USER MOD reduce.3.24.130724 H: found=0, std=0, add=281, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 281 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 10 SER OG : rot -61:sc= 1.23 USER MOD Set 1.2: A 26 LYS NZ :NH3+ 172:sc= 1.19 (180deg=-0.0842) USER MOD Single : A 1 VAL N :NH3+ 143:sc= -0.231 (180deg=-0.38) USER MOD Single : A 4 ASN : amide:sc= -0.046 X(o=-0.046,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.382 K(o=-0.38,f=-2!) USER MOD Single : A 12 GLN : amide:sc= -1.83 K(o=-1.8,f=-3) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.0822 (180deg=-0.448) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 159:sc= -1.38 (180deg=-3.24) USER MOD Single : A 29 ASN : amide:sc= -6.19! K(o=-6.2!,f=-1.4) USER MOD Single : A 31 LYS NZ :NH3+ -172:sc=-0.00306 (180deg=-0.0752) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -166:sc= -0.992 (180deg=-1.67) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.916 -8.497 -3.736 1.00 0.00 N ATOM 2 CA VAL A 1 -5.351 -7.130 -3.720 1.00 0.00 C ATOM 3 C VAL A 1 -3.831 -7.170 -3.748 1.00 0.00 C ATOM 4 O VAL A 1 -3.233 -8.242 -3.820 1.00 0.00 O ATOM 5 CB VAL A 1 -5.802 -6.336 -2.475 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.285 -6.020 -2.543 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.475 -7.104 -1.203 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.761 -8.530 -3.131 1.00 0.00 H new ATOM 0 H2 VAL A 1 -6.176 -8.754 -4.710 1.00 0.00 H new ATOM 0 H3 VAL A 1 -5.208 -9.170 -3.378 1.00 0.00 H new ATOM 0 HA VAL A 1 -5.725 -6.629 -4.613 1.00 0.00 H new ATOM 0 HB VAL A 1 -5.255 -5.393 -2.457 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -7.579 -5.460 -1.655 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.490 -5.423 -3.432 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.853 -6.949 -2.591 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -5.800 -6.528 -0.337 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.991 -8.064 -1.215 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -4.399 -7.270 -1.145 1.00 0.00 H new ATOM 19 N GLY A 2 -3.218 -5.997 -3.687 1.00 0.00 N ATOM 20 CA GLY A 2 -1.774 -5.904 -3.728 1.00 0.00 C ATOM 21 C GLY A 2 -1.291 -5.311 -5.033 1.00 0.00 C ATOM 22 O GLY A 2 -1.541 -5.871 -6.101 1.00 0.00 O ATOM 0 H GLY A 2 -3.700 -5.101 -3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.425 -5.290 -2.898 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -1.341 -6.896 -3.596 1.00 0.00 H new ATOM 26 N ILE A 3 -0.613 -4.172 -4.963 1.00 0.00 N ATOM 27 CA ILE A 3 -0.172 -3.481 -6.167 1.00 0.00 C ATOM 28 C ILE A 3 1.329 -3.674 -6.371 1.00 0.00 C ATOM 29 O ILE A 3 2.009 -4.248 -5.520 1.00 0.00 O ATOM 30 CB ILE A 3 -0.497 -1.967 -6.091 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.672 -1.186 -5.479 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.768 -1.748 -5.281 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.362 0.265 -5.193 1.00 0.00 C ATOM 0 H ILE A 3 -0.358 -3.710 -4.090 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.709 -3.910 -7.013 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.655 -1.596 -7.104 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.973 -1.672 -4.551 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.524 -1.238 -6.157 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -1.989 -0.682 -5.232 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.598 -2.269 -5.758 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.628 -2.136 -4.272 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.240 0.746 -4.762 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.091 0.769 -6.121 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.468 0.328 -4.490 1.00 0.00 H new ATOM 45 N ASN A 4 1.836 -3.179 -7.488 1.00 0.00 N ATOM 46 CA ASN A 4 3.260 -3.260 -7.786 1.00 0.00 C ATOM 47 C ASN A 4 3.870 -1.880 -7.614 1.00 0.00 C ATOM 48 O ASN A 4 3.633 -0.984 -8.426 1.00 0.00 O ATOM 49 CB ASN A 4 3.493 -3.774 -9.210 1.00 0.00 C ATOM 50 CG ASN A 4 4.965 -3.967 -9.527 1.00 0.00 C ATOM 51 OD1 ASN A 4 5.524 -5.042 -9.306 1.00 0.00 O ATOM 52 ND2 ASN A 4 5.606 -2.934 -10.053 1.00 0.00 N ATOM 0 H ASN A 4 1.282 -2.715 -8.207 1.00 0.00 H new ATOM 0 HA ASN A 4 3.734 -3.964 -7.101 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.970 -4.721 -9.341 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.061 -3.070 -9.922 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.595 -3.014 -10.289 1.00 0.00 H new ATOM 0 HD22 ASN A 4 5.110 -2.059 -10.222 1.00 0.00 H new ATOM 59 N VAL A 5 4.638 -1.702 -6.552 1.00 0.00 N ATOM 60 CA VAL A 5 5.110 -0.380 -6.179 1.00 0.00 C ATOM 61 C VAL A 5 6.393 -0.485 -5.355 1.00 0.00 C ATOM 62 O VAL A 5 6.910 -1.579 -5.136 1.00 0.00 O ATOM 63 CB VAL A 5 4.013 0.356 -5.370 1.00 0.00 C ATOM 64 CG1 VAL A 5 4.045 -0.053 -3.908 1.00 0.00 C ATOM 65 CG2 VAL A 5 4.110 1.869 -5.527 1.00 0.00 C ATOM 0 H VAL A 5 4.947 -2.453 -5.935 1.00 0.00 H new ATOM 0 HA VAL A 5 5.328 0.187 -7.084 1.00 0.00 H new ATOM 0 HB VAL A 5 3.049 0.054 -5.780 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.264 0.479 -3.364 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.876 -1.127 -3.827 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.017 0.195 -3.482 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.323 2.347 -4.944 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.082 2.210 -5.172 1.00 0.00 H new ATOM 0 HG23 VAL A 5 3.994 2.134 -6.578 1.00 0.00 H new ATOM 75 N ASP A 6 6.890 0.652 -4.898 1.00 0.00 N ATOM 76 CA ASP A 6 8.100 0.691 -4.095 1.00 0.00 C ATOM 77 C ASP A 6 7.811 1.355 -2.767 1.00 0.00 C ATOM 78 O ASP A 6 7.634 2.570 -2.694 1.00 0.00 O ATOM 79 CB ASP A 6 9.216 1.468 -4.782 1.00 0.00 C ATOM 80 CG ASP A 6 9.587 0.930 -6.147 1.00 0.00 C ATOM 81 OD1 ASP A 6 10.469 0.053 -6.229 1.00 0.00 O ATOM 82 OD2 ASP A 6 9.011 1.400 -7.151 1.00 0.00 O ATOM 0 H ASP A 6 6.471 1.566 -5.071 1.00 0.00 H new ATOM 0 HA ASP A 6 8.426 -0.340 -3.954 1.00 0.00 H new ATOM 0 HB2 ASP A 6 8.911 2.510 -4.883 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.100 1.455 -4.145 1.00 0.00 H new ATOM 87 N CYS A 7 7.743 0.557 -1.731 1.00 0.00 N ATOM 88 CA CYS A 7 7.507 1.065 -0.389 1.00 0.00 C ATOM 89 C CYS A 7 8.806 1.344 0.324 1.00 0.00 C ATOM 90 O CYS A 7 9.827 0.701 0.073 1.00 0.00 O ATOM 91 CB CYS A 7 6.706 0.074 0.438 1.00 0.00 C ATOM 92 SG CYS A 7 6.987 -1.664 -0.027 1.00 0.00 S ATOM 0 H CYS A 7 7.848 -0.456 -1.785 1.00 0.00 H new ATOM 0 HA CYS A 7 6.944 1.992 -0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.959 0.205 1.490 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.645 0.302 0.334 1.00 0.00 H new ATOM 97 N LYS A 8 8.757 2.314 1.207 1.00 0.00 N ATOM 98 CA LYS A 8 9.854 2.567 2.112 1.00 0.00 C ATOM 99 C LYS A 8 9.628 1.776 3.391 1.00 0.00 C ATOM 100 O LYS A 8 10.572 1.303 4.015 1.00 0.00 O ATOM 101 CB LYS A 8 9.966 4.065 2.402 1.00 0.00 C ATOM 102 CG LYS A 8 10.116 4.901 1.142 1.00 0.00 C ATOM 103 CD LYS A 8 10.100 6.392 1.440 1.00 0.00 C ATOM 104 CE LYS A 8 11.304 6.823 2.258 1.00 0.00 C ATOM 105 NZ LYS A 8 11.338 8.295 2.456 1.00 0.00 N ATOM 0 H LYS A 8 7.963 2.945 1.318 1.00 0.00 H new ATOM 0 HA LYS A 8 10.792 2.248 1.658 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.080 4.392 2.946 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.822 4.241 3.053 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.050 4.641 0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 8 9.309 4.661 0.450 1.00 0.00 H new ATOM 0 HD2 LYS A 8 10.081 6.948 0.503 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.187 6.644 1.979 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.281 6.326 3.228 1.00 0.00 H new ATOM 0 HE3 LYS A 8 12.217 6.502 1.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.174 8.550 3.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.385 8.769 1.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 10.478 8.598 2.957 1.00 0.00 H new ATOM 119 N HIS A 9 8.355 1.631 3.766 1.00 0.00 N ATOM 120 CA HIS A 9 7.978 0.886 4.974 1.00 0.00 C ATOM 121 C HIS A 9 6.616 0.235 4.789 1.00 0.00 C ATOM 122 O HIS A 9 5.874 0.579 3.866 1.00 0.00 O ATOM 123 CB HIS A 9 7.901 1.809 6.198 1.00 0.00 C ATOM 124 CG HIS A 9 9.086 2.698 6.364 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.147 3.948 5.802 1.00 0.00 N ATOM 126 CD2 HIS A 9 10.280 2.497 6.967 1.00 0.00 C ATOM 127 CE1 HIS A 9 10.322 4.474 6.034 1.00 0.00 C ATOM 128 NE2 HIS A 9 11.035 3.621 6.746 1.00 0.00 N ATOM 0 H HIS A 9 7.565 2.020 3.251 1.00 0.00 H new ATOM 0 HA HIS A 9 8.745 0.129 5.137 1.00 0.00 H new ATOM 0 HB2 HIS A 9 7.006 2.426 6.119 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.790 1.198 7.094 1.00 0.00 H new ATOM 0 HD2 HIS A 9 10.582 1.618 7.518 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.654 5.445 5.699 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.988 3.772 7.077 1.00 0.00 H new ATOM 137 N SER A 10 6.288 -0.687 5.680 1.00 0.00 N ATOM 138 CA SER A 10 4.982 -1.330 5.688 1.00 0.00 C ATOM 139 C SER A 10 3.972 -0.441 6.406 1.00 0.00 C ATOM 140 O SER A 10 3.440 -0.800 7.457 1.00 0.00 O ATOM 141 CB SER A 10 5.075 -2.700 6.370 1.00 0.00 C ATOM 142 OG SER A 10 3.818 -3.351 6.392 1.00 0.00 O ATOM 0 H SER A 10 6.916 -1.010 6.416 1.00 0.00 H new ATOM 0 HA SER A 10 4.648 -1.478 4.661 1.00 0.00 H new ATOM 0 HB2 SER A 10 5.800 -3.322 5.844 1.00 0.00 H new ATOM 0 HB3 SER A 10 5.441 -2.577 7.389 1.00 0.00 H new ATOM 0 HG SER A 10 3.178 -2.809 6.899 1.00 0.00 H new ATOM 148 N GLY A 11 3.720 0.723 5.830 1.00 0.00 N ATOM 149 CA GLY A 11 2.795 1.657 6.429 1.00 0.00 C ATOM 150 C GLY A 11 2.605 2.892 5.579 1.00 0.00 C ATOM 151 O GLY A 11 1.485 3.338 5.369 1.00 0.00 O ATOM 0 H GLY A 11 4.141 1.037 4.956 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.832 1.168 6.578 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.161 1.948 7.414 1.00 0.00 H new ATOM 155 N GLN A 12 3.701 3.432 5.062 1.00 0.00 N ATOM 156 CA GLN A 12 3.642 4.647 4.252 1.00 0.00 C ATOM 157 C GLN A 12 3.214 4.355 2.817 1.00 0.00 C ATOM 158 O GLN A 12 3.252 5.232 1.954 1.00 0.00 O ATOM 159 CB GLN A 12 4.991 5.369 4.278 1.00 0.00 C ATOM 160 CG GLN A 12 6.191 4.500 3.920 1.00 0.00 C ATOM 161 CD GLN A 12 6.283 4.160 2.447 1.00 0.00 C ATOM 162 OE1 GLN A 12 5.884 3.079 2.022 1.00 0.00 O ATOM 163 NE2 GLN A 12 6.783 5.090 1.658 1.00 0.00 N ATOM 0 H GLN A 12 4.639 3.052 5.187 1.00 0.00 H new ATOM 0 HA GLN A 12 2.884 5.298 4.688 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.950 6.210 3.585 1.00 0.00 H new ATOM 0 HB3 GLN A 12 5.145 5.784 5.274 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.103 5.015 4.222 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.142 3.575 4.494 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.103 5.975 2.052 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.850 4.925 0.654 1.00 0.00 H new ATOM 172 N CYS A 13 2.780 3.129 2.577 1.00 0.00 N ATOM 173 CA CYS A 13 2.343 2.713 1.247 1.00 0.00 C ATOM 174 C CYS A 13 0.877 3.089 1.064 1.00 0.00 C ATOM 175 O CYS A 13 0.206 2.650 0.135 1.00 0.00 O ATOM 176 CB CYS A 13 2.543 1.205 1.059 1.00 0.00 C ATOM 177 SG CYS A 13 2.530 0.661 -0.683 1.00 0.00 S ATOM 0 H CYS A 13 2.719 2.399 3.287 1.00 0.00 H new ATOM 0 HA CYS A 13 2.943 3.223 0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.492 0.916 1.511 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.758 0.675 1.599 1.00 0.00 H new ATOM 182 N LEU A 14 0.406 3.929 1.971 1.00 0.00 N ATOM 183 CA LEU A 14 -0.970 4.391 1.989 1.00 0.00 C ATOM 184 C LEU A 14 -1.338 5.137 0.715 1.00 0.00 C ATOM 185 O LEU A 14 -2.365 4.862 0.101 1.00 0.00 O ATOM 186 CB LEU A 14 -1.160 5.310 3.186 1.00 0.00 C ATOM 187 CG LEU A 14 -1.008 4.638 4.547 1.00 0.00 C ATOM 188 CD1 LEU A 14 -1.233 5.640 5.663 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.953 3.454 4.677 1.00 0.00 C ATOM 0 H LEU A 14 0.976 4.313 2.724 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.622 3.520 2.059 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.439 6.124 3.117 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -2.152 5.757 3.127 1.00 0.00 H new ATOM 0 HG LEU A 14 0.011 4.260 4.630 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.121 5.143 6.626 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.502 6.445 5.582 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.238 6.054 5.583 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -1.825 2.992 5.656 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.982 3.796 4.569 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.730 2.723 3.899 1.00 0.00 H new ATOM 201 N LYS A 15 -0.487 6.077 0.334 1.00 0.00 N ATOM 202 CA LYS A 15 -0.730 6.943 -0.802 1.00 0.00 C ATOM 203 C LYS A 15 -1.020 6.164 -2.099 1.00 0.00 C ATOM 204 O LYS A 15 -2.067 6.379 -2.715 1.00 0.00 O ATOM 205 CB LYS A 15 0.454 7.897 -0.974 1.00 0.00 C ATOM 206 CG LYS A 15 0.439 8.629 -2.292 1.00 0.00 C ATOM 207 CD LYS A 15 1.677 9.491 -2.483 1.00 0.00 C ATOM 208 CE LYS A 15 1.741 10.623 -1.469 1.00 0.00 C ATOM 209 NZ LYS A 15 2.977 11.430 -1.627 1.00 0.00 N ATOM 0 H LYS A 15 0.397 6.259 0.810 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.633 7.518 -0.598 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.448 8.624 -0.162 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.383 7.333 -0.890 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.372 7.907 -3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.451 9.256 -2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.569 8.871 -2.392 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.679 9.906 -3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.869 11.266 -1.585 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.701 10.211 -0.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.987 12.192 -0.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.809 10.821 -1.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.002 11.843 -2.581 1.00 0.00 H new ATOM 223 N PRO A 16 -0.133 5.245 -2.548 1.00 0.00 N ATOM 224 CA PRO A 16 -0.378 4.494 -3.782 1.00 0.00 C ATOM 225 C PRO A 16 -1.489 3.467 -3.607 1.00 0.00 C ATOM 226 O PRO A 16 -2.190 3.121 -4.557 1.00 0.00 O ATOM 227 CB PRO A 16 0.959 3.807 -4.056 1.00 0.00 C ATOM 228 CG PRO A 16 1.582 3.653 -2.718 1.00 0.00 C ATOM 229 CD PRO A 16 1.149 4.857 -1.919 1.00 0.00 C ATOM 0 HA PRO A 16 -0.707 5.136 -4.599 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.816 2.841 -4.540 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.584 4.406 -4.718 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.257 2.729 -2.240 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.668 3.606 -2.796 1.00 0.00 H new ATOM 0 HD2 PRO A 16 1.021 4.614 -0.864 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.883 5.661 -1.974 1.00 0.00 H new ATOM 237 N CYS A 17 -1.653 3.001 -2.379 1.00 0.00 N ATOM 238 CA CYS A 17 -2.698 2.047 -2.049 1.00 0.00 C ATOM 239 C CYS A 17 -4.066 2.720 -2.134 1.00 0.00 C ATOM 240 O CYS A 17 -5.057 2.106 -2.532 1.00 0.00 O ATOM 241 CB CYS A 17 -2.461 1.487 -0.648 1.00 0.00 C ATOM 242 SG CYS A 17 -3.621 0.180 -0.160 1.00 0.00 S ATOM 0 H CYS A 17 -1.069 3.272 -1.588 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.674 1.224 -2.764 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.446 1.094 -0.593 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.527 2.302 0.072 1.00 0.00 H new ATOM 247 N LYS A 18 -4.102 3.997 -1.776 1.00 0.00 N ATOM 248 CA LYS A 18 -5.313 4.790 -1.854 1.00 0.00 C ATOM 249 C LYS A 18 -5.641 5.091 -3.307 1.00 0.00 C ATOM 250 O LYS A 18 -6.807 5.119 -3.704 1.00 0.00 O ATOM 251 CB LYS A 18 -5.116 6.083 -1.069 1.00 0.00 C ATOM 252 CG LYS A 18 -6.242 7.082 -1.221 1.00 0.00 C ATOM 253 CD LYS A 18 -5.921 8.359 -0.471 1.00 0.00 C ATOM 254 CE LYS A 18 -6.928 9.459 -0.767 1.00 0.00 C ATOM 255 NZ LYS A 18 -6.944 9.825 -2.210 1.00 0.00 N ATOM 0 H LYS A 18 -3.292 4.508 -1.425 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.146 4.235 -1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.003 5.839 -0.013 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.185 6.551 -1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -6.400 7.303 -2.277 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -7.170 6.654 -0.842 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -5.908 8.157 0.600 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -4.922 8.699 -0.744 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.923 9.131 -0.465 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.688 10.340 -0.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.381 10.762 -2.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.970 9.850 -2.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.493 9.119 -2.741 1.00 0.00 H new ATOM 269 N LYS A 19 -4.597 5.301 -4.099 1.00 0.00 N ATOM 270 CA LYS A 19 -4.750 5.520 -5.529 1.00 0.00 C ATOM 271 C LYS A 19 -5.298 4.258 -6.187 1.00 0.00 C ATOM 272 O LYS A 19 -6.052 4.322 -7.160 1.00 0.00 O ATOM 273 CB LYS A 19 -3.405 5.901 -6.151 1.00 0.00 C ATOM 274 CG LYS A 19 -3.506 6.364 -7.594 1.00 0.00 C ATOM 275 CD LYS A 19 -2.134 6.631 -8.190 1.00 0.00 C ATOM 276 CE LYS A 19 -2.242 7.168 -9.608 1.00 0.00 C ATOM 277 NZ LYS A 19 -0.914 7.272 -10.268 1.00 0.00 N ATOM 0 H LYS A 19 -3.631 5.324 -3.772 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.451 6.338 -5.692 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -2.952 6.694 -5.556 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -2.736 5.042 -6.101 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -4.020 5.606 -8.185 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.109 7.271 -7.645 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.598 7.348 -7.568 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.550 5.710 -8.191 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.888 6.515 -10.195 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.715 8.150 -9.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.034 7.642 -11.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.305 7.915 -9.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.473 6.331 -10.311 1.00 0.00 H new ATOM 291 N ALA A 20 -4.923 3.110 -5.633 1.00 0.00 N ATOM 292 CA ALA A 20 -5.413 1.834 -6.116 1.00 0.00 C ATOM 293 C ALA A 20 -6.848 1.612 -5.645 1.00 0.00 C ATOM 294 O ALA A 20 -7.699 1.148 -6.402 1.00 0.00 O ATOM 295 CB ALA A 20 -4.507 0.709 -5.647 1.00 0.00 C ATOM 0 H ALA A 20 -4.278 3.042 -4.846 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.407 1.841 -7.206 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -4.887 -0.243 -6.017 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.499 0.870 -6.029 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.483 0.691 -4.557 1.00 0.00 H new ATOM 301 N GLY A 21 -7.105 1.956 -4.385 1.00 0.00 N ATOM 302 CA GLY A 21 -8.461 1.935 -3.875 1.00 0.00 C ATOM 303 C GLY A 21 -8.634 1.077 -2.640 1.00 0.00 C ATOM 304 O GLY A 21 -9.733 0.594 -2.371 1.00 0.00 O ATOM 0 H GLY A 21 -6.398 2.248 -3.711 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.769 2.955 -3.644 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.128 1.570 -4.656 1.00 0.00 H new ATOM 308 N MET A 22 -7.568 0.880 -1.883 1.00 0.00 N ATOM 309 CA MET A 22 -7.660 0.087 -0.660 1.00 0.00 C ATOM 310 C MET A 22 -7.396 0.945 0.570 1.00 0.00 C ATOM 311 O MET A 22 -7.111 2.137 0.448 1.00 0.00 O ATOM 312 CB MET A 22 -6.708 -1.113 -0.680 1.00 0.00 C ATOM 313 CG MET A 22 -7.047 -2.160 -1.733 1.00 0.00 C ATOM 314 SD MET A 22 -6.523 -1.692 -3.394 1.00 0.00 S ATOM 315 CE MET A 22 -4.746 -1.656 -3.183 1.00 0.00 C ATOM 0 H MET A 22 -6.640 1.250 -2.086 1.00 0.00 H new ATOM 0 HA MET A 22 -8.679 -0.297 -0.609 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.693 -0.755 -0.853 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.716 -1.586 0.302 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.575 -3.104 -1.462 1.00 0.00 H new ATOM 0 HG3 MET A 22 -8.124 -2.331 -1.733 1.00 0.00 H new ATOM 0 HE1 MET A 22 -4.262 -1.754 -4.155 1.00 0.00 H new ATOM 0 HE2 MET A 22 -4.453 -0.711 -2.726 1.00 0.00 H new ATOM 0 HE3 MET A 22 -4.439 -2.481 -2.540 1.00 0.00 H new ATOM 325 N ARG A 23 -7.482 0.343 1.751 1.00 0.00 N ATOM 326 CA ARG A 23 -7.378 1.102 2.994 1.00 0.00 C ATOM 327 C ARG A 23 -5.922 1.334 3.395 1.00 0.00 C ATOM 328 O ARG A 23 -5.409 2.447 3.290 1.00 0.00 O ATOM 329 CB ARG A 23 -8.142 0.394 4.123 1.00 0.00 C ATOM 330 CG ARG A 23 -9.650 0.476 3.977 1.00 0.00 C ATOM 331 CD ARG A 23 -10.370 -0.001 5.228 1.00 0.00 C ATOM 332 NE ARG A 23 -10.313 -1.452 5.366 1.00 0.00 N ATOM 333 CZ ARG A 23 -10.655 -2.120 6.463 1.00 0.00 C ATOM 334 NH1 ARG A 23 -11.069 -1.476 7.545 1.00 0.00 N ATOM 335 NH2 ARG A 23 -10.579 -3.440 6.471 1.00 0.00 N ATOM 0 H ARG A 23 -7.622 -0.660 1.875 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.831 2.078 2.822 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.844 -0.654 4.151 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.853 0.833 5.078 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.938 1.505 3.763 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.965 -0.127 3.125 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.922 0.465 6.105 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.411 0.320 5.193 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.988 -1.992 4.564 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.128 -0.458 7.541 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.329 -1.999 8.381 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.260 -3.938 5.640 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.839 -3.961 7.308 1.00 0.00 H new ATOM 349 N PHE A 24 -5.261 0.276 3.834 1.00 0.00 N ATOM 350 CA PHE A 24 -3.896 0.371 4.342 1.00 0.00 C ATOM 351 C PHE A 24 -2.962 -0.404 3.436 1.00 0.00 C ATOM 352 O PHE A 24 -3.403 -1.309 2.731 1.00 0.00 O ATOM 353 CB PHE A 24 -3.809 -0.199 5.760 1.00 0.00 C ATOM 354 CG PHE A 24 -5.146 -0.428 6.387 1.00 0.00 C ATOM 355 CD1 PHE A 24 -5.868 -1.542 6.039 1.00 0.00 C ATOM 356 CD2 PHE A 24 -5.686 0.466 7.297 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.112 -1.780 6.573 1.00 0.00 C ATOM 358 CE2 PHE A 24 -6.934 0.237 7.845 1.00 0.00 C ATOM 359 CZ PHE A 24 -7.648 -0.889 7.482 1.00 0.00 C ATOM 0 H PHE A 24 -5.648 -0.667 3.850 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.606 1.422 4.364 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.262 -1.141 5.733 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.235 0.485 6.385 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.451 -2.245 5.333 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.129 1.347 7.580 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.668 -2.660 6.283 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -7.350 0.936 8.555 1.00 0.00 H new ATOM 0 HZ PHE A 24 -8.623 -1.072 7.908 1.00 0.00 H new ATOM 369 N GLY A 25 -1.680 -0.084 3.492 1.00 0.00 N ATOM 370 CA GLY A 25 -0.724 -0.690 2.589 1.00 0.00 C ATOM 371 C GLY A 25 0.525 -1.166 3.299 1.00 0.00 C ATOM 372 O GLY A 25 1.189 -0.391 3.991 1.00 0.00 O ATOM 0 H GLY A 25 -1.282 0.587 4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.193 -1.533 2.081 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.448 0.032 1.820 1.00 0.00 H new ATOM 376 N LYS A 26 0.843 -2.441 3.127 1.00 0.00 N ATOM 377 CA LYS A 26 2.029 -3.029 3.719 1.00 0.00 C ATOM 378 C LYS A 26 3.133 -3.134 2.686 1.00 0.00 C ATOM 379 O LYS A 26 2.898 -2.966 1.490 1.00 0.00 O ATOM 380 CB LYS A 26 1.719 -4.413 4.288 1.00 0.00 C ATOM 381 CG LYS A 26 0.847 -4.373 5.528 1.00 0.00 C ATOM 382 CD LYS A 26 0.587 -5.764 6.087 1.00 0.00 C ATOM 383 CE LYS A 26 1.875 -6.500 6.428 1.00 0.00 C ATOM 384 NZ LYS A 26 2.730 -5.739 7.377 1.00 0.00 N ATOM 0 H LYS A 26 0.286 -3.093 2.574 1.00 0.00 H new ATOM 0 HA LYS A 26 2.360 -2.383 4.532 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.222 -5.009 3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.655 -4.917 4.527 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.328 -3.760 6.290 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.103 -3.895 5.288 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.031 -5.684 6.981 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.021 -6.345 5.359 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.632 -7.470 6.861 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.434 -6.691 5.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.525 -6.335 7.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.097 -4.887 6.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.167 -5.462 8.206 1.00 0.00 H new ATOM 398 N CYS A 27 4.336 -3.428 3.146 1.00 0.00 N ATOM 399 CA CYS A 27 5.479 -3.480 2.255 1.00 0.00 C ATOM 400 C CYS A 27 5.935 -4.911 2.043 1.00 0.00 C ATOM 401 O CYS A 27 6.346 -5.595 2.982 1.00 0.00 O ATOM 402 CB CYS A 27 6.638 -2.648 2.793 1.00 0.00 C ATOM 403 SG CYS A 27 7.972 -2.413 1.580 1.00 0.00 S ATOM 0 H CYS A 27 4.545 -3.633 4.123 1.00 0.00 H new ATOM 0 HA CYS A 27 5.164 -3.062 1.299 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.263 -1.673 3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 27 7.044 -3.133 3.681 1.00 0.00 H new ATOM 408 N ILE A 28 5.843 -5.356 0.804 1.00 0.00 N ATOM 409 CA ILE A 28 6.307 -6.662 0.408 1.00 0.00 C ATOM 410 C ILE A 28 7.304 -6.447 -0.734 1.00 0.00 C ATOM 411 O ILE A 28 7.461 -5.309 -1.161 1.00 0.00 O ATOM 412 CB ILE A 28 5.086 -7.544 0.021 1.00 0.00 C ATOM 413 CG1 ILE A 28 4.207 -7.749 1.257 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.490 -8.889 -0.563 1.00 0.00 C ATOM 415 CD1 ILE A 28 3.196 -8.864 1.111 1.00 0.00 C ATOM 0 H ILE A 28 5.440 -4.812 0.041 1.00 0.00 H new ATOM 0 HA ILE A 28 6.815 -7.196 1.211 1.00 0.00 H new ATOM 0 HB ILE A 28 4.533 -7.021 -0.759 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.846 -7.961 2.114 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.680 -6.820 1.474 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.596 -9.460 -0.814 1.00 0.00 H new ATOM 0 HG22 ILE A 28 6.084 -8.731 -1.463 1.00 0.00 H new ATOM 0 HG23 ILE A 28 6.080 -9.441 0.169 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.612 -8.947 2.027 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.531 -8.645 0.275 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.715 -9.804 0.925 1.00 0.00 H new ATOM 427 N ASN A 29 7.993 -7.506 -1.182 1.00 0.00 N ATOM 428 CA ASN A 29 9.104 -7.410 -2.164 1.00 0.00 C ATOM 429 C ASN A 29 8.689 -6.791 -3.514 1.00 0.00 C ATOM 430 O ASN A 29 8.749 -7.428 -4.564 1.00 0.00 O ATOM 431 CB ASN A 29 9.729 -8.802 -2.378 1.00 0.00 C ATOM 432 CG ASN A 29 8.789 -9.810 -3.031 1.00 0.00 C ATOM 433 OD1 ASN A 29 9.228 -10.836 -3.550 1.00 0.00 O ATOM 434 ND2 ASN A 29 7.502 -9.499 -3.063 1.00 0.00 N ATOM 0 H ASN A 29 7.802 -8.461 -0.878 1.00 0.00 H new ATOM 0 HA ASN A 29 9.840 -6.728 -1.738 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.620 -8.698 -2.997 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.054 -9.195 -1.415 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.839 -10.119 -3.529 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.174 -8.640 -2.622 1.00 0.00 H new ATOM 441 N GLY A 30 8.290 -5.540 -3.467 1.00 0.00 N ATOM 442 CA GLY A 30 7.870 -4.823 -4.649 1.00 0.00 C ATOM 443 C GLY A 30 6.363 -4.764 -4.749 1.00 0.00 C ATOM 444 O GLY A 30 5.811 -4.286 -5.742 1.00 0.00 O ATOM 0 H GLY A 30 8.248 -4.991 -2.608 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.275 -3.811 -4.626 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.277 -5.309 -5.536 1.00 0.00 H new ATOM 448 N LYS A 31 5.693 -5.251 -3.713 1.00 0.00 N ATOM 449 CA LYS A 31 4.263 -5.376 -3.724 1.00 0.00 C ATOM 450 C LYS A 31 3.658 -4.606 -2.559 1.00 0.00 C ATOM 451 O LYS A 31 4.094 -4.762 -1.419 1.00 0.00 O ATOM 452 CB LYS A 31 3.913 -6.858 -3.628 1.00 0.00 C ATOM 453 CG LYS A 31 2.456 -7.126 -3.346 1.00 0.00 C ATOM 454 CD LYS A 31 2.256 -8.543 -2.843 1.00 0.00 C ATOM 455 CE LYS A 31 2.636 -9.588 -3.885 1.00 0.00 C ATOM 456 NZ LYS A 31 1.752 -9.544 -5.080 1.00 0.00 N ATOM 0 H LYS A 31 6.135 -5.566 -2.849 1.00 0.00 H new ATOM 0 HA LYS A 31 3.856 -4.959 -4.645 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.188 -7.347 -4.563 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.515 -7.313 -2.841 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.088 -6.417 -2.604 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.871 -6.971 -4.253 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.855 -8.695 -1.945 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.213 -8.681 -2.558 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.669 -9.430 -4.195 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.586 -10.580 -3.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.961 -10.355 -5.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.758 -9.586 -4.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 1.918 -8.660 -5.603 1.00 0.00 H new ATOM 470 N CYS A 32 2.672 -3.773 -2.836 1.00 0.00 N ATOM 471 CA CYS A 32 1.936 -3.121 -1.769 1.00 0.00 C ATOM 472 C CYS A 32 0.764 -4.002 -1.389 1.00 0.00 C ATOM 473 O CYS A 32 -0.315 -3.901 -1.977 1.00 0.00 O ATOM 474 CB CYS A 32 1.422 -1.739 -2.184 1.00 0.00 C ATOM 475 SG CYS A 32 0.989 -0.656 -0.782 1.00 0.00 S ATOM 0 H CYS A 32 2.365 -3.534 -3.779 1.00 0.00 H new ATOM 0 HA CYS A 32 2.609 -2.977 -0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.183 -1.246 -2.789 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.544 -1.865 -2.817 1.00 0.00 H new ATOM 480 N ASP A 33 0.985 -4.894 -0.441 1.00 0.00 N ATOM 481 CA ASP A 33 -0.076 -5.766 0.024 1.00 0.00 C ATOM 482 C ASP A 33 -0.993 -4.989 0.953 1.00 0.00 C ATOM 483 O ASP A 33 -0.641 -4.667 2.088 1.00 0.00 O ATOM 484 CB ASP A 33 0.508 -6.997 0.717 1.00 0.00 C ATOM 485 CG ASP A 33 -0.548 -7.895 1.342 1.00 0.00 C ATOM 486 OD1 ASP A 33 -0.990 -7.596 2.470 1.00 0.00 O ATOM 487 OD2 ASP A 33 -0.957 -8.890 0.708 1.00 0.00 O ATOM 0 H ASP A 33 1.885 -5.033 0.019 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.659 -6.118 -0.827 1.00 0.00 H new ATOM 0 HB2 ASP A 33 1.083 -7.574 -0.007 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.204 -6.673 1.491 1.00 0.00 H new ATOM 492 N CYS A 34 -2.152 -4.648 0.428 1.00 0.00 N ATOM 493 CA CYS A 34 -3.108 -3.816 1.131 1.00 0.00 C ATOM 494 C CYS A 34 -4.235 -4.637 1.732 1.00 0.00 C ATOM 495 O CYS A 34 -4.382 -5.822 1.443 1.00 0.00 O ATOM 496 CB CYS A 34 -3.713 -2.805 0.164 1.00 0.00 C ATOM 497 SG CYS A 34 -2.561 -1.529 -0.423 1.00 0.00 S ATOM 0 H CYS A 34 -2.459 -4.940 -0.500 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.574 -3.313 1.937 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.110 -3.341 -0.698 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.557 -2.316 0.652 1.00 0.00 H new ATOM 502 N THR A 35 -5.026 -3.991 2.573 1.00 0.00 N ATOM 503 CA THR A 35 -6.280 -4.547 3.014 1.00 0.00 C ATOM 504 C THR A 35 -7.400 -3.653 2.499 1.00 0.00 C ATOM 505 O THR A 35 -7.380 -2.436 2.714 1.00 0.00 O ATOM 506 CB THR A 35 -6.362 -4.646 4.547 1.00 0.00 C ATOM 507 OG1 THR A 35 -5.257 -5.409 5.052 1.00 0.00 O ATOM 508 CG2 THR A 35 -7.672 -5.293 4.968 1.00 0.00 C ATOM 0 H THR A 35 -4.813 -3.073 2.963 1.00 0.00 H new ATOM 0 HA THR A 35 -6.371 -5.560 2.621 1.00 0.00 H new ATOM 0 HB THR A 35 -6.319 -3.639 4.962 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.317 -5.465 6.029 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.714 -5.355 6.055 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.507 -4.693 4.606 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.735 -6.295 4.544 1.00 0.00 H new ATOM 516 N PRO A 36 -8.363 -4.231 1.777 1.00 0.00 N ATOM 517 CA PRO A 36 -9.461 -3.477 1.189 1.00 0.00 C ATOM 518 C PRO A 36 -10.564 -3.202 2.201 1.00 0.00 C ATOM 519 O PRO A 36 -10.336 -3.272 3.409 1.00 0.00 O ATOM 520 CB PRO A 36 -9.942 -4.408 0.084 1.00 0.00 C ATOM 521 CG PRO A 36 -9.691 -5.777 0.609 1.00 0.00 C ATOM 522 CD PRO A 36 -8.468 -5.674 1.484 1.00 0.00 C ATOM 0 HA PRO A 36 -9.163 -2.491 0.832 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.999 -4.254 -0.131 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.399 -4.234 -0.845 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.547 -6.139 1.178 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.528 -6.483 -0.206 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.579 -6.260 2.396 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.579 -6.044 0.973 1.00 0.00 H new ATOM 530 N LYS A 37 -11.749 -2.889 1.713 1.00 0.00 N ATOM 531 CA LYS A 37 -12.877 -2.607 2.585 1.00 0.00 C ATOM 532 C LYS A 37 -13.578 -3.898 2.968 1.00 0.00 C ATOM 533 O LYS A 37 -13.413 -4.340 4.121 1.00 0.00 O ATOM 534 CB LYS A 37 -13.871 -1.642 1.931 1.00 0.00 C ATOM 535 CG LYS A 37 -13.485 -0.172 2.055 1.00 0.00 C ATOM 536 CD LYS A 37 -12.291 0.196 1.184 1.00 0.00 C ATOM 537 CE LYS A 37 -12.710 0.607 -0.223 1.00 0.00 C ATOM 538 NZ LYS A 37 -13.355 -0.499 -0.976 1.00 0.00 N ATOM 539 OXT LYS A 37 -14.267 -4.482 2.108 1.00 0.00 O ATOM 0 H LYS A 37 -11.957 -2.823 0.717 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.489 -2.126 3.483 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -13.964 -1.894 0.875 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.853 -1.788 2.382 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.337 0.448 1.777 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -13.253 0.052 3.096 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.741 1.013 1.651 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -11.611 -0.654 1.125 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.399 1.449 -0.161 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.834 0.952 -0.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -13.404 -0.250 -1.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.797 -1.369 -0.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -14.316 -0.654 -0.610 1.00 0.00 H new