USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 367 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 21 LYS NZ :NH3+ 163:sc= -0.0092 (180deg=-0.33) USER MOD Single : A 25 THR OG1 : rot 70:sc= 0.787 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.00069) USER MOD Single : A 30 LYS NZ :NH3+ 159:sc= -0.2 (180deg=-0.944) USER MOD Single : A 34 LYS NZ :NH3+ -166:sc= -0.01 (180deg=-0.193) USER MOD Single : A 43 LYS NZ :NH3+ -148:sc= -8.76! (180deg=-10.1!) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.325 USER MOD Single : A 48 ASN : amide:sc= -15.9! C(o=-16!,f=-18!) USER MOD Single : A 49 ASN :FLIP amide:sc= -1.39 F(o=-12!,f=-1.4) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 THR OG1 : rot -80:sc= 1.03 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot 120:sc= 0.926 USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 ASN : amide:sc= -0.137 X(o=-0.14,f=-0.31) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 21 0.216 20.056 -6.197 1.00 0.00 N ATOM 2 CA LYS A 21 -0.288 18.666 -5.970 1.00 0.00 C ATOM 3 C LYS A 21 -0.586 18.082 -7.337 1.00 0.00 C ATOM 4 O LYS A 21 -0.467 16.903 -7.588 1.00 0.00 O ATOM 5 CB LYS A 21 -1.571 18.692 -5.095 1.00 0.00 C ATOM 6 CG LYS A 21 -1.274 18.199 -3.659 1.00 0.00 C ATOM 7 CD LYS A 21 -1.460 16.679 -3.574 1.00 0.00 C ATOM 8 CE LYS A 21 -0.833 16.155 -2.281 1.00 0.00 C ATOM 9 NZ LYS A 21 -1.409 16.885 -1.116 1.00 0.00 N ATOM 0 HA LYS A 21 0.450 18.062 -5.442 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.971 19.705 -5.060 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.337 18.063 -5.548 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.255 18.465 -3.379 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -1.939 18.695 -2.951 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -2.521 16.431 -3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.997 16.197 -4.435 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.019 15.086 -2.182 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.248 16.289 -2.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.214 16.354 -0.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.978 17.829 -1.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.437 16.981 -1.240 1.00 0.00 H new ATOM 23 N LEU A 22 -0.954 18.944 -8.206 1.00 0.00 N ATOM 24 CA LEU A 22 -1.279 18.586 -9.601 1.00 0.00 C ATOM 25 C LEU A 22 -0.251 17.598 -10.181 1.00 0.00 C ATOM 26 O LEU A 22 -0.586 16.489 -10.549 1.00 0.00 O ATOM 27 CB LEU A 22 -1.209 19.911 -10.351 1.00 0.00 C ATOM 28 CG LEU A 22 -1.056 19.723 -11.862 1.00 0.00 C ATOM 29 CD1 LEU A 22 -2.182 18.833 -12.401 1.00 0.00 C ATOM 30 CD2 LEU A 22 -1.130 21.089 -12.547 1.00 0.00 C ATOM 0 H LEU A 22 -1.050 19.939 -8.003 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.250 18.097 -9.680 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.112 20.487 -10.150 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.369 20.494 -9.974 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.096 19.250 -12.067 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -2.062 18.707 -13.477 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.140 17.859 -11.914 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.145 19.300 -12.195 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.022 20.962 -13.624 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.093 21.553 -12.331 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.329 21.727 -12.174 1.00 0.00 H new ATOM 42 N LEU A 23 0.989 18.001 -10.289 1.00 0.00 N ATOM 43 CA LEU A 23 2.023 17.101 -10.868 1.00 0.00 C ATOM 44 C LEU A 23 2.577 16.235 -9.770 1.00 0.00 C ATOM 45 O LEU A 23 2.924 15.091 -9.971 1.00 0.00 O ATOM 46 CB LEU A 23 3.132 17.952 -11.493 1.00 0.00 C ATOM 47 CG LEU A 23 4.178 17.056 -12.214 1.00 0.00 C ATOM 48 CD1 LEU A 23 4.680 17.756 -13.484 1.00 0.00 C ATOM 49 CD2 LEU A 23 5.383 16.794 -11.295 1.00 0.00 C ATOM 0 H LEU A 23 1.328 18.918 -9.999 1.00 0.00 H new ATOM 0 HA LEU A 23 1.591 16.465 -11.641 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.699 18.656 -12.203 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.624 18.541 -10.719 1.00 0.00 H new ATOM 0 HG LEU A 23 3.698 16.111 -12.470 1.00 0.00 H new ATOM 0 HD11 LEU A 23 5.413 17.122 -13.984 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.841 17.939 -14.155 1.00 0.00 H new ATOM 0 HD13 LEU A 23 5.144 18.705 -13.217 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.106 16.165 -11.814 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.851 17.742 -11.029 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.047 16.289 -10.390 1.00 0.00 H new ATOM 61 N ILE A 24 2.639 16.762 -8.595 1.00 0.00 N ATOM 62 CA ILE A 24 3.148 15.956 -7.474 1.00 0.00 C ATOM 63 C ILE A 24 2.190 14.776 -7.346 1.00 0.00 C ATOM 64 O ILE A 24 2.471 13.781 -6.707 1.00 0.00 O ATOM 65 CB ILE A 24 3.182 16.792 -6.169 1.00 0.00 C ATOM 66 CG1 ILE A 24 3.424 18.325 -6.481 1.00 0.00 C ATOM 67 CG2 ILE A 24 4.273 16.222 -5.242 1.00 0.00 C ATOM 68 CD1 ILE A 24 4.632 18.889 -5.711 1.00 0.00 C ATOM 0 H ILE A 24 2.360 17.715 -8.362 1.00 0.00 H new ATOM 0 HA ILE A 24 4.170 15.620 -7.650 1.00 0.00 H new ATOM 0 HB ILE A 24 2.217 16.724 -5.666 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.584 18.456 -7.551 1.00 0.00 H new ATOM 0 HG13 ILE A 24 2.531 18.893 -6.220 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.307 16.802 -4.320 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.045 15.182 -5.008 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.240 16.278 -5.741 1.00 0.00 H new ATOM 0 HD11 ILE A 24 4.760 19.943 -5.956 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.462 18.784 -4.640 1.00 0.00 H new ATOM 0 HD13 ILE A 24 5.531 18.340 -5.991 1.00 0.00 H new ATOM 80 N THR A 25 1.048 14.896 -7.986 1.00 0.00 N ATOM 81 CA THR A 25 0.032 13.803 -7.952 1.00 0.00 C ATOM 82 C THR A 25 0.109 12.986 -9.247 1.00 0.00 C ATOM 83 O THR A 25 0.139 11.777 -9.213 1.00 0.00 O ATOM 84 CB THR A 25 -1.367 14.409 -7.830 1.00 0.00 C ATOM 85 OG1 THR A 25 -1.493 15.057 -6.571 1.00 0.00 O ATOM 86 CG2 THR A 25 -2.419 13.304 -7.939 1.00 0.00 C ATOM 0 H THR A 25 0.778 15.713 -8.534 1.00 0.00 H new ATOM 0 HA THR A 25 0.231 13.157 -7.097 1.00 0.00 H new ATOM 0 HB THR A 25 -1.518 15.132 -8.631 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.932 15.861 -6.559 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.414 13.739 -7.852 1.00 0.00 H new ATOM 0 HG22 THR A 25 -2.324 12.805 -8.904 1.00 0.00 H new ATOM 0 HG23 THR A 25 -2.269 12.579 -7.139 1.00 0.00 H new ATOM 94 N ILE A 26 0.133 13.629 -10.391 1.00 0.00 N ATOM 95 CA ILE A 26 0.192 12.857 -11.673 1.00 0.00 C ATOM 96 C ILE A 26 1.478 12.070 -11.734 1.00 0.00 C ATOM 97 O ILE A 26 1.507 10.877 -11.965 1.00 0.00 O ATOM 98 CB ILE A 26 0.162 13.832 -12.856 1.00 0.00 C ATOM 99 CG1 ILE A 26 -1.248 14.451 -12.979 1.00 0.00 C ATOM 100 CG2 ILE A 26 0.510 13.089 -14.159 1.00 0.00 C ATOM 101 CD1 ILE A 26 -1.150 15.846 -13.603 1.00 0.00 C ATOM 0 H ILE A 26 0.115 14.644 -10.492 1.00 0.00 H new ATOM 0 HA ILE A 26 -0.661 12.180 -11.720 1.00 0.00 H new ATOM 0 HB ILE A 26 0.895 14.621 -12.686 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -1.883 13.812 -13.592 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -1.714 14.514 -11.996 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.486 13.789 -14.994 1.00 0.00 H new ATOM 0 HG22 ILE A 26 1.507 12.656 -14.076 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.217 12.295 -14.330 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -2.147 16.278 -13.687 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -0.531 16.484 -12.973 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -0.702 15.771 -14.594 1.00 0.00 H new ATOM 113 N HIS A 27 2.531 12.761 -11.549 1.00 0.00 N ATOM 114 CA HIS A 27 3.869 12.142 -11.607 1.00 0.00 C ATOM 115 C HIS A 27 3.913 10.917 -10.680 1.00 0.00 C ATOM 116 O HIS A 27 4.823 10.114 -10.742 1.00 0.00 O ATOM 117 CB HIS A 27 4.888 13.211 -11.195 1.00 0.00 C ATOM 118 CG HIS A 27 6.159 13.046 -11.976 1.00 0.00 C ATOM 119 ND1 HIS A 27 7.343 12.600 -11.410 1.00 0.00 N ATOM 120 CD2 HIS A 27 6.432 13.273 -13.296 1.00 0.00 C ATOM 121 CE1 HIS A 27 8.269 12.573 -12.386 1.00 0.00 C ATOM 122 NE2 HIS A 27 7.766 12.975 -13.559 1.00 0.00 N ATOM 0 H HIS A 27 2.533 13.762 -11.353 1.00 0.00 H new ATOM 0 HA HIS A 27 4.104 11.790 -12.611 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.473 14.204 -11.367 1.00 0.00 H new ATOM 0 HB3 HIS A 27 5.096 13.133 -10.128 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.720 13.630 -14.025 1.00 0.00 H new ATOM 0 HE1 HIS A 27 9.294 12.264 -12.240 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.254 13.047 -14.452 1.00 0.00 H new ATOM 130 N ASP A 28 2.921 10.765 -9.836 1.00 0.00 N ATOM 131 CA ASP A 28 2.862 9.587 -8.906 1.00 0.00 C ATOM 132 C ASP A 28 1.579 8.805 -9.195 1.00 0.00 C ATOM 133 O ASP A 28 1.495 7.613 -8.973 1.00 0.00 O ATOM 134 CB ASP A 28 2.841 10.082 -7.459 1.00 0.00 C ATOM 135 CG ASP A 28 4.098 10.908 -7.181 1.00 0.00 C ATOM 136 OD1 ASP A 28 4.491 11.663 -8.054 1.00 0.00 O ATOM 137 OD2 ASP A 28 4.644 10.772 -6.099 1.00 0.00 O ATOM 0 H ASP A 28 2.139 11.414 -9.749 1.00 0.00 H new ATOM 0 HA ASP A 28 3.733 8.948 -9.054 1.00 0.00 H new ATOM 0 HB2 ASP A 28 1.951 10.686 -7.283 1.00 0.00 H new ATOM 0 HB3 ASP A 28 2.792 9.235 -6.775 1.00 0.00 H new ATOM 142 N ARG A 29 0.582 9.480 -9.694 1.00 0.00 N ATOM 143 CA ARG A 29 -0.711 8.814 -10.018 1.00 0.00 C ATOM 144 C ARG A 29 -0.448 7.591 -10.891 1.00 0.00 C ATOM 145 O ARG A 29 -1.183 6.624 -10.863 1.00 0.00 O ATOM 146 CB ARG A 29 -1.577 9.801 -10.803 1.00 0.00 C ATOM 147 CG ARG A 29 -2.986 9.237 -11.041 1.00 0.00 C ATOM 148 CD ARG A 29 -3.878 9.496 -9.820 1.00 0.00 C ATOM 149 NE ARG A 29 -5.273 9.077 -10.129 1.00 0.00 N ATOM 150 CZ ARG A 29 -6.140 8.926 -9.164 1.00 0.00 C ATOM 151 NH1 ARG A 29 -5.783 9.140 -7.927 1.00 0.00 N ATOM 152 NH2 ARG A 29 -7.363 8.561 -9.436 1.00 0.00 N ATOM 0 H ARG A 29 0.608 10.480 -9.894 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.212 8.507 -9.100 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -1.647 10.742 -10.257 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -1.105 10.022 -11.760 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -3.425 9.699 -11.925 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -2.928 8.166 -11.237 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.503 8.944 -8.958 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.854 10.553 -9.556 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.552 8.908 -11.095 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -4.827 9.425 -7.714 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -6.460 9.022 -7.173 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.642 8.393 -10.403 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.040 8.443 -8.682 1.00 0.00 H new ATOM 166 N LYS A 30 0.583 7.640 -11.686 1.00 0.00 N ATOM 167 CA LYS A 30 0.886 6.495 -12.587 1.00 0.00 C ATOM 168 C LYS A 30 0.781 5.179 -11.815 1.00 0.00 C ATOM 169 O LYS A 30 0.109 4.258 -12.233 1.00 0.00 O ATOM 170 CB LYS A 30 2.298 6.646 -13.154 1.00 0.00 C ATOM 171 CG LYS A 30 2.477 5.688 -14.333 1.00 0.00 C ATOM 172 CD LYS A 30 3.884 5.848 -14.913 1.00 0.00 C ATOM 173 CE LYS A 30 4.047 4.921 -16.119 1.00 0.00 C ATOM 174 NZ LYS A 30 2.950 5.176 -17.094 1.00 0.00 N ATOM 0 H LYS A 30 1.230 8.426 -11.751 1.00 0.00 H new ATOM 0 HA LYS A 30 0.166 6.487 -13.405 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.464 7.674 -13.478 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.037 6.432 -12.382 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.322 4.660 -14.006 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.731 5.895 -15.100 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.050 6.883 -15.211 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.631 5.611 -14.155 1.00 0.00 H new ATOM 0 HE2 LYS A 30 5.015 5.089 -16.592 1.00 0.00 H new ATOM 0 HE3 LYS A 30 4.026 3.880 -15.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.235 4.834 -18.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.091 4.675 -16.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.757 6.197 -17.141 1.00 0.00 H new ATOM 188 N GLU A 31 1.432 5.078 -10.689 1.00 0.00 N ATOM 189 CA GLU A 31 1.352 3.816 -9.903 1.00 0.00 C ATOM 190 C GLU A 31 -0.109 3.556 -9.534 1.00 0.00 C ATOM 191 O GLU A 31 -0.612 2.459 -9.680 1.00 0.00 O ATOM 192 CB GLU A 31 2.190 3.948 -8.630 1.00 0.00 C ATOM 193 CG GLU A 31 3.505 4.660 -8.956 1.00 0.00 C ATOM 194 CD GLU A 31 4.487 4.479 -7.797 1.00 0.00 C ATOM 195 OE1 GLU A 31 4.095 3.893 -6.802 1.00 0.00 O ATOM 196 OE2 GLU A 31 5.613 4.931 -7.924 1.00 0.00 O ATOM 0 H GLU A 31 2.013 5.811 -10.281 1.00 0.00 H new ATOM 0 HA GLU A 31 1.737 2.986 -10.496 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.638 4.508 -7.875 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.392 2.962 -8.211 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.931 4.256 -9.874 1.00 0.00 H new ATOM 0 HG3 GLU A 31 3.323 5.721 -9.129 1.00 0.00 H new ATOM 203 N PHE A 32 -0.798 4.562 -9.068 1.00 0.00 N ATOM 204 CA PHE A 32 -2.219 4.386 -8.703 1.00 0.00 C ATOM 205 C PHE A 32 -2.995 4.077 -9.978 1.00 0.00 C ATOM 206 O PHE A 32 -3.999 3.391 -9.972 1.00 0.00 O ATOM 207 CB PHE A 32 -2.714 5.694 -8.059 1.00 0.00 C ATOM 208 CG PHE A 32 -2.682 5.586 -6.546 1.00 0.00 C ATOM 209 CD1 PHE A 32 -3.446 4.606 -5.903 1.00 0.00 C ATOM 210 CD2 PHE A 32 -1.891 6.463 -5.791 1.00 0.00 C ATOM 211 CE1 PHE A 32 -3.422 4.503 -4.507 1.00 0.00 C ATOM 212 CE2 PHE A 32 -1.865 6.359 -4.395 1.00 0.00 C ATOM 213 CZ PHE A 32 -2.632 5.378 -3.753 1.00 0.00 C ATOM 0 H PHE A 32 -0.429 5.502 -8.926 1.00 0.00 H new ATOM 0 HA PHE A 32 -2.359 3.570 -7.994 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -2.089 6.526 -8.384 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -3.729 5.909 -8.393 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -4.055 3.929 -6.484 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -1.301 7.220 -6.287 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -4.014 3.748 -4.012 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -1.254 7.034 -3.814 1.00 0.00 H new ATOM 0 HZ PHE A 32 -2.614 5.297 -2.676 1.00 0.00 H new ATOM 223 N ALA A 33 -2.509 4.571 -11.070 1.00 0.00 N ATOM 224 CA ALA A 33 -3.169 4.314 -12.378 1.00 0.00 C ATOM 225 C ALA A 33 -2.681 2.968 -12.906 1.00 0.00 C ATOM 226 O ALA A 33 -3.311 2.345 -13.726 1.00 0.00 O ATOM 227 CB ALA A 33 -2.802 5.422 -13.369 1.00 0.00 C ATOM 0 H ALA A 33 -1.671 5.151 -11.119 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.252 4.298 -12.255 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.288 5.230 -14.326 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.136 6.384 -12.979 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.721 5.442 -13.508 1.00 0.00 H new ATOM 233 N LYS A 34 -1.551 2.516 -12.433 1.00 0.00 N ATOM 234 CA LYS A 34 -1.015 1.202 -12.890 1.00 0.00 C ATOM 235 C LYS A 34 -1.608 0.088 -12.023 1.00 0.00 C ATOM 236 O LYS A 34 -2.216 -0.842 -12.516 1.00 0.00 O ATOM 237 CB LYS A 34 0.509 1.199 -12.755 1.00 0.00 C ATOM 238 CG LYS A 34 1.090 -0.007 -13.496 1.00 0.00 C ATOM 239 CD LYS A 34 2.611 -0.014 -13.342 1.00 0.00 C ATOM 240 CE LYS A 34 3.197 -1.215 -14.086 1.00 0.00 C ATOM 241 NZ LYS A 34 2.857 -2.468 -13.354 1.00 0.00 N ATOM 0 H LYS A 34 -0.974 3.003 -11.747 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.286 1.037 -13.933 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.922 2.122 -13.163 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.790 1.162 -11.703 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.669 -0.930 -13.097 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.821 0.036 -14.551 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.031 0.911 -13.737 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.879 -0.061 -12.287 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.802 -1.256 -15.101 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.279 -1.112 -14.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.441 -3.250 -13.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.040 -2.337 -12.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.852 -2.692 -13.498 1.00 0.00 H new ATOM 255 N PHE A 35 -1.426 0.175 -10.732 1.00 0.00 N ATOM 256 CA PHE A 35 -1.968 -0.877 -9.821 1.00 0.00 C ATOM 257 C PHE A 35 -3.454 -1.073 -10.082 1.00 0.00 C ATOM 258 O PHE A 35 -4.055 -2.023 -9.628 1.00 0.00 O ATOM 259 CB PHE A 35 -1.741 -0.452 -8.366 1.00 0.00 C ATOM 260 CG PHE A 35 -1.865 -1.644 -7.446 1.00 0.00 C ATOM 261 CD1 PHE A 35 -3.127 -2.064 -7.007 1.00 0.00 C ATOM 262 CD2 PHE A 35 -0.716 -2.324 -7.023 1.00 0.00 C ATOM 263 CE1 PHE A 35 -3.239 -3.163 -6.148 1.00 0.00 C ATOM 264 CE2 PHE A 35 -0.829 -3.424 -6.164 1.00 0.00 C ATOM 265 CZ PHE A 35 -2.091 -3.843 -5.727 1.00 0.00 C ATOM 0 H PHE A 35 -0.924 0.931 -10.267 1.00 0.00 H new ATOM 0 HA PHE A 35 -1.453 -1.820 -10.006 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.753 -0.004 -8.261 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.468 0.310 -8.085 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -4.014 -1.540 -7.331 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.258 -2.000 -7.360 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.212 -3.487 -5.810 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.057 -3.949 -5.839 1.00 0.00 H new ATOM 0 HZ PHE A 35 -2.179 -4.692 -5.065 1.00 0.00 H new ATOM 275 N GLU A 36 -4.049 -0.195 -10.817 1.00 0.00 N ATOM 276 CA GLU A 36 -5.495 -0.344 -11.112 1.00 0.00 C ATOM 277 C GLU A 36 -5.725 -1.644 -11.882 1.00 0.00 C ATOM 278 O GLU A 36 -6.632 -2.394 -11.610 1.00 0.00 O ATOM 279 CB GLU A 36 -5.968 0.876 -11.907 1.00 0.00 C ATOM 280 CG GLU A 36 -5.584 0.706 -13.360 1.00 0.00 C ATOM 281 CD GLU A 36 -5.845 2.007 -14.122 1.00 0.00 C ATOM 282 OE1 GLU A 36 -6.279 2.961 -13.496 1.00 0.00 O ATOM 283 OE2 GLU A 36 -5.609 2.028 -15.319 1.00 0.00 O ATOM 0 H GLU A 36 -3.601 0.623 -11.230 1.00 0.00 H new ATOM 0 HA GLU A 36 -6.072 -0.396 -10.189 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -7.048 0.988 -11.815 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -5.518 1.784 -11.504 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -4.531 0.433 -13.438 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -6.158 -0.107 -13.804 1.00 0.00 H new ATOM 290 N GLU A 37 -4.904 -1.889 -12.844 1.00 0.00 N ATOM 291 CA GLU A 37 -5.038 -3.119 -13.680 1.00 0.00 C ATOM 292 C GLU A 37 -5.232 -4.351 -12.795 1.00 0.00 C ATOM 293 O GLU A 37 -5.899 -5.294 -13.169 1.00 0.00 O ATOM 294 CB GLU A 37 -3.765 -3.298 -14.509 1.00 0.00 C ATOM 295 CG GLU A 37 -3.972 -4.407 -15.546 1.00 0.00 C ATOM 296 CD GLU A 37 -4.977 -3.941 -16.602 1.00 0.00 C ATOM 297 OE1 GLU A 37 -4.584 -3.175 -17.467 1.00 0.00 O ATOM 298 OE2 GLU A 37 -6.121 -4.359 -16.528 1.00 0.00 O ATOM 0 H GLU A 37 -4.125 -1.283 -13.101 1.00 0.00 H new ATOM 0 HA GLU A 37 -5.906 -3.011 -14.331 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.511 -2.363 -15.009 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -2.928 -3.549 -13.857 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.023 -4.659 -16.019 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.335 -5.312 -15.058 1.00 0.00 H new ATOM 305 N GLU A 38 -4.639 -4.361 -11.638 1.00 0.00 N ATOM 306 CA GLU A 38 -4.758 -5.523 -10.744 1.00 0.00 C ATOM 307 C GLU A 38 -6.225 -5.783 -10.379 1.00 0.00 C ATOM 308 O GLU A 38 -6.763 -6.838 -10.650 1.00 0.00 O ATOM 309 CB GLU A 38 -3.970 -5.183 -9.491 1.00 0.00 C ATOM 310 CG GLU A 38 -2.487 -5.035 -9.842 1.00 0.00 C ATOM 311 CD GLU A 38 -1.650 -5.053 -8.562 1.00 0.00 C ATOM 312 OE1 GLU A 38 -2.077 -5.675 -7.604 1.00 0.00 O ATOM 313 OE2 GLU A 38 -0.591 -4.445 -8.564 1.00 0.00 O ATOM 0 H GLU A 38 -4.069 -3.597 -11.275 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.378 -6.422 -11.229 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.345 -4.258 -9.053 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.101 -5.965 -8.743 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.177 -5.845 -10.502 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -2.323 -4.103 -10.382 1.00 0.00 H new ATOM 320 N ARG A 39 -6.865 -4.825 -9.762 1.00 0.00 N ATOM 321 CA ARG A 39 -8.300 -4.978 -9.354 1.00 0.00 C ATOM 322 C ARG A 39 -9.179 -4.058 -10.181 1.00 0.00 C ATOM 323 O ARG A 39 -10.305 -3.826 -9.813 1.00 0.00 O ATOM 324 CB ARG A 39 -8.491 -4.686 -7.868 1.00 0.00 C ATOM 325 CG ARG A 39 -7.562 -3.542 -7.429 1.00 0.00 C ATOM 326 CD ARG A 39 -8.255 -2.726 -6.340 1.00 0.00 C ATOM 327 NE ARG A 39 -9.143 -3.623 -5.528 1.00 0.00 N ATOM 328 CZ ARG A 39 -9.569 -3.226 -4.361 1.00 0.00 C ATOM 329 NH1 ARG A 39 -9.206 -2.062 -3.895 1.00 0.00 N ATOM 330 NH2 ARG A 39 -10.356 -3.993 -3.660 1.00 0.00 N ATOM 0 H ARG A 39 -6.450 -3.926 -9.518 1.00 0.00 H new ATOM 0 HA ARG A 39 -8.591 -6.013 -9.534 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -9.529 -4.417 -7.673 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.279 -5.581 -7.284 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.620 -3.944 -7.056 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -7.321 -2.905 -8.280 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -7.512 -2.254 -5.697 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.843 -1.926 -6.789 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.412 -4.539 -5.887 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.589 -1.463 -4.444 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -9.539 -1.752 -2.982 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.638 -4.903 -4.024 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -10.690 -3.683 -2.747 1.00 0.00 H new ATOM 344 N ALA A 40 -8.664 -3.512 -11.260 1.00 0.00 N ATOM 345 CA ALA A 40 -9.446 -2.572 -12.183 1.00 0.00 C ATOM 346 C ALA A 40 -10.933 -2.939 -12.295 1.00 0.00 C ATOM 347 O ALA A 40 -11.652 -2.456 -13.141 1.00 0.00 O ATOM 348 CB ALA A 40 -8.814 -2.589 -13.578 1.00 0.00 C ATOM 0 H ALA A 40 -7.703 -3.675 -11.562 1.00 0.00 H new ATOM 0 HA ALA A 40 -9.394 -1.576 -11.743 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.369 -1.921 -14.237 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.778 -2.256 -13.512 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.845 -3.602 -13.979 1.00 0.00 H new ATOM 354 N ARG A 41 -11.367 -3.775 -11.448 1.00 0.00 N ATOM 355 CA ARG A 41 -12.742 -4.222 -11.388 1.00 0.00 C ATOM 356 C ARG A 41 -13.525 -3.307 -10.451 1.00 0.00 C ATOM 357 O ARG A 41 -14.728 -3.300 -10.455 1.00 0.00 O ATOM 358 CB ARG A 41 -12.665 -5.599 -10.791 1.00 0.00 C ATOM 359 CG ARG A 41 -11.799 -6.538 -11.701 1.00 0.00 C ATOM 360 CD ARG A 41 -10.733 -7.329 -10.891 1.00 0.00 C ATOM 361 NE ARG A 41 -9.388 -7.203 -11.551 1.00 0.00 N ATOM 362 CZ ARG A 41 -9.238 -7.397 -12.836 1.00 0.00 C ATOM 363 NH1 ARG A 41 -10.247 -7.783 -13.569 1.00 0.00 N ATOM 364 NH2 ARG A 41 -8.065 -7.228 -13.384 1.00 0.00 N ATOM 0 H ARG A 41 -10.772 -4.200 -10.737 1.00 0.00 H new ATOM 0 HA ARG A 41 -13.232 -4.214 -12.362 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -12.230 -5.546 -9.793 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -13.668 -6.012 -10.681 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -12.452 -7.240 -12.220 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -11.301 -5.941 -12.465 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -10.684 -6.949 -9.871 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -11.019 -8.379 -10.826 1.00 0.00 H new ATOM 0 HE ARG A 41 -8.575 -6.961 -10.985 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -11.160 -7.935 -13.140 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -10.122 -7.932 -14.570 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -7.270 -6.946 -12.811 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -7.944 -7.378 -14.386 1.00 0.00 H new ATOM 378 N ALA A 42 -12.851 -2.550 -9.623 1.00 0.00 N ATOM 379 CA ALA A 42 -13.596 -1.677 -8.660 1.00 0.00 C ATOM 380 C ALA A 42 -14.580 -0.803 -9.399 1.00 0.00 C ATOM 381 O ALA A 42 -15.712 -0.611 -9.002 1.00 0.00 O ATOM 382 CB ALA A 42 -12.610 -0.806 -7.877 1.00 0.00 C ATOM 0 H ALA A 42 -11.834 -2.497 -9.570 1.00 0.00 H new ATOM 0 HA ALA A 42 -14.145 -2.311 -7.964 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -13.158 -0.174 -7.179 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.920 -1.444 -7.324 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -12.048 -0.179 -8.570 1.00 0.00 H new ATOM 388 N LYS A 43 -14.134 -0.293 -10.461 1.00 0.00 N ATOM 389 CA LYS A 43 -14.960 0.587 -11.314 1.00 0.00 C ATOM 390 C LYS A 43 -16.203 -0.115 -11.829 1.00 0.00 C ATOM 391 O LYS A 43 -17.168 0.530 -12.191 1.00 0.00 O ATOM 392 CB LYS A 43 -14.111 1.030 -12.496 1.00 0.00 C ATOM 393 CG LYS A 43 -13.113 -0.093 -12.921 1.00 0.00 C ATOM 394 CD LYS A 43 -11.649 0.378 -12.751 1.00 0.00 C ATOM 395 CE LYS A 43 -11.243 0.315 -11.276 1.00 0.00 C ATOM 396 NZ LYS A 43 -12.017 1.324 -10.498 1.00 0.00 N ATOM 0 H LYS A 43 -13.187 -0.444 -10.808 1.00 0.00 H new ATOM 0 HA LYS A 43 -15.290 1.437 -10.716 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -14.756 1.285 -13.337 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -13.558 1.932 -12.233 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -13.285 -0.985 -12.319 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -13.292 -0.370 -13.960 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -10.986 -0.250 -13.346 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.541 1.397 -13.122 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -11.428 -0.684 -10.880 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -10.174 0.505 -11.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -11.437 1.673 -9.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -12.273 2.119 -11.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.882 0.885 -10.124 1.00 0.00 H new ATOM 410 N TRP A 44 -16.207 -1.405 -11.879 1.00 0.00 N ATOM 411 CA TRP A 44 -17.436 -2.102 -12.393 1.00 0.00 C ATOM 412 C TRP A 44 -17.597 -3.466 -11.732 1.00 0.00 C ATOM 413 O TRP A 44 -18.247 -4.353 -12.252 1.00 0.00 O ATOM 414 CB TRP A 44 -17.373 -2.268 -13.912 1.00 0.00 C ATOM 415 CG TRP A 44 -16.008 -2.627 -14.280 1.00 0.00 C ATOM 416 CD1 TRP A 44 -15.110 -1.738 -14.640 1.00 0.00 C ATOM 417 CD2 TRP A 44 -15.364 -3.927 -14.327 1.00 0.00 C ATOM 418 NE1 TRP A 44 -13.916 -2.374 -14.870 1.00 0.00 N ATOM 419 CE2 TRP A 44 -14.020 -3.731 -14.693 1.00 0.00 C ATOM 420 CE3 TRP A 44 -15.800 -5.235 -14.078 1.00 0.00 C ATOM 421 CZ2 TRP A 44 -13.127 -4.788 -14.798 1.00 0.00 C ATOM 422 CZ3 TRP A 44 -14.907 -6.315 -14.194 1.00 0.00 C ATOM 423 CH2 TRP A 44 -13.568 -6.090 -14.546 1.00 0.00 C ATOM 0 H TRP A 44 -15.437 -2.011 -11.596 1.00 0.00 H new ATOM 0 HA TRP A 44 -18.298 -1.484 -12.144 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -18.069 -3.041 -14.238 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -17.668 -1.343 -14.407 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -15.284 -0.677 -14.739 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -13.056 -1.896 -15.140 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -16.827 -5.415 -13.796 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -12.098 -4.606 -15.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -15.253 -7.322 -14.011 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -12.881 -6.920 -14.622 1.00 0.00 H new ATOM 434 N ASP A 45 -16.989 -3.643 -10.607 1.00 0.00 N ATOM 435 CA ASP A 45 -17.073 -4.965 -9.908 1.00 0.00 C ATOM 436 C ASP A 45 -16.375 -4.900 -8.571 1.00 0.00 C ATOM 437 O ASP A 45 -16.974 -5.052 -7.530 1.00 0.00 O ATOM 438 CB ASP A 45 -16.373 -6.027 -10.777 1.00 0.00 C ATOM 439 CG ASP A 45 -17.410 -6.924 -11.488 1.00 0.00 C ATOM 440 OD1 ASP A 45 -18.448 -7.183 -10.903 1.00 0.00 O ATOM 441 OD2 ASP A 45 -17.137 -7.347 -12.598 1.00 0.00 O ATOM 0 H ASP A 45 -16.432 -2.934 -10.129 1.00 0.00 H new ATOM 0 HA ASP A 45 -18.121 -5.220 -9.752 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -15.740 -5.538 -11.517 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -15.721 -6.640 -10.155 1.00 0.00 H new ATOM 446 N THR A 46 -15.103 -4.748 -8.634 1.00 0.00 N ATOM 447 CA THR A 46 -14.256 -4.738 -7.422 1.00 0.00 C ATOM 448 C THR A 46 -14.025 -6.168 -7.060 1.00 0.00 C ATOM 449 O THR A 46 -12.943 -6.553 -6.724 1.00 0.00 O ATOM 450 CB THR A 46 -14.911 -3.918 -6.274 1.00 0.00 C ATOM 451 OG1 THR A 46 -13.940 -3.020 -5.756 1.00 0.00 O ATOM 452 CG2 THR A 46 -15.418 -4.806 -5.120 1.00 0.00 C ATOM 0 H THR A 46 -14.589 -4.625 -9.506 1.00 0.00 H new ATOM 0 HA THR A 46 -13.303 -4.241 -7.605 1.00 0.00 H new ATOM 0 HB THR A 46 -15.772 -3.395 -6.690 1.00 0.00 H new ATOM 0 HG1 THR A 46 -14.336 -2.492 -5.031 1.00 0.00 H new ATOM 0 HG21 THR A 46 -15.865 -4.179 -4.348 1.00 0.00 H new ATOM 0 HG22 THR A 46 -16.165 -5.504 -5.499 1.00 0.00 H new ATOM 0 HG23 THR A 46 -14.583 -5.364 -4.696 1.00 0.00 H new ATOM 460 N ALA A 47 -15.037 -6.958 -7.167 1.00 0.00 N ATOM 461 CA ALA A 47 -14.893 -8.413 -6.861 1.00 0.00 C ATOM 462 C ALA A 47 -14.932 -9.229 -8.136 1.00 0.00 C ATOM 463 O ALA A 47 -14.183 -10.171 -8.291 1.00 0.00 O ATOM 464 CB ALA A 47 -16.014 -8.860 -5.922 1.00 0.00 C ATOM 0 H ALA A 47 -15.971 -6.668 -7.455 1.00 0.00 H new ATOM 0 HA ALA A 47 -13.931 -8.574 -6.374 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -15.903 -9.922 -5.703 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -15.960 -8.290 -4.994 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -16.979 -8.687 -6.399 1.00 0.00 H new ATOM 470 N ASN A 48 -15.803 -8.878 -9.044 1.00 0.00 N ATOM 471 CA ASN A 48 -15.921 -9.649 -10.337 1.00 0.00 C ATOM 472 C ASN A 48 -15.653 -11.142 -10.071 1.00 0.00 C ATOM 473 O ASN A 48 -16.476 -11.873 -9.557 1.00 0.00 O ATOM 474 CB ASN A 48 -14.880 -9.133 -11.350 1.00 0.00 C ATOM 475 CG ASN A 48 -13.496 -9.107 -10.697 1.00 0.00 C ATOM 476 OD1 ASN A 48 -12.682 -9.968 -10.964 1.00 0.00 O ATOM 477 ND2 ASN A 48 -13.191 -8.173 -9.842 1.00 0.00 N ATOM 0 H ASN A 48 -16.444 -8.090 -8.955 1.00 0.00 H new ATOM 0 HA ASN A 48 -16.925 -9.515 -10.739 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -14.866 -9.775 -12.231 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -15.152 -8.133 -11.689 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -12.272 -8.167 -9.400 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.871 -7.448 -9.615 1.00 0.00 H new ATOM 484 N ASN A 49 -14.469 -11.547 -10.398 1.00 0.00 N ATOM 485 CA ASN A 49 -13.978 -12.902 -10.199 1.00 0.00 C ATOM 486 C ASN A 49 -13.040 -12.791 -8.990 1.00 0.00 C ATOM 487 O ASN A 49 -12.476 -11.731 -8.801 1.00 0.00 O ATOM 488 CB ASN A 49 -13.191 -13.195 -11.466 1.00 0.00 C ATOM 489 CG ASN A 49 -12.341 -14.430 -11.301 1.00 0.00 C ATOM 490 OD1 ASN A 49 -11.275 -14.343 -10.587 1.00 0.00 O flip ATOM 491 ND2 ASN A 49 -12.649 -15.481 -11.827 1.00 0.00 N flip ATOM 0 H ASN A 49 -13.779 -10.931 -10.829 1.00 0.00 H new ATOM 0 HA ASN A 49 -14.730 -13.672 -10.026 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -13.878 -13.331 -12.302 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -12.557 -12.343 -11.710 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -13.497 -15.540 -12.391 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -12.060 -16.305 -11.704 1.00 0.00 H new ATOM 498 N PRO A 50 -12.886 -13.817 -8.185 1.00 0.00 N ATOM 499 CA PRO A 50 -11.993 -13.720 -7.010 1.00 0.00 C ATOM 500 C PRO A 50 -10.649 -13.075 -7.365 1.00 0.00 C ATOM 501 O PRO A 50 -9.860 -12.750 -6.508 1.00 0.00 O ATOM 502 CB PRO A 50 -11.861 -15.163 -6.490 1.00 0.00 C ATOM 503 CG PRO A 50 -12.922 -16.021 -7.250 1.00 0.00 C ATOM 504 CD PRO A 50 -13.562 -15.122 -8.340 1.00 0.00 C ATOM 0 HA PRO A 50 -12.396 -13.066 -6.237 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -10.856 -15.546 -6.667 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -12.032 -15.202 -5.414 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -12.454 -16.896 -7.702 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -13.683 -16.387 -6.561 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -13.406 -15.534 -9.337 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -14.639 -15.031 -8.198 1.00 0.00 H new ATOM 512 N LEU A 51 -10.441 -12.830 -8.610 1.00 0.00 N ATOM 513 CA LEU A 51 -9.228 -12.134 -9.104 1.00 0.00 C ATOM 514 C LEU A 51 -8.820 -11.035 -8.133 1.00 0.00 C ATOM 515 O LEU A 51 -7.724 -10.967 -7.614 1.00 0.00 O ATOM 516 CB LEU A 51 -9.675 -11.464 -10.394 1.00 0.00 C ATOM 517 CG LEU A 51 -8.487 -11.117 -11.317 1.00 0.00 C ATOM 518 CD1 LEU A 51 -7.351 -10.451 -10.532 1.00 0.00 C ATOM 519 CD2 LEU A 51 -7.952 -12.383 -12.005 1.00 0.00 C ATOM 0 H LEU A 51 -11.092 -13.095 -9.349 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.391 -12.822 -9.226 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -10.363 -12.123 -10.923 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -10.225 -10.554 -10.156 1.00 0.00 H new ATOM 0 HG LEU A 51 -8.851 -10.418 -12.071 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.529 -10.218 -11.209 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -7.715 -9.531 -10.074 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -7.000 -11.129 -9.754 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -7.115 -12.120 -12.652 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -7.617 -13.094 -11.250 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.744 -12.835 -12.602 1.00 0.00 H new ATOM 531 N TYR A 52 -9.751 -10.177 -7.937 1.00 0.00 N ATOM 532 CA TYR A 52 -9.591 -9.014 -7.058 1.00 0.00 C ATOM 533 C TYR A 52 -9.149 -9.554 -5.708 1.00 0.00 C ATOM 534 O TYR A 52 -8.307 -9.000 -5.030 1.00 0.00 O ATOM 535 CB TYR A 52 -10.954 -8.284 -6.991 1.00 0.00 C ATOM 536 CG TYR A 52 -11.419 -8.181 -5.541 1.00 0.00 C ATOM 537 CD1 TYR A 52 -11.983 -9.297 -4.909 1.00 0.00 C ATOM 538 CD2 TYR A 52 -11.266 -6.982 -4.830 1.00 0.00 C ATOM 539 CE1 TYR A 52 -12.399 -9.214 -3.575 1.00 0.00 C ATOM 540 CE2 TYR A 52 -11.680 -6.901 -3.495 1.00 0.00 C ATOM 541 CZ TYR A 52 -12.248 -8.016 -2.869 1.00 0.00 C ATOM 542 OH TYR A 52 -12.657 -7.935 -1.553 1.00 0.00 O ATOM 0 H TYR A 52 -10.670 -10.238 -8.376 1.00 0.00 H new ATOM 0 HA TYR A 52 -8.850 -8.297 -7.410 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -10.864 -7.288 -7.425 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -11.694 -8.823 -7.582 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -12.097 -10.223 -5.452 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -10.829 -6.121 -5.313 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -12.836 -10.075 -3.091 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -11.561 -5.977 -2.948 1.00 0.00 H new ATOM 0 HH TYR A 52 -12.480 -7.034 -1.210 1.00 0.00 H new ATOM 552 N LYS A 53 -9.709 -10.669 -5.349 1.00 0.00 N ATOM 553 CA LYS A 53 -9.335 -11.318 -4.078 1.00 0.00 C ATOM 554 C LYS A 53 -8.020 -12.032 -4.306 1.00 0.00 C ATOM 555 O LYS A 53 -7.288 -12.325 -3.382 1.00 0.00 O ATOM 556 CB LYS A 53 -10.417 -12.319 -3.650 1.00 0.00 C ATOM 557 CG LYS A 53 -10.212 -12.723 -2.177 1.00 0.00 C ATOM 558 CD LYS A 53 -10.885 -11.706 -1.247 1.00 0.00 C ATOM 559 CE LYS A 53 -10.776 -12.193 0.199 1.00 0.00 C ATOM 560 NZ LYS A 53 -11.651 -11.359 1.071 1.00 0.00 N ATOM 0 H LYS A 53 -10.418 -11.161 -5.892 1.00 0.00 H new ATOM 0 HA LYS A 53 -9.238 -10.577 -3.284 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -11.405 -11.876 -3.780 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -10.378 -13.203 -4.286 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -10.628 -13.715 -2.004 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -9.147 -12.781 -1.954 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -10.410 -10.731 -1.351 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -11.932 -11.581 -1.523 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -11.071 -13.240 0.265 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -9.742 -12.131 0.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -11.577 -11.690 2.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -11.350 -10.365 1.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -12.637 -11.440 0.752 1.00 0.00 H new ATOM 574 N GLU A 54 -7.702 -12.306 -5.544 1.00 0.00 N ATOM 575 CA GLU A 54 -6.400 -13.000 -5.822 1.00 0.00 C ATOM 576 C GLU A 54 -5.289 -11.970 -5.840 1.00 0.00 C ATOM 577 O GLU A 54 -4.203 -12.190 -5.340 1.00 0.00 O ATOM 578 CB GLU A 54 -6.428 -13.726 -7.168 1.00 0.00 C ATOM 579 CG GLU A 54 -7.473 -14.849 -7.139 1.00 0.00 C ATOM 580 CD GLU A 54 -7.838 -15.250 -8.571 1.00 0.00 C ATOM 581 OE1 GLU A 54 -6.944 -15.302 -9.398 1.00 0.00 O ATOM 582 OE2 GLU A 54 -9.009 -15.496 -8.816 1.00 0.00 O ATOM 0 H GLU A 54 -8.270 -12.087 -6.362 1.00 0.00 H new ATOM 0 HA GLU A 54 -6.231 -13.739 -5.039 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -6.662 -13.021 -7.966 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -5.444 -14.140 -7.387 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -7.081 -15.710 -6.598 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -8.364 -14.517 -6.606 1.00 0.00 H new ATOM 589 N ALA A 55 -5.561 -10.844 -6.405 1.00 0.00 N ATOM 590 CA ALA A 55 -4.532 -9.771 -6.461 1.00 0.00 C ATOM 591 C ALA A 55 -4.142 -9.389 -5.035 1.00 0.00 C ATOM 592 O ALA A 55 -2.992 -9.120 -4.747 1.00 0.00 O ATOM 593 CB ALA A 55 -5.097 -8.550 -7.189 1.00 0.00 C ATOM 0 H ALA A 55 -6.455 -10.610 -6.836 1.00 0.00 H new ATOM 0 HA ALA A 55 -3.655 -10.127 -7.001 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -4.340 -7.767 -7.228 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.381 -8.830 -8.203 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.973 -8.182 -6.656 1.00 0.00 H new ATOM 599 N THR A 56 -5.084 -9.383 -4.131 1.00 0.00 N ATOM 600 CA THR A 56 -4.762 -9.045 -2.729 1.00 0.00 C ATOM 601 C THR A 56 -4.086 -10.260 -2.111 1.00 0.00 C ATOM 602 O THR A 56 -3.210 -10.157 -1.275 1.00 0.00 O ATOM 603 CB THR A 56 -6.067 -8.712 -1.989 1.00 0.00 C ATOM 604 OG1 THR A 56 -7.161 -9.272 -2.702 1.00 0.00 O ATOM 605 CG2 THR A 56 -6.257 -7.194 -1.886 1.00 0.00 C ATOM 0 H THR A 56 -6.064 -9.599 -4.311 1.00 0.00 H new ATOM 0 HA THR A 56 -4.099 -8.182 -2.664 1.00 0.00 H new ATOM 0 HB THR A 56 -6.018 -9.128 -0.983 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.389 -8.693 -3.459 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.186 -6.979 -1.359 1.00 0.00 H new ATOM 0 HG22 THR A 56 -5.420 -6.759 -1.339 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.299 -6.764 -2.887 1.00 0.00 H new ATOM 613 N SER A 57 -4.488 -11.406 -2.546 1.00 0.00 N ATOM 614 CA SER A 57 -3.883 -12.659 -2.031 1.00 0.00 C ATOM 615 C SER A 57 -2.400 -12.646 -2.381 1.00 0.00 C ATOM 616 O SER A 57 -1.598 -13.315 -1.766 1.00 0.00 O ATOM 617 CB SER A 57 -4.552 -13.870 -2.684 1.00 0.00 C ATOM 618 OG SER A 57 -4.128 -15.054 -2.022 1.00 0.00 O ATOM 0 H SER A 57 -5.219 -11.536 -3.245 1.00 0.00 H new ATOM 0 HA SER A 57 -4.021 -12.725 -0.952 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.636 -13.776 -2.627 1.00 0.00 H new ATOM 0 HB3 SER A 57 -4.292 -13.918 -3.741 1.00 0.00 H new ATOM 0 HG SER A 57 -4.556 -15.832 -2.437 1.00 0.00 H new ATOM 624 N THR A 58 -2.030 -11.873 -3.367 1.00 0.00 N ATOM 625 CA THR A 58 -0.604 -11.796 -3.765 1.00 0.00 C ATOM 626 C THR A 58 0.230 -11.536 -2.514 1.00 0.00 C ATOM 627 O THR A 58 1.435 -11.694 -2.500 1.00 0.00 O ATOM 628 CB THR A 58 -0.409 -10.648 -4.757 1.00 0.00 C ATOM 629 OG1 THR A 58 -1.353 -10.771 -5.813 1.00 0.00 O ATOM 630 CG2 THR A 58 1.009 -10.698 -5.328 1.00 0.00 C ATOM 0 H THR A 58 -2.663 -11.290 -3.914 1.00 0.00 H new ATOM 0 HA THR A 58 -0.295 -12.729 -4.237 1.00 0.00 H new ATOM 0 HB THR A 58 -0.557 -9.697 -4.246 1.00 0.00 H new ATOM 0 HG1 THR A 58 -1.923 -9.974 -5.837 1.00 0.00 H new ATOM 0 HG21 THR A 58 1.146 -9.879 -6.035 1.00 0.00 H new ATOM 0 HG22 THR A 58 1.731 -10.602 -4.517 1.00 0.00 H new ATOM 0 HG23 THR A 58 1.162 -11.648 -5.840 1.00 0.00 H new ATOM 638 N PHE A 59 -0.424 -11.129 -1.462 1.00 0.00 N ATOM 639 CA PHE A 59 0.277 -10.835 -0.184 1.00 0.00 C ATOM 640 C PHE A 59 0.274 -12.071 0.694 1.00 0.00 C ATOM 641 O PHE A 59 1.273 -12.485 1.248 1.00 0.00 O ATOM 642 CB PHE A 59 -0.502 -9.733 0.522 1.00 0.00 C ATOM 643 CG PHE A 59 0.328 -9.151 1.641 1.00 0.00 C ATOM 644 CD1 PHE A 59 1.186 -8.074 1.390 1.00 0.00 C ATOM 645 CD2 PHE A 59 0.236 -9.688 2.930 1.00 0.00 C ATOM 646 CE1 PHE A 59 1.955 -7.535 2.428 1.00 0.00 C ATOM 647 CE2 PHE A 59 1.005 -9.149 3.968 1.00 0.00 C ATOM 648 CZ PHE A 59 1.864 -8.072 3.718 1.00 0.00 C ATOM 0 H PHE A 59 -1.434 -10.986 -1.435 1.00 0.00 H new ATOM 0 HA PHE A 59 1.307 -10.532 -0.376 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -0.768 -8.951 -0.189 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.435 -10.133 0.920 1.00 0.00 H new ATOM 0 HD1 PHE A 59 1.255 -7.659 0.395 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -0.428 -10.518 3.124 1.00 0.00 H new ATOM 0 HE1 PHE A 59 2.618 -6.705 2.234 1.00 0.00 H new ATOM 0 HE2 PHE A 59 0.936 -9.564 4.963 1.00 0.00 H new ATOM 0 HZ PHE A 59 2.456 -7.656 4.520 1.00 0.00 H new ATOM 658 N THR A 60 -0.869 -12.638 0.819 1.00 0.00 N ATOM 659 CA THR A 60 -1.039 -13.855 1.663 1.00 0.00 C ATOM 660 C THR A 60 -0.555 -15.083 0.885 1.00 0.00 C ATOM 661 O THR A 60 -0.174 -16.084 1.451 1.00 0.00 O ATOM 662 CB THR A 60 -2.532 -13.964 2.060 1.00 0.00 C ATOM 663 OG1 THR A 60 -2.666 -13.672 3.442 1.00 0.00 O ATOM 664 CG2 THR A 60 -3.106 -15.362 1.785 1.00 0.00 C ATOM 0 H THR A 60 -1.723 -12.312 0.366 1.00 0.00 H new ATOM 0 HA THR A 60 -0.444 -13.793 2.574 1.00 0.00 H new ATOM 0 HB THR A 60 -3.090 -13.251 1.454 1.00 0.00 H new ATOM 0 HG1 THR A 60 -3.609 -13.737 3.700 1.00 0.00 H new ATOM 0 HG21 THR A 60 -4.155 -15.389 2.080 1.00 0.00 H new ATOM 0 HG22 THR A 60 -3.022 -15.587 0.722 1.00 0.00 H new ATOM 0 HG23 THR A 60 -2.549 -16.103 2.358 1.00 0.00 H new ATOM 672 N ASN A 61 -0.576 -14.998 -0.400 1.00 0.00 N ATOM 673 CA ASN A 61 -0.127 -16.145 -1.244 1.00 0.00 C ATOM 674 C ASN A 61 1.293 -16.546 -0.851 1.00 0.00 C ATOM 675 O ASN A 61 1.823 -17.537 -1.311 1.00 0.00 O ATOM 676 CB ASN A 61 -0.135 -15.725 -2.709 1.00 0.00 C ATOM 677 CG ASN A 61 0.105 -16.948 -3.595 1.00 0.00 C ATOM 678 OD1 ASN A 61 -0.594 -17.936 -3.490 1.00 0.00 O ATOM 679 ND2 ASN A 61 1.071 -16.924 -4.473 1.00 0.00 N ATOM 0 H ASN A 61 -0.887 -14.177 -0.920 1.00 0.00 H new ATOM 0 HA ASN A 61 -0.801 -16.989 -1.094 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -1.090 -15.263 -2.960 1.00 0.00 H new ATOM 0 HB3 ASN A 61 0.637 -14.977 -2.887 1.00 0.00 H new ATOM 0 HD21 ASN A 61 1.238 -17.734 -5.070 1.00 0.00 H new ATOM 0 HD22 ASN A 61 1.659 -16.095 -4.562 1.00 0.00 H new ATOM 686 N ILE A 62 1.911 -15.772 -0.006 1.00 0.00 N ATOM 687 CA ILE A 62 3.309 -16.073 0.440 1.00 0.00 C ATOM 688 C ILE A 62 3.239 -16.660 1.844 1.00 0.00 C ATOM 689 O ILE A 62 4.176 -17.252 2.341 1.00 0.00 O ATOM 690 CB ILE A 62 4.131 -14.767 0.453 1.00 0.00 C ATOM 691 CG1 ILE A 62 3.592 -13.824 -0.625 1.00 0.00 C ATOM 692 CG2 ILE A 62 5.608 -15.067 0.172 1.00 0.00 C ATOM 693 CD1 ILE A 62 4.443 -12.554 -0.667 1.00 0.00 C ATOM 0 H ILE A 62 1.506 -14.930 0.403 1.00 0.00 H new ATOM 0 HA ILE A 62 3.787 -16.781 -0.237 1.00 0.00 H new ATOM 0 HB ILE A 62 4.045 -14.301 1.434 1.00 0.00 H new ATOM 0 HG12 ILE A 62 3.609 -14.318 -1.596 1.00 0.00 H new ATOM 0 HG13 ILE A 62 2.553 -13.571 -0.415 1.00 0.00 H new ATOM 0 HG21 ILE A 62 6.177 -14.137 0.184 1.00 0.00 H new ATOM 0 HG22 ILE A 62 5.995 -15.739 0.938 1.00 0.00 H new ATOM 0 HG23 ILE A 62 5.704 -15.538 -0.806 1.00 0.00 H new ATOM 0 HD11 ILE A 62 4.058 -11.883 -1.435 1.00 0.00 H new ATOM 0 HD12 ILE A 62 4.403 -12.057 0.302 1.00 0.00 H new ATOM 0 HD13 ILE A 62 5.476 -12.815 -0.898 1.00 0.00 H new ATOM 705 N THR A 63 2.111 -16.495 2.469 1.00 0.00 N ATOM 706 CA THR A 63 1.897 -17.026 3.849 1.00 0.00 C ATOM 707 C THR A 63 0.818 -18.102 3.771 1.00 0.00 C ATOM 708 O THR A 63 0.635 -18.896 4.672 1.00 0.00 O ATOM 709 CB THR A 63 1.482 -15.864 4.759 1.00 0.00 C ATOM 710 OG1 THR A 63 2.623 -15.401 5.467 1.00 0.00 O ATOM 711 CG2 THR A 63 0.397 -16.273 5.768 1.00 0.00 C ATOM 0 H THR A 63 1.308 -16.004 2.076 1.00 0.00 H new ATOM 0 HA THR A 63 2.803 -17.469 4.263 1.00 0.00 H new ATOM 0 HB THR A 63 1.068 -15.078 4.127 1.00 0.00 H new ATOM 0 HG1 THR A 63 2.366 -14.656 6.050 1.00 0.00 H new ATOM 0 HG21 THR A 63 0.137 -15.416 6.390 1.00 0.00 H new ATOM 0 HG22 THR A 63 -0.488 -16.615 5.232 1.00 0.00 H new ATOM 0 HG23 THR A 63 0.772 -17.079 6.399 1.00 0.00 H new ATOM 719 N TYR A 64 0.108 -18.121 2.685 1.00 0.00 N ATOM 720 CA TYR A 64 -0.974 -19.135 2.512 1.00 0.00 C ATOM 721 C TYR A 64 -0.407 -20.542 2.726 1.00 0.00 C ATOM 722 O TYR A 64 -1.131 -21.517 2.745 1.00 0.00 O ATOM 723 CB TYR A 64 -1.581 -19.022 1.101 1.00 0.00 C ATOM 724 CG TYR A 64 -0.698 -19.728 0.068 1.00 0.00 C ATOM 725 CD1 TYR A 64 0.694 -19.492 0.009 1.00 0.00 C ATOM 726 CD2 TYR A 64 -1.282 -20.630 -0.834 1.00 0.00 C ATOM 727 CE1 TYR A 64 1.475 -20.156 -0.946 1.00 0.00 C ATOM 728 CE2 TYR A 64 -0.495 -21.289 -1.785 1.00 0.00 C ATOM 729 CZ TYR A 64 0.881 -21.052 -1.841 1.00 0.00 C ATOM 730 OH TYR A 64 1.657 -21.704 -2.779 1.00 0.00 O ATOM 0 H TYR A 64 0.227 -17.477 1.903 1.00 0.00 H new ATOM 0 HA TYR A 64 -1.756 -18.950 3.249 1.00 0.00 H new ATOM 0 HB2 TYR A 64 -2.578 -19.461 1.094 1.00 0.00 H new ATOM 0 HB3 TYR A 64 -1.693 -17.972 0.832 1.00 0.00 H new ATOM 0 HD1 TYR A 64 1.155 -18.801 0.699 1.00 0.00 H new ATOM 0 HD2 TYR A 64 -2.345 -20.817 -0.794 1.00 0.00 H new ATOM 0 HE1 TYR A 64 2.539 -19.976 -0.991 1.00 0.00 H new ATOM 0 HE2 TYR A 64 -0.952 -21.982 -2.477 1.00 0.00 H new ATOM 0 HH TYR A 64 1.090 -22.291 -3.321 1.00 0.00 H new