USER MOD reduce.3.24.130724 H: found=0, std=0, add=181, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 175 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 Single : A 1 GLY N :NH3+ -167:sc= -0.0192 (180deg=-0.021) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot -165:sc= -0.493 USER MOD Single : A 8 ASN : amide:sc= 0.00012 K(o=0.00012,f=-4.4!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.446 X(o=-0.45,f=-0.85) USER MOD Single : A 15 THR OG1 : rot 180:sc= -0.524 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.858 6.304 1.157 1.00 0.00 N ATOM 2 CA GLY A 1 8.770 6.919 0.415 1.00 0.00 C ATOM 3 C GLY A 1 7.699 7.462 1.364 1.00 0.00 C ATOM 4 O GLY A 1 7.305 8.623 1.261 1.00 0.00 O ATOM 0 H1 GLY A 1 10.665 6.143 0.521 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.149 6.933 1.932 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.540 5.395 1.550 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.158 7.729 -0.203 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.326 6.187 -0.260 1.00 0.00 H new ATOM 8 N ALA A 2 7.258 6.597 2.265 1.00 0.00 N ATOM 9 CA ALA A 2 6.242 6.976 3.231 1.00 0.00 C ATOM 10 C ALA A 2 4.996 7.464 2.488 1.00 0.00 C ATOM 11 O ALA A 2 4.312 8.378 2.950 1.00 0.00 O ATOM 12 CB ALA A 2 6.806 8.033 4.181 1.00 0.00 C ATOM 0 H ALA A 2 7.586 5.635 2.346 1.00 0.00 H new ATOM 0 HA ALA A 2 5.951 6.118 3.837 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.042 8.316 4.905 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.671 7.626 4.706 1.00 0.00 H new ATOM 0 HB3 ALA A 2 7.108 8.911 3.610 1.00 0.00 H new ATOM 18 N TYR A 3 4.740 6.836 1.351 1.00 0.00 N ATOM 19 CA TYR A 3 3.589 7.195 0.541 1.00 0.00 C ATOM 20 C TYR A 3 3.568 6.400 -0.767 1.00 0.00 C ATOM 21 O TYR A 3 3.486 6.980 -1.849 1.00 0.00 O ATOM 22 CB TYR A 3 3.749 8.682 0.217 1.00 0.00 C ATOM 23 CG TYR A 3 2.848 9.172 -0.919 1.00 0.00 C ATOM 24 CD1 TYR A 3 1.479 9.028 -0.826 1.00 0.00 C ATOM 25 CD2 TYR A 3 3.406 9.760 -2.036 1.00 0.00 C ATOM 26 CE1 TYR A 3 0.632 9.490 -1.895 1.00 0.00 C ATOM 27 CE2 TYR A 3 2.560 10.220 -3.106 1.00 0.00 C ATOM 28 CZ TYR A 3 1.215 10.062 -2.983 1.00 0.00 C ATOM 29 OH TYR A 3 0.415 10.499 -3.992 1.00 0.00 O ATOM 0 H TYR A 3 5.310 6.080 0.971 1.00 0.00 H new ATOM 0 HA TYR A 3 2.663 6.980 1.074 1.00 0.00 H new ATOM 0 HB2 TYR A 3 3.535 9.264 1.114 1.00 0.00 H new ATOM 0 HB3 TYR A 3 4.788 8.876 -0.048 1.00 0.00 H new ATOM 0 HD1 TYR A 3 1.043 8.569 0.049 1.00 0.00 H new ATOM 0 HD2 TYR A 3 4.477 9.875 -2.107 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -0.441 9.385 -1.834 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.984 10.680 -3.986 1.00 0.00 H new ATOM 0 HH TYR A 3 0.967 10.886 -4.703 1.00 0.00 H new ATOM 39 N THR A 4 3.646 5.085 -0.624 1.00 0.00 N ATOM 40 CA THR A 4 3.637 4.206 -1.780 1.00 0.00 C ATOM 41 C THR A 4 2.291 3.488 -1.895 1.00 0.00 C ATOM 42 O THR A 4 2.179 2.313 -1.551 1.00 0.00 O ATOM 43 CB THR A 4 4.826 3.251 -1.656 1.00 0.00 C ATOM 44 OG1 THR A 4 5.962 4.112 -1.637 1.00 0.00 O ATOM 45 CG2 THR A 4 5.026 2.397 -2.910 1.00 0.00 C ATOM 0 H THR A 4 3.716 4.608 0.275 1.00 0.00 H new ATOM 0 HA THR A 4 3.748 4.770 -2.706 1.00 0.00 H new ATOM 0 HB THR A 4 4.680 2.600 -0.794 1.00 0.00 H new ATOM 0 HG1 THR A 4 6.773 3.587 -1.798 1.00 0.00 H new ATOM 0 HG21 THR A 4 5.882 1.738 -2.768 1.00 0.00 H new ATOM 0 HG22 THR A 4 4.133 1.798 -3.089 1.00 0.00 H new ATOM 0 HG23 THR A 4 5.206 3.046 -3.767 1.00 0.00 H new ATOM 53 N GLY A 5 1.303 4.226 -2.381 1.00 0.00 N ATOM 54 CA GLY A 5 -0.031 3.674 -2.546 1.00 0.00 C ATOM 55 C GLY A 5 -0.976 4.189 -1.457 1.00 0.00 C ATOM 56 O GLY A 5 -0.989 3.666 -0.344 1.00 0.00 O ATOM 0 H GLY A 5 1.400 5.201 -2.666 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.421 3.943 -3.528 1.00 0.00 H new ATOM 0 HA3 GLY A 5 0.015 2.586 -2.508 1.00 0.00 H new ATOM 60 N LEU A 6 -1.742 5.208 -1.818 1.00 0.00 N ATOM 61 CA LEU A 6 -2.688 5.799 -0.885 1.00 0.00 C ATOM 62 C LEU A 6 -4.001 6.090 -1.614 1.00 0.00 C ATOM 63 O LEU A 6 -4.451 7.235 -1.656 1.00 0.00 O ATOM 64 CB LEU A 6 -2.074 7.027 -0.207 1.00 0.00 C ATOM 65 CG LEU A 6 -2.522 7.292 1.231 1.00 0.00 C ATOM 66 CD1 LEU A 6 -1.732 8.448 1.846 1.00 0.00 C ATOM 67 CD2 LEU A 6 -4.033 7.526 1.301 1.00 0.00 C ATOM 0 H LEU A 6 -1.727 5.639 -2.742 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.918 5.101 -0.080 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.990 6.917 -0.214 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.310 7.905 -0.808 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.308 6.404 1.826 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.070 8.616 2.869 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.670 8.201 1.850 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -1.892 9.352 1.258 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.325 7.712 2.335 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -4.296 8.388 0.689 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -4.555 6.644 0.930 1.00 0.00 H new ATOM 79 N PRO A 7 -4.594 5.007 -2.185 1.00 0.00 N ATOM 80 CA PRO A 7 -5.847 5.136 -2.909 1.00 0.00 C ATOM 81 C PRO A 7 -7.022 5.315 -1.945 1.00 0.00 C ATOM 82 O PRO A 7 -8.089 5.782 -2.342 1.00 0.00 O ATOM 83 CB PRO A 7 -5.950 3.870 -3.743 1.00 0.00 C ATOM 84 CG PRO A 7 -4.993 2.873 -3.109 1.00 0.00 C ATOM 85 CD PRO A 7 -4.090 3.638 -2.155 1.00 0.00 C ATOM 0 HA PRO A 7 -5.876 6.020 -3.546 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.970 3.485 -3.745 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.681 4.064 -4.781 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.545 2.100 -2.575 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.402 2.371 -3.875 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -4.134 3.222 -1.149 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.049 3.592 -2.473 1.00 0.00 H new ATOM 93 N ASN A 8 -6.786 4.934 -0.699 1.00 0.00 N ATOM 94 CA ASN A 8 -7.811 5.047 0.324 1.00 0.00 C ATOM 95 C ASN A 8 -7.181 4.815 1.700 1.00 0.00 C ATOM 96 O ASN A 8 -7.394 5.598 2.624 1.00 0.00 O ATOM 97 CB ASN A 8 -8.907 3.999 0.124 1.00 0.00 C ATOM 98 CG ASN A 8 -8.384 2.805 -0.677 1.00 0.00 C ATOM 99 OD1 ASN A 8 -7.578 2.017 -0.211 1.00 0.00 O ATOM 100 ND2 ASN A 8 -8.886 2.716 -1.905 1.00 0.00 N ATOM 0 H ASN A 8 -5.900 4.547 -0.374 1.00 0.00 H new ATOM 0 HA ASN A 8 -8.247 6.043 0.255 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.272 3.659 1.093 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.754 4.448 -0.396 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.599 1.954 -2.519 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.558 3.410 -2.233 1.00 0.00 H new ATOM 107 N LYS A 9 -6.418 3.737 1.791 1.00 0.00 N ATOM 108 CA LYS A 9 -5.755 3.391 3.037 1.00 0.00 C ATOM 109 C LYS A 9 -4.749 2.268 2.781 1.00 0.00 C ATOM 110 O LYS A 9 -4.986 1.395 1.948 1.00 0.00 O ATOM 111 CB LYS A 9 -6.786 3.059 4.117 1.00 0.00 C ATOM 112 CG LYS A 9 -6.848 1.551 4.371 1.00 0.00 C ATOM 113 CD LYS A 9 -7.658 0.844 3.282 1.00 0.00 C ATOM 114 CE LYS A 9 -9.125 0.703 3.695 1.00 0.00 C ATOM 115 NZ LYS A 9 -9.934 0.192 2.567 1.00 0.00 N ATOM 0 H LYS A 9 -6.244 3.090 1.022 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.191 4.243 3.418 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.529 3.577 5.041 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.768 3.421 3.811 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.838 1.142 4.401 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -7.298 1.361 5.345 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -7.591 1.406 2.351 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.234 -0.142 3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -9.206 0.025 4.545 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.512 1.669 4.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.927 0.102 2.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.871 0.853 1.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.574 -0.739 2.276 1.00 0.00 H new ATOM 128 N LYS A 10 -3.646 2.327 3.514 1.00 0.00 N ATOM 129 CA LYS A 10 -2.603 1.325 3.376 1.00 0.00 C ATOM 130 C LYS A 10 -3.190 0.068 2.732 1.00 0.00 C ATOM 131 O LYS A 10 -3.806 -0.752 3.410 1.00 0.00 O ATOM 132 CB LYS A 10 -1.926 1.067 4.724 1.00 0.00 C ATOM 133 CG LYS A 10 -2.951 0.637 5.777 1.00 0.00 C ATOM 134 CD LYS A 10 -2.951 1.601 6.966 1.00 0.00 C ATOM 135 CE LYS A 10 -3.981 1.177 8.014 1.00 0.00 C ATOM 136 NZ LYS A 10 -3.968 2.113 9.161 1.00 0.00 N ATOM 0 H LYS A 10 -3.453 3.052 4.204 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.816 1.684 2.713 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.167 0.293 4.612 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.414 1.970 5.057 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -3.945 0.604 5.331 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.723 -0.372 6.122 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.959 1.629 7.416 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -3.173 2.611 6.620 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.975 1.154 7.567 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.763 0.166 8.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.673 1.811 9.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.024 2.115 9.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -4.198 3.071 8.830 1.00 0.00 H new ATOM 149 N PRO A 11 -2.974 -0.047 1.394 1.00 0.00 N ATOM 150 CA PRO A 11 -3.474 -1.191 0.650 1.00 0.00 C ATOM 151 C PRO A 11 -2.632 -2.437 0.929 1.00 0.00 C ATOM 152 O PRO A 11 -3.096 -3.371 1.582 1.00 0.00 O ATOM 153 CB PRO A 11 -3.434 -0.760 -0.807 1.00 0.00 C ATOM 154 CG PRO A 11 -2.483 0.424 -0.866 1.00 0.00 C ATOM 155 CD PRO A 11 -2.249 0.905 0.557 1.00 0.00 C ATOM 0 HA PRO A 11 -4.486 -1.472 0.940 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -3.086 -1.572 -1.445 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.427 -0.481 -1.159 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -1.541 0.134 -1.331 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.906 1.223 -1.475 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -1.187 0.918 0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.621 1.920 0.698 1.00 0.00 H new ATOM 163 N ASN A 12 -1.409 -2.413 0.419 1.00 0.00 N ATOM 164 CA ASN A 12 -0.499 -3.530 0.606 1.00 0.00 C ATOM 165 C ASN A 12 0.569 -3.146 1.633 1.00 0.00 C ATOM 166 O ASN A 12 1.072 -4.002 2.359 1.00 0.00 O ATOM 167 CB ASN A 12 0.211 -3.885 -0.703 1.00 0.00 C ATOM 168 CG ASN A 12 1.294 -2.857 -1.037 1.00 0.00 C ATOM 169 OD1 ASN A 12 2.432 -2.958 -0.613 1.00 0.00 O ATOM 170 ND2 ASN A 12 0.874 -1.866 -1.818 1.00 0.00 N ATOM 0 H ASN A 12 -1.027 -1.638 -0.123 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.081 -4.387 0.946 1.00 0.00 H new ATOM 0 HB2 ASN A 12 0.658 -4.876 -0.621 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.516 -3.929 -1.514 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.520 -1.128 -2.098 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.095 -1.844 -2.137 1.00 0.00 H new ATOM 177 N VAL A 13 0.882 -1.859 1.660 1.00 0.00 N ATOM 178 CA VAL A 13 1.881 -1.352 2.587 1.00 0.00 C ATOM 179 C VAL A 13 1.383 -1.544 4.021 1.00 0.00 C ATOM 180 O VAL A 13 0.187 -1.714 4.249 1.00 0.00 O ATOM 181 CB VAL A 13 2.207 0.106 2.257 1.00 0.00 C ATOM 182 CG1 VAL A 13 2.446 0.288 0.756 1.00 0.00 C ATOM 183 CG2 VAL A 13 1.104 1.041 2.755 1.00 0.00 C ATOM 0 H VAL A 13 0.462 -1.152 1.056 1.00 0.00 H new ATOM 0 HA VAL A 13 2.812 -1.910 2.489 1.00 0.00 H new ATOM 0 HB VAL A 13 3.128 0.370 2.777 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.676 1.333 0.548 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.282 -0.337 0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.550 -0.003 0.207 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.361 2.071 2.508 1.00 0.00 H new ATOM 0 HG22 VAL A 13 0.160 0.778 2.277 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.003 0.942 3.836 1.00 0.00 H new ATOM 193 N PRO A 14 2.352 -1.508 4.975 1.00 0.00 N ATOM 194 CA PRO A 14 2.024 -1.675 6.381 1.00 0.00 C ATOM 195 C PRO A 14 1.373 -0.412 6.946 1.00 0.00 C ATOM 196 O PRO A 14 0.268 -0.467 7.484 1.00 0.00 O ATOM 197 CB PRO A 14 3.344 -2.015 7.054 1.00 0.00 C ATOM 198 CG PRO A 14 4.432 -1.570 6.088 1.00 0.00 C ATOM 199 CD PRO A 14 3.779 -1.307 4.741 1.00 0.00 C ATOM 0 HA PRO A 14 1.290 -2.463 6.551 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.438 -1.502 8.011 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.415 -3.084 7.257 1.00 0.00 H new ATOM 0 HG2 PRO A 14 4.924 -0.670 6.456 1.00 0.00 H new ATOM 0 HG3 PRO A 14 5.199 -2.339 5.997 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.984 -0.295 4.392 1.00 0.00 H new ATOM 0 HD3 PRO A 14 4.155 -1.989 3.979 1.00 0.00 H new ATOM 207 N THR A 15 2.084 0.697 6.805 1.00 0.00 N ATOM 208 CA THR A 15 1.588 1.971 7.295 1.00 0.00 C ATOM 209 C THR A 15 2.037 3.107 6.374 1.00 0.00 C ATOM 210 O THR A 15 3.037 3.772 6.643 1.00 0.00 O ATOM 211 CB THR A 15 2.062 2.138 8.740 1.00 0.00 C ATOM 212 OG1 THR A 15 1.564 0.981 9.405 1.00 0.00 O ATOM 213 CG2 THR A 15 1.370 3.302 9.452 1.00 0.00 C ATOM 0 H THR A 15 3.000 0.739 6.358 1.00 0.00 H new ATOM 0 HA THR A 15 0.498 2.000 7.289 1.00 0.00 H new ATOM 0 HB THR A 15 3.141 2.294 8.752 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.827 1.007 10.349 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.742 3.377 10.474 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.580 4.230 8.921 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.294 3.130 9.470 1.00 0.00 H new ATOM 221 N ILE A 16 1.276 3.297 5.306 1.00 0.00 N ATOM 222 CA ILE A 16 1.582 4.341 4.344 1.00 0.00 C ATOM 223 C ILE A 16 3.041 4.211 3.904 1.00 0.00 C ATOM 224 O ILE A 16 3.632 5.170 3.409 1.00 0.00 O ATOM 225 CB ILE A 16 1.231 5.716 4.915 1.00 0.00 C ATOM 226 CG1 ILE A 16 -0.119 5.683 5.633 1.00 0.00 C ATOM 227 CG2 ILE A 16 1.277 6.790 3.827 1.00 0.00 C ATOM 228 CD1 ILE A 16 -1.271 5.589 4.631 1.00 0.00 C ATOM 0 H ILE A 16 0.447 2.745 5.086 1.00 0.00 H new ATOM 0 HA ILE A 16 0.968 4.228 3.450 1.00 0.00 H new ATOM 0 HB ILE A 16 1.984 5.980 5.658 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -0.153 4.831 6.312 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -0.234 6.580 6.241 1.00 0.00 H new ATOM 0 HG21 ILE A 16 1.023 7.758 4.260 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.280 6.834 3.402 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.561 6.545 3.043 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -2.219 5.567 5.168 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -1.249 6.455 3.969 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -1.167 4.678 4.041 1.00 0.00 H new ATOM 240 N ARG A 17 3.582 3.017 4.101 1.00 0.00 N ATOM 241 CA ARG A 17 4.961 2.750 3.731 1.00 0.00 C ATOM 242 C ARG A 17 5.911 3.615 4.562 1.00 0.00 C ATOM 243 O ARG A 17 7.037 3.883 4.147 1.00 0.00 O ATOM 244 CB ARG A 17 5.197 3.030 2.246 1.00 0.00 C ATOM 245 CG ARG A 17 6.160 2.005 1.641 1.00 0.00 C ATOM 246 CD ARG A 17 7.380 2.695 1.027 1.00 0.00 C ATOM 247 NE ARG A 17 8.240 1.697 0.352 1.00 0.00 N ATOM 248 CZ ARG A 17 9.396 1.997 -0.276 1.00 0.00 C ATOM 249 NH1 ARG A 17 9.842 3.270 -0.321 1.00 0.00 N ATOM 250 NH2 ARG A 17 10.084 1.026 -0.847 1.00 0.00 N ATOM 0 H ARG A 17 3.090 2.224 4.512 1.00 0.00 H new ATOM 0 HA ARG A 17 5.158 1.696 3.927 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.247 3.002 1.712 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.603 4.034 2.122 1.00 0.00 H new ATOM 0 HG2 ARG A 17 6.483 1.305 2.412 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.644 1.423 0.877 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.058 3.453 0.312 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.946 3.209 1.803 1.00 0.00 H new ATOM 0 HE ARG A 17 7.940 0.722 0.362 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.304 4.015 0.122 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.717 3.487 -0.798 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.740 0.067 -0.809 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.960 1.235 -1.326 1.00 0.00 H new ATOM 263 N THR A 18 5.421 4.028 5.722 1.00 0.00 N ATOM 264 CA THR A 18 6.213 4.858 6.616 1.00 0.00 C ATOM 265 C THR A 18 6.891 3.995 7.682 1.00 0.00 C ATOM 266 O THR A 18 7.955 4.350 8.188 1.00 0.00 O ATOM 267 CB THR A 18 5.294 5.933 7.199 1.00 0.00 C ATOM 268 OG1 THR A 18 6.189 6.950 7.641 1.00 0.00 O ATOM 269 CG2 THR A 18 4.592 5.473 8.479 1.00 0.00 C ATOM 0 H THR A 18 4.486 3.804 6.064 1.00 0.00 H new ATOM 0 HA THR A 18 7.022 5.356 6.082 1.00 0.00 H new ATOM 0 HB THR A 18 4.547 6.214 6.457 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.677 7.689 8.032 1.00 0.00 H new ATOM 0 HG21 THR A 18 3.952 6.273 8.851 1.00 0.00 H new ATOM 0 HG22 THR A 18 3.985 4.593 8.265 1.00 0.00 H new ATOM 0 HG23 THR A 18 5.338 5.224 9.234 1.00 0.00 H new ATOM 277 N ALA A 19 6.249 2.878 7.991 1.00 0.00 N ATOM 278 CA ALA A 19 6.778 1.962 8.987 1.00 0.00 C ATOM 279 C ALA A 19 7.907 1.137 8.367 1.00 0.00 C ATOM 280 O ALA A 19 8.973 0.988 8.963 1.00 0.00 O ATOM 281 CB ALA A 19 5.646 1.087 9.529 1.00 0.00 C ATOM 0 H ALA A 19 5.367 2.587 7.569 1.00 0.00 H new ATOM 0 HA ALA A 19 7.197 2.512 9.830 1.00 0.00 H new ATOM 0 HB1 ALA A 19 6.043 0.400 10.276 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.884 1.719 9.986 1.00 0.00 H new ATOM 0 HB3 ALA A 19 5.203 0.518 8.712 1.00 0.00 H new ATOM 287 N LYS A 20 7.635 0.622 7.177 1.00 0.00 N ATOM 288 CA LYS A 20 8.615 -0.186 6.469 1.00 0.00 C ATOM 289 C LYS A 20 9.015 0.525 5.175 1.00 0.00 C ATOM 290 O LYS A 20 8.611 0.118 4.088 1.00 0.00 O ATOM 291 CB LYS A 20 8.084 -1.604 6.252 1.00 0.00 C ATOM 292 CG LYS A 20 9.233 -2.592 6.038 1.00 0.00 C ATOM 293 CD LYS A 20 8.705 -3.961 5.606 1.00 0.00 C ATOM 294 CE LYS A 20 9.826 -5.003 5.594 1.00 0.00 C ATOM 295 NZ LYS A 20 9.333 -6.288 5.051 1.00 0.00 N ATOM 0 H LYS A 20 6.751 0.748 6.685 1.00 0.00 H new ATOM 0 HA LYS A 20 9.520 -0.297 7.066 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.492 -1.910 7.114 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.420 -1.620 5.388 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.914 -2.205 5.280 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.806 -2.694 6.959 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.914 -4.280 6.285 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.262 -3.887 4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.659 -4.642 4.991 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.205 -5.150 6.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 10.106 -6.984 5.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.553 -6.638 5.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.993 -6.146 4.078 1.00 0.00 H new ATOM 308 N VAL A 21 9.806 1.577 5.336 1.00 0.00 N ATOM 309 CA VAL A 21 10.266 2.349 4.194 1.00 0.00 C ATOM 310 C VAL A 21 11.162 1.472 3.318 1.00 0.00 C ATOM 311 O VAL A 21 11.157 1.600 2.095 1.00 0.00 O ATOM 312 CB VAL A 21 10.962 3.625 4.671 1.00 0.00 C ATOM 313 CG1 VAL A 21 11.775 4.262 3.541 1.00 0.00 C ATOM 314 CG2 VAL A 21 9.953 4.619 5.248 1.00 0.00 C ATOM 0 H VAL A 21 10.140 1.912 6.240 1.00 0.00 H new ATOM 0 HA VAL A 21 9.421 2.665 3.582 1.00 0.00 H new ATOM 0 HB VAL A 21 11.653 3.350 5.468 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.259 5.167 3.907 1.00 0.00 H new ATOM 0 HG12 VAL A 21 12.533 3.558 3.197 1.00 0.00 H new ATOM 0 HG13 VAL A 21 11.112 4.514 2.713 1.00 0.00 H new ATOM 0 HG21 VAL A 21 10.475 5.517 5.579 1.00 0.00 H new ATOM 0 HG22 VAL A 21 9.225 4.885 4.482 1.00 0.00 H new ATOM 0 HG23 VAL A 21 9.439 4.165 6.095 1.00 0.00 H new ATOM 324 N GLN A 22 11.908 0.599 3.978 1.00 0.00 N ATOM 325 CA GLN A 22 12.808 -0.300 3.275 1.00 0.00 C ATOM 326 C GLN A 22 13.754 0.494 2.373 1.00 0.00 C ATOM 327 O GLN A 22 14.538 1.311 2.855 1.00 0.00 O ATOM 328 CB GLN A 22 12.024 -1.338 2.469 1.00 0.00 C ATOM 329 CG GLN A 22 12.903 -2.542 2.124 1.00 0.00 C ATOM 330 CD GLN A 22 12.209 -3.457 1.114 1.00 0.00 C ATOM 331 OE1 GLN A 22 12.545 -3.498 -0.059 1.00 0.00 O ATOM 332 NE2 GLN A 22 11.226 -4.188 1.631 1.00 0.00 N ATOM 0 H GLN A 22 11.908 0.495 4.993 1.00 0.00 H new ATOM 0 HA GLN A 22 13.406 -0.835 4.013 1.00 0.00 H new ATOM 0 HB2 GLN A 22 11.157 -1.668 3.041 1.00 0.00 H new ATOM 0 HB3 GLN A 22 11.647 -0.884 1.553 1.00 0.00 H new ATOM 0 HG2 GLN A 22 13.853 -2.198 1.715 1.00 0.00 H new ATOM 0 HG3 GLN A 22 13.131 -3.102 3.031 1.00 0.00 H new ATOM 0 HE21 GLN A 22 10.996 -4.106 2.621 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.702 -4.831 1.037 1.00 0.00 H new TER 341 GLN A 22