USER MOD reduce.3.24.130724 H: found=0, std=0, add=171, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 172 hydrogens (2 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -106:sc= -0.286 (180deg=-3.34!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.251 X(o=-0.25,f=-0.19) USER MOD Single : A 19 SER OG : rot 49:sc= 0.702 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.334 -4.070 5.027 1.00 0.00 N ATOM 2 CA GLY A 1 -15.628 -3.510 3.677 1.00 0.00 C ATOM 3 C GLY A 1 -14.762 -2.278 3.438 1.00 0.00 C ATOM 4 O GLY A 1 -13.720 -2.356 2.787 1.00 0.00 O ATOM 0 H1 GLY A 1 -15.925 -4.910 5.190 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.330 -4.336 5.081 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.542 -3.354 5.752 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.432 -4.260 2.910 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.683 -3.246 3.603 1.00 0.00 H new ATOM 10 N VAL A 2 -15.201 -1.142 3.968 1.00 0.00 N ATOM 11 CA VAL A 2 -14.458 0.104 3.806 1.00 0.00 C ATOM 12 C VAL A 2 -12.980 -0.109 4.117 1.00 0.00 C ATOM 13 O VAL A 2 -12.121 0.612 3.612 1.00 0.00 O ATOM 14 CB VAL A 2 -15.028 1.176 4.736 1.00 0.00 C ATOM 15 CG1 VAL A 2 -14.889 0.720 6.189 1.00 0.00 C ATOM 16 CG2 VAL A 2 -14.258 2.483 4.537 1.00 0.00 C ATOM 0 H VAL A 2 -16.061 -1.057 4.510 1.00 0.00 H new ATOM 0 HA VAL A 2 -14.556 0.432 2.771 1.00 0.00 H new ATOM 0 HB VAL A 2 -16.081 1.334 4.505 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -15.296 1.485 6.851 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.436 -0.212 6.332 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -13.836 0.562 6.421 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -14.663 3.248 5.199 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.205 2.324 4.768 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -14.357 2.810 3.502 1.00 0.00 H new ATOM 26 N VAL A 3 -12.692 -1.100 4.955 1.00 0.00 N ATOM 27 CA VAL A 3 -11.314 -1.393 5.328 1.00 0.00 C ATOM 28 C VAL A 3 -10.523 -1.900 4.125 1.00 0.00 C ATOM 29 O VAL A 3 -9.463 -1.366 3.799 1.00 0.00 O ATOM 30 CB VAL A 3 -11.286 -2.445 6.438 1.00 0.00 C ATOM 31 CG1 VAL A 3 -9.836 -2.732 6.832 1.00 0.00 C ATOM 32 CG2 VAL A 3 -12.050 -1.920 7.655 1.00 0.00 C ATOM 0 H VAL A 3 -13.388 -1.709 5.385 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.854 -0.472 5.686 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.754 -3.363 6.082 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -9.815 -3.482 7.623 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -9.290 -3.104 5.965 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -9.368 -1.815 7.189 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -12.031 -2.669 8.447 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -11.581 -1.003 8.011 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.083 -1.714 7.375 1.00 0.00 H new ATOM 42 N ASP A 4 -11.044 -2.933 3.471 1.00 0.00 N ATOM 43 CA ASP A 4 -10.373 -3.503 2.307 1.00 0.00 C ATOM 44 C ASP A 4 -10.116 -2.432 1.252 1.00 0.00 C ATOM 45 O ASP A 4 -9.167 -2.530 0.474 1.00 0.00 O ATOM 46 CB ASP A 4 -11.227 -4.622 1.707 1.00 0.00 C ATOM 47 CG ASP A 4 -12.461 -4.036 1.028 1.00 0.00 C ATOM 48 OD1 ASP A 4 -12.291 -3.305 0.066 1.00 0.00 O ATOM 49 OD2 ASP A 4 -13.555 -4.326 1.480 1.00 0.00 O ATOM 0 H ASP A 4 -11.921 -3.389 3.724 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.415 -3.911 2.630 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -10.640 -5.190 0.985 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -11.529 -5.318 2.489 1.00 0.00 H new ATOM 54 N ILE A 5 -10.964 -1.410 1.233 1.00 0.00 N ATOM 55 CA ILE A 5 -10.814 -0.329 0.267 1.00 0.00 C ATOM 56 C ILE A 5 -9.546 0.470 0.551 1.00 0.00 C ATOM 57 O ILE A 5 -8.824 0.852 -0.370 1.00 0.00 O ATOM 58 CB ILE A 5 -12.030 0.602 0.324 1.00 0.00 C ATOM 59 CG1 ILE A 5 -13.313 -0.197 0.041 1.00 0.00 C ATOM 60 CG2 ILE A 5 -11.871 1.719 -0.713 1.00 0.00 C ATOM 61 CD1 ILE A 5 -13.543 -0.317 -1.470 1.00 0.00 C ATOM 0 H ILE A 5 -11.755 -1.307 1.869 1.00 0.00 H new ATOM 0 HA ILE A 5 -10.741 -0.767 -0.729 1.00 0.00 H new ATOM 0 HB ILE A 5 -12.100 1.043 1.318 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -13.236 -1.190 0.484 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -14.166 0.295 0.508 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -12.737 2.380 -0.671 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.968 2.290 -0.497 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -11.795 1.283 -1.709 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -14.455 -0.885 -1.655 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -13.641 0.678 -1.903 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -12.697 -0.830 -1.927 1.00 0.00 H new ATOM 73 N LEU A 6 -9.283 0.726 1.829 1.00 0.00 N ATOM 74 CA LEU A 6 -8.103 1.485 2.215 1.00 0.00 C ATOM 75 C LEU A 6 -6.838 0.645 2.045 1.00 0.00 C ATOM 76 O LEU A 6 -5.781 1.170 1.695 1.00 0.00 O ATOM 77 CB LEU A 6 -8.259 1.972 3.667 1.00 0.00 C ATOM 78 CG LEU A 6 -7.507 1.056 4.650 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.999 1.366 4.625 1.00 0.00 C ATOM 80 CD2 LEU A 6 -8.051 1.288 6.064 1.00 0.00 C ATOM 0 H LEU A 6 -9.867 0.421 2.608 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.006 2.353 1.563 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -7.880 2.990 3.754 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.316 2.002 3.931 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.656 0.017 4.356 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.481 0.710 5.325 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.611 1.203 3.620 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.836 2.405 4.913 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.524 0.643 6.767 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.901 2.330 6.345 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.116 1.056 6.087 1.00 0.00 H new ATOM 92 N LYS A 7 -6.950 -0.657 2.288 1.00 0.00 N ATOM 93 CA LYS A 7 -5.803 -1.544 2.150 1.00 0.00 C ATOM 94 C LYS A 7 -5.190 -1.376 0.764 1.00 0.00 C ATOM 95 O LYS A 7 -4.071 -1.820 0.508 1.00 0.00 O ATOM 96 CB LYS A 7 -6.237 -3.003 2.358 1.00 0.00 C ATOM 97 CG LYS A 7 -5.685 -3.537 3.684 1.00 0.00 C ATOM 98 CD LYS A 7 -6.419 -2.859 4.838 1.00 0.00 C ATOM 99 CE LYS A 7 -6.386 -3.760 6.075 1.00 0.00 C ATOM 100 NZ LYS A 7 -6.782 -2.971 7.275 1.00 0.00 N ATOM 0 H LYS A 7 -7.813 -1.116 2.578 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.060 -1.288 2.905 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.325 -3.070 2.356 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.878 -3.618 1.533 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.816 -4.618 3.738 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.615 -3.342 3.752 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.953 -1.899 5.063 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.451 -2.654 4.554 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.063 -4.604 5.942 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.386 -4.172 6.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.941 -2.774 7.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.213 -2.074 6.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -7.469 -3.514 7.836 1.00 0.00 H new ATOM 114 N GLY A 8 -5.935 -0.726 -0.123 1.00 0.00 N ATOM 115 CA GLY A 8 -5.461 -0.496 -1.481 1.00 0.00 C ATOM 116 C GLY A 8 -4.150 0.281 -1.469 1.00 0.00 C ATOM 117 O GLY A 8 -3.181 -0.105 -2.121 1.00 0.00 O ATOM 0 H GLY A 8 -6.863 -0.352 0.073 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.319 -1.450 -1.989 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.212 0.057 -2.045 1.00 0.00 H new ATOM 121 N ALA A 9 -4.128 1.378 -0.720 1.00 0.00 N ATOM 122 CA ALA A 9 -2.931 2.205 -0.623 1.00 0.00 C ATOM 123 C ALA A 9 -1.895 1.547 0.284 1.00 0.00 C ATOM 124 O ALA A 9 -0.691 1.715 0.092 1.00 0.00 O ATOM 125 CB ALA A 9 -3.293 3.584 -0.070 1.00 0.00 C ATOM 0 H ALA A 9 -4.921 1.714 -0.174 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.506 2.313 -1.621 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.394 4.196 -0.001 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.009 4.066 -0.735 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -3.735 3.474 0.921 1.00 0.00 H new ATOM 131 N ALA A 10 -2.374 0.804 1.278 1.00 0.00 N ATOM 132 CA ALA A 10 -1.484 0.132 2.217 1.00 0.00 C ATOM 133 C ALA A 10 -0.400 -0.651 1.480 1.00 0.00 C ATOM 134 O ALA A 10 0.771 -0.605 1.854 1.00 0.00 O ATOM 135 CB ALA A 10 -2.286 -0.822 3.104 1.00 0.00 C ATOM 0 H ALA A 10 -3.368 0.653 1.453 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.005 0.893 2.833 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.614 -1.320 3.803 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.035 -0.259 3.660 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.781 -1.568 2.482 1.00 0.00 H new ATOM 141 N LYS A 11 -0.795 -1.370 0.435 1.00 0.00 N ATOM 142 CA LYS A 11 0.159 -2.158 -0.337 1.00 0.00 C ATOM 143 C LYS A 11 1.315 -1.284 -0.815 1.00 0.00 C ATOM 144 O LYS A 11 2.442 -1.757 -0.968 1.00 0.00 O ATOM 145 CB LYS A 11 -0.542 -2.799 -1.541 1.00 0.00 C ATOM 146 CG LYS A 11 -0.752 -1.752 -2.641 1.00 0.00 C ATOM 147 CD LYS A 11 -1.927 -2.170 -3.529 1.00 0.00 C ATOM 148 CE LYS A 11 -1.608 -3.504 -4.206 1.00 0.00 C ATOM 149 NZ LYS A 11 -2.659 -3.811 -5.217 1.00 0.00 N ATOM 0 H LYS A 11 -1.759 -1.424 0.105 1.00 0.00 H new ATOM 0 HA LYS A 11 0.558 -2.943 0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.056 -3.626 -1.923 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.502 -3.215 -1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -0.948 -0.776 -2.196 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.153 -1.653 -3.240 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.834 -2.262 -2.931 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.118 -1.405 -4.282 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.630 -3.456 -4.685 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.560 -4.299 -3.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.443 -4.718 -5.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.585 -3.873 -4.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.684 -3.056 -5.932 1.00 0.00 H new ATOM 163 N ASP A 12 1.028 -0.007 -1.048 1.00 0.00 N ATOM 164 CA ASP A 12 2.049 0.925 -1.508 1.00 0.00 C ATOM 165 C ASP A 12 2.995 1.273 -0.367 1.00 0.00 C ATOM 166 O ASP A 12 4.215 1.226 -0.518 1.00 0.00 O ATOM 167 CB ASP A 12 1.374 2.194 -2.024 1.00 0.00 C ATOM 168 CG ASP A 12 2.216 2.835 -3.123 1.00 0.00 C ATOM 169 OD1 ASP A 12 2.646 3.960 -2.932 1.00 0.00 O ATOM 170 OD2 ASP A 12 2.417 2.191 -4.140 1.00 0.00 O ATOM 0 H ASP A 12 0.102 0.403 -0.926 1.00 0.00 H new ATOM 0 HA ASP A 12 2.624 0.462 -2.310 1.00 0.00 H new ATOM 0 HB2 ASP A 12 0.383 1.955 -2.409 1.00 0.00 H new ATOM 0 HB3 ASP A 12 1.236 2.899 -1.204 1.00 0.00 H new ATOM 175 N ILE A 13 2.418 1.603 0.783 1.00 0.00 N ATOM 176 CA ILE A 13 3.212 1.935 1.956 1.00 0.00 C ATOM 177 C ILE A 13 4.202 0.812 2.225 1.00 0.00 C ATOM 178 O ILE A 13 5.247 1.016 2.840 1.00 0.00 O ATOM 179 CB ILE A 13 2.304 2.128 3.172 1.00 0.00 C ATOM 180 CG1 ILE A 13 1.159 3.079 2.809 1.00 0.00 C ATOM 181 CG2 ILE A 13 3.112 2.724 4.327 1.00 0.00 C ATOM 182 CD1 ILE A 13 0.286 3.321 4.041 1.00 0.00 C ATOM 0 H ILE A 13 1.409 1.647 0.926 1.00 0.00 H new ATOM 0 HA ILE A 13 3.752 2.864 1.773 1.00 0.00 H new ATOM 0 HB ILE A 13 1.896 1.164 3.474 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.560 4.024 2.443 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.560 2.653 2.004 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.463 2.861 5.192 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.927 2.049 4.587 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.522 3.688 4.025 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -0.529 3.998 3.783 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.126 2.373 4.387 1.00 0.00 H new ATOM 0 HD13 ILE A 13 0.889 3.765 4.833 1.00 0.00 H new ATOM 194 N ALA A 14 3.848 -0.382 1.762 1.00 0.00 N ATOM 195 CA ALA A 14 4.691 -1.558 1.953 1.00 0.00 C ATOM 196 C ALA A 14 5.448 -1.906 0.672 1.00 0.00 C ATOM 197 O ALA A 14 6.470 -2.589 0.714 1.00 0.00 O ATOM 198 CB ALA A 14 3.830 -2.751 2.374 1.00 0.00 C ATOM 0 H ALA A 14 2.983 -0.562 1.252 1.00 0.00 H new ATOM 0 HA ALA A 14 5.417 -1.331 2.734 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.465 -3.626 2.515 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.319 -2.519 3.308 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.092 -2.959 1.599 1.00 0.00 H new ATOM 204 N GLY A 15 4.933 -1.445 -0.465 1.00 0.00 N ATOM 205 CA GLY A 15 5.564 -1.727 -1.752 1.00 0.00 C ATOM 206 C GLY A 15 6.380 -0.537 -2.241 1.00 0.00 C ATOM 207 O GLY A 15 7.597 -0.631 -2.401 1.00 0.00 O ATOM 0 H GLY A 15 4.087 -0.879 -0.522 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.210 -2.600 -1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.799 -1.973 -2.488 1.00 0.00 H new ATOM 211 N HIS A 16 5.704 0.581 -2.480 1.00 0.00 N ATOM 212 CA HIS A 16 6.379 1.780 -2.951 1.00 0.00 C ATOM 213 C HIS A 16 7.566 2.101 -2.050 1.00 0.00 C ATOM 214 O HIS A 16 8.620 2.526 -2.521 1.00 0.00 O ATOM 215 CB HIS A 16 5.394 2.949 -2.956 1.00 0.00 C ATOM 216 CG HIS A 16 6.137 4.249 -3.083 1.00 0.00 C ATOM 217 ND1 HIS A 16 7.024 4.501 -4.117 1.00 0.00 N ATOM 218 CD2 HIS A 16 6.133 5.379 -2.308 1.00 0.00 C ATOM 219 CE1 HIS A 16 7.512 5.742 -3.938 1.00 0.00 C ATOM 220 NE2 HIS A 16 7.002 6.322 -2.849 1.00 0.00 N ATOM 0 H HIS A 16 4.696 0.680 -2.356 1.00 0.00 H new ATOM 0 HA HIS A 16 6.745 1.612 -3.964 1.00 0.00 H new ATOM 0 HB2 HIS A 16 4.692 2.840 -3.783 1.00 0.00 H new ATOM 0 HB3 HIS A 16 4.807 2.945 -2.037 1.00 0.00 H new ATOM 0 HD2 HIS A 16 5.545 5.517 -1.413 1.00 0.00 H new ATOM 0 HE1 HIS A 16 8.229 6.212 -4.595 1.00 0.00 H new ATOM 0 HE2 HIS A 16 7.205 7.255 -2.491 1.00 0.00 H new ATOM 228 N LEU A 17 7.384 1.892 -0.752 1.00 0.00 N ATOM 229 CA LEU A 17 8.437 2.156 0.208 1.00 0.00 C ATOM 230 C LEU A 17 9.564 1.142 0.049 1.00 0.00 C ATOM 231 O LEU A 17 10.743 1.489 0.125 1.00 0.00 O ATOM 232 CB LEU A 17 7.851 2.056 1.612 1.00 0.00 C ATOM 233 CG LEU A 17 7.015 3.303 1.941 1.00 0.00 C ATOM 234 CD1 LEU A 17 7.933 4.466 2.334 1.00 0.00 C ATOM 235 CD2 LEU A 17 6.162 3.716 0.735 1.00 0.00 C ATOM 0 H LEU A 17 6.517 1.541 -0.345 1.00 0.00 H new ATOM 0 HA LEU A 17 8.843 3.153 0.040 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.229 1.164 1.689 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.655 1.948 2.340 1.00 0.00 H new ATOM 0 HG LEU A 17 6.357 3.060 2.775 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.330 5.344 2.565 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.518 4.187 3.210 1.00 0.00 H new ATOM 0 HD13 LEU A 17 8.605 4.695 1.507 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.578 4.601 0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.812 3.941 -0.111 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.489 2.901 0.469 1.00 0.00 H new ATOM 247 N ALA A 18 9.187 -0.111 -0.169 1.00 0.00 N ATOM 248 CA ALA A 18 10.167 -1.179 -0.335 1.00 0.00 C ATOM 249 C ALA A 18 11.193 -0.810 -1.404 1.00 0.00 C ATOM 250 O ALA A 18 12.348 -1.230 -1.337 1.00 0.00 O ATOM 251 CB ALA A 18 9.465 -2.478 -0.730 1.00 0.00 C ATOM 0 H ALA A 18 8.215 -0.413 -0.235 1.00 0.00 H new ATOM 0 HA ALA A 18 10.683 -1.318 0.615 1.00 0.00 H new ATOM 0 HB1 ALA A 18 10.205 -3.269 -0.852 1.00 0.00 H new ATOM 0 HB2 ALA A 18 8.757 -2.760 0.049 1.00 0.00 H new ATOM 0 HB3 ALA A 18 8.932 -2.332 -1.670 1.00 0.00 H new ATOM 257 N SER A 19 10.766 -0.028 -2.388 1.00 0.00 N ATOM 258 CA SER A 19 11.659 0.382 -3.462 1.00 0.00 C ATOM 259 C SER A 19 12.590 1.496 -2.990 1.00 0.00 C ATOM 260 O SER A 19 13.759 1.545 -3.372 1.00 0.00 O ATOM 261 CB SER A 19 10.844 0.859 -4.669 1.00 0.00 C ATOM 262 OG SER A 19 9.536 1.213 -4.242 1.00 0.00 O ATOM 0 H SER A 19 9.815 0.332 -2.464 1.00 0.00 H new ATOM 0 HA SER A 19 12.264 -0.476 -3.755 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.331 1.715 -5.136 1.00 0.00 H new ATOM 0 HB3 SER A 19 10.793 0.072 -5.422 1.00 0.00 H new ATOM 0 HG SER A 19 9.595 1.797 -3.457 1.00 0.00 H new ATOM 268 N LYS A 20 12.064 2.389 -2.158 1.00 0.00 N ATOM 269 CA LYS A 20 12.859 3.495 -1.642 1.00 0.00 C ATOM 270 C LYS A 20 14.178 2.989 -1.069 1.00 0.00 C ATOM 271 O LYS A 20 15.207 3.658 -1.170 1.00 0.00 O ATOM 272 CB LYS A 20 12.082 4.237 -0.562 1.00 0.00 C ATOM 273 CG LYS A 20 12.736 5.598 -0.301 1.00 0.00 C ATOM 274 CD LYS A 20 12.011 6.312 0.847 1.00 0.00 C ATOM 275 CE LYS A 20 10.758 7.013 0.315 1.00 0.00 C ATOM 276 NZ LYS A 20 10.145 7.824 1.405 1.00 0.00 N ATOM 0 H LYS A 20 11.099 2.369 -1.829 1.00 0.00 H new ATOM 0 HA LYS A 20 13.074 4.176 -2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.047 4.374 -0.874 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.064 3.649 0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 20 13.788 5.464 -0.051 1.00 0.00 H new ATOM 0 HG3 LYS A 20 12.698 6.209 -1.203 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.736 5.593 1.619 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.676 7.040 1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.016 7.653 -0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.043 6.276 -0.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.294 8.301 1.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 9.885 7.202 2.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 10.828 8.536 1.734 1.00 0.00 H new ATOM 290 N VAL A 21 14.142 1.806 -0.462 1.00 0.00 N ATOM 291 CA VAL A 21 15.342 1.222 0.127 1.00 0.00 C ATOM 292 C VAL A 21 16.112 0.400 -0.906 1.00 0.00 C ATOM 293 O VAL A 21 17.333 0.274 -0.820 1.00 0.00 O ATOM 294 CB VAL A 21 14.960 0.338 1.316 1.00 0.00 C ATOM 295 CG1 VAL A 21 13.924 -0.696 0.878 1.00 0.00 C ATOM 296 CG2 VAL A 21 16.206 -0.379 1.841 1.00 0.00 C ATOM 0 H VAL A 21 13.301 1.237 -0.366 1.00 0.00 H new ATOM 0 HA VAL A 21 15.986 2.032 0.470 1.00 0.00 H new ATOM 0 HB VAL A 21 14.538 0.960 2.105 1.00 0.00 H new ATOM 0 HG11 VAL A 21 13.655 -1.324 1.728 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.035 -0.186 0.507 1.00 0.00 H new ATOM 0 HG13 VAL A 21 14.342 -1.317 0.086 1.00 0.00 H new ATOM 0 HG21 VAL A 21 15.934 -1.009 2.688 1.00 0.00 H new ATOM 0 HG22 VAL A 21 16.630 -0.998 1.050 1.00 0.00 H new ATOM 0 HG23 VAL A 21 16.943 0.358 2.159 1.00 0.00 H new ATOM 306 N MET A 22 15.397 -0.153 -1.886 1.00 0.00 N ATOM 307 CA MET A 22 16.041 -0.953 -2.926 1.00 0.00 C ATOM 308 C MET A 22 16.359 -0.087 -4.142 1.00 0.00 C ATOM 309 O MET A 22 16.475 -0.595 -5.257 1.00 0.00 O ATOM 310 CB MET A 22 15.131 -2.111 -3.351 1.00 0.00 C ATOM 311 CG MET A 22 14.947 -3.092 -2.187 1.00 0.00 C ATOM 312 SD MET A 22 14.730 -4.767 -2.841 1.00 0.00 S ATOM 313 CE MET A 22 15.412 -5.655 -1.419 1.00 0.00 C ATOM 0 H MET A 22 14.385 -0.063 -1.981 1.00 0.00 H new ATOM 0 HA MET A 22 16.968 -1.356 -2.519 1.00 0.00 H new ATOM 0 HB2 MET A 22 14.162 -1.725 -3.668 1.00 0.00 H new ATOM 0 HB3 MET A 22 15.564 -2.628 -4.208 1.00 0.00 H new ATOM 0 HG2 MET A 22 15.814 -3.057 -1.527 1.00 0.00 H new ATOM 0 HG3 MET A 22 14.080 -2.807 -1.591 1.00 0.00 H new ATOM 0 HE1 MET A 22 15.376 -6.728 -1.609 1.00 0.00 H new ATOM 0 HE2 MET A 22 16.446 -5.349 -1.261 1.00 0.00 H new ATOM 0 HE3 MET A 22 14.825 -5.424 -0.530 1.00 0.00 H new HETATM 323 N NH2 A 23 16.508 1.200 -3.991 1.00 0.00 N TER 326 NH2 A 23