USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 302 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 LYS NZ :NH3+ -157:sc= -0.966 (180deg=-2.51!) USER MOD Set 1.2: A 13 GLN : amide:sc=-0.000336 K(o=-0.97,f=-17!) USER MOD Single : A 5 ASN : amide:sc= -0.231 K(o=-0.23,f=-2.7!) USER MOD Single : A 7 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0627) USER MOD Single : A 11 SER OG : rot 180:sc= 0.608 USER MOD Single : A 16 LYS NZ :NH3+ 169:sc=-0.00677 (180deg=-0.125) USER MOD Single : A 19 LYS NZ :NH3+ 172:sc=-0.00471 (180deg=-0.123) USER MOD Single : A 23 MET CE :methyl 140:sc= -4.17! (180deg=-7.87!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 177:sc= 0 (180deg=-0.00944) USER MOD Single : A 30 ASN :FLIP amide:sc= -0.115 F(o=-2.4!,f=-0.12) USER MOD Single : A 32 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0692) USER MOD Single : A 34 HIS :FLIP no HD1:sc= -0.766 F(o=-1.8,f=-0.77) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 160:sc= -0.0807 (180deg=-0.448) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 3.403 7.089 -1.653 1.00 0.56 N ATOM 11 CA VAL A 2 2.971 6.231 -2.746 1.00 0.51 C ATOM 12 C VAL A 2 1.561 5.715 -2.486 1.00 0.37 C ATOM 13 O VAL A 2 1.358 4.772 -1.718 1.00 0.40 O ATOM 14 CB VAL A 2 3.929 5.034 -2.947 1.00 0.66 C ATOM 15 CG1 VAL A 2 3.526 4.219 -4.169 1.00 1.16 C ATOM 16 CG2 VAL A 2 5.370 5.512 -3.064 1.00 1.02 C ATOM 0 HA VAL A 2 2.981 6.832 -3.655 1.00 0.51 H new ATOM 0 HB VAL A 2 3.856 4.388 -2.072 1.00 0.66 H new ATOM 0 HG11 VAL A 2 4.214 3.382 -4.291 1.00 1.16 H new ATOM 0 HG12 VAL A 2 2.513 3.840 -4.035 1.00 1.16 H new ATOM 0 HG13 VAL A 2 3.563 4.851 -5.056 1.00 1.16 H new ATOM 0 HG21 VAL A 2 6.028 4.654 -3.205 1.00 1.02 H new ATOM 0 HG22 VAL A 2 5.462 6.184 -3.917 1.00 1.02 H new ATOM 0 HG23 VAL A 2 5.653 6.040 -2.154 1.00 1.02 H new ATOM 26 N ILE A 3 0.587 6.355 -3.106 1.00 0.38 N ATOM 27 CA ILE A 3 -0.799 5.957 -2.948 1.00 0.33 C ATOM 28 C ILE A 3 -1.276 5.225 -4.194 1.00 0.33 C ATOM 29 O ILE A 3 -1.208 5.760 -5.301 1.00 0.44 O ATOM 30 CB ILE A 3 -1.719 7.170 -2.685 1.00 0.46 C ATOM 31 CG1 ILE A 3 -1.173 8.028 -1.536 1.00 1.26 C ATOM 32 CG2 ILE A 3 -3.141 6.707 -2.380 1.00 1.18 C ATOM 33 CD1 ILE A 3 -0.949 7.264 -0.247 1.00 1.48 C ATOM 0 H ILE A 3 0.731 7.153 -3.724 1.00 0.38 H new ATOM 0 HA ILE A 3 -0.852 5.296 -2.083 1.00 0.33 H new ATOM 0 HB ILE A 3 -1.742 7.783 -3.586 1.00 0.46 H new ATOM 0 HG12 ILE A 3 -0.230 8.477 -1.848 1.00 1.26 H new ATOM 0 HG13 ILE A 3 -1.868 8.846 -1.345 1.00 1.26 H new ATOM 0 HG21 ILE A 3 -3.775 7.575 -2.197 1.00 1.18 H new ATOM 0 HG22 ILE A 3 -3.531 6.145 -3.229 1.00 1.18 H new ATOM 0 HG23 ILE A 3 -3.134 6.070 -1.496 1.00 1.18 H new ATOM 0 HD11 ILE A 3 -0.563 7.941 0.515 1.00 1.48 H new ATOM 0 HD12 ILE A 3 -1.893 6.837 0.092 1.00 1.48 H new ATOM 0 HD13 ILE A 3 -0.230 6.463 -0.419 1.00 1.48 H new ATOM 45 N ILE A 4 -1.726 3.995 -4.018 1.00 0.31 N ATOM 46 CA ILE A 4 -2.228 3.213 -5.131 1.00 0.35 C ATOM 47 C ILE A 4 -3.745 3.116 -5.067 1.00 0.31 C ATOM 48 O ILE A 4 -4.327 2.982 -3.986 1.00 0.29 O ATOM 49 CB ILE A 4 -1.602 1.802 -5.175 1.00 0.41 C ATOM 50 CG1 ILE A 4 -1.911 1.019 -3.896 1.00 0.37 C ATOM 51 CG2 ILE A 4 -0.101 1.914 -5.373 1.00 0.51 C ATOM 52 CD1 ILE A 4 -1.322 -0.379 -3.878 1.00 0.47 C ATOM 0 H ILE A 4 -1.754 3.518 -3.117 1.00 0.31 H new ATOM 0 HA ILE A 4 -1.940 3.727 -6.048 1.00 0.35 H new ATOM 0 HB ILE A 4 -2.038 1.258 -6.013 1.00 0.41 H new ATOM 0 HG12 ILE A 4 -1.530 1.575 -3.039 1.00 0.37 H new ATOM 0 HG13 ILE A 4 -2.992 0.950 -3.776 1.00 0.37 H new ATOM 0 HG21 ILE A 4 0.337 0.917 -5.404 1.00 0.51 H new ATOM 0 HG22 ILE A 4 0.105 2.430 -6.311 1.00 0.51 H new ATOM 0 HG23 ILE A 4 0.334 2.476 -4.547 1.00 0.51 H new ATOM 0 HD11 ILE A 4 -1.583 -0.872 -2.941 1.00 0.47 H new ATOM 0 HD12 ILE A 4 -1.722 -0.953 -4.714 1.00 0.47 H new ATOM 0 HD13 ILE A 4 -0.237 -0.318 -3.966 1.00 0.47 H new ATOM 64 N ASN A 5 -4.378 3.193 -6.230 1.00 0.39 N ATOM 65 CA ASN A 5 -5.835 3.218 -6.332 1.00 0.43 C ATOM 66 C ASN A 5 -6.444 1.824 -6.204 1.00 0.41 C ATOM 67 O ASN A 5 -7.489 1.535 -6.792 1.00 0.72 O ATOM 68 CB ASN A 5 -6.264 3.846 -7.663 1.00 0.57 C ATOM 69 CG ASN A 5 -5.859 5.302 -7.790 1.00 1.30 C ATOM 70 OD1 ASN A 5 -4.863 5.742 -7.214 1.00 1.80 O ATOM 71 ND2 ASN A 5 -6.626 6.058 -8.554 1.00 1.92 N ATOM 0 H ASN A 5 -3.899 3.240 -7.129 1.00 0.39 H new ATOM 0 HA ASN A 5 -6.205 3.822 -5.503 1.00 0.43 H new ATOM 0 HB2 ASN A 5 -5.824 3.280 -8.484 1.00 0.57 H new ATOM 0 HB3 ASN A 5 -7.346 3.766 -7.764 1.00 0.57 H new ATOM 0 HD21 ASN A 5 -6.402 7.045 -8.684 1.00 1.92 H new ATOM 0 HD22 ASN A 5 -7.443 5.655 -9.014 1.00 1.92 H new ATOM 78 N VAL A 6 -5.793 0.965 -5.439 1.00 0.35 N ATOM 79 CA VAL A 6 -6.326 -0.357 -5.148 1.00 0.35 C ATOM 80 C VAL A 6 -7.174 -0.281 -3.886 1.00 0.33 C ATOM 81 O VAL A 6 -6.816 0.424 -2.944 1.00 0.34 O ATOM 82 CB VAL A 6 -5.194 -1.393 -4.956 1.00 0.40 C ATOM 83 CG1 VAL A 6 -5.767 -2.773 -4.660 1.00 0.45 C ATOM 84 CG2 VAL A 6 -4.304 -1.440 -6.187 1.00 0.46 C ATOM 0 H VAL A 6 -4.890 1.160 -5.006 1.00 0.35 H new ATOM 0 HA VAL A 6 -6.933 -0.681 -5.993 1.00 0.35 H new ATOM 0 HB VAL A 6 -4.591 -1.085 -4.102 1.00 0.40 H new ATOM 0 HG11 VAL A 6 -4.952 -3.485 -4.529 1.00 0.45 H new ATOM 0 HG12 VAL A 6 -6.363 -2.732 -3.748 1.00 0.45 H new ATOM 0 HG13 VAL A 6 -6.397 -3.091 -5.491 1.00 0.45 H new ATOM 0 HG21 VAL A 6 -3.512 -2.174 -6.036 1.00 0.46 H new ATOM 0 HG22 VAL A 6 -4.899 -1.722 -7.056 1.00 0.46 H new ATOM 0 HG23 VAL A 6 -3.861 -0.458 -6.354 1.00 0.46 H new ATOM 94 N LYS A 7 -8.310 -0.968 -3.871 1.00 0.37 N ATOM 95 CA LYS A 7 -9.172 -0.946 -2.701 1.00 0.41 C ATOM 96 C LYS A 7 -8.651 -1.933 -1.666 1.00 0.40 C ATOM 97 O LYS A 7 -8.632 -3.147 -1.892 1.00 0.51 O ATOM 98 CB LYS A 7 -10.626 -1.255 -3.071 1.00 0.54 C ATOM 99 CG LYS A 7 -11.633 -0.587 -2.145 1.00 0.90 C ATOM 100 CD LYS A 7 -11.570 -1.148 -0.730 1.00 0.62 C ATOM 101 CE LYS A 7 -12.024 -0.130 0.307 1.00 0.68 C ATOM 102 NZ LYS A 7 -13.387 0.388 0.031 1.00 1.28 N ATOM 0 H LYS A 7 -8.650 -1.539 -4.645 1.00 0.37 H new ATOM 0 HA LYS A 7 -9.156 0.058 -2.276 1.00 0.41 H new ATOM 0 HB2 LYS A 7 -10.811 -0.929 -4.095 1.00 0.54 H new ATOM 0 HB3 LYS A 7 -10.779 -2.334 -3.047 1.00 0.54 H new ATOM 0 HG2 LYS A 7 -11.444 0.486 -2.118 1.00 0.90 H new ATOM 0 HG3 LYS A 7 -12.638 -0.723 -2.544 1.00 0.90 H new ATOM 0 HD2 LYS A 7 -12.197 -2.037 -0.664 1.00 0.62 H new ATOM 0 HD3 LYS A 7 -10.549 -1.461 -0.509 1.00 0.62 H new ATOM 0 HE2 LYS A 7 -12.006 -0.589 1.295 1.00 0.68 H new ATOM 0 HE3 LYS A 7 -11.320 0.702 0.329 1.00 0.68 H new ATOM 0 HZ1 LYS A 7 -13.712 0.957 0.838 1.00 1.28 H new ATOM 0 HZ2 LYS A 7 -13.367 0.980 -0.824 1.00 1.28 H new ATOM 0 HZ3 LYS A 7 -14.038 -0.409 -0.115 1.00 1.28 H new ATOM 116 N CYS A 8 -8.237 -1.398 -0.536 1.00 0.35 N ATOM 117 CA CYS A 8 -7.588 -2.176 0.504 1.00 0.38 C ATOM 118 C CYS A 8 -8.587 -2.951 1.369 1.00 0.33 C ATOM 119 O CYS A 8 -8.949 -2.528 2.453 1.00 0.35 O ATOM 120 CB CYS A 8 -6.760 -1.223 1.371 1.00 0.44 C ATOM 121 SG CYS A 8 -7.741 0.111 2.143 1.00 0.74 S ATOM 0 H CYS A 8 -8.340 -0.409 -0.310 1.00 0.35 H new ATOM 0 HA CYS A 8 -6.950 -2.922 0.030 1.00 0.38 H new ATOM 0 HB2 CYS A 8 -6.265 -1.797 2.154 1.00 0.44 H new ATOM 0 HB3 CYS A 8 -5.976 -0.777 0.758 1.00 0.44 H new ATOM 126 N LYS A 9 -9.001 -4.125 0.920 1.00 0.35 N ATOM 127 CA LYS A 9 -9.848 -4.977 1.755 1.00 0.37 C ATOM 128 C LYS A 9 -8.998 -5.572 2.871 1.00 0.30 C ATOM 129 O LYS A 9 -9.509 -6.099 3.858 1.00 0.39 O ATOM 130 CB LYS A 9 -10.517 -6.088 0.934 1.00 0.52 C ATOM 131 CG LYS A 9 -11.810 -5.658 0.245 1.00 1.04 C ATOM 132 CD LYS A 9 -11.575 -4.640 -0.863 1.00 1.20 C ATOM 133 CE LYS A 9 -11.172 -5.297 -2.180 1.00 1.95 C ATOM 134 NZ LYS A 9 -9.852 -5.974 -2.111 1.00 2.62 N ATOM 0 H LYS A 9 -8.773 -4.508 0.003 1.00 0.35 H new ATOM 0 HA LYS A 9 -10.647 -4.370 2.181 1.00 0.37 H new ATOM 0 HB2 LYS A 9 -9.815 -6.441 0.179 1.00 0.52 H new ATOM 0 HB3 LYS A 9 -10.730 -6.932 1.590 1.00 0.52 H new ATOM 0 HG2 LYS A 9 -12.304 -6.536 -0.172 1.00 1.04 H new ATOM 0 HG3 LYS A 9 -12.488 -5.233 0.986 1.00 1.04 H new ATOM 0 HD2 LYS A 9 -12.483 -4.056 -1.014 1.00 1.20 H new ATOM 0 HD3 LYS A 9 -10.795 -3.944 -0.554 1.00 1.20 H new ATOM 0 HE2 LYS A 9 -11.933 -6.024 -2.465 1.00 1.95 H new ATOM 0 HE3 LYS A 9 -11.145 -4.540 -2.964 1.00 1.95 H new ATOM 0 HZ1 LYS A 9 -9.453 -6.055 -3.068 1.00 2.62 H new ATOM 0 HZ2 LYS A 9 -9.208 -5.418 -1.513 1.00 2.62 H new ATOM 0 HZ3 LYS A 9 -9.970 -6.923 -1.703 1.00 2.62 H new ATOM 148 N ILE A 10 -7.694 -5.399 2.704 1.00 0.25 N ATOM 149 CA ILE A 10 -6.658 -5.910 3.599 1.00 0.30 C ATOM 150 C ILE A 10 -5.335 -5.278 3.193 1.00 0.28 C ATOM 151 O ILE A 10 -5.055 -5.132 2.007 1.00 0.32 O ATOM 152 CB ILE A 10 -6.492 -7.453 3.547 1.00 0.47 C ATOM 153 CG1 ILE A 10 -6.624 -7.973 2.109 1.00 0.54 C ATOM 154 CG2 ILE A 10 -7.481 -8.151 4.475 1.00 0.59 C ATOM 155 CD1 ILE A 10 -6.393 -9.462 1.973 1.00 0.78 C ATOM 0 H ILE A 10 -7.312 -4.880 1.913 1.00 0.25 H new ATOM 0 HA ILE A 10 -6.956 -5.655 4.616 1.00 0.30 H new ATOM 0 HB ILE A 10 -5.488 -7.689 3.899 1.00 0.47 H new ATOM 0 HG12 ILE A 10 -7.620 -7.734 1.736 1.00 0.54 H new ATOM 0 HG13 ILE A 10 -5.912 -7.445 1.475 1.00 0.54 H new ATOM 0 HG21 ILE A 10 -7.338 -9.230 4.414 1.00 0.59 H new ATOM 0 HG22 ILE A 10 -7.314 -7.820 5.500 1.00 0.59 H new ATOM 0 HG23 ILE A 10 -8.499 -7.903 4.175 1.00 0.59 H new ATOM 0 HD11 ILE A 10 -6.503 -9.753 0.929 1.00 0.78 H new ATOM 0 HD12 ILE A 10 -5.387 -9.707 2.314 1.00 0.78 H new ATOM 0 HD13 ILE A 10 -7.122 -10.000 2.579 1.00 0.78 H new ATOM 167 N SER A 11 -4.530 -4.895 4.165 1.00 0.29 N ATOM 168 CA SER A 11 -3.284 -4.192 3.884 1.00 0.29 C ATOM 169 C SER A 11 -2.238 -5.123 3.272 1.00 0.29 C ATOM 170 O SER A 11 -1.268 -4.666 2.668 1.00 0.36 O ATOM 171 CB SER A 11 -2.740 -3.556 5.164 1.00 0.35 C ATOM 172 OG SER A 11 -3.723 -2.742 5.783 1.00 0.40 O ATOM 0 H SER A 11 -4.712 -5.056 5.156 1.00 0.29 H new ATOM 0 HA SER A 11 -3.499 -3.410 3.156 1.00 0.29 H new ATOM 0 HB2 SER A 11 -2.421 -4.336 5.855 1.00 0.35 H new ATOM 0 HB3 SER A 11 -1.860 -2.957 4.931 1.00 0.35 H new ATOM 0 HG SER A 11 -3.353 -2.347 6.600 1.00 0.40 H new ATOM 178 N ARG A 12 -2.448 -6.425 3.408 1.00 0.36 N ATOM 179 CA ARG A 12 -1.495 -7.402 2.897 1.00 0.45 C ATOM 180 C ARG A 12 -1.478 -7.400 1.373 1.00 0.44 C ATOM 181 O ARG A 12 -0.432 -7.599 0.755 1.00 0.52 O ATOM 182 CB ARG A 12 -1.825 -8.807 3.404 1.00 0.62 C ATOM 183 CG ARG A 12 -1.924 -8.913 4.915 1.00 0.88 C ATOM 184 CD ARG A 12 -0.722 -8.299 5.615 1.00 1.35 C ATOM 185 NE ARG A 12 0.541 -8.945 5.266 1.00 1.99 N ATOM 186 CZ ARG A 12 1.574 -9.043 6.106 1.00 2.79 C ATOM 187 NH1 ARG A 12 1.445 -8.645 7.369 1.00 3.13 N ATOM 188 NH2 ARG A 12 2.720 -9.569 5.694 1.00 3.74 N ATOM 0 H ARG A 12 -3.266 -6.828 3.866 1.00 0.36 H new ATOM 0 HA ARG A 12 -0.508 -7.118 3.262 1.00 0.45 H new ATOM 0 HB2 ARG A 12 -2.770 -9.127 2.965 1.00 0.62 H new ATOM 0 HB3 ARG A 12 -1.059 -9.498 3.051 1.00 0.62 H new ATOM 0 HG2 ARG A 12 -2.833 -8.415 5.253 1.00 0.88 H new ATOM 0 HG3 ARG A 12 -2.011 -9.962 5.199 1.00 0.88 H new ATOM 0 HD2 ARG A 12 -0.663 -7.241 5.361 1.00 1.35 H new ATOM 0 HD3 ARG A 12 -0.868 -8.360 6.693 1.00 1.35 H new ATOM 0 HE ARG A 12 0.639 -9.342 4.332 1.00 1.99 H new ATOM 0 HH11 ARG A 12 0.557 -8.265 7.696 1.00 3.13 H new ATOM 0 HH12 ARG A 12 2.234 -8.720 8.011 1.00 3.13 H new ATOM 0 HH21 ARG A 12 2.813 -9.900 4.734 1.00 3.74 H new ATOM 0 HH22 ARG A 12 3.508 -9.643 6.338 1.00 3.74 H new ATOM 202 N GLN A 13 -2.637 -7.147 0.771 1.00 0.43 N ATOM 203 CA GLN A 13 -2.760 -7.173 -0.682 1.00 0.58 C ATOM 204 C GLN A 13 -2.149 -5.917 -1.288 1.00 0.48 C ATOM 205 O GLN A 13 -1.806 -5.885 -2.469 1.00 0.62 O ATOM 206 CB GLN A 13 -4.228 -7.293 -1.101 1.00 0.78 C ATOM 207 CG GLN A 13 -5.045 -6.039 -0.874 1.00 0.79 C ATOM 208 CD GLN A 13 -6.460 -6.144 -1.410 1.00 1.32 C ATOM 209 OE1 GLN A 13 -7.391 -5.557 -0.858 1.00 2.20 O ATOM 210 NE2 GLN A 13 -6.631 -6.872 -2.501 1.00 1.58 N ATOM 0 H GLN A 13 -3.501 -6.923 1.265 1.00 0.43 H new ATOM 0 HA GLN A 13 -2.221 -8.045 -1.052 1.00 0.58 H new ATOM 0 HB2 GLN A 13 -4.272 -7.555 -2.158 1.00 0.78 H new ATOM 0 HB3 GLN A 13 -4.685 -8.115 -0.550 1.00 0.78 H new ATOM 0 HG2 GLN A 13 -5.083 -5.826 0.194 1.00 0.79 H new ATOM 0 HG3 GLN A 13 -4.545 -5.196 -1.350 1.00 0.79 H new ATOM 0 HE21 GLN A 13 -5.834 -7.344 -2.930 1.00 1.58 H new ATOM 0 HE22 GLN A 13 -7.559 -6.962 -2.914 1.00 1.58 H new ATOM 219 N CYS A 14 -2.019 -4.885 -0.470 1.00 0.36 N ATOM 220 CA CYS A 14 -1.451 -3.625 -0.917 1.00 0.44 C ATOM 221 C CYS A 14 0.055 -3.630 -0.740 1.00 0.31 C ATOM 222 O CYS A 14 0.787 -3.052 -1.539 1.00 0.30 O ATOM 223 CB CYS A 14 -2.043 -2.468 -0.121 1.00 0.66 C ATOM 224 SG CYS A 14 -3.863 -2.400 -0.135 1.00 1.18 S ATOM 0 H CYS A 14 -2.300 -4.896 0.510 1.00 0.36 H new ATOM 0 HA CYS A 14 -1.689 -3.501 -1.973 1.00 0.44 H new ATOM 0 HB2 CYS A 14 -1.702 -2.541 0.912 1.00 0.66 H new ATOM 0 HB3 CYS A 14 -1.653 -1.531 -0.520 1.00 0.66 H new ATOM 229 N LEU A 15 0.517 -4.301 0.301 1.00 0.29 N ATOM 230 CA LEU A 15 1.921 -4.246 0.658 1.00 0.27 C ATOM 231 C LEU A 15 2.752 -5.235 -0.141 1.00 0.25 C ATOM 232 O LEU A 15 3.943 -5.022 -0.331 1.00 0.27 O ATOM 233 CB LEU A 15 2.105 -4.471 2.155 1.00 0.37 C ATOM 234 CG LEU A 15 2.890 -3.370 2.852 1.00 0.73 C ATOM 235 CD1 LEU A 15 2.698 -3.449 4.359 1.00 1.08 C ATOM 236 CD2 LEU A 15 4.363 -3.452 2.507 1.00 1.31 C ATOM 0 H LEU A 15 -0.056 -4.886 0.909 1.00 0.29 H new ATOM 0 HA LEU A 15 2.280 -3.248 0.408 1.00 0.27 H new ATOM 0 HB2 LEU A 15 1.124 -4.556 2.623 1.00 0.37 H new ATOM 0 HB3 LEU A 15 2.616 -5.421 2.310 1.00 0.37 H new ATOM 0 HG LEU A 15 2.509 -2.411 2.500 1.00 0.73 H new ATOM 0 HD11 LEU A 15 3.267 -2.654 4.840 1.00 1.08 H new ATOM 0 HD12 LEU A 15 1.641 -3.334 4.598 1.00 1.08 H new ATOM 0 HD13 LEU A 15 3.049 -4.416 4.720 1.00 1.08 H new ATOM 0 HD21 LEU A 15 4.901 -2.654 3.018 1.00 1.31 H new ATOM 0 HD22 LEU A 15 4.758 -4.417 2.824 1.00 1.31 H new ATOM 0 HD23 LEU A 15 4.491 -3.344 1.430 1.00 1.31 H new ATOM 248 N LYS A 16 2.132 -6.311 -0.619 1.00 0.32 N ATOM 249 CA LYS A 16 2.848 -7.262 -1.461 1.00 0.41 C ATOM 250 C LYS A 16 3.458 -6.559 -2.688 1.00 0.38 C ATOM 251 O LYS A 16 4.644 -6.737 -2.964 1.00 0.42 O ATOM 252 CB LYS A 16 1.953 -8.439 -1.880 1.00 0.52 C ATOM 253 CG LYS A 16 2.635 -9.430 -2.814 1.00 0.70 C ATOM 254 CD LYS A 16 3.890 -10.022 -2.190 1.00 0.86 C ATOM 255 CE LYS A 16 4.579 -10.998 -3.133 1.00 1.60 C ATOM 256 NZ LYS A 16 5.104 -10.324 -4.349 1.00 2.13 N ATOM 0 H LYS A 16 1.155 -6.543 -0.442 1.00 0.32 H new ATOM 0 HA LYS A 16 3.664 -7.675 -0.868 1.00 0.41 H new ATOM 0 HB2 LYS A 16 1.621 -8.967 -0.986 1.00 0.52 H new ATOM 0 HB3 LYS A 16 1.061 -8.048 -2.369 1.00 0.52 H new ATOM 0 HG2 LYS A 16 1.940 -10.232 -3.064 1.00 0.70 H new ATOM 0 HG3 LYS A 16 2.894 -8.931 -3.748 1.00 0.70 H new ATOM 0 HD2 LYS A 16 4.580 -9.220 -1.928 1.00 0.86 H new ATOM 0 HD3 LYS A 16 3.630 -10.533 -1.263 1.00 0.86 H new ATOM 0 HE2 LYS A 16 5.399 -11.490 -2.609 1.00 1.60 H new ATOM 0 HE3 LYS A 16 3.875 -11.777 -3.426 1.00 1.60 H new ATOM 0 HZ1 LYS A 16 5.721 -10.979 -4.870 1.00 2.13 H new ATOM 0 HZ2 LYS A 16 4.310 -10.038 -4.958 1.00 2.13 H new ATOM 0 HZ3 LYS A 16 5.648 -9.482 -4.072 1.00 2.13 H new ATOM 270 N PRO A 17 2.682 -5.740 -3.440 1.00 0.37 N ATOM 271 CA PRO A 17 3.230 -4.967 -4.555 1.00 0.40 C ATOM 272 C PRO A 17 4.070 -3.779 -4.091 1.00 0.31 C ATOM 273 O PRO A 17 5.034 -3.405 -4.760 1.00 0.34 O ATOM 274 CB PRO A 17 1.991 -4.471 -5.320 1.00 0.49 C ATOM 275 CG PRO A 17 0.832 -5.192 -4.724 1.00 0.53 C ATOM 276 CD PRO A 17 1.232 -5.522 -3.319 1.00 0.41 C ATOM 0 HA PRO A 17 3.901 -5.576 -5.161 1.00 0.40 H new ATOM 0 HB2 PRO A 17 1.875 -3.392 -5.219 1.00 0.49 H new ATOM 0 HB3 PRO A 17 2.078 -4.684 -6.386 1.00 0.49 H new ATOM 0 HG2 PRO A 17 -0.064 -4.571 -4.739 1.00 0.53 H new ATOM 0 HG3 PRO A 17 0.603 -6.096 -5.288 1.00 0.53 H new ATOM 0 HD2 PRO A 17 1.000 -4.709 -2.630 1.00 0.41 H new ATOM 0 HD3 PRO A 17 0.718 -6.409 -2.949 1.00 0.41 H new ATOM 284 N CYS A 18 3.726 -3.183 -2.945 1.00 0.26 N ATOM 285 CA CYS A 18 4.416 -1.981 -2.508 1.00 0.23 C ATOM 286 C CYS A 18 5.805 -2.305 -1.967 1.00 0.19 C ATOM 287 O CYS A 18 6.797 -1.736 -2.416 1.00 0.21 O ATOM 288 CB CYS A 18 3.585 -1.214 -1.475 1.00 0.27 C ATOM 289 SG CYS A 18 2.109 -0.402 -2.180 1.00 0.36 S ATOM 0 H CYS A 18 2.989 -3.510 -2.320 1.00 0.26 H new ATOM 0 HA CYS A 18 4.544 -1.337 -3.378 1.00 0.23 H new ATOM 0 HB2 CYS A 18 3.271 -1.902 -0.691 1.00 0.27 H new ATOM 0 HB3 CYS A 18 4.214 -0.459 -1.003 1.00 0.27 H new ATOM 294 N LYS A 19 5.884 -3.242 -1.031 1.00 0.21 N ATOM 295 CA LYS A 19 7.145 -3.606 -0.423 1.00 0.26 C ATOM 296 C LYS A 19 8.098 -4.160 -1.472 1.00 0.30 C ATOM 297 O LYS A 19 9.307 -3.924 -1.420 1.00 0.38 O ATOM 298 CB LYS A 19 6.887 -4.637 0.674 1.00 0.37 C ATOM 299 CG LYS A 19 7.969 -4.698 1.725 1.00 0.59 C ATOM 300 CD LYS A 19 9.173 -5.476 1.249 1.00 0.77 C ATOM 301 CE LYS A 19 10.332 -5.296 2.194 1.00 1.16 C ATOM 302 NZ LYS A 19 10.004 -5.754 3.569 1.00 1.65 N ATOM 0 H LYS A 19 5.081 -3.763 -0.679 1.00 0.21 H new ATOM 0 HA LYS A 19 7.610 -2.723 0.016 1.00 0.26 H new ATOM 0 HB2 LYS A 19 5.937 -4.408 1.158 1.00 0.37 H new ATOM 0 HB3 LYS A 19 6.783 -5.621 0.217 1.00 0.37 H new ATOM 0 HG2 LYS A 19 8.273 -3.686 1.992 1.00 0.59 H new ATOM 0 HG3 LYS A 19 7.572 -5.161 2.629 1.00 0.59 H new ATOM 0 HD2 LYS A 19 8.921 -6.534 1.172 1.00 0.77 H new ATOM 0 HD3 LYS A 19 9.456 -5.142 0.251 1.00 0.77 H new ATOM 0 HE2 LYS A 19 11.193 -5.852 1.822 1.00 1.16 H new ATOM 0 HE3 LYS A 19 10.619 -4.245 2.221 1.00 1.16 H new ATOM 0 HZ1 LYS A 19 10.864 -5.740 4.154 1.00 1.65 H new ATOM 0 HZ2 LYS A 19 9.292 -5.120 3.985 1.00 1.65 H new ATOM 0 HZ3 LYS A 19 9.626 -6.722 3.532 1.00 1.65 H new ATOM 316 N ASP A 20 7.539 -4.870 -2.440 1.00 0.32 N ATOM 317 CA ASP A 20 8.331 -5.457 -3.512 1.00 0.41 C ATOM 318 C ASP A 20 8.978 -4.369 -4.366 1.00 0.38 C ATOM 319 O ASP A 20 10.047 -4.572 -4.943 1.00 0.48 O ATOM 320 CB ASP A 20 7.458 -6.363 -4.381 1.00 0.50 C ATOM 321 CG ASP A 20 8.269 -7.152 -5.382 1.00 0.75 C ATOM 322 OD1 ASP A 20 8.993 -8.082 -4.974 1.00 0.87 O ATOM 323 OD2 ASP A 20 8.175 -6.848 -6.590 1.00 1.03 O ATOM 0 H ASP A 20 6.538 -5.054 -2.506 1.00 0.32 H new ATOM 0 HA ASP A 20 9.123 -6.057 -3.063 1.00 0.41 H new ATOM 0 HB2 ASP A 20 6.904 -7.051 -3.742 1.00 0.50 H new ATOM 0 HB3 ASP A 20 6.723 -5.757 -4.910 1.00 0.50 H new ATOM 328 N ALA A 21 8.337 -3.207 -4.421 1.00 0.33 N ATOM 329 CA ALA A 21 8.853 -2.077 -5.184 1.00 0.38 C ATOM 330 C ALA A 21 9.631 -1.112 -4.291 1.00 0.40 C ATOM 331 O ALA A 21 10.137 -0.091 -4.756 1.00 0.70 O ATOM 332 CB ALA A 21 7.715 -1.351 -5.888 1.00 0.42 C ATOM 0 H ALA A 21 7.455 -3.023 -3.944 1.00 0.33 H new ATOM 0 HA ALA A 21 9.542 -2.465 -5.935 1.00 0.38 H new ATOM 0 HB1 ALA A 21 8.115 -0.510 -6.454 1.00 0.42 H new ATOM 0 HB2 ALA A 21 7.210 -2.038 -6.567 1.00 0.42 H new ATOM 0 HB3 ALA A 21 7.004 -0.985 -5.148 1.00 0.42 H new ATOM 338 N GLY A 22 9.736 -1.445 -3.009 1.00 0.42 N ATOM 339 CA GLY A 22 10.452 -0.591 -2.082 1.00 0.47 C ATOM 340 C GLY A 22 9.544 0.347 -1.330 1.00 0.44 C ATOM 341 O GLY A 22 9.823 1.540 -1.217 1.00 0.81 O ATOM 0 H GLY A 22 9.339 -2.289 -2.597 1.00 0.42 H new ATOM 0 HA2 GLY A 22 10.996 -1.212 -1.370 1.00 0.47 H new ATOM 0 HA3 GLY A 22 11.194 -0.010 -2.630 1.00 0.47 H new ATOM 345 N MET A 23 8.456 -0.195 -0.816 1.00 0.47 N ATOM 346 CA MET A 23 7.586 0.527 0.081 1.00 0.43 C ATOM 347 C MET A 23 7.453 -0.235 1.385 1.00 0.45 C ATOM 348 O MET A 23 6.782 -1.260 1.465 1.00 0.67 O ATOM 349 CB MET A 23 6.217 0.789 -0.547 1.00 0.62 C ATOM 350 CG MET A 23 6.201 2.010 -1.447 1.00 1.16 C ATOM 351 SD MET A 23 6.911 1.733 -3.083 1.00 1.80 S ATOM 352 CE MET A 23 5.559 0.905 -3.916 1.00 2.07 C ATOM 0 H MET A 23 8.154 -1.149 -1.011 1.00 0.47 H new ATOM 0 HA MET A 23 8.032 1.501 0.283 1.00 0.43 H new ATOM 0 HB2 MET A 23 5.915 -0.085 -1.124 1.00 0.62 H new ATOM 0 HB3 MET A 23 5.479 0.918 0.245 1.00 0.62 H new ATOM 0 HG2 MET A 23 5.171 2.349 -1.563 1.00 1.16 H new ATOM 0 HG3 MET A 23 6.748 2.815 -0.957 1.00 1.16 H new ATOM 0 HE1 MET A 23 5.484 1.270 -4.940 1.00 2.07 H new ATOM 0 HE2 MET A 23 5.741 -0.170 -3.926 1.00 2.07 H new ATOM 0 HE3 MET A 23 4.627 1.110 -3.389 1.00 2.07 H new ATOM 362 N ARG A 24 8.141 0.279 2.388 1.00 0.39 N ATOM 363 CA ARG A 24 8.176 -0.295 3.722 1.00 0.54 C ATOM 364 C ARG A 24 6.771 -0.430 4.317 1.00 0.59 C ATOM 365 O ARG A 24 6.484 -1.398 5.024 1.00 0.81 O ATOM 366 CB ARG A 24 9.097 0.590 4.582 1.00 0.61 C ATOM 367 CG ARG A 24 8.574 0.958 5.966 1.00 0.94 C ATOM 368 CD ARG A 24 8.685 -0.206 6.933 1.00 1.28 C ATOM 369 NE ARG A 24 8.218 0.143 8.271 1.00 1.86 N ATOM 370 CZ ARG A 24 7.528 -0.688 9.053 1.00 2.50 C ATOM 371 NH1 ARG A 24 7.183 -1.890 8.604 1.00 2.78 N ATOM 372 NH2 ARG A 24 7.171 -0.322 10.274 1.00 3.36 N ATOM 0 H ARG A 24 8.703 1.125 2.297 1.00 0.39 H new ATOM 0 HA ARG A 24 8.571 -1.310 3.689 1.00 0.54 H new ATOM 0 HB2 ARG A 24 10.051 0.077 4.701 1.00 0.61 H new ATOM 0 HB3 ARG A 24 9.296 1.511 4.035 1.00 0.61 H new ATOM 0 HG2 ARG A 24 9.135 1.808 6.353 1.00 0.94 H new ATOM 0 HG3 ARG A 24 7.533 1.271 5.891 1.00 0.94 H new ATOM 0 HD2 ARG A 24 8.104 -1.047 6.555 1.00 1.28 H new ATOM 0 HD3 ARG A 24 9.723 -0.534 6.986 1.00 1.28 H new ATOM 0 HE ARG A 24 8.431 1.074 8.628 1.00 1.86 H new ATOM 0 HH11 ARG A 24 7.446 -2.177 7.661 1.00 2.78 H new ATOM 0 HH12 ARG A 24 6.655 -2.526 9.202 1.00 2.78 H new ATOM 0 HH21 ARG A 24 7.424 0.602 10.624 1.00 3.36 H new ATOM 0 HH22 ARG A 24 6.643 -0.964 10.865 1.00 3.36 H new ATOM 386 N PHE A 25 5.900 0.527 4.021 1.00 0.42 N ATOM 387 CA PHE A 25 4.525 0.475 4.506 1.00 0.46 C ATOM 388 C PHE A 25 3.542 0.214 3.376 1.00 0.42 C ATOM 389 O PHE A 25 3.858 0.395 2.200 1.00 0.51 O ATOM 390 CB PHE A 25 4.130 1.774 5.200 1.00 0.54 C ATOM 391 CG PHE A 25 4.538 1.861 6.640 1.00 0.72 C ATOM 392 CD1 PHE A 25 3.919 1.081 7.600 1.00 0.98 C ATOM 393 CD2 PHE A 25 5.560 2.712 7.024 1.00 0.84 C ATOM 394 CE1 PHE A 25 4.312 1.148 8.921 1.00 1.25 C ATOM 395 CE2 PHE A 25 5.955 2.786 8.345 1.00 1.09 C ATOM 396 CZ PHE A 25 5.249 2.042 9.314 1.00 1.26 C ATOM 0 H PHE A 25 6.119 1.344 3.451 1.00 0.42 H new ATOM 0 HA PHE A 25 4.483 -0.348 5.219 1.00 0.46 H new ATOM 0 HB2 PHE A 25 4.574 2.609 4.659 1.00 0.54 H new ATOM 0 HB3 PHE A 25 3.048 1.891 5.135 1.00 0.54 H new ATOM 0 HD1 PHE A 25 3.120 0.413 7.313 1.00 0.98 H new ATOM 0 HD2 PHE A 25 6.053 3.324 6.283 1.00 0.84 H new ATOM 0 HE1 PHE A 25 3.869 0.482 9.647 1.00 1.25 H new ATOM 0 HE2 PHE A 25 6.792 3.405 8.632 1.00 1.09 H new ATOM 0 HZ PHE A 25 5.455 2.185 10.364 1.00 1.26 H new ATOM 406 N GLY A 26 2.343 -0.188 3.765 1.00 0.49 N ATOM 407 CA GLY A 26 1.269 -0.436 2.827 1.00 0.48 C ATOM 408 C GLY A 26 -0.041 -0.579 3.564 1.00 0.50 C ATOM 409 O GLY A 26 -0.720 -1.600 3.466 1.00 0.74 O ATOM 0 H GLY A 26 2.091 -0.350 4.740 1.00 0.49 H new ATOM 0 HA2 GLY A 26 1.205 0.383 2.111 1.00 0.48 H new ATOM 0 HA3 GLY A 26 1.475 -1.342 2.257 1.00 0.48 H new ATOM 413 N LYS A 27 -0.387 0.459 4.310 1.00 0.35 N ATOM 414 CA LYS A 27 -1.518 0.424 5.215 1.00 0.38 C ATOM 415 C LYS A 27 -2.799 0.779 4.495 1.00 0.28 C ATOM 416 O LYS A 27 -2.847 1.739 3.725 1.00 0.28 O ATOM 417 CB LYS A 27 -1.299 1.407 6.366 1.00 0.53 C ATOM 418 CG LYS A 27 -0.446 0.865 7.503 1.00 1.26 C ATOM 419 CD LYS A 27 -1.174 -0.240 8.251 1.00 1.75 C ATOM 420 CE LYS A 27 -0.596 -0.449 9.640 1.00 2.33 C ATOM 421 NZ LYS A 27 -1.376 -1.447 10.421 1.00 2.91 N ATOM 0 H LYS A 27 0.111 1.349 4.303 1.00 0.35 H new ATOM 0 HA LYS A 27 -1.604 -0.590 5.607 1.00 0.38 H new ATOM 0 HB2 LYS A 27 -0.829 2.308 5.973 1.00 0.53 H new ATOM 0 HB3 LYS A 27 -2.269 1.702 6.765 1.00 0.53 H new ATOM 0 HG2 LYS A 27 0.494 0.482 7.106 1.00 1.26 H new ATOM 0 HG3 LYS A 27 -0.196 1.672 8.192 1.00 1.26 H new ATOM 0 HD2 LYS A 27 -2.232 0.009 8.330 1.00 1.75 H new ATOM 0 HD3 LYS A 27 -1.107 -1.169 7.685 1.00 1.75 H new ATOM 0 HE2 LYS A 27 0.439 -0.782 9.556 1.00 2.33 H new ATOM 0 HE3 LYS A 27 -0.583 0.501 10.175 1.00 2.33 H new ATOM 0 HZ1 LYS A 27 -0.949 -1.561 11.363 1.00 2.91 H new ATOM 0 HZ2 LYS A 27 -2.357 -1.118 10.523 1.00 2.91 H new ATOM 0 HZ3 LYS A 27 -1.367 -2.361 9.924 1.00 2.91 H new ATOM 435 N CYS A 28 -3.830 0.002 4.746 1.00 0.28 N ATOM 436 CA CYS A 28 -5.145 0.316 4.244 1.00 0.27 C ATOM 437 C CYS A 28 -5.690 1.542 4.963 1.00 0.29 C ATOM 438 O CYS A 28 -5.861 1.532 6.185 1.00 0.40 O ATOM 439 CB CYS A 28 -6.085 -0.865 4.433 1.00 0.38 C ATOM 440 SG CYS A 28 -7.817 -0.450 4.089 1.00 0.76 S ATOM 0 H CYS A 28 -3.780 -0.855 5.297 1.00 0.28 H new ATOM 0 HA CYS A 28 -5.073 0.529 3.177 1.00 0.27 H new ATOM 0 HB2 CYS A 28 -5.774 -1.679 3.778 1.00 0.38 H new ATOM 0 HB3 CYS A 28 -6.000 -1.230 5.457 1.00 0.38 H new ATOM 445 N MET A 29 -5.941 2.600 4.208 1.00 0.29 N ATOM 446 CA MET A 29 -6.369 3.864 4.781 1.00 0.37 C ATOM 447 C MET A 29 -7.493 4.487 3.966 1.00 0.48 C ATOM 448 O MET A 29 -7.281 4.909 2.831 1.00 0.52 O ATOM 449 CB MET A 29 -5.189 4.837 4.859 1.00 0.43 C ATOM 450 CG MET A 29 -4.180 4.497 5.943 1.00 0.67 C ATOM 451 SD MET A 29 -4.854 4.672 7.605 1.00 1.60 S ATOM 452 CE MET A 29 -3.446 4.160 8.588 1.00 2.08 C ATOM 0 H MET A 29 -5.855 2.607 3.192 1.00 0.29 H new ATOM 0 HA MET A 29 -6.742 3.665 5.786 1.00 0.37 H new ATOM 0 HB2 MET A 29 -4.680 4.853 3.895 1.00 0.43 H new ATOM 0 HB3 MET A 29 -5.571 5.843 5.035 1.00 0.43 H new ATOM 0 HG2 MET A 29 -3.834 3.473 5.802 1.00 0.67 H new ATOM 0 HG3 MET A 29 -3.310 5.145 5.839 1.00 0.67 H new ATOM 0 HE1 MET A 29 -3.684 4.263 9.647 1.00 2.08 H new ATOM 0 HE2 MET A 29 -3.209 3.119 8.369 1.00 2.08 H new ATOM 0 HE3 MET A 29 -2.587 4.786 8.347 1.00 2.08 H new ATOM 462 N ASN A 30 -8.694 4.501 4.540 1.00 0.70 N ATOM 463 CA ASN A 30 -9.840 5.212 3.958 1.00 0.91 C ATOM 464 C ASN A 30 -10.180 4.689 2.561 1.00 0.85 C ATOM 465 O ASN A 30 -10.805 5.385 1.758 1.00 1.57 O ATOM 466 CB ASN A 30 -9.571 6.725 3.904 1.00 1.12 C ATOM 467 CG ASN A 30 -9.562 7.396 5.271 1.00 1.86 C ATOM 468 OD1 ASN A 30 -9.173 6.664 6.302 1.00 2.69 O flip ATOM 469 ND2 ASN A 30 -9.894 8.576 5.397 1.00 2.32 N flip ATOM 0 H ASN A 30 -8.904 4.024 5.417 1.00 0.70 H new ATOM 0 HA ASN A 30 -10.698 5.027 4.604 1.00 0.91 H new ATOM 0 HB2 ASN A 30 -8.610 6.897 3.419 1.00 1.12 H new ATOM 0 HB3 ASN A 30 -10.331 7.198 3.282 1.00 1.12 H new ATOM 0 HD21 ASN A 30 -10.189 9.113 4.581 1.00 2.32 H new ATOM 0 HD22 ASN A 30 -9.874 9.016 6.317 1.00 2.32 H new ATOM 476 N GLY A 31 -9.747 3.469 2.276 1.00 0.48 N ATOM 477 CA GLY A 31 -10.085 2.838 1.018 1.00 0.49 C ATOM 478 C GLY A 31 -8.883 2.636 0.123 1.00 0.35 C ATOM 479 O GLY A 31 -8.864 1.725 -0.709 1.00 0.42 O ATOM 0 H GLY A 31 -9.166 2.904 2.896 1.00 0.48 H new ATOM 0 HA2 GLY A 31 -10.552 1.873 1.215 1.00 0.49 H new ATOM 0 HA3 GLY A 31 -10.822 3.449 0.497 1.00 0.49 H new ATOM 483 N LYS A 32 -7.873 3.475 0.298 1.00 0.32 N ATOM 484 CA LYS A 32 -6.674 3.403 -0.524 1.00 0.26 C ATOM 485 C LYS A 32 -5.548 2.723 0.226 1.00 0.22 C ATOM 486 O LYS A 32 -5.545 2.675 1.456 1.00 0.25 O ATOM 487 CB LYS A 32 -6.209 4.796 -0.953 1.00 0.36 C ATOM 488 CG LYS A 32 -7.117 5.472 -1.970 1.00 0.87 C ATOM 489 CD LYS A 32 -8.342 6.092 -1.317 1.00 1.25 C ATOM 490 CE LYS A 32 -9.331 6.595 -2.354 1.00 1.57 C ATOM 491 NZ LYS A 32 -10.038 5.479 -3.038 1.00 1.91 N ATOM 0 H LYS A 32 -7.860 4.213 1.002 1.00 0.32 H new ATOM 0 HA LYS A 32 -6.928 2.822 -1.411 1.00 0.26 H new ATOM 0 HB2 LYS A 32 -6.136 5.430 -0.070 1.00 0.36 H new ATOM 0 HB3 LYS A 32 -5.206 4.718 -1.373 1.00 0.36 H new ATOM 0 HG2 LYS A 32 -6.558 6.244 -2.498 1.00 0.87 H new ATOM 0 HG3 LYS A 32 -7.434 4.742 -2.715 1.00 0.87 H new ATOM 0 HD2 LYS A 32 -8.827 5.355 -0.678 1.00 1.25 H new ATOM 0 HD3 LYS A 32 -8.035 6.918 -0.675 1.00 1.25 H new ATOM 0 HE2 LYS A 32 -10.061 7.246 -1.873 1.00 1.57 H new ATOM 0 HE3 LYS A 32 -8.805 7.198 -3.094 1.00 1.57 H new ATOM 0 HZ1 LYS A 32 -10.818 5.861 -3.611 1.00 1.91 H new ATOM 0 HZ2 LYS A 32 -9.372 4.972 -3.655 1.00 1.91 H new ATOM 0 HZ3 LYS A 32 -10.420 4.823 -2.327 1.00 1.91 H new ATOM 505 N CYS A 33 -4.586 2.218 -0.517 1.00 0.22 N ATOM 506 CA CYS A 33 -3.418 1.610 0.079 1.00 0.24 C ATOM 507 C CYS A 33 -2.316 2.651 0.203 1.00 0.24 C ATOM 508 O CYS A 33 -1.740 3.089 -0.794 1.00 0.34 O ATOM 509 CB CYS A 33 -2.945 0.430 -0.764 1.00 0.31 C ATOM 510 SG CYS A 33 -4.270 -0.738 -1.226 1.00 0.76 S ATOM 0 H CYS A 33 -4.591 2.217 -1.537 1.00 0.22 H new ATOM 0 HA CYS A 33 -3.672 1.238 1.071 1.00 0.24 H new ATOM 0 HB2 CYS A 33 -2.479 0.811 -1.673 1.00 0.31 H new ATOM 0 HB3 CYS A 33 -2.175 -0.110 -0.213 1.00 0.31 H new ATOM 515 N HIS A 34 -2.059 3.071 1.429 1.00 0.20 N ATOM 516 CA HIS A 34 -1.074 4.107 1.701 1.00 0.22 C ATOM 517 C HIS A 34 0.293 3.482 1.936 1.00 0.22 C ATOM 518 O HIS A 34 0.616 3.059 3.049 1.00 0.29 O ATOM 519 CB HIS A 34 -1.501 4.941 2.916 1.00 0.30 C ATOM 520 CG HIS A 34 -2.585 5.938 2.626 1.00 0.46 C ATOM 521 ND1 HIS A 34 -3.602 5.917 1.729 1.00 1.28 N flip ATOM 522 CD2 HIS A 34 -2.713 7.124 3.313 1.00 0.74 C flip ATOM 523 CE1 HIS A 34 -4.312 7.078 1.893 1.00 1.23 C flip ATOM 524 NE2 HIS A 34 -3.755 7.787 2.856 1.00 0.68 N flip ATOM 0 H HIS A 34 -2.523 2.707 2.261 1.00 0.20 H new ATOM 0 HA HIS A 34 -1.009 4.767 0.836 1.00 0.22 H new ATOM 0 HB2 HIS A 34 -1.842 4.268 3.703 1.00 0.30 H new ATOM 0 HB3 HIS A 34 -0.630 5.470 3.304 1.00 0.30 H new ATOM 0 HD2 HIS A 34 -2.059 7.459 4.105 1.00 0.74 H new ATOM 0 HE1 HIS A 34 -5.185 7.365 1.326 1.00 1.23 H new ATOM 0 HE2 HIS A 34 -4.077 8.695 3.190 1.00 0.68 H new ATOM 533 N CYS A 35 1.092 3.425 0.883 1.00 0.23 N ATOM 534 CA CYS A 35 2.385 2.770 0.942 1.00 0.28 C ATOM 535 C CYS A 35 3.505 3.784 1.142 1.00 0.27 C ATOM 536 O CYS A 35 3.701 4.689 0.331 1.00 0.43 O ATOM 537 CB CYS A 35 2.619 1.964 -0.336 1.00 0.38 C ATOM 538 SG CYS A 35 1.349 0.693 -0.646 1.00 0.53 S ATOM 0 H CYS A 35 0.865 3.827 -0.026 1.00 0.23 H new ATOM 0 HA CYS A 35 2.389 2.094 1.797 1.00 0.28 H new ATOM 0 HB2 CYS A 35 2.651 2.647 -1.185 1.00 0.38 H new ATOM 0 HB3 CYS A 35 3.595 1.483 -0.277 1.00 0.38 H new ATOM 543 N THR A 36 4.219 3.635 2.243 1.00 0.29 N ATOM 544 CA THR A 36 5.357 4.485 2.540 1.00 0.33 C ATOM 545 C THR A 36 6.629 3.800 2.061 1.00 0.30 C ATOM 546 O THR A 36 6.886 2.658 2.429 1.00 0.31 O ATOM 547 CB THR A 36 5.460 4.768 4.053 1.00 0.43 C ATOM 548 OG1 THR A 36 4.172 5.152 4.557 1.00 0.56 O ATOM 549 CG2 THR A 36 6.465 5.875 4.333 1.00 0.52 C ATOM 0 H THR A 36 4.028 2.927 2.952 1.00 0.29 H new ATOM 0 HA THR A 36 5.225 5.437 2.025 1.00 0.33 H new ATOM 0 HB THR A 36 5.799 3.860 4.551 1.00 0.43 H new ATOM 0 HG1 THR A 36 4.237 5.330 5.518 1.00 0.56 H new ATOM 0 HG21 THR A 36 6.518 6.055 5.407 1.00 0.52 H new ATOM 0 HG22 THR A 36 7.447 5.576 3.966 1.00 0.52 H new ATOM 0 HG23 THR A 36 6.151 6.788 3.827 1.00 0.52 H new ATOM 557 N PRO A 37 7.420 4.474 1.213 1.00 0.39 N ATOM 558 CA PRO A 37 8.632 3.896 0.625 1.00 0.46 C ATOM 559 C PRO A 37 9.611 3.397 1.680 1.00 0.50 C ATOM 560 O PRO A 37 9.719 3.969 2.760 1.00 0.76 O ATOM 561 CB PRO A 37 9.241 5.048 -0.187 1.00 0.65 C ATOM 562 CG PRO A 37 8.560 6.282 0.303 1.00 0.71 C ATOM 563 CD PRO A 37 7.200 5.855 0.766 1.00 0.53 C ATOM 0 HA PRO A 37 8.404 3.019 0.019 1.00 0.46 H new ATOM 0 HB2 PRO A 37 10.319 5.108 -0.036 1.00 0.65 H new ATOM 0 HB3 PRO A 37 9.076 4.906 -1.255 1.00 0.65 H new ATOM 0 HG2 PRO A 37 9.122 6.739 1.117 1.00 0.71 H new ATOM 0 HG3 PRO A 37 8.485 7.026 -0.490 1.00 0.71 H new ATOM 0 HD2 PRO A 37 6.832 6.487 1.575 1.00 0.53 H new ATOM 0 HD3 PRO A 37 6.466 5.907 -0.038 1.00 0.53 H new ATOM 571 N LYS A 38 10.288 2.301 1.359 1.00 0.45 N ATOM 572 CA LYS A 38 11.268 1.694 2.246 1.00 0.55 C ATOM 573 C LYS A 38 12.393 2.672 2.576 1.00 0.89 C ATOM 574 O LYS A 38 13.346 2.780 1.777 1.00 1.39 O ATOM 575 CB LYS A 38 11.843 0.432 1.596 1.00 0.81 C ATOM 576 CG LYS A 38 12.736 -0.371 2.518 1.00 1.15 C ATOM 577 CD LYS A 38 11.917 -1.097 3.558 1.00 1.15 C ATOM 578 CE LYS A 38 12.796 -1.747 4.617 1.00 1.61 C ATOM 579 NZ LYS A 38 13.613 -0.742 5.353 1.00 2.19 N ATOM 580 OXT LYS A 38 12.321 3.327 3.637 1.00 1.65 O ATOM 0 H LYS A 38 10.171 1.808 0.474 1.00 0.45 H new ATOM 0 HA LYS A 38 10.769 1.428 3.178 1.00 0.55 H new ATOM 0 HB2 LYS A 38 11.021 -0.200 1.259 1.00 0.81 H new ATOM 0 HB3 LYS A 38 12.411 0.716 0.710 1.00 0.81 H new ATOM 0 HG2 LYS A 38 13.314 -1.090 1.937 1.00 1.15 H new ATOM 0 HG3 LYS A 38 13.450 0.291 3.008 1.00 1.15 H new ATOM 0 HD2 LYS A 38 11.231 -0.396 4.035 1.00 1.15 H new ATOM 0 HD3 LYS A 38 11.308 -1.860 3.073 1.00 1.15 H new ATOM 0 HE2 LYS A 38 12.170 -2.294 5.323 1.00 1.61 H new ATOM 0 HE3 LYS A 38 13.455 -2.475 4.145 1.00 1.61 H new ATOM 0 HZ1 LYS A 38 13.928 -1.146 6.258 1.00 2.19 H new ATOM 0 HZ2 LYS A 38 14.443 -0.483 4.782 1.00 2.19 H new ATOM 0 HZ3 LYS A 38 13.039 0.106 5.534 1.00 2.19 H new