USER MOD reduce.3.24.130724 H: found=0, std=0, add=176, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 173 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 156:sc= -0.172 USER MOD Set 1.2: A 10 CYS SG : rot 157:sc= -0.705! USER MOD Set 1.3: A 19 HIS : no HE2:sc= -7.31! X(o=-17!,f=-16) USER MOD Set 1.4: A 22 HIS : no HE2:sc= -6.16! C(o=-17!,f=-17!) USER MOD Set 1.5: A 23 CYS SG : rot -177:sc= -2.18 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN :FLIP amide:sc= 0.00963 F(o=-0.67,f=0.0096) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) 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 27 N VAL A 2 -2.257 -2.113 5.042 1.00 0.00 N ATOM 28 CA VAL A 2 -2.204 -2.336 3.602 1.00 0.00 C ATOM 29 C VAL A 2 -3.596 -2.617 3.040 1.00 0.00 C ATOM 30 O VAL A 2 -3.776 -3.512 2.213 1.00 0.00 O ATOM 31 CB VAL A 2 -1.263 -3.506 3.251 1.00 0.00 C ATOM 32 CG1 VAL A 2 -1.781 -4.811 3.840 1.00 0.00 C ATOM 33 CG2 VAL A 2 -1.091 -3.622 1.741 1.00 0.00 C ATOM 0 HA VAL A 2 -1.814 -1.424 3.149 1.00 0.00 H new ATOM 0 HB VAL A 2 -0.286 -3.303 3.690 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -1.102 -5.623 3.580 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -1.841 -4.722 4.925 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -2.771 -5.024 3.438 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -0.424 -4.453 1.514 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -2.061 -3.798 1.277 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -0.665 -2.698 1.351 1.00 0.00 H new ATOM 43 N ILE A 3 -4.578 -1.846 3.495 1.00 0.00 N ATOM 44 CA ILE A 3 -5.952 -2.009 3.039 1.00 0.00 C ATOM 45 C ILE A 3 -6.389 -0.830 2.174 1.00 0.00 C ATOM 46 O ILE A 3 -7.226 -0.976 1.284 1.00 0.00 O ATOM 47 CB ILE A 3 -6.925 -2.156 4.228 1.00 0.00 C ATOM 48 CG1 ILE A 3 -8.343 -2.436 3.726 1.00 0.00 C ATOM 49 CG2 ILE A 3 -6.900 -0.906 5.094 1.00 0.00 C ATOM 50 CD1 ILE A 3 -9.120 -3.386 4.612 1.00 0.00 C ATOM 0 H ILE A 3 -4.447 -1.102 4.180 1.00 0.00 H new ATOM 0 HA ILE A 3 -5.982 -2.921 2.442 1.00 0.00 H new ATOM 0 HB ILE A 3 -6.603 -3.001 4.837 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -8.886 -1.494 3.652 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -8.288 -2.852 2.720 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.592 -1.027 5.928 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -5.892 -0.750 5.479 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.198 -0.044 4.497 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.116 -3.539 4.196 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -8.599 -4.342 4.666 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.206 -2.962 5.613 1.00 0.00 H new ATOM 62 N ALA A 4 -5.816 0.340 2.444 1.00 0.00 N ATOM 63 CA ALA A 4 -6.145 1.544 1.692 1.00 0.00 C ATOM 64 C ALA A 4 -5.866 1.360 0.203 1.00 0.00 C ATOM 65 O ALA A 4 -6.502 1.993 -0.640 1.00 0.00 O ATOM 66 CB ALA A 4 -5.366 2.733 2.233 1.00 0.00 C ATOM 0 H ALA A 4 -5.122 0.478 3.178 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.211 1.735 1.812 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.621 3.626 1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -5.620 2.888 3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.297 2.539 2.144 1.00 0.00 H new ATOM 72 N CYS A 5 -4.911 0.491 -0.114 1.00 0.00 N ATOM 73 CA CYS A 5 -4.549 0.225 -1.501 1.00 0.00 C ATOM 74 C CYS A 5 -5.757 -0.258 -2.298 1.00 0.00 C ATOM 75 O CYS A 5 -6.752 -0.703 -1.725 1.00 0.00 O ATOM 76 CB CYS A 5 -3.428 -0.814 -1.569 1.00 0.00 C ATOM 77 SG CYS A 5 -2.535 -0.843 -3.157 1.00 0.00 S ATOM 0 H CYS A 5 -4.374 -0.041 0.571 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.197 1.157 -1.942 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -2.716 -0.617 -0.768 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.851 -1.801 -1.384 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.348 -1.342 -2.978 1.00 0.00 H new ATOM 82 N PHE A 6 -5.665 -0.167 -3.621 1.00 0.00 N ATOM 83 CA PHE A 6 -6.752 -0.593 -4.496 1.00 0.00 C ATOM 84 C PHE A 6 -6.370 -1.841 -5.288 1.00 0.00 C ATOM 85 O PHE A 6 -7.238 -2.551 -5.797 1.00 0.00 O ATOM 86 CB PHE A 6 -7.131 0.536 -5.456 1.00 0.00 C ATOM 87 CG PHE A 6 -5.969 1.072 -6.243 1.00 0.00 C ATOM 88 CD1 PHE A 6 -5.624 0.513 -7.463 1.00 0.00 C ATOM 89 CD2 PHE A 6 -5.221 2.134 -5.761 1.00 0.00 C ATOM 90 CE1 PHE A 6 -4.555 1.005 -8.188 1.00 0.00 C ATOM 91 CE2 PHE A 6 -4.151 2.631 -6.482 1.00 0.00 C ATOM 92 CZ PHE A 6 -3.818 2.064 -7.697 1.00 0.00 C ATOM 0 H PHE A 6 -4.848 0.198 -4.111 1.00 0.00 H new ATOM 0 HA PHE A 6 -7.610 -0.837 -3.869 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -7.891 0.173 -6.148 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -7.580 1.350 -4.887 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -6.197 -0.316 -7.852 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -5.477 2.579 -4.811 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.296 0.561 -9.138 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -3.577 3.460 -6.096 1.00 0.00 H new ATOM 0 HZ PHE A 6 -2.982 2.449 -8.262 1.00 0.00 H new ATOM 102 N LEU A 7 -5.070 -2.107 -5.392 1.00 0.00 N ATOM 103 CA LEU A 7 -4.586 -3.270 -6.127 1.00 0.00 C ATOM 104 C LEU A 7 -4.589 -4.513 -5.242 1.00 0.00 C ATOM 105 O LEU A 7 -4.177 -4.464 -4.083 1.00 0.00 O ATOM 106 CB LEU A 7 -3.176 -3.012 -6.660 1.00 0.00 C ATOM 107 CG LEU A 7 -3.111 -2.168 -7.934 1.00 0.00 C ATOM 108 CD1 LEU A 7 -1.720 -1.584 -8.118 1.00 0.00 C ATOM 109 CD2 LEU A 7 -3.506 -3.001 -9.145 1.00 0.00 C ATOM 0 H LEU A 7 -4.335 -1.534 -4.977 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.258 -3.443 -6.967 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -2.595 -2.515 -5.883 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.695 -3.971 -6.853 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.818 -1.344 -7.837 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.694 -0.987 -9.030 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.474 -0.953 -7.264 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.993 -2.393 -8.193 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.454 -2.385 -10.043 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.824 -3.845 -9.244 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.523 -3.370 -9.016 1.00 0.00 H new ATOM 121 N LYS A 8 -5.057 -5.626 -5.797 1.00 0.00 N ATOM 122 CA LYS A 8 -5.115 -6.884 -5.060 1.00 0.00 C ATOM 123 C LYS A 8 -3.714 -7.415 -4.777 1.00 0.00 C ATOM 124 O LYS A 8 -3.376 -7.726 -3.635 1.00 0.00 O ATOM 125 CB LYS A 8 -5.918 -7.924 -5.845 1.00 0.00 C ATOM 126 CG LYS A 8 -7.197 -7.373 -6.455 1.00 0.00 C ATOM 127 CD LYS A 8 -7.025 -7.076 -7.936 1.00 0.00 C ATOM 128 CE LYS A 8 -7.724 -5.784 -8.330 1.00 0.00 C ATOM 129 NZ LYS A 8 -8.182 -5.810 -9.747 1.00 0.00 N ATOM 0 H LYS A 8 -5.402 -5.683 -6.755 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.611 -6.695 -4.108 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.292 -8.330 -6.640 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.169 -8.752 -5.183 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -8.005 -8.091 -6.318 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.488 -6.462 -5.932 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.963 -7.003 -8.173 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.427 -7.902 -8.523 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.580 -5.620 -7.675 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.045 -4.944 -8.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.653 -4.912 -9.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.363 -5.941 -10.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -8.850 -6.595 -9.881 1.00 0.00 H new ATOM 143 N VAL A 9 -2.902 -7.517 -5.824 1.00 0.00 N ATOM 144 CA VAL A 9 -1.536 -8.012 -5.687 1.00 0.00 C ATOM 145 C VAL A 9 -0.734 -7.150 -4.716 1.00 0.00 C ATOM 146 O VAL A 9 0.196 -7.630 -4.068 1.00 0.00 O ATOM 147 CB VAL A 9 -0.814 -8.049 -7.049 1.00 0.00 C ATOM 148 CG1 VAL A 9 -0.715 -6.653 -7.645 1.00 0.00 C ATOM 149 CG2 VAL A 9 0.566 -8.676 -6.907 1.00 0.00 C ATOM 0 H VAL A 9 -3.165 -7.264 -6.776 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.603 -9.027 -5.294 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.400 -8.666 -7.730 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.202 -6.703 -8.606 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.716 -6.247 -7.789 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.156 -6.007 -6.968 1.00 0.00 H new ATOM 0 HG21 VAL A 9 1.060 -8.693 -7.879 1.00 0.00 H new ATOM 0 HG22 VAL A 9 1.162 -8.090 -6.208 1.00 0.00 H new ATOM 0 HG23 VAL A 9 0.466 -9.695 -6.533 1.00 0.00 H new ATOM 159 N CYS A 10 -1.100 -5.875 -4.621 1.00 0.00 N ATOM 160 CA CYS A 10 -0.414 -4.947 -3.729 1.00 0.00 C ATOM 161 C CYS A 10 -1.036 -4.969 -2.336 1.00 0.00 C ATOM 162 O CYS A 10 -0.356 -5.236 -1.346 1.00 0.00 O ATOM 163 CB CYS A 10 -0.463 -3.529 -4.301 1.00 0.00 C ATOM 164 SG CYS A 10 0.804 -2.409 -3.625 1.00 0.00 S ATOM 0 H CYS A 10 -1.867 -5.461 -5.151 1.00 0.00 H new ATOM 0 HA CYS A 10 0.626 -5.263 -3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.346 -3.581 -5.383 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.448 -3.105 -4.107 1.00 0.00 H new ATOM 0 HG CYS A 10 1.024 -1.444 -4.467 1.00 0.00 H new ATOM 169 N ALA A 11 -2.332 -4.686 -2.268 1.00 0.00 N ATOM 170 CA ALA A 11 -3.047 -4.672 -0.997 1.00 0.00 C ATOM 171 C ALA A 11 -3.032 -6.050 -0.343 1.00 0.00 C ATOM 172 O ALA A 11 -2.764 -6.177 0.853 1.00 0.00 O ATOM 173 CB ALA A 11 -4.478 -4.202 -1.203 1.00 0.00 C ATOM 0 H ALA A 11 -2.909 -4.463 -3.079 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.538 -3.976 -0.330 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.000 -4.196 -0.246 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -4.474 -3.195 -1.620 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.987 -4.877 -1.890 1.00 0.00 H new ATOM 179 N ALA A 12 -3.322 -7.079 -1.132 1.00 0.00 N ATOM 180 CA ALA A 12 -3.344 -8.450 -0.633 1.00 0.00 C ATOM 181 C ALA A 12 -1.954 -9.086 -0.662 1.00 0.00 C ATOM 182 O ALA A 12 -1.820 -10.284 -0.912 1.00 0.00 O ATOM 183 CB ALA A 12 -4.323 -9.287 -1.442 1.00 0.00 C ATOM 0 H ALA A 12 -3.546 -6.989 -2.123 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.671 -8.419 0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.331 -10.308 -1.060 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.323 -8.861 -1.358 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.018 -9.293 -2.489 1.00 0.00 H new ATOM 189 N ALA A 13 -0.924 -8.285 -0.406 1.00 0.00 N ATOM 190 CA ALA A 13 0.447 -8.784 -0.406 1.00 0.00 C ATOM 191 C ALA A 13 0.916 -9.135 1.005 1.00 0.00 C ATOM 192 O ALA A 13 2.036 -9.612 1.194 1.00 0.00 O ATOM 193 CB ALA A 13 1.380 -7.760 -1.034 1.00 0.00 C ATOM 0 H ALA A 13 -1.012 -7.291 -0.197 1.00 0.00 H new ATOM 0 HA ALA A 13 0.469 -9.698 -1.000 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.400 -8.145 -1.028 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.071 -7.568 -2.061 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.339 -6.832 -0.463 1.00 0.00 H new ATOM 199 N ALA A 14 0.058 -8.898 1.994 1.00 0.00 N ATOM 200 CA ALA A 14 0.392 -9.193 3.384 1.00 0.00 C ATOM 201 C ALA A 14 1.667 -8.472 3.810 1.00 0.00 C ATOM 202 O ALA A 14 2.413 -8.961 4.660 1.00 0.00 O ATOM 203 CB ALA A 14 0.540 -10.694 3.583 1.00 0.00 C ATOM 0 H ALA A 14 -0.873 -8.503 1.859 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.423 -8.832 4.011 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.789 -10.900 4.624 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.397 -11.189 3.329 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.335 -11.070 2.938 1.00 0.00 H new ATOM 209 N ASN A 15 1.911 -7.309 3.216 1.00 0.00 N ATOM 210 CA ASN A 15 3.098 -6.523 3.536 1.00 0.00 C ATOM 211 C ASN A 15 2.788 -5.030 3.497 1.00 0.00 C ATOM 212 O ASN A 15 2.611 -4.451 2.425 1.00 0.00 O ATOM 213 CB ASN A 15 4.229 -6.849 2.559 1.00 0.00 C ATOM 214 CG ASN A 15 5.582 -6.910 3.242 1.00 0.00 C ATOM 215 OD1 ASN A 15 5.868 -5.919 4.079 1.00 0.00 O flip ATOM 216 ND2 ASN A 15 6.360 -7.837 3.020 1.00 0.00 N flip ATOM 0 H ASN A 15 1.304 -6.890 2.511 1.00 0.00 H new ATOM 0 HA ASN A 15 3.415 -6.783 4.546 1.00 0.00 H new ATOM 0 HB2 ASN A 15 4.025 -7.805 2.077 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.255 -6.095 1.773 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.099 -8.577 2.369 1.00 0.00 H new ATOM 0 HD22 ASN A 15 7.266 -7.865 3.487 1.00 0.00 H new ATOM 223 N VAL A 16 2.726 -4.413 4.672 1.00 0.00 N ATOM 224 CA VAL A 16 2.438 -2.988 4.772 1.00 0.00 C ATOM 225 C VAL A 16 3.603 -2.155 4.250 1.00 0.00 C ATOM 226 O VAL A 16 3.408 -1.193 3.508 1.00 0.00 O ATOM 227 CB VAL A 16 2.138 -2.576 6.225 1.00 0.00 C ATOM 228 CG1 VAL A 16 1.651 -1.136 6.284 1.00 0.00 C ATOM 229 CG2 VAL A 16 1.118 -3.518 6.847 1.00 0.00 C ATOM 0 H VAL A 16 2.871 -4.878 5.568 1.00 0.00 H new ATOM 0 HA VAL A 16 1.556 -2.800 4.160 1.00 0.00 H new ATOM 0 HB VAL A 16 3.061 -2.645 6.800 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.444 -0.864 7.319 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.419 -0.475 5.881 1.00 0.00 H new ATOM 0 HG13 VAL A 16 0.740 -1.035 5.694 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.918 -3.211 7.874 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.193 -3.484 6.272 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.511 -4.535 6.842 1.00 0.00 H new ATOM 239 N ALA A 17 4.816 -2.531 4.643 1.00 0.00 N ATOM 240 CA ALA A 17 6.012 -1.818 4.214 1.00 0.00 C ATOM 241 C ALA A 17 6.215 -1.943 2.708 1.00 0.00 C ATOM 242 O ALA A 17 6.486 -0.957 2.024 1.00 0.00 O ATOM 243 CB ALA A 17 7.233 -2.340 4.957 1.00 0.00 C ATOM 0 H ALA A 17 4.996 -3.325 5.257 1.00 0.00 H new ATOM 0 HA ALA A 17 5.880 -0.762 4.451 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.119 -1.798 4.626 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.097 -2.194 6.029 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.359 -3.403 4.749 1.00 0.00 H new ATOM 249 N ALA A 18 6.078 -3.163 2.196 1.00 0.00 N ATOM 250 CA ALA A 18 6.243 -3.416 0.769 1.00 0.00 C ATOM 251 C ALA A 18 5.281 -2.566 -0.052 1.00 0.00 C ATOM 252 O ALA A 18 5.616 -2.112 -1.146 1.00 0.00 O ATOM 253 CB ALA A 18 6.036 -4.893 0.469 1.00 0.00 C ATOM 0 H ALA A 18 5.853 -3.991 2.748 1.00 0.00 H new ATOM 0 HA ALA A 18 7.260 -3.139 0.489 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.162 -5.068 -0.599 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.767 -5.483 1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.030 -5.188 0.769 1.00 0.00 H new ATOM 259 N HIS A 19 4.084 -2.352 0.486 1.00 0.00 N ATOM 260 CA HIS A 19 3.072 -1.553 -0.195 1.00 0.00 C ATOM 261 C HIS A 19 3.409 -0.064 -0.107 1.00 0.00 C ATOM 262 O HIS A 19 3.603 0.598 -1.125 1.00 0.00 O ATOM 263 CB HIS A 19 1.685 -1.830 0.408 1.00 0.00 C ATOM 264 CG HIS A 19 0.732 -0.676 0.310 1.00 0.00 C ATOM 265 ND1 HIS A 19 0.125 -0.342 -0.875 1.00 0.00 N ATOM 266 CD2 HIS A 19 0.332 0.198 1.267 1.00 0.00 C ATOM 267 CE1 HIS A 19 -0.616 0.714 -0.620 1.00 0.00 C ATOM 268 NE2 HIS A 19 -0.527 1.080 0.665 1.00 0.00 N ATOM 0 H HIS A 19 3.792 -2.721 1.391 1.00 0.00 H new ATOM 0 HA HIS A 19 3.058 -1.835 -1.248 1.00 0.00 H new ATOM 0 HB2 HIS A 19 1.248 -2.692 -0.096 1.00 0.00 H new ATOM 0 HB3 HIS A 19 1.804 -2.100 1.457 1.00 0.00 H new ATOM 0 HD1 HIS A 19 0.228 -0.817 -1.772 1.00 0.00 H new ATOM 0 HD2 HIS A 19 0.633 0.199 2.304 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.221 1.223 -1.356 1.00 0.00 H new ATOM 276 N MET A 20 3.468 0.453 1.117 1.00 0.00 N ATOM 277 CA MET A 20 3.770 1.866 1.346 1.00 0.00 C ATOM 278 C MET A 20 4.963 2.330 0.513 1.00 0.00 C ATOM 279 O MET A 20 4.925 3.399 -0.097 1.00 0.00 O ATOM 280 CB MET A 20 4.045 2.113 2.830 1.00 0.00 C ATOM 281 CG MET A 20 4.304 3.573 3.167 1.00 0.00 C ATOM 282 SD MET A 20 5.554 3.779 4.449 1.00 0.00 S ATOM 283 CE MET A 20 4.621 3.324 5.908 1.00 0.00 C ATOM 0 H MET A 20 3.310 -0.086 1.969 1.00 0.00 H new ATOM 0 HA MET A 20 2.899 2.444 1.036 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.194 1.760 3.412 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.907 1.520 3.135 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.623 4.099 2.267 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.374 4.037 3.494 1.00 0.00 H new ATOM 0 HE1 MET A 20 5.260 3.401 6.787 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.769 3.995 6.019 1.00 0.00 H new ATOM 0 HE3 MET A 20 4.265 2.299 5.807 1.00 0.00 H new ATOM 293 N THR A 21 6.022 1.526 0.492 1.00 0.00 N ATOM 294 CA THR A 21 7.222 1.865 -0.269 1.00 0.00 C ATOM 295 C THR A 21 6.893 2.089 -1.744 1.00 0.00 C ATOM 296 O THR A 21 7.604 2.808 -2.445 1.00 0.00 O ATOM 297 CB THR A 21 8.270 0.758 -0.129 1.00 0.00 C ATOM 298 OG1 THR A 21 9.485 1.138 -0.749 1.00 0.00 O ATOM 299 CG2 THR A 21 7.836 -0.559 -0.735 1.00 0.00 C ATOM 0 H THR A 21 6.075 0.638 0.991 1.00 0.00 H new ATOM 0 HA THR A 21 7.626 2.793 0.136 1.00 0.00 H new ATOM 0 HB THR A 21 8.401 0.618 0.944 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.143 0.419 -0.648 1.00 0.00 H new ATOM 0 HG21 THR A 21 8.625 -1.299 -0.601 1.00 0.00 H new ATOM 0 HG22 THR A 21 6.927 -0.904 -0.242 1.00 0.00 H new ATOM 0 HG23 THR A 21 7.643 -0.424 -1.799 1.00 0.00 H new ATOM 307 N HIS A 22 5.814 1.466 -2.206 1.00 0.00 N ATOM 308 CA HIS A 22 5.386 1.590 -3.591 1.00 0.00 C ATOM 309 C HIS A 22 4.026 2.286 -3.687 1.00 0.00 C ATOM 310 O HIS A 22 3.453 2.407 -4.769 1.00 0.00 O ATOM 311 CB HIS A 22 5.339 0.193 -4.241 1.00 0.00 C ATOM 312 CG HIS A 22 4.062 -0.129 -4.968 1.00 0.00 C ATOM 313 ND1 HIS A 22 4.025 -0.446 -6.310 1.00 0.00 N ATOM 314 CD2 HIS A 22 2.772 -0.182 -4.536 1.00 0.00 C ATOM 315 CE1 HIS A 22 2.777 -0.677 -6.674 1.00 0.00 C ATOM 316 NE2 HIS A 22 1.998 -0.524 -5.618 1.00 0.00 N ATOM 0 H HIS A 22 5.218 0.867 -1.635 1.00 0.00 H new ATOM 0 HA HIS A 22 6.105 2.208 -4.129 1.00 0.00 H new ATOM 0 HB2 HIS A 22 6.170 0.107 -4.942 1.00 0.00 H new ATOM 0 HB3 HIS A 22 5.497 -0.557 -3.466 1.00 0.00 H new ATOM 0 HD1 HIS A 22 4.836 -0.494 -6.926 1.00 0.00 H new ATOM 0 HD2 HIS A 22 2.423 0.009 -3.532 1.00 0.00 H new ATOM 0 HE1 HIS A 22 2.449 -0.946 -7.667 1.00 0.00 H new ATOM 325 N CYS A 23 3.508 2.723 -2.548 1.00 0.00 N ATOM 326 CA CYS A 23 2.212 3.367 -2.503 1.00 0.00 C ATOM 327 C CYS A 23 2.197 4.490 -1.469 1.00 0.00 C ATOM 328 O CYS A 23 1.748 4.300 -0.339 1.00 0.00 O ATOM 329 CB CYS A 23 1.164 2.319 -2.145 1.00 0.00 C ATOM 330 SG CYS A 23 0.311 1.563 -3.571 1.00 0.00 S ATOM 0 H CYS A 23 3.970 2.641 -1.643 1.00 0.00 H new ATOM 0 HA CYS A 23 1.993 3.805 -3.477 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.644 1.529 -1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.418 2.779 -1.497 1.00 0.00 H new ATOM 0 HG CYS A 23 -0.601 0.740 -3.145 1.00 0.00 H new ATOM 335 N ALA A 24 2.690 5.659 -1.865 1.00 0.00 N ATOM 336 CA ALA A 24 2.734 6.810 -0.973 1.00 0.00 C ATOM 337 C ALA A 24 1.329 7.255 -0.581 1.00 0.00 C ATOM 338 O ALA A 24 0.337 6.723 -1.080 1.00 0.00 O ATOM 339 CB ALA A 24 3.488 7.957 -1.629 1.00 0.00 C ATOM 0 H ALA A 24 3.064 5.833 -2.798 1.00 0.00 H new ATOM 0 HA ALA A 24 3.260 6.515 -0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.513 8.810 -0.951 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.507 7.641 -1.853 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.985 8.242 -2.553 1.00 0.00 H new ATOM 345 N LYS A 25 1.252 8.232 0.315 1.00 0.00 N ATOM 346 CA LYS A 25 -0.033 8.749 0.774 1.00 0.00 C ATOM 347 C LYS A 25 -0.016 10.272 0.836 1.00 0.00 C ATOM 348 O LYS A 25 0.699 10.822 1.701 1.00 0.00 O ATOM 349 CB LYS A 25 -0.374 8.175 2.151 1.00 0.00 C ATOM 350 CG LYS A 25 -1.815 8.418 2.570 1.00 0.00 C ATOM 351 CD LYS A 25 -1.964 9.734 3.315 1.00 0.00 C ATOM 352 CE LYS A 25 -3.015 9.639 4.410 1.00 0.00 C ATOM 353 NZ LYS A 25 -3.809 10.893 4.528 1.00 0.00 N ATOM 354 OXT LYS A 25 -0.717 10.905 0.018 1.00 1.00 O ATOM 0 H LYS A 25 2.063 8.682 0.738 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.797 8.441 0.060 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.181 7.102 2.146 1.00 0.00 H new ATOM 0 HB3 LYS A 25 0.291 8.615 2.894 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -2.455 8.423 1.688 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -2.154 7.599 3.205 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.006 10.016 3.752 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.238 10.522 2.613 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.684 8.804 4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.529 9.426 5.362 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.514 10.787 5.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.175 11.686 4.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.294 11.083 3.628 1.00 0.00 H new