USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 272 hydrogens (2 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 27 LYS NZ :NH3+ -134:sc= -0.141 (180deg=-2.95!) USER MOD Set 1.2: A 34 HIS : no HD1:sc= -1.08 K(o=-1.2,f=-4.4) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0616 X(o=-0.062,f=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 40:sc= 0.7 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.458 X(o=-0.46,f=-0.75) USER MOD Single : A 32 LYS NZ :NH3+ 135:sc= -0.0746 (180deg=-0.192) USER MOD Single : A 36 THR OG1 : rot 55:sc= 0.614 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.993 -2.016 -6.584 1.00 0.00 N ATOM 2 CA GLY A 1 -10.796 -2.825 -6.865 1.00 0.00 C ATOM 3 C GLY A 1 -9.804 -2.745 -5.704 1.00 0.00 C ATOM 4 O GLY A 1 -9.928 -3.484 -4.724 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.654 -2.084 -7.384 1.00 0.00 H new ATOM 0 H2 GLY A 1 -12.456 -2.369 -5.722 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.716 -1.023 -6.447 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.084 -3.863 -7.033 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.321 -2.474 -7.781 1.00 0.00 H new ATOM 9 N VAL A 2 -8.823 -1.847 -5.826 1.00 0.00 N ATOM 10 CA VAL A 2 -7.806 -1.648 -4.762 1.00 0.00 C ATOM 11 C VAL A 2 -7.987 -0.255 -4.118 1.00 0.00 C ATOM 12 O VAL A 2 -7.151 0.640 -4.265 1.00 0.00 O ATOM 13 CB VAL A 2 -6.375 -1.848 -5.337 1.00 0.00 C ATOM 14 CG1 VAL A 2 -6.099 -3.324 -5.680 1.00 0.00 C ATOM 15 CG2 VAL A 2 -6.020 -0.991 -6.570 1.00 0.00 C ATOM 0 H VAL A 2 -8.702 -1.245 -6.640 1.00 0.00 H new ATOM 0 HA VAL A 2 -7.944 -2.394 -3.980 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.737 -1.505 -4.522 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -5.089 -3.422 -6.079 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.194 -3.931 -4.779 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.818 -3.665 -6.425 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.000 -1.212 -6.885 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -6.709 -1.220 -7.383 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -6.100 0.065 -6.314 1.00 0.00 H new ATOM 25 N GLU A 3 -9.142 -0.042 -3.483 1.00 0.00 N ATOM 26 CA GLU A 3 -9.408 1.286 -2.860 1.00 0.00 C ATOM 27 C GLU A 3 -10.191 1.135 -1.552 1.00 0.00 C ATOM 28 O GLU A 3 -11.383 1.459 -1.529 1.00 0.00 O ATOM 29 CB GLU A 3 -10.139 2.231 -3.850 1.00 0.00 C ATOM 30 CG GLU A 3 -9.310 2.666 -5.070 1.00 0.00 C ATOM 31 CD GLU A 3 -10.057 3.683 -5.929 1.00 0.00 C ATOM 32 OE1 GLU A 3 -10.780 3.369 -6.873 1.00 0.00 O ATOM 33 OE2 GLU A 3 -9.823 4.971 -5.524 1.00 0.00 O ATOM 0 H GLU A 3 -9.888 -0.730 -3.380 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.447 1.741 -2.618 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -11.042 1.734 -4.203 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -10.457 3.123 -3.309 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -8.367 3.097 -4.734 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -9.064 1.792 -5.673 1.00 0.00 H new ATOM 41 N ILE A 4 -9.591 0.591 -0.491 1.00 0.00 N ATOM 42 CA ILE A 4 -10.373 0.423 0.775 1.00 0.00 C ATOM 43 C ILE A 4 -9.989 1.441 1.878 1.00 0.00 C ATOM 44 O ILE A 4 -10.566 1.424 2.967 1.00 0.00 O ATOM 45 CB ILE A 4 -10.345 -1.067 1.244 1.00 0.00 C ATOM 46 CG1 ILE A 4 -10.636 -2.100 0.121 1.00 0.00 C ATOM 47 CG2 ILE A 4 -11.324 -1.351 2.404 1.00 0.00 C ATOM 48 CD1 ILE A 4 -12.017 -2.006 -0.544 1.00 0.00 C ATOM 0 H ILE A 4 -8.623 0.270 -0.460 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.412 0.666 0.555 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.315 -1.196 1.578 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -9.875 -1.990 -0.652 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -10.524 -3.101 0.538 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.259 -2.402 2.686 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.064 -0.729 3.260 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.341 -1.123 2.086 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.105 -2.776 -1.311 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.793 -2.152 0.207 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.135 -1.024 -1.001 1.00 0.00 H new ATOM 60 N ASN A 5 -9.041 2.342 1.616 1.00 0.00 N ATOM 61 CA ASN A 5 -8.577 3.286 2.649 1.00 0.00 C ATOM 62 C ASN A 5 -7.855 4.508 2.037 1.00 0.00 C ATOM 63 O ASN A 5 -7.521 4.552 0.850 1.00 0.00 O ATOM 64 CB ASN A 5 -7.628 2.478 3.576 1.00 0.00 C ATOM 65 CG ASN A 5 -7.737 2.896 5.048 1.00 0.00 C ATOM 66 OD1 ASN A 5 -8.645 2.474 5.761 1.00 0.00 O ATOM 67 ND2 ASN A 5 -6.825 3.723 5.530 1.00 0.00 N ATOM 0 H ASN A 5 -8.581 2.443 0.711 1.00 0.00 H new ATOM 0 HA ASN A 5 -9.422 3.696 3.202 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.858 1.416 3.487 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.600 2.611 3.240 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.869 4.019 6.505 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -6.077 4.065 4.927 1.00 0.00 H new ATOM 74 N VAL A 6 -7.625 5.511 2.887 1.00 0.00 N ATOM 75 CA VAL A 6 -6.895 6.736 2.499 1.00 0.00 C ATOM 76 C VAL A 6 -5.748 6.873 3.528 1.00 0.00 C ATOM 77 O VAL A 6 -5.993 6.908 4.736 1.00 0.00 O ATOM 78 CB VAL A 6 -7.852 7.958 2.422 1.00 0.00 C ATOM 79 CG1 VAL A 6 -8.543 8.336 3.747 1.00 0.00 C ATOM 80 CG2 VAL A 6 -7.134 9.190 1.850 1.00 0.00 C ATOM 0 H VAL A 6 -7.934 5.505 3.859 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.474 6.683 1.495 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.646 7.632 1.750 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.188 9.200 3.587 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.142 7.495 4.098 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -7.788 8.581 4.494 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.829 10.029 1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.290 9.449 2.490 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.773 8.967 0.846 1.00 0.00 H new ATOM 90 N LYS A 7 -4.504 6.928 3.028 1.00 0.00 N ATOM 91 CA LYS A 7 -3.269 7.020 3.855 1.00 0.00 C ATOM 92 C LYS A 7 -3.169 5.839 4.853 1.00 0.00 C ATOM 93 O LYS A 7 -3.807 5.839 5.908 1.00 0.00 O ATOM 94 CB LYS A 7 -3.038 8.412 4.499 1.00 0.00 C ATOM 95 CG LYS A 7 -4.076 8.969 5.490 1.00 0.00 C ATOM 96 CD LYS A 7 -3.605 10.285 6.124 1.00 0.00 C ATOM 97 CE LYS A 7 -4.644 10.846 7.103 1.00 0.00 C ATOM 98 NZ LYS A 7 -4.173 12.106 7.697 1.00 0.00 N ATOM 0 H LYS A 7 -4.314 6.910 2.026 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.429 6.920 3.168 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.079 8.378 5.015 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.939 9.135 3.689 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.022 9.132 4.973 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.263 8.234 6.273 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.663 10.120 6.648 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.410 11.017 5.341 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -5.587 11.014 6.583 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.839 10.118 7.890 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.891 12.469 8.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.285 11.937 8.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.010 12.805 6.944 1.00 0.00 H new ATOM 111 N CYS A 8 -2.385 4.809 4.500 1.00 0.00 N ATOM 112 CA CYS A 8 -2.239 3.635 5.375 1.00 0.00 C ATOM 113 C CYS A 8 -0.879 3.016 5.104 1.00 0.00 C ATOM 114 O CYS A 8 -0.652 2.380 4.071 1.00 0.00 O ATOM 115 CB CYS A 8 -3.313 2.565 5.140 1.00 0.00 C ATOM 116 SG CYS A 8 -2.928 1.119 6.166 1.00 0.00 S ATOM 0 H CYS A 8 -1.851 4.764 3.632 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.346 3.976 6.405 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.298 2.957 5.393 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.343 2.284 4.087 1.00 0.00 H new ATOM 121 N SER A 9 0.019 3.210 6.065 1.00 0.00 N ATOM 122 CA SER A 9 1.359 2.620 5.963 1.00 0.00 C ATOM 123 C SER A 9 1.374 1.279 6.731 1.00 0.00 C ATOM 124 O SER A 9 2.074 1.117 7.733 1.00 0.00 O ATOM 125 CB SER A 9 2.393 3.660 6.427 1.00 0.00 C ATOM 126 OG SER A 9 2.417 3.811 7.842 1.00 0.00 O ATOM 0 H SER A 9 -0.146 3.759 6.909 1.00 0.00 H new ATOM 0 HA SER A 9 1.632 2.371 4.937 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.383 3.364 6.080 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.168 4.622 5.966 1.00 0.00 H new ATOM 0 HG SER A 9 2.321 2.933 8.266 1.00 0.00 H new ATOM 132 N GLY A 10 0.552 0.318 6.266 1.00 0.00 N ATOM 133 CA GLY A 10 0.541 -1.023 6.841 1.00 0.00 C ATOM 134 C GLY A 10 1.389 -1.723 5.790 1.00 0.00 C ATOM 135 O GLY A 10 0.876 -2.282 4.818 1.00 0.00 O ATOM 0 H GLY A 10 -0.106 0.453 5.498 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.984 -1.061 7.836 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.462 -1.441 6.923 1.00 0.00 H new ATOM 139 N SER A 11 2.704 -1.563 5.970 1.00 0.00 N ATOM 140 CA SER A 11 3.706 -2.089 5.030 1.00 0.00 C ATOM 141 C SER A 11 3.516 -3.612 4.888 1.00 0.00 C ATOM 142 O SER A 11 2.722 -3.839 4.006 1.00 0.00 O ATOM 143 CB SER A 11 5.067 -1.546 5.492 1.00 0.00 C ATOM 144 OG SER A 11 5.175 -0.162 5.185 1.00 0.00 O ATOM 0 H SER A 11 3.105 -1.068 6.767 1.00 0.00 H new ATOM 0 HA SER A 11 3.607 -1.752 3.998 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.182 -1.698 6.565 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.871 -2.098 5.005 1.00 0.00 H new ATOM 0 HG SER A 11 6.046 0.173 5.486 1.00 0.00 H new ATOM 150 N PRO A 12 4.052 -4.671 5.540 1.00 0.00 N ATOM 151 CA PRO A 12 3.633 -6.072 5.257 1.00 0.00 C ATOM 152 C PRO A 12 2.112 -6.251 5.489 1.00 0.00 C ATOM 153 O PRO A 12 1.569 -6.526 6.558 1.00 0.00 O ATOM 154 CB PRO A 12 4.608 -6.914 6.087 1.00 0.00 C ATOM 155 CG PRO A 12 5.451 -5.917 6.883 1.00 0.00 C ATOM 156 CD PRO A 12 5.428 -4.683 5.988 1.00 0.00 C ATOM 0 HA PRO A 12 3.709 -6.397 4.219 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.071 -7.590 6.752 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.236 -7.531 5.444 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.023 -5.715 7.865 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.465 -6.282 7.047 1.00 0.00 H new ATOM 0 HD2 PRO A 12 5.689 -3.776 6.534 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.128 -4.767 5.157 1.00 0.00 H new ATOM 164 N GLN A 13 1.515 -5.995 4.332 1.00 0.00 N ATOM 165 CA GLN A 13 0.094 -5.868 4.050 1.00 0.00 C ATOM 166 C GLN A 13 0.085 -5.355 2.615 1.00 0.00 C ATOM 167 O GLN A 13 -0.223 -6.083 1.672 1.00 0.00 O ATOM 168 CB GLN A 13 -0.681 -4.848 4.944 1.00 0.00 C ATOM 169 CG GLN A 13 -1.569 -5.584 5.947 1.00 0.00 C ATOM 170 CD GLN A 13 -2.518 -4.639 6.685 1.00 0.00 C ATOM 171 OE1 GLN A 13 -2.097 -3.769 7.447 1.00 0.00 O ATOM 172 NE2 GLN A 13 -3.815 -4.792 6.475 1.00 0.00 N ATOM 0 H GLN A 13 2.069 -5.858 3.487 1.00 0.00 H new ATOM 0 HA GLN A 13 -0.407 -6.818 4.235 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.026 -4.210 5.474 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.291 -4.197 4.318 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -2.150 -6.344 5.425 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.942 -6.104 6.671 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.147 -5.518 5.840 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -4.483 -4.184 6.948 1.00 0.00 H new ATOM 181 N CYS A 14 0.553 -4.123 2.440 1.00 0.00 N ATOM 182 CA CYS A 14 0.675 -3.574 1.117 1.00 0.00 C ATOM 183 C CYS A 14 2.117 -3.798 0.715 1.00 0.00 C ATOM 184 O CYS A 14 2.355 -4.462 -0.294 1.00 0.00 O ATOM 185 CB CYS A 14 0.502 -2.069 1.001 1.00 0.00 C ATOM 186 SG CYS A 14 1.163 -0.932 2.179 1.00 0.00 S ATOM 0 H CYS A 14 0.847 -3.502 3.194 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.103 -4.050 0.520 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.912 -1.784 0.032 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.571 -1.883 0.960 1.00 0.00 H new ATOM 191 N LEU A 15 3.049 -3.255 1.512 1.00 0.00 N ATOM 192 CA LEU A 15 4.458 -3.370 1.211 1.00 0.00 C ATOM 193 C LEU A 15 4.914 -4.826 1.015 1.00 0.00 C ATOM 194 O LEU A 15 5.999 -4.977 0.468 1.00 0.00 O ATOM 195 CB LEU A 15 5.361 -2.700 2.281 1.00 0.00 C ATOM 196 CG LEU A 15 6.854 -2.501 1.926 1.00 0.00 C ATOM 197 CD1 LEU A 15 7.048 -1.726 0.626 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.632 -1.790 3.041 1.00 0.00 C ATOM 0 H LEU A 15 2.839 -2.736 2.365 1.00 0.00 H new ATOM 0 HA LEU A 15 4.576 -2.837 0.268 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.937 -1.724 2.517 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.307 -3.299 3.190 1.00 0.00 H new ATOM 0 HG LEU A 15 7.249 -3.509 1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.113 -1.615 0.424 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.578 -2.268 -0.194 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.591 -0.741 0.718 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.674 -1.675 2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.195 -0.807 3.220 1.00 0.00 H new ATOM 0 HD23 LEU A 15 7.580 -2.382 3.955 1.00 0.00 H new ATOM 210 N LYS A 16 4.200 -5.895 1.444 1.00 0.00 N ATOM 211 CA LYS A 16 4.664 -7.258 1.062 1.00 0.00 C ATOM 212 C LYS A 16 4.662 -7.303 -0.515 1.00 0.00 C ATOM 213 O LYS A 16 5.754 -7.139 -1.066 1.00 0.00 O ATOM 214 CB LYS A 16 3.883 -8.319 1.863 1.00 0.00 C ATOM 215 CG LYS A 16 4.332 -9.758 1.562 1.00 0.00 C ATOM 216 CD LYS A 16 3.534 -10.782 2.380 1.00 0.00 C ATOM 217 CE LYS A 16 3.982 -12.218 2.080 1.00 0.00 C ATOM 218 NZ LYS A 16 3.202 -13.182 2.875 1.00 0.00 N ATOM 0 H LYS A 16 3.357 -5.855 2.016 1.00 0.00 H new ATOM 0 HA LYS A 16 5.688 -7.506 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.005 -8.123 2.928 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.820 -8.223 1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.207 -9.964 0.499 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.394 -9.862 1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.659 -10.576 3.443 1.00 0.00 H new ATOM 0 HD3 LYS A 16 2.472 -10.678 2.158 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.857 -12.429 1.018 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.043 -12.328 2.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.520 -14.148 2.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.342 -12.991 3.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.193 -13.089 2.641 1.00 0.00 H new ATOM 231 N PRO A 17 3.584 -7.393 -1.328 1.00 0.00 N ATOM 232 CA PRO A 17 3.737 -7.295 -2.805 1.00 0.00 C ATOM 233 C PRO A 17 4.280 -5.928 -3.335 1.00 0.00 C ATOM 234 O PRO A 17 4.796 -5.873 -4.452 1.00 0.00 O ATOM 235 CB PRO A 17 2.331 -7.627 -3.309 1.00 0.00 C ATOM 236 CG PRO A 17 1.836 -8.613 -2.256 1.00 0.00 C ATOM 237 CD PRO A 17 2.307 -8.002 -0.936 1.00 0.00 C ATOM 0 HA PRO A 17 4.508 -7.971 -3.175 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.699 -6.741 -3.366 1.00 0.00 H new ATOM 0 HB3 PRO A 17 2.349 -8.070 -4.305 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.751 -8.718 -2.284 1.00 0.00 H new ATOM 0 HG3 PRO A 17 2.256 -9.607 -2.409 1.00 0.00 H new ATOM 0 HD2 PRO A 17 1.602 -7.264 -0.552 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.434 -8.755 -0.159 1.00 0.00 H new ATOM 245 N CYS A 18 4.186 -4.841 -2.543 1.00 0.00 N ATOM 246 CA CYS A 18 4.731 -3.517 -2.918 1.00 0.00 C ATOM 247 C CYS A 18 6.216 -3.347 -2.511 1.00 0.00 C ATOM 248 O CYS A 18 6.711 -2.234 -2.698 1.00 0.00 O ATOM 249 CB CYS A 18 3.855 -2.378 -2.317 1.00 0.00 C ATOM 250 SG CYS A 18 4.804 -1.077 -1.461 1.00 0.00 S ATOM 0 H CYS A 18 3.733 -4.854 -1.629 1.00 0.00 H new ATOM 0 HA CYS A 18 4.697 -3.452 -4.006 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.274 -1.921 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.143 -2.814 -1.616 1.00 0.00 H new ATOM 255 N LYS A 19 6.969 -4.352 -1.990 1.00 0.00 N ATOM 256 CA LYS A 19 8.425 -4.131 -1.685 1.00 0.00 C ATOM 257 C LYS A 19 9.269 -4.302 -2.985 1.00 0.00 C ATOM 258 O LYS A 19 10.225 -5.064 -3.137 1.00 0.00 O ATOM 259 CB LYS A 19 8.974 -4.905 -0.463 1.00 0.00 C ATOM 260 CG LYS A 19 8.671 -6.400 -0.298 1.00 0.00 C ATOM 261 CD LYS A 19 9.418 -7.039 0.884 1.00 0.00 C ATOM 262 CE LYS A 19 8.871 -6.572 2.244 1.00 0.00 C ATOM 263 NZ LYS A 19 9.576 -7.244 3.349 1.00 0.00 N ATOM 0 H LYS A 19 6.620 -5.287 -1.777 1.00 0.00 H new ATOM 0 HA LYS A 19 8.523 -3.099 -1.349 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.058 -4.794 -0.470 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.608 -4.400 0.431 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.598 -6.534 -0.158 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.940 -6.923 -1.216 1.00 0.00 H new ATOM 0 HD2 LYS A 19 9.339 -8.124 0.817 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.478 -6.792 0.817 1.00 0.00 H new ATOM 0 HE2 LYS A 19 8.986 -5.492 2.336 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.804 -6.785 2.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.191 -6.915 4.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.445 -8.273 3.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.590 -7.020 3.301 1.00 0.00 H new ATOM 276 N ASP A 20 8.807 -3.445 -3.880 1.00 0.00 N ATOM 277 CA ASP A 20 9.246 -3.226 -5.260 1.00 0.00 C ATOM 278 C ASP A 20 9.053 -1.710 -5.600 1.00 0.00 C ATOM 279 O ASP A 20 9.832 -1.165 -6.383 1.00 0.00 O ATOM 280 CB ASP A 20 8.365 -4.099 -6.183 1.00 0.00 C ATOM 281 CG ASP A 20 8.778 -5.573 -6.189 1.00 0.00 C ATOM 282 OD1 ASP A 20 9.725 -6.008 -6.842 1.00 0.00 O ATOM 283 OD2 ASP A 20 7.973 -6.337 -5.384 1.00 0.00 O ATOM 0 H ASP A 20 8.038 -2.820 -3.640 1.00 0.00 H new ATOM 0 HA ASP A 20 10.294 -3.494 -5.395 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.326 -4.020 -5.864 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.417 -3.709 -7.200 1.00 0.00 H new ATOM 289 N ALA A 21 8.028 -1.029 -5.034 1.00 0.00 N ATOM 290 CA ALA A 21 7.761 0.398 -5.270 1.00 0.00 C ATOM 291 C ALA A 21 8.413 1.239 -4.142 1.00 0.00 C ATOM 292 O ALA A 21 9.586 1.594 -4.278 1.00 0.00 O ATOM 293 CB ALA A 21 6.239 0.541 -5.412 1.00 0.00 C ATOM 0 H ALA A 21 7.361 -1.464 -4.396 1.00 0.00 H new ATOM 0 HA ALA A 21 8.209 0.783 -6.186 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.987 1.586 -5.589 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.894 -0.063 -6.251 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.755 0.201 -4.497 1.00 0.00 H new ATOM 299 N GLY A 22 7.694 1.579 -3.059 1.00 0.00 N ATOM 300 CA GLY A 22 8.269 2.378 -1.962 1.00 0.00 C ATOM 301 C GLY A 22 7.875 1.843 -0.583 1.00 0.00 C ATOM 302 O GLY A 22 8.483 0.919 -0.044 1.00 0.00 O ATOM 0 H GLY A 22 6.719 1.315 -2.919 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.355 2.383 -2.050 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.937 3.412 -2.056 1.00 0.00 H new ATOM 306 N MET A 23 6.852 2.494 -0.028 1.00 0.00 N ATOM 307 CA MET A 23 6.301 2.188 1.307 1.00 0.00 C ATOM 308 C MET A 23 4.800 2.494 1.233 1.00 0.00 C ATOM 309 O MET A 23 3.993 1.563 1.274 1.00 0.00 O ATOM 310 CB MET A 23 7.005 2.966 2.444 1.00 0.00 C ATOM 311 CG MET A 23 8.434 2.500 2.739 1.00 0.00 C ATOM 312 SD MET A 23 9.069 3.400 4.166 1.00 0.00 S ATOM 313 CE MET A 23 10.707 2.660 4.296 1.00 0.00 C ATOM 0 H MET A 23 6.370 3.262 -0.495 1.00 0.00 H new ATOM 0 HA MET A 23 6.474 1.141 1.557 1.00 0.00 H new ATOM 0 HB2 MET A 23 7.027 4.024 2.184 1.00 0.00 H new ATOM 0 HB3 MET A 23 6.411 2.874 3.353 1.00 0.00 H new ATOM 0 HG2 MET A 23 8.446 1.428 2.935 1.00 0.00 H new ATOM 0 HG3 MET A 23 9.072 2.673 1.872 1.00 0.00 H new ATOM 0 HE1 MET A 23 11.242 3.105 5.135 1.00 0.00 H new ATOM 0 HE2 MET A 23 10.609 1.586 4.456 1.00 0.00 H new ATOM 0 HE3 MET A 23 11.262 2.840 3.375 1.00 0.00 H new ATOM 323 N ARG A 24 4.415 3.775 1.129 1.00 0.00 N ATOM 324 CA ARG A 24 2.989 4.118 1.016 1.00 0.00 C ATOM 325 C ARG A 24 2.717 5.461 0.257 1.00 0.00 C ATOM 326 O ARG A 24 3.527 6.154 -0.358 1.00 0.00 O ATOM 327 CB ARG A 24 2.369 4.069 2.453 1.00 0.00 C ATOM 328 CG ARG A 24 2.264 5.398 3.235 1.00 0.00 C ATOM 329 CD ARG A 24 0.803 5.888 3.375 1.00 0.00 C ATOM 330 NE ARG A 24 0.689 6.981 4.362 1.00 0.00 N ATOM 331 CZ ARG A 24 0.904 8.272 4.073 1.00 0.00 C ATOM 332 NH1 ARG A 24 1.249 8.696 2.864 1.00 0.00 N ATOM 333 NH2 ARG A 24 0.769 9.164 5.036 1.00 0.00 N ATOM 0 H ARG A 24 5.052 4.572 1.121 1.00 0.00 H new ATOM 0 HA ARG A 24 2.493 3.382 0.383 1.00 0.00 H new ATOM 0 HB2 ARG A 24 1.367 3.647 2.372 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.960 3.374 3.050 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.697 5.268 4.227 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.853 6.162 2.728 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.439 6.232 2.407 1.00 0.00 H new ATOM 0 HD3 ARG A 24 0.167 5.056 3.677 1.00 0.00 H new ATOM 0 HE ARG A 24 0.432 6.739 5.319 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.362 8.027 2.102 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.401 9.691 2.696 1.00 0.00 H new ATOM 0 HH21 ARG A 24 0.506 8.865 5.975 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.927 10.153 4.841 1.00 0.00 H new ATOM 346 N PHE A 25 1.427 5.692 0.298 1.00 0.00 N ATOM 347 CA PHE A 25 0.693 6.889 -0.162 1.00 0.00 C ATOM 348 C PHE A 25 -0.782 6.678 0.311 1.00 0.00 C ATOM 349 O PHE A 25 -1.404 7.608 0.828 1.00 0.00 O ATOM 350 CB PHE A 25 0.713 7.099 -1.667 1.00 0.00 C ATOM 351 CG PHE A 25 0.250 8.485 -2.112 1.00 0.00 C ATOM 352 CD1 PHE A 25 1.083 9.572 -1.971 1.00 0.00 C ATOM 353 CD2 PHE A 25 -0.994 8.652 -2.677 1.00 0.00 C ATOM 354 CE1 PHE A 25 0.673 10.816 -2.382 1.00 0.00 C ATOM 355 CE2 PHE A 25 -1.404 9.895 -3.088 1.00 0.00 C ATOM 356 CZ PHE A 25 -0.571 10.977 -2.941 1.00 0.00 C ATOM 0 H PHE A 25 0.790 4.996 0.686 1.00 0.00 H new ATOM 0 HA PHE A 25 1.170 7.777 0.252 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.726 6.932 -2.032 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.077 6.348 -2.136 1.00 0.00 H new ATOM 0 HD1 PHE A 25 2.063 9.446 -1.535 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -1.649 7.802 -2.797 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.328 11.667 -2.266 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.382 10.023 -3.527 1.00 0.00 H new ATOM 0 HZ PHE A 25 -0.894 11.955 -3.265 1.00 0.00 H new ATOM 366 N GLY A 26 -1.327 5.457 0.133 1.00 0.00 N ATOM 367 CA GLY A 26 -2.681 5.128 0.585 1.00 0.00 C ATOM 368 C GLY A 26 -2.982 3.622 0.507 1.00 0.00 C ATOM 369 O GLY A 26 -2.452 2.901 -0.344 1.00 0.00 O ATOM 0 H GLY A 26 -0.842 4.684 -0.323 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.809 5.467 1.613 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.405 5.671 -0.023 1.00 0.00 H new ATOM 373 N LYS A 27 -3.851 3.198 1.438 1.00 0.00 N ATOM 374 CA LYS A 27 -4.400 1.818 1.547 1.00 0.00 C ATOM 375 C LYS A 27 -3.413 0.622 1.735 1.00 0.00 C ATOM 376 O LYS A 27 -2.277 0.651 1.263 1.00 0.00 O ATOM 377 CB LYS A 27 -5.466 1.679 0.453 1.00 0.00 C ATOM 378 CG LYS A 27 -5.061 1.497 -1.012 1.00 0.00 C ATOM 379 CD LYS A 27 -4.033 0.404 -1.348 1.00 0.00 C ATOM 380 CE LYS A 27 -4.124 0.019 -2.838 1.00 0.00 C ATOM 381 NZ LYS A 27 -3.190 0.726 -3.710 1.00 0.00 N ATOM 0 H LYS A 27 -4.209 3.819 2.164 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.852 1.714 2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.092 0.828 0.721 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.096 2.567 0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.965 1.292 -1.585 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -4.666 2.448 -1.369 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -3.028 0.758 -1.118 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.211 -0.474 -0.728 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.949 -1.053 -2.934 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -5.139 0.208 -3.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.692 1.062 -4.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.787 1.538 -3.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.425 0.081 -3.995 1.00 0.00 H new ATOM 394 N CYS A 28 -3.833 -0.403 2.510 1.00 0.00 N ATOM 395 CA CYS A 28 -2.973 -1.581 2.817 1.00 0.00 C ATOM 396 C CYS A 28 -3.665 -2.991 2.817 1.00 0.00 C ATOM 397 O CYS A 28 -4.473 -3.296 3.695 1.00 0.00 O ATOM 398 CB CYS A 28 -2.316 -1.253 4.173 1.00 0.00 C ATOM 399 SG CYS A 28 -3.556 -0.593 5.325 1.00 0.00 S ATOM 0 H CYS A 28 -4.759 -0.444 2.936 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.259 -1.708 2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.861 -2.151 4.592 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.516 -0.526 4.032 1.00 0.00 H new ATOM 404 N MET A 29 -3.281 -3.869 1.865 1.00 0.00 N ATOM 405 CA MET A 29 -3.768 -5.280 1.714 1.00 0.00 C ATOM 406 C MET A 29 -5.274 -5.498 1.431 1.00 0.00 C ATOM 407 O MET A 29 -6.148 -5.119 2.207 1.00 0.00 O ATOM 408 CB MET A 29 -3.276 -6.220 2.816 1.00 0.00 C ATOM 409 CG MET A 29 -2.618 -7.453 2.179 1.00 0.00 C ATOM 410 SD MET A 29 -3.774 -8.837 2.095 1.00 0.00 S ATOM 411 CE MET A 29 -3.692 -9.446 3.790 1.00 0.00 C ATOM 0 H MET A 29 -2.599 -3.617 1.149 1.00 0.00 H new ATOM 0 HA MET A 29 -3.287 -5.553 0.775 1.00 0.00 H new ATOM 0 HB2 MET A 29 -2.562 -5.704 3.458 1.00 0.00 H new ATOM 0 HB3 MET A 29 -4.110 -6.525 3.448 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.269 -7.205 1.176 1.00 0.00 H new ATOM 0 HG3 MET A 29 -1.742 -7.742 2.759 1.00 0.00 H new ATOM 0 HE1 MET A 29 -4.354 -10.305 3.900 1.00 0.00 H new ATOM 0 HE2 MET A 29 -2.669 -9.744 4.020 1.00 0.00 H new ATOM 0 HE3 MET A 29 -4.003 -8.658 4.475 1.00 0.00 H new ATOM 421 N ASN A 30 -5.494 -6.247 0.333 1.00 0.00 N ATOM 422 CA ASN A 30 -6.816 -6.391 -0.373 1.00 0.00 C ATOM 423 C ASN A 30 -6.486 -5.441 -1.562 1.00 0.00 C ATOM 424 O ASN A 30 -6.439 -5.794 -2.741 1.00 0.00 O ATOM 425 CB ASN A 30 -8.199 -5.950 0.204 1.00 0.00 C ATOM 426 CG ASN A 30 -8.580 -6.550 1.562 1.00 0.00 C ATOM 427 OD1 ASN A 30 -8.002 -7.526 2.040 1.00 0.00 O ATOM 428 ND2 ASN A 30 -9.585 -5.974 2.200 1.00 0.00 N ATOM 0 H ASN A 30 -4.751 -6.787 -0.111 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.036 -7.455 -0.454 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.203 -4.864 0.294 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.972 -6.213 -0.518 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -9.892 -6.338 3.102 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.053 -5.166 1.790 1.00 0.00 H new ATOM 435 N ARG A 31 -6.246 -4.204 -1.112 1.00 0.00 N ATOM 436 CA ARG A 31 -5.750 -3.087 -1.848 1.00 0.00 C ATOM 437 C ARG A 31 -4.284 -3.030 -1.361 1.00 0.00 C ATOM 438 O ARG A 31 -4.025 -2.591 -0.249 1.00 0.00 O ATOM 439 CB ARG A 31 -6.651 -1.903 -1.427 1.00 0.00 C ATOM 440 CG ARG A 31 -6.649 -1.386 0.042 1.00 0.00 C ATOM 441 CD ARG A 31 -7.008 -2.330 1.186 1.00 0.00 C ATOM 442 NE ARG A 31 -6.987 -1.590 2.466 1.00 0.00 N ATOM 443 CZ ARG A 31 -7.502 -2.067 3.605 1.00 0.00 C ATOM 444 NH1 ARG A 31 -8.093 -3.252 3.688 1.00 0.00 N ATOM 445 NH2 ARG A 31 -7.421 -1.325 4.693 1.00 0.00 N ATOM 0 H ARG A 31 -6.416 -3.962 -0.136 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.768 -3.106 -2.938 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.390 -1.058 -2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.677 -2.179 -1.669 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -5.652 -0.995 0.246 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.338 -0.543 0.089 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.996 -2.760 1.019 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -6.301 -3.159 1.222 1.00 0.00 H new ATOM 0 HE ARG A 31 -6.556 -0.665 2.481 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -8.170 -3.843 2.860 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.471 -3.572 4.580 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.973 -0.409 4.654 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.806 -1.667 5.573 1.00 0.00 H new ATOM 458 N LYS A 32 -3.304 -3.361 -2.197 1.00 0.00 N ATOM 459 CA LYS A 32 -1.873 -3.394 -1.770 1.00 0.00 C ATOM 460 C LYS A 32 -1.367 -2.028 -2.259 1.00 0.00 C ATOM 461 O LYS A 32 -1.638 -1.597 -3.380 1.00 0.00 O ATOM 462 CB LYS A 32 -1.134 -4.663 -2.256 1.00 0.00 C ATOM 463 CG LYS A 32 -2.057 -5.905 -2.268 1.00 0.00 C ATOM 464 CD LYS A 32 -1.308 -7.234 -2.355 1.00 0.00 C ATOM 465 CE LYS A 32 -2.235 -8.450 -2.504 1.00 0.00 C ATOM 466 NZ LYS A 32 -3.041 -8.697 -1.296 1.00 0.00 N ATOM 0 H LYS A 32 -3.454 -3.612 -3.174 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.697 -3.500 -0.700 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.743 -4.493 -3.259 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.278 -4.854 -1.609 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.666 -5.901 -1.364 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.741 -5.829 -3.113 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.624 -7.202 -3.203 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.699 -7.358 -1.459 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.899 -8.294 -3.354 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.637 -9.334 -2.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.026 -8.890 -1.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.657 -9.517 -0.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -3.010 -7.859 -0.681 1.00 0.00 H new ATOM 479 N CYS A 33 -0.565 -1.403 -1.396 1.00 0.00 N ATOM 480 CA CYS A 33 -0.296 0.058 -1.429 1.00 0.00 C ATOM 481 C CYS A 33 -0.199 0.788 -2.770 1.00 0.00 C ATOM 482 O CYS A 33 0.215 0.274 -3.812 1.00 0.00 O ATOM 483 CB CYS A 33 0.955 0.497 -0.592 1.00 0.00 C ATOM 484 SG CYS A 33 0.596 0.710 1.188 1.00 0.00 S ATOM 0 H CYS A 33 -0.075 -1.888 -0.645 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.240 0.372 -0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.742 -0.248 -0.710 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.341 1.435 -0.992 1.00 0.00 H new ATOM 489 N HIS A 34 -0.515 2.086 -2.624 1.00 0.00 N ATOM 490 CA HIS A 34 -0.319 3.067 -3.709 1.00 0.00 C ATOM 491 C HIS A 34 1.033 3.502 -3.097 1.00 0.00 C ATOM 492 O HIS A 34 1.142 4.368 -2.237 1.00 0.00 O ATOM 493 CB HIS A 34 -1.345 4.232 -3.765 1.00 0.00 C ATOM 494 CG HIS A 34 -2.790 3.889 -4.129 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.821 3.847 -3.197 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.270 3.545 -5.405 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.844 3.389 -4.001 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.618 3.223 -5.344 1.00 0.00 N ATOM 0 H HIS A 34 -0.906 2.481 -1.769 1.00 0.00 H new ATOM 0 HA HIS A 34 -0.395 2.722 -4.740 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.351 4.720 -2.791 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.982 4.964 -4.486 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.674 3.533 -6.305 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.812 3.164 -3.578 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.259 2.943 -6.086 1.00 0.00 H new ATOM 506 N CYS A 35 2.067 2.763 -3.502 1.00 0.00 N ATOM 507 CA CYS A 35 3.404 2.852 -2.890 1.00 0.00 C ATOM 508 C CYS A 35 4.224 3.875 -3.684 1.00 0.00 C ATOM 509 O CYS A 35 5.063 3.568 -4.532 1.00 0.00 O ATOM 510 CB CYS A 35 3.960 1.406 -2.933 1.00 0.00 C ATOM 511 SG CYS A 35 3.846 0.676 -1.315 1.00 0.00 S ATOM 0 H CYS A 35 2.007 2.085 -4.262 1.00 0.00 H new ATOM 0 HA CYS A 35 3.419 3.202 -1.858 1.00 0.00 H new ATOM 0 HB2 CYS A 35 3.398 0.810 -3.652 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.997 1.414 -3.267 1.00 0.00 H new ATOM 516 N THR A 36 3.901 5.127 -3.364 1.00 0.00 N ATOM 517 CA THR A 36 4.503 6.304 -4.038 1.00 0.00 C ATOM 518 C THR A 36 4.874 7.333 -2.944 1.00 0.00 C ATOM 519 O THR A 36 4.140 8.306 -2.753 1.00 0.00 O ATOM 520 CB THR A 36 3.517 6.881 -5.092 1.00 0.00 C ATOM 521 OG1 THR A 36 2.302 7.294 -4.476 1.00 0.00 O ATOM 522 CG2 THR A 36 3.155 5.877 -6.193 1.00 0.00 C ATOM 0 H THR A 36 3.223 5.366 -2.640 1.00 0.00 H new ATOM 0 HA THR A 36 5.406 6.030 -4.583 1.00 0.00 H new ATOM 0 HB THR A 36 4.039 7.725 -5.543 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.500 7.924 -3.752 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.464 6.342 -6.896 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.059 5.573 -6.720 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.684 5.001 -5.746 1.00 0.00 H new ATOM 530 N PRO A 37 6.018 7.204 -2.236 1.00 0.00 N ATOM 531 CA PRO A 37 6.341 8.102 -1.113 1.00 0.00 C ATOM 532 C PRO A 37 7.397 9.155 -1.494 1.00 0.00 C ATOM 533 O PRO A 37 8.538 8.841 -1.836 1.00 0.00 O ATOM 534 CB PRO A 37 6.813 7.094 -0.042 1.00 0.00 C ATOM 535 CG PRO A 37 6.607 5.712 -0.669 1.00 0.00 C ATOM 536 CD PRO A 37 6.782 5.955 -2.155 1.00 0.00 C ATOM 0 HA PRO A 37 5.512 8.722 -0.774 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.859 7.256 0.217 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.237 7.199 0.877 1.00 0.00 H new ATOM 0 HG2 PRO A 37 7.333 4.991 -0.294 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.618 5.314 -0.443 1.00 0.00 H new ATOM 0 HD2 PRO A 37 7.825 6.072 -2.449 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.365 5.158 -2.771 1.00 0.00 H new HETATM 544 N NH2 A 38 7.032 10.425 -1.446 1.00 0.00 N TER 547 NH2 A 38