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 9 HIS : no HE2:sc= -0.69 K(o=-0.52,f=-2) USER MOD Set 1.2: A 12 GLN : amide:sc= 0.165 K(o=-0.52,f=-6.3!) USER MOD Single : A 1 VAL N :NH3+ -166:sc= -0.0148 (180deg=-0.231) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ -167:sc= -0.0299 (180deg=-0.206) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0264 USER MOD Single : A 15 LYS NZ :NH3+ -163:sc= -0.0554 (180deg=-0.367) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -132:sc= -0.147 (180deg=-0.679) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= -0.454 X(o=-0.45,f=-0.25) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -166:sc= -0.0465 (180deg=-0.304) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -5.564 -7.521 -4.378 1.00 0.00 N ATOM 2 CA VAL A 1 -4.708 -6.901 -3.343 1.00 0.00 C ATOM 3 C VAL A 1 -3.240 -7.037 -3.714 1.00 0.00 C ATOM 4 O VAL A 1 -2.790 -8.106 -4.123 1.00 0.00 O ATOM 5 CB VAL A 1 -4.944 -7.539 -1.955 1.00 0.00 C ATOM 6 CG1 VAL A 1 -3.934 -7.035 -0.937 1.00 0.00 C ATOM 7 CG2 VAL A 1 -6.362 -7.260 -1.482 1.00 0.00 C ATOM 0 H1 VAL A 1 -6.550 -7.220 -4.240 1.00 0.00 H new ATOM 0 H2 VAL A 1 -5.240 -7.223 -5.320 1.00 0.00 H new ATOM 0 H3 VAL A 1 -5.505 -8.557 -4.303 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.976 -5.846 -3.291 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.810 -8.616 -2.051 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -4.127 -7.502 0.029 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -2.927 -7.288 -1.268 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -4.023 -5.953 -0.841 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.515 -7.715 -0.503 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.516 -6.183 -1.410 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -7.072 -7.682 -2.193 1.00 0.00 H new ATOM 19 N GLY A 2 -2.500 -5.950 -3.571 1.00 0.00 N ATOM 20 CA GLY A 2 -1.090 -5.974 -3.875 1.00 0.00 C ATOM 21 C GLY A 2 -0.784 -5.337 -5.206 1.00 0.00 C ATOM 22 O GLY A 2 -0.926 -5.965 -6.252 1.00 0.00 O ATOM 0 H GLY A 2 -2.854 -5.049 -3.249 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.542 -5.453 -3.090 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.738 -7.006 -3.878 1.00 0.00 H new ATOM 26 N ILE A 3 -0.376 -4.086 -5.166 1.00 0.00 N ATOM 27 CA ILE A 3 -0.046 -3.358 -6.380 1.00 0.00 C ATOM 28 C ILE A 3 1.456 -3.453 -6.638 1.00 0.00 C ATOM 29 O ILE A 3 2.185 -4.077 -5.862 1.00 0.00 O ATOM 30 CB ILE A 3 -0.466 -1.875 -6.274 1.00 0.00 C ATOM 31 CG1 ILE A 3 0.627 -1.059 -5.581 1.00 0.00 C ATOM 32 CG2 ILE A 3 -1.788 -1.757 -5.523 1.00 0.00 C ATOM 33 CD1 ILE A 3 0.268 0.387 -5.349 1.00 0.00 C ATOM 0 H ILE A 3 -0.264 -3.549 -4.306 1.00 0.00 H new ATOM 0 HA ILE A 3 -0.593 -3.806 -7.209 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.603 -1.475 -7.279 1.00 0.00 H new ATOM 0 HG12 ILE A 3 0.857 -1.523 -4.622 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.535 -1.104 -6.183 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -2.075 -0.708 -5.454 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -2.561 -2.310 -6.057 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -1.675 -2.169 -4.520 1.00 0.00 H new ATOM 0 HD11 ILE A 3 1.097 0.893 -4.854 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.067 0.870 -6.305 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -0.620 0.445 -4.720 1.00 0.00 H new ATOM 45 N ASN A 4 1.918 -2.830 -7.708 1.00 0.00 N ATOM 46 CA ASN A 4 3.331 -2.855 -8.049 1.00 0.00 C ATOM 47 C ASN A 4 3.948 -1.500 -7.748 1.00 0.00 C ATOM 48 O ASN A 4 3.707 -0.523 -8.458 1.00 0.00 O ATOM 49 CB ASN A 4 3.528 -3.225 -9.520 1.00 0.00 C ATOM 50 CG ASN A 4 4.985 -3.466 -9.858 1.00 0.00 C ATOM 51 OD1 ASN A 4 5.704 -2.553 -10.263 1.00 0.00 O ATOM 52 ND2 ASN A 4 5.432 -4.700 -9.692 1.00 0.00 N ATOM 0 H ASN A 4 1.336 -2.300 -8.356 1.00 0.00 H new ATOM 0 HA ASN A 4 3.829 -3.615 -7.447 1.00 0.00 H new ATOM 0 HB2 ASN A 4 2.951 -4.121 -9.748 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.138 -2.425 -10.150 1.00 0.00 H new ATOM 0 HD21 ASN A 4 6.405 -4.923 -9.902 1.00 0.00 H new ATOM 0 HD22 ASN A 4 4.804 -5.429 -9.354 1.00 0.00 H new ATOM 59 N VAL A 5 4.730 -1.443 -6.685 1.00 0.00 N ATOM 60 CA VAL A 5 5.252 -0.183 -6.184 1.00 0.00 C ATOM 61 C VAL A 5 6.560 -0.437 -5.427 1.00 0.00 C ATOM 62 O VAL A 5 7.032 -1.574 -5.369 1.00 0.00 O ATOM 63 CB VAL A 5 4.199 0.486 -5.261 1.00 0.00 C ATOM 64 CG1 VAL A 5 4.206 -0.141 -3.881 1.00 0.00 C ATOM 65 CG2 VAL A 5 4.381 1.997 -5.179 1.00 0.00 C ATOM 0 H VAL A 5 5.020 -2.261 -6.148 1.00 0.00 H new ATOM 0 HA VAL A 5 5.458 0.490 -7.016 1.00 0.00 H new ATOM 0 HB VAL A 5 3.222 0.308 -5.711 1.00 0.00 H new ATOM 0 HG11 VAL A 5 3.459 0.347 -3.256 1.00 0.00 H new ATOM 0 HG12 VAL A 5 3.973 -1.203 -3.963 1.00 0.00 H new ATOM 0 HG13 VAL A 5 5.191 -0.019 -3.431 1.00 0.00 H new ATOM 0 HG21 VAL A 5 3.621 2.420 -4.522 1.00 0.00 H new ATOM 0 HG22 VAL A 5 5.371 2.223 -4.782 1.00 0.00 H new ATOM 0 HG23 VAL A 5 4.282 2.430 -6.174 1.00 0.00 H new ATOM 75 N ASP A 6 7.138 0.607 -4.854 1.00 0.00 N ATOM 76 CA ASP A 6 8.407 0.481 -4.140 1.00 0.00 C ATOM 77 C ASP A 6 8.310 1.093 -2.762 1.00 0.00 C ATOM 78 O ASP A 6 8.336 2.315 -2.608 1.00 0.00 O ATOM 79 CB ASP A 6 9.555 1.167 -4.869 1.00 0.00 C ATOM 80 CG ASP A 6 9.780 0.659 -6.275 1.00 0.00 C ATOM 81 OD1 ASP A 6 10.521 -0.334 -6.436 1.00 0.00 O ATOM 82 OD2 ASP A 6 9.205 1.236 -7.220 1.00 0.00 O ATOM 0 H ASP A 6 6.752 1.551 -4.867 1.00 0.00 H new ATOM 0 HA ASP A 6 8.610 -0.588 -4.077 1.00 0.00 H new ATOM 0 HB2 ASP A 6 9.359 2.239 -4.908 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.471 1.031 -4.293 1.00 0.00 H new ATOM 87 N CYS A 7 8.186 0.249 -1.771 1.00 0.00 N ATOM 88 CA CYS A 7 8.150 0.698 -0.393 1.00 0.00 C ATOM 89 C CYS A 7 9.529 0.650 0.240 1.00 0.00 C ATOM 90 O CYS A 7 10.246 -0.346 0.129 1.00 0.00 O ATOM 91 CB CYS A 7 7.179 -0.138 0.439 1.00 0.00 C ATOM 92 SG CYS A 7 7.369 -1.937 0.231 1.00 0.00 S ATOM 0 H CYS A 7 8.107 -0.761 -1.888 1.00 0.00 H new ATOM 0 HA CYS A 7 7.804 1.731 -0.406 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.314 0.110 1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.159 0.141 0.174 1.00 0.00 H new ATOM 97 N LYS A 8 9.906 1.736 0.884 1.00 0.00 N ATOM 98 CA LYS A 8 11.037 1.722 1.788 1.00 0.00 C ATOM 99 C LYS A 8 10.537 1.257 3.150 1.00 0.00 C ATOM 100 O LYS A 8 11.301 0.829 4.012 1.00 0.00 O ATOM 101 CB LYS A 8 11.654 3.118 1.904 1.00 0.00 C ATOM 102 CG LYS A 8 12.871 3.163 2.808 1.00 0.00 C ATOM 103 CD LYS A 8 13.471 4.560 2.892 1.00 0.00 C ATOM 104 CE LYS A 8 14.007 5.031 1.546 1.00 0.00 C ATOM 105 NZ LYS A 8 15.080 4.143 1.024 1.00 0.00 N ATOM 0 H LYS A 8 9.444 2.641 0.797 1.00 0.00 H new ATOM 0 HA LYS A 8 11.807 1.049 1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.935 3.467 0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.902 3.810 2.284 1.00 0.00 H new ATOM 0 HG2 LYS A 8 12.592 2.828 3.807 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.624 2.467 2.437 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.714 5.259 3.246 1.00 0.00 H new ATOM 0 HD3 LYS A 8 14.277 4.565 3.626 1.00 0.00 H new ATOM 0 HE2 LYS A 8 13.190 5.072 0.826 1.00 0.00 H new ATOM 0 HE3 LYS A 8 14.394 6.045 1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.563 4.611 0.231 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.767 3.947 1.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.662 3.249 0.696 1.00 0.00 H new ATOM 119 N HIS A 9 9.220 1.345 3.306 1.00 0.00 N ATOM 120 CA HIS A 9 8.539 1.015 4.553 1.00 0.00 C ATOM 121 C HIS A 9 7.034 0.927 4.312 1.00 0.00 C ATOM 122 O HIS A 9 6.540 1.428 3.301 1.00 0.00 O ATOM 123 CB HIS A 9 8.854 2.053 5.645 1.00 0.00 C ATOM 124 CG HIS A 9 8.825 3.474 5.163 1.00 0.00 C ATOM 125 ND1 HIS A 9 9.949 4.129 4.718 1.00 0.00 N ATOM 126 CD2 HIS A 9 7.803 4.348 5.018 1.00 0.00 C ATOM 127 CE1 HIS A 9 9.623 5.337 4.311 1.00 0.00 C ATOM 128 NE2 HIS A 9 8.326 5.501 4.484 1.00 0.00 N ATOM 0 H HIS A 9 8.590 1.650 2.564 1.00 0.00 H new ATOM 0 HA HIS A 9 8.900 0.047 4.901 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.135 1.941 6.457 1.00 0.00 H new ATOM 0 HB3 HIS A 9 9.839 1.841 6.060 1.00 0.00 H new ATOM 0 HD1 HIS A 9 10.891 3.738 4.705 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.769 4.172 5.274 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.303 6.071 3.904 1.00 0.00 H new ATOM 137 N SER A 10 6.315 0.302 5.231 1.00 0.00 N ATOM 138 CA SER A 10 4.883 0.059 5.062 1.00 0.00 C ATOM 139 C SER A 10 4.070 1.354 5.071 1.00 0.00 C ATOM 140 O SER A 10 3.113 1.500 4.309 1.00 0.00 O ATOM 141 CB SER A 10 4.396 -0.875 6.167 1.00 0.00 C ATOM 142 OG SER A 10 4.891 -0.459 7.429 1.00 0.00 O ATOM 0 H SER A 10 6.699 -0.050 6.108 1.00 0.00 H new ATOM 0 HA SER A 10 4.735 -0.404 4.086 1.00 0.00 H new ATOM 0 HB2 SER A 10 3.306 -0.888 6.185 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.724 -1.894 5.960 1.00 0.00 H new ATOM 0 HG SER A 10 4.567 -1.069 8.125 1.00 0.00 H new ATOM 148 N GLY A 11 4.473 2.294 5.917 1.00 0.00 N ATOM 149 CA GLY A 11 3.720 3.525 6.102 1.00 0.00 C ATOM 150 C GLY A 11 3.541 4.334 4.829 1.00 0.00 C ATOM 151 O GLY A 11 2.573 5.077 4.697 1.00 0.00 O ATOM 0 H GLY A 11 5.317 2.226 6.485 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.738 3.281 6.507 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.227 4.141 6.844 1.00 0.00 H new ATOM 155 N GLN A 12 4.454 4.187 3.880 1.00 0.00 N ATOM 156 CA GLN A 12 4.382 4.970 2.653 1.00 0.00 C ATOM 157 C GLN A 12 3.531 4.262 1.605 1.00 0.00 C ATOM 158 O GLN A 12 3.268 4.810 0.535 1.00 0.00 O ATOM 159 CB GLN A 12 5.776 5.226 2.088 1.00 0.00 C ATOM 160 CG GLN A 12 6.398 4.016 1.417 1.00 0.00 C ATOM 161 CD GLN A 12 7.737 4.330 0.797 1.00 0.00 C ATOM 162 OE1 GLN A 12 8.773 4.174 1.433 1.00 0.00 O ATOM 163 NE2 GLN A 12 7.723 4.777 -0.446 1.00 0.00 N ATOM 0 H GLN A 12 5.243 3.543 3.933 1.00 0.00 H new ATOM 0 HA GLN A 12 3.918 5.925 2.900 1.00 0.00 H new ATOM 0 HB2 GLN A 12 5.721 6.041 1.367 1.00 0.00 H new ATOM 0 HB3 GLN A 12 6.429 5.558 2.895 1.00 0.00 H new ATOM 0 HG2 GLN A 12 6.518 3.218 2.150 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.722 3.643 0.647 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.836 4.891 -0.937 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.599 5.008 -0.915 1.00 0.00 H new ATOM 172 N CYS A 13 3.090 3.052 1.921 1.00 0.00 N ATOM 173 CA CYS A 13 2.347 2.243 0.968 1.00 0.00 C ATOM 174 C CYS A 13 0.861 2.554 1.074 1.00 0.00 C ATOM 175 O CYS A 13 0.039 2.029 0.325 1.00 0.00 O ATOM 176 CB CYS A 13 2.604 0.756 1.213 1.00 0.00 C ATOM 177 SG CYS A 13 2.903 -0.199 -0.307 1.00 0.00 S ATOM 0 H CYS A 13 3.234 2.611 2.829 1.00 0.00 H new ATOM 0 HA CYS A 13 2.685 2.484 -0.040 1.00 0.00 H new ATOM 0 HB2 CYS A 13 3.465 0.650 1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.747 0.330 1.736 1.00 0.00 H new ATOM 182 N LEU A 14 0.532 3.430 2.011 1.00 0.00 N ATOM 183 CA LEU A 14 -0.833 3.885 2.193 1.00 0.00 C ATOM 184 C LEU A 14 -1.313 4.614 0.948 1.00 0.00 C ATOM 185 O LEU A 14 -2.304 4.235 0.329 1.00 0.00 O ATOM 186 CB LEU A 14 -0.910 4.828 3.392 1.00 0.00 C ATOM 187 CG LEU A 14 -0.412 4.248 4.718 1.00 0.00 C ATOM 188 CD1 LEU A 14 -0.604 5.253 5.839 1.00 0.00 C ATOM 189 CD2 LEU A 14 -1.119 2.941 5.040 1.00 0.00 C ATOM 0 H LEU A 14 1.201 3.842 2.662 1.00 0.00 H new ATOM 0 HA LEU A 14 -1.470 3.018 2.369 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.330 5.723 3.166 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.946 5.143 3.519 1.00 0.00 H new ATOM 0 HG LEU A 14 0.653 4.037 4.620 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -0.245 4.826 6.776 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.042 6.160 5.615 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.663 5.496 5.933 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.747 2.550 5.987 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.192 3.117 5.117 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.926 2.218 4.248 1.00 0.00 H new ATOM 201 N LYS A 15 -0.566 5.651 0.590 1.00 0.00 N ATOM 202 CA LYS A 15 -0.886 6.526 -0.528 1.00 0.00 C ATOM 203 C LYS A 15 -1.177 5.752 -1.828 1.00 0.00 C ATOM 204 O LYS A 15 -2.262 5.896 -2.392 1.00 0.00 O ATOM 205 CB LYS A 15 0.270 7.517 -0.727 1.00 0.00 C ATOM 206 CG LYS A 15 -0.134 8.821 -1.395 1.00 0.00 C ATOM 207 CD LYS A 15 -0.379 8.667 -2.890 1.00 0.00 C ATOM 208 CE LYS A 15 0.916 8.437 -3.657 1.00 0.00 C ATOM 209 NZ LYS A 15 1.846 9.593 -3.545 1.00 0.00 N ATOM 0 H LYS A 15 0.292 5.911 1.077 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.804 7.063 -0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.712 7.741 0.244 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.044 7.039 -1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.038 9.202 -0.921 1.00 0.00 H new ATOM 0 HG3 LYS A 15 0.647 9.564 -1.234 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.057 7.831 -3.063 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.873 9.561 -3.271 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.406 7.540 -3.279 1.00 0.00 H new ATOM 0 HE3 LYS A 15 0.688 8.257 -4.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.568 9.531 -4.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.313 10.479 -3.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.308 9.578 -2.614 1.00 0.00 H new ATOM 223 N PRO A 16 -0.240 4.920 -2.335 1.00 0.00 N ATOM 224 CA PRO A 16 -0.414 4.268 -3.637 1.00 0.00 C ATOM 225 C PRO A 16 -1.578 3.282 -3.669 1.00 0.00 C ATOM 226 O PRO A 16 -2.249 3.144 -4.693 1.00 0.00 O ATOM 227 CB PRO A 16 0.916 3.547 -3.871 1.00 0.00 C ATOM 228 CG PRO A 16 1.498 3.360 -2.516 1.00 0.00 C ATOM 229 CD PRO A 16 1.042 4.544 -1.706 1.00 0.00 C ATOM 0 HA PRO A 16 -0.657 4.997 -4.410 1.00 0.00 H new ATOM 0 HB2 PRO A 16 0.763 2.590 -4.370 1.00 0.00 H new ATOM 0 HB3 PRO A 16 1.577 4.136 -4.506 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.157 2.426 -2.069 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.586 3.313 -2.561 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.913 4.285 -0.655 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.764 5.360 -1.747 1.00 0.00 H new ATOM 237 N CYS A 17 -1.839 2.612 -2.557 1.00 0.00 N ATOM 238 CA CYS A 17 -2.926 1.666 -2.502 1.00 0.00 C ATOM 239 C CYS A 17 -4.240 2.381 -2.220 1.00 0.00 C ATOM 240 O CYS A 17 -5.317 1.882 -2.544 1.00 0.00 O ATOM 241 CB CYS A 17 -2.635 0.606 -1.454 1.00 0.00 C ATOM 242 SG CYS A 17 -2.114 -0.989 -2.163 1.00 0.00 S ATOM 0 H CYS A 17 -1.312 2.710 -1.689 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.021 1.172 -3.469 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.854 0.971 -0.786 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.527 0.451 -0.847 1.00 0.00 H new ATOM 247 N LYS A 18 -4.141 3.570 -1.649 1.00 0.00 N ATOM 248 CA LYS A 18 -5.306 4.405 -1.428 1.00 0.00 C ATOM 249 C LYS A 18 -5.768 4.967 -2.765 1.00 0.00 C ATOM 250 O LYS A 18 -6.965 5.115 -3.021 1.00 0.00 O ATOM 251 CB LYS A 18 -4.970 5.536 -0.455 1.00 0.00 C ATOM 252 CG LYS A 18 -6.173 6.369 -0.051 1.00 0.00 C ATOM 253 CD LYS A 18 -7.225 5.523 0.639 1.00 0.00 C ATOM 254 CE LYS A 18 -8.454 6.343 0.982 1.00 0.00 C ATOM 255 NZ LYS A 18 -9.577 5.492 1.450 1.00 0.00 N ATOM 0 H LYS A 18 -3.262 3.978 -1.330 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.107 3.811 -0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.516 5.111 0.440 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.225 6.187 -0.912 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.855 7.171 0.615 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.605 6.840 -0.934 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.508 4.692 -0.008 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -6.808 5.091 1.549 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.202 7.068 1.756 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.769 6.909 0.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.397 6.091 1.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.836 4.817 0.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.286 4.971 2.302 1.00 0.00 H new ATOM 269 N LYS A 19 -4.793 5.271 -3.612 1.00 0.00 N ATOM 270 CA LYS A 19 -5.052 5.689 -4.980 1.00 0.00 C ATOM 271 C LYS A 19 -5.619 4.519 -5.779 1.00 0.00 C ATOM 272 O LYS A 19 -6.486 4.699 -6.637 1.00 0.00 O ATOM 273 CB LYS A 19 -3.755 6.183 -5.626 1.00 0.00 C ATOM 274 CG LYS A 19 -3.930 6.762 -7.021 1.00 0.00 C ATOM 275 CD LYS A 19 -4.800 8.008 -7.004 1.00 0.00 C ATOM 276 CE LYS A 19 -4.734 8.751 -8.327 1.00 0.00 C ATOM 277 NZ LYS A 19 -3.346 9.175 -8.658 1.00 0.00 N ATOM 0 H LYS A 19 -3.803 5.234 -3.369 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.778 6.502 -4.975 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -3.310 6.943 -4.984 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -3.049 5.354 -5.676 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -2.953 7.005 -7.440 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.379 6.013 -7.673 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.832 7.729 -6.793 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -4.477 8.668 -6.199 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.117 8.111 -9.122 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.381 9.627 -8.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.347 10.175 -8.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.738 9.054 -7.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.982 8.592 -9.439 1.00 0.00 H new ATOM 291 N ALA A 20 -5.122 3.323 -5.481 1.00 0.00 N ATOM 292 CA ALA A 20 -5.583 2.109 -6.141 1.00 0.00 C ATOM 293 C ALA A 20 -7.049 1.845 -5.808 1.00 0.00 C ATOM 294 O ALA A 20 -7.857 1.551 -6.691 1.00 0.00 O ATOM 295 CB ALA A 20 -4.716 0.922 -5.738 1.00 0.00 C ATOM 0 H ALA A 20 -4.395 3.169 -4.782 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.496 2.245 -7.219 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.074 0.023 -6.240 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.682 1.112 -6.027 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.771 0.781 -4.659 1.00 0.00 H new ATOM 301 N GLY A 21 -7.387 1.967 -4.532 1.00 0.00 N ATOM 302 CA GLY A 21 -8.765 1.804 -4.111 1.00 0.00 C ATOM 303 C GLY A 21 -8.900 0.982 -2.846 1.00 0.00 C ATOM 304 O GLY A 21 -9.964 0.427 -2.566 1.00 0.00 O ATOM 0 H GLY A 21 -6.731 2.176 -3.779 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.209 2.786 -3.949 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -9.330 1.326 -4.911 1.00 0.00 H new ATOM 308 N MET A 22 -7.829 0.900 -2.077 1.00 0.00 N ATOM 309 CA MET A 22 -7.843 0.136 -0.840 1.00 0.00 C ATOM 310 C MET A 22 -7.787 1.065 0.359 1.00 0.00 C ATOM 311 O MET A 22 -7.830 2.285 0.202 1.00 0.00 O ATOM 312 CB MET A 22 -6.688 -0.868 -0.789 1.00 0.00 C ATOM 313 CG MET A 22 -6.791 -1.972 -1.829 1.00 0.00 C ATOM 314 SD MET A 22 -6.399 -1.411 -3.496 1.00 0.00 S ATOM 315 CE MET A 22 -6.671 -2.913 -4.427 1.00 0.00 C ATOM 0 H MET A 22 -6.939 1.352 -2.286 1.00 0.00 H new ATOM 0 HA MET A 22 -8.777 -0.426 -0.808 1.00 0.00 H new ATOM 0 HB2 MET A 22 -5.748 -0.334 -0.930 1.00 0.00 H new ATOM 0 HB3 MET A 22 -6.653 -1.318 0.203 1.00 0.00 H new ATOM 0 HG2 MET A 22 -6.116 -2.783 -1.557 1.00 0.00 H new ATOM 0 HG3 MET A 22 -7.801 -2.381 -1.818 1.00 0.00 H new ATOM 0 HE1 MET A 22 -6.469 -2.729 -5.482 1.00 0.00 H new ATOM 0 HE2 MET A 22 -6.004 -3.694 -4.061 1.00 0.00 H new ATOM 0 HE3 MET A 22 -7.706 -3.234 -4.306 1.00 0.00 H new ATOM 325 N ARG A 23 -7.699 0.505 1.555 1.00 0.00 N ATOM 326 CA ARG A 23 -7.707 1.333 2.754 1.00 0.00 C ATOM 327 C ARG A 23 -6.298 1.625 3.254 1.00 0.00 C ATOM 328 O ARG A 23 -5.875 2.782 3.309 1.00 0.00 O ATOM 329 CB ARG A 23 -8.543 0.682 3.858 1.00 0.00 C ATOM 330 CG ARG A 23 -10.031 0.724 3.579 1.00 0.00 C ATOM 331 CD ARG A 23 -10.845 0.494 4.837 1.00 0.00 C ATOM 332 NE ARG A 23 -10.878 -0.911 5.222 1.00 0.00 N ATOM 333 CZ ARG A 23 -11.242 -1.340 6.426 1.00 0.00 C ATOM 334 NH1 ARG A 23 -11.591 -0.471 7.367 1.00 0.00 N ATOM 335 NH2 ARG A 23 -11.255 -2.635 6.686 1.00 0.00 N ATOM 0 H ARG A 23 -7.623 -0.498 1.722 1.00 0.00 H new ATOM 0 HA ARG A 23 -8.163 2.286 2.485 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.231 -0.355 3.978 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.342 1.187 4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.293 1.690 3.148 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.284 -0.035 2.838 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.425 1.083 5.652 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.863 0.850 4.679 1.00 0.00 H new ATOM 0 HE ARG A 23 -10.606 -1.606 4.527 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.580 0.529 7.167 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.870 -0.803 8.290 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.986 -3.303 5.964 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.534 -2.967 7.609 1.00 0.00 H new ATOM 349 N PHE A 24 -5.578 0.578 3.608 1.00 0.00 N ATOM 350 CA PHE A 24 -4.267 0.719 4.236 1.00 0.00 C ATOM 351 C PHE A 24 -3.172 0.318 3.256 1.00 0.00 C ATOM 352 O PHE A 24 -3.385 0.334 2.047 1.00 0.00 O ATOM 353 CB PHE A 24 -4.209 -0.164 5.487 1.00 0.00 C ATOM 354 CG PHE A 24 -5.553 -0.368 6.119 1.00 0.00 C ATOM 355 CD1 PHE A 24 -6.083 0.545 7.015 1.00 0.00 C ATOM 356 CD2 PHE A 24 -6.294 -1.479 5.785 1.00 0.00 C ATOM 357 CE1 PHE A 24 -7.335 0.341 7.568 1.00 0.00 C ATOM 358 CE2 PHE A 24 -7.541 -1.690 6.327 1.00 0.00 C ATOM 359 CZ PHE A 24 -8.063 -0.779 7.221 1.00 0.00 C ATOM 0 H PHE A 24 -5.876 -0.388 3.473 1.00 0.00 H new ATOM 0 HA PHE A 24 -4.110 1.759 4.522 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.787 -1.133 5.222 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -3.536 0.289 6.215 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.515 1.423 7.284 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -5.890 -2.197 5.086 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -7.741 1.056 8.269 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.109 -2.567 6.053 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.041 -0.942 7.649 1.00 0.00 H new ATOM 369 N GLY A 25 -2.006 -0.037 3.780 1.00 0.00 N ATOM 370 CA GLY A 25 -0.910 -0.456 2.932 1.00 0.00 C ATOM 371 C GLY A 25 0.219 -1.084 3.720 1.00 0.00 C ATOM 372 O GLY A 25 0.531 -0.644 4.828 1.00 0.00 O ATOM 0 H GLY A 25 -1.801 -0.042 4.779 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -1.277 -1.170 2.195 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.531 0.404 2.381 1.00 0.00 H new ATOM 376 N LYS A 26 0.818 -2.122 3.157 1.00 0.00 N ATOM 377 CA LYS A 26 1.946 -2.798 3.775 1.00 0.00 C ATOM 378 C LYS A 26 3.072 -2.952 2.770 1.00 0.00 C ATOM 379 O LYS A 26 2.872 -2.773 1.569 1.00 0.00 O ATOM 380 CB LYS A 26 1.538 -4.174 4.301 1.00 0.00 C ATOM 381 CG LYS A 26 0.623 -4.122 5.512 1.00 0.00 C ATOM 382 CD LYS A 26 0.217 -5.513 5.968 1.00 0.00 C ATOM 383 CE LYS A 26 1.427 -6.360 6.328 1.00 0.00 C ATOM 384 NZ LYS A 26 1.039 -7.701 6.834 1.00 0.00 N ATOM 0 H LYS A 26 0.536 -2.518 2.260 1.00 0.00 H new ATOM 0 HA LYS A 26 2.286 -2.192 4.615 1.00 0.00 H new ATOM 0 HB2 LYS A 26 1.038 -4.724 3.503 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.436 -4.734 4.560 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.128 -3.604 6.328 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.269 -3.543 5.270 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -0.443 -5.435 6.832 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.350 -6.005 5.177 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.063 -6.474 5.450 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.018 -5.844 7.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 1.894 -8.245 7.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.453 -7.594 7.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.497 -8.205 6.103 1.00 0.00 H new ATOM 398 N CYS A 27 4.243 -3.302 3.262 1.00 0.00 N ATOM 399 CA CYS A 27 5.422 -3.388 2.422 1.00 0.00 C ATOM 400 C CYS A 27 5.812 -4.837 2.179 1.00 0.00 C ATOM 401 O CYS A 27 6.249 -5.534 3.096 1.00 0.00 O ATOM 402 CB CYS A 27 6.589 -2.639 3.068 1.00 0.00 C ATOM 403 SG CYS A 27 8.082 -2.550 2.029 1.00 0.00 S ATOM 0 H CYS A 27 4.405 -3.532 4.242 1.00 0.00 H new ATOM 0 HA CYS A 27 5.187 -2.927 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 27 6.267 -1.626 3.310 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.843 -3.126 4.009 1.00 0.00 H new ATOM 408 N ILE A 28 5.640 -5.290 0.946 1.00 0.00 N ATOM 409 CA ILE A 28 6.074 -6.605 0.549 1.00 0.00 C ATOM 410 C ILE A 28 7.208 -6.424 -0.463 1.00 0.00 C ATOM 411 O ILE A 28 7.464 -5.286 -0.863 1.00 0.00 O ATOM 412 CB ILE A 28 4.861 -7.410 -0.001 1.00 0.00 C ATOM 413 CG1 ILE A 28 3.901 -7.706 1.153 1.00 0.00 C ATOM 414 CG2 ILE A 28 5.264 -8.700 -0.701 1.00 0.00 C ATOM 415 CD1 ILE A 28 2.865 -8.759 0.831 1.00 0.00 C ATOM 0 H ILE A 28 5.197 -4.753 0.201 1.00 0.00 H new ATOM 0 HA ILE A 28 6.459 -7.187 1.386 1.00 0.00 H new ATOM 0 HB ILE A 28 4.373 -6.797 -0.759 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.478 -8.030 2.019 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.393 -6.784 1.436 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.372 -9.213 -1.061 1.00 0.00 H new ATOM 0 HG22 ILE A 28 5.914 -8.468 -1.545 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.795 -9.344 0.000 1.00 0.00 H new ATOM 0 HD11 ILE A 28 2.222 -8.914 1.697 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.262 -8.429 -0.015 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.364 -9.695 0.578 1.00 0.00 H new ATOM 427 N ASN A 29 7.891 -7.509 -0.846 1.00 0.00 N ATOM 428 CA ASN A 29 9.109 -7.438 -1.677 1.00 0.00 C ATOM 429 C ASN A 29 9.001 -6.360 -2.754 1.00 0.00 C ATOM 430 O ASN A 29 9.855 -5.480 -2.852 1.00 0.00 O ATOM 431 CB ASN A 29 9.390 -8.790 -2.343 1.00 0.00 C ATOM 432 CG ASN A 29 9.285 -9.950 -1.376 1.00 0.00 C ATOM 433 OD1 ASN A 29 10.235 -10.272 -0.664 1.00 0.00 O ATOM 434 ND2 ASN A 29 8.132 -10.599 -1.361 1.00 0.00 N ATOM 0 H ASN A 29 7.620 -8.459 -0.592 1.00 0.00 H new ATOM 0 HA ASN A 29 9.932 -7.179 -1.011 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.687 -8.940 -3.162 1.00 0.00 H new ATOM 0 HB3 ASN A 29 10.389 -8.775 -2.779 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.006 -11.400 -0.742 1.00 0.00 H new ATOM 0 HD22 ASN A 29 7.370 -10.298 -1.968 1.00 0.00 H new ATOM 441 N GLY A 30 7.943 -6.424 -3.542 1.00 0.00 N ATOM 442 CA GLY A 30 7.668 -5.376 -4.500 1.00 0.00 C ATOM 443 C GLY A 30 6.184 -5.136 -4.624 1.00 0.00 C ATOM 444 O GLY A 30 5.706 -4.605 -5.628 1.00 0.00 O ATOM 0 H GLY A 30 7.266 -7.187 -3.536 1.00 0.00 H new ATOM 0 HA2 GLY A 30 8.165 -4.456 -4.191 1.00 0.00 H new ATOM 0 HA3 GLY A 30 8.079 -5.649 -5.472 1.00 0.00 H new ATOM 448 N LYS A 31 5.447 -5.535 -3.595 1.00 0.00 N ATOM 449 CA LYS A 31 4.011 -5.537 -3.651 1.00 0.00 C ATOM 450 C LYS A 31 3.439 -4.687 -2.531 1.00 0.00 C ATOM 451 O LYS A 31 3.864 -4.804 -1.382 1.00 0.00 O ATOM 452 CB LYS A 31 3.526 -6.979 -3.549 1.00 0.00 C ATOM 453 CG LYS A 31 2.068 -7.123 -3.181 1.00 0.00 C ATOM 454 CD LYS A 31 1.744 -8.560 -2.827 1.00 0.00 C ATOM 455 CE LYS A 31 1.843 -9.481 -4.034 1.00 0.00 C ATOM 456 NZ LYS A 31 1.631 -10.903 -3.659 1.00 0.00 N ATOM 0 H LYS A 31 5.835 -5.862 -2.710 1.00 0.00 H new ATOM 0 HA LYS A 31 3.671 -5.108 -4.593 1.00 0.00 H new ATOM 0 HB2 LYS A 31 3.698 -7.476 -4.504 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.129 -7.500 -2.806 1.00 0.00 H new ATOM 0 HG2 LYS A 31 1.835 -6.474 -2.337 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.444 -6.799 -4.014 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.427 -8.905 -2.051 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.737 -8.613 -2.412 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.103 -9.187 -4.778 1.00 0.00 H new ATOM 0 HE3 LYS A 31 2.823 -9.369 -4.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 1.706 -11.500 -4.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 2.353 -11.191 -2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 0.686 -11.014 -3.239 1.00 0.00 H new ATOM 470 N CYS A 32 2.494 -3.829 -2.861 1.00 0.00 N ATOM 471 CA CYS A 32 1.791 -3.080 -1.841 1.00 0.00 C ATOM 472 C CYS A 32 0.606 -3.895 -1.369 1.00 0.00 C ATOM 473 O CYS A 32 -0.477 -3.823 -1.948 1.00 0.00 O ATOM 474 CB CYS A 32 1.307 -1.730 -2.368 1.00 0.00 C ATOM 475 SG CYS A 32 1.047 -0.487 -1.068 1.00 0.00 S ATOM 0 H CYS A 32 2.198 -3.635 -3.818 1.00 0.00 H new ATOM 0 HA CYS A 32 2.477 -2.887 -1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.035 -1.347 -3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.373 -1.876 -2.911 1.00 0.00 H new ATOM 480 N ASP A 33 0.821 -4.702 -0.347 1.00 0.00 N ATOM 481 CA ASP A 33 -0.252 -5.505 0.212 1.00 0.00 C ATOM 482 C ASP A 33 -1.146 -4.636 1.076 1.00 0.00 C ATOM 483 O ASP A 33 -0.784 -4.245 2.184 1.00 0.00 O ATOM 484 CB ASP A 33 0.321 -6.671 1.016 1.00 0.00 C ATOM 485 CG ASP A 33 -0.693 -7.304 1.951 1.00 0.00 C ATOM 486 OD1 ASP A 33 -1.604 -8.005 1.465 1.00 0.00 O ATOM 487 OD2 ASP A 33 -0.577 -7.121 3.180 1.00 0.00 O ATOM 0 H ASP A 33 1.724 -4.819 0.112 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.851 -5.919 -0.599 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.696 -7.429 0.328 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.173 -6.320 1.598 1.00 0.00 H new ATOM 492 N CYS A 34 -2.308 -4.315 0.547 1.00 0.00 N ATOM 493 CA CYS A 34 -3.208 -3.384 1.200 1.00 0.00 C ATOM 494 C CYS A 34 -4.602 -3.966 1.329 1.00 0.00 C ATOM 495 O CYS A 34 -5.100 -4.620 0.416 1.00 0.00 O ATOM 496 CB CYS A 34 -3.252 -2.086 0.405 1.00 0.00 C ATOM 497 SG CYS A 34 -3.428 -2.324 -1.391 1.00 0.00 S ATOM 0 H CYS A 34 -2.654 -4.686 -0.338 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.836 -3.187 2.206 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.084 -1.480 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -2.340 -1.522 0.599 1.00 0.00 H new ATOM 502 N THR A 35 -5.246 -3.708 2.454 1.00 0.00 N ATOM 503 CA THR A 35 -6.559 -4.248 2.699 1.00 0.00 C ATOM 504 C THR A 35 -7.588 -3.237 2.243 1.00 0.00 C ATOM 505 O THR A 35 -7.512 -2.061 2.603 1.00 0.00 O ATOM 506 CB THR A 35 -6.766 -4.580 4.187 1.00 0.00 C ATOM 507 OG1 THR A 35 -5.714 -5.442 4.642 1.00 0.00 O ATOM 508 CG2 THR A 35 -8.111 -5.255 4.409 1.00 0.00 C ATOM 0 H THR A 35 -4.876 -3.128 3.207 1.00 0.00 H new ATOM 0 HA THR A 35 -6.668 -5.178 2.142 1.00 0.00 H new ATOM 0 HB THR A 35 -6.748 -3.649 4.753 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.848 -5.650 5.590 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.235 -5.480 5.468 1.00 0.00 H new ATOM 0 HG22 THR A 35 -8.910 -4.589 4.084 1.00 0.00 H new ATOM 0 HG23 THR A 35 -8.153 -6.180 3.834 1.00 0.00 H new ATOM 516 N PRO A 36 -8.533 -3.667 1.413 1.00 0.00 N ATOM 517 CA PRO A 36 -9.537 -2.785 0.851 1.00 0.00 C ATOM 518 C PRO A 36 -10.714 -2.590 1.803 1.00 0.00 C ATOM 519 O PRO A 36 -10.562 -2.699 3.021 1.00 0.00 O ATOM 520 CB PRO A 36 -9.946 -3.543 -0.403 1.00 0.00 C ATOM 521 CG PRO A 36 -9.870 -4.973 -0.001 1.00 0.00 C ATOM 522 CD PRO A 36 -8.713 -5.063 0.959 1.00 0.00 C ATOM 0 HA PRO A 36 -9.178 -1.774 0.658 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -10.952 -3.271 -0.723 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.277 -3.327 -1.236 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.797 -5.297 0.471 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -9.712 -5.616 -0.867 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -8.933 -5.731 1.792 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -7.816 -5.446 0.472 1.00 0.00 H new ATOM 530 N LYS A 37 -11.873 -2.279 1.252 1.00 0.00 N ATOM 531 CA LYS A 37 -13.070 -2.096 2.054 1.00 0.00 C ATOM 532 C LYS A 37 -13.773 -3.435 2.234 1.00 0.00 C ATOM 533 O LYS A 37 -13.472 -4.138 3.219 1.00 0.00 O ATOM 534 CB LYS A 37 -14.021 -1.082 1.406 1.00 0.00 C ATOM 535 CG LYS A 37 -13.421 0.306 1.197 1.00 0.00 C ATOM 536 CD LYS A 37 -12.499 0.355 -0.015 1.00 0.00 C ATOM 537 CE LYS A 37 -11.971 1.758 -0.267 1.00 0.00 C ATOM 538 NZ LYS A 37 -13.068 2.734 -0.498 1.00 0.00 N ATOM 539 OXT LYS A 37 -14.602 -3.797 1.374 1.00 0.00 O ATOM 0 H LYS A 37 -12.011 -2.147 0.250 1.00 0.00 H new ATOM 0 HA LYS A 37 -12.777 -1.705 3.028 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -14.345 -1.472 0.441 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -14.911 -0.989 2.028 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -14.224 1.032 1.071 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.864 0.598 2.088 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -11.662 -0.326 0.137 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -13.038 0.006 -0.896 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -11.374 2.079 0.587 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.309 1.746 -1.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.674 3.611 -0.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -13.757 2.331 -1.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -13.541 2.944 0.404 1.00 0.00 H new TER 553 LYS A 37