USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 168 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 5 CYS SG : rot 151:sc=-0.00914 USER MOD Set 1.2: A 10 CYS SG : rot -82:sc= 0.936 USER MOD Set 1.3: A 19 HIS :FLIP no HD1:sc= -7.9! C(o=-21!,f=-17!) USER MOD Set 1.4: A 22 HIS : no HE2:sc= -4.79! C(o=-17!,f=-26!) USER MOD Set 1.5: A 23 CYS SG : rot -176:sc= -5.7! USER MOD Single : A 1 ALA N :NH3+ -121:sc= 0.103 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0821 X(o=-0.082,f=-0.58) USER MOD Single : A 20 MET CE :methyl -175:sc= 0 (180deg=-0.0201) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.612 4.696 3.478 1.00 0.00 N ATOM 2 CA ALA A 1 -2.144 3.357 3.922 1.00 0.00 C ATOM 3 C ALA A 1 -2.795 2.250 3.100 1.00 0.00 C ATOM 4 O ALA A 1 -3.673 2.509 2.277 1.00 0.00 O ATOM 5 CB ALA A 1 -2.439 3.159 5.400 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.797 5.265 3.172 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.275 4.586 2.685 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.092 5.175 4.267 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.066 3.306 3.767 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.091 2.174 5.712 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.925 3.926 5.980 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.513 3.235 5.570 1.00 0.00 H new ATOM 13 N VAL A 2 -2.358 1.016 3.328 1.00 0.00 N ATOM 14 CA VAL A 2 -2.899 -0.132 2.608 1.00 0.00 C ATOM 15 C VAL A 2 -4.405 -0.254 2.821 1.00 0.00 C ATOM 16 O VAL A 2 -5.125 -0.754 1.956 1.00 0.00 O ATOM 17 CB VAL A 2 -2.215 -1.443 3.049 1.00 0.00 C ATOM 18 CG1 VAL A 2 -2.466 -1.710 4.525 1.00 0.00 C ATOM 19 CG2 VAL A 2 -2.695 -2.610 2.198 1.00 0.00 C ATOM 0 H VAL A 2 -1.631 0.785 4.005 1.00 0.00 H new ATOM 0 HA VAL A 2 -2.700 0.033 1.549 1.00 0.00 H new ATOM 0 HB VAL A 2 -1.140 -1.335 2.903 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.975 -2.639 4.815 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -2.065 -0.887 5.117 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -3.538 -1.795 4.702 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -2.201 -3.525 2.524 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -3.774 -2.721 2.308 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -2.454 -2.421 1.152 1.00 0.00 H new ATOM 29 N SER A 3 -4.876 0.206 3.975 1.00 0.00 N ATOM 30 CA SER A 3 -6.296 0.148 4.299 1.00 0.00 C ATOM 31 C SER A 3 -7.096 1.089 3.405 1.00 0.00 C ATOM 32 O SER A 3 -8.253 0.821 3.083 1.00 0.00 O ATOM 33 CB SER A 3 -6.520 0.508 5.769 1.00 0.00 C ATOM 34 OG SER A 3 -7.617 -0.208 6.309 1.00 0.00 O ATOM 0 H SER A 3 -4.295 0.623 4.702 1.00 0.00 H new ATOM 0 HA SER A 3 -6.642 -0.871 4.125 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.620 0.286 6.342 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.700 1.579 5.861 1.00 0.00 H new ATOM 0 HG SER A 3 -7.738 0.039 7.250 1.00 0.00 H new ATOM 40 N ALA A 4 -6.471 2.194 3.007 1.00 0.00 N ATOM 41 CA ALA A 4 -7.125 3.174 2.150 1.00 0.00 C ATOM 42 C ALA A 4 -6.409 3.300 0.809 1.00 0.00 C ATOM 43 O ALA A 4 -6.462 4.347 0.162 1.00 0.00 O ATOM 44 CB ALA A 4 -7.185 4.526 2.845 1.00 0.00 C ATOM 0 H ALA A 4 -5.513 2.431 3.265 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.141 2.829 1.958 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.676 5.249 2.193 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.748 4.433 3.773 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.174 4.866 3.067 1.00 0.00 H new ATOM 50 N CYS A 5 -5.739 2.228 0.396 1.00 0.00 N ATOM 51 CA CYS A 5 -5.014 2.220 -0.869 1.00 0.00 C ATOM 52 C CYS A 5 -5.979 2.264 -2.050 1.00 0.00 C ATOM 53 O CYS A 5 -7.007 1.587 -2.051 1.00 0.00 O ATOM 54 CB CYS A 5 -4.125 0.975 -0.960 1.00 0.00 C ATOM 55 SG CYS A 5 -3.377 0.697 -2.600 1.00 0.00 S ATOM 0 H CYS A 5 -5.684 1.354 0.919 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.386 3.110 -0.908 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.328 1.058 -0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.718 0.100 -0.692 1.00 0.00 H new ATOM 0 HG CYS A 5 -2.242 0.078 -2.460 1.00 0.00 H new ATOM 60 N ALA A 6 -5.635 3.061 -3.056 1.00 0.00 N ATOM 61 CA ALA A 6 -6.464 3.189 -4.247 1.00 0.00 C ATOM 62 C ALA A 6 -6.037 2.190 -5.316 1.00 0.00 C ATOM 63 O ALA A 6 -6.843 1.773 -6.148 1.00 0.00 O ATOM 64 CB ALA A 6 -6.393 4.609 -4.789 1.00 0.00 C ATOM 0 H ALA A 6 -4.787 3.628 -3.069 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.495 2.970 -3.971 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.017 4.690 -5.679 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.750 5.306 -4.031 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.361 4.849 -5.046 1.00 0.00 H new ATOM 70 N LEU A 7 -4.763 1.808 -5.286 1.00 0.00 N ATOM 71 CA LEU A 7 -4.228 0.855 -6.252 1.00 0.00 C ATOM 72 C LEU A 7 -4.820 -0.535 -6.033 1.00 0.00 C ATOM 73 O LEU A 7 -5.180 -0.896 -4.912 1.00 0.00 O ATOM 74 CB LEU A 7 -2.702 0.792 -6.145 1.00 0.00 C ATOM 75 CG LEU A 7 -1.953 1.870 -6.929 1.00 0.00 C ATOM 76 CD1 LEU A 7 -0.548 2.058 -6.374 1.00 0.00 C ATOM 77 CD2 LEU A 7 -1.900 1.512 -8.407 1.00 0.00 C ATOM 0 H LEU A 7 -4.083 2.144 -4.604 1.00 0.00 H new ATOM 0 HA LEU A 7 -4.504 1.195 -7.250 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.423 0.869 -5.094 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.369 -0.186 -6.492 1.00 0.00 H new ATOM 0 HG LEU A 7 -2.492 2.811 -6.821 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.031 2.829 -6.945 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.607 2.360 -5.328 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.002 1.120 -6.451 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.364 2.290 -8.951 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.384 0.560 -8.532 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.914 1.430 -8.798 1.00 0.00 H new ATOM 89 N PRO A 8 -4.927 -1.338 -7.106 1.00 0.00 N ATOM 90 CA PRO A 8 -5.477 -2.694 -7.024 1.00 0.00 C ATOM 91 C PRO A 8 -4.523 -3.665 -6.337 1.00 0.00 C ATOM 92 O PRO A 8 -3.374 -3.818 -6.751 1.00 0.00 O ATOM 93 CB PRO A 8 -5.673 -3.083 -8.490 1.00 0.00 C ATOM 94 CG PRO A 8 -4.656 -2.285 -9.230 1.00 0.00 C ATOM 95 CD PRO A 8 -4.520 -0.987 -8.480 1.00 0.00 C ATOM 0 HA PRO A 8 -6.392 -2.730 -6.433 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -5.523 -4.152 -8.640 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.682 -2.852 -8.830 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -3.703 -2.812 -9.274 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -4.971 -2.110 -10.259 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.498 -0.610 -8.512 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.159 -0.211 -8.902 1.00 0.00 H new ATOM 103 N LYS A 9 -5.005 -4.316 -5.283 1.00 0.00 N ATOM 104 CA LYS A 9 -4.195 -5.273 -4.535 1.00 0.00 C ATOM 105 C LYS A 9 -3.036 -4.572 -3.832 1.00 0.00 C ATOM 106 O LYS A 9 -3.074 -4.352 -2.621 1.00 0.00 O ATOM 107 CB LYS A 9 -3.662 -6.366 -5.468 1.00 0.00 C ATOM 108 CG LYS A 9 -4.109 -7.767 -5.079 1.00 0.00 C ATOM 109 CD LYS A 9 -3.963 -8.739 -6.238 1.00 0.00 C ATOM 110 CE LYS A 9 -4.678 -10.051 -5.958 1.00 0.00 C ATOM 111 NZ LYS A 9 -3.807 -11.012 -5.227 1.00 0.00 N ATOM 0 H LYS A 9 -5.954 -4.198 -4.927 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.829 -5.734 -3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.993 -6.157 -6.485 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.573 -6.329 -5.473 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.518 -8.117 -4.232 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.149 -7.741 -4.753 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.368 -8.289 -7.145 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.906 -8.931 -6.422 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.577 -9.857 -5.372 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.001 -10.497 -6.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.331 -11.894 -5.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.962 -11.217 -5.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.519 -10.597 -4.318 1.00 0.00 H new ATOM 125 N CYS A 10 -2.007 -4.223 -4.599 1.00 0.00 N ATOM 126 CA CYS A 10 -0.835 -3.545 -4.052 1.00 0.00 C ATOM 127 C CYS A 10 -0.070 -4.461 -3.100 1.00 0.00 C ATOM 128 O CYS A 10 0.992 -4.979 -3.444 1.00 0.00 O ATOM 129 CB CYS A 10 -1.252 -2.262 -3.325 1.00 0.00 C ATOM 130 SG CYS A 10 -0.385 -0.766 -3.900 1.00 0.00 S ATOM 0 H CYS A 10 -1.961 -4.399 -5.603 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.177 -3.285 -4.881 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.325 -2.118 -3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.070 -2.387 -2.257 1.00 0.00 H new ATOM 0 HG CYS A 10 0.777 -0.689 -3.323 1.00 0.00 H new ATOM 135 N ALA A 11 -0.616 -4.655 -1.905 1.00 0.00 N ATOM 136 CA ALA A 11 0.016 -5.508 -0.906 1.00 0.00 C ATOM 137 C ALA A 11 -0.346 -6.973 -1.127 1.00 0.00 C ATOM 138 O ALA A 11 -1.503 -7.303 -1.388 1.00 0.00 O ATOM 139 CB ALA A 11 -0.387 -5.069 0.494 1.00 0.00 C ATOM 0 H ALA A 11 -1.495 -4.233 -1.605 1.00 0.00 H new ATOM 0 HA ALA A 11 1.096 -5.408 -1.010 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.092 -5.715 1.230 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.073 -4.038 0.657 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.470 -5.139 0.600 1.00 0.00 H new ATOM 145 N ALA A 12 0.651 -7.846 -1.022 1.00 0.00 N ATOM 146 CA ALA A 12 0.435 -9.276 -1.212 1.00 0.00 C ATOM 147 C ALA A 12 0.760 -10.059 0.056 1.00 0.00 C ATOM 148 O ALA A 12 1.056 -11.253 -0.001 1.00 0.00 O ATOM 149 CB ALA A 12 1.273 -9.783 -2.376 1.00 0.00 C ATOM 0 H ALA A 12 1.614 -7.589 -0.807 1.00 0.00 H new ATOM 0 HA ALA A 12 -0.620 -9.431 -1.439 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.103 -10.852 -2.508 1.00 0.00 H new ATOM 0 HB2 ALA A 12 0.989 -9.255 -3.286 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.328 -9.606 -2.169 1.00 0.00 H new ATOM 155 N ALA A 13 0.702 -9.383 1.200 1.00 0.00 N ATOM 156 CA ALA A 13 0.990 -10.023 2.478 1.00 0.00 C ATOM 157 C ALA A 13 0.744 -9.071 3.644 1.00 0.00 C ATOM 158 O ALA A 13 1.437 -9.127 4.660 1.00 0.00 O ATOM 159 CB ALA A 13 2.424 -10.529 2.503 1.00 0.00 C ATOM 0 H ALA A 13 0.459 -8.395 1.267 1.00 0.00 H new ATOM 0 HA ALA A 13 0.313 -10.870 2.589 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.625 -11.005 3.463 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.568 -11.254 1.702 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.108 -9.692 2.362 1.00 0.00 H new ATOM 165 N ALA A 14 -0.249 -8.198 3.495 1.00 0.00 N ATOM 166 CA ALA A 14 -0.589 -7.234 4.538 1.00 0.00 C ATOM 167 C ALA A 14 0.650 -6.491 5.033 1.00 0.00 C ATOM 168 O ALA A 14 0.998 -6.559 6.211 1.00 0.00 O ATOM 169 CB ALA A 14 -1.284 -7.936 5.695 1.00 0.00 C ATOM 0 H ALA A 14 -0.833 -8.138 2.661 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.269 -6.498 4.109 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.533 -7.207 6.466 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.197 -8.411 5.337 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -0.621 -8.694 6.112 1.00 0.00 H new ATOM 175 N ASN A 15 1.311 -5.779 4.125 1.00 0.00 N ATOM 176 CA ASN A 15 2.508 -5.023 4.472 1.00 0.00 C ATOM 177 C ASN A 15 2.408 -3.591 3.979 1.00 0.00 C ATOM 178 O ASN A 15 2.733 -3.281 2.832 1.00 0.00 O ATOM 179 CB ASN A 15 3.755 -5.695 3.897 1.00 0.00 C ATOM 180 CG ASN A 15 4.943 -5.610 4.835 1.00 0.00 C ATOM 181 OD1 ASN A 15 4.816 -5.837 6.038 1.00 0.00 O ATOM 182 ND2 ASN A 15 6.107 -5.280 4.287 1.00 0.00 N ATOM 0 H ASN A 15 1.038 -5.710 3.145 1.00 0.00 H new ATOM 0 HA ASN A 15 2.591 -5.006 5.559 1.00 0.00 H new ATOM 0 HB2 ASN A 15 3.536 -6.742 3.687 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.012 -5.226 2.947 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.942 -5.206 4.868 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.166 -5.100 3.285 1.00 0.00 H new ATOM 189 N VAL A 16 1.962 -2.730 4.875 1.00 0.00 N ATOM 190 CA VAL A 16 1.808 -1.315 4.594 1.00 0.00 C ATOM 191 C VAL A 16 3.077 -0.731 3.972 1.00 0.00 C ATOM 192 O VAL A 16 3.010 0.059 3.031 1.00 0.00 O ATOM 193 CB VAL A 16 1.463 -0.576 5.901 1.00 0.00 C ATOM 194 CG1 VAL A 16 1.987 0.857 5.899 1.00 0.00 C ATOM 195 CG2 VAL A 16 -0.039 -0.596 6.140 1.00 0.00 C ATOM 0 H VAL A 16 1.695 -2.994 5.823 1.00 0.00 H new ATOM 0 HA VAL A 16 1.000 -1.186 3.873 1.00 0.00 H new ATOM 0 HB VAL A 16 1.958 -1.102 6.717 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.722 1.342 6.838 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.071 0.848 5.788 1.00 0.00 H new ATOM 0 HG13 VAL A 16 1.542 1.406 5.069 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.267 -0.070 7.067 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -0.546 -0.104 5.310 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.382 -1.628 6.215 1.00 0.00 H new ATOM 205 N ALA A 17 4.230 -1.125 4.503 1.00 0.00 N ATOM 206 CA ALA A 17 5.509 -0.640 3.996 1.00 0.00 C ATOM 207 C ALA A 17 5.630 -0.892 2.499 1.00 0.00 C ATOM 208 O ALA A 17 5.933 0.018 1.728 1.00 0.00 O ATOM 209 CB ALA A 17 6.659 -1.297 4.743 1.00 0.00 C ATOM 0 H ALA A 17 4.305 -1.778 5.283 1.00 0.00 H new ATOM 0 HA ALA A 17 5.556 0.436 4.163 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.606 -0.925 4.353 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.586 -1.061 5.805 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.611 -2.377 4.608 1.00 0.00 H new ATOM 215 N ALA A 18 5.383 -2.133 2.093 1.00 0.00 N ATOM 216 CA ALA A 18 5.455 -2.500 0.685 1.00 0.00 C ATOM 217 C ALA A 18 4.463 -1.682 -0.139 1.00 0.00 C ATOM 218 O ALA A 18 4.627 -1.522 -1.348 1.00 0.00 O ATOM 219 CB ALA A 18 5.189 -3.988 0.511 1.00 0.00 C ATOM 0 H ALA A 18 5.132 -2.899 2.718 1.00 0.00 H new ATOM 0 HA ALA A 18 6.460 -2.281 0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 18 5.246 -4.247 -0.546 1.00 0.00 H new ATOM 0 HB2 ALA A 18 5.935 -4.558 1.065 1.00 0.00 H new ATOM 0 HB3 ALA A 18 4.195 -4.227 0.890 1.00 0.00 H new ATOM 225 N HIS A 19 3.433 -1.167 0.528 1.00 0.00 N ATOM 226 CA HIS A 19 2.414 -0.365 -0.135 1.00 0.00 C ATOM 227 C HIS A 19 2.784 1.121 -0.138 1.00 0.00 C ATOM 228 O HIS A 19 2.977 1.718 -1.193 1.00 0.00 O ATOM 229 CB HIS A 19 1.051 -0.584 0.539 1.00 0.00 C ATOM 230 CG HIS A 19 0.157 0.619 0.505 1.00 0.00 C ATOM 231 ND1 HIS A 19 -0.113 1.503 1.497 1.00 0.00 N flip ATOM 232 CD2 HIS A 19 -0.492 1.022 -0.641 1.00 0.00 C flip ATOM 233 CE1 HIS A 19 -0.929 2.463 0.961 1.00 0.00 C flip ATOM 234 NE2 HIS A 19 -1.124 2.131 -0.322 1.00 0.00 N flip ATOM 0 H HIS A 19 3.284 -1.292 1.529 1.00 0.00 H new ATOM 0 HA HIS A 19 2.351 -0.688 -1.174 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.544 -1.415 0.049 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.212 -0.876 1.577 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -0.484 0.530 -1.602 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.337 3.322 1.474 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -1.693 2.672 -0.973 1.00 0.00 H new ATOM 242 N MET A 20 2.867 1.719 1.046 1.00 0.00 N ATOM 243 CA MET A 20 3.198 3.139 1.162 1.00 0.00 C ATOM 244 C MET A 20 4.435 3.508 0.340 1.00 0.00 C ATOM 245 O MET A 20 4.620 4.667 -0.029 1.00 0.00 O ATOM 246 CB MET A 20 3.422 3.509 2.630 1.00 0.00 C ATOM 247 CG MET A 20 2.960 4.914 2.980 1.00 0.00 C ATOM 248 SD MET A 20 3.738 5.548 4.477 1.00 0.00 S ATOM 249 CE MET A 20 3.099 4.407 5.701 1.00 0.00 C ATOM 0 H MET A 20 2.711 1.247 1.937 1.00 0.00 H new ATOM 0 HA MET A 20 2.355 3.704 0.765 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.894 2.794 3.261 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.483 3.416 2.862 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.182 5.583 2.149 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.878 4.915 3.109 1.00 0.00 H new ATOM 0 HE1 MET A 20 3.419 4.722 6.694 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.010 4.398 5.657 1.00 0.00 H new ATOM 0 HE3 MET A 20 3.478 3.406 5.498 1.00 0.00 H new ATOM 259 N THR A 21 5.283 2.521 0.063 1.00 0.00 N ATOM 260 CA THR A 21 6.504 2.749 -0.708 1.00 0.00 C ATOM 261 C THR A 21 6.219 3.461 -2.032 1.00 0.00 C ATOM 262 O THR A 21 7.102 4.108 -2.596 1.00 0.00 O ATOM 263 CB THR A 21 7.214 1.421 -0.976 1.00 0.00 C ATOM 264 OG1 THR A 21 8.468 1.639 -1.598 1.00 0.00 O ATOM 265 CG2 THR A 21 6.420 0.485 -1.860 1.00 0.00 C ATOM 0 H THR A 21 5.148 1.555 0.361 1.00 0.00 H new ATOM 0 HA THR A 21 7.149 3.396 -0.114 1.00 0.00 H new ATOM 0 HB THR A 21 7.334 0.956 0.002 1.00 0.00 H new ATOM 0 HG1 THR A 21 8.907 0.778 -1.760 1.00 0.00 H new ATOM 0 HG21 THR A 21 6.981 -0.437 -2.010 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.466 0.257 -1.384 1.00 0.00 H new ATOM 0 HG23 THR A 21 6.240 0.961 -2.824 1.00 0.00 H new ATOM 273 N HIS A 22 4.992 3.337 -2.528 1.00 0.00 N ATOM 274 CA HIS A 22 4.611 3.971 -3.791 1.00 0.00 C ATOM 275 C HIS A 22 3.362 4.817 -3.621 1.00 0.00 C ATOM 276 O HIS A 22 3.206 5.860 -4.255 1.00 0.00 O ATOM 277 CB HIS A 22 4.354 2.915 -4.869 1.00 0.00 C ATOM 278 CG HIS A 22 3.712 1.660 -4.353 1.00 0.00 C ATOM 279 ND1 HIS A 22 4.302 0.421 -4.478 1.00 0.00 N ATOM 280 CD2 HIS A 22 2.534 1.449 -3.702 1.00 0.00 C ATOM 281 CE1 HIS A 22 3.525 -0.493 -3.932 1.00 0.00 C ATOM 282 NE2 HIS A 22 2.448 0.102 -3.453 1.00 0.00 N ATOM 0 H HIS A 22 4.246 2.806 -2.079 1.00 0.00 H new ATOM 0 HA HIS A 22 5.438 4.612 -4.097 1.00 0.00 H new ATOM 0 HB2 HIS A 22 3.717 3.346 -5.641 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.301 2.658 -5.344 1.00 0.00 H new ATOM 0 HD1 HIS A 22 5.201 0.239 -4.924 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.806 2.200 -3.433 1.00 0.00 H new ATOM 0 HE1 HIS A 22 3.734 -1.551 -3.884 1.00 0.00 H new ATOM 291 N CYS A 23 2.469 4.344 -2.771 1.00 0.00 N ATOM 292 CA CYS A 23 1.217 5.019 -2.513 1.00 0.00 C ATOM 293 C CYS A 23 1.389 6.119 -1.470 1.00 0.00 C ATOM 294 O CYS A 23 2.502 6.394 -1.020 1.00 0.00 O ATOM 295 CB CYS A 23 0.203 3.990 -2.035 1.00 0.00 C ATOM 296 SG CYS A 23 -0.656 3.097 -3.377 1.00 0.00 S ATOM 0 H CYS A 23 2.594 3.481 -2.242 1.00 0.00 H new ATOM 0 HA CYS A 23 0.867 5.492 -3.431 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.711 3.265 -1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.540 4.491 -1.415 1.00 0.00 H new ATOM 0 HG CYS A 23 -1.547 2.300 -2.867 1.00 0.00 H new ATOM 301 N ALA A 24 0.280 6.745 -1.090 1.00 0.00 N ATOM 302 CA ALA A 24 0.308 7.815 -0.100 1.00 0.00 C ATOM 303 C ALA A 24 1.171 8.980 -0.576 1.00 0.00 C ATOM 304 O ALA A 24 2.207 9.282 0.016 1.00 0.00 O ATOM 305 CB ALA A 24 0.816 7.287 1.234 1.00 0.00 C ATOM 0 H ALA A 24 -0.649 6.530 -1.453 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.710 8.182 0.032 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.832 8.097 1.964 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.157 6.494 1.586 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.824 6.892 1.109 1.00 0.00 H new ATOM 311 N LYS A 25 0.736 9.631 -1.650 1.00 0.00 N ATOM 312 CA LYS A 25 1.469 10.763 -2.206 1.00 0.00 C ATOM 313 C LYS A 25 0.875 12.084 -1.726 1.00 0.00 C ATOM 314 O LYS A 25 -0.346 12.123 -1.465 1.00 0.00 O ATOM 315 CB LYS A 25 1.450 10.708 -3.734 1.00 0.00 C ATOM 316 CG LYS A 25 2.225 11.837 -4.394 1.00 0.00 C ATOM 317 CD LYS A 25 2.297 11.657 -5.901 1.00 0.00 C ATOM 318 CE LYS A 25 0.980 12.016 -6.569 1.00 0.00 C ATOM 319 NZ LYS A 25 0.775 11.260 -7.834 1.00 0.00 N ATOM 320 OXT LYS A 25 1.636 13.068 -1.616 1.00 1.00 O ATOM 0 H LYS A 25 -0.120 9.394 -2.152 1.00 0.00 H new ATOM 0 HA LYS A 25 2.501 10.702 -1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.865 9.754 -4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.416 10.739 -4.077 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.749 12.790 -4.163 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.234 11.876 -3.983 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.093 12.282 -6.305 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.554 10.623 -6.133 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.157 11.808 -5.885 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.959 13.086 -6.778 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.134 11.534 -8.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.546 11.477 -8.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.770 10.240 -7.632 1.00 0.00 H new