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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.203 X(o=-0.2,f=-0.007) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 54:sc= 0.44 USER MOD Single : A 11 SER OG : rot -147:sc= 0.926 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 27 LYS NZ :NH3+ 173:sc= 0.043 (180deg=0.0341) USER MOD Single : A 29 MET CE :methyl 159:sc= 0 (180deg=-0.116) USER MOD Single : A 30 ASN : amide:sc= -0.346 X(o=-0.35,f=-0.52) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= -0.162 K(o=-0.16,f=-2) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.362 -1.253 -5.882 1.00 0.00 N ATOM 2 CA GLY A 1 -12.389 -2.205 -6.446 1.00 0.00 C ATOM 3 C GLY A 1 -11.201 -2.386 -5.501 1.00 0.00 C ATOM 4 O GLY A 1 -11.265 -3.180 -4.560 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.161 -1.144 -6.538 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.710 -1.612 -4.970 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.903 -0.331 -5.739 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.872 -3.167 -6.619 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -12.039 -1.845 -7.413 1.00 0.00 H new ATOM 9 N VAL A 2 -10.118 -1.647 -5.764 1.00 0.00 N ATOM 10 CA VAL A 2 -8.909 -1.695 -4.903 1.00 0.00 C ATOM 11 C VAL A 2 -8.492 -0.274 -4.455 1.00 0.00 C ATOM 12 O VAL A 2 -7.391 0.212 -4.728 1.00 0.00 O ATOM 13 CB VAL A 2 -7.751 -2.436 -5.624 1.00 0.00 C ATOM 14 CG1 VAL A 2 -7.952 -3.959 -5.604 1.00 0.00 C ATOM 15 CG2 VAL A 2 -7.467 -1.970 -7.065 1.00 0.00 C ATOM 0 H VAL A 2 -10.044 -1.010 -6.557 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.149 -2.260 -4.002 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.870 -2.167 -5.042 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.121 -4.442 -6.118 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.992 -4.307 -4.572 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.886 -4.209 -6.108 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.642 -2.549 -7.479 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.357 -2.118 -7.677 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.201 -0.913 -7.060 1.00 0.00 H new ATOM 25 N GLU A 3 -9.446 0.420 -3.840 1.00 0.00 N ATOM 26 CA GLU A 3 -9.196 1.780 -3.309 1.00 0.00 C ATOM 27 C GLU A 3 -9.957 1.948 -1.987 1.00 0.00 C ATOM 28 O GLU A 3 -10.974 2.648 -1.961 1.00 0.00 O ATOM 29 CB GLU A 3 -9.582 2.870 -4.341 1.00 0.00 C ATOM 30 CG GLU A 3 -8.726 2.883 -5.618 1.00 0.00 C ATOM 31 CD GLU A 3 -9.059 4.070 -6.515 1.00 0.00 C ATOM 32 OE1 GLU A 3 -9.909 4.029 -7.404 1.00 0.00 O ATOM 33 OE2 GLU A 3 -8.303 5.173 -6.214 1.00 0.00 O ATOM 0 H GLU A 3 -10.395 0.077 -3.692 1.00 0.00 H new ATOM 0 HA GLU A 3 -8.130 1.903 -3.119 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.626 2.731 -4.622 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.509 3.846 -3.862 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -7.671 2.918 -5.347 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -8.883 1.956 -6.170 1.00 0.00 H new ATOM 41 N ILE A 4 -9.547 1.267 -0.908 1.00 0.00 N ATOM 42 CA ILE A 4 -10.286 1.448 0.385 1.00 0.00 C ATOM 43 C ILE A 4 -9.363 2.315 1.275 1.00 0.00 C ATOM 44 O ILE A 4 -9.208 2.073 2.474 1.00 0.00 O ATOM 45 CB ILE A 4 -10.618 0.067 1.018 1.00 0.00 C ATOM 46 CG1 ILE A 4 -11.138 -1.017 0.037 1.00 0.00 C ATOM 47 CG2 ILE A 4 -11.632 0.218 2.171 1.00 0.00 C ATOM 48 CD1 ILE A 4 -12.408 -0.661 -0.751 1.00 0.00 C ATOM 0 H ILE A 4 -8.759 0.620 -0.882 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.249 1.941 0.253 1.00 0.00 H new ATOM 0 HB ILE A 4 -9.653 -0.289 1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -10.345 -1.244 -0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -11.329 -1.929 0.603 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -11.847 -0.762 2.597 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -11.213 0.864 2.942 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -12.553 0.659 1.790 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -12.677 -1.492 -1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -13.225 -0.466 -0.056 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.225 0.228 -1.354 1.00 0.00 H new ATOM 60 N ASN A 5 -8.782 3.352 0.675 1.00 0.00 N ATOM 61 CA ASN A 5 -7.682 4.061 1.314 1.00 0.00 C ATOM 62 C ASN A 5 -7.822 5.528 1.740 1.00 0.00 C ATOM 63 O ASN A 5 -8.419 6.375 1.074 1.00 0.00 O ATOM 64 CB ASN A 5 -6.551 3.911 0.265 1.00 0.00 C ATOM 65 CG ASN A 5 -6.552 4.875 -0.938 1.00 0.00 C ATOM 66 OD1 ASN A 5 -6.034 5.988 -0.867 1.00 0.00 O ATOM 67 ND2 ASN A 5 -7.110 4.458 -2.063 1.00 0.00 N ATOM 0 H ASN A 5 -9.051 3.714 -0.240 1.00 0.00 H new ATOM 0 HA ASN A 5 -7.544 3.622 2.302 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -5.598 4.022 0.782 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -6.587 2.893 -0.122 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -7.114 5.062 -2.885 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -7.536 3.532 -2.108 1.00 0.00 H new ATOM 74 N VAL A 6 -7.238 5.758 2.916 1.00 0.00 N ATOM 75 CA VAL A 6 -7.056 7.111 3.476 1.00 0.00 C ATOM 76 C VAL A 6 -5.627 7.121 4.079 1.00 0.00 C ATOM 77 O VAL A 6 -5.403 7.541 5.217 1.00 0.00 O ATOM 78 CB VAL A 6 -8.177 7.546 4.464 1.00 0.00 C ATOM 79 CG1 VAL A 6 -9.502 7.829 3.739 1.00 0.00 C ATOM 80 CG2 VAL A 6 -8.422 6.555 5.618 1.00 0.00 C ATOM 0 H VAL A 6 -6.875 5.015 3.513 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.150 7.871 2.700 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.802 8.467 4.910 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.257 8.129 4.465 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.356 8.630 3.014 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.834 6.928 3.222 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -9.218 6.933 6.260 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.713 5.587 5.211 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.508 6.443 6.201 1.00 0.00 H new ATOM 90 N LYS A 7 -4.663 6.653 3.264 1.00 0.00 N ATOM 91 CA LYS A 7 -3.231 6.521 3.630 1.00 0.00 C ATOM 92 C LYS A 7 -3.062 5.383 4.662 1.00 0.00 C ATOM 93 O LYS A 7 -3.736 5.363 5.697 1.00 0.00 O ATOM 94 CB LYS A 7 -2.603 7.851 4.095 1.00 0.00 C ATOM 95 CG LYS A 7 -2.773 8.942 3.025 1.00 0.00 C ATOM 96 CD LYS A 7 -1.935 10.193 3.321 1.00 0.00 C ATOM 97 CE LYS A 7 -2.096 11.250 2.221 1.00 0.00 C ATOM 98 NZ LYS A 7 -1.276 12.436 2.518 1.00 0.00 N ATOM 0 H LYS A 7 -4.857 6.348 2.310 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.674 6.254 2.732 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -3.071 8.173 5.026 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.544 7.704 4.305 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.488 8.540 2.053 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.825 9.221 2.959 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.236 10.615 4.280 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.885 9.916 3.410 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.802 10.830 1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.144 11.538 2.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.398 13.140 1.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.575 12.846 3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.275 12.160 2.576 1.00 0.00 H new ATOM 111 N CYS A 8 -2.181 4.415 4.375 1.00 0.00 N ATOM 112 CA CYS A 8 -1.995 3.273 5.283 1.00 0.00 C ATOM 113 C CYS A 8 -0.575 2.736 5.116 1.00 0.00 C ATOM 114 O CYS A 8 -0.245 2.097 4.113 1.00 0.00 O ATOM 115 CB CYS A 8 -3.008 2.160 4.980 1.00 0.00 C ATOM 116 SG CYS A 8 -2.650 0.790 6.122 1.00 0.00 S ATOM 0 H CYS A 8 -1.596 4.397 3.539 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.154 3.606 6.309 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.028 2.519 5.116 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.922 1.831 3.944 1.00 0.00 H new ATOM 121 N SER A 9 0.250 2.988 6.131 1.00 0.00 N ATOM 122 CA SER A 9 1.644 2.511 6.111 1.00 0.00 C ATOM 123 C SER A 9 1.828 1.202 6.914 1.00 0.00 C ATOM 124 O SER A 9 2.625 1.144 7.854 1.00 0.00 O ATOM 125 CB SER A 9 2.554 3.668 6.572 1.00 0.00 C ATOM 126 OG SER A 9 2.461 3.899 7.973 1.00 0.00 O ATOM 0 H SER A 9 -0.010 3.510 6.967 1.00 0.00 H new ATOM 0 HA SER A 9 1.933 2.234 5.097 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.588 3.441 6.311 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.282 4.578 6.037 1.00 0.00 H new ATOM 0 HG SER A 9 2.640 3.065 8.455 1.00 0.00 H new ATOM 132 N GLY A 10 1.071 0.144 6.562 1.00 0.00 N ATOM 133 CA GLY A 10 1.261 -1.168 7.184 1.00 0.00 C ATOM 134 C GLY A 10 2.062 -1.875 6.095 1.00 0.00 C ATOM 135 O GLY A 10 1.502 -2.635 5.303 1.00 0.00 O ATOM 0 H GLY A 10 0.333 0.177 5.859 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.806 -1.106 8.126 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.316 -1.668 7.395 1.00 0.00 H new ATOM 139 N SER A 11 3.361 -1.540 6.041 1.00 0.00 N ATOM 140 CA SER A 11 4.284 -2.048 5.003 1.00 0.00 C ATOM 141 C SER A 11 4.144 -3.576 4.837 1.00 0.00 C ATOM 142 O SER A 11 3.372 -3.848 3.945 1.00 0.00 O ATOM 143 CB SER A 11 5.686 -1.490 5.292 1.00 0.00 C ATOM 144 OG SER A 11 5.715 -0.088 5.052 1.00 0.00 O ATOM 0 H SER A 11 3.804 -0.912 6.711 1.00 0.00 H new ATOM 0 HA SER A 11 4.032 -1.687 4.006 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.961 -1.695 6.327 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.422 -1.990 4.662 1.00 0.00 H new ATOM 0 HG SER A 11 6.600 0.168 4.717 1.00 0.00 H new ATOM 150 N PRO A 12 4.708 -4.601 5.506 1.00 0.00 N ATOM 151 CA PRO A 12 4.322 -6.007 5.199 1.00 0.00 C ATOM 152 C PRO A 12 2.837 -6.283 5.536 1.00 0.00 C ATOM 153 O PRO A 12 2.423 -6.695 6.620 1.00 0.00 O ATOM 154 CB PRO A 12 5.407 -6.849 5.876 1.00 0.00 C ATOM 155 CG PRO A 12 6.317 -5.858 6.590 1.00 0.00 C ATOM 156 CD PRO A 12 6.145 -4.628 5.711 1.00 0.00 C ATOM 0 HA PRO A 12 4.312 -6.270 4.141 1.00 0.00 H new ATOM 0 HB2 PRO A 12 4.970 -7.556 6.581 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.964 -7.432 5.143 1.00 0.00 H new ATOM 0 HG2 PRO A 12 6.005 -5.678 7.619 1.00 0.00 H new ATOM 0 HG3 PRO A 12 7.352 -6.199 6.626 1.00 0.00 H new ATOM 0 HD2 PRO A 12 6.504 -3.723 6.201 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.689 -4.719 4.771 1.00 0.00 H new ATOM 164 N GLN A 13 2.098 -5.970 4.469 1.00 0.00 N ATOM 165 CA GLN A 13 0.639 -5.951 4.349 1.00 0.00 C ATOM 166 C GLN A 13 0.308 -5.254 3.006 1.00 0.00 C ATOM 167 O GLN A 13 -0.410 -5.797 2.165 1.00 0.00 O ATOM 168 CB GLN A 13 -0.066 -5.224 5.529 1.00 0.00 C ATOM 169 CG GLN A 13 -0.798 -6.236 6.407 1.00 0.00 C ATOM 170 CD GLN A 13 -1.700 -5.564 7.444 1.00 0.00 C ATOM 171 OE1 GLN A 13 -2.837 -5.191 7.158 1.00 0.00 O ATOM 172 NE2 GLN A 13 -1.209 -5.396 8.660 1.00 0.00 N ATOM 0 H GLN A 13 2.544 -5.700 3.592 1.00 0.00 H new ATOM 0 HA GLN A 13 0.266 -6.975 4.379 1.00 0.00 H new ATOM 0 HB2 GLN A 13 0.669 -4.680 6.123 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -0.772 -4.488 5.143 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.399 -6.892 5.777 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -0.069 -6.865 6.917 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -0.264 -5.712 8.877 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.775 -4.950 9.382 1.00 0.00 H new ATOM 181 N CYS A 14 0.889 -4.070 2.798 1.00 0.00 N ATOM 182 CA CYS A 14 0.784 -3.329 1.541 1.00 0.00 C ATOM 183 C CYS A 14 2.111 -3.613 0.774 1.00 0.00 C ATOM 184 O CYS A 14 2.170 -4.125 -0.351 1.00 0.00 O ATOM 185 CB CYS A 14 0.872 -1.798 1.755 1.00 0.00 C ATOM 186 SG CYS A 14 -0.500 -0.750 2.009 1.00 0.00 S ATOM 0 H CYS A 14 1.451 -3.595 3.505 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.151 -3.615 1.059 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.526 -1.651 2.615 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.396 -1.402 0.885 1.00 0.00 H new ATOM 191 N LEU A 15 3.188 -3.224 1.465 1.00 0.00 N ATOM 192 CA LEU A 15 4.535 -3.310 0.973 1.00 0.00 C ATOM 193 C LEU A 15 5.062 -4.730 0.838 1.00 0.00 C ATOM 194 O LEU A 15 5.973 -4.863 0.034 1.00 0.00 O ATOM 195 CB LEU A 15 5.515 -2.540 1.885 1.00 0.00 C ATOM 196 CG LEU A 15 6.811 -2.103 1.171 1.00 0.00 C ATOM 197 CD1 LEU A 15 6.542 -1.030 0.107 1.00 0.00 C ATOM 198 CD2 LEU A 15 7.842 -1.588 2.182 1.00 0.00 C ATOM 0 H LEU A 15 3.127 -2.833 2.405 1.00 0.00 H new ATOM 0 HA LEU A 15 4.484 -2.868 -0.022 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.013 -1.657 2.280 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.774 -3.168 2.738 1.00 0.00 H new ATOM 0 HG LEU A 15 7.212 -2.983 0.669 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.480 -0.750 -0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.855 -1.424 -0.642 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.099 -0.153 0.579 1.00 0.00 H new ATOM 0 HD21 LEU A 15 8.748 -1.286 1.656 1.00 0.00 H new ATOM 0 HD22 LEU A 15 7.430 -0.732 2.718 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.082 -2.379 2.892 1.00 0.00 H new ATOM 210 N LYS A 16 4.635 -5.790 1.560 1.00 0.00 N ATOM 211 CA LYS A 16 5.222 -7.124 1.233 1.00 0.00 C ATOM 212 C LYS A 16 4.899 -7.401 -0.273 1.00 0.00 C ATOM 213 O LYS A 16 5.852 -7.470 -1.054 1.00 0.00 O ATOM 214 CB LYS A 16 4.851 -8.163 2.308 1.00 0.00 C ATOM 215 CG LYS A 16 4.969 -9.635 1.878 1.00 0.00 C ATOM 216 CD LYS A 16 4.637 -10.590 3.031 1.00 0.00 C ATOM 217 CE LYS A 16 4.753 -12.057 2.605 1.00 0.00 C ATOM 218 NZ LYS A 16 4.426 -12.954 3.727 1.00 0.00 N ATOM 0 H LYS A 16 3.946 -5.768 2.312 1.00 0.00 H new ATOM 0 HA LYS A 16 6.309 -7.178 1.292 1.00 0.00 H new ATOM 0 HB2 LYS A 16 5.490 -8.005 3.177 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.826 -7.978 2.628 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.296 -9.825 1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 16 5.981 -9.831 1.523 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.311 -10.400 3.866 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.625 -10.393 3.386 1.00 0.00 H new ATOM 0 HE2 LYS A 16 4.081 -12.252 1.769 1.00 0.00 H new ATOM 0 HE3 LYS A 16 5.765 -12.260 2.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 4.511 -13.943 3.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 5.084 -12.780 4.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.452 -12.773 4.044 1.00 0.00 H new ATOM 231 N PRO A 17 3.640 -7.406 -0.757 1.00 0.00 N ATOM 232 CA PRO A 17 3.359 -7.526 -2.204 1.00 0.00 C ATOM 233 C PRO A 17 3.983 -6.375 -3.054 1.00 0.00 C ATOM 234 O PRO A 17 4.431 -6.650 -4.168 1.00 0.00 O ATOM 235 CB PRO A 17 1.830 -7.609 -2.225 1.00 0.00 C ATOM 236 CG PRO A 17 1.530 -8.319 -0.905 1.00 0.00 C ATOM 237 CD PRO A 17 2.459 -7.632 0.083 1.00 0.00 C ATOM 0 HA PRO A 17 3.821 -8.391 -2.680 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.369 -6.622 -2.271 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.464 -8.172 -3.083 1.00 0.00 H new ATOM 0 HG2 PRO A 17 0.484 -8.208 -0.618 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.731 -9.388 -0.969 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.040 -6.701 0.465 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.680 -8.260 0.946 1.00 0.00 H new ATOM 245 N CYS A 18 4.039 -5.117 -2.560 1.00 0.00 N ATOM 246 CA CYS A 18 4.726 -4.026 -3.286 1.00 0.00 C ATOM 247 C CYS A 18 6.138 -3.791 -2.685 1.00 0.00 C ATOM 248 O CYS A 18 6.527 -2.652 -2.424 1.00 0.00 O ATOM 249 CB CYS A 18 3.923 -2.713 -3.217 1.00 0.00 C ATOM 250 SG CYS A 18 4.870 -1.401 -4.057 1.00 0.00 S ATOM 0 H CYS A 18 3.622 -4.835 -1.673 1.00 0.00 H new ATOM 0 HA CYS A 18 4.812 -4.327 -4.330 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.950 -2.840 -3.692 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.737 -2.438 -2.179 1.00 0.00 H new ATOM 255 N LYS A 19 6.941 -4.848 -2.467 1.00 0.00 N ATOM 256 CA LYS A 19 8.348 -4.673 -1.974 1.00 0.00 C ATOM 257 C LYS A 19 9.237 -4.385 -3.219 1.00 0.00 C ATOM 258 O LYS A 19 10.246 -5.021 -3.528 1.00 0.00 O ATOM 259 CB LYS A 19 8.813 -5.897 -1.143 1.00 0.00 C ATOM 260 CG LYS A 19 9.047 -5.542 0.337 1.00 0.00 C ATOM 261 CD LYS A 19 9.225 -6.773 1.236 1.00 0.00 C ATOM 262 CE LYS A 19 8.979 -6.415 2.709 1.00 0.00 C ATOM 263 NZ LYS A 19 9.185 -7.588 3.574 1.00 0.00 N ATOM 0 H LYS A 19 6.662 -5.818 -2.616 1.00 0.00 H new ATOM 0 HA LYS A 19 8.425 -3.833 -1.284 1.00 0.00 H new ATOM 0 HB2 LYS A 19 8.064 -6.686 -1.211 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.734 -6.294 -1.569 1.00 0.00 H new ATOM 0 HG2 LYS A 19 9.933 -4.912 0.417 1.00 0.00 H new ATOM 0 HG3 LYS A 19 8.204 -4.954 0.700 1.00 0.00 H new ATOM 0 HD2 LYS A 19 8.533 -7.557 0.928 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.232 -7.172 1.118 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.653 -5.613 3.010 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.963 -6.041 2.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.013 -7.323 4.565 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.525 -8.343 3.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.162 -7.928 3.471 1.00 0.00 H new ATOM 276 N ASP A 20 8.769 -3.339 -3.892 1.00 0.00 N ATOM 277 CA ASP A 20 9.281 -2.861 -5.177 1.00 0.00 C ATOM 278 C ASP A 20 9.421 -1.319 -5.278 1.00 0.00 C ATOM 279 O ASP A 20 10.287 -0.872 -6.034 1.00 0.00 O ATOM 280 CB ASP A 20 8.230 -3.362 -6.204 1.00 0.00 C ATOM 281 CG ASP A 20 8.463 -4.814 -6.630 1.00 0.00 C ATOM 282 OD1 ASP A 20 7.862 -5.768 -6.138 1.00 0.00 O ATOM 283 OD2 ASP A 20 9.415 -4.918 -7.611 1.00 0.00 O ATOM 0 H ASP A 20 7.992 -2.777 -3.546 1.00 0.00 H new ATOM 0 HA ASP A 20 10.292 -3.233 -5.341 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.234 -3.270 -5.772 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.255 -2.721 -7.085 1.00 0.00 H new ATOM 289 N ALA A 21 8.613 -0.500 -4.571 1.00 0.00 N ATOM 290 CA ALA A 21 8.694 0.971 -4.710 1.00 0.00 C ATOM 291 C ALA A 21 9.180 1.688 -3.429 1.00 0.00 C ATOM 292 O ALA A 21 10.383 1.937 -3.322 1.00 0.00 O ATOM 293 CB ALA A 21 7.328 1.463 -5.214 1.00 0.00 C ATOM 0 H ALA A 21 7.908 -0.825 -3.909 1.00 0.00 H new ATOM 0 HA ALA A 21 9.464 1.228 -5.437 1.00 0.00 H new ATOM 0 HB1 ALA A 21 7.351 2.547 -5.328 1.00 0.00 H new ATOM 0 HB2 ALA A 21 7.107 1.001 -6.176 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.555 1.190 -4.495 1.00 0.00 H new ATOM 299 N GLY A 22 8.299 2.045 -2.479 1.00 0.00 N ATOM 300 CA GLY A 22 8.727 2.784 -1.276 1.00 0.00 C ATOM 301 C GLY A 22 8.108 2.234 0.001 1.00 0.00 C ATOM 302 O GLY A 22 8.643 1.326 0.640 1.00 0.00 O ATOM 0 H GLY A 22 7.301 1.838 -2.517 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.813 2.742 -1.196 1.00 0.00 H new ATOM 0 HA3 GLY A 22 8.456 3.834 -1.384 1.00 0.00 H new ATOM 306 N MET A 23 6.986 2.849 0.366 1.00 0.00 N ATOM 307 CA MET A 23 6.241 2.487 1.582 1.00 0.00 C ATOM 308 C MET A 23 4.751 2.498 1.230 1.00 0.00 C ATOM 309 O MET A 23 4.152 1.428 1.091 1.00 0.00 O ATOM 310 CB MET A 23 6.586 3.418 2.771 1.00 0.00 C ATOM 311 CG MET A 23 8.009 3.257 3.317 1.00 0.00 C ATOM 312 SD MET A 23 8.245 1.579 3.936 1.00 0.00 S ATOM 313 CE MET A 23 9.995 1.643 4.359 1.00 0.00 C ATOM 0 H MET A 23 6.564 3.610 -0.166 1.00 0.00 H new ATOM 0 HA MET A 23 6.526 1.490 1.919 1.00 0.00 H new ATOM 0 HB2 MET A 23 6.446 4.453 2.457 1.00 0.00 H new ATOM 0 HB3 MET A 23 5.878 3.231 3.579 1.00 0.00 H new ATOM 0 HG2 MET A 23 8.735 3.470 2.532 1.00 0.00 H new ATOM 0 HG3 MET A 23 8.184 3.977 4.117 1.00 0.00 H new ATOM 0 HE1 MET A 23 10.308 0.679 4.760 1.00 0.00 H new ATOM 0 HE2 MET A 23 10.577 1.871 3.466 1.00 0.00 H new ATOM 0 HE3 MET A 23 10.160 2.418 5.108 1.00 0.00 H new ATOM 323 N ARG A 24 4.149 3.684 1.069 1.00 0.00 N ATOM 324 CA ARG A 24 2.703 3.748 0.775 1.00 0.00 C ATOM 325 C ARG A 24 2.248 5.056 0.072 1.00 0.00 C ATOM 326 O ARG A 24 3.021 5.896 -0.394 1.00 0.00 O ATOM 327 CB ARG A 24 1.956 3.536 2.127 1.00 0.00 C ATOM 328 CG ARG A 24 2.019 4.703 3.131 1.00 0.00 C ATOM 329 CD ARG A 24 0.889 5.742 3.013 1.00 0.00 C ATOM 330 NE ARG A 24 0.991 6.744 4.091 1.00 0.00 N ATOM 331 CZ ARG A 24 1.636 7.912 3.954 1.00 0.00 C ATOM 332 NH1 ARG A 24 2.254 8.272 2.835 1.00 0.00 N ATOM 333 NH2 ARG A 24 1.660 8.741 4.981 1.00 0.00 N ATOM 0 H ARG A 24 4.618 4.587 1.134 1.00 0.00 H new ATOM 0 HA ARG A 24 2.460 2.968 0.053 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.908 3.327 1.910 1.00 0.00 H new ATOM 0 HB3 ARG A 24 2.365 2.648 2.608 1.00 0.00 H new ATOM 0 HG2 ARG A 24 2.007 4.292 4.140 1.00 0.00 H new ATOM 0 HG3 ARG A 24 2.973 5.215 3.007 1.00 0.00 H new ATOM 0 HD2 ARG A 24 0.942 6.237 2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -0.079 5.243 3.064 1.00 0.00 H new ATOM 0 HE ARG A 24 0.548 6.538 4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 24 2.252 7.648 2.028 1.00 0.00 H new ATOM 0 HH12 ARG A 24 2.730 9.172 2.783 1.00 0.00 H new ATOM 0 HH21 ARG A 24 1.195 8.487 5.853 1.00 0.00 H new ATOM 0 HH22 ARG A 24 2.144 9.636 4.903 1.00 0.00 H new ATOM 346 N PHE A 25 0.915 5.106 -0.006 1.00 0.00 N ATOM 347 CA PHE A 25 0.075 6.238 -0.466 1.00 0.00 C ATOM 348 C PHE A 25 -1.409 5.755 -0.503 1.00 0.00 C ATOM 349 O PHE A 25 -2.297 6.609 -0.433 1.00 0.00 O ATOM 350 CB PHE A 25 0.598 6.910 -1.741 1.00 0.00 C ATOM 351 CG PHE A 25 -0.391 7.785 -2.512 1.00 0.00 C ATOM 352 CD1 PHE A 25 -0.666 9.064 -2.081 1.00 0.00 C ATOM 353 CD2 PHE A 25 -1.020 7.299 -3.635 1.00 0.00 C ATOM 354 CE1 PHE A 25 -1.566 9.844 -2.763 1.00 0.00 C ATOM 355 CE2 PHE A 25 -1.920 8.080 -4.317 1.00 0.00 C ATOM 356 CZ PHE A 25 -2.192 9.353 -3.880 1.00 0.00 C ATOM 0 H PHE A 25 0.346 4.305 0.268 1.00 0.00 H new ATOM 0 HA PHE A 25 0.131 7.064 0.243 1.00 0.00 H new ATOM 0 HB2 PHE A 25 1.458 7.524 -1.474 1.00 0.00 H new ATOM 0 HB3 PHE A 25 0.958 6.131 -2.413 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -0.172 9.454 -1.204 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -0.805 6.299 -3.982 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.781 10.845 -2.420 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -2.414 7.693 -5.196 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.899 9.968 -4.416 1.00 0.00 H new ATOM 366 N GLY A 26 -1.719 4.444 -0.575 1.00 0.00 N ATOM 367 CA GLY A 26 -3.121 4.009 -0.573 1.00 0.00 C ATOM 368 C GLY A 26 -3.360 2.516 -0.280 1.00 0.00 C ATOM 369 O GLY A 26 -2.966 1.657 -1.064 1.00 0.00 O ATOM 0 H GLY A 26 -1.034 3.690 -0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.663 4.596 0.168 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.556 4.243 -1.545 1.00 0.00 H new ATOM 373 N LYS A 27 -4.032 2.283 0.857 1.00 0.00 N ATOM 374 CA LYS A 27 -4.519 0.978 1.372 1.00 0.00 C ATOM 375 C LYS A 27 -3.481 -0.137 1.585 1.00 0.00 C ATOM 376 O LYS A 27 -2.635 -0.379 0.730 1.00 0.00 O ATOM 377 CB LYS A 27 -5.629 0.326 0.515 1.00 0.00 C ATOM 378 CG LYS A 27 -6.879 -0.102 1.308 1.00 0.00 C ATOM 379 CD LYS A 27 -6.663 -1.093 2.468 1.00 0.00 C ATOM 380 CE LYS A 27 -7.979 -1.588 3.079 1.00 0.00 C ATOM 381 NZ LYS A 27 -7.724 -2.484 4.219 1.00 0.00 N ATOM 0 H LYS A 27 -4.270 3.047 1.489 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.882 1.319 2.342 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.930 1.028 -0.262 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.216 -0.548 0.012 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -7.349 0.795 1.711 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -7.588 -0.546 0.610 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.091 -1.948 2.108 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.066 -0.613 3.243 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.576 -0.737 3.407 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -8.562 -2.113 2.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.623 -2.712 4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.279 -3.361 3.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.089 -2.013 4.895 1.00 0.00 H new ATOM 394 N CYS A 28 -3.667 -0.893 2.666 1.00 0.00 N ATOM 395 CA CYS A 28 -2.834 -2.059 3.008 1.00 0.00 C ATOM 396 C CYS A 28 -3.716 -3.321 3.069 1.00 0.00 C ATOM 397 O CYS A 28 -4.404 -3.563 4.063 1.00 0.00 O ATOM 398 CB CYS A 28 -2.131 -1.712 4.335 1.00 0.00 C ATOM 399 SG CYS A 28 -3.325 -0.990 5.488 1.00 0.00 S ATOM 0 H CYS A 28 -4.410 -0.715 3.342 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.072 -2.280 2.261 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.689 -2.609 4.769 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.316 -1.011 4.154 1.00 0.00 H new ATOM 404 N MET A 29 -3.683 -4.109 1.975 1.00 0.00 N ATOM 405 CA MET A 29 -4.473 -5.374 1.831 1.00 0.00 C ATOM 406 C MET A 29 -5.889 -5.044 1.305 1.00 0.00 C ATOM 407 O MET A 29 -6.622 -4.232 1.866 1.00 0.00 O ATOM 408 CB MET A 29 -4.478 -6.320 3.047 1.00 0.00 C ATOM 409 CG MET A 29 -3.064 -6.847 3.313 1.00 0.00 C ATOM 410 SD MET A 29 -3.158 -8.219 4.481 1.00 0.00 S ATOM 411 CE MET A 29 -1.872 -9.301 3.831 1.00 0.00 C ATOM 0 H MET A 29 -3.110 -3.896 1.158 1.00 0.00 H new ATOM 0 HA MET A 29 -3.942 -5.975 1.093 1.00 0.00 H new ATOM 0 HB2 MET A 29 -4.849 -5.792 3.926 1.00 0.00 H new ATOM 0 HB3 MET A 29 -5.157 -7.154 2.866 1.00 0.00 H new ATOM 0 HG2 MET A 29 -2.604 -7.177 2.382 1.00 0.00 H new ATOM 0 HG3 MET A 29 -2.436 -6.052 3.715 1.00 0.00 H new ATOM 0 HE1 MET A 29 -1.544 -9.987 4.612 1.00 0.00 H new ATOM 0 HE2 MET A 29 -2.267 -9.871 2.990 1.00 0.00 H new ATOM 0 HE3 MET A 29 -1.026 -8.701 3.497 1.00 0.00 H new ATOM 421 N ASN A 30 -6.246 -5.748 0.218 1.00 0.00 N ATOM 422 CA ASN A 30 -7.453 -5.483 -0.629 1.00 0.00 C ATOM 423 C ASN A 30 -6.655 -4.798 -1.759 1.00 0.00 C ATOM 424 O ASN A 30 -6.438 -5.364 -2.833 1.00 0.00 O ATOM 425 CB ASN A 30 -8.673 -4.651 -0.138 1.00 0.00 C ATOM 426 CG ASN A 30 -9.366 -5.214 1.110 1.00 0.00 C ATOM 427 OD1 ASN A 30 -9.177 -6.361 1.512 1.00 0.00 O ATOM 428 ND2 ASN A 30 -10.202 -4.406 1.739 1.00 0.00 N ATOM 0 H ASN A 30 -5.698 -6.541 -0.117 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.054 -6.377 -0.795 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.342 -3.634 0.073 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.402 -4.588 -0.946 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.699 -4.731 2.568 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.350 -3.457 1.395 1.00 0.00 H new ATOM 435 N ARG A 31 -6.203 -3.572 -1.453 1.00 0.00 N ATOM 436 CA ARG A 31 -5.210 -2.881 -2.259 1.00 0.00 C ATOM 437 C ARG A 31 -3.991 -3.026 -1.337 1.00 0.00 C ATOM 438 O ARG A 31 -3.952 -2.574 -0.196 1.00 0.00 O ATOM 439 CB ARG A 31 -5.503 -1.399 -2.519 1.00 0.00 C ATOM 440 CG ARG A 31 -4.280 -0.466 -2.715 1.00 0.00 C ATOM 441 CD ARG A 31 -3.474 -0.787 -3.988 1.00 0.00 C ATOM 442 NE ARG A 31 -4.220 -0.597 -5.246 1.00 0.00 N ATOM 443 CZ ARG A 31 -3.641 -0.721 -6.448 1.00 0.00 C ATOM 444 NH1 ARG A 31 -2.357 -1.030 -6.601 1.00 0.00 N ATOM 445 NH2 ARG A 31 -4.371 -0.522 -7.528 1.00 0.00 N ATOM 0 H ARG A 31 -6.520 -3.042 -0.641 1.00 0.00 H new ATOM 0 HA ARG A 31 -5.128 -3.287 -3.267 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -6.130 -1.328 -3.408 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -6.090 -1.018 -1.684 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -4.623 0.568 -2.760 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -3.625 -0.548 -1.847 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.585 -0.157 -4.009 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.132 -1.820 -3.936 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.212 -0.363 -5.199 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.768 -1.184 -5.782 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.961 -1.113 -7.537 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.358 -0.279 -7.439 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -3.949 -0.612 -8.452 1.00 0.00 H new ATOM 458 N LYS A 32 -2.954 -3.534 -1.951 1.00 0.00 N ATOM 459 CA LYS A 32 -1.630 -3.760 -1.331 1.00 0.00 C ATOM 460 C LYS A 32 -1.011 -2.490 -1.925 1.00 0.00 C ATOM 461 O LYS A 32 -0.984 -2.300 -3.146 1.00 0.00 O ATOM 462 CB LYS A 32 -1.124 -5.184 -1.655 1.00 0.00 C ATOM 463 CG LYS A 32 -2.279 -6.222 -1.571 1.00 0.00 C ATOM 464 CD LYS A 32 -1.893 -7.626 -1.119 1.00 0.00 C ATOM 465 CE LYS A 32 -3.113 -8.551 -1.028 1.00 0.00 C ATOM 466 NZ LYS A 32 -2.714 -9.891 -0.569 1.00 0.00 N ATOM 0 H LYS A 32 -2.987 -3.819 -2.930 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.457 -3.824 -0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.689 -5.200 -2.654 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.332 -5.459 -0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -3.035 -5.838 -0.886 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -2.746 -6.295 -2.553 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -1.169 -8.047 -1.817 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -1.404 -7.573 -0.146 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -3.846 -8.129 -0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.595 -8.623 -2.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.553 -10.503 -0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -2.032 -10.299 -1.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.275 -9.819 0.371 1.00 0.00 H new ATOM 479 N CYS A 33 -0.442 -1.662 -1.043 1.00 0.00 N ATOM 480 CA CYS A 33 -0.298 -0.221 -1.375 1.00 0.00 C ATOM 481 C CYS A 33 -0.030 0.289 -2.805 1.00 0.00 C ATOM 482 O CYS A 33 0.595 -0.323 -3.674 1.00 0.00 O ATOM 483 CB CYS A 33 0.760 0.523 -0.508 1.00 0.00 C ATOM 484 SG CYS A 33 0.126 0.921 1.143 1.00 0.00 S ATOM 0 H CYS A 33 -0.084 -1.938 -0.129 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.345 0.002 -1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.652 -0.096 -0.414 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.061 1.441 -1.012 1.00 0.00 H new ATOM 489 N HIS A 34 -0.450 1.561 -2.913 1.00 0.00 N ATOM 490 CA HIS A 34 -0.191 2.399 -4.097 1.00 0.00 C ATOM 491 C HIS A 34 1.043 3.042 -3.438 1.00 0.00 C ATOM 492 O HIS A 34 0.948 3.972 -2.644 1.00 0.00 O ATOM 493 CB HIS A 34 -1.256 3.492 -4.366 1.00 0.00 C ATOM 494 CG HIS A 34 -2.655 3.031 -4.764 1.00 0.00 C ATOM 495 ND1 HIS A 34 -3.656 2.752 -3.844 1.00 0.00 N ATOM 496 CD2 HIS A 34 -3.167 3.015 -6.071 1.00 0.00 C ATOM 497 CE1 HIS A 34 -4.706 2.555 -4.707 1.00 0.00 C ATOM 498 NE2 HIS A 34 -4.516 2.705 -6.054 1.00 0.00 N ATOM 0 H HIS A 34 -0.979 2.037 -2.182 1.00 0.00 H new ATOM 0 HA HIS A 34 -0.135 1.894 -5.061 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -1.346 4.102 -3.467 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -0.879 4.142 -5.156 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -2.591 3.216 -6.962 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -5.678 2.283 -4.324 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -5.178 2.614 -6.824 1.00 0.00 H new ATOM 506 N CYS A 35 2.208 2.464 -3.725 1.00 0.00 N ATOM 507 CA CYS A 35 3.438 2.819 -3.004 1.00 0.00 C ATOM 508 C CYS A 35 4.214 3.938 -3.703 1.00 0.00 C ATOM 509 O CYS A 35 5.106 3.718 -4.523 1.00 0.00 O ATOM 510 CB CYS A 35 4.201 1.486 -2.836 1.00 0.00 C ATOM 511 SG CYS A 35 3.897 0.349 -4.228 1.00 0.00 S ATOM 0 H CYS A 35 2.330 1.753 -4.446 1.00 0.00 H new ATOM 0 HA CYS A 35 3.247 3.255 -2.024 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.270 1.687 -2.758 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.897 1.009 -1.904 1.00 0.00 H new ATOM 516 N THR A 36 3.786 5.162 -3.369 1.00 0.00 N ATOM 517 CA THR A 36 4.425 6.380 -3.919 1.00 0.00 C ATOM 518 C THR A 36 4.537 7.398 -2.758 1.00 0.00 C ATOM 519 O THR A 36 3.661 8.255 -2.624 1.00 0.00 O ATOM 520 CB THR A 36 3.691 6.878 -5.192 1.00 0.00 C ATOM 521 OG1 THR A 36 4.317 8.072 -5.644 1.00 0.00 O ATOM 522 CG2 THR A 36 2.188 7.157 -5.047 1.00 0.00 C ATOM 0 H THR A 36 3.011 5.342 -2.730 1.00 0.00 H new ATOM 0 HA THR A 36 5.434 6.190 -4.284 1.00 0.00 H new ATOM 0 HB THR A 36 3.768 6.051 -5.897 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.862 8.395 -6.450 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.788 7.499 -6.001 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.676 6.243 -4.745 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.032 7.927 -4.292 1.00 0.00 H new ATOM 530 N PRO A 37 5.577 7.368 -1.897 1.00 0.00 N ATOM 531 CA PRO A 37 5.676 8.296 -0.757 1.00 0.00 C ATOM 532 C PRO A 37 6.235 9.684 -1.144 1.00 0.00 C ATOM 533 O PRO A 37 5.551 10.695 -0.995 1.00 0.00 O ATOM 534 CB PRO A 37 6.542 7.514 0.246 1.00 0.00 C ATOM 535 CG PRO A 37 6.969 6.209 -0.433 1.00 0.00 C ATOM 536 CD PRO A 37 6.629 6.345 -1.912 1.00 0.00 C ATOM 0 HA PRO A 37 4.708 8.567 -0.336 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.415 8.099 0.536 1.00 0.00 H new ATOM 0 HB3 PRO A 37 5.981 7.306 1.157 1.00 0.00 H new ATOM 0 HG2 PRO A 37 8.036 6.035 -0.297 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.449 5.358 0.006 1.00 0.00 H new ATOM 0 HD2 PRO A 37 7.492 6.657 -2.501 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.276 5.405 -2.337 1.00 0.00 H new HETATM 544 N NH2 A 38 7.461 9.779 -1.645 1.00 0.00 N TER 547 NH2 A 38