USER MOD reduce.3.24.130724 H: found=0, std=0, add=278, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 278 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 3 THR OG1 : rot 180:sc=-0.00548 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 16 HIS : no HD1:sc= -1.43 X(o=-1.4,f=-1.3) USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= -0.0338 (180deg=-0.181) USER MOD Single : A 29 SER OG : rot 180:sc= 0.0434 USER MOD Single : A 31 LYS NZ :NH3+ 169:sc= -0.0155 (180deg=-0.174) USER MOD Single : A 34 ASN : amide:sc= 1.02 K(o=1,f=-0.045) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.148 -1.456 4.504 1.00 0.00 N ATOM 11 CA ILE A 2 -5.156 -2.209 3.801 1.00 0.00 C ATOM 12 C ILE A 2 -5.525 -3.673 3.729 1.00 0.00 C ATOM 13 O ILE A 2 -6.004 -4.261 4.696 1.00 0.00 O ATOM 14 CB ILE A 2 -3.762 -2.003 4.421 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.735 -2.417 5.906 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.373 -0.551 4.270 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.425 -2.124 6.602 1.00 0.00 C ATOM 0 HA ILE A 2 -5.117 -1.836 2.777 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.046 -2.637 3.898 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.538 -1.900 6.432 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.943 -3.485 5.979 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.387 -0.391 4.706 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.349 -0.289 3.212 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.102 0.076 4.783 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.486 -2.444 7.642 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.619 -2.663 6.103 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.224 -1.053 6.563 1.00 0.00 H new ATOM 29 N THR A 3 -5.372 -4.222 2.580 1.00 0.00 N ATOM 30 CA THR A 3 -5.695 -5.588 2.295 1.00 0.00 C ATOM 31 C THR A 3 -4.634 -6.070 1.328 1.00 0.00 C ATOM 32 O THR A 3 -3.932 -5.233 0.762 1.00 0.00 O ATOM 33 CB THR A 3 -7.076 -5.629 1.604 1.00 0.00 C ATOM 34 OG1 THR A 3 -8.019 -4.883 2.392 1.00 0.00 O ATOM 35 CG2 THR A 3 -7.599 -7.053 1.431 1.00 0.00 C ATOM 0 H THR A 3 -5.004 -3.718 1.773 1.00 0.00 H new ATOM 0 HA THR A 3 -5.728 -6.205 3.193 1.00 0.00 H new ATOM 0 HB THR A 3 -6.958 -5.193 0.612 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.897 -4.904 1.958 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.572 -7.026 0.941 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.901 -7.625 0.820 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.698 -7.525 2.408 1.00 0.00 H new ATOM 43 N CYS A 4 -4.471 -7.365 1.170 1.00 0.00 N ATOM 44 CA CYS A 4 -3.549 -7.877 0.195 1.00 0.00 C ATOM 45 C CYS A 4 -4.130 -9.039 -0.555 1.00 0.00 C ATOM 46 O CYS A 4 -4.119 -10.176 -0.072 1.00 0.00 O ATOM 47 CB CYS A 4 -2.236 -8.313 0.814 1.00 0.00 C ATOM 48 SG CYS A 4 -1.323 -7.011 1.679 1.00 0.00 S ATOM 0 H CYS A 4 -4.967 -8.077 1.706 1.00 0.00 H new ATOM 0 HA CYS A 4 -3.359 -7.052 -0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.435 -9.123 1.516 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.600 -8.721 0.028 1.00 0.00 H new ATOM 53 N ASP A 5 -4.698 -8.771 -1.680 1.00 0.00 N ATOM 54 CA ASP A 5 -5.107 -9.834 -2.573 1.00 0.00 C ATOM 55 C ASP A 5 -4.074 -9.866 -3.663 1.00 0.00 C ATOM 56 O ASP A 5 -3.692 -10.923 -4.172 1.00 0.00 O ATOM 57 CB ASP A 5 -6.492 -9.584 -3.162 1.00 0.00 C ATOM 58 CG ASP A 5 -7.025 -10.769 -3.947 1.00 0.00 C ATOM 59 OD1 ASP A 5 -6.832 -10.829 -5.176 1.00 0.00 O ATOM 60 OD2 ASP A 5 -7.684 -11.654 -3.342 1.00 0.00 O ATOM 0 H ASP A 5 -4.896 -7.829 -2.016 1.00 0.00 H new ATOM 0 HA ASP A 5 -5.175 -10.782 -2.038 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -7.186 -9.347 -2.356 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -6.451 -8.712 -3.814 1.00 0.00 H new ATOM 65 N LEU A 6 -3.592 -8.681 -3.982 1.00 0.00 N ATOM 66 CA LEU A 6 -2.543 -8.496 -4.906 1.00 0.00 C ATOM 67 C LEU A 6 -1.286 -8.111 -4.155 1.00 0.00 C ATOM 68 O LEU A 6 -1.333 -7.476 -3.107 1.00 0.00 O ATOM 69 CB LEU A 6 -2.903 -7.387 -5.899 1.00 0.00 C ATOM 70 CG LEU A 6 -4.066 -7.672 -6.842 1.00 0.00 C ATOM 71 CD1 LEU A 6 -4.450 -6.415 -7.593 1.00 0.00 C ATOM 72 CD2 LEU A 6 -3.685 -8.762 -7.831 1.00 0.00 C ATOM 0 H LEU A 6 -3.944 -7.811 -3.583 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.380 -9.423 -5.456 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -3.135 -6.484 -5.334 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.021 -7.168 -6.501 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.917 -8.009 -6.251 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.282 -6.631 -8.263 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.748 -5.643 -6.883 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.597 -6.064 -8.174 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.524 -8.957 -8.499 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.823 -8.438 -8.415 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -3.434 -9.674 -7.289 1.00 0.00 H new ATOM 84 N ILE A 7 -0.206 -8.538 -4.653 1.00 0.00 N ATOM 85 CA ILE A 7 1.085 -8.175 -4.162 1.00 0.00 C ATOM 86 C ILE A 7 1.586 -7.053 -5.055 1.00 0.00 C ATOM 87 O ILE A 7 1.532 -7.171 -6.283 1.00 0.00 O ATOM 88 CB ILE A 7 2.074 -9.374 -4.243 1.00 0.00 C ATOM 89 CG1 ILE A 7 1.531 -10.580 -3.460 1.00 0.00 C ATOM 90 CG2 ILE A 7 3.451 -8.974 -3.718 1.00 0.00 C ATOM 91 CD1 ILE A 7 2.398 -11.824 -3.560 1.00 0.00 C ATOM 0 H ILE A 7 -0.175 -9.177 -5.447 1.00 0.00 H new ATOM 0 HA ILE A 7 1.020 -7.871 -3.117 1.00 0.00 H new ATOM 0 HB ILE A 7 2.175 -9.660 -5.290 1.00 0.00 H new ATOM 0 HG12 ILE A 7 1.431 -10.303 -2.411 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.531 -10.816 -3.824 1.00 0.00 H new ATOM 0 HG21 ILE A 7 4.127 -9.826 -3.783 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.844 -8.152 -4.317 1.00 0.00 H new ATOM 0 HG23 ILE A 7 3.366 -8.657 -2.678 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.947 -12.630 -2.981 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.478 -12.129 -4.604 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.392 -11.607 -3.168 1.00 0.00 H new ATOM 103 N GLY A 8 1.999 -5.959 -4.468 1.00 0.00 N ATOM 104 CA GLY A 8 2.516 -4.833 -5.237 1.00 0.00 C ATOM 105 C GLY A 8 1.450 -3.973 -5.932 1.00 0.00 C ATOM 106 O GLY A 8 1.505 -2.752 -5.879 1.00 0.00 O ATOM 0 H GLY A 8 1.991 -5.814 -3.458 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.097 -4.195 -4.571 1.00 0.00 H new ATOM 0 HA3 GLY A 8 3.202 -5.214 -5.993 1.00 0.00 H new ATOM 110 N ASN A 9 0.463 -4.614 -6.529 1.00 0.00 N ATOM 111 CA ASN A 9 -0.577 -3.940 -7.348 1.00 0.00 C ATOM 112 C ASN A 9 -1.806 -3.706 -6.520 1.00 0.00 C ATOM 113 O ASN A 9 -2.887 -3.356 -7.011 1.00 0.00 O ATOM 114 CB ASN A 9 -0.958 -4.816 -8.548 1.00 0.00 C ATOM 115 CG ASN A 9 0.201 -5.076 -9.495 1.00 0.00 C ATOM 116 OD1 ASN A 9 1.144 -4.279 -9.589 1.00 0.00 O ATOM 117 ND2 ASN A 9 0.130 -6.154 -10.229 1.00 0.00 N ATOM 0 H ASN A 9 0.342 -5.625 -6.471 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.175 -2.990 -7.699 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.343 -5.769 -8.185 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.767 -4.335 -9.098 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.866 -6.360 -10.905 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.661 -6.790 -10.126 1.00 0.00 H new ATOM 124 N GLU A 10 -1.626 -3.848 -5.267 1.00 0.00 N ATOM 125 CA GLU A 10 -2.665 -3.791 -4.352 1.00 0.00 C ATOM 126 C GLU A 10 -2.988 -2.364 -3.980 1.00 0.00 C ATOM 127 O GLU A 10 -2.436 -1.784 -3.026 1.00 0.00 O ATOM 128 CB GLU A 10 -2.355 -4.651 -3.160 1.00 0.00 C ATOM 129 CG GLU A 10 -3.412 -4.614 -2.127 1.00 0.00 C ATOM 130 CD GLU A 10 -4.745 -5.071 -2.669 1.00 0.00 C ATOM 131 OE1 GLU A 10 -5.029 -6.295 -2.649 1.00 0.00 O ATOM 132 OE2 GLU A 10 -5.516 -4.210 -3.148 1.00 0.00 O ATOM 0 H GLU A 10 -0.712 -4.013 -4.846 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.567 -4.194 -4.813 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.213 -5.680 -3.489 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.413 -4.325 -2.719 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.124 -5.249 -1.290 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.506 -3.599 -1.740 1.00 0.00 H new ATOM 139 N ARG A 11 -3.812 -1.797 -4.803 1.00 0.00 N ATOM 140 CA ARG A 11 -4.341 -0.450 -4.647 1.00 0.00 C ATOM 141 C ARG A 11 -4.932 -0.190 -3.254 1.00 0.00 C ATOM 142 O ARG A 11 -4.845 0.931 -2.765 1.00 0.00 O ATOM 143 CB ARG A 11 -5.375 -0.137 -5.722 1.00 0.00 C ATOM 144 CG ARG A 11 -4.855 -0.158 -7.153 1.00 0.00 C ATOM 145 CD ARG A 11 -3.713 0.824 -7.366 1.00 0.00 C ATOM 146 NE ARG A 11 -4.072 2.218 -7.060 1.00 0.00 N ATOM 147 CZ ARG A 11 -3.235 3.258 -7.180 1.00 0.00 C ATOM 148 NH1 ARG A 11 -1.997 3.074 -7.630 1.00 0.00 N ATOM 149 NH2 ARG A 11 -3.646 4.472 -6.857 1.00 0.00 N ATOM 0 H ARG A 11 -4.158 -2.266 -5.640 1.00 0.00 H new ATOM 0 HA ARG A 11 -3.489 0.220 -4.762 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.190 -0.856 -5.639 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.797 0.848 -5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -4.517 -1.164 -7.400 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.669 0.081 -7.837 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -2.870 0.529 -6.742 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -3.380 0.762 -8.402 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.021 2.405 -6.735 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -1.681 2.138 -7.885 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.364 3.868 -7.720 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.597 4.615 -6.518 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -3.012 5.266 -6.947 1.00 0.00 H new ATOM 163 N LEU A 12 -5.488 -1.229 -2.597 1.00 0.00 N ATOM 164 CA LEU A 12 -6.054 -1.072 -1.238 1.00 0.00 C ATOM 165 C LEU A 12 -4.967 -0.710 -0.237 1.00 0.00 C ATOM 166 O LEU A 12 -5.225 -0.105 0.807 1.00 0.00 O ATOM 167 CB LEU A 12 -6.792 -2.340 -0.783 1.00 0.00 C ATOM 168 CG LEU A 12 -8.060 -2.693 -1.561 1.00 0.00 C ATOM 169 CD1 LEU A 12 -8.636 -4.009 -1.087 1.00 0.00 C ATOM 170 CD2 LEU A 12 -9.090 -1.603 -1.407 1.00 0.00 C ATOM 0 H LEU A 12 -5.558 -2.173 -2.977 1.00 0.00 H new ATOM 0 HA LEU A 12 -6.777 -0.258 -1.281 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.102 -3.182 -0.850 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -7.055 -2.226 0.269 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.793 -2.789 -2.613 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.537 -4.238 -1.656 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.903 -4.802 -1.235 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -8.884 -3.937 -0.028 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -9.987 -1.868 -1.966 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -9.341 -1.486 -0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -8.688 -0.665 -1.790 1.00 0.00 H new ATOM 182 N CYS A 13 -3.765 -1.081 -0.565 1.00 0.00 N ATOM 183 CA CYS A 13 -2.623 -0.748 0.226 1.00 0.00 C ATOM 184 C CYS A 13 -2.103 0.621 -0.213 1.00 0.00 C ATOM 185 O CYS A 13 -1.957 1.539 0.604 1.00 0.00 O ATOM 186 CB CYS A 13 -1.558 -1.842 0.069 1.00 0.00 C ATOM 187 SG CYS A 13 0.064 -1.480 0.829 1.00 0.00 S ATOM 0 H CYS A 13 -3.550 -1.629 -1.398 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.886 -0.692 1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.944 -2.765 0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.408 -2.028 -0.994 1.00 0.00 H new ATOM 192 N VAL A 14 -1.936 0.776 -1.534 1.00 0.00 N ATOM 193 CA VAL A 14 -1.389 1.999 -2.140 1.00 0.00 C ATOM 194 C VAL A 14 -2.138 3.246 -1.662 1.00 0.00 C ATOM 195 O VAL A 14 -1.515 4.232 -1.250 1.00 0.00 O ATOM 196 CB VAL A 14 -1.472 1.968 -3.690 1.00 0.00 C ATOM 197 CG1 VAL A 14 -0.725 3.151 -4.289 1.00 0.00 C ATOM 198 CG2 VAL A 14 -0.960 0.657 -4.266 1.00 0.00 C ATOM 0 H VAL A 14 -2.177 0.055 -2.214 1.00 0.00 H new ATOM 0 HA VAL A 14 -0.346 2.042 -1.827 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.525 2.045 -3.960 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -0.794 3.112 -5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -1.167 4.080 -3.930 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.322 3.109 -3.990 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -1.038 0.682 -5.353 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.082 0.516 -3.980 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.557 -0.168 -3.879 1.00 0.00 H new ATOM 208 N VAL A 15 -3.468 3.179 -1.680 1.00 0.00 N ATOM 209 CA VAL A 15 -4.315 4.310 -1.311 1.00 0.00 C ATOM 210 C VAL A 15 -4.076 4.755 0.143 1.00 0.00 C ATOM 211 O VAL A 15 -4.147 5.943 0.450 1.00 0.00 O ATOM 212 CB VAL A 15 -5.829 4.019 -1.573 1.00 0.00 C ATOM 213 CG1 VAL A 15 -6.369 2.919 -0.677 1.00 0.00 C ATOM 214 CG2 VAL A 15 -6.676 5.284 -1.471 1.00 0.00 C ATOM 0 H VAL A 15 -3.986 2.343 -1.950 1.00 0.00 H new ATOM 0 HA VAL A 15 -4.028 5.139 -1.958 1.00 0.00 H new ATOM 0 HB VAL A 15 -5.900 3.658 -2.599 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -7.424 2.755 -0.898 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -5.813 1.998 -0.856 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -6.258 3.213 0.367 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.721 5.038 -1.660 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.578 5.708 -0.472 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.335 6.011 -2.209 1.00 0.00 H new ATOM 224 N HIS A 16 -3.697 3.811 1.001 1.00 0.00 N ATOM 225 CA HIS A 16 -3.434 4.113 2.402 1.00 0.00 C ATOM 226 C HIS A 16 -2.173 4.944 2.509 1.00 0.00 C ATOM 227 O HIS A 16 -2.123 5.968 3.210 1.00 0.00 O ATOM 228 CB HIS A 16 -3.329 2.804 3.223 1.00 0.00 C ATOM 229 CG HIS A 16 -2.750 2.945 4.610 1.00 0.00 C ATOM 230 ND1 HIS A 16 -3.403 3.509 5.685 1.00 0.00 N ATOM 231 CD2 HIS A 16 -1.529 2.580 5.064 1.00 0.00 C ATOM 232 CE1 HIS A 16 -2.575 3.478 6.734 1.00 0.00 C ATOM 233 NE2 HIS A 16 -1.419 2.915 6.409 1.00 0.00 N ATOM 0 H HIS A 16 -3.566 2.831 0.749 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.260 4.691 2.816 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.325 2.369 3.308 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.718 2.095 2.665 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.760 2.103 4.474 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.815 3.860 7.715 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.616 2.760 7.019 1.00 0.00 H new ATOM 241 N CYS A 17 -1.191 4.554 1.763 1.00 0.00 N ATOM 242 CA CYS A 17 0.063 5.236 1.769 1.00 0.00 C ATOM 243 C CYS A 17 -0.078 6.596 1.103 1.00 0.00 C ATOM 244 O CYS A 17 0.488 7.584 1.576 1.00 0.00 O ATOM 245 CB CYS A 17 1.103 4.372 1.106 1.00 0.00 C ATOM 246 SG CYS A 17 1.225 2.714 1.863 1.00 0.00 S ATOM 0 H CYS A 17 -1.235 3.754 1.132 1.00 0.00 H new ATOM 0 HA CYS A 17 0.389 5.419 2.793 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.863 4.268 0.048 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.072 4.867 1.165 1.00 0.00 H new ATOM 251 N LEU A 18 -0.903 6.674 0.061 1.00 0.00 N ATOM 252 CA LEU A 18 -1.152 7.946 -0.613 1.00 0.00 C ATOM 253 C LEU A 18 -1.898 8.897 0.319 1.00 0.00 C ATOM 254 O LEU A 18 -1.648 10.097 0.311 1.00 0.00 O ATOM 255 CB LEU A 18 -1.980 7.731 -1.885 1.00 0.00 C ATOM 256 CG LEU A 18 -1.346 6.870 -2.979 1.00 0.00 C ATOM 257 CD1 LEU A 18 -2.327 6.664 -4.111 1.00 0.00 C ATOM 258 CD2 LEU A 18 -0.075 7.512 -3.503 1.00 0.00 C ATOM 0 H LEU A 18 -1.406 5.879 -0.332 1.00 0.00 H new ATOM 0 HA LEU A 18 -0.190 8.381 -0.884 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.929 7.276 -1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.210 8.708 -2.311 1.00 0.00 H new ATOM 0 HG LEU A 18 -1.089 5.903 -2.548 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.866 6.050 -4.885 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.218 6.163 -3.733 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.605 7.630 -4.532 1.00 0.00 H new ATOM 0 HD21 LEU A 18 0.358 6.881 -4.280 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -0.307 8.492 -3.919 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.639 7.624 -2.687 1.00 0.00 H new ATOM 270 N ALA A 19 -2.746 8.339 1.175 1.00 0.00 N ATOM 271 CA ALA A 19 -3.502 9.123 2.144 1.00 0.00 C ATOM 272 C ALA A 19 -2.591 9.616 3.256 1.00 0.00 C ATOM 273 O ALA A 19 -2.783 10.705 3.808 1.00 0.00 O ATOM 274 CB ALA A 19 -4.649 8.307 2.721 1.00 0.00 C ATOM 0 H ALA A 19 -2.928 7.336 1.217 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.922 9.987 1.629 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -5.199 8.912 3.442 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.319 8.002 1.917 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.252 7.422 3.218 1.00 0.00 H new ATOM 280 N LYS A 20 -1.607 8.814 3.601 1.00 0.00 N ATOM 281 CA LYS A 20 -0.640 9.209 4.610 1.00 0.00 C ATOM 282 C LYS A 20 0.369 10.202 4.058 1.00 0.00 C ATOM 283 O LYS A 20 0.951 10.975 4.804 1.00 0.00 O ATOM 284 CB LYS A 20 0.053 8.001 5.226 1.00 0.00 C ATOM 285 CG LYS A 20 -0.891 7.119 6.027 1.00 0.00 C ATOM 286 CD LYS A 20 -0.183 5.933 6.660 1.00 0.00 C ATOM 287 CE LYS A 20 0.869 6.346 7.673 1.00 0.00 C ATOM 288 NZ LYS A 20 0.319 7.184 8.761 1.00 0.00 N ATOM 0 H LYS A 20 -1.453 7.888 3.202 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.192 9.710 5.405 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.511 7.408 4.434 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.860 8.343 5.874 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.365 7.714 6.808 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.686 6.758 5.375 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.919 5.295 7.148 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.287 5.337 5.878 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.324 5.453 8.103 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.662 6.894 7.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.034 7.296 9.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.063 8.119 8.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.527 6.727 9.157 1.00 0.00 H new ATOM 302 N GLY A 21 0.569 10.178 2.759 1.00 0.00 N ATOM 303 CA GLY A 21 1.456 11.141 2.143 1.00 0.00 C ATOM 304 C GLY A 21 2.699 10.506 1.580 1.00 0.00 C ATOM 305 O GLY A 21 3.740 11.149 1.460 1.00 0.00 O ATOM 0 H GLY A 21 0.137 9.514 2.117 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.925 11.660 1.345 1.00 0.00 H new ATOM 0 HA3 GLY A 21 1.738 11.893 2.880 1.00 0.00 H new ATOM 309 N PHE A 22 2.602 9.254 1.258 1.00 0.00 N ATOM 310 CA PHE A 22 3.690 8.522 0.663 1.00 0.00 C ATOM 311 C PHE A 22 3.542 8.471 -0.833 1.00 0.00 C ATOM 312 O PHE A 22 2.439 8.676 -1.355 1.00 0.00 O ATOM 313 CB PHE A 22 3.756 7.095 1.236 1.00 0.00 C ATOM 314 CG PHE A 22 4.752 6.942 2.317 1.00 0.00 C ATOM 315 CD1 PHE A 22 6.072 6.776 1.991 1.00 0.00 C ATOM 316 CD2 PHE A 22 4.385 6.943 3.645 1.00 0.00 C ATOM 317 CE1 PHE A 22 7.023 6.613 2.950 1.00 0.00 C ATOM 318 CE2 PHE A 22 5.336 6.781 4.627 1.00 0.00 C ATOM 319 CZ PHE A 22 6.664 6.614 4.281 1.00 0.00 C ATOM 0 H PHE A 22 1.758 8.700 1.400 1.00 0.00 H new ATOM 0 HA PHE A 22 4.619 9.040 0.902 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.773 6.818 1.616 1.00 0.00 H new ATOM 0 HB3 PHE A 22 3.994 6.399 0.432 1.00 0.00 H new ATOM 0 HD1 PHE A 22 6.364 6.774 0.951 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.348 7.071 3.916 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.058 6.483 2.669 1.00 0.00 H new ATOM 0 HE2 PHE A 22 5.045 6.784 5.667 1.00 0.00 H new ATOM 0 HZ PHE A 22 7.414 6.485 5.047 1.00 0.00 H new ATOM 329 N ARG A 23 4.660 8.201 -1.528 1.00 0.00 N ATOM 330 CA ARG A 23 4.677 7.991 -2.985 1.00 0.00 C ATOM 331 C ARG A 23 3.729 6.882 -3.358 1.00 0.00 C ATOM 332 O ARG A 23 3.144 6.873 -4.444 1.00 0.00 O ATOM 333 CB ARG A 23 6.086 7.623 -3.472 1.00 0.00 C ATOM 334 CG ARG A 23 7.098 8.755 -3.440 1.00 0.00 C ATOM 335 CD ARG A 23 6.666 9.891 -4.348 1.00 0.00 C ATOM 336 NE ARG A 23 6.446 9.433 -5.726 1.00 0.00 N ATOM 337 CZ ARG A 23 5.484 9.871 -6.548 1.00 0.00 C ATOM 338 NH1 ARG A 23 4.630 10.802 -6.145 1.00 0.00 N ATOM 339 NH2 ARG A 23 5.397 9.381 -7.780 1.00 0.00 N ATOM 0 H ARG A 23 5.580 8.122 -1.094 1.00 0.00 H new ATOM 0 HA ARG A 23 4.368 8.922 -3.460 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.462 6.804 -2.860 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.014 7.250 -4.494 1.00 0.00 H new ATOM 0 HG2 ARG A 23 7.208 9.121 -2.419 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.074 8.385 -3.753 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.749 10.336 -3.962 1.00 0.00 H new ATOM 0 HD3 ARG A 23 7.427 10.671 -4.341 1.00 0.00 H new ATOM 0 HE ARG A 23 7.080 8.721 -6.088 1.00 0.00 H new ATOM 0 HH11 ARG A 23 4.704 11.189 -5.204 1.00 0.00 H new ATOM 0 HH12 ARG A 23 3.899 11.131 -6.776 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.061 8.674 -8.096 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.666 9.711 -8.410 1.00 0.00 H new ATOM 353 N GLY A 24 3.556 5.977 -2.439 1.00 0.00 N ATOM 354 CA GLY A 24 2.671 4.905 -2.631 1.00 0.00 C ATOM 355 C GLY A 24 2.984 3.820 -1.682 1.00 0.00 C ATOM 356 O GLY A 24 3.872 3.979 -0.810 1.00 0.00 O ATOM 0 H GLY A 24 4.034 5.977 -1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 24 1.644 5.240 -2.488 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.747 4.538 -3.655 1.00 0.00 H new ATOM 360 N GLY A 25 2.276 2.756 -1.797 1.00 0.00 N ATOM 361 CA GLY A 25 2.454 1.664 -0.931 1.00 0.00 C ATOM 362 C GLY A 25 2.309 0.407 -1.670 1.00 0.00 C ATOM 363 O GLY A 25 1.646 0.370 -2.702 1.00 0.00 O ATOM 0 H GLY A 25 1.552 2.624 -2.503 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.441 1.712 -0.470 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.723 1.707 -0.124 1.00 0.00 H new ATOM 367 N TRP A 26 2.902 -0.612 -1.187 1.00 0.00 N ATOM 368 CA TRP A 26 2.872 -1.859 -1.845 1.00 0.00 C ATOM 369 C TRP A 26 2.795 -2.941 -0.815 1.00 0.00 C ATOM 370 O TRP A 26 3.454 -2.873 0.235 1.00 0.00 O ATOM 371 CB TRP A 26 4.124 -2.053 -2.753 1.00 0.00 C ATOM 372 CG TRP A 26 5.424 -2.328 -2.028 1.00 0.00 C ATOM 373 CD1 TRP A 26 6.104 -3.508 -2.009 1.00 0.00 C ATOM 374 CD2 TRP A 26 6.176 -1.428 -1.204 1.00 0.00 C ATOM 375 NE1 TRP A 26 7.235 -3.388 -1.243 1.00 0.00 N ATOM 376 CE2 TRP A 26 7.299 -2.126 -0.736 1.00 0.00 C ATOM 377 CE3 TRP A 26 6.008 -0.106 -0.825 1.00 0.00 C ATOM 378 CZ2 TRP A 26 8.246 -1.542 0.093 1.00 0.00 C ATOM 379 CZ3 TRP A 26 6.940 0.474 -0.002 1.00 0.00 C ATOM 380 CH2 TRP A 26 8.051 -0.242 0.451 1.00 0.00 C ATOM 0 H TRP A 26 3.429 -0.606 -0.314 1.00 0.00 H new ATOM 0 HA TRP A 26 1.997 -1.900 -2.493 1.00 0.00 H new ATOM 0 HB2 TRP A 26 3.929 -2.879 -3.437 1.00 0.00 H new ATOM 0 HB3 TRP A 26 4.251 -1.158 -3.362 1.00 0.00 H new ATOM 0 HD1 TRP A 26 5.797 -4.407 -2.522 1.00 0.00 H new ATOM 0 HE1 TRP A 26 7.919 -4.126 -1.079 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.156 0.460 -1.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 9.105 -2.097 0.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 6.813 1.503 0.301 1.00 0.00 H new ATOM 0 HH2 TRP A 26 8.768 0.244 1.096 1.00 0.00 H new ATOM 391 N CYS A 27 1.955 -3.880 -1.050 1.00 0.00 N ATOM 392 CA CYS A 27 1.917 -5.018 -0.212 1.00 0.00 C ATOM 393 C CYS A 27 2.979 -5.944 -0.715 1.00 0.00 C ATOM 394 O CYS A 27 2.981 -6.275 -1.905 1.00 0.00 O ATOM 395 CB CYS A 27 0.563 -5.693 -0.255 1.00 0.00 C ATOM 396 SG CYS A 27 0.481 -7.140 0.812 1.00 0.00 S ATOM 0 H CYS A 27 1.283 -3.882 -1.818 1.00 0.00 H new ATOM 0 HA CYS A 27 2.088 -4.736 0.827 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.205 -4.980 0.045 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.340 -5.988 -1.280 1.00 0.00 H new ATOM 401 N ASP A 28 3.896 -6.318 0.134 1.00 0.00 N ATOM 402 CA ASP A 28 5.012 -7.145 -0.305 1.00 0.00 C ATOM 403 C ASP A 28 4.656 -8.621 -0.174 1.00 0.00 C ATOM 404 O ASP A 28 3.525 -8.967 0.182 1.00 0.00 O ATOM 405 CB ASP A 28 6.298 -6.830 0.487 1.00 0.00 C ATOM 406 CG ASP A 28 6.303 -7.415 1.877 1.00 0.00 C ATOM 407 OD1 ASP A 28 5.635 -6.864 2.771 1.00 0.00 O ATOM 408 OD2 ASP A 28 6.990 -8.433 2.087 1.00 0.00 O ATOM 0 H ASP A 28 3.904 -6.073 1.124 1.00 0.00 H new ATOM 0 HA ASP A 28 5.205 -6.916 -1.353 1.00 0.00 H new ATOM 0 HB2 ASP A 28 7.158 -7.212 -0.063 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.418 -5.749 0.555 1.00 0.00 H new ATOM 413 N SER A 29 5.620 -9.476 -0.448 1.00 0.00 N ATOM 414 CA SER A 29 5.459 -10.920 -0.413 1.00 0.00 C ATOM 415 C SER A 29 5.017 -11.431 0.990 1.00 0.00 C ATOM 416 O SER A 29 4.381 -12.487 1.107 1.00 0.00 O ATOM 417 CB SER A 29 6.787 -11.537 -0.798 1.00 0.00 C ATOM 418 OG SER A 29 7.349 -10.849 -1.925 1.00 0.00 O ATOM 0 H SER A 29 6.561 -9.181 -0.708 1.00 0.00 H new ATOM 0 HA SER A 29 4.672 -11.208 -1.109 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.476 -11.490 0.046 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.650 -12.591 -1.039 1.00 0.00 H new ATOM 0 HG SER A 29 8.208 -11.257 -2.162 1.00 0.00 H new ATOM 424 N ARG A 30 5.340 -10.666 2.037 1.00 0.00 N ATOM 425 CA ARG A 30 4.971 -11.006 3.420 1.00 0.00 C ATOM 426 C ARG A 30 3.523 -10.629 3.704 1.00 0.00 C ATOM 427 O ARG A 30 3.002 -10.890 4.799 1.00 0.00 O ATOM 428 CB ARG A 30 5.886 -10.288 4.413 1.00 0.00 C ATOM 429 CG ARG A 30 7.338 -10.701 4.320 1.00 0.00 C ATOM 430 CD ARG A 30 8.225 -9.873 5.232 1.00 0.00 C ATOM 431 NE ARG A 30 7.817 -9.957 6.640 1.00 0.00 N ATOM 432 CZ ARG A 30 8.575 -9.598 7.683 1.00 0.00 C ATOM 433 NH1 ARG A 30 9.834 -9.193 7.503 1.00 0.00 N ATOM 434 NH2 ARG A 30 8.069 -9.655 8.907 1.00 0.00 N ATOM 0 H ARG A 30 5.864 -9.795 1.953 1.00 0.00 H new ATOM 0 HA ARG A 30 5.086 -12.083 3.538 1.00 0.00 H new ATOM 0 HB2 ARG A 30 5.813 -9.213 4.247 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.528 -10.479 5.425 1.00 0.00 H new ATOM 0 HG2 ARG A 30 7.432 -11.755 4.582 1.00 0.00 H new ATOM 0 HG3 ARG A 30 7.679 -10.597 3.290 1.00 0.00 H new ATOM 0 HD2 ARG A 30 9.257 -10.211 5.135 1.00 0.00 H new ATOM 0 HD3 ARG A 30 8.199 -8.832 4.911 1.00 0.00 H new ATOM 0 HE ARG A 30 6.883 -10.317 6.839 1.00 0.00 H new ATOM 0 HH11 ARG A 30 10.228 -9.155 6.563 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.402 -8.922 8.306 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.109 -9.971 9.048 1.00 0.00 H new ATOM 0 HH22 ARG A 30 8.639 -9.383 9.708 1.00 0.00 H new ATOM 448 N LYS A 31 2.886 -10.003 2.712 1.00 0.00 N ATOM 449 CA LYS A 31 1.491 -9.573 2.765 1.00 0.00 C ATOM 450 C LYS A 31 1.320 -8.459 3.778 1.00 0.00 C ATOM 451 O LYS A 31 0.297 -8.345 4.465 1.00 0.00 O ATOM 452 CB LYS A 31 0.549 -10.751 3.036 1.00 0.00 C ATOM 453 CG LYS A 31 0.701 -11.895 2.042 1.00 0.00 C ATOM 454 CD LYS A 31 0.359 -11.468 0.627 1.00 0.00 C ATOM 455 CE LYS A 31 0.569 -12.602 -0.359 1.00 0.00 C ATOM 456 NZ LYS A 31 -0.271 -13.778 -0.059 1.00 0.00 N ATOM 0 H LYS A 31 3.340 -9.776 1.827 1.00 0.00 H new ATOM 0 HA LYS A 31 1.216 -9.177 1.787 1.00 0.00 H new ATOM 0 HB2 LYS A 31 0.733 -11.128 4.042 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.481 -10.395 3.012 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.725 -12.267 2.071 1.00 0.00 H new ATOM 0 HG3 LYS A 31 0.054 -12.721 2.338 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.678 -11.136 0.586 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.978 -10.617 0.342 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.347 -12.249 -1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.618 -12.897 -0.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.232 -14.445 -0.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.080 -14.245 0.801 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.254 -13.473 0.089 1.00 0.00 H new ATOM 470 N VAL A 32 2.327 -7.632 3.847 1.00 0.00 N ATOM 471 CA VAL A 32 2.317 -6.468 4.675 1.00 0.00 C ATOM 472 C VAL A 32 2.214 -5.255 3.768 1.00 0.00 C ATOM 473 O VAL A 32 2.853 -5.219 2.702 1.00 0.00 O ATOM 474 CB VAL A 32 3.615 -6.375 5.534 1.00 0.00 C ATOM 475 CG1 VAL A 32 3.635 -5.114 6.395 1.00 0.00 C ATOM 476 CG2 VAL A 32 3.777 -7.610 6.407 1.00 0.00 C ATOM 0 H VAL A 32 3.191 -7.755 3.318 1.00 0.00 H new ATOM 0 HA VAL A 32 1.471 -6.516 5.361 1.00 0.00 H new ATOM 0 HB VAL A 32 4.455 -6.321 4.842 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.555 -5.086 6.978 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.586 -4.234 5.753 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.778 -5.120 7.069 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.689 -7.522 6.997 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.920 -7.698 7.075 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.838 -8.496 5.776 1.00 0.00 H new ATOM 486 N CYS A 33 1.377 -4.311 4.137 1.00 0.00 N ATOM 487 CA CYS A 33 1.257 -3.079 3.400 1.00 0.00 C ATOM 488 C CYS A 33 2.424 -2.185 3.798 1.00 0.00 C ATOM 489 O CYS A 33 2.530 -1.773 4.957 1.00 0.00 O ATOM 490 CB CYS A 33 -0.072 -2.366 3.721 1.00 0.00 C ATOM 491 SG CYS A 33 -0.369 -0.878 2.712 1.00 0.00 S ATOM 0 H CYS A 33 0.766 -4.377 4.951 1.00 0.00 H new ATOM 0 HA CYS A 33 1.270 -3.291 2.331 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.894 -3.065 3.571 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.079 -2.087 4.775 1.00 0.00 H new ATOM 496 N ASN A 34 3.317 -1.932 2.886 1.00 0.00 N ATOM 497 CA ASN A 34 4.474 -1.110 3.178 1.00 0.00 C ATOM 498 C ASN A 34 4.323 0.180 2.427 1.00 0.00 C ATOM 499 O ASN A 34 3.799 0.178 1.326 1.00 0.00 O ATOM 500 CB ASN A 34 5.777 -1.792 2.728 1.00 0.00 C ATOM 501 CG ASN A 34 5.951 -3.212 3.227 1.00 0.00 C ATOM 502 OD1 ASN A 34 6.480 -3.457 4.321 1.00 0.00 O ATOM 503 ND2 ASN A 34 5.549 -4.153 2.420 1.00 0.00 N ATOM 0 H ASN A 34 3.273 -2.280 1.928 1.00 0.00 H new ATOM 0 HA ASN A 34 4.530 -0.947 4.254 1.00 0.00 H new ATOM 0 HB2 ASN A 34 5.811 -1.797 1.639 1.00 0.00 H new ATOM 0 HB3 ASN A 34 6.622 -1.194 3.071 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.665 -5.132 2.680 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.118 -3.910 1.528 1.00 0.00 H new ATOM 510 N CYS A 35 4.755 1.268 2.996 1.00 0.00 N ATOM 511 CA CYS A 35 4.647 2.553 2.324 1.00 0.00 C ATOM 512 C CYS A 35 6.021 3.118 2.012 1.00 0.00 C ATOM 513 O CYS A 35 6.864 3.222 2.916 1.00 0.00 O ATOM 514 CB CYS A 35 3.855 3.545 3.174 1.00 0.00 C ATOM 515 SG CYS A 35 2.166 3.017 3.632 1.00 0.00 S ATOM 0 H CYS A 35 5.186 1.303 3.920 1.00 0.00 H new ATOM 0 HA CYS A 35 4.115 2.394 1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.415 3.742 4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.787 4.488 2.632 1.00 0.00 H new ATOM 520 N ARG A 36 6.243 3.461 0.714 1.00 0.00 N ATOM 521 CA ARG A 36 7.484 4.081 0.209 1.00 0.00 C ATOM 522 C ARG A 36 7.487 4.078 -1.326 1.00 0.00 C ATOM 523 O ARG A 36 7.954 5.017 -1.956 1.00 0.00 O ATOM 524 CB ARG A 36 8.738 3.346 0.701 1.00 0.00 C ATOM 525 CG ARG A 36 10.033 4.088 0.460 1.00 0.00 C ATOM 526 CD ARG A 36 11.212 3.322 1.027 1.00 0.00 C ATOM 527 NE ARG A 36 12.451 4.090 0.941 1.00 0.00 N ATOM 528 CZ ARG A 36 13.648 3.691 1.395 1.00 0.00 C ATOM 529 NH1 ARG A 36 13.800 2.473 1.907 1.00 0.00 N ATOM 530 NH2 ARG A 36 14.688 4.512 1.320 1.00 0.00 N ATOM 0 H ARG A 36 5.548 3.309 -0.017 1.00 0.00 H new ATOM 0 HA ARG A 36 7.508 5.102 0.591 1.00 0.00 H new ATOM 0 HB2 ARG A 36 8.636 3.155 1.769 1.00 0.00 H new ATOM 0 HB3 ARG A 36 8.792 2.376 0.208 1.00 0.00 H new ATOM 0 HG2 ARG A 36 10.175 4.241 -0.610 1.00 0.00 H new ATOM 0 HG3 ARG A 36 9.981 5.075 0.919 1.00 0.00 H new ATOM 0 HD2 ARG A 36 11.013 3.068 2.068 1.00 0.00 H new ATOM 0 HD3 ARG A 36 11.329 2.383 0.487 1.00 0.00 H new ATOM 0 HE ARG A 36 12.402 5.008 0.498 1.00 0.00 H new ATOM 0 HH11 ARG A 36 13.004 1.837 1.956 1.00 0.00 H new ATOM 0 HH12 ARG A 36 14.713 2.175 2.251 1.00 0.00 H new ATOM 0 HH21 ARG A 36 14.575 5.443 0.918 1.00 0.00 H new ATOM 0 HH22 ARG A 36 15.600 4.212 1.664 1.00 0.00 H new ATOM 544 N ARG A 37 6.967 3.019 -1.912 1.00 0.00 N ATOM 545 CA ARG A 37 6.982 2.846 -3.356 1.00 0.00 C ATOM 546 C ARG A 37 5.606 3.056 -3.892 1.00 0.00 C ATOM 547 O ARG A 37 5.337 4.114 -4.473 1.00 0.00 O ATOM 548 CB ARG A 37 7.455 1.439 -3.727 1.00 0.00 C ATOM 549 CG ARG A 37 8.776 1.066 -3.109 1.00 0.00 C ATOM 550 CD ARG A 37 9.204 -0.336 -3.493 1.00 0.00 C ATOM 551 NE ARG A 37 10.481 -0.692 -2.866 1.00 0.00 N ATOM 552 CZ ARG A 37 10.847 -1.937 -2.515 1.00 0.00 C ATOM 553 NH1 ARG A 37 10.048 -2.974 -2.764 1.00 0.00 N ATOM 554 NH2 ARG A 37 12.013 -2.136 -1.924 1.00 0.00 N ATOM 555 OXT ARG A 37 4.765 2.178 -3.690 1.00 0.00 O ATOM 0 H ARG A 37 6.522 2.254 -1.405 1.00 0.00 H new ATOM 0 HA ARG A 37 7.670 3.574 -3.787 1.00 0.00 H new ATOM 0 HB2 ARG A 37 6.700 0.717 -3.415 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.537 1.366 -4.811 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.539 1.778 -3.425 1.00 0.00 H new ATOM 0 HG3 ARG A 37 8.703 1.139 -2.024 1.00 0.00 H new ATOM 0 HD2 ARG A 37 8.437 -1.049 -3.191 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.296 -0.407 -4.577 1.00 0.00 H new ATOM 0 HE ARG A 37 11.142 0.063 -2.682 1.00 0.00 H new ATOM 0 HH11 ARG A 37 9.150 -2.827 -3.225 1.00 0.00 H new ATOM 0 HH12 ARG A 37 10.334 -3.915 -2.494 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.631 -1.346 -1.736 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.295 -3.079 -1.656 1.00 0.00 H new