USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 629 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 Set 1.1: A 22 THR OG1 : rot -41:sc= 0.613 USER MOD Set 1.2: A 25 ASN : amide:sc= 1.48 K(o=2.1,f=-5.5!) USER MOD Set 2.1: A 6 LYS NZ :NH3+ 179:sc= 1.3 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot -163:sc= 1.07 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 179:sc= 2.5 (180deg=2.44) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot -73:sc= 0.972 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= 1.27 (180deg=1.07) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.124) USER MOD Single : A 31 GLN : amide:sc= -0.0742 X(o=-0.074,f=-0.42) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.666 X(o=-0.67,f=-0.69) USER MOD Single : A 41 GLN : amide:sc= 0.763 K(o=0.76,f=-4.3!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0946 X(o=-0.095,f=-0.0092) USER MOD Single : A 55 THR OG1 : rot -72:sc= 1.28 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 80:sc= 1.04 USER MOD Single : A 60 ASN : amide:sc=-0.00372 X(o=-0.0037,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 86:sc= 1.19 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.686 X(o=-0.69,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.299 -7.086 -4.832 1.00 9.67 N ATOM 2 CA MET A 1 11.250 -7.437 -3.389 1.00 10.38 C ATOM 3 C MET A 1 9.837 -7.716 -2.829 1.00 9.62 C ATOM 4 O MET A 1 8.894 -7.034 -3.292 1.00 9.62 O ATOM 5 CB MET A 1 11.964 -6.247 -2.573 1.00 13.77 C ATOM 6 CG MET A 1 11.191 -4.992 -2.313 1.00 16.29 C ATOM 7 SD MET A 1 12.064 -3.718 -1.437 1.00 17.17 S ATOM 8 CE MET A 1 10.713 -2.499 -1.543 1.00 16.11 C ATOM 0 H1 MET A 1 12.284 -6.901 -5.111 1.00 9.67 H new ATOM 0 H2 MET A 1 10.923 -7.876 -5.394 1.00 9.67 H new ATOM 0 H3 MET A 1 10.725 -6.236 -5.002 1.00 9.67 H new ATOM 0 HA MET A 1 11.773 -8.386 -3.267 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.278 -6.648 -1.609 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.870 -5.972 -3.114 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.858 -4.588 -3.269 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.296 -5.249 -1.747 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.017 -1.575 -1.050 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.489 -2.295 -2.590 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.825 -2.897 -1.052 1.00 16.11 H new ATOM 20 N GLN A 2 9.661 -8.676 -1.967 1.00 9.27 N ATOM 21 CA GLN A 2 8.379 -9.079 -1.395 1.00 9.07 C ATOM 22 C GLN A 2 7.997 -8.064 -0.290 1.00 8.72 C ATOM 23 O GLN A 2 8.820 -7.644 0.507 1.00 8.22 O ATOM 24 CB GLN A 2 8.655 -10.392 -0.690 1.00 14.46 C ATOM 25 CG GLN A 2 7.345 -11.071 -0.299 1.00 17.01 C ATOM 26 CD GLN A 2 7.559 -12.585 0.032 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.139 -12.898 1.104 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.220 -13.445 -0.888 1.00 19.49 N ATOM 0 H GLN A 2 10.438 -9.236 -1.617 1.00 9.27 H new ATOM 0 HA GLN A 2 7.597 -9.142 -2.152 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.232 -11.048 -1.342 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.260 -10.215 0.199 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.916 -10.566 0.566 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.627 -10.974 -1.113 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.751 -13.126 -1.736 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.424 -14.436 -0.759 1.00 19.49 H new ATOM 37 N ILE A 3 6.712 -7.572 -0.276 1.00 5.87 N ATOM 38 CA ILE A 3 6.187 -6.756 0.747 1.00 5.07 C ATOM 39 C ILE A 3 4.836 -7.303 1.236 1.00 4.01 C ATOM 40 O ILE A 3 4.082 -7.898 0.513 1.00 4.61 O ATOM 41 CB ILE A 3 6.113 -5.228 0.445 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.144 -4.811 -0.665 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.538 -4.745 0.251 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.945 -3.294 -0.826 1.00 10.83 C ATOM 0 H ILE A 3 6.040 -7.768 -1.018 1.00 5.87 H new ATOM 0 HA ILE A 3 6.924 -6.816 1.547 1.00 5.07 H new ATOM 0 HB ILE A 3 5.655 -4.725 1.297 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.504 -5.216 -1.611 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.175 -5.270 -0.470 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.534 -3.676 0.037 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.112 -4.931 1.159 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.993 -5.280 -0.582 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.242 -3.103 -1.637 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.551 -2.878 0.101 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.901 -2.824 -1.057 1.00 10.83 H new ATOM 56 N PHE A 4 4.592 -7.209 2.553 1.00 4.55 N ATOM 57 CA PHE A 4 3.375 -7.696 3.206 1.00 4.68 C ATOM 58 C PHE A 4 2.422 -6.546 3.538 1.00 5.30 C ATOM 59 O PHE A 4 2.801 -5.481 4.032 1.00 5.58 O ATOM 60 CB PHE A 4 3.698 -8.325 4.595 1.00 4.83 C ATOM 61 CG PHE A 4 4.708 -9.519 4.388 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.535 -10.571 3.446 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.824 -9.575 5.212 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.493 -11.613 3.389 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.846 -10.494 5.037 1.00 10.61 C ATOM 66 CZ PHE A 4 6.615 -11.606 4.183 1.00 8.90 C ATOM 0 H PHE A 4 5.252 -6.783 3.204 1.00 4.55 H new ATOM 0 HA PHE A 4 2.938 -8.412 2.510 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.130 -7.575 5.258 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.784 -8.681 5.070 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.683 -10.575 2.782 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.899 -8.870 6.027 1.00 8.34 H new ATOM 0 HE1 PHE A 4 5.338 -12.434 2.704 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.795 -10.368 5.537 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.310 -12.432 4.158 1.00 8.90 H new ATOM 76 N VAL A 5 1.073 -6.679 3.404 1.00 4.44 N ATOM 77 CA VAL A 5 0.107 -5.606 3.519 1.00 3.87 C ATOM 78 C VAL A 5 -0.983 -6.239 4.353 1.00 4.93 C ATOM 79 O VAL A 5 -1.712 -7.065 3.833 1.00 6.84 O ATOM 80 CB VAL A 5 -0.377 -5.200 2.138 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.492 -4.154 2.379 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.815 -4.543 1.358 1.00 9.13 C ATOM 0 H VAL A 5 0.636 -7.579 3.206 1.00 4.44 H new ATOM 0 HA VAL A 5 0.490 -4.690 3.968 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.743 -6.046 1.557 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.888 -3.817 1.421 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.294 -4.605 2.964 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.081 -3.303 2.922 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.480 -4.247 0.364 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.164 -3.664 1.900 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.630 -5.261 1.267 1.00 9.13 H new ATOM 92 N LYS A 6 -1.138 -5.766 5.638 1.00 6.04 N ATOM 93 CA LYS A 6 -2.149 -6.152 6.527 1.00 6.12 C ATOM 94 C LYS A 6 -3.422 -5.546 6.190 1.00 6.57 C ATOM 95 O LYS A 6 -3.551 -4.327 6.207 1.00 5.76 O ATOM 96 CB LYS A 6 -1.747 -5.895 8.004 1.00 7.45 C ATOM 97 CG LYS A 6 -0.662 -6.937 8.407 1.00 11.12 C ATOM 98 CD LYS A 6 -1.105 -8.383 8.395 1.00 14.54 C ATOM 99 CE LYS A 6 0.011 -9.295 8.931 1.00 18.84 C ATOM 100 NZ LYS A 6 -0.321 -10.717 9.077 1.00 20.55 N ATOM 0 H LYS A 6 -0.502 -5.078 6.041 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.278 -7.229 6.421 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.362 -4.882 8.121 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.617 -5.983 8.655 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.187 -6.830 7.731 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -0.305 -6.694 9.408 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.001 -8.499 9.004 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.369 -8.680 7.380 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.870 -9.211 8.265 1.00 18.84 H new ATOM 0 HE3 LYS A 6 0.324 -8.916 9.904 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.511 -11.233 9.429 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -1.105 -10.823 9.752 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.604 -11.104 8.154 1.00 20.55 H new ATOM 114 N THR A 7 -4.475 -6.336 5.824 1.00 7.41 N ATOM 115 CA THR A 7 -5.807 -5.893 5.844 1.00 7.48 C ATOM 116 C THR A 7 -6.416 -5.596 7.197 1.00 8.75 C ATOM 117 O THR A 7 -5.759 -5.765 8.210 1.00 8.58 O ATOM 118 CB THR A 7 -6.780 -6.807 5.133 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.774 -8.013 5.858 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.429 -7.029 3.667 1.00 9.17 C ATOM 0 H THR A 7 -4.368 -7.301 5.511 1.00 7.41 H new ATOM 0 HA THR A 7 -5.681 -4.951 5.310 1.00 7.48 H new ATOM 0 HB THR A 7 -7.772 -6.357 5.107 1.00 9.61 H new ATOM 0 HG1 THR A 7 -5.936 -8.493 5.688 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.165 -7.693 3.213 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.432 -6.073 3.143 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.439 -7.480 3.594 1.00 9.17 H new ATOM 128 N LEU A 8 -7.651 -5.041 7.255 1.00 9.84 N ATOM 129 CA LEU A 8 -8.410 -4.718 8.481 1.00 14.15 C ATOM 130 C LEU A 8 -8.443 -5.773 9.567 1.00 17.37 C ATOM 131 O LEU A 8 -8.026 -5.609 10.678 1.00 17.01 O ATOM 132 CB LEU A 8 -9.864 -4.262 8.177 1.00 16.63 C ATOM 133 CG LEU A 8 -10.727 -3.635 9.320 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.189 -2.328 9.900 1.00 19.31 C ATOM 135 CD2 LEU A 8 -12.209 -3.403 8.954 1.00 18.59 C ATOM 0 H LEU A 8 -8.165 -4.797 6.409 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.823 -3.895 8.889 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.816 -3.534 7.367 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.405 -5.128 7.796 1.00 16.63 H new ATOM 0 HG LEU A 8 -10.655 -4.414 10.079 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.858 -1.975 10.685 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.197 -2.497 10.318 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.128 -1.578 9.111 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -12.730 -2.966 9.806 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -12.272 -2.725 8.103 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -12.673 -4.355 8.694 1.00 18.59 H new ATOM 147 N THR A 9 -8.775 -6.988 9.246 1.00 18.33 N ATOM 148 CA THR A 9 -8.713 -8.113 10.154 1.00 19.24 C ATOM 149 C THR A 9 -7.365 -8.819 10.115 1.00 19.48 C ATOM 150 O THR A 9 -7.123 -9.832 10.824 1.00 23.14 O ATOM 151 CB THR A 9 -9.733 -9.283 9.872 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.665 -9.724 8.467 1.00 20.24 O ATOM 153 CG2 THR A 9 -11.165 -8.713 10.104 1.00 19.70 C ATOM 0 H THR A 9 -9.109 -7.240 8.316 1.00 18.33 H new ATOM 0 HA THR A 9 -8.937 -7.625 11.103 1.00 19.24 H new ATOM 0 HB THR A 9 -9.498 -10.125 10.523 1.00 18.97 H new ATOM 0 HG1 THR A 9 -10.306 -10.451 8.321 1.00 20.24 H new ATOM 0 HG21 THR A 9 -11.902 -9.494 9.918 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.256 -8.365 11.133 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.340 -7.880 9.423 1.00 19.70 H new ATOM 161 N GLY A 10 -6.372 -8.288 9.417 1.00 19.43 N ATOM 162 CA GLY A 10 -5.049 -8.893 9.506 1.00 18.74 C ATOM 163 C GLY A 10 -4.711 -10.006 8.587 1.00 17.62 C ATOM 164 O GLY A 10 -3.566 -10.468 8.647 1.00 19.74 O ATOM 0 H GLY A 10 -6.447 -7.474 8.807 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -4.314 -8.103 9.353 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -4.920 -9.256 10.526 1.00 18.74 H new ATOM 168 N LYS A 11 -5.665 -10.362 7.701 1.00 13.56 N ATOM 169 CA LYS A 11 -5.398 -11.222 6.549 1.00 11.91 C ATOM 170 C LYS A 11 -4.274 -10.615 5.697 1.00 10.18 C ATOM 171 O LYS A 11 -4.366 -9.444 5.407 1.00 9.10 O ATOM 172 CB LYS A 11 -6.621 -11.509 5.686 1.00 13.43 C ATOM 173 CG LYS A 11 -6.345 -12.507 4.525 1.00 16.69 C ATOM 174 CD LYS A 11 -7.555 -12.538 3.586 1.00 17.92 C ATOM 175 CE LYS A 11 -7.553 -13.785 2.656 1.00 20.81 C ATOM 176 NZ LYS A 11 -8.719 -13.842 1.869 1.00 21.93 N ATOM 0 H LYS A 11 -6.636 -10.058 7.771 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.091 -12.187 6.953 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.414 -11.909 6.317 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.988 -10.572 5.268 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.452 -12.207 3.977 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.154 -13.503 4.924 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.471 -12.531 4.177 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.562 -11.634 2.977 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -6.677 -13.756 2.009 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.475 -14.690 3.259 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -8.686 -14.685 1.261 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.553 -13.894 2.488 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.780 -12.989 1.277 1.00 21.93 H new ATOM 190 N THR A 12 -3.211 -11.354 5.312 1.00 9.63 N ATOM 191 CA THR A 12 -2.036 -10.758 4.701 1.00 9.85 C ATOM 192 C THR A 12 -2.200 -10.738 3.163 1.00 11.66 C ATOM 193 O THR A 12 -2.425 -11.760 2.520 1.00 12.33 O ATOM 194 CB THR A 12 -0.685 -11.401 5.163 1.00 10.85 C ATOM 195 OG1 THR A 12 -0.606 -11.777 6.553 1.00 10.91 O ATOM 196 CG2 THR A 12 0.449 -10.514 4.789 1.00 9.63 C ATOM 0 H THR A 12 -3.157 -12.367 5.420 1.00 9.63 H new ATOM 0 HA THR A 12 -1.969 -9.729 5.056 1.00 9.85 H new ATOM 0 HB THR A 12 -0.627 -12.351 4.632 1.00 10.85 H new ATOM 0 HG1 THR A 12 0.332 -11.910 6.803 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.387 -10.966 5.113 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.465 -10.380 3.707 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.328 -9.545 5.273 1.00 9.63 H new ATOM 204 N ILE A 13 -2.103 -9.557 2.507 1.00 10.42 N ATOM 205 CA ILE A 13 -1.858 -9.513 1.034 1.00 11.84 C ATOM 206 C ILE A 13 -0.344 -9.456 0.893 1.00 10.55 C ATOM 207 O ILE A 13 0.391 -8.787 1.656 1.00 11.92 O ATOM 208 CB ILE A 13 -2.469 -8.194 0.423 1.00 14.86 C ATOM 209 CG1 ILE A 13 -4.039 -8.090 0.640 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.126 -7.945 -1.037 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.561 -6.704 0.268 1.00 16.46 C ATOM 0 H ILE A 13 -2.187 -8.643 2.953 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.306 -10.366 0.523 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.980 -7.403 0.991 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.542 -8.845 0.036 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -4.279 -8.304 1.682 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.591 -7.016 -1.367 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.044 -7.869 -1.149 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.497 -8.771 -1.644 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.639 -6.666 0.428 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -4.075 -5.953 0.891 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.343 -6.502 -0.781 1.00 16.46 H new ATOM 223 N THR A 14 0.250 -10.209 -0.051 1.00 9.39 N ATOM 224 CA THR A 14 1.717 -10.233 -0.248 1.00 9.63 C ATOM 225 C THR A 14 1.947 -9.758 -1.611 1.00 11.20 C ATOM 226 O THR A 14 1.307 -10.227 -2.546 1.00 11.63 O ATOM 227 CB THR A 14 2.464 -11.459 0.014 1.00 10.38 C ATOM 228 OG1 THR A 14 2.243 -11.901 1.364 1.00 16.30 O ATOM 229 CG2 THR A 14 3.945 -11.404 -0.156 1.00 11.66 C ATOM 0 H THR A 14 -0.263 -10.812 -0.693 1.00 9.39 H new ATOM 0 HA THR A 14 2.126 -9.599 0.539 1.00 9.63 H new ATOM 0 HB THR A 14 2.077 -12.133 -0.750 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.749 -12.725 1.525 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.374 -12.380 0.070 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.183 -11.132 -1.184 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.362 -10.659 0.522 1.00 11.66 H new ATOM 237 N LEU A 15 2.762 -8.690 -1.809 1.00 8.29 N ATOM 238 CA LEU A 15 3.096 -8.177 -3.133 1.00 9.03 C ATOM 239 C LEU A 15 4.513 -8.439 -3.585 1.00 8.59 C ATOM 240 O LEU A 15 5.325 -8.896 -2.757 1.00 7.79 O ATOM 241 CB LEU A 15 2.755 -6.674 -3.258 1.00 11.08 C ATOM 242 CG LEU A 15 1.278 -6.463 -2.888 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.017 -4.944 -2.745 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.212 -7.021 -3.878 1.00 15.27 C ATOM 0 H LEU A 15 3.198 -8.171 -1.046 1.00 8.29 H new ATOM 0 HA LEU A 15 2.467 -8.752 -3.812 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.395 -6.087 -2.600 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.941 -6.329 -4.275 1.00 11.08 H new ATOM 0 HG LEU A 15 1.151 -7.034 -1.968 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.028 -4.777 -2.482 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.657 -4.537 -1.962 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.237 -4.446 -3.689 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.786 -6.805 -3.498 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.339 -6.550 -4.853 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.337 -8.099 -3.977 1.00 15.27 H new ATOM 256 N GLU A 16 4.817 -8.072 -4.820 1.00 11.04 N ATOM 257 CA GLU A 16 6.198 -7.867 -5.314 1.00 11.50 C ATOM 258 C GLU A 16 6.276 -6.427 -5.678 1.00 10.13 C ATOM 259 O GLU A 16 5.322 -6.006 -6.306 1.00 9.83 O ATOM 260 CB GLU A 16 6.443 -8.900 -6.466 1.00 17.22 C ATOM 261 CG GLU A 16 7.714 -8.676 -7.298 1.00 23.33 C ATOM 262 CD GLU A 16 8.927 -9.353 -6.592 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.729 -10.523 -6.092 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.008 -8.746 -6.440 1.00 28.90 O ATOM 0 H GLU A 16 4.107 -7.901 -5.532 1.00 11.04 H new ATOM 0 HA GLU A 16 6.999 -8.055 -4.599 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.486 -9.899 -6.031 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.583 -8.881 -7.136 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.584 -9.091 -8.298 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.899 -7.609 -7.417 1.00 23.33 H new ATOM 271 N VAL A 17 7.424 -5.746 -5.359 1.00 8.99 N ATOM 272 CA VAL A 17 7.538 -4.310 -5.656 1.00 8.85 C ATOM 273 C VAL A 17 9.010 -4.087 -6.006 1.00 8.04 C ATOM 274 O VAL A 17 9.903 -4.870 -5.665 1.00 8.99 O ATOM 275 CB VAL A 17 7.200 -3.456 -4.493 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.630 -3.349 -4.262 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.892 -3.980 -3.201 1.00 10.54 C ATOM 0 H VAL A 17 8.242 -6.163 -4.915 1.00 8.99 H new ATOM 0 HA VAL A 17 6.846 -4.042 -6.454 1.00 8.85 H new ATOM 0 HB VAL A 17 7.572 -2.456 -4.718 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.432 -2.713 -3.399 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.161 -2.918 -5.146 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.220 -4.343 -4.082 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.629 -3.337 -2.361 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.559 -4.998 -2.997 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.973 -3.973 -3.339 1.00 10.54 H new ATOM 287 N GLU A 18 9.290 -2.897 -6.582 1.00 7.29 N ATOM 288 CA GLU A 18 10.636 -2.378 -6.917 1.00 7.08 C ATOM 289 C GLU A 18 10.836 -1.106 -6.076 1.00 6.45 C ATOM 290 O GLU A 18 9.801 -0.458 -5.745 1.00 5.28 O ATOM 291 CB GLU A 18 10.840 -1.973 -8.443 1.00 10.28 C ATOM 292 CG GLU A 18 10.796 -3.071 -9.497 1.00 12.65 C ATOM 293 CD GLU A 18 11.230 -2.574 -10.862 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.362 -2.096 -11.034 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.400 -2.651 -11.768 1.00 18.17 O ATOM 0 H GLU A 18 8.551 -2.242 -6.838 1.00 7.29 H new ATOM 0 HA GLU A 18 11.348 -3.178 -6.714 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.075 -1.239 -8.697 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.804 -1.471 -8.527 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.442 -3.893 -9.190 1.00 12.65 H new ATOM 0 HG3 GLU A 18 9.783 -3.469 -9.562 1.00 12.65 H new ATOM 302 N PRO A 19 12.059 -0.726 -5.613 1.00 7.24 N ATOM 303 CA PRO A 19 12.301 0.501 -4.814 1.00 7.07 C ATOM 304 C PRO A 19 11.690 1.743 -5.486 1.00 6.65 C ATOM 305 O PRO A 19 11.331 2.675 -4.808 1.00 6.37 O ATOM 306 CB PRO A 19 13.852 0.574 -4.670 1.00 7.61 C ATOM 307 CG PRO A 19 14.267 -0.931 -4.682 1.00 8.16 C ATOM 308 CD PRO A 19 13.294 -1.514 -5.751 1.00 7.49 C ATOM 0 HA PRO A 19 11.820 0.471 -3.836 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.310 1.127 -5.490 1.00 7.61 H new ATOM 0 HB3 PRO A 19 14.150 1.069 -3.746 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.312 -1.066 -4.962 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.135 -1.401 -3.707 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.710 -1.423 -6.754 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.107 -2.574 -5.578 1.00 7.49 H new ATOM 316 N SER A 20 11.705 1.803 -6.864 1.00 6.80 N ATOM 317 CA SER A 20 11.105 2.996 -7.589 1.00 6.28 C ATOM 318 C SER A 20 9.619 2.945 -7.799 1.00 8.45 C ATOM 319 O SER A 20 9.009 3.924 -8.286 1.00 7.26 O ATOM 320 CB SER A 20 11.719 3.213 -8.979 1.00 8.57 C ATOM 321 OG SER A 20 13.082 3.425 -8.803 1.00 11.13 O ATOM 0 H SER A 20 12.101 1.085 -7.470 1.00 6.80 H new ATOM 0 HA SER A 20 11.339 3.812 -6.905 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.545 2.345 -9.615 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.258 4.068 -9.473 1.00 8.57 H new ATOM 0 HG SER A 20 13.506 3.566 -9.675 1.00 11.13 H new ATOM 327 N ASP A 21 8.937 1.832 -7.542 1.00 7.50 N ATOM 328 CA ASP A 21 7.510 1.930 -7.617 1.00 7.70 C ATOM 329 C ASP A 21 6.843 2.841 -6.512 1.00 7.08 C ATOM 330 O ASP A 21 7.424 3.018 -5.402 1.00 8.11 O ATOM 331 CB ASP A 21 6.887 0.562 -7.257 1.00 11.00 C ATOM 332 CG ASP A 21 7.204 -0.521 -8.256 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.131 -0.188 -9.492 1.00 18.03 O ATOM 334 OD2 ASP A 21 7.362 -1.650 -7.859 1.00 14.36 O ATOM 0 H ASP A 21 9.326 0.921 -7.298 1.00 7.50 H new ATOM 0 HA ASP A 21 7.335 2.315 -8.622 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.245 0.255 -6.274 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.805 0.672 -7.182 1.00 11.00 H new ATOM 339 N THR A 22 5.776 3.581 -6.893 1.00 5.37 N ATOM 340 CA THR A 22 5.053 4.492 -6.050 1.00 6.01 C ATOM 341 C THR A 22 3.812 3.858 -5.362 1.00 8.01 C ATOM 342 O THR A 22 3.290 2.804 -5.724 1.00 8.11 O ATOM 343 CB THR A 22 4.542 5.762 -6.683 1.00 8.92 C ATOM 344 OG1 THR A 22 3.778 5.423 -7.867 1.00 10.22 O ATOM 345 CG2 THR A 22 5.654 6.540 -7.402 1.00 9.65 C ATOM 0 H THR A 22 5.400 3.540 -7.840 1.00 5.37 H new ATOM 0 HA THR A 22 5.846 4.742 -5.345 1.00 6.01 H new ATOM 0 HB THR A 22 4.041 6.294 -5.874 1.00 8.92 H new ATOM 0 HG1 THR A 22 4.231 4.703 -8.353 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.238 7.446 -7.842 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.432 6.808 -6.687 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.083 5.919 -8.188 1.00 9.65 H new ATOM 353 N ILE A 23 3.249 4.525 -4.295 1.00 8.32 N ATOM 354 CA ILE A 23 2.189 3.991 -3.477 1.00 9.92 C ATOM 355 C ILE A 23 0.927 3.910 -4.341 1.00 10.01 C ATOM 356 O ILE A 23 0.025 3.097 -4.095 1.00 8.71 O ATOM 357 CB ILE A 23 1.946 4.867 -2.262 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.199 4.943 -1.376 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.690 4.489 -1.518 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.852 3.599 -1.000 1.00 12.30 C ATOM 0 H ILE A 23 3.549 5.456 -4.007 1.00 8.32 H new ATOM 0 HA ILE A 23 2.464 3.002 -3.111 1.00 9.92 H new ATOM 0 HB ILE A 23 1.760 5.882 -2.613 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.943 5.554 -1.887 1.00 11.38 H new ATOM 0 HG13 ILE A 23 2.936 5.465 -0.456 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.564 5.147 -0.658 1.00 10.90 H new ATOM 0 HG22 ILE A 23 -0.170 4.590 -2.181 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.766 3.457 -1.177 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.726 3.781 -0.374 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.135 2.987 -0.453 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.158 3.077 -1.907 1.00 12.30 H new ATOM 372 N GLU A 24 0.852 4.663 -5.483 1.00 9.54 N ATOM 373 CA GLU A 24 -0.170 4.593 -6.523 1.00 11.81 C ATOM 374 C GLU A 24 -0.069 3.202 -7.212 1.00 11.14 C ATOM 375 O GLU A 24 -1.029 2.455 -7.465 1.00 10.62 O ATOM 376 CB GLU A 24 0.012 5.760 -7.514 1.00 19.24 C ATOM 377 CG GLU A 24 -1.170 6.010 -8.446 1.00 27.76 C ATOM 378 CD GLU A 24 -0.925 7.151 -9.405 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.019 7.021 -10.214 1.00 36.51 O ATOM 380 OE2 GLU A 24 -1.622 8.186 -9.474 1.00 34.80 O ATOM 0 H GLU A 24 1.556 5.370 -5.693 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.170 4.694 -6.100 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.206 6.670 -6.947 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.897 5.567 -8.120 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.379 5.103 -9.013 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.058 6.225 -7.851 1.00 27.76 H new ATOM 387 N ASN A 25 1.155 2.751 -7.474 1.00 9.43 N ATOM 388 CA ASN A 25 1.467 1.493 -8.110 1.00 10.96 C ATOM 389 C ASN A 25 1.246 0.323 -7.150 1.00 9.68 C ATOM 390 O ASN A 25 0.717 -0.748 -7.498 1.00 9.33 O ATOM 391 CB ASN A 25 2.922 1.525 -8.778 1.00 16.78 C ATOM 392 CG ASN A 25 3.290 2.629 -9.705 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.317 3.293 -9.482 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.471 2.836 -10.779 1.00 24.70 N ATOM 0 H ASN A 25 1.990 3.285 -7.233 1.00 9.43 H new ATOM 0 HA ASN A 25 0.773 1.333 -8.935 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.651 1.525 -7.968 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.050 0.589 -9.321 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.689 3.570 -11.453 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.641 2.257 -10.907 1.00 24.70 H new ATOM 401 N VAL A 26 1.435 0.579 -5.787 1.00 6.52 N ATOM 402 CA VAL A 26 1.175 -0.362 -4.769 1.00 5.53 C ATOM 403 C VAL A 26 -0.341 -0.800 -4.661 1.00 4.42 C ATOM 404 O VAL A 26 -0.695 -1.951 -4.683 1.00 3.40 O ATOM 405 CB VAL A 26 1.784 -0.098 -3.404 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.469 -1.192 -2.335 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.344 -0.020 -3.656 1.00 8.12 C ATOM 0 H VAL A 26 1.777 1.473 -5.434 1.00 6.52 H new ATOM 0 HA VAL A 26 1.740 -1.217 -5.141 1.00 5.53 H new ATOM 0 HB VAL A 26 1.360 0.816 -2.989 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.942 -0.924 -1.390 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.391 -1.263 -2.194 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.854 -2.154 -2.674 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.856 0.169 -2.713 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.693 -0.964 -4.075 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.560 0.788 -4.355 1.00 8.12 H new ATOM 417 N LYS A 27 -1.179 0.200 -4.769 1.00 2.64 N ATOM 418 CA LYS A 27 -2.596 0.120 -5.004 1.00 4.14 C ATOM 419 C LYS A 27 -3.109 -0.622 -6.186 1.00 5.58 C ATOM 420 O LYS A 27 -4.131 -1.307 -6.052 1.00 4.11 O ATOM 421 CB LYS A 27 -3.312 1.471 -4.929 1.00 3.97 C ATOM 422 CG LYS A 27 -3.142 2.196 -3.587 1.00 7.45 C ATOM 423 CD LYS A 27 -3.651 3.651 -3.647 1.00 9.02 C ATOM 424 CE LYS A 27 -3.658 4.332 -2.278 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.322 5.639 -2.326 1.00 15.47 N ATOM 0 H LYS A 27 -0.862 1.166 -4.688 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.846 -0.519 -4.157 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.938 2.113 -5.727 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.375 1.318 -5.115 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.683 1.654 -2.811 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -2.090 2.192 -3.303 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.023 4.223 -4.329 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.660 3.662 -4.058 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -4.165 3.692 -1.556 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.633 4.457 -1.928 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.974 6.234 -1.548 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.114 6.101 -3.234 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.350 5.510 -2.230 1.00 15.47 H new ATOM 439 N ALA A 28 -2.369 -0.496 -7.272 1.00 6.61 N ATOM 440 CA ALA A 28 -2.661 -1.174 -8.531 1.00 7.74 C ATOM 441 C ALA A 28 -2.514 -2.639 -8.374 1.00 9.17 C ATOM 442 O ALA A 28 -3.294 -3.418 -8.946 1.00 11.45 O ATOM 443 CB ALA A 28 -1.755 -0.501 -9.656 1.00 7.68 C ATOM 0 H ALA A 28 -1.534 0.089 -7.309 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.698 -1.052 -8.845 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.947 -0.984 -10.614 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.994 0.560 -9.730 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.703 -0.618 -9.395 1.00 7.68 H new ATOM 449 N LYS A 29 -1.463 -3.062 -7.726 1.00 8.96 N ATOM 450 CA LYS A 29 -1.142 -4.405 -7.372 1.00 7.90 C ATOM 451 C LYS A 29 -2.167 -5.092 -6.417 1.00 6.92 C ATOM 452 O LYS A 29 -2.652 -6.232 -6.607 1.00 6.87 O ATOM 453 CB LYS A 29 0.328 -4.518 -6.804 1.00 10.28 C ATOM 454 CG LYS A 29 1.399 -3.970 -7.732 1.00 14.94 C ATOM 455 CD LYS A 29 2.823 -4.090 -7.121 1.00 19.69 C ATOM 456 CE LYS A 29 3.921 -3.431 -7.977 1.00 22.63 C ATOM 457 NZ LYS A 29 3.959 -4.099 -9.293 1.00 24.98 N ATOM 0 H LYS A 29 -0.748 -2.409 -7.406 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.204 -4.961 -8.307 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.380 -3.986 -5.854 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.545 -5.566 -6.596 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.366 -4.507 -8.680 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.187 -2.924 -7.951 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.824 -3.634 -6.131 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.063 -5.145 -6.986 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.718 -2.367 -8.099 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.888 -3.516 -7.482 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.781 -3.759 -9.831 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.035 -5.127 -9.158 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.088 -3.882 -9.818 1.00 24.98 H new ATOM 471 N ILE A 30 -2.612 -4.322 -5.385 1.00 4.57 N ATOM 472 CA ILE A 30 -3.673 -4.661 -4.490 1.00 5.58 C ATOM 473 C ILE A 30 -5.036 -4.852 -5.205 1.00 7.26 C ATOM 474 O ILE A 30 -5.796 -5.792 -4.970 1.00 9.46 O ATOM 475 CB ILE A 30 -3.637 -3.753 -3.280 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.390 -4.042 -2.423 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.975 -3.885 -2.501 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.361 -3.340 -1.131 1.00 2.00 C ATOM 0 H ILE A 30 -2.199 -3.413 -5.174 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.515 -5.661 -4.087 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.547 -2.711 -3.588 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.331 -5.115 -2.240 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.502 -3.766 -2.992 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.954 -3.232 -1.628 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.803 -3.598 -3.149 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.108 -4.918 -2.179 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.449 -3.602 -0.595 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.385 -2.264 -1.301 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.227 -3.633 -0.538 1.00 2.00 H new ATOM 490 N GLN A 31 -5.346 -3.934 -6.214 1.00 7.06 N ATOM 491 CA GLN A 31 -6.532 -4.068 -7.052 1.00 8.67 C ATOM 492 C GLN A 31 -6.497 -5.389 -7.832 1.00 10.90 C ATOM 493 O GLN A 31 -7.475 -6.103 -8.054 1.00 9.63 O ATOM 494 CB GLN A 31 -6.616 -2.950 -8.159 1.00 9.12 C ATOM 495 CG GLN A 31 -7.867 -3.008 -9.042 1.00 10.76 C ATOM 496 CD GLN A 31 -8.191 -1.882 -10.023 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.381 -0.999 -10.236 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.392 -2.007 -10.691 1.00 14.76 N ATOM 0 H GLN A 31 -4.773 -3.119 -6.431 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.376 -4.004 -6.366 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.577 -1.975 -7.673 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.735 -3.024 -8.797 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.806 -3.929 -9.622 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.724 -3.107 -8.376 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.026 -2.773 -10.462 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.646 -1.334 -11.414 1.00 14.76 H new ATOM 507 N ASP A 32 -5.329 -5.788 -8.341 1.00 10.93 N ATOM 508 CA ASP A 32 -5.104 -6.985 -9.098 1.00 14.01 C ATOM 509 C ASP A 32 -5.374 -8.308 -8.305 1.00 14.04 C ATOM 510 O ASP A 32 -5.900 -9.271 -8.786 1.00 13.39 O ATOM 511 CB ASP A 32 -3.624 -6.916 -9.649 1.00 18.01 C ATOM 512 CG ASP A 32 -3.410 -7.798 -10.824 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.098 -7.614 -11.868 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.454 -8.648 -10.779 1.00 26.29 O ATOM 0 H ASP A 32 -4.477 -5.241 -8.219 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.826 -7.025 -9.914 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.390 -5.888 -9.924 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.932 -7.199 -8.856 1.00 18.01 H new ATOM 519 N LYS A 33 -4.916 -8.295 -7.042 1.00 14.22 N ATOM 520 CA LYS A 33 -5.121 -9.318 -6.067 1.00 14.00 C ATOM 521 C LYS A 33 -6.558 -9.446 -5.498 1.00 12.37 C ATOM 522 O LYS A 33 -7.239 -10.532 -5.575 1.00 12.17 O ATOM 523 CB LYS A 33 -4.207 -9.226 -4.781 1.00 18.62 C ATOM 524 CG LYS A 33 -2.662 -9.168 -4.905 1.00 24.00 C ATOM 525 CD LYS A 33 -2.028 -10.207 -5.863 1.00 27.61 C ATOM 526 CE LYS A 33 -0.527 -9.934 -5.964 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.039 -10.819 -7.003 1.00 30.06 N ATOM 0 H LYS A 33 -4.366 -7.517 -6.679 1.00 14.22 H new ATOM 0 HA LYS A 33 -4.867 -10.178 -6.686 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.517 -8.338 -4.231 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.446 -10.087 -4.157 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.380 -8.170 -5.241 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.230 -9.304 -3.913 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.204 -11.217 -5.493 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.490 -10.143 -6.848 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.334 -8.891 -6.215 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.028 -10.131 -5.015 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.985 -10.682 -7.123 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.227 -11.806 -6.735 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.524 -10.605 -7.898 1.00 30.06 H new ATOM 541 N GLU A 34 -7.150 -8.333 -5.051 1.00 10.11 N ATOM 542 CA GLU A 34 -8.428 -8.353 -4.251 1.00 10.07 C ATOM 543 C GLU A 34 -9.527 -7.526 -4.873 1.00 9.32 C ATOM 544 O GLU A 34 -10.620 -7.461 -4.280 1.00 11.61 O ATOM 545 CB GLU A 34 -8.062 -7.683 -2.849 1.00 14.77 C ATOM 546 CG GLU A 34 -7.125 -8.478 -1.931 1.00 18.75 C ATOM 547 CD GLU A 34 -7.521 -9.989 -1.789 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.719 -10.241 -1.494 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.642 -10.805 -1.900 1.00 25.19 O ATOM 0 H GLU A 34 -6.782 -7.396 -5.218 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.792 -9.378 -4.184 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.605 -6.713 -3.044 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.990 -7.495 -2.309 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.108 -8.412 -2.318 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.121 -8.017 -0.943 1.00 18.75 H new ATOM 556 N GLY A 35 -9.290 -6.899 -6.076 1.00 7.22 N ATOM 557 CA GLY A 35 -10.388 -6.212 -6.836 1.00 6.29 C ATOM 558 C GLY A 35 -10.821 -4.895 -6.305 1.00 6.93 C ATOM 559 O GLY A 35 -11.803 -4.370 -6.801 1.00 7.41 O ATOM 0 H GLY A 35 -8.376 -6.857 -6.526 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.060 -6.076 -7.866 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.254 -6.874 -6.862 1.00 6.29 H new ATOM 563 N ILE A 36 -10.113 -4.321 -5.286 1.00 5.86 N ATOM 564 CA ILE A 36 -10.491 -3.061 -4.643 1.00 6.07 C ATOM 565 C ILE A 36 -10.098 -1.894 -5.472 1.00 6.36 C ATOM 566 O ILE A 36 -8.930 -1.804 -5.848 1.00 6.18 O ATOM 567 CB ILE A 36 -9.871 -2.956 -3.274 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.996 -4.294 -2.512 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.492 -1.812 -2.437 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.100 -4.398 -1.306 1.00 9.49 C ATOM 0 H ILE A 36 -9.265 -4.735 -4.900 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.576 -3.056 -4.540 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.816 -2.724 -3.422 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.031 -4.425 -2.195 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.766 -5.112 -3.195 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.013 -1.776 -1.459 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.341 -0.862 -2.950 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.560 -1.991 -2.312 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.247 -5.366 -0.826 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.060 -4.301 -1.616 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.344 -3.603 -0.602 1.00 9.49 H new ATOM 582 N PRO A 37 -10.971 -0.906 -5.817 1.00 8.65 N ATOM 583 CA PRO A 37 -10.486 0.316 -6.453 1.00 9.18 C ATOM 584 C PRO A 37 -9.377 1.043 -5.772 1.00 9.85 C ATOM 585 O PRO A 37 -9.495 1.200 -4.567 1.00 8.51 O ATOM 586 CB PRO A 37 -11.737 1.175 -6.484 1.00 11.42 C ATOM 587 CG PRO A 37 -12.833 0.120 -6.616 1.00 9.27 C ATOM 588 CD PRO A 37 -12.431 -0.988 -5.697 1.00 8.33 C ATOM 0 HA PRO A 37 -10.031 0.077 -7.414 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.848 1.769 -5.577 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.735 1.871 -7.323 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.805 0.527 -6.339 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.917 -0.233 -7.644 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.774 -0.826 -4.675 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.821 -1.955 -6.015 1.00 8.33 H new ATOM 596 N PRO A 38 -8.338 1.458 -6.465 1.00 8.71 N ATOM 597 CA PRO A 38 -7.327 2.363 -5.843 1.00 9.08 C ATOM 598 C PRO A 38 -7.833 3.613 -5.196 1.00 9.28 C ATOM 599 O PRO A 38 -7.268 4.020 -4.199 1.00 6.50 O ATOM 600 CB PRO A 38 -6.321 2.556 -6.955 1.00 10.31 C ATOM 601 CG PRO A 38 -6.344 1.303 -7.767 1.00 10.81 C ATOM 602 CD PRO A 38 -7.867 0.993 -7.775 1.00 12.00 C ATOM 0 HA PRO A 38 -6.891 1.919 -4.948 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.580 3.420 -7.567 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.325 2.738 -6.551 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.947 1.453 -8.771 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.761 0.503 -7.310 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.375 1.513 -8.588 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -8.056 -0.072 -7.911 1.00 12.00 H new ATOM 610 N ASP A 39 -8.935 4.221 -5.711 1.00 11.20 N ATOM 611 CA ASP A 39 -9.551 5.349 -5.085 1.00 14.96 C ATOM 612 C ASP A 39 -10.133 5.067 -3.690 1.00 13.99 C ATOM 613 O ASP A 39 -10.132 5.883 -2.771 1.00 13.75 O ATOM 614 CB ASP A 39 -10.672 5.938 -5.984 1.00 24.16 C ATOM 615 CG ASP A 39 -10.987 7.395 -5.592 1.00 31.06 C ATOM 616 OD1 ASP A 39 -10.135 8.266 -5.821 1.00 35.55 O ATOM 617 OD2 ASP A 39 -12.147 7.677 -5.196 1.00 34.22 O ATOM 0 H ASP A 39 -9.395 3.920 -6.570 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.741 6.067 -4.953 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.364 5.897 -7.029 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.572 5.331 -5.893 1.00 24.16 H new ATOM 622 N GLN A 40 -10.684 3.936 -3.495 1.00 11.60 N ATOM 623 CA GLN A 40 -11.006 3.488 -2.166 1.00 10.76 C ATOM 624 C GLN A 40 -9.887 3.154 -1.315 1.00 8.01 C ATOM 625 O GLN A 40 -9.906 3.506 -0.117 1.00 8.96 O ATOM 626 CB GLN A 40 -11.862 2.215 -2.324 1.00 11.14 C ATOM 627 CG GLN A 40 -12.550 1.727 -0.988 1.00 14.85 C ATOM 628 CD GLN A 40 -13.380 0.485 -1.299 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.314 -0.474 -0.558 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.148 0.514 -2.324 1.00 18.16 N ATOM 0 H GLN A 40 -10.932 3.282 -4.237 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.503 4.325 -1.675 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.634 2.400 -3.070 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.232 1.413 -2.709 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.796 1.500 -0.234 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.184 2.514 -0.578 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.172 1.341 -2.920 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.736 -0.290 -2.544 1.00 18.16 H new ATOM 639 N GLN A 41 -8.822 2.517 -1.788 1.00 6.52 N ATOM 640 CA GLN A 41 -7.639 2.273 -0.992 1.00 3.87 C ATOM 641 C GLN A 41 -6.902 3.479 -0.475 1.00 4.79 C ATOM 642 O GLN A 41 -6.831 4.496 -1.144 1.00 6.34 O ATOM 643 CB GLN A 41 -6.656 1.460 -1.804 1.00 4.20 C ATOM 644 CG GLN A 41 -7.081 0.055 -2.308 1.00 3.20 C ATOM 645 CD GLN A 41 -5.996 -0.456 -3.206 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.848 -0.511 -2.814 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.385 -0.928 -4.415 1.00 7.13 N ATOM 0 H GLN A 41 -8.761 2.156 -2.740 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.021 1.760 -0.109 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.379 2.053 -2.676 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.755 1.336 -1.203 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.232 -0.623 -1.468 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.027 0.112 -2.846 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.362 -0.859 -4.699 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.701 -1.353 -5.041 1.00 7.13 H new ATOM 656 N ARG A 42 -6.339 3.360 0.707 1.00 5.73 N ATOM 657 CA ARG A 42 -5.286 4.188 1.327 1.00 6.97 C ATOM 658 C ARG A 42 -4.334 3.271 2.043 1.00 7.15 C ATOM 659 O ARG A 42 -4.603 2.063 2.190 1.00 7.33 O ATOM 660 CB ARG A 42 -5.906 5.217 2.295 1.00 13.23 C ATOM 661 CG ARG A 42 -6.480 6.464 1.642 1.00 21.27 C ATOM 662 CD ARG A 42 -6.617 7.640 2.661 1.00 26.14 C ATOM 663 NE ARG A 42 -7.060 8.768 1.807 1.00 32.26 N ATOM 664 CZ ARG A 42 -6.830 10.029 2.204 1.00 34.32 C ATOM 665 NH1 ARG A 42 -6.624 10.306 3.457 1.00 35.30 N ATOM 666 NH2 ARG A 42 -6.821 11.013 1.268 1.00 36.39 N ATOM 0 H ARG A 42 -6.625 2.609 1.335 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.748 4.751 0.564 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.698 4.727 2.861 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.143 5.521 3.012 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.838 6.771 0.817 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.457 6.235 1.217 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.343 7.415 3.442 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.671 7.856 3.158 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.536 8.587 0.924 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -6.636 9.560 4.153 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -6.450 11.269 3.745 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -6.987 10.786 0.288 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -6.648 11.979 1.545 1.00 36.39 H new ATOM 680 N LEU A 43 -3.102 3.747 2.361 1.00 4.65 N ATOM 681 CA LEU A 43 -2.006 2.893 2.771 1.00 3.51 C ATOM 682 C LEU A 43 -1.267 3.509 3.953 1.00 5.56 C ATOM 683 O LEU A 43 -1.149 4.766 4.040 1.00 4.19 O ATOM 684 CB LEU A 43 -1.171 2.559 1.544 1.00 3.74 C ATOM 685 CG LEU A 43 -0.184 1.395 1.590 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.843 0.174 2.133 1.00 9.55 C ATOM 687 CD2 LEU A 43 0.439 1.009 0.186 1.00 6.41 C ATOM 0 H LEU A 43 -2.862 4.738 2.334 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.349 1.934 3.160 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.862 2.367 0.723 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.606 3.454 1.282 1.00 3.74 H new ATOM 0 HG LEU A 43 0.624 1.745 2.232 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.125 -0.646 2.159 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -1.203 0.373 3.142 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -1.684 -0.100 1.496 1.00 9.55 H new ATOM 0 HD21 LEU A 43 1.128 0.174 0.311 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.358 0.722 -0.499 1.00 6.41 H new ATOM 0 HD23 LEU A 43 0.977 1.865 -0.221 1.00 6.41 H new ATOM 699 N ILE A 44 -0.730 2.623 4.864 1.00 4.58 N ATOM 700 CA ILE A 44 -0.028 3.045 6.090 1.00 5.55 C ATOM 701 C ILE A 44 1.304 2.296 6.109 1.00 5.46 C ATOM 702 O ILE A 44 1.401 1.101 5.790 1.00 6.04 O ATOM 703 CB ILE A 44 -0.797 2.701 7.370 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.136 3.477 7.358 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.088 3.009 8.714 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.123 4.967 7.432 1.00 13.90 C ATOM 0 H ILE A 44 -0.782 1.611 4.752 1.00 4.58 H new ATOM 0 HA ILE A 44 0.087 4.129 6.072 1.00 5.55 H new ATOM 0 HB ILE A 44 -0.907 1.617 7.342 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.666 3.200 6.447 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.731 3.114 8.196 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.736 2.720 9.542 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.845 2.448 8.770 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.126 4.076 8.776 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.147 5.341 7.412 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -1.640 5.281 8.357 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -1.573 5.369 6.581 1.00 13.90 H new ATOM 718 N PHE A 45 2.434 2.995 6.502 1.00 6.75 N ATOM 719 CA PHE A 45 3.691 2.382 6.893 1.00 4.70 C ATOM 720 C PHE A 45 4.024 2.806 8.331 1.00 6.34 C ATOM 721 O PHE A 45 4.351 3.944 8.639 1.00 5.45 O ATOM 722 CB PHE A 45 4.810 2.662 5.884 1.00 5.51 C ATOM 723 CG PHE A 45 6.079 1.845 6.239 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.052 0.450 6.298 1.00 6.86 C ATOM 725 CD2 PHE A 45 7.229 2.586 6.705 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.192 -0.301 6.698 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.263 1.853 7.205 1.00 6.64 C ATOM 728 CZ PHE A 45 8.327 0.443 7.100 1.00 6.84 C ATOM 0 H PHE A 45 2.459 4.014 6.544 1.00 6.75 H new ATOM 0 HA PHE A 45 3.591 1.297 6.882 1.00 4.70 H new ATOM 0 HB2 PHE A 45 4.474 2.405 4.879 1.00 5.51 H new ATOM 0 HB3 PHE A 45 5.045 3.726 5.879 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.144 -0.071 6.034 1.00 6.86 H new ATOM 0 HD2 PHE A 45 7.267 3.664 6.659 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.191 -1.381 6.695 1.00 6.68 H new ATOM 0 HE2 PHE A 45 9.069 2.371 7.703 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.250 -0.070 7.329 1.00 6.84 H new ATOM 738 N ALA A 46 4.071 1.859 9.277 1.00 6.53 N ATOM 739 CA ALA A 46 4.509 1.995 10.673 1.00 7.15 C ATOM 740 C ALA A 46 3.846 3.086 11.521 1.00 9.00 C ATOM 741 O ALA A 46 4.478 3.783 12.353 1.00 11.15 O ATOM 742 CB ALA A 46 6.040 1.965 10.648 1.00 8.99 C ATOM 0 H ALA A 46 3.781 0.903 9.070 1.00 6.53 H new ATOM 0 HA ALA A 46 4.131 1.153 11.253 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.422 2.063 11.664 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.379 1.020 10.222 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.410 2.790 10.040 1.00 8.99 H new ATOM 748 N GLY A 47 2.534 3.256 11.427 1.00 9.35 N ATOM 749 CA GLY A 47 1.822 4.391 12.018 1.00 11.68 C ATOM 750 C GLY A 47 1.718 5.611 11.229 1.00 11.14 C ATOM 751 O GLY A 47 1.057 6.544 11.661 1.00 13.93 O ATOM 0 H GLY A 47 1.924 2.605 10.934 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.812 4.063 12.262 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.312 4.641 12.959 1.00 11.68 H new ATOM 755 N LYS A 48 2.311 5.725 10.027 1.00 10.47 N ATOM 756 CA LYS A 48 2.265 6.965 9.182 1.00 8.82 C ATOM 757 C LYS A 48 1.462 6.805 7.874 1.00 7.68 C ATOM 758 O LYS A 48 1.585 5.693 7.312 1.00 6.47 O ATOM 759 CB LYS A 48 3.727 7.233 8.752 1.00 9.74 C ATOM 760 CG LYS A 48 3.854 8.494 7.894 1.00 14.14 C ATOM 761 CD LYS A 48 5.235 9.105 7.740 1.00 16.32 C ATOM 762 CE LYS A 48 5.251 10.439 6.973 1.00 20.04 C ATOM 763 NZ LYS A 48 6.628 10.949 6.923 1.00 23.92 N ATOM 0 H LYS A 48 2.841 4.966 9.600 1.00 10.47 H new ATOM 0 HA LYS A 48 1.791 7.753 9.768 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.352 7.334 9.639 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.103 6.376 8.193 1.00 9.74 H new ATOM 0 HG2 LYS A 48 3.477 8.262 6.898 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.196 9.254 8.315 1.00 14.14 H new ATOM 0 HD2 LYS A 48 5.663 9.263 8.730 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.880 8.394 7.223 1.00 16.32 H new ATOM 0 HE2 LYS A 48 4.866 10.297 5.963 1.00 20.04 H new ATOM 0 HE3 LYS A 48 4.600 11.162 7.463 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 6.646 11.851 6.406 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.978 11.098 7.891 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.236 10.259 6.437 1.00 23.92 H new ATOM 777 N GLN A 49 0.589 7.787 7.432 1.00 8.89 N ATOM 778 CA GLN A 49 -0.173 7.881 6.192 1.00 7.18 C ATOM 779 C GLN A 49 0.791 8.020 4.972 1.00 8.23 C ATOM 780 O GLN A 49 1.810 8.716 5.004 1.00 9.70 O ATOM 781 CB GLN A 49 -1.136 9.161 6.187 1.00 11.67 C ATOM 782 CG GLN A 49 -2.220 9.071 7.256 1.00 15.82 C ATOM 783 CD GLN A 49 -3.246 10.196 7.150 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.436 9.879 7.114 1.00 23.23 O ATOM 785 NE2 GLN A 49 -2.736 11.428 7.047 1.00 20.67 N ATOM 0 H GLN A 49 0.408 8.600 8.021 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.768 6.971 6.120 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.542 10.061 6.349 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.602 9.259 5.207 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.729 8.111 7.171 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.756 9.100 8.242 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -1.727 11.567 7.092 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.356 12.228 6.924 1.00 20.67 H new ATOM 794 N LEU A 50 0.509 7.374 3.857 1.00 6.51 N ATOM 795 CA LEU A 50 1.362 7.294 2.683 1.00 7.41 C ATOM 796 C LEU A 50 0.719 7.995 1.458 1.00 8.27 C ATOM 797 O LEU A 50 -0.457 7.805 1.189 1.00 8.34 O ATOM 798 CB LEU A 50 1.683 5.903 2.221 1.00 7.13 C ATOM 799 CG LEU A 50 2.238 4.933 3.275 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.511 3.617 2.501 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.456 5.533 3.980 1.00 9.11 C ATOM 0 H LEU A 50 -0.366 6.864 3.738 1.00 6.51 H new ATOM 0 HA LEU A 50 2.277 7.782 3.020 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.776 5.467 1.802 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.407 5.973 1.409 1.00 7.13 H new ATOM 0 HG LEU A 50 1.547 4.735 4.094 1.00 7.53 H new ATOM 0 HD11 LEU A 50 2.911 2.869 3.185 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.581 3.251 2.066 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.233 3.805 1.707 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.831 4.828 4.722 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.236 5.738 3.247 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.170 6.461 4.474 1.00 9.11 H new ATOM 813 N GLU A 51 1.445 8.732 0.655 1.00 9.43 N ATOM 814 CA GLU A 51 0.979 9.511 -0.463 1.00 11.90 C ATOM 815 C GLU A 51 1.417 8.950 -1.783 1.00 11.49 C ATOM 816 O GLU A 51 2.589 8.577 -1.977 1.00 9.88 O ATOM 817 CB GLU A 51 1.488 11.001 -0.378 1.00 16.56 C ATOM 818 CG GLU A 51 1.015 11.651 0.967 1.00 26.06 C ATOM 819 CD GLU A 51 1.049 13.133 1.018 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.837 13.724 -0.091 1.00 32.13 O ATOM 821 OE2 GLU A 51 1.351 13.736 2.105 1.00 33.44 O ATOM 0 H GLU A 51 2.455 8.808 0.776 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.109 9.476 -0.405 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.576 11.027 -0.442 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.106 11.574 -1.223 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.005 11.323 1.167 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.638 11.265 1.774 1.00 26.06 H new ATOM 828 N ASP A 52 0.476 8.956 -2.727 1.00 12.71 N ATOM 829 CA ASP A 52 0.382 8.208 -3.951 1.00 16.56 C ATOM 830 C ASP A 52 1.498 8.432 -4.847 1.00 15.83 C ATOM 831 O ASP A 52 1.951 7.471 -5.444 1.00 17.21 O ATOM 832 CB ASP A 52 -0.975 8.471 -4.693 1.00 21.05 C ATOM 833 CG ASP A 52 -2.119 8.088 -3.735 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.453 8.959 -2.893 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.818 7.011 -3.934 1.00 28.37 O ATOM 0 H ASP A 52 -0.334 9.568 -2.624 1.00 12.71 H new ATOM 0 HA ASP A 52 0.418 7.160 -3.653 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.055 9.519 -4.983 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.030 7.882 -5.608 1.00 21.05 H new ATOM 840 N GLY A 53 1.994 9.669 -4.918 1.00 15.00 N ATOM 841 CA GLY A 53 3.097 10.092 -5.815 1.00 11.77 C ATOM 842 C GLY A 53 4.449 9.791 -5.231 1.00 11.10 C ATOM 843 O GLY A 53 5.447 10.134 -5.846 1.00 11.25 O ATOM 0 H GLY A 53 1.637 10.432 -4.342 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.997 9.586 -6.775 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.016 11.162 -6.008 1.00 11.77 H new ATOM 847 N ARG A 54 4.529 9.270 -3.992 1.00 8.53 N ATOM 848 CA ARG A 54 5.809 9.034 -3.296 1.00 9.05 C ATOM 849 C ARG A 54 6.218 7.529 -3.472 1.00 8.96 C ATOM 850 O ARG A 54 5.344 6.720 -3.742 1.00 11.60 O ATOM 851 CB ARG A 54 5.736 9.252 -1.791 1.00 7.97 C ATOM 852 CG ARG A 54 5.421 10.834 -1.522 1.00 9.62 C ATOM 853 CD ARG A 54 6.631 11.725 -1.836 1.00 12.20 C ATOM 854 NE ARG A 54 6.139 13.137 -1.617 1.00 18.23 N ATOM 855 CZ ARG A 54 6.963 14.222 -1.547 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.276 14.262 -1.868 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.329 15.415 -1.455 1.00 23.38 N ATOM 0 H ARG A 54 3.710 9.001 -3.446 1.00 8.53 H new ATOM 0 HA ARG A 54 6.515 9.741 -3.732 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.956 8.629 -1.353 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.676 8.965 -1.319 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.574 11.144 -2.135 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.129 10.973 -0.481 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.472 11.494 -1.183 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.974 11.580 -2.861 1.00 12.20 H new ATOM 0 HE ARG A 54 5.135 13.287 -1.516 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.745 13.420 -2.202 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.797 15.134 -1.776 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.310 15.451 -1.442 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.871 16.277 -1.398 1.00 23.38 H new ATOM 871 N THR A 55 7.516 7.202 -3.339 1.00 9.05 N ATOM 872 CA THR A 55 8.015 5.832 -3.547 1.00 9.03 C ATOM 873 C THR A 55 8.238 5.100 -2.247 1.00 8.15 C ATOM 874 O THR A 55 8.302 5.517 -1.087 1.00 5.91 O ATOM 875 CB THR A 55 9.236 5.700 -4.422 1.00 11.15 C ATOM 876 OG1 THR A 55 10.439 6.264 -3.921 1.00 11.95 O ATOM 877 CG2 THR A 55 8.893 6.403 -5.721 1.00 11.71 C ATOM 0 H THR A 55 8.242 7.873 -3.087 1.00 9.05 H new ATOM 0 HA THR A 55 7.203 5.363 -4.102 1.00 9.03 H new ATOM 0 HB THR A 55 9.448 4.634 -4.508 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.385 7.242 -3.964 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.742 6.343 -6.402 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.027 5.923 -6.177 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.663 7.449 -5.519 1.00 11.71 H new ATOM 885 N LEU A 56 8.308 3.752 -2.428 1.00 6.91 N ATOM 886 CA LEU A 56 8.774 2.868 -1.354 1.00 8.29 C ATOM 887 C LEU A 56 10.118 3.296 -0.771 1.00 8.05 C ATOM 888 O LEU A 56 10.302 3.296 0.453 1.00 10.17 O ATOM 889 CB LEU A 56 8.811 1.403 -1.804 1.00 6.60 C ATOM 890 CG LEU A 56 7.415 0.889 -2.228 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.510 -0.165 -3.355 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.676 0.304 -1.045 1.00 8.64 C ATOM 0 H LEU A 56 8.051 3.274 -3.292 1.00 6.91 H new ATOM 0 HA LEU A 56 8.042 2.959 -0.551 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.504 1.298 -2.639 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.193 0.784 -0.992 1.00 6.60 H new ATOM 0 HG LEU A 56 6.861 1.747 -2.609 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.509 -0.501 -3.624 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.991 0.277 -4.227 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.097 -1.016 -3.009 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.697 -0.051 -1.367 1.00 8.64 H new ATOM 0 HD22 LEU A 56 7.247 -0.529 -0.635 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.551 1.070 -0.279 1.00 8.64 H new ATOM 904 N SER A 57 11.127 3.753 -1.617 1.00 8.92 N ATOM 905 CA SER A 57 12.386 4.323 -1.163 1.00 9.00 C ATOM 906 C SER A 57 12.206 5.534 -0.271 1.00 9.44 C ATOM 907 O SER A 57 12.857 5.762 0.735 1.00 10.91 O ATOM 908 CB SER A 57 13.225 4.654 -2.321 1.00 10.32 C ATOM 909 OG SER A 57 14.634 4.757 -1.926 1.00 13.59 O ATOM 0 H SER A 57 11.048 3.717 -2.633 1.00 8.92 H new ATOM 0 HA SER A 57 12.879 3.567 -0.552 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.112 3.889 -3.089 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.895 5.596 -2.759 1.00 10.32 H new ATOM 0 HG SER A 57 15.178 4.977 -2.711 1.00 13.59 H new ATOM 915 N ASP A 58 11.207 6.344 -0.615 1.00 9.11 N ATOM 916 CA ASP A 58 10.937 7.588 0.116 1.00 7.91 C ATOM 917 C ASP A 58 10.447 7.435 1.535 1.00 9.12 C ATOM 918 O ASP A 58 10.776 8.224 2.405 1.00 8.61 O ATOM 919 CB ASP A 58 9.923 8.467 -0.667 1.00 8.41 C ATOM 920 CG ASP A 58 10.456 9.017 -2.014 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.455 9.751 -1.889 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.976 8.688 -3.076 1.00 11.70 O ATOM 0 H ASP A 58 10.571 6.165 -1.392 1.00 9.11 H new ATOM 0 HA ASP A 58 11.916 8.061 0.192 1.00 7.91 H new ATOM 0 HB2 ASP A 58 9.025 7.880 -0.859 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.627 9.306 -0.038 1.00 8.41 H new ATOM 927 N TYR A 59 9.717 6.316 1.822 1.00 7.97 N ATOM 928 CA TYR A 59 9.263 5.960 3.189 1.00 8.45 C ATOM 929 C TYR A 59 10.189 5.020 3.809 1.00 10.98 C ATOM 930 O TYR A 59 9.878 4.468 4.875 1.00 12.95 O ATOM 931 CB TYR A 59 7.860 5.323 2.977 1.00 7.94 C ATOM 932 CG TYR A 59 6.833 6.296 2.520 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.409 7.308 3.396 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.231 6.237 1.244 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.527 8.299 3.014 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.249 7.229 0.873 1.00 6.52 C ATOM 937 CZ TYR A 59 5.019 8.287 1.727 1.00 6.76 C ATOM 938 OH TYR A 59 3.993 9.174 1.525 1.00 7.63 O ATOM 0 H TYR A 59 9.431 5.643 1.111 1.00 7.97 H new ATOM 0 HA TYR A 59 9.222 6.820 3.857 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.941 4.520 2.244 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.530 4.870 3.912 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.787 7.311 4.408 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.503 5.455 0.550 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.238 9.073 3.710 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.705 7.144 -0.056 1.00 6.52 H new ATOM 0 HH TYR A 59 4.360 10.072 1.388 1.00 7.63 H new ATOM 948 N ASN A 60 11.345 4.721 3.166 1.00 12.38 N ATOM 949 CA ASN A 60 12.411 3.799 3.477 1.00 13.94 C ATOM 950 C ASN A 60 11.956 2.343 3.676 1.00 14.16 C ATOM 951 O ASN A 60 12.396 1.707 4.621 1.00 14.26 O ATOM 952 CB ASN A 60 13.222 4.345 4.726 1.00 19.23 C ATOM 953 CG ASN A 60 13.949 5.663 4.449 1.00 22.65 C ATOM 954 OD1 ASN A 60 14.738 5.909 3.545 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.605 6.678 5.224 1.00 24.09 N ATOM 0 H ASN A 60 11.558 5.205 2.294 1.00 12.38 H new ATOM 0 HA ASN A 60 13.062 3.753 2.604 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.537 4.485 5.562 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.950 3.594 5.033 1.00 19.23 H new ATOM 0 HD21 ASN A 60 13.994 7.605 5.052 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.951 6.533 5.993 1.00 24.09 H new ATOM 962 N ILE A 61 11.091 1.809 2.789 1.00 11.08 N ATOM 963 CA ILE A 61 10.506 0.484 2.906 1.00 11.78 C ATOM 964 C ILE A 61 11.442 -0.496 2.245 1.00 13.74 C ATOM 965 O ILE A 61 11.827 -0.340 1.074 1.00 14.60 O ATOM 966 CB ILE A 61 9.129 0.564 2.226 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.199 1.401 3.100 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.569 -0.860 2.071 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.881 1.725 2.444 1.00 11.42 C ATOM 0 H ILE A 61 10.781 2.310 1.956 1.00 11.08 H new ATOM 0 HA ILE A 61 10.369 0.148 3.934 1.00 11.78 H new ATOM 0 HB ILE A 61 9.213 1.026 1.242 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.010 0.866 4.031 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.702 2.331 3.364 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.592 -0.816 1.590 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.249 -1.454 1.460 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.469 -1.321 3.054 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.273 2.322 3.124 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.059 2.288 1.528 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.356 0.800 2.205 1.00 11.42 H new ATOM 981 N GLN A 62 11.773 -1.517 2.999 1.00 13.97 N ATOM 982 CA GLN A 62 12.639 -2.559 2.583 1.00 15.52 C ATOM 983 C GLN A 62 11.974 -3.853 2.306 1.00 13.94 C ATOM 984 O GLN A 62 10.861 -4.124 2.772 1.00 12.15 O ATOM 985 CB GLN A 62 13.741 -2.616 3.669 1.00 19.53 C ATOM 986 CG GLN A 62 14.881 -3.621 3.479 1.00 26.38 C ATOM 987 CD GLN A 62 15.931 -3.393 4.598 1.00 30.61 C ATOM 988 OE1 GLN A 62 16.034 -4.152 5.545 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.809 -2.387 4.462 1.00 32.71 N ATOM 0 H GLN A 62 11.426 -1.636 3.951 1.00 13.97 H new ATOM 0 HA GLN A 62 13.062 -2.346 1.601 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.181 -1.622 3.752 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.260 -2.832 4.623 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.498 -4.641 3.521 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.339 -3.493 2.498 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.732 -1.746 3.673 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.554 -2.264 5.148 1.00 32.71 H new ATOM 998 N LYS A 63 12.656 -4.771 1.547 1.00 11.73 N ATOM 999 CA LYS A 63 12.109 -6.205 1.411 1.00 11.97 C ATOM 1000 C LYS A 63 11.596 -6.826 2.670 1.00 10.41 C ATOM 1001 O LYS A 63 12.096 -6.651 3.769 1.00 9.59 O ATOM 1002 CB LYS A 63 13.262 -6.975 0.712 1.00 13.73 C ATOM 1003 CG LYS A 63 14.488 -7.208 1.659 1.00 16.98 C ATOM 1004 CD LYS A 63 15.649 -7.895 0.935 1.00 20.19 C ATOM 1005 CE LYS A 63 15.269 -9.358 0.401 1.00 23.42 C ATOM 1006 NZ LYS A 63 16.458 -10.122 -0.002 1.00 25.97 N ATOM 0 H LYS A 63 13.524 -4.585 1.045 1.00 11.73 H new ATOM 0 HA LYS A 63 11.190 -6.229 0.826 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.891 -7.937 0.360 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.586 -6.418 -0.167 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.825 -6.251 2.058 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.179 -7.817 2.509 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.964 -7.277 0.094 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.500 -7.970 1.612 1.00 20.19 H new ATOM 0 HE2 LYS A 63 14.736 -9.902 1.181 1.00 23.42 H new ATOM 0 HE3 LYS A 63 14.590 -9.270 -0.447 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 16.168 -11.062 -0.341 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.954 -9.617 -0.764 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 17.095 -10.229 0.813 1.00 25.97 H new ATOM 1020 N GLU A 64 10.437 -7.657 2.526 1.00 10.04 N ATOM 1021 CA GLU A 64 9.762 -8.376 3.616 1.00 10.94 C ATOM 1022 C GLU A 64 9.159 -7.424 4.712 1.00 9.74 C ATOM 1023 O GLU A 64 8.792 -7.870 5.808 1.00 9.42 O ATOM 1024 CB GLU A 64 10.558 -9.566 4.198 1.00 18.31 C ATOM 1025 CG GLU A 64 10.907 -10.478 3.050 1.00 24.16 C ATOM 1026 CD GLU A 64 11.830 -11.662 3.399 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.827 -11.508 4.143 1.00 31.72 O ATOM 1028 OE2 GLU A 64 11.487 -12.803 2.897 1.00 32.61 O ATOM 0 H GLU A 64 9.990 -7.808 1.622 1.00 10.04 H new ATOM 0 HA GLU A 64 8.905 -8.847 3.134 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.461 -9.216 4.699 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.966 -10.096 4.943 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.983 -10.873 2.629 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.385 -9.885 2.270 1.00 24.16 H new ATOM 1035 N SER A 65 9.042 -6.113 4.429 1.00 6.85 N ATOM 1036 CA SER A 65 8.358 -5.171 5.272 1.00 6.90 C ATOM 1037 C SER A 65 6.934 -5.429 5.441 1.00 4.72 C ATOM 1038 O SER A 65 6.245 -6.018 4.571 1.00 3.91 O ATOM 1039 CB SER A 65 8.369 -3.719 4.701 1.00 7.28 C ATOM 1040 OG SER A 65 9.706 -3.225 4.866 1.00 10.56 O ATOM 0 H SER A 65 9.435 -5.692 3.587 1.00 6.85 H new ATOM 0 HA SER A 65 8.910 -5.281 6.206 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.081 -3.714 3.650 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.655 -3.089 5.231 1.00 7.28 H new ATOM 0 HG SER A 65 10.253 -3.499 4.101 1.00 10.56 H new ATOM 1046 N THR A 66 6.389 -5.021 6.644 1.00 4.48 N ATOM 1047 CA THR A 66 4.965 -5.080 6.890 1.00 3.80 C ATOM 1048 C THR A 66 4.432 -3.632 6.784 1.00 4.60 C ATOM 1049 O THR A 66 5.022 -2.642 7.235 1.00 5.33 O ATOM 1050 CB THR A 66 4.572 -5.644 8.299 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.045 -6.973 8.432 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.046 -5.645 8.522 1.00 3.40 C ATOM 0 H THR A 66 6.937 -4.659 7.424 1.00 4.48 H new ATOM 0 HA THR A 66 4.534 -5.764 6.159 1.00 3.80 H new ATOM 0 HB THR A 66 5.029 -4.992 9.043 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.799 -7.321 9.314 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.823 -6.044 9.511 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.667 -4.626 8.448 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.568 -6.266 7.764 1.00 3.40 H new ATOM 1060 N LEU A 67 3.339 -3.528 6.041 1.00 4.17 N ATOM 1061 CA LEU A 67 2.604 -2.345 5.667 1.00 3.85 C ATOM 1062 C LEU A 67 1.165 -2.653 6.103 1.00 3.80 C ATOM 1063 O LEU A 67 0.767 -3.761 6.342 1.00 5.54 O ATOM 1064 CB LEU A 67 2.576 -2.163 4.148 1.00 7.18 C ATOM 1065 CG LEU A 67 3.831 -1.556 3.518 1.00 9.67 C ATOM 1066 CD1 LEU A 67 5.079 -2.459 3.585 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.530 -1.050 2.147 1.00 11.66 C ATOM 0 H LEU A 67 2.906 -4.364 5.648 1.00 4.17 H new ATOM 0 HA LEU A 67 3.045 -1.453 6.111 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.399 -3.136 3.689 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.725 -1.531 3.894 1.00 7.18 H new ATOM 0 HG LEU A 67 4.113 -0.702 4.134 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.921 -1.951 3.116 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.318 -2.672 4.627 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.881 -3.393 3.060 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.432 -0.621 1.711 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.182 -1.874 1.523 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.755 -0.285 2.203 1.00 11.66 H new ATOM 1079 N HIS A 68 0.288 -1.600 6.192 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.098 -1.807 6.538 1.00 4.17 C ATOM 1081 C HIS A 68 -2.075 -1.194 5.571 1.00 5.32 C ATOM 1082 O HIS A 68 -2.027 0.013 5.366 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.479 -1.259 7.949 1.00 5.57 C ATOM 1084 CG HIS A 68 -1.115 -2.302 9.007 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.099 -2.744 9.271 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -1.899 -3.027 9.913 1.00 12.79 C ATOM 1087 CE1 HIS A 68 0.041 -3.688 10.253 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.160 -3.812 10.770 1.00 16.30 N ATOM 0 H HIS A 68 0.543 -0.627 6.026 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.179 -2.894 6.512 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.952 -0.325 8.145 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.545 -1.038 7.991 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -2.978 -2.976 9.937 1.00 12.79 H new ATOM 0 HE1 HIS A 68 0.892 -4.272 10.572 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.463 -4.345 11.585 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.030 -1.901 4.942 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.085 -1.346 4.065 1.00 3.97 C ATOM 1098 C LEU A 69 -5.234 -0.868 4.936 1.00 5.07 C ATOM 1099 O LEU A 69 -5.634 -1.505 5.885 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.527 -2.427 3.058 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.611 -2.039 2.050 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.020 -1.020 0.998 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.151 -3.229 1.307 1.00 9.96 C ATOM 0 H LEU A 69 -3.094 -2.915 5.032 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.716 -0.495 3.492 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.648 -2.751 2.501 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.882 -3.289 3.622 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.426 -1.588 2.616 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.795 -0.746 0.282 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.670 -0.126 1.514 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.186 -1.484 0.471 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.917 -2.902 0.604 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.342 -3.715 0.762 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.586 -3.934 2.016 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.691 0.380 4.648 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.790 0.969 5.312 1.00 6.26 C ATOM 1117 C VAL A 70 -7.579 1.476 4.172 1.00 9.22 C ATOM 1118 O VAL A 70 -7.189 2.254 3.265 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.292 1.987 6.353 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -5.591 1.179 7.518 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.369 3.097 5.809 1.00 8.54 C ATOM 0 H VAL A 70 -5.274 0.977 3.934 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.412 0.324 5.933 1.00 6.26 H new ATOM 0 HB VAL A 70 -7.164 2.537 6.708 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -5.226 1.874 8.274 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.310 0.495 7.970 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -4.754 0.610 7.114 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.077 3.759 6.624 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -4.479 2.647 5.370 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -5.899 3.670 5.048 1.00 8.54 H new ATOM 1131 N LEU A 71 -8.856 1.036 4.079 1.00 12.71 N ATOM 1132 CA LEU A 71 -9.809 1.510 3.100 1.00 16.06 C ATOM 1133 C LEU A 71 -10.623 2.695 3.639 1.00 18.09 C ATOM 1134 O LEU A 71 -11.284 2.595 4.689 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.771 0.359 2.536 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.038 -0.854 2.084 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.977 -2.057 1.859 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.135 -0.576 0.887 1.00 19.57 C ATOM 0 H LEU A 71 -9.241 0.328 4.704 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.217 1.854 2.252 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.482 0.077 3.313 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.351 0.756 1.703 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.374 -1.138 2.901 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.394 -2.917 1.530 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.487 -2.300 2.791 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.714 -1.805 1.097 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.623 -1.493 0.597 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.737 -0.217 0.053 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.398 0.181 1.155 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.638 3.784 2.844 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.283 5.025 3.135 1.00 25.83 C ATOM 1152 C ARG A 72 -12.798 4.879 3.402 1.00 27.74 C ATOM 1153 O ARG A 72 -13.511 3.992 2.893 1.00 30.65 O ATOM 1154 CB ARG A 72 -10.906 6.044 2.026 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.329 7.487 2.249 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.103 8.458 1.088 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.516 9.897 1.412 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.663 10.874 0.500 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.007 10.839 -0.671 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.400 11.944 0.861 1.00 35.02 N ATOM 0 H ARG A 72 -10.167 3.794 1.939 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.918 5.416 4.085 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -9.824 6.023 1.899 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.344 5.703 1.088 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.390 7.496 2.498 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -10.794 7.867 3.119 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.049 8.444 0.811 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.665 8.113 0.220 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.692 10.131 2.389 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.383 10.061 -0.883 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -11.133 11.591 -1.349 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.817 11.986 1.791 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.541 12.711 0.204 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.309 5.718 4.385 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.718 5.683 4.707 1.00 30.76 C ATOM 1176 C LEU A 73 -15.455 6.561 3.690 1.00 32.18 C ATOM 1177 O LEU A 73 -15.000 7.684 3.317 1.00 32.31 O ATOM 1178 CB LEU A 73 -15.066 6.106 6.200 1.00 30.53 C ATOM 1179 CG LEU A 73 -14.662 5.256 7.423 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -13.234 4.842 7.625 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -15.232 5.744 8.744 1.00 29.11 C ATOM 0 H LEU A 73 -12.757 6.386 4.924 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.048 4.646 4.644 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -14.633 7.095 6.352 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -16.149 6.222 6.246 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.148 4.336 7.097 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -13.152 4.252 8.538 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -12.905 4.244 6.775 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -12.606 5.729 7.709 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.898 5.089 9.549 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -14.887 6.760 8.936 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.321 5.734 8.696 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.623 6.105 3.211 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.393 6.745 2.181 1.00 35.33 C ATOM 1195 C ARG A 74 -17.804 8.185 2.468 1.00 36.22 C ATOM 1196 O ARG A 74 -17.843 8.986 1.566 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.673 5.896 1.861 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.548 4.450 1.290 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.256 4.453 -0.225 1.00 39.75 C ATOM 1200 NE ARG A 74 -18.004 3.044 -0.789 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.678 2.755 -2.082 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -17.383 3.738 -2.918 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.601 1.526 -2.556 1.00 41.93 N ATOM 0 H ARG A 74 -17.056 5.248 3.556 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.722 6.797 1.324 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.251 5.828 2.783 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.270 6.470 1.152 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -17.751 3.921 1.812 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.471 3.903 1.481 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.097 4.904 -0.751 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.385 5.078 -0.421 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.088 2.260 -0.142 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.400 4.705 -2.594 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -17.138 3.528 -3.886 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.790 0.731 -1.945 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -17.352 1.371 -3.533 1.00 41.93 H new ATOM 1217 N GLY A 75 -18.202 8.550 3.692 1.00 36.31 N ATOM 1218 CA GLY A 75 -18.505 9.967 4.132 1.00 36.07 C ATOM 1219 C GLY A 75 -17.347 10.769 4.580 1.00 36.16 C ATOM 1220 O GLY A 75 -17.541 11.906 4.978 1.00 36.26 O ATOM 0 H GLY A 75 -18.333 7.871 4.442 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -18.984 10.489 3.304 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -19.230 9.927 4.945 1.00 36.07 H new ATOM 1224 N GLY A 76 -16.184 10.178 4.538 1.00 36.05 N ATOM 1225 CA GLY A 76 -14.912 10.852 5.012 1.00 36.19 C ATOM 1226 C GLY A 76 -13.840 10.851 3.849 1.00 36.20 C ATOM 1227 O GLY A 76 -14.122 11.479 2.811 1.00 0.00 O ATOM 1228 OXT GLY A 76 -12.786 10.180 3.913 1.00 0.00 O ATOM 0 H GLY A 76 -16.046 9.230 4.187 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.125 11.875 5.322 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -14.517 10.331 5.884 1.00 36.19 H new TER 1232 GLY A 76