USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 310 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 2 LYS NZ :NH3+ 130:sc= 0.445 (180deg=-0.343) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0.455 USER MOD Single : A 1 ASP N :NH3+ -140:sc= 1.25 (180deg=-0.653) USER MOD Single : A 6 SER OG : rot 9:sc= 0.219 USER MOD Single : A 13 ASN : amide:sc= -0.063 K(o=-0.063,f=-0.62) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.855 USER MOD Single : A 15 THR OG1 : rot -72:sc= 0.171 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc=-0.00442 K(o=-0.0044,f=-0.58) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HE2:sc= 0.0737 K(o=0.074,f=-1.4) USER MOD Single : A 34 SER OG : rot 180:sc= 0.252 USER MOD Single : A 37 ASN : amide:sc=-0.00457 X(o=-0.0046,f=-0.012) USER MOD Single : A 39 ASN : amide:sc= -0.104 K(o=-0.1,f=-3.8!) USER MOD Single : A 44 THR OG1 : rot 150:sc= -0.819 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -1.238 10.766 -0.160 1.00 0.00 N ATOM 2 CA ASP A 1 -1.037 9.300 -0.136 1.00 0.00 C ATOM 3 C ASP A 1 0.447 8.975 -0.139 1.00 0.00 C ATOM 4 O ASP A 1 1.219 9.575 -0.887 1.00 0.00 O ATOM 5 CB ASP A 1 -1.718 8.675 -1.357 1.00 0.00 C ATOM 6 CG ASP A 1 -3.208 8.930 -1.387 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.899 8.558 -0.417 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.695 9.511 -2.382 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.025 11.019 0.471 1.00 0.00 H new ATOM 0 H2 ASP A 1 -0.370 11.241 0.162 1.00 0.00 H new ATOM 0 H3 ASP A 1 -1.460 11.070 -1.130 1.00 0.00 H new ATOM 0 HA ASP A 1 -1.478 8.890 0.772 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.266 9.075 -2.265 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -1.537 7.600 -1.358 1.00 0.00 H new ATOM 15 N LYS A 2 0.841 8.036 0.706 1.00 0.00 N ATOM 16 CA LYS A 2 2.238 7.637 0.813 1.00 0.00 C ATOM 17 C LYS A 2 2.481 6.291 0.138 1.00 0.00 C ATOM 18 O LYS A 2 1.918 5.279 0.542 1.00 0.00 O ATOM 19 CB LYS A 2 2.634 7.557 2.291 1.00 0.00 C ATOM 20 CG LYS A 2 4.021 6.983 2.540 1.00 0.00 C ATOM 21 CD LYS A 2 5.117 7.897 2.021 1.00 0.00 C ATOM 22 CE LYS A 2 6.494 7.339 2.339 1.00 0.00 C ATOM 23 NZ LYS A 2 6.715 7.199 3.804 1.00 0.00 N ATOM 0 H LYS A 2 0.211 7.533 1.331 1.00 0.00 H new ATOM 0 HA LYS A 2 2.849 8.384 0.306 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.585 8.557 2.722 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.901 6.946 2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.160 6.821 3.609 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.102 6.009 2.057 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.012 8.020 0.943 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.011 8.886 2.467 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.610 6.367 1.860 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.257 7.995 1.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.068 6.243 4.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.414 7.902 4.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.818 7.354 4.307 1.00 0.00 H new ATOM 37 N LEU A 3 3.339 6.276 -0.866 1.00 0.00 N ATOM 38 CA LEU A 3 3.666 5.040 -1.559 1.00 0.00 C ATOM 39 C LEU A 3 4.740 4.300 -0.775 1.00 0.00 C ATOM 40 O LEU A 3 5.799 4.857 -0.482 1.00 0.00 O ATOM 41 CB LEU A 3 4.138 5.343 -2.994 1.00 0.00 C ATOM 42 CG LEU A 3 4.429 4.130 -3.900 1.00 0.00 C ATOM 43 CD1 LEU A 3 5.814 3.564 -3.640 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.374 3.051 -3.721 1.00 0.00 C ATOM 0 H LEU A 3 3.821 7.102 -1.220 1.00 0.00 H new ATOM 0 HA LEU A 3 2.780 4.409 -1.627 1.00 0.00 H new ATOM 0 HB2 LEU A 3 3.378 5.955 -3.480 1.00 0.00 H new ATOM 0 HB3 LEU A 3 5.043 5.947 -2.934 1.00 0.00 H new ATOM 0 HG LEU A 3 4.395 4.478 -4.932 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.987 2.710 -4.295 1.00 0.00 H new ATOM 0 HD12 LEU A 3 6.563 4.331 -3.837 1.00 0.00 H new ATOM 0 HD13 LEU A 3 5.887 3.244 -2.600 1.00 0.00 H new ATOM 0 HD21 LEU A 3 3.603 2.207 -4.371 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.367 2.718 -2.683 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.395 3.453 -3.980 1.00 0.00 H new ATOM 56 N ILE A 4 4.467 3.052 -0.427 1.00 0.00 N ATOM 57 CA ILE A 4 5.427 2.261 0.328 1.00 0.00 C ATOM 58 C ILE A 4 5.827 0.996 -0.422 1.00 0.00 C ATOM 59 O ILE A 4 6.873 0.413 -0.139 1.00 0.00 O ATOM 60 CB ILE A 4 4.902 1.874 1.727 1.00 0.00 C ATOM 61 CG1 ILE A 4 3.609 1.062 1.617 1.00 0.00 C ATOM 62 CG2 ILE A 4 4.689 3.122 2.572 1.00 0.00 C ATOM 63 CD1 ILE A 4 3.178 0.431 2.923 1.00 0.00 C ATOM 0 H ILE A 4 3.598 2.569 -0.652 1.00 0.00 H new ATOM 0 HA ILE A 4 6.302 2.899 0.452 1.00 0.00 H new ATOM 0 HB ILE A 4 5.648 1.249 2.217 1.00 0.00 H new ATOM 0 HG12 ILE A 4 2.811 1.711 1.256 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.744 0.278 0.871 1.00 0.00 H new ATOM 0 HG21 ILE A 4 4.319 2.836 3.556 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.634 3.654 2.680 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.961 3.771 2.085 1.00 0.00 H new ATOM 0 HD11 ILE A 4 2.255 -0.128 2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 4 3.958 -0.244 3.275 1.00 0.00 H new ATOM 0 HD13 ILE A 4 3.010 1.211 3.666 1.00 0.00 H new ATOM 75 N GLY A 5 5.006 0.567 -1.372 1.00 0.00 N ATOM 76 CA GLY A 5 5.333 -0.632 -2.112 1.00 0.00 C ATOM 77 C GLY A 5 4.242 -1.074 -3.061 1.00 0.00 C ATOM 78 O GLY A 5 3.649 -0.258 -3.769 1.00 0.00 O ATOM 0 H GLY A 5 4.133 1.021 -1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.248 -0.461 -2.678 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.540 -1.438 -1.408 1.00 0.00 H new ATOM 82 N SER A 6 3.988 -2.373 -3.088 1.00 0.00 N ATOM 83 CA SER A 6 2.984 -2.938 -3.969 1.00 0.00 C ATOM 84 C SER A 6 2.305 -4.138 -3.316 1.00 0.00 C ATOM 85 O SER A 6 2.939 -4.921 -2.606 1.00 0.00 O ATOM 86 CB SER A 6 3.641 -3.353 -5.288 1.00 0.00 C ATOM 87 OG SER A 6 2.682 -3.745 -6.251 1.00 0.00 O ATOM 0 H SER A 6 4.468 -3.058 -2.505 1.00 0.00 H new ATOM 0 HA SER A 6 2.221 -2.185 -4.165 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.230 -2.523 -5.678 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.332 -4.176 -5.107 1.00 0.00 H new ATOM 0 HG SER A 6 1.783 -3.542 -5.919 1.00 0.00 H new ATOM 93 N CYS A 7 1.014 -4.277 -3.570 1.00 0.00 N ATOM 94 CA CYS A 7 0.223 -5.372 -3.030 1.00 0.00 C ATOM 95 C CYS A 7 0.339 -6.602 -3.929 1.00 0.00 C ATOM 96 O CYS A 7 -0.621 -7.355 -4.094 1.00 0.00 O ATOM 97 CB CYS A 7 -1.245 -4.947 -2.937 1.00 0.00 C ATOM 98 SG CYS A 7 -1.504 -3.270 -2.268 1.00 0.00 S ATOM 0 H CYS A 7 0.484 -3.633 -4.157 1.00 0.00 H new ATOM 0 HA CYS A 7 0.598 -5.621 -2.037 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.690 -5.001 -3.931 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.778 -5.661 -2.310 1.00 0.00 H new ATOM 103 N VAL A 8 1.508 -6.793 -4.526 1.00 0.00 N ATOM 104 CA VAL A 8 1.729 -7.916 -5.424 1.00 0.00 C ATOM 105 C VAL A 8 2.859 -8.806 -4.927 1.00 0.00 C ATOM 106 O VAL A 8 3.910 -8.319 -4.501 1.00 0.00 O ATOM 107 CB VAL A 8 2.059 -7.428 -6.851 1.00 0.00 C ATOM 108 CG1 VAL A 8 2.111 -8.589 -7.828 1.00 0.00 C ATOM 109 CG2 VAL A 8 1.042 -6.402 -7.312 1.00 0.00 C ATOM 0 H VAL A 8 2.317 -6.184 -4.404 1.00 0.00 H new ATOM 0 HA VAL A 8 0.805 -8.494 -5.446 1.00 0.00 H new ATOM 0 HB VAL A 8 3.043 -6.960 -6.824 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.345 -8.215 -8.825 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.881 -9.294 -7.515 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.144 -9.092 -7.847 1.00 0.00 H new ATOM 0 HG21 VAL A 8 1.291 -6.070 -8.320 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.048 -6.850 -7.313 1.00 0.00 H new ATOM 0 HG23 VAL A 8 1.054 -5.548 -6.635 1.00 0.00 H new ATOM 119 N TRP A 9 2.633 -10.111 -4.990 1.00 0.00 N ATOM 120 CA TRP A 9 3.619 -11.086 -4.561 1.00 0.00 C ATOM 121 C TRP A 9 4.822 -11.066 -5.499 1.00 0.00 C ATOM 122 O TRP A 9 4.668 -11.064 -6.721 1.00 0.00 O ATOM 123 CB TRP A 9 2.996 -12.485 -4.530 1.00 0.00 C ATOM 124 CG TRP A 9 3.946 -13.557 -4.092 1.00 0.00 C ATOM 125 CD1 TRP A 9 4.238 -14.712 -4.756 1.00 0.00 C ATOM 126 CD2 TRP A 9 4.724 -13.576 -2.890 1.00 0.00 C ATOM 127 NE1 TRP A 9 5.153 -15.447 -4.044 1.00 0.00 N ATOM 128 CE2 TRP A 9 5.468 -14.771 -2.895 1.00 0.00 C ATOM 129 CE3 TRP A 9 4.867 -12.698 -1.812 1.00 0.00 C ATOM 130 CZ2 TRP A 9 6.339 -15.107 -1.865 1.00 0.00 C ATOM 131 CZ3 TRP A 9 5.733 -13.035 -0.791 1.00 0.00 C ATOM 132 CH2 TRP A 9 6.459 -14.230 -0.825 1.00 0.00 C ATOM 0 H TRP A 9 1.765 -10.519 -5.338 1.00 0.00 H new ATOM 0 HA TRP A 9 3.955 -10.828 -3.557 1.00 0.00 H new ATOM 0 HB2 TRP A 9 2.137 -12.476 -3.859 1.00 0.00 H new ATOM 0 HB3 TRP A 9 2.621 -12.728 -5.524 1.00 0.00 H new ATOM 0 HD1 TRP A 9 3.812 -15.006 -5.704 1.00 0.00 H new ATOM 0 HE1 TRP A 9 5.536 -16.350 -4.325 1.00 0.00 H new ATOM 0 HE3 TRP A 9 4.310 -11.773 -1.778 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 6.901 -16.029 -1.886 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 5.852 -12.365 0.048 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.129 -14.464 -0.011 1.00 0.00 H new ATOM 143 N GLY A 10 6.013 -11.035 -4.925 1.00 0.00 N ATOM 144 CA GLY A 10 7.218 -11.000 -5.725 1.00 0.00 C ATOM 145 C GLY A 10 7.950 -9.689 -5.570 1.00 0.00 C ATOM 146 O GLY A 10 9.183 -9.657 -5.520 1.00 0.00 O ATOM 0 H GLY A 10 6.167 -11.033 -3.917 1.00 0.00 H new ATOM 0 HA2 GLY A 10 7.874 -11.820 -5.432 1.00 0.00 H new ATOM 0 HA3 GLY A 10 6.964 -11.154 -6.774 1.00 0.00 H new ATOM 150 N ALA A 11 7.183 -8.611 -5.480 1.00 0.00 N ATOM 151 CA ALA A 11 7.735 -7.274 -5.319 1.00 0.00 C ATOM 152 C ALA A 11 8.535 -7.165 -4.026 1.00 0.00 C ATOM 153 O ALA A 11 8.161 -7.745 -3.003 1.00 0.00 O ATOM 154 CB ALA A 11 6.616 -6.245 -5.334 1.00 0.00 C ATOM 0 H ALA A 11 6.164 -8.639 -5.516 1.00 0.00 H new ATOM 0 HA ALA A 11 8.411 -7.079 -6.152 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.038 -5.247 -5.213 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.083 -6.301 -6.283 1.00 0.00 H new ATOM 0 HB3 ALA A 11 5.924 -6.448 -4.517 1.00 0.00 H new ATOM 160 N VAL A 12 9.631 -6.414 -4.076 1.00 0.00 N ATOM 161 CA VAL A 12 10.492 -6.213 -2.910 1.00 0.00 C ATOM 162 C VAL A 12 9.888 -5.148 -1.988 1.00 0.00 C ATOM 163 O VAL A 12 10.576 -4.257 -1.486 1.00 0.00 O ATOM 164 CB VAL A 12 11.920 -5.795 -3.337 1.00 0.00 C ATOM 165 CG1 VAL A 12 12.893 -5.897 -2.172 1.00 0.00 C ATOM 166 CG2 VAL A 12 12.399 -6.639 -4.509 1.00 0.00 C ATOM 0 H VAL A 12 9.947 -5.931 -4.917 1.00 0.00 H new ATOM 0 HA VAL A 12 10.561 -7.158 -2.372 1.00 0.00 H new ATOM 0 HB VAL A 12 11.883 -4.753 -3.654 1.00 0.00 H new ATOM 0 HG11 VAL A 12 13.888 -5.597 -2.502 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.565 -5.241 -1.366 1.00 0.00 H new ATOM 0 HG13 VAL A 12 12.924 -6.926 -1.813 1.00 0.00 H new ATOM 0 HG21 VAL A 12 13.405 -6.329 -4.794 1.00 0.00 H new ATOM 0 HG22 VAL A 12 12.411 -7.690 -4.220 1.00 0.00 H new ATOM 0 HG23 VAL A 12 11.725 -6.503 -5.355 1.00 0.00 H new ATOM 176 N ASN A 13 8.582 -5.254 -1.794 1.00 0.00 N ATOM 177 CA ASN A 13 7.812 -4.334 -0.966 1.00 0.00 C ATOM 178 C ASN A 13 6.359 -4.789 -0.951 1.00 0.00 C ATOM 179 O ASN A 13 5.430 -3.990 -1.100 1.00 0.00 O ATOM 180 CB ASN A 13 7.922 -2.888 -1.481 1.00 0.00 C ATOM 181 CG ASN A 13 7.864 -2.786 -2.997 1.00 0.00 C ATOM 182 OD1 ASN A 13 6.890 -3.192 -3.630 1.00 0.00 O ATOM 183 ND2 ASN A 13 8.915 -2.237 -3.587 1.00 0.00 N ATOM 0 H ASN A 13 8.017 -5.993 -2.213 1.00 0.00 H new ATOM 0 HA ASN A 13 8.214 -4.345 0.047 1.00 0.00 H new ATOM 0 HB2 ASN A 13 7.115 -2.294 -1.052 1.00 0.00 H new ATOM 0 HB3 ASN A 13 8.858 -2.454 -1.130 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.936 -2.138 -4.602 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.703 -1.913 -3.026 1.00 0.00 H new ATOM 190 N TYR A 14 6.184 -6.094 -0.772 1.00 0.00 N ATOM 191 CA TYR A 14 4.865 -6.710 -0.737 1.00 0.00 C ATOM 192 C TYR A 14 4.037 -6.150 0.414 1.00 0.00 C ATOM 193 O TYR A 14 4.504 -6.075 1.552 1.00 0.00 O ATOM 194 CB TYR A 14 5.001 -8.228 -0.597 1.00 0.00 C ATOM 195 CG TYR A 14 3.683 -8.968 -0.594 1.00 0.00 C ATOM 196 CD1 TYR A 14 2.683 -8.647 -1.501 1.00 0.00 C ATOM 197 CD2 TYR A 14 3.439 -9.987 0.318 1.00 0.00 C ATOM 198 CE1 TYR A 14 1.480 -9.318 -1.503 1.00 0.00 C ATOM 199 CE2 TYR A 14 2.236 -10.665 0.322 1.00 0.00 C ATOM 200 CZ TYR A 14 1.259 -10.327 -0.591 1.00 0.00 C ATOM 201 OH TYR A 14 0.058 -10.996 -0.594 1.00 0.00 O ATOM 0 H TYR A 14 6.953 -6.753 -0.647 1.00 0.00 H new ATOM 0 HA TYR A 14 4.352 -6.481 -1.671 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.615 -8.604 -1.416 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.533 -8.451 0.328 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.851 -7.857 -2.218 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.202 -10.253 1.035 1.00 0.00 H new ATOM 0 HE1 TYR A 14 0.713 -9.054 -2.216 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.061 -11.456 1.036 1.00 0.00 H new ATOM 0 HH TYR A 14 0.062 -11.678 0.109 1.00 0.00 H new ATOM 211 N THR A 15 2.816 -5.746 0.107 1.00 0.00 N ATOM 212 CA THR A 15 1.927 -5.176 1.102 1.00 0.00 C ATOM 213 C THR A 15 0.466 -5.504 0.805 1.00 0.00 C ATOM 214 O THR A 15 -0.303 -4.640 0.390 1.00 0.00 O ATOM 215 CB THR A 15 2.113 -3.649 1.177 1.00 0.00 C ATOM 216 OG1 THR A 15 2.660 -3.166 -0.060 1.00 0.00 O ATOM 217 CG2 THR A 15 3.030 -3.273 2.328 1.00 0.00 C ATOM 0 H THR A 15 2.417 -5.803 -0.830 1.00 0.00 H new ATOM 0 HA THR A 15 2.186 -5.620 2.063 1.00 0.00 H new ATOM 0 HB THR A 15 1.140 -3.190 1.349 1.00 0.00 H new ATOM 0 HG1 THR A 15 3.600 -3.434 -0.129 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.147 -2.190 2.361 1.00 0.00 H new ATOM 0 HG22 THR A 15 2.597 -3.620 3.266 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.005 -3.739 2.184 1.00 0.00 H new ATOM 225 N SER A 16 0.086 -6.760 1.034 1.00 0.00 N ATOM 226 CA SER A 16 -1.286 -7.200 0.808 1.00 0.00 C ATOM 227 C SER A 16 -2.231 -6.411 1.709 1.00 0.00 C ATOM 228 O SER A 16 -3.219 -5.834 1.252 1.00 0.00 O ATOM 229 CB SER A 16 -1.415 -8.702 1.086 1.00 0.00 C ATOM 230 OG SER A 16 -2.715 -9.178 0.781 1.00 0.00 O ATOM 0 H SER A 16 0.711 -7.490 1.376 1.00 0.00 H new ATOM 0 HA SER A 16 -1.552 -7.019 -0.233 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.679 -9.247 0.495 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.191 -8.899 2.134 1.00 0.00 H new ATOM 0 HG SER A 16 -2.764 -10.139 0.968 1.00 0.00 H new ATOM 236 N ASN A 17 -1.897 -6.360 2.992 1.00 0.00 N ATOM 237 CA ASN A 17 -2.685 -5.617 3.964 1.00 0.00 C ATOM 238 C ASN A 17 -2.197 -4.177 4.004 1.00 0.00 C ATOM 239 O ASN A 17 -1.825 -3.670 5.060 1.00 0.00 O ATOM 240 CB ASN A 17 -2.578 -6.249 5.355 1.00 0.00 C ATOM 241 CG ASN A 17 -3.199 -7.632 5.429 1.00 0.00 C ATOM 242 OD1 ASN A 17 -2.775 -8.555 4.731 1.00 0.00 O ATOM 243 ND2 ASN A 17 -4.204 -7.789 6.277 1.00 0.00 N ATOM 0 H ASN A 17 -1.080 -6.828 3.385 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.733 -5.643 3.664 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -1.528 -6.313 5.639 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -3.065 -5.599 6.082 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -4.656 -8.699 6.370 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.526 -7.000 6.838 1.00 0.00 H new ATOM 250 N CYS A 18 -2.175 -3.550 2.833 1.00 0.00 N ATOM 251 CA CYS A 18 -1.704 -2.175 2.659 1.00 0.00 C ATOM 252 C CYS A 18 -2.216 -1.241 3.761 1.00 0.00 C ATOM 253 O CYS A 18 -1.431 -0.545 4.407 1.00 0.00 O ATOM 254 CB CYS A 18 -2.146 -1.667 1.279 1.00 0.00 C ATOM 255 SG CYS A 18 -1.466 -0.044 0.807 1.00 0.00 S ATOM 0 H CYS A 18 -2.487 -3.985 1.965 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.616 -2.176 2.729 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.854 -2.400 0.527 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.234 -1.608 1.261 1.00 0.00 H new ATOM 260 N ARG A 19 -3.524 -1.235 3.980 1.00 0.00 N ATOM 261 CA ARG A 19 -4.128 -0.386 5.004 1.00 0.00 C ATOM 262 C ARG A 19 -3.566 -0.694 6.392 1.00 0.00 C ATOM 263 O ARG A 19 -3.177 0.217 7.129 1.00 0.00 O ATOM 264 CB ARG A 19 -5.651 -0.557 4.986 1.00 0.00 C ATOM 265 CG ARG A 19 -6.385 0.260 6.038 1.00 0.00 C ATOM 266 CD ARG A 19 -7.880 0.293 5.763 1.00 0.00 C ATOM 267 NE ARG A 19 -8.194 1.051 4.550 1.00 0.00 N ATOM 268 CZ ARG A 19 -9.425 1.218 4.065 1.00 0.00 C ATOM 269 NH1 ARG A 19 -10.462 0.620 4.636 1.00 0.00 N ATOM 270 NH2 ARG A 19 -9.615 1.986 3.002 1.00 0.00 N ATOM 0 H ARG A 19 -4.190 -1.809 3.463 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.881 0.651 4.778 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.025 -0.278 4.001 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.888 -1.611 5.131 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -6.203 -0.165 7.025 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.992 1.277 6.052 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.253 -0.726 5.661 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.396 0.738 6.614 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.420 1.480 4.042 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.322 0.026 5.453 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.400 0.754 4.258 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.821 2.447 2.557 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -10.555 2.116 2.628 1.00 0.00 H new ATOM 284 N ALA A 20 -3.524 -1.972 6.741 1.00 0.00 N ATOM 285 CA ALA A 20 -3.016 -2.404 8.038 1.00 0.00 C ATOM 286 C ALA A 20 -1.532 -2.068 8.213 1.00 0.00 C ATOM 287 O ALA A 20 -1.123 -1.591 9.272 1.00 0.00 O ATOM 288 CB ALA A 20 -3.244 -3.896 8.221 1.00 0.00 C ATOM 0 H ALA A 20 -3.838 -2.734 6.140 1.00 0.00 H new ATOM 0 HA ALA A 20 -3.567 -1.859 8.804 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.860 -4.206 9.193 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.311 -4.110 8.167 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -2.724 -4.443 7.434 1.00 0.00 H new ATOM 294 N GLU A 21 -0.735 -2.328 7.181 1.00 0.00 N ATOM 295 CA GLU A 21 0.704 -2.063 7.228 1.00 0.00 C ATOM 296 C GLU A 21 0.982 -0.578 7.439 1.00 0.00 C ATOM 297 O GLU A 21 1.837 -0.207 8.243 1.00 0.00 O ATOM 298 CB GLU A 21 1.383 -2.537 5.936 1.00 0.00 C ATOM 299 CG GLU A 21 1.153 -4.007 5.605 1.00 0.00 C ATOM 300 CD GLU A 21 1.832 -4.961 6.569 1.00 0.00 C ATOM 301 OE1 GLU A 21 1.504 -4.944 7.774 1.00 0.00 O ATOM 302 OE2 GLU A 21 2.692 -5.751 6.122 1.00 0.00 O ATOM 0 H GLU A 21 -1.060 -2.723 6.299 1.00 0.00 H new ATOM 0 HA GLU A 21 1.115 -2.618 8.072 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.021 -1.930 5.106 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.455 -2.359 6.017 1.00 0.00 H new ATOM 0 HG2 GLU A 21 0.081 -4.207 5.604 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.515 -4.204 4.596 1.00 0.00 H new ATOM 309 N CYS A 22 0.262 0.270 6.721 1.00 0.00 N ATOM 310 CA CYS A 22 0.449 1.710 6.842 1.00 0.00 C ATOM 311 C CYS A 22 0.033 2.208 8.224 1.00 0.00 C ATOM 312 O CYS A 22 0.687 3.083 8.801 1.00 0.00 O ATOM 313 CB CYS A 22 -0.318 2.441 5.746 1.00 0.00 C ATOM 314 SG CYS A 22 0.207 1.988 4.065 1.00 0.00 S ATOM 0 H CYS A 22 -0.454 -0.011 6.051 1.00 0.00 H new ATOM 0 HA CYS A 22 1.511 1.924 6.721 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.382 2.229 5.855 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.192 3.515 5.880 1.00 0.00 H new ATOM 319 N LYS A 23 -1.038 1.640 8.770 1.00 0.00 N ATOM 320 CA LYS A 23 -1.505 2.028 10.098 1.00 0.00 C ATOM 321 C LYS A 23 -0.451 1.707 11.151 1.00 0.00 C ATOM 322 O LYS A 23 -0.356 2.388 12.172 1.00 0.00 O ATOM 323 CB LYS A 23 -2.830 1.349 10.440 1.00 0.00 C ATOM 324 CG LYS A 23 -4.026 1.984 9.750 1.00 0.00 C ATOM 325 CD LYS A 23 -5.331 1.416 10.274 1.00 0.00 C ATOM 326 CE LYS A 23 -6.532 2.155 9.706 1.00 0.00 C ATOM 327 NZ LYS A 23 -7.809 1.637 10.259 1.00 0.00 N ATOM 0 H LYS A 23 -1.595 0.915 8.318 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.673 3.105 10.092 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -2.774 0.297 10.160 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -2.981 1.384 11.519 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -4.008 3.063 9.906 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -3.960 1.816 8.675 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.398 0.359 10.016 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -5.345 1.480 11.362 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.444 3.218 9.929 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.539 2.057 8.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.605 2.165 9.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.905 0.628 10.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -7.813 1.754 11.292 1.00 0.00 H new ATOM 341 N ARG A 24 0.357 0.683 10.877 1.00 0.00 N ATOM 342 CA ARG A 24 1.429 0.286 11.783 1.00 0.00 C ATOM 343 C ARG A 24 2.395 1.449 11.976 1.00 0.00 C ATOM 344 O ARG A 24 2.767 1.780 13.100 1.00 0.00 O ATOM 345 CB ARG A 24 2.183 -0.921 11.230 1.00 0.00 C ATOM 346 CG ARG A 24 1.343 -2.180 11.134 1.00 0.00 C ATOM 347 CD ARG A 24 2.031 -3.235 10.285 1.00 0.00 C ATOM 348 NE ARG A 24 3.365 -3.551 10.782 1.00 0.00 N ATOM 349 CZ ARG A 24 4.243 -4.312 10.137 1.00 0.00 C ATOM 350 NH1 ARG A 24 3.933 -4.837 8.961 1.00 0.00 N ATOM 351 NH2 ARG A 24 5.435 -4.548 10.670 1.00 0.00 N ATOM 0 H ARG A 24 0.288 0.114 10.033 1.00 0.00 H new ATOM 0 HA ARG A 24 0.989 0.012 12.742 1.00 0.00 H new ATOM 0 HB2 ARG A 24 2.566 -0.675 10.239 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.046 -1.120 11.865 1.00 0.00 H new ATOM 0 HG2 ARG A 24 1.160 -2.576 12.133 1.00 0.00 H new ATOM 0 HG3 ARG A 24 0.371 -1.940 10.703 1.00 0.00 H new ATOM 0 HD2 ARG A 24 1.425 -4.141 10.271 1.00 0.00 H new ATOM 0 HD3 ARG A 24 2.101 -2.883 9.256 1.00 0.00 H new ATOM 0 HE ARG A 24 3.642 -3.163 11.683 1.00 0.00 H new ATOM 0 HH11 ARG A 24 3.018 -4.658 8.548 1.00 0.00 H new ATOM 0 HH12 ARG A 24 4.609 -5.421 8.469 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.678 -4.145 11.575 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.109 -5.132 10.175 1.00 0.00 H new ATOM 365 N ARG A 25 2.777 2.084 10.869 1.00 0.00 N ATOM 366 CA ARG A 25 3.678 3.230 10.927 1.00 0.00 C ATOM 367 C ARG A 25 2.969 4.405 11.581 1.00 0.00 C ATOM 368 O ARG A 25 3.485 5.020 12.513 1.00 0.00 O ATOM 369 CB ARG A 25 4.173 3.639 9.534 1.00 0.00 C ATOM 370 CG ARG A 25 5.224 2.714 8.948 1.00 0.00 C ATOM 371 CD ARG A 25 4.593 1.512 8.274 1.00 0.00 C ATOM 372 NE ARG A 25 5.595 0.546 7.822 1.00 0.00 N ATOM 373 CZ ARG A 25 6.417 0.744 6.791 1.00 0.00 C ATOM 374 NH1 ARG A 25 6.265 1.802 6.003 1.00 0.00 N ATOM 375 NH2 ARG A 25 7.366 -0.143 6.525 1.00 0.00 N ATOM 0 H ARG A 25 2.478 1.826 9.929 1.00 0.00 H new ATOM 0 HA ARG A 25 4.547 2.940 11.518 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.321 3.678 8.855 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.583 4.647 9.589 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.830 3.261 8.226 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.896 2.378 9.738 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.908 1.025 8.969 1.00 0.00 H new ATOM 0 HD3 ARG A 25 4.000 1.844 7.422 1.00 0.00 H new ATOM 0 HE ARG A 25 5.669 -0.336 8.329 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.516 2.470 6.185 1.00 0.00 H new ATOM 0 HH12 ARG A 25 6.898 1.947 5.216 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.466 -0.974 7.108 1.00 0.00 H new ATOM 0 HH22 ARG A 25 7.996 0.005 5.737 1.00 0.00 H new ATOM 389 N GLY A 26 1.773 4.701 11.095 1.00 0.00 N ATOM 390 CA GLY A 26 0.999 5.792 11.651 1.00 0.00 C ATOM 391 C GLY A 26 0.235 6.556 10.592 1.00 0.00 C ATOM 392 O GLY A 26 0.033 7.762 10.714 1.00 0.00 O ATOM 0 H GLY A 26 1.324 4.205 10.325 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.298 5.398 12.387 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.665 6.475 12.178 1.00 0.00 H new ATOM 396 N TYR A 27 -0.198 5.855 9.555 1.00 0.00 N ATOM 397 CA TYR A 27 -0.953 6.480 8.482 1.00 0.00 C ATOM 398 C TYR A 27 -2.443 6.286 8.698 1.00 0.00 C ATOM 399 O TYR A 27 -2.862 5.326 9.349 1.00 0.00 O ATOM 400 CB TYR A 27 -0.546 5.921 7.119 1.00 0.00 C ATOM 401 CG TYR A 27 0.899 6.184 6.765 1.00 0.00 C ATOM 402 CD1 TYR A 27 1.273 7.360 6.133 1.00 0.00 C ATOM 403 CD2 TYR A 27 1.886 5.259 7.073 1.00 0.00 C ATOM 404 CE1 TYR A 27 2.595 7.606 5.814 1.00 0.00 C ATOM 405 CE2 TYR A 27 3.208 5.494 6.760 1.00 0.00 C ATOM 406 CZ TYR A 27 3.558 6.670 6.130 1.00 0.00 C ATOM 407 OH TYR A 27 4.876 6.912 5.814 1.00 0.00 O ATOM 0 H TYR A 27 -0.039 4.855 9.435 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.727 7.546 8.495 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.724 4.846 7.109 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.185 6.357 6.351 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.520 8.094 5.886 1.00 0.00 H new ATOM 0 HD2 TYR A 27 1.614 4.338 7.567 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.873 8.526 5.320 1.00 0.00 H new ATOM 0 HE2 TYR A 27 3.964 4.763 7.006 1.00 0.00 H new ATOM 0 HH TYR A 27 5.426 6.155 6.105 1.00 0.00 H new ATOM 417 N LYS A 28 -3.233 7.203 8.155 1.00 0.00 N ATOM 418 CA LYS A 28 -4.686 7.153 8.278 1.00 0.00 C ATOM 419 C LYS A 28 -5.231 5.827 7.763 1.00 0.00 C ATOM 420 O LYS A 28 -6.175 5.267 8.324 1.00 0.00 O ATOM 421 CB LYS A 28 -5.324 8.314 7.513 1.00 0.00 C ATOM 422 CG LYS A 28 -4.867 9.683 7.989 1.00 0.00 C ATOM 423 CD LYS A 28 -5.172 9.893 9.465 1.00 0.00 C ATOM 424 CE LYS A 28 -6.667 9.860 9.733 1.00 0.00 C ATOM 425 NZ LYS A 28 -6.979 9.975 11.181 1.00 0.00 N ATOM 0 H LYS A 28 -2.888 7.999 7.619 1.00 0.00 H new ATOM 0 HA LYS A 28 -4.939 7.241 9.334 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.091 8.211 6.453 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -6.408 8.249 7.609 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.795 9.789 7.820 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.361 10.457 7.401 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -4.678 9.120 10.054 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -4.764 10.850 9.790 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.149 10.675 9.193 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.084 8.930 9.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.010 9.948 11.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.541 9.184 11.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.605 10.874 11.546 1.00 0.00 H new ATOM 439 N GLY A 29 -4.629 5.325 6.699 1.00 0.00 N ATOM 440 CA GLY A 29 -5.059 4.067 6.134 1.00 0.00 C ATOM 441 C GLY A 29 -4.119 3.575 5.059 1.00 0.00 C ATOM 442 O GLY A 29 -2.924 3.853 5.099 1.00 0.00 O ATOM 0 H GLY A 29 -3.848 5.768 6.215 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -5.127 3.320 6.925 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.059 4.181 5.716 1.00 0.00 H new ATOM 446 N GLY A 30 -4.666 2.859 4.093 1.00 0.00 N ATOM 447 CA GLY A 30 -3.876 2.331 3.001 1.00 0.00 C ATOM 448 C GLY A 30 -4.767 1.712 1.953 1.00 0.00 C ATOM 449 O GLY A 30 -5.868 1.265 2.274 1.00 0.00 O ATOM 0 H GLY A 30 -5.659 2.630 4.045 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.282 3.129 2.556 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.177 1.585 3.378 1.00 0.00 H new ATOM 453 N HIS A 31 -4.315 1.700 0.709 1.00 0.00 N ATOM 454 CA HIS A 31 -5.106 1.142 -0.378 1.00 0.00 C ATOM 455 C HIS A 31 -4.242 0.889 -1.603 1.00 0.00 C ATOM 456 O HIS A 31 -3.336 1.665 -1.908 1.00 0.00 O ATOM 457 CB HIS A 31 -6.264 2.084 -0.740 1.00 0.00 C ATOM 458 CG HIS A 31 -5.848 3.365 -1.411 1.00 0.00 C ATOM 459 ND1 HIS A 31 -4.974 4.272 -0.848 1.00 0.00 N ATOM 460 CD2 HIS A 31 -6.205 3.888 -2.605 1.00 0.00 C ATOM 461 CE1 HIS A 31 -4.817 5.295 -1.667 1.00 0.00 C ATOM 462 NE2 HIS A 31 -5.552 5.086 -2.739 1.00 0.00 N ATOM 0 H HIS A 31 -3.407 2.069 0.427 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.516 0.190 -0.040 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.954 1.554 -1.396 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.813 2.328 0.169 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.520 4.168 0.059 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -6.880 3.444 -3.321 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.192 6.157 -1.488 1.00 0.00 H new ATOM 471 N CYS A 32 -4.532 -0.188 -2.305 1.00 0.00 N ATOM 472 CA CYS A 32 -3.797 -0.531 -3.504 1.00 0.00 C ATOM 473 C CYS A 32 -4.367 0.242 -4.690 1.00 0.00 C ATOM 474 O CYS A 32 -5.568 0.180 -4.967 1.00 0.00 O ATOM 475 CB CYS A 32 -3.876 -2.039 -3.747 1.00 0.00 C ATOM 476 SG CYS A 32 -3.523 -3.048 -2.265 1.00 0.00 S ATOM 0 H CYS A 32 -5.276 -0.843 -2.063 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.749 -0.258 -3.383 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.872 -2.286 -4.114 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.171 -2.308 -4.534 1.00 0.00 H new ATOM 481 N GLY A 33 -3.511 0.980 -5.376 1.00 0.00 N ATOM 482 CA GLY A 33 -3.945 1.764 -6.510 1.00 0.00 C ATOM 483 C GLY A 33 -2.835 1.951 -7.523 1.00 0.00 C ATOM 484 O GLY A 33 -2.030 1.042 -7.735 1.00 0.00 O ATOM 0 H GLY A 33 -2.515 1.050 -5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -4.794 1.274 -6.987 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -4.292 2.739 -6.167 1.00 0.00 H new ATOM 488 N SER A 34 -2.793 3.123 -8.146 1.00 0.00 N ATOM 489 CA SER A 34 -1.779 3.435 -9.146 1.00 0.00 C ATOM 490 C SER A 34 -1.891 2.475 -10.339 1.00 0.00 C ATOM 491 O SER A 34 -3.000 2.170 -10.792 1.00 0.00 O ATOM 492 CB SER A 34 -0.381 3.388 -8.514 1.00 0.00 C ATOM 493 OG SER A 34 0.613 3.899 -9.388 1.00 0.00 O ATOM 0 H SER A 34 -3.456 3.879 -7.974 1.00 0.00 H new ATOM 0 HA SER A 34 -1.944 4.446 -9.519 1.00 0.00 H new ATOM 0 HB2 SER A 34 -0.382 3.964 -7.589 1.00 0.00 H new ATOM 0 HB3 SER A 34 -0.137 2.359 -8.249 1.00 0.00 H new ATOM 0 HG SER A 34 1.488 3.854 -8.950 1.00 0.00 H new ATOM 499 N PHE A 35 -0.752 2.010 -10.840 1.00 0.00 N ATOM 500 CA PHE A 35 -0.715 1.098 -11.978 1.00 0.00 C ATOM 501 C PHE A 35 -1.474 -0.192 -11.675 1.00 0.00 C ATOM 502 O PHE A 35 -1.097 -0.941 -10.779 1.00 0.00 O ATOM 503 CB PHE A 35 0.739 0.779 -12.340 1.00 0.00 C ATOM 504 CG PHE A 35 0.887 -0.142 -13.520 1.00 0.00 C ATOM 505 CD1 PHE A 35 0.321 0.177 -14.744 1.00 0.00 C ATOM 506 CD2 PHE A 35 1.595 -1.328 -13.403 1.00 0.00 C ATOM 507 CE1 PHE A 35 0.458 -0.668 -15.827 1.00 0.00 C ATOM 508 CE2 PHE A 35 1.735 -2.177 -14.483 1.00 0.00 C ATOM 509 CZ PHE A 35 1.165 -1.847 -15.697 1.00 0.00 C ATOM 0 H PHE A 35 0.167 2.253 -10.471 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.201 1.585 -12.823 1.00 0.00 H new ATOM 0 HB2 PHE A 35 1.263 1.711 -12.551 1.00 0.00 H new ATOM 0 HB3 PHE A 35 1.227 0.328 -11.476 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.234 1.097 -14.852 1.00 0.00 H new ATOM 0 HD2 PHE A 35 2.042 -1.591 -12.456 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.012 -0.407 -16.776 1.00 0.00 H new ATOM 0 HE2 PHE A 35 2.289 -3.098 -14.379 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.272 -2.510 -16.543 1.00 0.00 H new ATOM 519 N ALA A 36 -2.543 -0.429 -12.439 1.00 0.00 N ATOM 520 CA ALA A 36 -3.391 -1.621 -12.301 1.00 0.00 C ATOM 521 C ALA A 36 -3.806 -1.883 -10.851 1.00 0.00 C ATOM 522 O ALA A 36 -4.070 -3.025 -10.471 1.00 0.00 O ATOM 523 CB ALA A 36 -2.681 -2.839 -12.878 1.00 0.00 C ATOM 0 H ALA A 36 -2.849 0.205 -13.177 1.00 0.00 H new ATOM 0 HA ALA A 36 -4.306 -1.432 -12.863 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -3.318 -3.717 -12.770 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -2.470 -2.671 -13.934 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.746 -3.002 -12.343 1.00 0.00 H new ATOM 529 N ASN A 37 -3.858 -0.819 -10.054 1.00 0.00 N ATOM 530 CA ASN A 37 -4.231 -0.901 -8.639 1.00 0.00 C ATOM 531 C ASN A 37 -3.388 -1.924 -7.883 1.00 0.00 C ATOM 532 O ASN A 37 -3.891 -2.639 -7.014 1.00 0.00 O ATOM 533 CB ASN A 37 -5.721 -1.220 -8.467 1.00 0.00 C ATOM 534 CG ASN A 37 -6.611 -0.029 -8.761 1.00 0.00 C ATOM 535 OD1 ASN A 37 -6.688 0.439 -9.898 1.00 0.00 O ATOM 536 ND2 ASN A 37 -7.277 0.479 -7.737 1.00 0.00 N ATOM 0 H ASN A 37 -3.643 0.127 -10.369 1.00 0.00 H new ATOM 0 HA ASN A 37 -4.034 0.082 -8.211 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -5.991 -2.043 -9.129 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -5.900 -1.560 -7.447 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.882 1.289 -7.873 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.185 0.061 -6.811 1.00 0.00 H new ATOM 543 N VAL A 38 -2.102 -1.993 -8.209 1.00 0.00 N ATOM 544 CA VAL A 38 -1.209 -2.930 -7.544 1.00 0.00 C ATOM 545 C VAL A 38 -0.356 -2.217 -6.492 1.00 0.00 C ATOM 546 O VAL A 38 -0.070 -2.775 -5.439 1.00 0.00 O ATOM 547 CB VAL A 38 -0.302 -3.696 -8.545 1.00 0.00 C ATOM 548 CG1 VAL A 38 -1.142 -4.392 -9.604 1.00 0.00 C ATOM 549 CG2 VAL A 38 0.726 -2.783 -9.197 1.00 0.00 C ATOM 0 H VAL A 38 -1.659 -1.416 -8.924 1.00 0.00 H new ATOM 0 HA VAL A 38 -1.840 -3.667 -7.048 1.00 0.00 H new ATOM 0 HB VAL A 38 0.244 -4.449 -7.976 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -0.488 -4.923 -10.296 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -1.817 -5.102 -9.125 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -1.724 -3.651 -10.152 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.339 -3.361 -9.889 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.214 -1.989 -9.741 1.00 0.00 H new ATOM 0 HG23 VAL A 38 1.363 -2.345 -8.428 1.00 0.00 H new ATOM 559 N ASN A 39 0.042 -0.985 -6.787 1.00 0.00 N ATOM 560 CA ASN A 39 0.868 -0.190 -5.876 1.00 0.00 C ATOM 561 C ASN A 39 0.133 0.107 -4.570 1.00 0.00 C ATOM 562 O ASN A 39 -1.001 0.579 -4.581 1.00 0.00 O ATOM 563 CB ASN A 39 1.274 1.127 -6.547 1.00 0.00 C ATOM 564 CG ASN A 39 2.243 0.937 -7.701 1.00 0.00 C ATOM 565 OD1 ASN A 39 2.082 0.043 -8.528 1.00 0.00 O ATOM 566 ND2 ASN A 39 3.232 1.808 -7.796 1.00 0.00 N ATOM 0 H ASN A 39 -0.195 -0.509 -7.657 1.00 0.00 H new ATOM 0 HA ASN A 39 1.759 -0.773 -5.642 1.00 0.00 H new ATOM 0 HB2 ASN A 39 0.380 1.632 -6.912 1.00 0.00 H new ATOM 0 HB3 ASN A 39 1.729 1.781 -5.803 1.00 0.00 H new ATOM 0 HD21 ASN A 39 3.890 1.750 -8.573 1.00 0.00 H new ATOM 0 HD22 ASN A 39 3.338 2.539 -7.092 1.00 0.00 H new ATOM 573 N CYS A 40 0.791 -0.158 -3.450 1.00 0.00 N ATOM 574 CA CYS A 40 0.204 0.092 -2.138 1.00 0.00 C ATOM 575 C CYS A 40 0.453 1.530 -1.705 1.00 0.00 C ATOM 576 O CYS A 40 1.594 1.927 -1.445 1.00 0.00 O ATOM 577 CB CYS A 40 0.779 -0.879 -1.103 1.00 0.00 C ATOM 578 SG CYS A 40 0.527 -0.388 0.640 1.00 0.00 S ATOM 0 H CYS A 40 1.734 -0.547 -3.422 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.872 -0.067 -2.208 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.329 -1.860 -1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.849 -0.987 -1.283 1.00 0.00 H new ATOM 583 N TRP A 41 -0.619 2.303 -1.617 1.00 0.00 N ATOM 584 CA TRP A 41 -0.520 3.689 -1.201 1.00 0.00 C ATOM 585 C TRP A 41 -1.228 3.904 0.125 1.00 0.00 C ATOM 586 O TRP A 41 -2.430 3.659 0.251 1.00 0.00 O ATOM 587 CB TRP A 41 -1.123 4.630 -2.246 1.00 0.00 C ATOM 588 CG TRP A 41 -0.312 4.764 -3.491 1.00 0.00 C ATOM 589 CD1 TRP A 41 -0.145 3.844 -4.484 1.00 0.00 C ATOM 590 CD2 TRP A 41 0.454 5.903 -3.864 1.00 0.00 C ATOM 591 NE1 TRP A 41 0.678 4.354 -5.459 1.00 0.00 N ATOM 592 CE2 TRP A 41 1.058 5.619 -5.098 1.00 0.00 C ATOM 593 CE3 TRP A 41 0.682 7.139 -3.270 1.00 0.00 C ATOM 594 CZ2 TRP A 41 1.879 6.533 -5.748 1.00 0.00 C ATOM 595 CZ3 TRP A 41 1.494 8.043 -3.910 1.00 0.00 C ATOM 596 CH2 TRP A 41 2.085 7.739 -5.140 1.00 0.00 C ATOM 0 H TRP A 41 -1.567 1.991 -1.829 1.00 0.00 H new ATOM 0 HA TRP A 41 0.540 3.916 -1.091 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -2.117 4.271 -2.511 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -1.249 5.617 -1.800 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.593 2.861 -4.501 1.00 0.00 H new ATOM 0 HE1 TRP A 41 0.960 3.870 -6.311 1.00 0.00 H new ATOM 0 HE3 TRP A 41 0.228 7.384 -2.321 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 2.337 6.299 -6.698 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 1.679 9.005 -3.455 1.00 0.00 H new ATOM 0 HH2 TRP A 41 2.717 8.472 -5.619 1.00 0.00 H new ATOM 607 N CYS A 42 -0.488 4.385 1.099 1.00 0.00 N ATOM 608 CA CYS A 42 -1.041 4.665 2.405 1.00 0.00 C ATOM 609 C CYS A 42 -1.927 5.891 2.322 1.00 0.00 C ATOM 610 O CYS A 42 -1.508 6.928 1.804 1.00 0.00 O ATOM 611 CB CYS A 42 0.075 4.911 3.418 1.00 0.00 C ATOM 612 SG CYS A 42 1.311 3.583 3.492 1.00 0.00 S ATOM 0 H CYS A 42 0.507 4.592 1.009 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.626 3.805 2.731 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.576 5.847 3.171 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.367 5.038 4.406 1.00 0.00 H new ATOM 617 N GLU A 43 -3.142 5.778 2.833 1.00 0.00 N ATOM 618 CA GLU A 43 -4.066 6.894 2.818 1.00 0.00 C ATOM 619 C GLU A 43 -3.504 7.995 3.700 1.00 0.00 C ATOM 620 O GLU A 43 -3.326 7.812 4.908 1.00 0.00 O ATOM 621 CB GLU A 43 -5.448 6.442 3.288 1.00 0.00 C ATOM 622 CG GLU A 43 -6.030 5.345 2.411 1.00 0.00 C ATOM 623 CD GLU A 43 -7.328 4.770 2.942 1.00 0.00 C ATOM 624 OE1 GLU A 43 -7.835 5.263 3.971 1.00 0.00 O ATOM 625 OE2 GLU A 43 -7.844 3.815 2.327 1.00 0.00 O ATOM 0 H GLU A 43 -3.508 4.928 3.261 1.00 0.00 H new ATOM 0 HA GLU A 43 -4.183 7.278 1.805 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.380 6.084 4.315 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.124 7.297 3.292 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.201 5.743 1.411 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.299 4.542 2.314 1.00 0.00 H new ATOM 632 N THR A 44 -3.174 9.112 3.078 1.00 0.00 N ATOM 633 CA THR A 44 -2.576 10.233 3.773 1.00 0.00 C ATOM 634 C THR A 44 -2.951 11.532 3.072 1.00 0.00 C ATOM 635 O THR A 44 -3.411 12.473 3.749 1.00 0.00 O ATOM 636 CB THR A 44 -1.039 10.088 3.803 1.00 0.00 C ATOM 637 OG1 THR A 44 -0.687 8.799 4.317 1.00 0.00 O ATOM 638 CG2 THR A 44 -0.396 11.168 4.659 1.00 0.00 C ATOM 639 OXT THR A 44 -2.798 11.596 1.830 1.00 0.00 O ATOM 0 H THR A 44 -3.313 9.266 2.079 1.00 0.00 H new ATOM 0 HA THR A 44 -2.950 10.250 4.797 1.00 0.00 H new ATOM 0 HB THR A 44 -0.670 10.197 2.783 1.00 0.00 H new ATOM 0 HG1 THR A 44 0.160 8.508 3.919 1.00 0.00 H new ATOM 0 HG21 THR A 44 0.686 11.037 4.658 1.00 0.00 H new ATOM 0 HG22 THR A 44 -0.643 12.149 4.253 1.00 0.00 H new ATOM 0 HG23 THR A 44 -0.770 11.094 5.680 1.00 0.00 H new TER 647 THR A 44