USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 275 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 1 ASP N :NH3+ 132:sc= 1.15 (180deg=0.364) USER MOD Set 1.2: A 44 THR OG1 : rot 150:sc= 1.12 USER MOD Single : A 2 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0075) USER MOD Single : A 6 SER OG : rot 170:sc= 0.0282 USER MOD Single : A 13 ASN : amide:sc=-0.00042 K(o=-0.00042,f=-0.99) USER MOD Single : A 14 TYR OH : rot -81:sc= 0.348 USER MOD Single : A 15 THR OG1 : rot 163:sc= 1.29 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.585 K(o=0.58,f=-9.2!) USER MOD Single : A 19 ASN : amide:sc= -1.14 K(o=-1.1,f=-0.068) USER MOD Single : A 23 LYS NZ :NH3+ -165:sc= -0.0187 (180deg=-0.232) USER MOD Single : A 27 TYR OH : rot 30:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= 1.1 K(o=1.1,f=-4.8!) USER MOD Single : A 39 ASN : amide:sc= -0.123 K(o=-0.12,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 6.853 -3.630 -4.982 1.00 0.00 N ATOM 2 CA ASP A 1 5.615 -3.000 -4.472 1.00 0.00 C ATOM 3 C ASP A 1 4.558 -2.908 -5.563 1.00 0.00 C ATOM 4 O ASP A 1 4.875 -2.868 -6.751 1.00 0.00 O ATOM 5 CB ASP A 1 5.931 -1.605 -3.901 1.00 0.00 C ATOM 6 CG ASP A 1 6.607 -0.660 -4.884 1.00 0.00 C ATOM 7 OD1 ASP A 1 6.865 -1.054 -6.039 1.00 0.00 O ATOM 8 OD2 ASP A 1 6.897 0.491 -4.493 1.00 0.00 O ATOM 0 H1 ASP A 1 7.675 -3.057 -4.702 1.00 0.00 H new ATOM 0 H2 ASP A 1 6.945 -4.586 -4.584 1.00 0.00 H new ATOM 0 H3 ASP A 1 6.810 -3.690 -6.019 1.00 0.00 H new ATOM 0 HA ASP A 1 5.214 -3.625 -3.674 1.00 0.00 H new ATOM 0 HB2 ASP A 1 5.003 -1.148 -3.557 1.00 0.00 H new ATOM 0 HB3 ASP A 1 6.573 -1.720 -3.027 1.00 0.00 H new ATOM 15 N LYS A 2 3.299 -2.886 -5.152 1.00 0.00 N ATOM 16 CA LYS A 2 2.182 -2.798 -6.085 1.00 0.00 C ATOM 17 C LYS A 2 1.169 -1.774 -5.594 1.00 0.00 C ATOM 18 O LYS A 2 0.911 -1.675 -4.393 1.00 0.00 O ATOM 19 CB LYS A 2 1.512 -4.162 -6.271 1.00 0.00 C ATOM 20 CG LYS A 2 2.220 -5.063 -7.272 1.00 0.00 C ATOM 21 CD LYS A 2 1.423 -6.329 -7.543 1.00 0.00 C ATOM 22 CE LYS A 2 2.000 -7.123 -8.705 1.00 0.00 C ATOM 23 NZ LYS A 2 3.376 -7.609 -8.427 1.00 0.00 N ATOM 0 H LYS A 2 3.022 -2.928 -4.171 1.00 0.00 H new ATOM 0 HA LYS A 2 2.570 -2.478 -7.052 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.468 -4.669 -5.307 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.483 -4.009 -6.598 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.373 -4.522 -8.205 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.206 -5.327 -6.891 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.413 -6.951 -6.648 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.388 -6.067 -7.761 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.353 -7.974 -8.918 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.011 -6.499 -9.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.714 -8.173 -9.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.009 -6.796 -8.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.369 -8.199 -7.570 1.00 0.00 H new ATOM 37 N LEU A 3 0.621 -1.002 -6.521 1.00 0.00 N ATOM 38 CA LEU A 3 -0.346 0.031 -6.183 1.00 0.00 C ATOM 39 C LEU A 3 -1.770 -0.523 -6.157 1.00 0.00 C ATOM 40 O LEU A 3 -2.212 -1.173 -7.106 1.00 0.00 O ATOM 41 CB LEU A 3 -0.259 1.183 -7.186 1.00 0.00 C ATOM 42 CG LEU A 3 -1.179 2.370 -6.892 1.00 0.00 C ATOM 43 CD1 LEU A 3 -0.847 2.972 -5.539 1.00 0.00 C ATOM 44 CD2 LEU A 3 -1.066 3.419 -7.984 1.00 0.00 C ATOM 0 H LEU A 3 0.831 -1.072 -7.517 1.00 0.00 H new ATOM 0 HA LEU A 3 -0.105 0.397 -5.185 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.770 1.540 -7.217 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.493 0.799 -8.179 1.00 0.00 H new ATOM 0 HG LEU A 3 -2.208 2.011 -6.869 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -1.509 3.815 -5.344 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.980 2.218 -4.763 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.188 3.315 -5.538 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -1.728 4.254 -7.756 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -0.038 3.776 -8.041 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -1.351 2.981 -8.940 1.00 0.00 H new ATOM 56 N ILE A 4 -2.486 -0.251 -5.075 1.00 0.00 N ATOM 57 CA ILE A 4 -3.865 -0.706 -4.939 1.00 0.00 C ATOM 58 C ILE A 4 -4.836 0.472 -4.943 1.00 0.00 C ATOM 59 O ILE A 4 -5.960 0.358 -5.436 1.00 0.00 O ATOM 60 CB ILE A 4 -4.088 -1.543 -3.662 1.00 0.00 C ATOM 61 CG1 ILE A 4 -3.529 -0.815 -2.438 1.00 0.00 C ATOM 62 CG2 ILE A 4 -3.457 -2.920 -3.814 1.00 0.00 C ATOM 63 CD1 ILE A 4 -3.846 -1.488 -1.123 1.00 0.00 C ATOM 0 H ILE A 4 -2.136 0.282 -4.279 1.00 0.00 H new ATOM 0 HA ILE A 4 -4.059 -1.344 -5.801 1.00 0.00 H new ATOM 0 HB ILE A 4 -5.160 -1.675 -3.514 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -2.447 -0.732 -2.540 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -3.926 0.200 -2.420 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -3.623 -3.498 -2.905 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -3.910 -3.436 -4.660 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -2.386 -2.813 -3.985 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -3.415 -0.910 -0.305 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -4.927 -1.547 -0.995 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -3.425 -2.493 -1.118 1.00 0.00 H new ATOM 75 N GLY A 5 -4.397 1.601 -4.394 1.00 0.00 N ATOM 76 CA GLY A 5 -5.236 2.784 -4.344 1.00 0.00 C ATOM 77 C GLY A 5 -4.507 3.977 -3.757 1.00 0.00 C ATOM 78 O GLY A 5 -3.274 4.025 -3.782 1.00 0.00 O ATOM 0 H GLY A 5 -3.471 1.717 -3.982 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -5.578 3.028 -5.350 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -6.124 2.573 -3.748 1.00 0.00 H new ATOM 82 N SER A 6 -5.254 4.929 -3.223 1.00 0.00 N ATOM 83 CA SER A 6 -4.663 6.116 -2.629 1.00 0.00 C ATOM 84 C SER A 6 -4.624 6.008 -1.109 1.00 0.00 C ATOM 85 O SER A 6 -5.566 5.522 -0.477 1.00 0.00 O ATOM 86 CB SER A 6 -5.432 7.372 -3.045 1.00 0.00 C ATOM 87 OG SER A 6 -4.839 8.539 -2.493 1.00 0.00 O ATOM 0 H SER A 6 -6.273 4.902 -3.189 1.00 0.00 H new ATOM 0 HA SER A 6 -3.639 6.194 -2.996 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.450 7.448 -4.132 1.00 0.00 H new ATOM 0 HB3 SER A 6 -6.468 7.295 -2.714 1.00 0.00 H new ATOM 0 HG SER A 6 -5.244 9.334 -2.898 1.00 0.00 H new ATOM 93 N CYS A 7 -3.526 6.476 -0.540 1.00 0.00 N ATOM 94 CA CYS A 7 -3.322 6.466 0.899 1.00 0.00 C ATOM 95 C CYS A 7 -3.681 7.833 1.485 1.00 0.00 C ATOM 96 O CYS A 7 -3.758 8.006 2.704 1.00 0.00 O ATOM 97 CB CYS A 7 -1.861 6.100 1.204 1.00 0.00 C ATOM 98 SG CYS A 7 -1.415 6.068 2.976 1.00 0.00 S ATOM 0 H CYS A 7 -2.748 6.875 -1.065 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.970 5.720 1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.653 5.119 0.777 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.212 6.813 0.696 1.00 0.00 H new ATOM 103 N VAL A 8 -3.907 8.801 0.603 1.00 0.00 N ATOM 104 CA VAL A 8 -4.262 10.154 1.015 1.00 0.00 C ATOM 105 C VAL A 8 -5.671 10.190 1.604 1.00 0.00 C ATOM 106 O VAL A 8 -6.613 9.655 1.022 1.00 0.00 O ATOM 107 CB VAL A 8 -4.180 11.140 -0.173 1.00 0.00 C ATOM 108 CG1 VAL A 8 -4.518 12.558 0.267 1.00 0.00 C ATOM 109 CG2 VAL A 8 -2.800 11.095 -0.809 1.00 0.00 C ATOM 0 H VAL A 8 -3.850 8.672 -0.407 1.00 0.00 H new ATOM 0 HA VAL A 8 -3.545 10.459 1.777 1.00 0.00 H new ATOM 0 HB VAL A 8 -4.916 10.833 -0.916 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.452 13.230 -0.589 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -5.530 12.582 0.670 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.814 12.878 1.035 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -2.761 11.795 -1.643 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -2.049 11.370 -0.069 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.599 10.087 -1.172 1.00 0.00 H new ATOM 119 N TRP A 9 -5.811 10.833 2.756 1.00 0.00 N ATOM 120 CA TRP A 9 -7.104 10.948 3.415 1.00 0.00 C ATOM 121 C TRP A 9 -8.008 11.880 2.616 1.00 0.00 C ATOM 122 O TRP A 9 -7.575 12.948 2.182 1.00 0.00 O ATOM 123 CB TRP A 9 -6.948 11.482 4.843 1.00 0.00 C ATOM 124 CG TRP A 9 -6.129 10.607 5.748 1.00 0.00 C ATOM 125 CD1 TRP A 9 -4.837 10.204 5.559 1.00 0.00 C ATOM 126 CD2 TRP A 9 -6.548 10.030 6.990 1.00 0.00 C ATOM 127 NE1 TRP A 9 -4.429 9.417 6.606 1.00 0.00 N ATOM 128 CE2 TRP A 9 -5.462 9.293 7.496 1.00 0.00 C ATOM 129 CE3 TRP A 9 -7.738 10.065 7.721 1.00 0.00 C ATOM 130 CZ2 TRP A 9 -5.531 8.598 8.701 1.00 0.00 C ATOM 131 CZ3 TRP A 9 -7.805 9.376 8.917 1.00 0.00 C ATOM 132 CH2 TRP A 9 -6.708 8.651 9.396 1.00 0.00 C ATOM 0 H TRP A 9 -5.043 11.283 3.254 1.00 0.00 H new ATOM 0 HA TRP A 9 -7.551 9.955 3.466 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -6.489 12.470 4.800 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -7.938 11.610 5.280 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -4.226 10.467 4.708 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -3.506 8.993 6.705 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -8.590 10.620 7.358 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -4.686 8.038 9.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -8.719 9.397 9.492 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -6.792 8.122 10.334 1.00 0.00 H new ATOM 143 N GLY A 10 -9.255 11.477 2.416 1.00 0.00 N ATOM 144 CA GLY A 10 -10.184 12.298 1.662 1.00 0.00 C ATOM 145 C GLY A 10 -10.104 12.046 0.169 1.00 0.00 C ATOM 146 O GLY A 10 -10.967 12.490 -0.592 1.00 0.00 O ATOM 0 H GLY A 10 -9.641 10.598 2.761 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -11.199 12.101 2.006 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -9.978 13.350 1.861 1.00 0.00 H new ATOM 150 N ALA A 11 -9.068 11.330 -0.255 1.00 0.00 N ATOM 151 CA ALA A 11 -8.880 11.013 -1.664 1.00 0.00 C ATOM 152 C ALA A 11 -9.996 10.107 -2.164 1.00 0.00 C ATOM 153 O ALA A 11 -10.548 9.310 -1.402 1.00 0.00 O ATOM 154 CB ALA A 11 -7.525 10.365 -1.891 1.00 0.00 C ATOM 0 H ALA A 11 -8.344 10.958 0.360 1.00 0.00 H new ATOM 0 HA ALA A 11 -8.914 11.944 -2.230 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -7.404 10.136 -2.950 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.737 11.049 -1.575 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -7.460 9.444 -1.311 1.00 0.00 H new ATOM 160 N VAL A 12 -10.331 10.237 -3.438 1.00 0.00 N ATOM 161 CA VAL A 12 -11.387 9.436 -4.038 1.00 0.00 C ATOM 162 C VAL A 12 -11.058 7.949 -3.945 1.00 0.00 C ATOM 163 O VAL A 12 -11.901 7.136 -3.560 1.00 0.00 O ATOM 164 CB VAL A 12 -11.610 9.818 -5.518 1.00 0.00 C ATOM 165 CG1 VAL A 12 -12.745 9.006 -6.126 1.00 0.00 C ATOM 166 CG2 VAL A 12 -11.889 11.307 -5.646 1.00 0.00 C ATOM 0 H VAL A 12 -9.885 10.893 -4.079 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.302 9.639 -3.482 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.698 9.587 -6.069 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -12.881 9.295 -7.168 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -12.503 7.945 -6.072 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -13.665 9.197 -5.574 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -12.044 11.559 -6.695 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.783 11.560 -5.076 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -11.040 11.871 -5.259 1.00 0.00 H new ATOM 176 N ASN A 13 -9.830 7.602 -4.296 1.00 0.00 N ATOM 177 CA ASN A 13 -9.385 6.213 -4.261 1.00 0.00 C ATOM 178 C ASN A 13 -8.805 5.832 -2.899 1.00 0.00 C ATOM 179 O ASN A 13 -7.959 4.941 -2.812 1.00 0.00 O ATOM 180 CB ASN A 13 -8.343 5.962 -5.357 1.00 0.00 C ATOM 181 CG ASN A 13 -8.944 5.966 -6.752 1.00 0.00 C ATOM 182 OD1 ASN A 13 -9.650 6.898 -7.140 1.00 0.00 O ATOM 183 ND2 ASN A 13 -8.659 4.930 -7.524 1.00 0.00 N ATOM 0 H ASN A 13 -9.120 8.263 -4.610 1.00 0.00 H new ATOM 0 HA ASN A 13 -10.260 5.588 -4.437 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.569 6.727 -5.298 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.858 5.002 -5.178 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -9.027 4.885 -8.474 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.071 4.176 -7.169 1.00 0.00 H new ATOM 190 N TYR A 14 -9.265 6.489 -1.838 1.00 0.00 N ATOM 191 CA TYR A 14 -8.784 6.181 -0.496 1.00 0.00 C ATOM 192 C TYR A 14 -9.381 4.860 -0.031 1.00 0.00 C ATOM 193 O TYR A 14 -10.602 4.689 -0.026 1.00 0.00 O ATOM 194 CB TYR A 14 -9.147 7.300 0.483 1.00 0.00 C ATOM 195 CG TYR A 14 -8.505 7.158 1.847 1.00 0.00 C ATOM 196 CD1 TYR A 14 -7.186 6.747 1.976 1.00 0.00 C ATOM 197 CD2 TYR A 14 -9.217 7.444 3.004 1.00 0.00 C ATOM 198 CE1 TYR A 14 -6.595 6.625 3.217 1.00 0.00 C ATOM 199 CE2 TYR A 14 -8.631 7.328 4.250 1.00 0.00 C ATOM 200 CZ TYR A 14 -7.320 6.917 4.350 1.00 0.00 C ATOM 201 OH TYR A 14 -6.731 6.802 5.588 1.00 0.00 O ATOM 0 H TYR A 14 -9.964 7.231 -1.881 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.698 6.096 -0.524 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.851 8.256 0.051 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -10.230 7.326 0.604 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -6.612 6.519 1.090 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.246 7.763 2.929 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.568 6.302 3.299 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.197 7.558 5.140 1.00 0.00 H new ATOM 0 HH TYR A 14 -6.745 5.864 5.871 1.00 0.00 H new ATOM 211 N THR A 15 -8.522 3.922 0.329 1.00 0.00 N ATOM 212 CA THR A 15 -8.971 2.607 0.760 1.00 0.00 C ATOM 213 C THR A 15 -8.942 2.462 2.290 1.00 0.00 C ATOM 214 O THR A 15 -8.940 1.347 2.815 1.00 0.00 O ATOM 215 CB THR A 15 -8.108 1.512 0.091 1.00 0.00 C ATOM 216 OG1 THR A 15 -8.685 0.215 0.283 1.00 0.00 O ATOM 217 CG2 THR A 15 -6.686 1.524 0.634 1.00 0.00 C ATOM 0 H THR A 15 -7.509 4.045 0.332 1.00 0.00 H new ATOM 0 HA THR A 15 -10.009 2.488 0.448 1.00 0.00 H new ATOM 0 HB THR A 15 -8.077 1.731 -0.976 1.00 0.00 H new ATOM 0 HG1 THR A 15 -8.298 -0.414 -0.362 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.103 0.743 0.145 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.230 2.494 0.438 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.705 1.343 1.709 1.00 0.00 H new ATOM 225 N SER A 16 -8.948 3.599 2.995 1.00 0.00 N ATOM 226 CA SER A 16 -8.946 3.640 4.465 1.00 0.00 C ATOM 227 C SER A 16 -7.615 3.156 5.058 1.00 0.00 C ATOM 228 O SER A 16 -7.044 3.806 5.938 1.00 0.00 O ATOM 229 CB SER A 16 -10.121 2.821 5.005 1.00 0.00 C ATOM 230 OG SER A 16 -10.005 2.572 6.397 1.00 0.00 O ATOM 0 H SER A 16 -8.954 4.522 2.561 1.00 0.00 H new ATOM 0 HA SER A 16 -9.062 4.679 4.773 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.053 3.352 4.809 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.176 1.872 4.471 1.00 0.00 H new ATOM 0 HG SER A 16 -10.776 2.048 6.701 1.00 0.00 H new ATOM 236 N ASN A 17 -7.125 2.032 4.572 1.00 0.00 N ATOM 237 CA ASN A 17 -5.870 1.465 5.038 1.00 0.00 C ATOM 238 C ASN A 17 -5.302 0.568 3.951 1.00 0.00 C ATOM 239 O ASN A 17 -5.922 -0.428 3.569 1.00 0.00 O ATOM 240 CB ASN A 17 -6.085 0.665 6.330 1.00 0.00 C ATOM 241 CG ASN A 17 -4.782 0.223 6.975 1.00 0.00 C ATOM 242 OD1 ASN A 17 -3.966 -0.459 6.360 1.00 0.00 O ATOM 243 ND2 ASN A 17 -4.590 0.588 8.232 1.00 0.00 N ATOM 0 H ASN A 17 -7.584 1.485 3.843 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.168 2.270 5.255 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.647 1.273 7.039 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.692 -0.213 6.111 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -3.742 0.303 8.722 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -5.290 1.155 8.711 1.00 0.00 H new ATOM 250 N CYS A 18 -4.136 0.937 3.442 1.00 0.00 N ATOM 251 CA CYS A 18 -3.493 0.178 2.380 1.00 0.00 C ATOM 252 C CYS A 18 -3.038 -1.184 2.887 1.00 0.00 C ATOM 253 O CYS A 18 -3.346 -2.212 2.286 1.00 0.00 O ATOM 254 CB CYS A 18 -2.293 0.950 1.831 1.00 0.00 C ATOM 255 SG CYS A 18 -2.563 2.746 1.662 1.00 0.00 S ATOM 0 H CYS A 18 -3.615 1.759 3.748 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.221 0.028 1.582 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.439 0.784 2.487 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -2.029 0.541 0.855 1.00 0.00 H new ATOM 260 N ASN A 19 -2.307 -1.177 4.000 1.00 0.00 N ATOM 261 CA ASN A 19 -1.788 -2.399 4.613 1.00 0.00 C ATOM 262 C ASN A 19 -2.889 -3.444 4.782 1.00 0.00 C ATOM 263 O ASN A 19 -2.688 -4.616 4.466 1.00 0.00 O ATOM 264 CB ASN A 19 -1.160 -2.072 5.973 1.00 0.00 C ATOM 265 CG ASN A 19 -0.393 -3.232 6.604 1.00 0.00 C ATOM 266 OD1 ASN A 19 0.056 -3.131 7.745 1.00 0.00 O ATOM 267 ND2 ASN A 19 -0.234 -4.334 5.885 1.00 0.00 N ATOM 0 H ASN A 19 -2.058 -0.325 4.502 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.027 -2.815 3.953 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -0.483 -1.226 5.854 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -1.947 -1.757 6.658 1.00 0.00 H new ATOM 0 HD21 ASN A 19 0.272 -5.129 6.275 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -0.618 -4.387 4.942 1.00 0.00 H new ATOM 274 N ALA A 20 -4.044 -3.011 5.271 1.00 0.00 N ATOM 275 CA ALA A 20 -5.178 -3.905 5.480 1.00 0.00 C ATOM 276 C ALA A 20 -5.603 -4.580 4.178 1.00 0.00 C ATOM 277 O ALA A 20 -5.838 -5.789 4.140 1.00 0.00 O ATOM 278 CB ALA A 20 -6.347 -3.141 6.082 1.00 0.00 C ATOM 0 H ALA A 20 -4.221 -2.041 5.532 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.866 -4.684 6.175 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -7.186 -3.820 6.233 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.049 -2.715 7.040 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.645 -2.340 5.406 1.00 0.00 H new ATOM 284 N GLU A 21 -5.691 -3.799 3.107 1.00 0.00 N ATOM 285 CA GLU A 21 -6.077 -4.330 1.808 1.00 0.00 C ATOM 286 C GLU A 21 -4.987 -5.255 1.272 1.00 0.00 C ATOM 287 O GLU A 21 -5.275 -6.341 0.760 1.00 0.00 O ATOM 288 CB GLU A 21 -6.345 -3.187 0.824 1.00 0.00 C ATOM 289 CG GLU A 21 -6.982 -3.636 -0.483 1.00 0.00 C ATOM 290 CD GLU A 21 -7.344 -2.478 -1.392 1.00 0.00 C ATOM 291 OE1 GLU A 21 -7.076 -1.320 -1.024 1.00 0.00 O ATOM 292 OE2 GLU A 21 -7.913 -2.720 -2.475 1.00 0.00 O ATOM 0 H GLU A 21 -5.500 -2.797 3.114 1.00 0.00 H new ATOM 0 HA GLU A 21 -6.995 -4.907 1.923 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.996 -2.455 1.301 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -5.404 -2.682 0.604 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -6.295 -4.301 -1.006 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.880 -4.214 -0.264 1.00 0.00 H new ATOM 299 N CYS A 22 -3.737 -4.822 1.408 1.00 0.00 N ATOM 300 CA CYS A 22 -2.590 -5.598 0.956 1.00 0.00 C ATOM 301 C CYS A 22 -2.530 -6.947 1.673 1.00 0.00 C ATOM 302 O CYS A 22 -2.358 -7.990 1.040 1.00 0.00 O ATOM 303 CB CYS A 22 -1.294 -4.831 1.225 1.00 0.00 C ATOM 304 SG CYS A 22 -1.213 -3.158 0.503 1.00 0.00 S ATOM 0 H CYS A 22 -3.493 -3.927 1.833 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.701 -5.768 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.156 -4.750 2.303 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.459 -5.416 0.840 1.00 0.00 H new ATOM 309 N LYS A 23 -2.667 -6.914 2.996 1.00 0.00 N ATOM 310 CA LYS A 23 -2.621 -8.119 3.817 1.00 0.00 C ATOM 311 C LYS A 23 -3.687 -9.117 3.376 1.00 0.00 C ATOM 312 O LYS A 23 -3.395 -10.293 3.159 1.00 0.00 O ATOM 313 CB LYS A 23 -2.818 -7.756 5.292 1.00 0.00 C ATOM 314 CG LYS A 23 -2.535 -8.897 6.257 1.00 0.00 C ATOM 315 CD LYS A 23 -1.075 -9.323 6.202 1.00 0.00 C ATOM 316 CE LYS A 23 -0.767 -10.399 7.231 1.00 0.00 C ATOM 317 NZ LYS A 23 -0.953 -9.911 8.623 1.00 0.00 N ATOM 0 H LYS A 23 -2.812 -6.055 3.526 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.643 -8.584 3.691 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.168 -6.917 5.538 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.844 -7.418 5.438 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -2.787 -8.588 7.271 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.173 -9.747 6.015 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.841 -9.695 5.204 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.436 -8.458 6.377 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.414 -11.260 7.060 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.260 -10.741 7.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.499 -10.571 9.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.521 -8.970 8.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.969 -9.850 8.837 1.00 0.00 H new ATOM 331 N ARG A 24 -4.917 -8.632 3.232 1.00 0.00 N ATOM 332 CA ARG A 24 -6.035 -9.468 2.804 1.00 0.00 C ATOM 333 C ARG A 24 -5.759 -10.099 1.447 1.00 0.00 C ATOM 334 O ARG A 24 -5.928 -11.305 1.257 1.00 0.00 O ATOM 335 CB ARG A 24 -7.307 -8.634 2.701 1.00 0.00 C ATOM 336 CG ARG A 24 -7.900 -8.229 4.038 1.00 0.00 C ATOM 337 CD ARG A 24 -9.235 -7.530 3.849 1.00 0.00 C ATOM 338 NE ARG A 24 -9.086 -6.164 3.346 1.00 0.00 N ATOM 339 CZ ARG A 24 -10.069 -5.482 2.749 1.00 0.00 C ATOM 340 NH1 ARG A 24 -11.224 -6.079 2.474 1.00 0.00 N ATOM 341 NH2 ARG A 24 -9.894 -4.209 2.412 1.00 0.00 N ATOM 0 H ARG A 24 -5.166 -7.658 3.407 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.161 -10.255 3.548 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.091 -7.734 2.125 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.053 -9.199 2.142 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -8.032 -9.111 4.664 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -7.209 -7.568 4.561 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -9.847 -8.105 3.154 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.768 -7.508 4.800 1.00 0.00 H new ATOM 0 HE ARG A 24 -8.181 -5.706 3.457 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.362 -7.060 2.718 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.972 -5.557 2.019 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.006 -3.747 2.608 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.647 -3.694 1.957 1.00 0.00 H new ATOM 355 N ARG A 25 -5.350 -9.258 0.509 1.00 0.00 N ATOM 356 CA ARG A 25 -5.053 -9.687 -0.852 1.00 0.00 C ATOM 357 C ARG A 25 -3.951 -10.741 -0.899 1.00 0.00 C ATOM 358 O ARG A 25 -3.983 -11.644 -1.734 1.00 0.00 O ATOM 359 CB ARG A 25 -4.705 -8.482 -1.705 1.00 0.00 C ATOM 360 CG ARG A 25 -5.928 -7.927 -2.387 1.00 0.00 C ATOM 361 CD ARG A 25 -5.916 -6.423 -2.455 1.00 0.00 C ATOM 362 NE ARG A 25 -7.114 -5.931 -3.116 1.00 0.00 N ATOM 363 CZ ARG A 25 -8.343 -5.947 -2.585 1.00 0.00 C ATOM 364 NH1 ARG A 25 -8.548 -6.403 -1.357 1.00 0.00 N ATOM 365 NH2 ARG A 25 -9.371 -5.499 -3.290 1.00 0.00 N ATOM 0 H ARG A 25 -5.214 -8.260 0.668 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.946 -10.162 -1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.251 -7.711 -1.082 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -3.964 -8.764 -2.453 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.993 -8.333 -3.397 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.819 -8.257 -1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -5.853 -6.009 -1.449 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.031 -6.085 -2.995 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.010 -5.545 -4.054 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.764 -6.748 -0.803 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.490 -6.409 -0.966 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.225 -5.143 -4.235 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.308 -5.510 -2.888 1.00 0.00 H new ATOM 379 N GLY A 26 -2.990 -10.642 0.007 1.00 0.00 N ATOM 380 CA GLY A 26 -1.918 -11.617 0.047 1.00 0.00 C ATOM 381 C GLY A 26 -0.555 -11.014 -0.210 1.00 0.00 C ATOM 382 O GLY A 26 0.250 -11.578 -0.952 1.00 0.00 O ATOM 0 H GLY A 26 -2.932 -9.908 0.713 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.915 -12.104 1.022 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -2.112 -12.391 -0.695 1.00 0.00 H new ATOM 386 N TYR A 27 -0.287 -9.877 0.407 1.00 0.00 N ATOM 387 CA TYR A 27 0.994 -9.204 0.252 1.00 0.00 C ATOM 388 C TYR A 27 1.739 -9.188 1.579 1.00 0.00 C ATOM 389 O TYR A 27 1.136 -9.391 2.637 1.00 0.00 O ATOM 390 CB TYR A 27 0.810 -7.769 -0.253 1.00 0.00 C ATOM 391 CG TYR A 27 0.289 -7.669 -1.671 1.00 0.00 C ATOM 392 CD1 TYR A 27 -1.024 -8.001 -1.980 1.00 0.00 C ATOM 393 CD2 TYR A 27 1.115 -7.240 -2.700 1.00 0.00 C ATOM 394 CE1 TYR A 27 -1.498 -7.908 -3.274 1.00 0.00 C ATOM 395 CE2 TYR A 27 0.649 -7.144 -3.997 1.00 0.00 C ATOM 396 CZ TYR A 27 -0.658 -7.479 -4.278 1.00 0.00 C ATOM 397 OH TYR A 27 -1.129 -7.385 -5.568 1.00 0.00 O ATOM 0 H TYR A 27 -0.942 -9.397 1.024 1.00 0.00 H new ATOM 0 HA TYR A 27 1.575 -9.756 -0.487 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.121 -7.248 0.412 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.766 -7.250 -0.192 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -1.685 -8.337 -1.195 1.00 0.00 H new ATOM 0 HD2 TYR A 27 2.140 -6.977 -2.483 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -2.522 -8.170 -3.497 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.305 -6.808 -4.786 1.00 0.00 H new ATOM 0 HH TYR A 27 -2.088 -7.183 -5.552 1.00 0.00 H new ATOM 407 N LYS A 28 3.043 -8.938 1.516 1.00 0.00 N ATOM 408 CA LYS A 28 3.881 -8.881 2.712 1.00 0.00 C ATOM 409 C LYS A 28 3.326 -7.860 3.695 1.00 0.00 C ATOM 410 O LYS A 28 3.276 -8.097 4.905 1.00 0.00 O ATOM 411 CB LYS A 28 5.315 -8.502 2.340 1.00 0.00 C ATOM 412 CG LYS A 28 6.021 -9.532 1.475 1.00 0.00 C ATOM 413 CD LYS A 28 6.324 -10.798 2.254 1.00 0.00 C ATOM 414 CE LYS A 28 7.079 -11.802 1.402 1.00 0.00 C ATOM 415 NZ LYS A 28 7.517 -12.982 2.193 1.00 0.00 N ATOM 0 H LYS A 28 3.546 -8.771 0.645 1.00 0.00 H new ATOM 0 HA LYS A 28 3.881 -9.866 3.178 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.303 -7.547 1.814 1.00 0.00 H new ATOM 0 HB3 LYS A 28 5.890 -8.355 3.254 1.00 0.00 H new ATOM 0 HG2 LYS A 28 5.398 -9.774 0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.949 -9.110 1.089 1.00 0.00 H new ATOM 0 HD2 LYS A 28 6.913 -10.552 3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.393 -11.243 2.605 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.443 -12.132 0.580 1.00 0.00 H new ATOM 0 HE3 LYS A 28 7.950 -11.319 0.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.029 -13.644 1.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.144 -12.671 2.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 6.685 -13.458 2.596 1.00 0.00 H new ATOM 429 N GLY A 29 2.899 -6.730 3.161 1.00 0.00 N ATOM 430 CA GLY A 29 2.339 -5.687 3.981 1.00 0.00 C ATOM 431 C GLY A 29 2.024 -4.451 3.177 1.00 0.00 C ATOM 432 O GLY A 29 1.672 -4.542 2.002 1.00 0.00 O ATOM 0 H GLY A 29 2.932 -6.517 2.164 1.00 0.00 H new ATOM 0 HA2 GLY A 29 1.430 -6.050 4.460 1.00 0.00 H new ATOM 0 HA3 GLY A 29 3.040 -5.434 4.777 1.00 0.00 H new ATOM 436 N GLY A 30 2.164 -3.302 3.802 1.00 0.00 N ATOM 437 CA GLY A 30 1.897 -2.051 3.137 1.00 0.00 C ATOM 438 C GLY A 30 2.162 -0.886 4.056 1.00 0.00 C ATOM 439 O GLY A 30 1.852 -0.950 5.241 1.00 0.00 O ATOM 0 H GLY A 30 2.462 -3.211 4.773 1.00 0.00 H new ATOM 0 HA2 GLY A 30 2.521 -1.967 2.247 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.860 -2.027 2.802 1.00 0.00 H new ATOM 443 N HIS A 31 2.746 0.169 3.522 1.00 0.00 N ATOM 444 CA HIS A 31 3.061 1.348 4.320 1.00 0.00 C ATOM 445 C HIS A 31 2.938 2.601 3.474 1.00 0.00 C ATOM 446 O HIS A 31 3.594 3.609 3.744 1.00 0.00 O ATOM 447 CB HIS A 31 4.485 1.254 4.893 1.00 0.00 C ATOM 448 CG HIS A 31 5.556 1.079 3.849 1.00 0.00 C ATOM 449 ND1 HIS A 31 6.028 -0.152 3.450 1.00 0.00 N ATOM 450 CD2 HIS A 31 6.219 1.991 3.095 1.00 0.00 C ATOM 451 CE1 HIS A 31 6.932 0.010 2.501 1.00 0.00 C ATOM 452 NE2 HIS A 31 7.065 1.300 2.268 1.00 0.00 N ATOM 0 H HIS A 31 3.014 0.238 2.540 1.00 0.00 H new ATOM 0 HA HIS A 31 2.352 1.397 5.146 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.695 2.157 5.466 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.531 0.417 5.589 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.726 -1.050 3.829 1.00 0.00 H new ATOM 0 HD2 HIS A 31 6.102 3.064 3.139 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.471 -0.781 2.001 1.00 0.00 H new ATOM 461 N CYS A 32 2.109 2.522 2.439 1.00 0.00 N ATOM 462 CA CYS A 32 1.915 3.636 1.524 1.00 0.00 C ATOM 463 C CYS A 32 3.265 4.008 0.903 1.00 0.00 C ATOM 464 O CYS A 32 4.095 3.127 0.668 1.00 0.00 O ATOM 465 CB CYS A 32 1.287 4.830 2.256 1.00 0.00 C ATOM 466 SG CYS A 32 -0.242 4.419 3.164 1.00 0.00 S ATOM 0 H CYS A 32 1.559 1.693 2.214 1.00 0.00 H new ATOM 0 HA CYS A 32 1.228 3.347 0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.015 5.238 2.957 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.068 5.614 1.531 1.00 0.00 H new ATOM 542 N VAL A 38 1.234 8.859 -0.037 1.00 0.00 N ATOM 543 CA VAL A 38 0.320 9.211 -1.114 1.00 0.00 C ATOM 544 C VAL A 38 -0.291 7.970 -1.763 1.00 0.00 C ATOM 545 O VAL A 38 -1.508 7.804 -1.779 1.00 0.00 O ATOM 546 CB VAL A 38 1.018 10.057 -2.190 1.00 0.00 C ATOM 547 CG1 VAL A 38 0.045 10.458 -3.288 1.00 0.00 C ATOM 548 CG2 VAL A 38 1.664 11.287 -1.569 1.00 0.00 C ATOM 0 HA VAL A 38 -0.479 9.800 -0.663 1.00 0.00 H new ATOM 0 HB VAL A 38 1.801 9.448 -2.642 1.00 0.00 H new ATOM 0 HG11 VAL A 38 0.566 11.056 -4.036 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -0.362 9.563 -3.758 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -0.768 11.043 -2.858 1.00 0.00 H new ATOM 0 HG21 VAL A 38 2.153 11.873 -2.347 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.899 11.894 -1.084 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.403 10.976 -0.830 1.00 0.00 H new ATOM 558 N ASN A 39 0.556 7.109 -2.307 1.00 0.00 N ATOM 559 CA ASN A 39 0.089 5.898 -2.973 1.00 0.00 C ATOM 560 C ASN A 39 0.054 4.718 -2.011 1.00 0.00 C ATOM 561 O ASN A 39 0.949 4.558 -1.182 1.00 0.00 O ATOM 562 CB ASN A 39 0.990 5.542 -4.166 1.00 0.00 C ATOM 563 CG ASN A 39 1.154 6.676 -5.163 1.00 0.00 C ATOM 564 OD1 ASN A 39 1.656 7.750 -4.830 1.00 0.00 O ATOM 565 ND2 ASN A 39 0.749 6.438 -6.400 1.00 0.00 N ATOM 0 H ASN A 39 1.569 7.224 -2.301 1.00 0.00 H new ATOM 0 HA ASN A 39 -0.921 6.100 -3.330 1.00 0.00 H new ATOM 0 HB2 ASN A 39 1.973 5.251 -3.795 1.00 0.00 H new ATOM 0 HB3 ASN A 39 0.574 4.675 -4.679 1.00 0.00 H new ATOM 0 HD21 ASN A 39 0.848 7.157 -7.116 1.00 0.00 H new ATOM 0 HD22 ASN A 39 0.338 5.535 -6.637 1.00 0.00 H new ATOM 572 N CYS A 40 -0.968 3.883 -2.142 1.00 0.00 N ATOM 573 CA CYS A 40 -1.105 2.695 -1.312 1.00 0.00 C ATOM 574 C CYS A 40 -0.186 1.594 -1.826 1.00 0.00 C ATOM 575 O CYS A 40 -0.620 0.699 -2.552 1.00 0.00 O ATOM 576 CB CYS A 40 -2.548 2.200 -1.319 1.00 0.00 C ATOM 577 SG CYS A 40 -3.620 2.952 -0.056 1.00 0.00 S ATOM 0 H CYS A 40 -1.719 4.009 -2.821 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.827 2.954 -0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.978 2.393 -2.302 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.547 1.119 -1.178 1.00 0.00 H new ATOM 582 N TRP A 41 1.087 1.686 -1.479 1.00 0.00 N ATOM 583 CA TRP A 41 2.070 0.715 -1.928 1.00 0.00 C ATOM 584 C TRP A 41 2.054 -0.556 -1.087 1.00 0.00 C ATOM 585 O TRP A 41 2.379 -0.535 0.106 1.00 0.00 O ATOM 586 CB TRP A 41 3.470 1.334 -1.908 1.00 0.00 C ATOM 587 CG TRP A 41 3.668 2.369 -2.969 1.00 0.00 C ATOM 588 CD1 TRP A 41 3.940 3.693 -2.788 1.00 0.00 C ATOM 589 CD2 TRP A 41 3.589 2.164 -4.381 1.00 0.00 C ATOM 590 NE1 TRP A 41 4.048 4.321 -4.005 1.00 0.00 N ATOM 591 CE2 TRP A 41 3.834 3.403 -4.997 1.00 0.00 C ATOM 592 CE3 TRP A 41 3.341 1.052 -5.184 1.00 0.00 C ATOM 593 CZ2 TRP A 41 3.835 3.559 -6.380 1.00 0.00 C ATOM 594 CZ3 TRP A 41 3.341 1.208 -6.553 1.00 0.00 C ATOM 595 CH2 TRP A 41 3.586 2.453 -7.140 1.00 0.00 C ATOM 0 H TRP A 41 1.464 2.425 -0.886 1.00 0.00 H new ATOM 0 HA TRP A 41 1.805 0.436 -2.948 1.00 0.00 H new ATOM 0 HB2 TRP A 41 3.648 1.784 -0.931 1.00 0.00 H new ATOM 0 HB3 TRP A 41 4.212 0.545 -2.035 1.00 0.00 H new ATOM 0 HD1 TRP A 41 4.054 4.177 -1.829 1.00 0.00 H new ATOM 0 HE1 TRP A 41 4.254 5.310 -4.146 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.152 0.085 -4.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.026 4.520 -6.835 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.148 0.353 -7.184 1.00 0.00 H new ATOM 0 HH2 TRP A 41 3.578 2.541 -8.216 1.00 0.00 H new ATOM 606 N CYS A 42 1.708 -1.662 -1.730 1.00 0.00 N ATOM 607 CA CYS A 42 1.688 -2.958 -1.075 1.00 0.00 C ATOM 608 C CYS A 42 3.071 -3.576 -1.157 1.00 0.00 C ATOM 609 O CYS A 42 3.645 -3.664 -2.245 1.00 0.00 O ATOM 610 CB CYS A 42 0.686 -3.902 -1.743 1.00 0.00 C ATOM 611 SG CYS A 42 -1.061 -3.471 -1.494 1.00 0.00 S ATOM 0 H CYS A 42 1.436 -1.685 -2.713 1.00 0.00 H new ATOM 0 HA CYS A 42 1.390 -2.813 -0.037 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.890 -3.925 -2.814 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.853 -4.911 -1.365 1.00 0.00 H new ATOM 616 N GLU A 43 3.602 -4.014 -0.029 1.00 0.00 N ATOM 617 CA GLU A 43 4.913 -4.637 -0.014 1.00 0.00 C ATOM 618 C GLU A 43 4.825 -6.009 -0.669 1.00 0.00 C ATOM 619 O GLU A 43 4.079 -6.877 -0.214 1.00 0.00 O ATOM 620 CB GLU A 43 5.438 -4.731 1.419 1.00 0.00 C ATOM 621 CG GLU A 43 5.733 -3.368 2.028 1.00 0.00 C ATOM 622 CD GLU A 43 6.180 -3.439 3.473 1.00 0.00 C ATOM 623 OE1 GLU A 43 7.086 -4.237 3.781 1.00 0.00 O ATOM 624 OE2 GLU A 43 5.645 -2.668 4.302 1.00 0.00 O ATOM 0 H GLU A 43 3.149 -3.950 0.883 1.00 0.00 H new ATOM 0 HA GLU A 43 5.618 -4.029 -0.581 1.00 0.00 H new ATOM 0 HB2 GLU A 43 4.705 -5.249 2.037 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.346 -5.333 1.430 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.507 -2.875 1.440 1.00 0.00 H new ATOM 0 HG3 GLU A 43 4.839 -2.748 1.962 1.00 0.00 H new ATOM 631 N THR A 44 5.558 -6.183 -1.757 1.00 0.00 N ATOM 632 CA THR A 44 5.540 -7.431 -2.500 1.00 0.00 C ATOM 633 C THR A 44 6.564 -8.422 -1.960 1.00 0.00 C ATOM 634 O THR A 44 6.309 -9.644 -2.040 1.00 0.00 O ATOM 635 CB THR A 44 5.788 -7.176 -3.999 1.00 0.00 C ATOM 636 OG1 THR A 44 6.881 -6.262 -4.176 1.00 0.00 O ATOM 637 CG2 THR A 44 4.541 -6.609 -4.660 1.00 0.00 C ATOM 638 OXT THR A 44 7.616 -7.978 -1.456 1.00 0.00 O ATOM 0 H THR A 44 6.176 -5.471 -2.146 1.00 0.00 H new ATOM 0 HA THR A 44 4.550 -7.869 -2.375 1.00 0.00 H new ATOM 0 HB THR A 44 6.036 -8.128 -4.468 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.338 -6.458 -5.021 1.00 0.00 H new ATOM 0 HG21 THR A 44 4.737 -6.436 -5.718 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.719 -7.317 -4.554 1.00 0.00 H new ATOM 0 HG23 THR A 44 4.272 -5.667 -4.182 1.00 0.00 H new