 7.242 6.669 -5.027 1.00 0.00 C ATOM 446 CE1 HIS A 31 5.162 6.329 -5.460 1.00 0.00 C ATOM 447 NE2 HIS A 31 6.048 6.470 -4.522 1.00 0.00 N ATOM 0 H HIS A 31 7.436 3.779 -7.154 1.00 0.00 H new ATOM 0 HA HIS A 31 9.051 5.387 -8.932 1.00 0.00 H new ATOM 0 HB2 HIS A 31 8.915 7.450 -7.270 1.00 0.00 H new ATOM 0 HB3 HIS A 31 7.626 7.285 -8.446 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.321 6.368 -7.506 1.00 0.00 H new ATOM 0 HD2 HIS A 31 8.167 6.818 -4.490 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.106 6.154 -5.320 1.00 0.00 H new ATOM 456 N CYS A 32 10.644 5.817 -6.728 1.00 0.00 N ATOM 457 CA CYS A 32 11.639 5.542 -5.647 1.00 0.00 C ATOM 458 C CYS A 32 11.062 6.208 -4.383 1.00 0.00 C ATOM 459 O CYS A 32 10.300 7.147 -4.489 1.00 0.00 O ATOM 460 CB CYS A 32 12.985 6.181 -5.949 1.00 0.00 C ATOM 461 SG CYS A 32 14.252 5.998 -4.678 1.00 0.00 S ATOM 0 H CYS A 32 10.861 6.604 -7.340 1.00 0.00 H new ATOM 0 HA CYS A 32 11.799 4.469 -5.542 1.00 0.00 H new ATOM 0 HB2 CYS A 32 13.366 5.756 -6.877 1.00 0.00 H new ATOM 0 HB3 CYS A 32 12.828 7.245 -6.126 1.00 0.00 H new ATOM 504 N ALA A 36 17.448 9.827 0.203 1.00 0.00 N ATOM 505 CA ALA A 36 18.582 9.096 -0.448 1.00 0.00 C ATOM 506 C ALA A 36 18.135 7.831 -1.226 1.00 0.00 C ATOM 507 O ALA A 36 18.913 6.911 -1.361 1.00 0.00 O ATOM 508 CB ALA A 36 19.566 8.721 0.637 1.00 0.00 C ATOM 0 HA ALA A 36 19.033 9.754 -1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 36 20.407 8.186 0.196 1.00 0.00 H new ATOM 0 HB2 ALA A 36 19.928 9.624 1.128 1.00 0.00 H new ATOM 0 HB3 ALA A 36 19.073 8.082 1.370 1.00 0.00 H new ATOM 514 N ASN A 37 16.925 7.807 -1.740 1.00 0.00 N ATOM 515 CA ASN A 37 16.455 6.598 -2.502 1.00 0.00 C ATOM 516 C ASN A 37 16.716 5.290 -1.732 1.00 0.00 C ATOM 517 O ASN A 37 17.781 4.715 -1.816 1.00 0.00 O ATOM 518 CB ASN A 37 17.196 6.566 -3.861 1.00 0.00 C ATOM 519 CG ASN A 37 16.714 7.674 -4.799 1.00 0.00 C ATOM 520 OD1 ASN A 37 16.581 8.823 -4.430 1.00 0.00 O ATOM 521 ND2 ASN A 37 16.442 7.377 -6.034 1.00 0.00 N ATOM 0 H ASN A 37 16.246 8.565 -1.667 1.00 0.00 H new ATOM 0 HA ASN A 37 15.377 6.672 -2.646 1.00 0.00 H new ATOM 0 HB2 ASN A 37 18.268 6.673 -3.693 1.00 0.00 H new ATOM 0 HB3 ASN A 37 17.043 5.597 -4.335 1.00 0.00 H new ATOM 0 HD21 ASN A 37 16.123 8.104 -6.675 1.00 0.00 H new ATOM 0 HD22 ASN A 37 16.548 6.417 -6.363 1.00 0.00 H new ATOM 528 N VAL A 38 15.744 4.827 -0.991 1.00 0.00 N ATOM 529 CA VAL A 38 15.927 3.554 -0.211 1.00 0.00 C ATOM 530 C VAL A 38 15.133 2.380 -0.812 1.00 0.00 C ATOM 531 O VAL A 38 15.606 1.260 -0.840 1.00 0.00 O ATOM 532 CB VAL A 38 15.491 3.803 1.273 1.00 0.00 C ATOM 533 CG1 VAL A 38 16.482 4.753 1.894 1.00 0.00 C ATOM 534 CG2 VAL A 38 14.116 4.425 1.376 1.00 0.00 C ATOM 0 H VAL A 38 14.831 5.270 -0.888 1.00 0.00 H new ATOM 0 HA VAL A 38 16.980 3.275 -0.255 1.00 0.00 H new ATOM 0 HB VAL A 38 15.462 2.840 1.783 1.00 0.00 H new ATOM 0 HG11 VAL A 38 16.202 4.945 2.930 1.00 0.00 H new ATOM 0 HG12 VAL A 38 17.478 4.311 1.863 1.00 0.00 H new ATOM 0 HG13 VAL A 38 16.484 5.691 1.339 1.00 0.00 H new ATOM 0 HG21 VAL A 38 13.863 4.576 2.425 1.00 0.00 H new ATOM 0 HG22 VAL A 38 14.111 5.385 0.860 1.00 0.00 H new ATOM 0 HG23 VAL A 38 13.382 3.763 0.917 1.00 0.00 H new ATOM 544 N ASN A 39 13.935 2.637 -1.271 1.00 0.00 N ATOM 545 CA ASN A 39 13.112 1.540 -1.875 1.00 0.00 C ATOM 546 C ASN A 39 12.148 2.069 -2.928 1.00 0.00 C ATOM 547 O ASN A 39 11.726 3.204 -2.828 1.00 0.00 O ATOM 548 CB ASN A 39 12.299 0.815 -0.786 1.00 0.00 C ATOM 549 CG ASN A 39 13.013 -0.479 -0.427 1.00 0.00 C ATOM 550 OD1 ASN A 39 13.785 -0.555 0.503 1.00 0.00 O ATOM 551 ND2 ASN A 39 12.793 -1.534 -1.146 1.00 0.00 N ATOM 0 H ASN A 39 13.490 3.555 -1.255 1.00 0.00 H new ATOM 0 HA ASN A 39 13.807 0.848 -2.351 1.00 0.00 H new ATOM 0 HB2 ASN A 39 12.198 1.448 0.095 1.00 0.00 H new ATOM 0 HB3 ASN A 39 11.291 0.604 -1.144 1.00 0.00 H new ATOM 0 HD21 ASN A 39 13.267 -2.410 -0.925 1.00 0.00 H new ATOM 0 HD22 ASN A 39 12.146 -1.489 -1.933 1.00 0.00 H new ATOM 558 N CYS A 40 11.786 1.255 -3.888 1.00 0.00 N ATOM 559 CA CYS A 40 10.850 1.729 -4.949 1.00 0.00 C ATOM 560 C CYS A 40 9.467 1.209 -4.573 1.00 0.00 C ATOM 561 O CYS A 40 9.230 0.016 -4.517 1.00 0.00 O ATOM 562 CB CYS A 40 11.287 1.188 -6.333 1.00 0.00 C ATOM 563 SG CYS A 40 11.489 2.533 -7.524 1.00 0.00 S ATOM 0 H CYS A 40 12.097 0.288 -3.982 1.00 0.00 H new ATOM 0 HA CYS A 40 10.848 2.817 -5.018 1.00 0.00 H new ATOM 0 HB2 CYS A 40 12.225 0.642 -6.234 1.00 0.00 H new ATOM 0 HB3 CYS A 40 10.544 0.481 -6.701 1.00 0.00 H new ATOM 568 N TRP A 41 8.582 2.132 -4.336 1.00 0.00 N ATOM 569 CA TRP A 41 7.194 1.752 -3.939 1.00 0.00 C ATOM 570 C TRP A 41 6.212 2.024 -5.072 1.00 0.00 C ATOM 571 O TRP A 41 6.366 2.983 -5.803 1.00 0.00 O ATOM 572 CB TRP A 41 6.790 2.563 -2.707 1.00 0.00 C ATOM 573 CG TRP A 41 7.903 2.371 -1.678 1.00 0.00 C ATOM 574 CD1 TRP A 41 9.082 3.048 -1.681 1.00 0.00 C ATOM 575 CD2 TRP A 41 7.889 1.499 -0.656 1.00 0.00 C ATOM 576 NE1 TRP A 41 9.720 2.538 -0.650 1.00 0.00 N ATOM 577 CE2 TRP A 41 9.091 1.590 0.042 1.00 0.00 C ATOM 578 CE3 TRP A 41 6.900 0.595 -0.260 1.00 0.00 C ATOM 579 CZ2 TRP A 41 9.294 0.764 1.150 1.00 0.00 C ATOM 580 CZ3 TRP A 41 7.109 -0.226 0.845 1.00 0.00 C ATOM 581 CH2 TRP A 41 8.309 -0.142 1.553 1.00 0.00 C ATOM 0 H TRP A 41 8.756 3.135 -4.399 1.00 0.00 H new ATOM 0 HA TRP A 41 7.171 0.686 -3.713 1.00 0.00 H new ATOM 0 HB2 TRP A 41 6.671 3.617 -2.958 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.834 2.220 -2.313 1.00 0.00 H new ATOM 0 HD1 TRP A 41 9.414 3.817 -2.363 1.00 0.00 H new ATOM 0 HE1 TRP A 41 10.655 2.855 -0.392 1.00 0.00 H new ATOM 0 HE3 TRP A 41 5.973 0.533 -0.811 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 10.221 0.826 1.701 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.346 -0.925 1.153 1.00 0.00 H new ATOM 0 HH2 TRP A 41 8.476 -0.776 2.411 1.00 0.00 H new ATOM 592 N CYS A 42 5.219 1.194 -5.202 1.00 0.00 N ATOM 593 CA CYS A 42 4.202 1.359 -6.270 1.00 0.00 C ATOM 594 C CYS A 42 3.034 2.119 -5.673 1.00 0.00 C ATOM 595 O CYS A 42 2.950 2.310 -4.477 1.00 0.00 O ATOM 596 CB CYS A 42 3.702 0.005 -6.762 1.00 0.00 C ATOM 597 SG CYS A 42 3.461 -0.206 -8.541 1.00 0.00 S ATOM 0 H CYS A 42 5.067 0.388 -4.596 1.00 0.00 H new ATOM 0 HA CYS A 42 4.643 1.890 -7.114 1.00 0.00 H new ATOM 0 HB2 CYS A 42 4.408 -0.755 -6.427 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.753 -0.202 -6.268 1.00 0.00 H new ATOM 602 N GLU A 43 2.143 2.521 -6.520 1.00 0.00 N ATOM 603 CA GLU A 43 0.945 3.285 -6.101 1.00 0.00 C ATOM 604 C GLU A 43 -0.338 2.440 -6.096 1.00 0.00 C ATOM 605 O GLU A 43 -1.393 2.934 -6.440 1.00 0.00 O ATOM 606 CB GLU A 43 0.911 4.429 -7.088 1.00 0.00 C ATOM 607 CG GLU A 43 2.182 5.298 -6.919 1.00 0.00 C ATOM 608 CD GLU A 43 2.652 5.885 -8.258 1.00 0.00 C ATOM 609 OE1 GLU A 43 1.823 6.324 -9.038 1.00 0.00 O ATOM 610 OE2 GLU A 43 3.861 5.859 -8.412 1.00 0.00 O ATOM 0 H GLU A 43 2.197 2.346 -7.523 1.00 0.00 H new ATOM 0 HA GLU A 43 0.999 3.627 -5.068 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.855 4.043 -8.106 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.020 5.035 -6.927 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.978 6.108 -6.218 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.980 4.695 -6.486 1.00 0.00 H new ATOM 617 N THR A 44 -0.232 1.193 -5.727 1.00 0.00 N ATOM 618 CA THR A 44 -1.429 0.293 -5.680 1.00 0.00 C ATOM 619 C THR A 44 -2.554 0.917 -4.841 1.00 0.00 C ATOM 620 O THR A 44 -3.683 0.886 -5.276 1.00 0.00 O ATOM 621 CB THR A 44 -0.986 -1.028 -5.069 1.00 0.00 C ATOM 622 OG1 THR A 44 -0.200 -0.592 -3.964 1.00 0.00 O ATOM 623 CG2 THR A 44 -0.072 -1.777 -6.004 1.00 0.00 C ATOM 624 OXT THR A 44 -2.168 1.374 -3.773 1.00 0.00 O ATOM 0 H THR A 44 0.644 0.750 -5.451 1.00 0.00 H new ATOM 0 HA THR A 44 -1.821 0.141 -6.686 1.00 0.00 H new ATOM 0 HB THR A 44 -1.824 -1.683 -4.831 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.654 0.149 -3.512 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.230 -2.717 -5.542 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.596 -1.983 -6.938 1.00 0.00 H new ATOM 0 HG23 THR A 44 0.812 -1.174 -6.209 1.00 0.00 H new