USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 210 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 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -8.28! C(o=-8.3!,f=-8.5!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -13.987 -24.932 0.595 1.00 0.00 N ATOM 2 CA GLY A 1 -15.361 -24.475 0.697 1.00 0.00 C ATOM 3 C GLY A 1 -15.463 -22.968 0.828 1.00 0.00 C ATOM 4 O GLY A 1 -15.712 -22.268 -0.153 1.00 0.00 O ATOM 0 H1 GLY A 1 -13.971 -25.968 0.507 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.541 -24.507 -0.243 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.463 -24.649 1.447 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.914 -24.798 -0.185 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.834 -24.944 1.560 1.00 0.00 H new ATOM 8 N TYR A 2 -15.271 -22.468 2.045 1.00 0.00 N ATOM 9 CA TYR A 2 -15.344 -21.034 2.304 1.00 0.00 C ATOM 10 C TYR A 2 -14.117 -20.318 1.748 1.00 0.00 C ATOM 11 O TYR A 2 -13.004 -20.496 2.243 1.00 0.00 O ATOM 12 CB TYR A 2 -15.467 -20.770 3.805 1.00 0.00 C ATOM 13 CG TYR A 2 -16.891 -20.567 4.269 1.00 0.00 C ATOM 14 CD1 TYR A 2 -17.725 -21.652 4.513 1.00 0.00 C ATOM 15 CD2 TYR A 2 -17.402 -19.290 4.463 1.00 0.00 C ATOM 16 CE1 TYR A 2 -19.026 -21.469 4.937 1.00 0.00 C ATOM 17 CE2 TYR A 2 -18.704 -19.099 4.888 1.00 0.00 C ATOM 18 CZ TYR A 2 -19.512 -20.191 5.122 1.00 0.00 C ATOM 19 OH TYR A 2 -20.807 -20.006 5.546 1.00 0.00 O ATOM 0 H TYR A 2 -15.064 -23.035 2.867 1.00 0.00 H new ATOM 0 HA TYR A 2 -16.229 -20.644 1.801 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -15.032 -21.608 4.350 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -14.881 -19.886 4.059 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -17.349 -22.654 4.369 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -16.772 -18.432 4.279 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -19.661 -22.323 5.123 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -19.086 -18.100 5.036 1.00 0.00 H new ATOM 0 HH TYR A 2 -20.991 -19.047 5.627 1.00 0.00 H new ATOM 29 N ILE A 3 -14.330 -19.509 0.715 1.00 0.00 N ATOM 30 CA ILE A 3 -13.251 -18.767 0.090 1.00 0.00 C ATOM 31 C ILE A 3 -13.081 -17.389 0.731 1.00 0.00 C ATOM 32 O ILE A 3 -13.886 -16.488 0.498 1.00 0.00 O ATOM 33 CB ILE A 3 -13.490 -18.589 -1.423 1.00 0.00 C ATOM 34 CG1 ILE A 3 -13.872 -19.930 -2.063 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.250 -18.002 -2.083 1.00 0.00 C ATOM 36 CD1 ILE A 3 -13.709 -19.962 -3.571 1.00 0.00 C ATOM 0 H ILE A 3 -15.246 -19.353 0.294 1.00 0.00 H new ATOM 0 HA ILE A 3 -12.342 -19.350 0.241 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.317 -17.895 -1.573 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.259 -20.718 -1.625 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.909 -20.157 -1.815 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -12.429 -17.880 -3.151 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -12.027 -17.032 -1.640 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -11.405 -18.673 -1.931 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.999 -20.943 -3.948 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -14.343 -19.198 -4.022 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.668 -19.768 -3.829 1.00 0.00 H new ATOM 48 N PRO A 4 -12.029 -17.204 1.549 1.00 0.00 N ATOM 49 CA PRO A 4 -11.768 -15.923 2.217 1.00 0.00 C ATOM 50 C PRO A 4 -11.327 -14.838 1.240 1.00 0.00 C ATOM 51 O PRO A 4 -10.278 -14.949 0.606 1.00 0.00 O ATOM 52 CB PRO A 4 -10.640 -16.255 3.195 1.00 0.00 C ATOM 53 CG PRO A 4 -9.946 -17.425 2.589 1.00 0.00 C ATOM 54 CD PRO A 4 -11.015 -18.219 1.889 1.00 0.00 C ATOM 0 HA PRO A 4 -12.662 -15.525 2.697 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -9.961 -15.411 3.317 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -11.031 -16.495 4.184 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -9.176 -17.103 1.888 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -9.451 -18.024 3.353 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.629 -18.715 0.998 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -11.425 -18.996 2.534 1.00 0.00 H new ATOM 62 N GLU A 5 -12.139 -13.793 1.120 1.00 0.00 N ATOM 63 CA GLU A 5 -11.845 -12.693 0.223 1.00 0.00 C ATOM 64 C GLU A 5 -10.715 -11.823 0.765 1.00 0.00 C ATOM 65 O GLU A 5 -10.596 -11.623 1.974 1.00 0.00 O ATOM 66 CB GLU A 5 -13.096 -11.840 0.000 1.00 0.00 C ATOM 67 CG GLU A 5 -14.183 -12.551 -0.787 1.00 0.00 C ATOM 68 CD GLU A 5 -15.548 -11.917 -0.597 1.00 0.00 C ATOM 69 OE1 GLU A 5 -15.802 -10.860 -1.212 1.00 0.00 O ATOM 70 OE2 GLU A 5 -16.362 -12.478 0.166 1.00 0.00 O ATOM 0 H GLU A 5 -13.011 -13.689 1.639 1.00 0.00 H new ATOM 0 HA GLU A 5 -11.524 -13.117 -0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -13.497 -11.538 0.967 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -12.815 -10.928 -0.527 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.926 -12.541 -1.846 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -14.225 -13.596 -0.479 1.00 0.00 H new ATOM 77 N ALA A 6 -9.888 -11.306 -0.139 1.00 0.00 N ATOM 78 CA ALA A 6 -8.769 -10.455 0.246 1.00 0.00 C ATOM 79 C ALA A 6 -9.264 -9.111 0.777 1.00 0.00 C ATOM 80 O ALA A 6 -9.922 -8.358 0.059 1.00 0.00 O ATOM 81 CB ALA A 6 -7.836 -10.244 -0.936 1.00 0.00 C ATOM 0 H ALA A 6 -9.973 -11.462 -1.143 1.00 0.00 H new ATOM 0 HA ALA A 6 -8.219 -10.955 1.044 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.005 -9.607 -0.634 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.451 -11.207 -1.272 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -8.382 -9.767 -1.750 1.00 0.00 H new ATOM 87 N PRO A 7 -8.961 -8.789 2.049 1.00 0.00 N ATOM 88 CA PRO A 7 -9.387 -7.534 2.666 1.00 0.00 C ATOM 89 C PRO A 7 -8.474 -6.364 2.314 1.00 0.00 C ATOM 90 O PRO A 7 -7.249 -6.487 2.342 1.00 0.00 O ATOM 91 CB PRO A 7 -9.302 -7.847 4.157 1.00 0.00 C ATOM 92 CG PRO A 7 -8.182 -8.825 4.266 1.00 0.00 C ATOM 93 CD PRO A 7 -8.189 -9.627 2.989 1.00 0.00 C ATOM 0 HA PRO A 7 -10.375 -7.224 2.327 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.103 -6.948 4.741 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.236 -8.269 4.529 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.230 -8.311 4.396 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.316 -9.473 5.132 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.178 -9.808 2.625 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.656 -10.602 3.132 1.00 0.00 H new ATOM 101 N ARG A 8 -9.079 -5.223 1.995 1.00 0.00 N ATOM 102 CA ARG A 8 -8.342 -4.031 1.655 1.00 0.00 C ATOM 103 C ARG A 8 -8.682 -2.920 2.608 1.00 0.00 C ATOM 104 O ARG A 8 -9.744 -2.908 3.232 1.00 0.00 O ATOM 105 CB ARG A 8 -8.642 -3.592 0.237 1.00 0.00 C ATOM 106 CG ARG A 8 -7.709 -2.519 -0.299 1.00 0.00 C ATOM 107 CD ARG A 8 -6.247 -2.923 -0.180 1.00 0.00 C ATOM 108 NE ARG A 8 -5.920 -4.058 -1.043 1.00 0.00 N ATOM 109 CZ ARG A 8 -4.954 -4.046 -1.963 1.00 0.00 C ATOM 110 NH1 ARG A 8 -4.210 -2.963 -2.152 1.00 0.00 N ATOM 111 NH2 ARG A 8 -4.733 -5.126 -2.699 1.00 0.00 N ATOM 0 H ARG A 8 -10.092 -5.109 1.968 1.00 0.00 H new ATOM 0 HA ARG A 8 -7.279 -4.261 1.730 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -8.590 -4.462 -0.418 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -9.666 -3.221 0.194 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.946 -2.321 -1.344 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.874 -1.590 0.247 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -5.614 -2.075 -0.441 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.025 -3.179 0.856 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.465 -4.913 -0.934 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.374 -2.127 -1.591 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.474 -2.967 -2.859 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.301 -5.962 -2.561 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.995 -5.121 -3.403 1.00 0.00 H new ATOM 125 N ASP A 9 -7.766 -1.996 2.720 1.00 0.00 N ATOM 126 CA ASP A 9 -7.940 -0.874 3.601 1.00 0.00 C ATOM 127 C ASP A 9 -7.280 0.402 3.085 1.00 0.00 C ATOM 128 O ASP A 9 -7.113 1.366 3.833 1.00 0.00 O ATOM 129 CB ASP A 9 -7.434 -1.251 4.983 1.00 0.00 C ATOM 130 CG ASP A 9 -8.037 -0.398 6.083 1.00 0.00 C ATOM 131 OD1 ASP A 9 -8.567 0.689 5.768 1.00 0.00 O ATOM 132 OD2 ASP A 9 -7.979 -0.816 7.259 1.00 0.00 O ATOM 0 H ASP A 9 -6.884 -1.999 2.207 1.00 0.00 H new ATOM 0 HA ASP A 9 -9.004 -0.642 3.651 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -7.663 -2.299 5.175 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.349 -1.153 5.007 1.00 0.00 H new ATOM 137 N GLY A 10 -6.892 0.403 1.816 1.00 0.00 N ATOM 138 CA GLY A 10 -6.241 1.570 1.242 1.00 0.00 C ATOM 139 C GLY A 10 -4.916 1.876 1.900 1.00 0.00 C ATOM 140 O GLY A 10 -4.329 2.940 1.700 1.00 0.00 O ATOM 0 H GLY A 10 -7.015 -0.380 1.174 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.084 1.407 0.176 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.899 2.433 1.339 1.00 0.00 H new ATOM 144 N GLN A 11 -4.465 0.933 2.692 1.00 0.00 N ATOM 145 CA GLN A 11 -3.210 1.051 3.423 1.00 0.00 C ATOM 146 C GLN A 11 -2.013 0.705 2.542 1.00 0.00 C ATOM 147 O GLN A 11 -2.025 -0.296 1.826 1.00 0.00 O ATOM 148 CB GLN A 11 -3.237 0.128 4.644 1.00 0.00 C ATOM 149 CG GLN A 11 -4.144 0.626 5.759 1.00 0.00 C ATOM 150 CD GLN A 11 -3.451 0.656 7.108 1.00 0.00 C ATOM 151 OE1 GLN A 11 -3.287 -0.375 7.759 1.00 0.00 O ATOM 152 NE2 GLN A 11 -3.040 1.846 7.535 1.00 0.00 N ATOM 0 H GLN A 11 -4.956 0.054 2.854 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.102 2.087 3.743 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.567 -0.863 4.333 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.224 0.020 5.031 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -4.497 1.628 5.514 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -5.023 -0.016 5.821 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.197 2.675 6.962 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.568 1.930 8.435 1.00 0.00 H new ATOM 161 N ALA A 12 -0.971 1.533 2.614 1.00 0.00 N ATOM 162 CA ALA A 12 0.244 1.298 1.833 1.00 0.00 C ATOM 163 C ALA A 12 1.438 1.169 2.766 1.00 0.00 C ATOM 164 O ALA A 12 1.815 2.111 3.457 1.00 0.00 O ATOM 165 CB ALA A 12 0.470 2.386 0.787 1.00 0.00 C ATOM 0 H ALA A 12 -0.943 2.367 3.201 1.00 0.00 H new ATOM 0 HA ALA A 12 0.122 0.363 1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.382 2.172 0.231 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -0.376 2.412 0.100 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.565 3.352 1.282 1.00 0.00 H new ATOM 171 N TYR A 13 2.007 -0.026 2.789 1.00 0.00 N ATOM 172 CA TYR A 13 3.128 -0.333 3.648 1.00 0.00 C ATOM 173 C TYR A 13 4.452 0.190 3.127 1.00 0.00 C ATOM 174 O TYR A 13 4.825 -0.035 1.976 1.00 0.00 O ATOM 175 CB TYR A 13 3.265 -1.851 3.807 1.00 0.00 C ATOM 176 CG TYR A 13 1.957 -2.604 3.726 1.00 0.00 C ATOM 177 CD1 TYR A 13 0.983 -2.445 4.694 1.00 0.00 C ATOM 178 CD2 TYR A 13 1.692 -3.453 2.660 1.00 0.00 C ATOM 179 CE1 TYR A 13 -0.229 -3.111 4.609 1.00 0.00 C ATOM 180 CE2 TYR A 13 0.489 -4.128 2.566 1.00 0.00 C ATOM 181 CZ TYR A 13 -0.468 -3.952 3.542 1.00 0.00 C ATOM 182 OH TYR A 13 -1.669 -4.617 3.449 1.00 0.00 O ATOM 0 H TYR A 13 1.700 -0.808 2.210 1.00 0.00 H new ATOM 0 HA TYR A 13 2.915 0.160 4.597 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.936 -2.227 3.034 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.734 -2.063 4.768 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.170 -1.790 5.532 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.438 -3.589 1.891 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.981 -2.973 5.372 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.300 -4.789 1.733 1.00 0.00 H new ATOM 0 HH TYR A 13 -1.676 -5.167 2.638 1.00 0.00 H new ATOM 192 N VAL A 14 5.202 0.785 4.037 1.00 0.00 N ATOM 193 CA VAL A 14 6.539 1.230 3.764 1.00 0.00 C ATOM 194 C VAL A 14 7.402 0.523 4.768 1.00 0.00 C ATOM 195 O VAL A 14 6.915 0.102 5.817 1.00 0.00 O ATOM 196 CB VAL A 14 6.784 2.732 3.934 1.00 0.00 C ATOM 197 CG1 VAL A 14 7.674 3.253 2.815 1.00 0.00 C ATOM 198 CG2 VAL A 14 5.491 3.540 4.010 1.00 0.00 C ATOM 0 H VAL A 14 4.890 0.970 4.990 1.00 0.00 H new ATOM 0 HA VAL A 14 6.751 1.014 2.717 1.00 0.00 H new ATOM 0 HB VAL A 14 7.291 2.863 4.890 1.00 0.00 H new ATOM 0 HG11 VAL A 14 7.839 4.322 2.949 1.00 0.00 H new ATOM 0 HG12 VAL A 14 8.631 2.732 2.839 1.00 0.00 H new ATOM 0 HG13 VAL A 14 7.190 3.079 1.854 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.729 4.597 4.130 1.00 0.00 H new ATOM 0 HG22 VAL A 14 4.919 3.399 3.093 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.900 3.202 4.861 1.00 0.00 H new ATOM 208 N ARG A 15 8.660 0.389 4.474 1.00 0.00 N ATOM 209 CA ARG A 15 9.536 -0.276 5.390 1.00 0.00 C ATOM 210 C ARG A 15 10.322 0.720 6.203 1.00 0.00 C ATOM 211 O ARG A 15 11.362 1.229 5.782 1.00 0.00 O ATOM 212 CB ARG A 15 10.448 -1.228 4.667 1.00 0.00 C ATOM 213 CG ARG A 15 10.296 -2.639 5.172 1.00 0.00 C ATOM 214 CD ARG A 15 11.526 -3.484 4.878 1.00 0.00 C ATOM 215 NE ARG A 15 11.523 -4.737 5.629 1.00 0.00 N ATOM 216 CZ ARG A 15 12.264 -5.795 5.311 1.00 0.00 C ATOM 217 NH1 ARG A 15 13.068 -5.760 4.255 1.00 0.00 N ATOM 218 NH2 ARG A 15 12.203 -6.894 6.052 1.00 0.00 N ATOM 0 H ARG A 15 9.099 0.727 3.618 1.00 0.00 H new ATOM 0 HA ARG A 15 8.925 -0.859 6.079 1.00 0.00 H new ATOM 0 HB2 ARG A 15 10.232 -1.199 3.599 1.00 0.00 H new ATOM 0 HB3 ARG A 15 11.482 -0.907 4.792 1.00 0.00 H new ATOM 0 HG2 ARG A 15 10.116 -2.622 6.247 1.00 0.00 H new ATOM 0 HG3 ARG A 15 9.422 -3.098 4.710 1.00 0.00 H new ATOM 0 HD2 ARG A 15 11.570 -3.701 3.811 1.00 0.00 H new ATOM 0 HD3 ARG A 15 12.423 -2.916 5.124 1.00 0.00 H new ATOM 0 HE ARG A 15 10.916 -4.805 6.446 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.120 -4.918 3.682 1.00 0.00 H new ATOM 0 HH12 ARG A 15 13.633 -6.575 4.017 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.588 -6.927 6.865 1.00 0.00 H new ATOM 0 HH22 ARG A 15 12.771 -7.705 5.808 1.00 0.00 H new ATOM 232 N LYS A 16 9.801 0.981 7.378 1.00 0.00 N ATOM 233 CA LYS A 16 10.420 1.914 8.306 1.00 0.00 C ATOM 234 C LYS A 16 10.986 1.207 9.518 1.00 0.00 C ATOM 235 O LYS A 16 10.361 0.314 10.092 1.00 0.00 O ATOM 236 CB LYS A 16 9.447 2.999 8.740 1.00 0.00 C ATOM 237 CG LYS A 16 8.626 3.543 7.595 1.00 0.00 C ATOM 238 CD LYS A 16 9.510 4.132 6.508 1.00 0.00 C ATOM 239 CE LYS A 16 9.224 5.610 6.288 1.00 0.00 C ATOM 240 NZ LYS A 16 10.475 6.409 6.166 1.00 0.00 N ATOM 0 H LYS A 16 8.939 0.558 7.723 1.00 0.00 H new ATOM 0 HA LYS A 16 11.245 2.385 7.771 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.778 2.597 9.501 1.00 0.00 H new ATOM 0 HB3 LYS A 16 10.003 3.815 9.202 1.00 0.00 H new ATOM 0 HG2 LYS A 16 8.012 2.746 7.175 1.00 0.00 H new ATOM 0 HG3 LYS A 16 7.944 4.308 7.966 1.00 0.00 H new ATOM 0 HD2 LYS A 16 10.557 4.001 6.780 1.00 0.00 H new ATOM 0 HD3 LYS A 16 9.352 3.588 5.577 1.00 0.00 H new ATOM 0 HE2 LYS A 16 8.626 5.733 5.385 1.00 0.00 H new ATOM 0 HE3 LYS A 16 8.630 5.992 7.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 10.235 7.410 6.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 11.034 6.313 7.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 11.031 6.063 5.358 1.00 0.00 H new ATOM 254 N ASP A 17 12.180 1.616 9.889 1.00 0.00 N ATOM 255 CA ASP A 17 12.874 1.038 11.031 1.00 0.00 C ATOM 256 C ASP A 17 12.973 -0.473 10.874 1.00 0.00 C ATOM 257 O ASP A 17 13.025 -1.216 11.855 1.00 0.00 O ATOM 258 CB ASP A 17 12.130 1.390 12.312 1.00 0.00 C ATOM 259 CG ASP A 17 12.811 0.855 13.556 1.00 0.00 C ATOM 260 OD1 ASP A 17 14.008 0.506 13.477 1.00 0.00 O ATOM 261 OD2 ASP A 17 12.147 0.783 14.612 1.00 0.00 O ATOM 0 H ASP A 17 12.699 2.354 9.414 1.00 0.00 H new ATOM 0 HA ASP A 17 13.883 1.446 11.083 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.043 2.474 12.389 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.117 0.992 12.259 1.00 0.00 H new ATOM 266 N GLY A 18 12.992 -0.915 9.625 1.00 0.00 N ATOM 267 CA GLY A 18 13.079 -2.330 9.338 1.00 0.00 C ATOM 268 C GLY A 18 11.729 -3.030 9.382 1.00 0.00 C ATOM 269 O GLY A 18 11.647 -4.234 9.139 1.00 0.00 O ATOM 0 H GLY A 18 12.948 -0.314 8.802 1.00 0.00 H new ATOM 0 HA2 GLY A 18 13.522 -2.468 8.352 1.00 0.00 H new ATOM 0 HA3 GLY A 18 13.750 -2.800 10.057 1.00 0.00 H new ATOM 273 N GLU A 19 10.666 -2.285 9.694 1.00 0.00 N ATOM 274 CA GLU A 19 9.345 -2.840 9.768 1.00 0.00 C ATOM 275 C GLU A 19 8.420 -2.171 8.777 1.00 0.00 C ATOM 276 O GLU A 19 8.688 -1.074 8.291 1.00 0.00 O ATOM 277 CB GLU A 19 8.788 -2.695 11.177 1.00 0.00 C ATOM 278 CG GLU A 19 9.664 -3.361 12.205 1.00 0.00 C ATOM 279 CD GLU A 19 8.941 -3.636 13.508 1.00 0.00 C ATOM 280 OE1 GLU A 19 8.562 -2.664 14.194 1.00 0.00 O ATOM 281 OE2 GLU A 19 8.755 -4.825 13.844 1.00 0.00 O ATOM 0 H GLU A 19 10.713 -1.287 9.899 1.00 0.00 H new ATOM 0 HA GLU A 19 9.410 -3.899 9.518 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.686 -1.637 11.419 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.789 -3.129 11.218 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.041 -4.300 11.800 1.00 0.00 H new ATOM 0 HG3 GLU A 19 10.529 -2.728 12.402 1.00 0.00 H new ATOM 288 N TRP A 20 7.335 -2.847 8.488 1.00 0.00 N ATOM 289 CA TRP A 20 6.352 -2.348 7.557 1.00 0.00 C ATOM 290 C TRP A 20 5.369 -1.412 8.258 1.00 0.00 C ATOM 291 O TRP A 20 4.801 -1.760 9.293 1.00 0.00 O ATOM 292 CB TRP A 20 5.555 -3.510 6.954 1.00 0.00 C ATOM 293 CG TRP A 20 6.349 -4.363 6.023 1.00 0.00 C ATOM 294 CD1 TRP A 20 6.687 -5.678 6.178 1.00 0.00 C ATOM 295 CD2 TRP A 20 6.902 -3.949 4.785 1.00 0.00 C ATOM 296 NE1 TRP A 20 7.421 -6.102 5.095 1.00 0.00 N ATOM 297 CE2 TRP A 20 7.566 -5.054 4.225 1.00 0.00 C ATOM 298 CE3 TRP A 20 6.893 -2.744 4.102 1.00 0.00 C ATOM 299 CZ2 TRP A 20 8.219 -4.978 2.998 1.00 0.00 C ATOM 300 CZ3 TRP A 20 7.535 -2.665 2.892 1.00 0.00 C ATOM 301 CH2 TRP A 20 8.193 -3.775 2.344 1.00 0.00 C ATOM 0 H TRP A 20 7.109 -3.757 8.890 1.00 0.00 H new ATOM 0 HA TRP A 20 6.883 -1.807 6.774 1.00 0.00 H new ATOM 0 HB2 TRP A 20 5.169 -4.132 7.762 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.693 -3.109 6.420 1.00 0.00 H new ATOM 0 HD1 TRP A 20 6.418 -6.292 7.024 1.00 0.00 H new ATOM 0 HE1 TRP A 20 7.795 -7.041 4.962 1.00 0.00 H new ATOM 0 HE3 TRP A 20 6.390 -1.882 4.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 8.726 -5.834 2.578 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 7.533 -1.730 2.351 1.00 0.00 H new ATOM 0 HH2 TRP A 20 8.688 -3.680 1.389 1.00 0.00 H new ATOM 312 N VAL A 21 5.119 -0.258 7.659 1.00 0.00 N ATOM 313 CA VAL A 21 4.149 0.681 8.196 1.00 0.00 C ATOM 314 C VAL A 21 3.235 1.108 7.072 1.00 0.00 C ATOM 315 O VAL A 21 3.693 1.458 5.986 1.00 0.00 O ATOM 316 CB VAL A 21 4.750 1.936 8.862 1.00 0.00 C ATOM 317 CG1 VAL A 21 4.281 2.046 10.305 1.00 0.00 C ATOM 318 CG2 VAL A 21 6.270 1.961 8.792 1.00 0.00 C ATOM 0 H VAL A 21 5.575 0.050 6.800 1.00 0.00 H new ATOM 0 HA VAL A 21 3.621 0.156 8.992 1.00 0.00 H new ATOM 0 HB VAL A 21 4.392 2.799 8.301 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.714 2.936 10.761 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.194 2.117 10.330 1.00 0.00 H new ATOM 0 HG13 VAL A 21 4.599 1.163 10.859 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.642 2.865 9.275 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.672 1.086 9.302 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.586 1.951 7.749 1.00 0.00 H new ATOM 328 N LEU A 22 1.947 1.045 7.322 1.00 0.00 N ATOM 329 CA LEU A 22 0.975 1.383 6.315 1.00 0.00 C ATOM 330 C LEU A 22 0.594 2.838 6.373 1.00 0.00 C ATOM 331 O LEU A 22 0.215 3.381 7.411 1.00 0.00 O ATOM 332 CB LEU A 22 -0.260 0.488 6.381 1.00 0.00 C ATOM 333 CG LEU A 22 -0.360 -0.413 7.602 1.00 0.00 C ATOM 334 CD1 LEU A 22 0.917 -1.221 7.751 1.00 0.00 C ATOM 335 CD2 LEU A 22 -0.628 0.437 8.830 1.00 0.00 C ATOM 0 H LEU A 22 1.550 0.762 8.218 1.00 0.00 H new ATOM 0 HA LEU A 22 1.452 1.203 5.352 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.147 1.121 6.347 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.280 -0.138 5.489 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.186 -1.115 7.484 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.840 -1.865 8.627 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.065 -1.834 6.862 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.764 -0.545 7.871 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.701 -0.205 9.708 1.00 0.00 H new ATOM 0 HD22 LEU A 22 0.188 1.147 8.966 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.564 0.980 8.699 1.00 0.00 H new ATOM 347 N LEU A 23 0.713 3.442 5.224 1.00 0.00 N ATOM 348 CA LEU A 23 0.405 4.855 5.038 1.00 0.00 C ATOM 349 C LEU A 23 -1.093 5.113 5.176 1.00 0.00 C ATOM 350 O LEU A 23 -1.866 4.203 5.476 1.00 0.00 O ATOM 351 CB LEU A 23 0.886 5.320 3.662 1.00 0.00 C ATOM 352 CG LEU A 23 2.403 5.338 3.479 1.00 0.00 C ATOM 353 CD1 LEU A 23 2.770 5.817 2.082 1.00 0.00 C ATOM 354 CD2 LEU A 23 3.056 6.219 4.535 1.00 0.00 C ATOM 0 H LEU A 23 1.029 2.974 4.375 1.00 0.00 H new ATOM 0 HA LEU A 23 0.924 5.419 5.813 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.452 4.669 2.903 1.00 0.00 H new ATOM 0 HB3 LEU A 23 0.501 6.323 3.480 1.00 0.00 H new ATOM 0 HG LEU A 23 2.775 4.321 3.600 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.854 5.822 1.972 1.00 0.00 H new ATOM 0 HD12 LEU A 23 2.334 5.147 1.341 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.385 6.825 1.930 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.136 6.221 4.390 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.676 7.237 4.445 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.824 5.831 5.527 1.00 0.00 H new ATOM 366 N SER A 24 -1.497 6.363 4.955 1.00 0.00 N ATOM 367 CA SER A 24 -2.901 6.743 5.054 1.00 0.00 C ATOM 368 C SER A 24 -3.688 6.250 3.844 1.00 0.00 C ATOM 369 O SER A 24 -3.175 5.484 3.028 1.00 0.00 O ATOM 370 CB SER A 24 -3.028 8.263 5.176 1.00 0.00 C ATOM 371 OG SER A 24 -2.214 8.760 6.225 1.00 0.00 O ATOM 0 H SER A 24 -0.870 7.128 4.706 1.00 0.00 H new ATOM 0 HA SER A 24 -3.317 6.275 5.946 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.740 8.732 4.235 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.068 8.531 5.361 1.00 0.00 H new ATOM 0 HG SER A 24 -2.311 9.734 6.281 1.00 0.00 H new ATOM 377 N THR A 25 -4.938 6.692 3.735 1.00 0.00 N ATOM 378 CA THR A 25 -5.796 6.294 2.625 1.00 0.00 C ATOM 379 C THR A 25 -5.580 7.192 1.409 1.00 0.00 C ATOM 380 O THR A 25 -5.014 6.763 0.403 1.00 0.00 O ATOM 381 CB THR A 25 -7.267 6.327 3.049 1.00 0.00 C ATOM 382 OG1 THR A 25 -7.399 6.013 4.424 1.00 0.00 O ATOM 383 CG2 THR A 25 -8.135 5.361 2.273 1.00 0.00 C ATOM 0 H THR A 25 -5.378 7.326 4.402 1.00 0.00 H new ATOM 0 HA THR A 25 -5.529 5.275 2.346 1.00 0.00 H new ATOM 0 HB THR A 25 -7.605 7.342 2.841 1.00 0.00 H new ATOM 0 HG1 THR A 25 -8.346 6.041 4.677 1.00 0.00 H new ATOM 0 HG21 THR A 25 -9.165 5.435 2.623 1.00 0.00 H new ATOM 0 HG22 THR A 25 -8.094 5.607 1.212 1.00 0.00 H new ATOM 0 HG23 THR A 25 -7.773 4.344 2.424 1.00 0.00 H new ATOM 391 N PHE A 26 -6.040 8.439 1.500 1.00 0.00 N ATOM 392 CA PHE A 26 -5.897 9.385 0.399 1.00 0.00 C ATOM 393 C PHE A 26 -4.556 10.116 0.467 1.00 0.00 C ATOM 394 O PHE A 26 -3.611 9.757 -0.236 1.00 0.00 O ATOM 395 CB PHE A 26 -7.056 10.387 0.403 1.00 0.00 C ATOM 396 CG PHE A 26 -7.558 10.729 -0.970 1.00 0.00 C ATOM 397 CD1 PHE A 26 -6.726 11.341 -1.894 1.00 0.00 C ATOM 398 CD2 PHE A 26 -8.864 10.442 -1.336 1.00 0.00 C ATOM 399 CE1 PHE A 26 -7.187 11.659 -3.158 1.00 0.00 C ATOM 400 CE2 PHE A 26 -9.330 10.759 -2.598 1.00 0.00 C ATOM 401 CZ PHE A 26 -8.491 11.368 -3.510 1.00 0.00 C ATOM 0 H PHE A 26 -6.513 8.815 2.322 1.00 0.00 H new ATOM 0 HA PHE A 26 -5.923 8.822 -0.534 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -7.878 9.977 0.990 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -6.734 11.301 0.901 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -5.706 11.572 -1.624 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -9.525 9.965 -0.627 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -6.528 12.134 -3.870 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -10.350 10.531 -2.871 1.00 0.00 H new ATOM 0 HZ PHE A 26 -8.853 11.616 -4.497 1.00 0.00 H new ATOM 411 N LEU A 27 -4.475 11.142 1.310 1.00 0.00 N ATOM 412 CA LEU A 27 -3.249 11.914 1.457 1.00 0.00 C ATOM 413 C LEU A 27 -2.579 11.633 2.798 1.00 0.00 C ATOM 414 O LEU A 27 -3.228 11.005 3.662 1.00 0.00 O ATOM 415 CB LEU A 27 -3.550 13.408 1.319 1.00 0.00 C ATOM 416 CG LEU A 27 -4.296 14.034 2.502 1.00 0.00 C ATOM 417 CD1 LEU A 27 -3.711 15.396 2.851 1.00 0.00 C ATOM 418 CD2 LEU A 27 -5.783 14.145 2.198 1.00 0.00 C ATOM 419 OXT LEU A 27 -1.412 12.041 2.973 1.00 0.00 O ATOM 0 H LEU A 27 -5.245 11.456 1.901 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.561 11.613 0.667 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.609 13.941 1.180 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -4.140 13.562 0.415 1.00 0.00 H new ATOM 0 HG LEU A 27 -4.172 13.383 3.367 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -4.256 15.821 3.694 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.660 15.283 3.119 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -3.797 16.060 1.991 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -6.296 14.592 3.050 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -5.929 14.771 1.318 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -6.191 13.152 2.009 1.00 0.00 H new TER 430 LEU A 27