USER MOD reduce.3.24.130724 H: found=0, std=0, add=183, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 181 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 15 THR OG1 : rot -44:sc= 0.798! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.687 4.551 -2.403 1.00 11.43 N ATOM 2 CA GLY A 1 2.904 4.901 -3.111 1.00 61.14 C ATOM 3 C GLY A 1 4.141 4.747 -2.249 1.00 44.23 C ATOM 4 O GLY A 1 4.543 5.681 -1.555 1.00 53.44 O ATOM 0 H1 GLY A 1 0.870 4.673 -3.035 1.00 11.43 H new ATOM 0 H2 GLY A 1 1.739 3.560 -2.092 1.00 11.43 H new ATOM 0 H3 GLY A 1 1.578 5.169 -1.574 1.00 11.43 H new ATOM 0 HA2 GLY A 1 3.000 4.271 -3.995 1.00 61.14 H new ATOM 0 HA3 GLY A 1 2.834 5.931 -3.460 1.00 61.14 H new ATOM 8 N SER A 2 4.747 3.565 -2.291 1.00 70.34 N ATOM 9 CA SER A 2 5.943 3.290 -1.504 1.00 31.13 C ATOM 10 C SER A 2 7.023 2.641 -2.364 1.00 41.42 C ATOM 11 O SER A 2 8.043 3.259 -2.671 1.00 22.30 O ATOM 12 CB SER A 2 5.603 2.381 -0.321 1.00 73.43 C ATOM 13 OG SER A 2 5.256 3.141 0.823 1.00 25.35 O ATOM 0 H SER A 2 4.429 2.782 -2.862 1.00 70.34 H new ATOM 0 HA SER A 2 6.325 4.239 -1.127 1.00 31.13 H new ATOM 0 HB2 SER A 2 4.776 1.724 -0.589 1.00 73.43 H new ATOM 0 HB3 SER A 2 6.456 1.742 -0.092 1.00 73.43 H new ATOM 0 HG SER A 2 5.042 2.537 1.564 1.00 25.35 H new ATOM 19 N LYS A 3 6.791 1.392 -2.751 1.00 23.51 N ATOM 20 CA LYS A 3 7.742 0.657 -3.577 1.00 50.01 C ATOM 21 C LYS A 3 7.020 -0.143 -4.657 1.00 1.22 C ATOM 22 O LYS A 3 5.826 -0.419 -4.545 1.00 74.51 O ATOM 23 CB LYS A 3 8.584 -0.281 -2.710 1.00 24.21 C ATOM 24 CG LYS A 3 9.126 0.375 -1.452 1.00 14.42 C ATOM 25 CD LYS A 3 10.314 -0.388 -0.891 1.00 74.11 C ATOM 26 CE LYS A 3 11.092 0.450 0.112 1.00 72.13 C ATOM 27 NZ LYS A 3 12.520 0.035 0.192 1.00 73.13 N ATOM 0 H LYS A 3 5.952 0.867 -2.506 1.00 23.51 H new ATOM 0 HA LYS A 3 8.398 1.380 -4.062 1.00 50.01 H new ATOM 0 HB2 LYS A 3 7.979 -1.143 -2.428 1.00 24.21 H new ATOM 0 HB3 LYS A 3 9.419 -0.657 -3.302 1.00 24.21 H new ATOM 0 HG2 LYS A 3 9.423 1.400 -1.674 1.00 14.42 H new ATOM 0 HG3 LYS A 3 8.339 0.428 -0.700 1.00 14.42 H new ATOM 0 HD2 LYS A 3 9.966 -1.302 -0.410 1.00 74.11 H new ATOM 0 HD3 LYS A 3 10.973 -0.687 -1.706 1.00 74.11 H new ATOM 0 HE2 LYS A 3 11.035 1.501 -0.171 1.00 72.13 H new ATOM 0 HE3 LYS A 3 10.632 0.359 1.096 1.00 72.13 H new ATOM 0 HZ1 LYS A 3 13.016 0.630 0.886 1.00 73.13 H new ATOM 0 HZ2 LYS A 3 12.576 -0.961 0.487 1.00 73.13 H new ATOM 0 HZ3 LYS A 3 12.966 0.146 -0.741 1.00 73.13 H new ATOM 41 N LYS A 4 7.753 -0.513 -5.702 1.00 34.13 N ATOM 42 CA LYS A 4 7.184 -1.284 -6.801 1.00 12.11 C ATOM 43 C LYS A 4 8.020 -2.528 -7.083 1.00 32.33 C ATOM 44 O LYS A 4 8.821 -2.569 -8.016 1.00 44.53 O ATOM 45 CB LYS A 4 7.092 -0.422 -8.062 1.00 3.41 C ATOM 46 CG LYS A 4 6.171 0.777 -7.914 1.00 21.23 C ATOM 47 CD LYS A 4 4.735 0.349 -7.664 1.00 33.40 C ATOM 48 CE LYS A 4 3.767 1.508 -7.848 1.00 65.20 C ATOM 49 NZ LYS A 4 2.736 1.545 -6.775 1.00 34.01 N ATOM 0 H LYS A 4 8.743 -0.291 -5.811 1.00 34.13 H new ATOM 0 HA LYS A 4 6.182 -1.599 -6.510 1.00 12.11 H new ATOM 0 HB2 LYS A 4 8.090 -0.072 -8.326 1.00 3.41 H new ATOM 0 HB3 LYS A 4 6.741 -1.039 -8.889 1.00 3.41 H new ATOM 0 HG2 LYS A 4 6.514 1.401 -7.089 1.00 21.23 H new ATOM 0 HG3 LYS A 4 6.218 1.387 -8.816 1.00 21.23 H new ATOM 0 HD2 LYS A 4 4.471 -0.459 -8.347 1.00 33.40 H new ATOM 0 HD3 LYS A 4 4.643 -0.046 -6.652 1.00 33.40 H new ATOM 0 HE2 LYS A 4 4.321 2.447 -7.852 1.00 65.20 H new ATOM 0 HE3 LYS A 4 3.278 1.422 -8.818 1.00 65.20 H new ATOM 0 HZ1 LYS A 4 2.096 2.349 -6.936 1.00 34.01 H new ATOM 0 HZ2 LYS A 4 2.190 0.660 -6.787 1.00 34.01 H new ATOM 0 HZ3 LYS A 4 3.201 1.652 -5.851 1.00 34.01 H new ATOM 63 N PRO A 5 7.829 -3.569 -6.259 1.00 23.33 N ATOM 64 CA PRO A 5 8.555 -4.835 -6.401 1.00 45.21 C ATOM 65 C PRO A 5 8.128 -5.612 -7.641 1.00 72.22 C ATOM 66 O PRO A 5 8.937 -6.299 -8.266 1.00 12.35 O ATOM 67 CB PRO A 5 8.180 -5.604 -5.132 1.00 2.21 C ATOM 68 CG PRO A 5 6.863 -5.040 -4.723 1.00 22.20 C ATOM 69 CD PRO A 5 6.890 -3.591 -5.125 1.00 31.51 C ATOM 0 HA PRO A 5 9.627 -4.679 -6.519 1.00 45.21 H new ATOM 0 HB2 PRO A 5 8.110 -6.675 -5.324 1.00 2.21 H new ATOM 0 HB3 PRO A 5 8.928 -5.469 -4.351 1.00 2.21 H new ATOM 0 HG2 PRO A 5 6.044 -5.566 -5.214 1.00 22.20 H new ATOM 0 HG3 PRO A 5 6.711 -5.144 -3.649 1.00 22.20 H new ATOM 0 HD2 PRO A 5 5.901 -3.236 -5.415 1.00 31.51 H new ATOM 0 HD3 PRO A 5 7.231 -2.954 -4.309 1.00 31.51 H new ATOM 77 N VAL A 6 6.851 -5.500 -7.993 1.00 51.34 N ATOM 78 CA VAL A 6 6.316 -6.191 -9.160 1.00 61.13 C ATOM 79 C VAL A 6 5.441 -5.263 -9.995 1.00 74.43 C ATOM 80 O VAL A 6 4.347 -4.869 -9.589 1.00 60.35 O ATOM 81 CB VAL A 6 5.492 -7.427 -8.752 1.00 2.31 C ATOM 82 CG1 VAL A 6 5.157 -8.272 -9.971 1.00 62.22 C ATOM 83 CG2 VAL A 6 6.242 -8.247 -7.714 1.00 23.33 C ATOM 0 H VAL A 6 6.168 -4.937 -7.486 1.00 51.34 H new ATOM 0 HA VAL A 6 7.170 -6.514 -9.756 1.00 61.13 H new ATOM 0 HB VAL A 6 4.556 -7.088 -8.307 1.00 2.31 H new ATOM 0 HG11 VAL A 6 4.575 -9.140 -9.663 1.00 62.22 H new ATOM 0 HG12 VAL A 6 4.577 -7.678 -10.677 1.00 62.22 H new ATOM 0 HG13 VAL A 6 6.079 -8.604 -10.448 1.00 62.22 H new ATOM 0 HG21 VAL A 6 5.646 -9.116 -7.437 1.00 23.33 H new ATOM 0 HG22 VAL A 6 7.194 -8.577 -8.130 1.00 23.33 H new ATOM 0 HG23 VAL A 6 6.425 -7.636 -6.830 1.00 23.33 H new ATOM 93 N PRO A 7 5.931 -4.905 -11.191 1.00 75.34 N ATOM 94 CA PRO A 7 5.208 -4.020 -12.110 1.00 22.11 C ATOM 95 C PRO A 7 3.973 -4.687 -12.706 1.00 40.40 C ATOM 96 O PRO A 7 3.736 -5.876 -12.495 1.00 74.31 O ATOM 97 CB PRO A 7 6.238 -3.727 -13.204 1.00 22.32 C ATOM 98 CG PRO A 7 7.163 -4.895 -13.175 1.00 44.52 C ATOM 99 CD PRO A 7 7.227 -5.337 -11.740 1.00 22.35 C ATOM 0 HA PRO A 7 4.834 -3.128 -11.607 1.00 22.11 H new ATOM 0 HB2 PRO A 7 5.762 -3.623 -14.179 1.00 22.32 H new ATOM 0 HB3 PRO A 7 6.770 -2.796 -13.008 1.00 22.32 H new ATOM 0 HG2 PRO A 7 6.797 -5.698 -13.815 1.00 44.52 H new ATOM 0 HG3 PRO A 7 8.151 -4.619 -13.543 1.00 44.52 H new ATOM 0 HD2 PRO A 7 7.359 -6.416 -11.658 1.00 22.35 H new ATOM 0 HD3 PRO A 7 8.061 -4.873 -11.214 1.00 22.35 H new ATOM 107 N ILE A 8 3.190 -3.913 -13.451 1.00 24.12 N ATOM 108 CA ILE A 8 1.981 -4.430 -14.078 1.00 74.14 C ATOM 109 C ILE A 8 2.109 -4.435 -15.598 1.00 33.31 C ATOM 110 O ILE A 8 2.362 -3.399 -16.213 1.00 25.11 O ATOM 111 CB ILE A 8 0.743 -3.603 -13.682 1.00 23.44 C ATOM 112 CG1 ILE A 8 1.099 -2.117 -13.603 1.00 25.51 C ATOM 113 CG2 ILE A 8 0.184 -4.091 -12.353 1.00 44.21 C ATOM 114 CD1 ILE A 8 -0.077 -1.200 -13.855 1.00 24.02 C ATOM 0 H ILE A 8 3.372 -2.926 -13.635 1.00 24.12 H new ATOM 0 HA ILE A 8 1.854 -5.453 -13.722 1.00 74.14 H new ATOM 0 HB ILE A 8 -0.023 -3.733 -14.446 1.00 23.44 H new ATOM 0 HG12 ILE A 8 1.512 -1.903 -12.617 1.00 25.51 H new ATOM 0 HG13 ILE A 8 1.881 -1.900 -14.330 1.00 25.51 H new ATOM 0 HG21 ILE A 8 -0.690 -3.497 -12.086 1.00 44.21 H new ATOM 0 HG22 ILE A 8 -0.102 -5.139 -12.441 1.00 44.21 H new ATOM 0 HG23 ILE A 8 0.944 -3.987 -11.578 1.00 44.21 H new ATOM 0 HD11 ILE A 8 0.249 -0.162 -13.783 1.00 24.02 H new ATOM 0 HD12 ILE A 8 -0.477 -1.387 -14.852 1.00 24.02 H new ATOM 0 HD13 ILE A 8 -0.852 -1.389 -13.112 1.00 24.02 H new ATOM 126 N ILE A 9 1.930 -5.608 -16.197 1.00 51.41 N ATOM 127 CA ILE A 9 2.023 -5.747 -17.645 1.00 55.21 C ATOM 128 C ILE A 9 0.934 -6.672 -18.179 1.00 65.21 C ATOM 129 O ILE A 9 0.620 -7.694 -17.569 1.00 35.21 O ATOM 130 CB ILE A 9 3.399 -6.291 -18.071 1.00 74.34 C ATOM 131 CG1 ILE A 9 3.247 -7.665 -18.728 1.00 32.01 C ATOM 132 CG2 ILE A 9 4.331 -6.371 -16.872 1.00 62.41 C ATOM 133 CD1 ILE A 9 2.782 -7.600 -20.166 1.00 3.51 C ATOM 0 H ILE A 9 1.720 -6.475 -15.702 1.00 51.41 H new ATOM 0 HA ILE A 9 1.889 -4.751 -18.067 1.00 55.21 H new ATOM 0 HB ILE A 9 3.834 -5.607 -18.799 1.00 74.34 H new ATOM 0 HG12 ILE A 9 4.204 -8.186 -18.687 1.00 32.01 H new ATOM 0 HG13 ILE A 9 2.537 -8.258 -18.152 1.00 32.01 H new ATOM 0 HG21 ILE A 9 5.300 -6.757 -17.189 1.00 62.41 H new ATOM 0 HG22 ILE A 9 4.459 -5.377 -16.444 1.00 62.41 H new ATOM 0 HG23 ILE A 9 3.903 -7.036 -16.122 1.00 62.41 H new ATOM 0 HD11 ILE A 9 2.697 -8.610 -20.567 1.00 3.51 H new ATOM 0 HD12 ILE A 9 1.810 -7.108 -20.212 1.00 3.51 H new ATOM 0 HD13 ILE A 9 3.503 -7.035 -20.756 1.00 3.51 H new ATOM 145 N TYR A 10 0.365 -6.308 -19.323 1.00 31.24 N ATOM 146 CA TYR A 10 -0.689 -7.105 -19.939 1.00 63.34 C ATOM 147 C TYR A 10 -0.221 -7.692 -21.268 1.00 31.13 C ATOM 148 O TYR A 10 0.621 -7.113 -21.954 1.00 42.41 O ATOM 149 CB TYR A 10 -1.940 -6.253 -20.158 1.00 31.32 C ATOM 150 CG TYR A 10 -1.963 -5.542 -21.492 1.00 0.33 C ATOM 151 CD1 TYR A 10 -2.642 -6.081 -22.577 1.00 60.34 C ATOM 152 CD2 TYR A 10 -1.305 -4.331 -21.667 1.00 0.31 C ATOM 153 CE1 TYR A 10 -2.665 -5.435 -23.798 1.00 71.23 C ATOM 154 CE2 TYR A 10 -1.324 -3.677 -22.884 1.00 0.14 C ATOM 155 CZ TYR A 10 -2.005 -4.233 -23.946 1.00 71.23 C ATOM 156 OH TYR A 10 -2.025 -3.586 -25.160 1.00 52.33 O ATOM 0 H TYR A 10 0.616 -5.467 -19.842 1.00 31.24 H new ATOM 0 HA TYR A 10 -0.930 -7.926 -19.264 1.00 63.34 H new ATOM 0 HB2 TYR A 10 -2.821 -6.890 -20.080 1.00 31.32 H new ATOM 0 HB3 TYR A 10 -2.010 -5.513 -19.360 1.00 31.32 H new ATOM 0 HD1 TYR A 10 -3.161 -7.021 -22.464 1.00 60.34 H new ATOM 0 HD2 TYR A 10 -0.769 -3.893 -20.838 1.00 0.31 H new ATOM 0 HE1 TYR A 10 -3.197 -5.869 -24.632 1.00 71.23 H new ATOM 0 HE2 TYR A 10 -0.808 -2.736 -23.003 1.00 0.14 H new ATOM 0 HH TYR A 10 -1.513 -2.753 -25.095 1.00 52.33 H new ATOM 166 N CYS A 11 -0.774 -8.846 -21.625 1.00 34.34 N ATOM 167 CA CYS A 11 -0.416 -9.514 -22.870 1.00 52.12 C ATOM 168 C CYS A 11 -1.604 -10.288 -23.434 1.00 15.13 C ATOM 169 O CYS A 11 -2.191 -11.128 -22.752 1.00 42.42 O ATOM 170 CB CYS A 11 0.763 -10.462 -22.644 1.00 42.12 C ATOM 171 SG CYS A 11 1.585 -11.005 -24.177 1.00 10.33 S ATOM 0 H CYS A 11 -1.473 -9.339 -21.069 1.00 34.34 H new ATOM 0 HA CYS A 11 -0.127 -8.750 -23.592 1.00 52.12 H new ATOM 0 HB2 CYS A 11 1.496 -9.967 -22.007 1.00 42.12 H new ATOM 0 HB3 CYS A 11 0.411 -11.340 -22.103 1.00 42.12 H new ATOM 176 N ASN A 12 -1.953 -9.998 -24.683 1.00 73.31 N ATOM 177 CA ASN A 12 -3.072 -10.667 -25.339 1.00 5.52 C ATOM 178 C ASN A 12 -2.592 -11.480 -26.537 1.00 31.30 C ATOM 179 O ASN A 12 -2.580 -10.992 -27.667 1.00 73.11 O ATOM 180 CB ASN A 12 -4.113 -9.640 -25.789 1.00 71.20 C ATOM 181 CG ASN A 12 -5.393 -9.723 -24.980 1.00 52.42 C ATOM 182 OD1 ASN A 12 -6.094 -10.734 -25.009 1.00 35.04 O ATOM 183 ND2 ASN A 12 -5.704 -8.655 -24.254 1.00 22.10 N ATOM 0 H ASN A 12 -1.478 -9.305 -25.261 1.00 73.31 H new ATOM 0 HA ASN A 12 -3.529 -11.347 -24.621 1.00 5.52 H new ATOM 0 HB2 ASN A 12 -3.694 -8.638 -25.699 1.00 71.20 H new ATOM 0 HB3 ASN A 12 -4.342 -9.796 -26.843 1.00 71.20 H new ATOM 0 HD21 ASN A 12 -6.554 -8.651 -23.690 1.00 22.10 H new ATOM 0 HD22 ASN A 12 -5.093 -7.838 -24.260 1.00 22.10 H new ATOM 190 N ARG A 13 -2.198 -12.724 -26.281 1.00 52.45 N ATOM 191 CA ARG A 13 -1.717 -13.605 -27.338 1.00 73.14 C ATOM 192 C ARG A 13 -2.797 -13.829 -28.393 1.00 51.42 C ATOM 193 O ARG A 13 -2.514 -14.295 -29.497 1.00 23.13 O ATOM 194 CB ARG A 13 -1.277 -14.948 -26.751 1.00 53.53 C ATOM 195 CG ARG A 13 -2.308 -15.576 -25.828 1.00 13.31 C ATOM 196 CD ARG A 13 -2.031 -17.054 -25.607 1.00 62.41 C ATOM 197 NE ARG A 13 -2.889 -17.901 -26.432 1.00 23.45 N ATOM 198 CZ ARG A 13 -2.806 -19.227 -26.457 1.00 52.14 C ATOM 199 NH1 ARG A 13 -1.910 -19.853 -25.708 1.00 64.51 N ATOM 200 NH2 ARG A 13 -3.622 -19.929 -27.234 1.00 12.43 N ATOM 0 H ARG A 13 -2.203 -13.144 -25.351 1.00 52.45 H new ATOM 0 HA ARG A 13 -0.862 -13.126 -27.814 1.00 73.14 H new ATOM 0 HB2 ARG A 13 -1.063 -15.639 -27.567 1.00 53.53 H new ATOM 0 HB3 ARG A 13 -0.347 -14.807 -26.201 1.00 53.53 H new ATOM 0 HG2 ARG A 13 -2.304 -15.057 -24.870 1.00 13.31 H new ATOM 0 HG3 ARG A 13 -3.303 -15.451 -26.254 1.00 13.31 H new ATOM 0 HD2 ARG A 13 -0.986 -17.265 -25.835 1.00 62.41 H new ATOM 0 HD3 ARG A 13 -2.184 -17.298 -24.556 1.00 62.41 H new ATOM 0 HE ARG A 13 -3.590 -17.450 -27.021 1.00 23.45 H new ATOM 0 HH11 ARG A 13 -1.281 -19.317 -25.110 1.00 64.51 H new ATOM 0 HH12 ARG A 13 -1.849 -20.871 -25.730 1.00 64.51 H new ATOM 0 HH21 ARG A 13 -4.313 -19.451 -27.812 1.00 12.43 H new ATOM 0 HH22 ARG A 13 -3.558 -20.947 -27.253 1.00 12.43 H new ATOM 214 N ARG A 14 -4.035 -13.493 -28.046 1.00 11.15 N ATOM 215 CA ARG A 14 -5.157 -13.659 -28.961 1.00 53.54 C ATOM 216 C ARG A 14 -5.078 -12.653 -30.106 1.00 44.13 C ATOM 217 O ARG A 14 -5.290 -13.000 -31.269 1.00 21.14 O ATOM 218 CB ARG A 14 -6.482 -13.493 -28.214 1.00 42.30 C ATOM 219 CG ARG A 14 -6.584 -14.345 -26.959 1.00 40.44 C ATOM 220 CD ARG A 14 -6.630 -15.827 -27.295 1.00 21.12 C ATOM 221 NE ARG A 14 -7.553 -16.556 -26.429 1.00 0.21 N ATOM 222 CZ ARG A 14 -7.527 -17.875 -26.272 1.00 12.41 C ATOM 223 NH1 ARG A 14 -6.629 -18.605 -26.919 1.00 34.25 N ATOM 224 NH2 ARG A 14 -8.400 -18.465 -25.466 1.00 75.20 N ATOM 0 H ARG A 14 -4.286 -13.104 -27.137 1.00 11.15 H new ATOM 0 HA ARG A 14 -5.106 -14.665 -29.378 1.00 53.54 H new ATOM 0 HB2 ARG A 14 -6.608 -12.445 -27.943 1.00 42.30 H new ATOM 0 HB3 ARG A 14 -7.302 -13.749 -28.885 1.00 42.30 H new ATOM 0 HG2 ARG A 14 -5.731 -14.144 -26.311 1.00 40.44 H new ATOM 0 HG3 ARG A 14 -7.479 -14.069 -26.402 1.00 40.44 H new ATOM 0 HD2 ARG A 14 -6.932 -15.954 -28.335 1.00 21.12 H new ATOM 0 HD3 ARG A 14 -5.631 -16.252 -27.199 1.00 21.12 H new ATOM 0 HE ARG A 14 -8.256 -16.023 -25.917 1.00 0.21 H new ATOM 0 HH11 ARG A 14 -5.956 -18.154 -27.539 1.00 34.25 H new ATOM 0 HH12 ARG A 14 -6.611 -19.617 -26.797 1.00 34.25 H new ATOM 0 HH21 ARG A 14 -9.092 -17.906 -24.966 1.00 75.20 H new ATOM 0 HH22 ARG A 14 -8.380 -19.478 -25.346 1.00 75.20 H new ATOM 238 N THR A 15 -4.771 -11.404 -29.770 1.00 3.11 N ATOM 239 CA THR A 15 -4.665 -10.348 -30.768 1.00 44.53 C ATOM 240 C THR A 15 -3.219 -9.894 -30.937 1.00 52.14 C ATOM 241 O THR A 15 -2.943 -8.908 -31.620 1.00 74.42 O ATOM 242 CB THR A 15 -5.532 -9.131 -30.393 1.00 60.15 C ATOM 243 OG1 THR A 15 -5.278 -8.051 -31.299 1.00 14.13 O ATOM 244 CG2 THR A 15 -5.247 -8.682 -28.968 1.00 75.21 C ATOM 0 H THR A 15 -4.591 -11.099 -28.813 1.00 3.11 H new ATOM 0 HA THR A 15 -5.025 -10.765 -31.709 1.00 44.53 H new ATOM 0 HB THR A 15 -6.580 -9.424 -30.462 1.00 60.15 H new ATOM 0 HG1 THR A 15 -4.312 -7.965 -31.443 1.00 14.13 H new ATOM 0 HG21 THR A 15 -5.871 -7.822 -28.726 1.00 75.21 H new ATOM 0 HG22 THR A 15 -5.469 -9.497 -28.279 1.00 75.21 H new ATOM 0 HG23 THR A 15 -4.197 -8.406 -28.877 1.00 75.21 H new ATOM 252 N GLY A 16 -2.298 -10.620 -30.311 1.00 74.40 N ATOM 253 CA GLY A 16 -0.892 -10.277 -30.406 1.00 4.24 C ATOM 254 C GLY A 16 -0.615 -8.845 -29.991 1.00 34.21 C ATOM 255 O GLY A 16 -0.288 -8.001 -30.825 1.00 54.13 O ATOM 0 H GLY A 16 -2.501 -11.440 -29.739 1.00 74.40 H new ATOM 0 HA2 GLY A 16 -0.313 -10.953 -29.777 1.00 4.24 H new ATOM 0 HA3 GLY A 16 -0.553 -10.427 -31.431 1.00 4.24 H new ATOM 259 N LYS A 17 -0.748 -8.569 -28.698 1.00 74.20 N ATOM 260 CA LYS A 17 -0.511 -7.230 -28.173 1.00 15.13 C ATOM 261 C LYS A 17 -0.227 -7.275 -26.675 1.00 23.41 C ATOM 262 O LYS A 17 -1.059 -7.727 -25.888 1.00 12.33 O ATOM 263 CB LYS A 17 -1.720 -6.332 -28.446 1.00 0.53 C ATOM 264 CG LYS A 17 -2.866 -6.541 -27.472 1.00 32.35 C ATOM 265 CD LYS A 17 -4.136 -5.856 -27.949 1.00 21.43 C ATOM 266 CE LYS A 17 -4.052 -4.347 -27.780 1.00 72.12 C ATOM 267 NZ LYS A 17 -5.060 -3.639 -28.616 1.00 55.14 N ATOM 0 H LYS A 17 -1.019 -9.256 -27.994 1.00 74.20 H new ATOM 0 HA LYS A 17 0.362 -6.818 -28.679 1.00 15.13 H new ATOM 0 HB2 LYS A 17 -1.404 -5.290 -28.404 1.00 0.53 H new ATOM 0 HB3 LYS A 17 -2.077 -6.516 -29.459 1.00 0.53 H new ATOM 0 HG2 LYS A 17 -3.051 -7.608 -27.350 1.00 32.35 H new ATOM 0 HG3 LYS A 17 -2.588 -6.152 -26.493 1.00 32.35 H new ATOM 0 HD2 LYS A 17 -4.309 -6.097 -28.998 1.00 21.43 H new ATOM 0 HD3 LYS A 17 -4.989 -6.239 -27.390 1.00 21.43 H new ATOM 0 HE2 LYS A 17 -4.204 -4.090 -26.732 1.00 72.12 H new ATOM 0 HE3 LYS A 17 -3.052 -4.006 -28.050 1.00 72.12 H new ATOM 0 HZ1 LYS A 17 -4.971 -2.613 -28.473 1.00 55.14 H new ATOM 0 HZ2 LYS A 17 -4.899 -3.864 -29.619 1.00 55.14 H new ATOM 0 HZ3 LYS A 17 -6.015 -3.945 -28.341 1.00 55.14 H new ATOM 281 N CYS A 18 0.954 -6.804 -26.287 1.00 73.21 N ATOM 282 CA CYS A 18 1.348 -6.790 -24.884 1.00 4.13 C ATOM 283 C CYS A 18 2.058 -5.486 -24.532 1.00 2.24 C ATOM 284 O CYS A 18 2.474 -4.736 -25.415 1.00 33.31 O ATOM 285 CB CYS A 18 2.261 -7.979 -24.577 1.00 12.02 C ATOM 286 SG CYS A 18 1.796 -9.515 -25.439 1.00 11.02 S ATOM 0 H CYS A 18 1.655 -6.427 -26.925 1.00 73.21 H new ATOM 0 HA CYS A 18 0.445 -6.867 -24.278 1.00 4.13 H new ATOM 0 HB2 CYS A 18 3.284 -7.718 -24.849 1.00 12.02 H new ATOM 0 HB3 CYS A 18 2.253 -8.161 -23.502 1.00 12.02 H new ATOM 291 N GLN A 19 2.193 -5.223 -23.236 1.00 31.13 N ATOM 292 CA GLN A 19 2.852 -4.010 -22.767 1.00 51.32 C ATOM 293 C GLN A 19 2.842 -3.939 -21.244 1.00 5.33 C ATOM 294 O GLN A 19 2.015 -4.573 -20.588 1.00 44.32 O ATOM 295 CB GLN A 19 2.166 -2.774 -23.351 1.00 41.55 C ATOM 296 CG GLN A 19 2.096 -1.603 -22.384 1.00 52.35 C ATOM 297 CD GLN A 19 1.390 -0.399 -22.976 1.00 42.54 C ATOM 298 OE1 GLN A 19 0.628 -0.521 -23.935 1.00 53.34 O ATOM 299 NE2 GLN A 19 1.641 0.774 -22.406 1.00 41.34 N ATOM 0 H GLN A 19 1.855 -5.834 -22.492 1.00 31.13 H new ATOM 0 HA GLN A 19 3.888 -4.036 -23.104 1.00 51.32 H new ATOM 0 HB2 GLN A 19 2.700 -2.462 -24.248 1.00 41.55 H new ATOM 0 HB3 GLN A 19 1.155 -3.041 -23.659 1.00 41.55 H new ATOM 0 HG2 GLN A 19 1.576 -1.915 -21.478 1.00 52.35 H new ATOM 0 HG3 GLN A 19 3.106 -1.319 -22.090 1.00 52.35 H new ATOM 0 HE21 GLN A 19 2.280 0.829 -21.613 1.00 41.34 H new ATOM 0 HE22 GLN A 19 1.195 1.620 -22.762 1.00 41.34 H new ATOM 308 N ARG A 20 3.767 -3.164 -20.687 1.00 2.43 N ATOM 309 CA ARG A 20 3.866 -3.011 -19.240 1.00 61.21 C ATOM 310 C ARG A 20 3.609 -1.565 -18.827 1.00 0.00 C ATOM 311 O ARG A 20 4.207 -0.637 -19.372 1.00 1.11 O ATOM 312 CB ARG A 20 5.247 -3.454 -18.752 1.00 73.44 C ATOM 313 CG ARG A 20 6.049 -2.340 -18.100 1.00 33.43 C ATOM 314 CD ARG A 20 7.344 -2.864 -17.500 1.00 63.23 C ATOM 315 NE ARG A 20 8.484 -2.648 -18.387 1.00 5.31 N ATOM 316 CZ ARG A 20 9.724 -3.027 -18.096 1.00 50.40 C ATOM 317 NH1 ARG A 20 9.982 -3.638 -16.948 1.00 74.33 N ATOM 318 NH2 ARG A 20 10.709 -2.794 -18.954 1.00 72.24 N ATOM 0 H ARG A 20 4.459 -2.632 -21.216 1.00 2.43 H new ATOM 0 HA ARG A 20 3.106 -3.643 -18.781 1.00 61.21 H new ATOM 0 HB2 ARG A 20 5.127 -4.269 -18.038 1.00 73.44 H new ATOM 0 HB3 ARG A 20 5.811 -3.850 -19.596 1.00 73.44 H new ATOM 0 HG2 ARG A 20 6.274 -1.571 -18.839 1.00 33.43 H new ATOM 0 HG3 ARG A 20 5.451 -1.867 -17.321 1.00 33.43 H new ATOM 0 HD2 ARG A 20 7.528 -2.370 -16.546 1.00 63.23 H new ATOM 0 HD3 ARG A 20 7.243 -3.929 -17.293 1.00 63.23 H new ATOM 0 HE ARG A 20 8.319 -2.181 -19.279 1.00 5.31 H new ATOM 0 HH11 ARG A 20 9.228 -3.818 -16.285 1.00 74.33 H new ATOM 0 HH12 ARG A 20 10.935 -3.928 -16.727 1.00 74.33 H new ATOM 0 HH21 ARG A 20 10.515 -2.324 -19.838 1.00 72.24 H new ATOM 0 HH22 ARG A 20 11.660 -3.085 -18.730 1.00 72.24 H new ATOM 332 N PHE A 21 2.715 -1.381 -17.861 1.00 42.00 N ATOM 333 CA PHE A 21 2.377 -0.048 -17.376 1.00 5.04 C ATOM 334 C PHE A 21 3.231 0.323 -16.166 1.00 70.14 C ATOM 335 O PHE A 21 2.708 0.689 -15.115 1.00 1.43 O ATOM 336 CB PHE A 21 0.894 0.023 -17.008 1.00 51.42 C ATOM 337 CG PHE A 21 -0.024 -0.243 -18.167 1.00 11.03 C ATOM 338 CD1 PHE A 21 -1.198 0.478 -18.318 1.00 24.01 C ATOM 339 CD2 PHE A 21 0.286 -1.215 -19.104 1.00 42.23 C ATOM 340 CE1 PHE A 21 -2.044 0.236 -19.383 1.00 75.41 C ATOM 341 CE2 PHE A 21 -0.556 -1.461 -20.172 1.00 35.33 C ATOM 342 CZ PHE A 21 -1.724 -0.736 -20.311 1.00 22.14 C ATOM 0 H PHE A 21 2.212 -2.138 -17.399 1.00 42.00 H new ATOM 0 HA PHE A 21 2.581 0.665 -18.175 1.00 5.04 H new ATOM 0 HB2 PHE A 21 0.689 -0.700 -16.219 1.00 51.42 H new ATOM 0 HB3 PHE A 21 0.676 1.010 -16.601 1.00 51.42 H new ATOM 0 HD1 PHE A 21 -1.454 1.238 -17.595 1.00 24.01 H new ATOM 0 HD2 PHE A 21 1.196 -1.787 -18.999 1.00 42.23 H new ATOM 0 HE1 PHE A 21 -2.955 0.806 -19.490 1.00 75.41 H new ATOM 0 HE2 PHE A 21 -0.301 -2.219 -20.897 1.00 35.33 H new ATOM 0 HZ PHE A 21 -2.385 -0.929 -21.143 1.00 22.14 H new TER 352 PHE A 21