USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 55 THR OG1 : rot 117:sc= 0.853 USER MOD Set 1.2: A 57 SER OG : rot -73:sc= 1.11 USER MOD Set 2.1: A 7 THR OG1 : rot -69:sc= 1.75 USER MOD Set 2.2: A 9 THR OG1 : rot -31:sc= 0.977 USER MOD Set 3.1: A 6 LYS NZ :NH3+ 172:sc= 0.495 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot 139:sc= 0.462 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -164:sc= 2.5 (180deg=2.36) USER MOD Single : A 2 GLN : amide:sc=-0.00487 X(o=-0.0049,f=-0.077) USER MOD Single : A 11 LYS NZ :NH3+ 150:sc= 1.02 (180deg=-0.156!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0.00355 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.24 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.068) USER MOD Single : A 27 LYS NZ :NH3+ -154:sc= 1.4 (180deg=1.14) USER MOD Single : A 29 LYS NZ :NH3+ 169:sc= 1.3 (180deg=1.12) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 33 LYS NZ :NH3+ -110:sc= 0.113 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 41 GLN : amide:sc= 0.435 K(o=0.44,f=-3.6!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0389 K(o=-0.039,f=-2.9!) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.54 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.278 X(o=-0.28,f=-0.76) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 140:sc= 0 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.129 K(o=0.13,f=-0.54) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.177 -7.503 -5.135 1.00 9.67 N ATOM 2 CA MET A 1 11.384 -7.783 -3.716 1.00 10.38 C ATOM 3 C MET A 1 10.040 -7.991 -3.071 1.00 9.62 C ATOM 4 O MET A 1 9.025 -7.570 -3.707 1.00 9.62 O ATOM 5 CB MET A 1 12.221 -6.749 -2.878 1.00 13.77 C ATOM 6 CG MET A 1 11.528 -5.362 -2.498 1.00 16.29 C ATOM 7 SD MET A 1 12.469 -4.094 -1.722 1.00 17.17 S ATOM 8 CE MET A 1 11.425 -2.669 -2.182 1.00 16.11 C ATOM 0 H1 MET A 1 12.074 -7.624 -5.647 1.00 9.67 H new ATOM 0 H2 MET A 1 10.468 -8.160 -5.519 1.00 9.67 H new ATOM 0 H3 MET A 1 10.841 -6.525 -5.251 1.00 9.67 H new ATOM 0 HA MET A 1 12.013 -8.673 -3.704 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.524 -7.237 -1.951 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.132 -6.527 -3.434 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.114 -4.944 -3.416 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.686 -5.588 -1.843 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.859 -1.755 -1.778 1.00 16.11 H new ATOM 0 HE2 MET A 1 11.369 -2.595 -3.268 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.423 -2.806 -1.775 1.00 16.11 H new ATOM 20 N GLN A 2 9.976 -8.591 -1.877 1.00 9.27 N ATOM 21 CA GLN A 2 8.716 -9.012 -1.313 1.00 9.07 C ATOM 22 C GLN A 2 8.463 -8.166 -0.088 1.00 8.72 C ATOM 23 O GLN A 2 9.283 -8.032 0.834 1.00 8.22 O ATOM 24 CB GLN A 2 8.799 -10.515 -0.882 1.00 14.46 C ATOM 25 CG GLN A 2 7.556 -11.159 -0.232 1.00 17.01 C ATOM 26 CD GLN A 2 7.612 -12.690 -0.248 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.729 -13.284 0.802 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.526 -13.283 -1.473 1.00 19.49 N ATOM 0 H GLN A 2 10.788 -8.790 -1.293 1.00 9.27 H new ATOM 0 HA GLN A 2 7.917 -8.898 -2.046 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.053 -11.101 -1.765 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.629 -10.615 -0.183 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.468 -10.813 0.798 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.661 -10.826 -0.758 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.429 -12.710 -2.311 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.559 -14.299 -1.551 1.00 19.49 H new ATOM 37 N ILE A 3 7.219 -7.714 0.026 1.00 5.87 N ATOM 38 CA ILE A 3 6.637 -7.131 1.192 1.00 5.07 C ATOM 39 C ILE A 3 5.284 -7.771 1.501 1.00 4.01 C ATOM 40 O ILE A 3 4.712 -8.494 0.688 1.00 4.61 O ATOM 41 CB ILE A 3 6.600 -5.644 1.124 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.614 -5.157 0.047 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.980 -4.974 0.962 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.379 -3.651 0.164 1.00 10.83 C ATOM 0 H ILE A 3 6.562 -7.756 -0.753 1.00 5.87 H new ATOM 0 HA ILE A 3 7.283 -7.352 2.041 1.00 5.07 H new ATOM 0 HB ILE A 3 6.241 -5.324 2.102 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.005 -5.392 -0.943 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.667 -5.686 0.150 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.857 -3.892 0.922 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.613 -5.236 1.810 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.447 -5.321 0.040 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.679 -3.331 -0.608 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.966 -3.422 1.146 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.325 -3.124 0.037 1.00 10.83 H new ATOM 56 N PHE A 4 4.736 -7.462 2.688 1.00 4.55 N ATOM 57 CA PHE A 4 3.561 -7.956 3.298 1.00 4.68 C ATOM 58 C PHE A 4 2.653 -6.818 3.664 1.00 5.30 C ATOM 59 O PHE A 4 3.136 -5.728 3.952 1.00 5.58 O ATOM 60 CB PHE A 4 3.946 -8.701 4.572 1.00 4.83 C ATOM 61 CG PHE A 4 5.156 -9.610 4.404 1.00 7.97 C ATOM 62 CD1 PHE A 4 5.134 -10.692 3.485 1.00 6.69 C ATOM 63 CD2 PHE A 4 6.225 -9.485 5.277 1.00 8.34 C ATOM 64 CE1 PHE A 4 6.263 -11.491 3.349 1.00 9.10 C ATOM 65 CE2 PHE A 4 7.327 -10.308 5.184 1.00 10.61 C ATOM 66 CZ PHE A 4 7.427 -11.297 4.168 1.00 8.90 C ATOM 0 H PHE A 4 5.188 -6.773 3.289 1.00 4.55 H new ATOM 0 HA PHE A 4 3.047 -8.620 2.603 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.153 -7.976 5.359 1.00 4.83 H new ATOM 0 HB3 PHE A 4 3.097 -9.298 4.905 1.00 4.83 H new ATOM 0 HD1 PHE A 4 4.250 -10.892 2.898 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.194 -8.727 6.046 1.00 8.34 H new ATOM 0 HE1 PHE A 4 6.265 -12.278 2.609 1.00 9.10 H new ATOM 0 HE2 PHE A 4 8.130 -10.199 5.897 1.00 10.61 H new ATOM 0 HZ PHE A 4 8.329 -11.872 4.020 1.00 8.90 H new ATOM 76 N VAL A 5 1.319 -6.949 3.570 1.00 4.44 N ATOM 77 CA VAL A 5 0.323 -5.923 3.718 1.00 3.87 C ATOM 78 C VAL A 5 -0.841 -6.395 4.558 1.00 4.93 C ATOM 79 O VAL A 5 -1.483 -7.281 4.069 1.00 6.84 O ATOM 80 CB VAL A 5 -0.184 -5.448 2.345 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.327 -4.367 2.437 1.00 5.28 C ATOM 82 CG2 VAL A 5 1.007 -4.823 1.631 1.00 9.13 C ATOM 0 H VAL A 5 0.896 -7.856 3.372 1.00 4.44 H new ATOM 0 HA VAL A 5 0.798 -5.086 4.230 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.605 -6.306 1.820 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.636 -4.078 1.433 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.180 -4.784 2.973 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.957 -3.491 2.969 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.697 -4.469 0.648 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.383 -3.984 2.217 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.795 -5.568 1.517 1.00 9.13 H new ATOM 92 N LYS A 6 -1.029 -5.781 5.748 1.00 6.04 N ATOM 93 CA LYS A 6 -2.020 -6.172 6.748 1.00 6.12 C ATOM 94 C LYS A 6 -3.348 -5.520 6.451 1.00 6.57 C ATOM 95 O LYS A 6 -3.403 -4.395 5.966 1.00 5.76 O ATOM 96 CB LYS A 6 -1.527 -5.816 8.143 1.00 7.45 C ATOM 97 CG LYS A 6 -0.276 -6.603 8.594 1.00 11.12 C ATOM 98 CD LYS A 6 -0.590 -8.044 8.990 1.00 14.54 C ATOM 99 CE LYS A 6 0.555 -8.931 9.290 1.00 18.84 C ATOM 100 NZ LYS A 6 0.188 -10.340 9.494 1.00 20.55 N ATOM 0 H LYS A 6 -0.473 -4.976 6.037 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.161 -7.252 6.707 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.303 -4.750 8.176 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.331 -5.994 8.857 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.456 -6.605 7.787 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.183 -6.091 9.440 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.236 -8.019 9.867 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.165 -8.498 8.183 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.273 -8.869 8.472 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.059 -8.565 10.185 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.051 -10.917 9.564 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.362 -10.432 10.372 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.384 -10.669 8.691 1.00 20.55 H new ATOM 114 N THR A 7 -4.461 -6.195 6.643 1.00 7.41 N ATOM 115 CA THR A 7 -5.756 -5.708 6.134 1.00 7.48 C ATOM 116 C THR A 7 -6.746 -6.012 7.220 1.00 8.75 C ATOM 117 O THR A 7 -6.439 -6.675 8.226 1.00 8.58 O ATOM 118 CB THR A 7 -6.304 -6.306 4.852 1.00 9.61 C ATOM 119 OG1 THR A 7 -6.963 -7.563 4.962 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.212 -6.496 3.801 1.00 9.17 C ATOM 0 H THR A 7 -4.511 -7.082 7.145 1.00 7.41 H new ATOM 0 HA THR A 7 -5.595 -4.660 5.881 1.00 7.48 H new ATOM 0 HB THR A 7 -7.048 -5.562 4.568 1.00 9.61 H new ATOM 0 HG1 THR A 7 -6.307 -8.258 5.180 1.00 11.78 H new ATOM 0 HG21 THR A 7 -5.646 -6.926 2.899 1.00 9.17 H new ATOM 0 HG22 THR A 7 -4.764 -5.531 3.563 1.00 9.17 H new ATOM 0 HG23 THR A 7 -4.445 -7.166 4.190 1.00 9.17 H new ATOM 128 N LEU A 8 -7.934 -5.499 7.099 1.00 9.84 N ATOM 129 CA LEU A 8 -8.970 -5.885 8.065 1.00 14.15 C ATOM 130 C LEU A 8 -10.042 -6.722 7.275 1.00 17.37 C ATOM 131 O LEU A 8 -11.205 -6.804 7.671 1.00 17.01 O ATOM 132 CB LEU A 8 -9.564 -4.645 8.711 1.00 16.63 C ATOM 133 CG LEU A 8 -8.579 -3.889 9.633 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.230 -2.662 10.280 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.057 -4.755 10.798 1.00 18.59 C ATOM 0 H LEU A 8 -8.223 -4.837 6.379 1.00 9.84 H new ATOM 0 HA LEU A 8 -8.565 -6.489 8.877 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.907 -3.968 7.929 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.441 -4.933 9.290 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.758 -3.606 8.974 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -8.504 -2.160 10.920 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.565 -1.975 9.503 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.085 -2.977 10.879 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.371 -4.168 11.408 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -8.896 -5.085 11.411 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.535 -5.625 10.399 1.00 18.59 H new ATOM 147 N THR A 9 -9.611 -7.379 6.205 1.00 18.33 N ATOM 148 CA THR A 9 -10.456 -8.065 5.198 1.00 19.24 C ATOM 149 C THR A 9 -10.376 -9.636 5.310 1.00 19.48 C ATOM 150 O THR A 9 -10.984 -10.350 4.462 1.00 23.14 O ATOM 151 CB THR A 9 -10.397 -7.645 3.704 1.00 18.97 C ATOM 152 OG1 THR A 9 -9.100 -7.852 3.136 1.00 20.24 O ATOM 153 CG2 THR A 9 -10.752 -6.167 3.590 1.00 19.70 C ATOM 0 H THR A 9 -8.617 -7.460 5.993 1.00 18.33 H new ATOM 0 HA THR A 9 -11.426 -7.678 5.510 1.00 19.24 H new ATOM 0 HB THR A 9 -11.107 -8.265 3.156 1.00 18.97 H new ATOM 0 HG1 THR A 9 -8.417 -7.733 3.829 1.00 20.24 H new ATOM 0 HG21 THR A 9 -10.713 -5.863 2.544 1.00 19.70 H new ATOM 0 HG22 THR A 9 -11.757 -6.003 3.978 1.00 19.70 H new ATOM 0 HG23 THR A 9 -10.040 -5.576 4.166 1.00 19.70 H new ATOM 161 N GLY A 10 -9.710 -10.128 6.370 1.00 19.43 N ATOM 162 CA GLY A 10 -9.559 -11.578 6.539 1.00 18.74 C ATOM 163 C GLY A 10 -8.267 -11.983 5.773 1.00 17.62 C ATOM 164 O GLY A 10 -8.231 -13.099 5.196 1.00 19.74 O ATOM 0 H GLY A 10 -9.281 -9.560 7.101 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -9.481 -11.839 7.594 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -10.426 -12.107 6.143 1.00 18.74 H new ATOM 168 N LYS A 11 -7.152 -11.187 5.678 1.00 13.56 N ATOM 169 CA LYS A 11 -6.004 -11.550 4.771 1.00 11.91 C ATOM 170 C LYS A 11 -4.749 -10.825 5.178 1.00 10.18 C ATOM 171 O LYS A 11 -4.845 -9.704 5.601 1.00 9.10 O ATOM 172 CB LYS A 11 -6.337 -11.185 3.288 1.00 13.43 C ATOM 173 CG LYS A 11 -5.375 -11.859 2.288 1.00 16.69 C ATOM 174 CD LYS A 11 -5.729 -11.650 0.830 1.00 17.92 C ATOM 175 CE LYS A 11 -7.035 -12.384 0.489 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.219 -12.443 -0.952 1.00 21.93 N ATOM 0 H LYS A 11 -7.023 -10.319 6.198 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.846 -12.625 4.857 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.360 -11.486 3.063 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.288 -10.103 3.163 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -4.368 -11.479 2.461 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.352 -12.929 2.492 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -5.838 -10.585 0.624 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -4.921 -12.017 0.196 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.011 -13.393 0.901 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -7.879 -11.871 0.950 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.750 -13.302 -1.199 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -7.748 -11.606 -1.269 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -6.290 -12.463 -1.420 1.00 21.93 H new ATOM 190 N THR A 12 -3.560 -11.394 4.910 1.00 9.63 N ATOM 191 CA THR A 12 -2.297 -10.641 4.821 1.00 9.85 C ATOM 192 C THR A 12 -1.828 -10.824 3.370 1.00 11.66 C ATOM 193 O THR A 12 -1.659 -11.922 2.914 1.00 12.33 O ATOM 194 CB THR A 12 -1.209 -11.266 5.744 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.527 -11.158 7.111 1.00 10.91 O ATOM 196 CG2 THR A 12 0.172 -10.556 5.587 1.00 9.63 C ATOM 0 H THR A 12 -3.448 -12.395 4.748 1.00 9.63 H new ATOM 0 HA THR A 12 -2.445 -9.602 5.115 1.00 9.85 H new ATOM 0 HB THR A 12 -1.165 -12.310 5.433 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.294 -11.993 7.568 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.900 -11.025 6.249 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.511 -10.644 4.555 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.071 -9.502 5.847 1.00 9.63 H new ATOM 204 N ILE A 13 -1.785 -9.703 2.655 1.00 10.42 N ATOM 205 CA ILE A 13 -1.490 -9.762 1.223 1.00 11.84 C ATOM 206 C ILE A 13 0.033 -9.766 1.103 1.00 10.55 C ATOM 207 O ILE A 13 0.769 -8.923 1.559 1.00 11.92 O ATOM 208 CB ILE A 13 -2.031 -8.533 0.473 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.532 -8.253 0.754 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.788 -8.647 -1.009 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.057 -7.019 0.030 1.00 16.46 C ATOM 0 H ILE A 13 -1.945 -8.767 3.028 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.958 -10.645 0.788 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.474 -7.680 0.860 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.120 -9.120 0.453 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.677 -8.126 1.827 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.182 -7.763 -1.511 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.717 -8.725 -1.197 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.289 -9.536 -1.393 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.111 -6.879 0.268 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.493 -6.143 0.349 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -3.943 -7.152 -1.046 1.00 16.46 H new ATOM 223 N THR A 14 0.596 -10.793 0.481 1.00 9.39 N ATOM 224 CA THR A 14 1.917 -10.793 -0.114 1.00 9.63 C ATOM 225 C THR A 14 2.060 -10.022 -1.435 1.00 11.20 C ATOM 226 O THR A 14 1.213 -10.232 -2.325 1.00 11.63 O ATOM 227 CB THR A 14 2.477 -12.204 -0.294 1.00 10.38 C ATOM 228 OG1 THR A 14 2.487 -12.884 0.952 1.00 16.30 O ATOM 229 CG2 THR A 14 3.956 -12.194 -0.715 1.00 11.66 C ATOM 0 H THR A 14 0.118 -11.688 0.375 1.00 9.39 H new ATOM 0 HA THR A 14 2.505 -10.246 0.623 1.00 9.63 H new ATOM 0 HB THR A 14 1.847 -12.675 -1.049 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.845 -13.788 0.829 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.308 -13.219 -0.830 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.061 -11.665 -1.662 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.548 -11.690 0.049 1.00 11.66 H new ATOM 237 N LEU A 15 3.066 -9.136 -1.577 1.00 8.29 N ATOM 238 CA LEU A 15 3.257 -8.262 -2.765 1.00 9.03 C ATOM 239 C LEU A 15 4.588 -8.446 -3.349 1.00 8.59 C ATOM 240 O LEU A 15 5.600 -8.748 -2.713 1.00 7.79 O ATOM 241 CB LEU A 15 3.063 -6.745 -2.470 1.00 11.08 C ATOM 242 CG LEU A 15 1.723 -6.296 -1.884 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.695 -4.792 -1.730 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.501 -6.874 -2.601 1.00 15.27 C ATOM 0 H LEU A 15 3.782 -9.001 -0.863 1.00 8.29 H new ATOM 0 HA LEU A 15 2.480 -8.571 -3.464 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.850 -6.435 -1.782 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.220 -6.200 -3.401 1.00 11.08 H new ATOM 0 HG LEU A 15 1.645 -6.727 -0.886 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.736 -4.487 -1.312 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.498 -4.480 -1.062 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.831 -4.324 -2.705 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.408 -6.507 -2.124 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.513 -6.565 -3.646 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.527 -7.962 -2.544 1.00 15.27 H new ATOM 256 N GLU A 16 4.642 -8.212 -4.682 1.00 11.04 N ATOM 257 CA GLU A 16 5.935 -8.248 -5.401 1.00 11.50 C ATOM 258 C GLU A 16 6.177 -6.919 -6.055 1.00 10.13 C ATOM 259 O GLU A 16 5.403 -6.461 -6.955 1.00 9.83 O ATOM 260 CB GLU A 16 5.967 -9.420 -6.434 1.00 17.22 C ATOM 261 CG GLU A 16 7.273 -9.592 -7.182 1.00 23.33 C ATOM 262 CD GLU A 16 8.544 -9.783 -6.354 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.512 -10.765 -5.626 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.539 -9.023 -6.521 1.00 28.90 O ATOM 0 H GLU A 16 3.832 -8.003 -5.265 1.00 11.04 H new ATOM 0 HA GLU A 16 6.740 -8.434 -4.690 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.743 -10.349 -5.910 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.170 -9.263 -7.161 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.170 -10.453 -7.843 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.414 -8.717 -7.817 1.00 23.33 H new ATOM 271 N VAL A 17 7.176 -6.224 -5.597 1.00 8.99 N ATOM 272 CA VAL A 17 7.441 -4.804 -5.888 1.00 8.85 C ATOM 273 C VAL A 17 8.918 -4.486 -6.227 1.00 8.04 C ATOM 274 O VAL A 17 9.856 -5.186 -5.855 1.00 8.99 O ATOM 275 CB VAL A 17 7.127 -3.909 -4.672 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.581 -3.819 -4.492 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.857 -4.384 -3.353 1.00 10.54 C ATOM 0 H VAL A 17 7.876 -6.632 -4.977 1.00 8.99 H new ATOM 0 HA VAL A 17 6.802 -4.605 -6.748 1.00 8.85 H new ATOM 0 HB VAL A 17 7.522 -2.912 -4.868 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.351 -3.188 -3.634 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.135 -3.389 -5.389 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.175 -4.817 -4.327 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.597 -3.715 -2.532 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.542 -5.398 -3.108 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.936 -4.366 -3.508 1.00 10.54 H new ATOM 287 N GLU A 18 9.084 -3.336 -6.930 1.00 7.29 N ATOM 288 CA GLU A 18 10.407 -2.781 -7.182 1.00 7.08 C ATOM 289 C GLU A 18 10.427 -1.442 -6.496 1.00 6.45 C ATOM 290 O GLU A 18 9.372 -0.973 -6.116 1.00 5.28 O ATOM 291 CB GLU A 18 10.682 -2.653 -8.706 1.00 10.28 C ATOM 292 CG GLU A 18 11.100 -4.021 -9.397 1.00 12.65 C ATOM 293 CD GLU A 18 12.211 -4.794 -8.730 1.00 14.15 C ATOM 294 OE1 GLU A 18 13.328 -4.271 -8.598 1.00 14.33 O ATOM 295 OE2 GLU A 18 12.010 -6.005 -8.465 1.00 18.17 O ATOM 0 H GLU A 18 8.316 -2.791 -7.322 1.00 7.29 H new ATOM 0 HA GLU A 18 11.194 -3.429 -6.796 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.788 -2.267 -9.196 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.474 -1.920 -8.863 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.220 -4.662 -9.448 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.399 -3.809 -10.423 1.00 12.65 H new ATOM 302 N PRO A 19 11.592 -0.823 -6.138 1.00 7.24 N ATOM 303 CA PRO A 19 11.650 0.241 -5.124 1.00 7.07 C ATOM 304 C PRO A 19 11.197 1.561 -5.829 1.00 6.65 C ATOM 305 O PRO A 19 10.760 2.520 -5.157 1.00 6.37 O ATOM 306 CB PRO A 19 13.092 0.484 -4.802 1.00 7.61 C ATOM 307 CG PRO A 19 13.849 -0.384 -5.834 1.00 8.16 C ATOM 308 CD PRO A 19 12.842 -1.488 -6.260 1.00 7.49 C ATOM 0 HA PRO A 19 11.053 -0.026 -4.252 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.352 1.538 -4.898 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.329 0.189 -3.780 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.166 0.211 -6.691 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.748 -0.819 -5.398 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.022 -1.831 -7.279 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.901 -2.364 -5.614 1.00 7.49 H new ATOM 316 N SER A 20 11.244 1.471 -7.160 1.00 6.80 N ATOM 317 CA SER A 20 10.722 2.498 -8.119 1.00 6.28 C ATOM 318 C SER A 20 9.208 2.427 -8.458 1.00 8.45 C ATOM 319 O SER A 20 8.793 3.227 -9.278 1.00 7.26 O ATOM 320 CB SER A 20 11.399 2.337 -9.450 1.00 8.57 C ATOM 321 OG SER A 20 11.445 0.975 -9.966 1.00 11.13 O ATOM 0 H SER A 20 11.654 0.666 -7.633 1.00 6.80 H new ATOM 0 HA SER A 20 10.919 3.436 -7.599 1.00 6.28 H new ATOM 0 HB2 SER A 20 10.887 2.966 -10.178 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.419 2.711 -9.367 1.00 8.57 H new ATOM 0 HG SER A 20 11.901 0.969 -10.834 1.00 11.13 H new ATOM 327 N ASP A 21 8.433 1.578 -7.781 1.00 7.50 N ATOM 328 CA ASP A 21 6.999 1.502 -7.979 1.00 7.70 C ATOM 329 C ASP A 21 6.440 2.561 -7.023 1.00 7.08 C ATOM 330 O ASP A 21 6.934 2.882 -5.957 1.00 8.11 O ATOM 331 CB ASP A 21 6.385 0.106 -7.584 1.00 11.00 C ATOM 332 CG ASP A 21 6.904 -0.974 -8.513 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.068 -0.658 -9.715 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.988 -2.203 -8.125 1.00 14.36 O ATOM 0 H ASP A 21 8.790 0.927 -7.082 1.00 7.50 H new ATOM 0 HA ASP A 21 6.755 1.650 -9.031 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.644 -0.135 -6.553 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.297 0.150 -7.637 1.00 11.00 H new ATOM 339 N THR A 22 5.475 3.314 -7.500 1.00 5.37 N ATOM 340 CA THR A 22 4.728 4.256 -6.773 1.00 6.01 C ATOM 341 C THR A 22 3.763 3.661 -5.785 1.00 8.01 C ATOM 342 O THR A 22 3.435 2.501 -5.867 1.00 8.11 O ATOM 343 CB THR A 22 3.964 5.250 -7.617 1.00 8.92 C ATOM 344 OG1 THR A 22 3.148 4.604 -8.599 1.00 10.22 O ATOM 345 CG2 THR A 22 4.997 6.203 -8.313 1.00 9.65 C ATOM 0 H THR A 22 5.189 3.263 -8.478 1.00 5.37 H new ATOM 0 HA THR A 22 5.518 4.780 -6.235 1.00 6.01 H new ATOM 0 HB THR A 22 3.293 5.817 -6.971 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.669 5.280 -9.123 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.465 6.929 -8.928 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.578 6.727 -7.554 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.667 5.616 -8.942 1.00 9.65 H new ATOM 353 N ILE A 23 3.240 4.432 -4.844 1.00 8.32 N ATOM 354 CA ILE A 23 2.320 3.941 -3.842 1.00 9.92 C ATOM 355 C ILE A 23 0.983 3.607 -4.536 1.00 10.01 C ATOM 356 O ILE A 23 0.396 2.592 -4.321 1.00 8.71 O ATOM 357 CB ILE A 23 2.101 4.903 -2.662 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.370 5.519 -1.968 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.154 4.274 -1.643 1.00 10.90 C ATOM 360 CD1 ILE A 23 4.388 4.593 -1.348 1.00 12.30 C ATOM 0 H ILE A 23 3.448 5.427 -4.758 1.00 8.32 H new ATOM 0 HA ILE A 23 2.763 3.051 -3.396 1.00 9.92 H new ATOM 0 HB ILE A 23 1.653 5.781 -3.127 1.00 10.78 H new ATOM 0 HG12 ILE A 23 3.888 6.128 -2.710 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.022 6.195 -1.187 1.00 11.38 H new ATOM 0 HG21 ILE A 23 1.005 4.963 -0.811 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.195 4.066 -2.118 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.585 3.344 -1.272 1.00 10.90 H new ATOM 0 HD11 ILE A 23 5.197 5.180 -0.914 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.912 3.999 -0.568 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.791 3.930 -2.114 1.00 12.30 H new ATOM 372 N GLU A 24 0.658 4.391 -5.580 1.00 9.54 N ATOM 373 CA GLU A 24 -0.420 4.083 -6.492 1.00 11.81 C ATOM 374 C GLU A 24 -0.169 2.773 -7.377 1.00 11.14 C ATOM 375 O GLU A 24 -1.063 1.904 -7.532 1.00 10.62 O ATOM 376 CB GLU A 24 -0.694 5.356 -7.362 1.00 19.24 C ATOM 377 CG GLU A 24 -1.662 5.212 -8.586 1.00 27.76 C ATOM 378 CD GLU A 24 -1.890 6.463 -9.436 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.976 6.939 -10.116 1.00 36.51 O ATOM 380 OE2 GLU A 24 -3.075 6.963 -9.479 1.00 34.80 O ATOM 0 H GLU A 24 1.148 5.257 -5.802 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.307 3.830 -5.910 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -1.096 6.129 -6.707 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.264 5.720 -7.734 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.275 4.426 -9.235 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.629 4.872 -8.216 1.00 27.76 H new ATOM 387 N ASN A 25 1.035 2.534 -7.888 1.00 9.43 N ATOM 388 CA ASN A 25 1.393 1.287 -8.563 1.00 10.96 C ATOM 389 C ASN A 25 1.269 0.099 -7.540 1.00 9.68 C ATOM 390 O ASN A 25 0.725 -0.955 -7.870 1.00 9.33 O ATOM 391 CB ASN A 25 2.754 1.300 -9.229 1.00 16.78 C ATOM 392 CG ASN A 25 2.847 0.389 -10.414 1.00 22.31 C ATOM 393 OD1 ASN A 25 3.516 -0.666 -10.326 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.345 0.880 -11.544 1.00 24.70 N ATOM 0 H ASN A 25 1.800 3.208 -7.845 1.00 9.43 H new ATOM 0 HA ASN A 25 0.690 1.157 -9.386 1.00 10.96 H new ATOM 0 HB2 ASN A 25 2.986 2.317 -9.544 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.510 1.012 -8.499 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.495 0.388 -12.425 1.00 24.70 H new ATOM 0 HD22 ASN A 25 1.810 1.748 -11.529 1.00 24.70 H new ATOM 401 N VAL A 26 1.564 0.309 -6.260 1.00 6.52 N ATOM 402 CA VAL A 26 1.222 -0.673 -5.201 1.00 5.53 C ATOM 403 C VAL A 26 -0.275 -0.832 -4.926 1.00 4.42 C ATOM 404 O VAL A 26 -0.803 -1.951 -4.767 1.00 3.40 O ATOM 405 CB VAL A 26 2.067 -0.412 -3.955 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.754 -1.439 -2.875 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.483 -0.621 -4.457 1.00 8.12 C ATOM 0 H VAL A 26 2.038 1.145 -5.918 1.00 6.52 H new ATOM 0 HA VAL A 26 1.486 -1.659 -5.582 1.00 5.53 H new ATOM 0 HB VAL A 26 1.892 0.571 -3.518 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.364 -1.239 -1.994 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.699 -1.376 -2.607 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.974 -2.439 -3.249 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.186 -0.459 -3.640 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.590 -1.639 -4.831 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.692 0.085 -5.261 1.00 8.12 H new ATOM 417 N LYS A 27 -1.067 0.263 -4.923 1.00 2.64 N ATOM 418 CA LYS A 27 -2.540 0.212 -4.905 1.00 4.14 C ATOM 419 C LYS A 27 -3.156 -0.474 -6.157 1.00 5.58 C ATOM 420 O LYS A 27 -4.058 -1.305 -6.035 1.00 4.11 O ATOM 421 CB LYS A 27 -3.076 1.592 -4.646 1.00 3.97 C ATOM 422 CG LYS A 27 -2.764 2.139 -3.289 1.00 7.45 C ATOM 423 CD LYS A 27 -3.423 3.557 -3.169 1.00 9.02 C ATOM 424 CE LYS A 27 -2.993 4.232 -1.875 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.413 5.555 -1.812 1.00 15.47 N ATOM 0 H LYS A 27 -0.696 1.213 -4.933 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.853 -0.437 -4.087 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.673 2.271 -5.398 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.158 1.577 -4.777 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.147 1.475 -2.514 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.686 2.208 -3.145 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -3.135 4.173 -4.021 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.509 3.464 -3.195 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.400 3.682 -1.027 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.907 4.192 -1.789 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.775 6.093 -1.191 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.398 5.970 -2.766 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.380 5.594 -1.432 1.00 15.47 H new ATOM 439 N ALA A 28 -2.636 -0.219 -7.366 1.00 6.61 N ATOM 440 CA ALA A 28 -3.019 -0.925 -8.518 1.00 7.74 C ATOM 441 C ALA A 28 -2.723 -2.436 -8.526 1.00 9.17 C ATOM 442 O ALA A 28 -3.593 -3.150 -9.072 1.00 11.45 O ATOM 443 CB ALA A 28 -2.291 -0.303 -9.719 1.00 7.68 C ATOM 0 H ALA A 28 -1.932 0.499 -7.535 1.00 6.61 H new ATOM 0 HA ALA A 28 -4.105 -0.840 -8.556 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.571 -0.834 -10.629 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.571 0.747 -9.810 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.214 -0.380 -9.571 1.00 7.68 H new ATOM 449 N LYS A 29 -1.564 -2.829 -7.880 1.00 8.96 N ATOM 450 CA LYS A 29 -1.278 -4.232 -7.627 1.00 7.90 C ATOM 451 C LYS A 29 -2.279 -4.880 -6.670 1.00 6.92 C ATOM 452 O LYS A 29 -2.703 -6.035 -6.815 1.00 6.87 O ATOM 453 CB LYS A 29 0.074 -4.416 -6.956 1.00 10.28 C ATOM 454 CG LYS A 29 1.230 -4.189 -7.920 1.00 14.94 C ATOM 455 CD LYS A 29 2.651 -4.096 -7.308 1.00 19.69 C ATOM 456 CE LYS A 29 3.810 -3.621 -8.225 1.00 22.63 C ATOM 457 NZ LYS A 29 4.533 -4.746 -8.846 1.00 24.98 N ATOM 0 H LYS A 29 -0.849 -2.183 -7.545 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.320 -4.696 -8.613 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.160 -3.723 -6.119 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.139 -5.423 -6.544 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.228 -5.000 -8.648 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.037 -3.267 -8.469 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.603 -3.421 -6.454 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.913 -5.081 -6.922 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.410 -2.974 -9.006 1.00 22.63 H new ATOM 0 HE3 LYS A 29 4.509 -3.021 -7.642 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.168 -4.384 -9.586 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 5.091 -5.242 -8.122 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.850 -5.406 -9.269 1.00 24.98 H new ATOM 471 N ILE A 30 -2.690 -4.137 -5.603 1.00 4.57 N ATOM 472 CA ILE A 30 -3.779 -4.545 -4.724 1.00 5.58 C ATOM 473 C ILE A 30 -5.096 -4.746 -5.443 1.00 7.26 C ATOM 474 O ILE A 30 -5.851 -5.700 -5.204 1.00 9.46 O ATOM 475 CB ILE A 30 -3.889 -3.620 -3.537 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.659 -3.836 -2.664 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.224 -3.842 -2.798 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.409 -2.845 -1.504 1.00 2.00 C ATOM 0 H ILE A 30 -2.266 -3.246 -5.345 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.524 -5.535 -4.345 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.906 -2.575 -3.846 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.723 -4.838 -2.239 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.783 -3.820 -3.312 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.285 -3.166 -1.945 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.053 -3.644 -3.477 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.279 -4.873 -2.448 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.499 -3.127 -0.974 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.298 -1.837 -1.904 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.253 -2.871 -0.815 1.00 2.00 H new ATOM 490 N GLN A 31 -5.399 -3.861 -6.391 1.00 7.06 N ATOM 491 CA GLN A 31 -6.560 -3.815 -7.278 1.00 8.67 C ATOM 492 C GLN A 31 -6.678 -5.064 -8.223 1.00 10.90 C ATOM 493 O GLN A 31 -7.720 -5.635 -8.407 1.00 9.63 O ATOM 494 CB GLN A 31 -6.708 -2.472 -8.094 1.00 9.12 C ATOM 495 CG GLN A 31 -8.095 -2.361 -8.867 1.00 10.76 C ATOM 496 CD GLN A 31 -8.121 -1.424 -10.054 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.140 -0.826 -10.499 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.314 -1.348 -10.735 1.00 14.76 N ATOM 0 H GLN A 31 -4.772 -3.078 -6.576 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.403 -3.848 -6.588 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.610 -1.627 -7.412 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.892 -2.398 -8.812 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.378 -3.356 -9.209 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.858 -2.039 -8.158 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.136 -1.837 -10.380 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -9.377 -0.803 -11.595 1.00 14.76 H new ATOM 507 N ASP A 32 -5.468 -5.475 -8.743 1.00 10.93 N ATOM 508 CA ASP A 32 -5.333 -6.663 -9.544 1.00 14.01 C ATOM 509 C ASP A 32 -5.639 -7.974 -8.816 1.00 14.04 C ATOM 510 O ASP A 32 -6.361 -8.844 -9.305 1.00 13.39 O ATOM 511 CB ASP A 32 -3.908 -6.654 -10.221 1.00 18.01 C ATOM 512 CG ASP A 32 -3.871 -7.704 -11.325 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.612 -7.450 -12.320 1.00 26.29 O ATOM 514 OD2 ASP A 32 -3.162 -8.742 -11.380 1.00 25.17 O ATOM 0 H ASP A 32 -4.593 -4.971 -8.598 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.107 -6.631 -10.310 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.694 -5.668 -10.633 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.138 -6.863 -9.478 1.00 18.01 H new ATOM 519 N LYS A 33 -5.115 -8.111 -7.570 1.00 14.22 N ATOM 520 CA LYS A 33 -5.383 -9.164 -6.652 1.00 14.00 C ATOM 521 C LYS A 33 -6.741 -9.187 -6.009 1.00 12.37 C ATOM 522 O LYS A 33 -7.429 -10.208 -5.975 1.00 12.17 O ATOM 523 CB LYS A 33 -4.363 -9.146 -5.459 1.00 18.62 C ATOM 524 CG LYS A 33 -2.926 -9.484 -5.796 1.00 24.00 C ATOM 525 CD LYS A 33 -2.001 -9.389 -4.600 1.00 27.61 C ATOM 526 CE LYS A 33 -0.516 -9.625 -4.879 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.186 -11.084 -4.904 1.00 30.06 N ATOM 0 H LYS A 33 -4.458 -7.429 -7.191 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.305 -10.039 -7.297 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.384 -8.154 -5.007 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.711 -9.849 -4.702 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -2.882 -10.494 -6.204 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.573 -8.810 -6.576 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.114 -8.400 -4.156 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.329 -10.112 -3.854 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.249 -9.174 -5.835 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.082 -9.129 -4.114 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.385 -11.325 -4.069 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.065 -11.639 -4.894 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 0.352 -11.303 -5.766 1.00 30.06 H new ATOM 541 N GLU A 34 -7.159 -8.043 -5.488 1.00 10.11 N ATOM 542 CA GLU A 34 -8.326 -7.976 -4.591 1.00 10.07 C ATOM 543 C GLU A 34 -9.564 -7.259 -5.154 1.00 9.32 C ATOM 544 O GLU A 34 -10.717 -7.349 -4.663 1.00 11.61 O ATOM 545 CB GLU A 34 -7.975 -7.293 -3.257 1.00 14.77 C ATOM 546 CG GLU A 34 -6.806 -7.971 -2.487 1.00 18.75 C ATOM 547 CD GLU A 34 -6.996 -9.410 -2.121 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.038 -9.828 -1.461 1.00 21.95 O ATOM 549 OE2 GLU A 34 -6.080 -10.238 -2.472 1.00 25.19 O ATOM 0 H GLU A 34 -6.714 -7.143 -5.665 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.587 -9.026 -4.459 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.714 -6.253 -3.451 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.860 -7.286 -2.620 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.904 -7.889 -3.094 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.627 -7.407 -1.572 1.00 18.75 H new ATOM 556 N GLY A 35 -9.293 -6.450 -6.183 1.00 7.22 N ATOM 557 CA GLY A 35 -10.358 -5.678 -6.824 1.00 6.29 C ATOM 558 C GLY A 35 -10.785 -4.402 -6.192 1.00 6.93 C ATOM 559 O GLY A 35 -11.721 -3.742 -6.647 1.00 7.41 O ATOM 0 H GLY A 35 -8.364 -6.315 -6.582 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.039 -5.454 -7.842 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.235 -6.321 -6.899 1.00 6.29 H new ATOM 563 N ILE A 36 -10.124 -3.936 -5.144 1.00 5.86 N ATOM 564 CA ILE A 36 -10.432 -2.739 -4.432 1.00 6.07 C ATOM 565 C ILE A 36 -9.858 -1.571 -5.234 1.00 6.36 C ATOM 566 O ILE A 36 -8.654 -1.565 -5.566 1.00 6.18 O ATOM 567 CB ILE A 36 -9.840 -2.793 -3.052 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.141 -4.149 -2.357 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.445 -1.584 -2.236 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.194 -4.372 -1.157 1.00 9.49 C ATOM 0 H ILE A 36 -9.315 -4.422 -4.758 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.509 -2.618 -4.317 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.754 -2.713 -3.103 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.177 -4.167 -2.017 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.026 -4.963 -3.073 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.039 -1.588 -1.225 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.185 -0.647 -2.728 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.530 -1.682 -2.191 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.423 -5.328 -0.685 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.161 -4.377 -1.505 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.329 -3.569 -0.433 1.00 9.49 H new ATOM 582 N PRO A 37 -10.685 -0.616 -5.710 1.00 8.65 N ATOM 583 CA PRO A 37 -10.252 0.645 -6.353 1.00 9.18 C ATOM 584 C PRO A 37 -9.231 1.474 -5.551 1.00 9.85 C ATOM 585 O PRO A 37 -9.491 1.757 -4.386 1.00 8.51 O ATOM 586 CB PRO A 37 -11.457 1.429 -6.730 1.00 11.42 C ATOM 587 CG PRO A 37 -12.439 0.966 -5.663 1.00 9.27 C ATOM 588 CD PRO A 37 -12.105 -0.496 -5.384 1.00 8.33 C ATOM 0 HA PRO A 37 -9.691 0.373 -7.247 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.280 2.504 -6.691 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.802 1.199 -7.738 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -12.343 1.567 -4.759 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.467 1.071 -6.008 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.296 -0.755 -4.343 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.710 -1.165 -5.995 1.00 8.33 H new ATOM 596 N PRO A 38 -8.012 1.864 -6.031 1.00 8.71 N ATOM 597 CA PRO A 38 -6.982 2.688 -5.396 1.00 9.08 C ATOM 598 C PRO A 38 -7.501 3.826 -4.540 1.00 9.28 C ATOM 599 O PRO A 38 -6.926 4.228 -3.544 1.00 6.50 O ATOM 600 CB PRO A 38 -6.030 3.070 -6.560 1.00 10.31 C ATOM 601 CG PRO A 38 -6.086 1.829 -7.416 1.00 10.81 C ATOM 602 CD PRO A 38 -7.554 1.415 -7.349 1.00 12.00 C ATOM 0 HA PRO A 38 -6.441 2.145 -4.621 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.373 3.954 -7.097 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.019 3.282 -6.210 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.773 2.033 -8.440 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.431 1.047 -7.032 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.132 1.879 -8.148 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.666 0.336 -7.460 1.00 12.00 H new ATOM 610 N ASP A 39 -8.569 4.554 -4.982 1.00 11.20 N ATOM 611 CA ASP A 39 -9.139 5.665 -4.295 1.00 14.96 C ATOM 612 C ASP A 39 -9.734 5.328 -2.933 1.00 13.99 C ATOM 613 O ASP A 39 -9.768 6.104 -1.955 1.00 13.75 O ATOM 614 CB ASP A 39 -10.262 6.368 -5.167 1.00 24.16 C ATOM 615 CG ASP A 39 -9.580 7.312 -6.073 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.435 7.210 -6.563 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.233 8.343 -6.366 1.00 35.55 O ATOM 0 H ASP A 39 -9.044 4.345 -5.860 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.297 6.337 -4.129 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.827 5.629 -5.735 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.973 6.892 -4.529 1.00 24.16 H new ATOM 622 N GLN A 40 -10.186 4.061 -2.819 1.00 11.60 N ATOM 623 CA GLN A 40 -10.749 3.548 -1.536 1.00 10.76 C ATOM 624 C GLN A 40 -9.702 3.028 -0.536 1.00 8.01 C ATOM 625 O GLN A 40 -9.811 2.954 0.688 1.00 8.96 O ATOM 626 CB GLN A 40 -11.728 2.377 -1.868 1.00 11.14 C ATOM 627 CG GLN A 40 -12.488 1.746 -0.661 1.00 14.85 C ATOM 628 CD GLN A 40 -13.243 0.430 -0.969 1.00 16.11 C ATOM 629 OE1 GLN A 40 -12.949 -0.589 -0.300 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.069 0.330 -2.035 1.00 18.16 N ATOM 0 H GLN A 40 -10.176 3.381 -3.579 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.240 4.394 -1.055 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.465 2.740 -2.584 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.162 1.589 -2.365 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.772 1.556 0.139 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.203 2.476 -0.282 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.306 1.161 -2.577 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -14.455 -0.577 -2.297 1.00 18.16 H new ATOM 639 N GLN A 41 -8.484 2.774 -1.186 1.00 6.52 N ATOM 640 CA GLN A 41 -7.294 2.330 -0.477 1.00 3.87 C ATOM 641 C GLN A 41 -6.433 3.449 0.082 1.00 4.79 C ATOM 642 O GLN A 41 -5.859 4.245 -0.609 1.00 6.34 O ATOM 643 CB GLN A 41 -6.327 1.496 -1.425 1.00 4.20 C ATOM 644 CG GLN A 41 -7.065 0.352 -2.052 1.00 3.20 C ATOM 645 CD GLN A 41 -5.990 -0.473 -2.877 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.979 -0.784 -2.254 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.284 -0.801 -4.161 1.00 7.13 N ATOM 0 H GLN A 41 -8.350 2.882 -2.191 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.702 1.738 0.342 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.922 2.144 -2.202 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.481 1.119 -0.850 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.534 -0.272 -1.291 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.861 0.713 -2.703 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.159 -0.486 -4.580 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.630 -1.362 -4.707 1.00 7.13 H new ATOM 656 N ARG A 42 -6.270 3.353 1.383 1.00 5.73 N ATOM 657 CA ARG A 42 -5.385 4.192 2.188 1.00 6.97 C ATOM 658 C ARG A 42 -4.337 3.367 2.821 1.00 7.15 C ATOM 659 O ARG A 42 -4.586 2.414 3.538 1.00 7.33 O ATOM 660 CB ARG A 42 -6.144 4.989 3.192 1.00 13.23 C ATOM 661 CG ARG A 42 -7.058 6.088 2.604 1.00 21.27 C ATOM 662 CD ARG A 42 -7.442 7.258 3.603 1.00 26.14 C ATOM 663 NE ARG A 42 -8.105 8.365 2.808 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.142 9.085 3.279 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.865 8.796 4.347 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.417 10.206 2.579 1.00 36.39 N ATOM 0 H ARG A 42 -6.769 2.660 1.941 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.899 4.909 1.526 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.755 4.309 3.785 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.434 5.456 3.874 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.563 6.522 1.735 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.976 5.621 2.248 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.116 6.890 4.377 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.552 7.634 4.108 1.00 26.14 H new ATOM 0 HE ARG A 42 -7.750 8.574 1.875 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.655 7.962 4.895 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.633 9.407 4.623 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.855 10.448 1.763 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.187 10.811 2.866 1.00 36.39 H new ATOM 680 N LEU A 43 -3.035 3.771 2.576 1.00 4.65 N ATOM 681 CA LEU A 43 -1.883 2.931 2.931 1.00 3.51 C ATOM 682 C LEU A 43 -1.055 3.587 4.047 1.00 5.56 C ATOM 683 O LEU A 43 -0.667 4.764 3.949 1.00 4.19 O ATOM 684 CB LEU A 43 -1.057 2.547 1.758 1.00 3.74 C ATOM 685 CG LEU A 43 -1.666 1.572 0.730 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.645 1.387 -0.422 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.203 0.353 1.438 1.00 6.41 C ATOM 0 H LEU A 43 -2.788 4.660 2.142 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.278 1.992 3.318 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.783 3.460 1.230 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.133 2.105 2.131 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.557 1.949 0.228 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.053 0.700 -1.163 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.447 2.351 -0.891 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.284 0.980 -0.023 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.632 -0.333 0.707 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.393 -0.145 1.971 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.973 0.654 2.148 1.00 6.41 H new ATOM 699 N ILE A 44 -0.736 2.819 5.138 1.00 4.58 N ATOM 700 CA ILE A 44 -0.072 3.327 6.314 1.00 5.55 C ATOM 701 C ILE A 44 1.090 2.442 6.662 1.00 5.46 C ATOM 702 O ILE A 44 1.002 1.244 6.638 1.00 6.04 O ATOM 703 CB ILE A 44 -0.994 3.237 7.581 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.271 3.922 7.145 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.397 4.025 8.714 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.317 4.183 8.263 1.00 13.90 C ATOM 0 H ILE A 44 -0.949 1.823 5.193 1.00 4.58 H new ATOM 0 HA ILE A 44 0.210 4.354 6.084 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.134 2.211 7.920 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.010 4.877 6.688 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.740 3.315 6.370 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.046 3.955 9.587 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.586 3.623 8.959 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.298 5.069 8.418 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.190 4.677 7.836 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.618 3.235 8.708 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.878 4.820 9.030 1.00 13.90 H new ATOM 718 N PHE A 45 2.248 3.022 6.994 1.00 6.75 N ATOM 719 CA PHE A 45 3.471 2.368 7.337 1.00 4.70 C ATOM 720 C PHE A 45 4.128 3.176 8.351 1.00 6.34 C ATOM 721 O PHE A 45 4.072 4.439 8.273 1.00 5.45 O ATOM 722 CB PHE A 45 4.237 2.093 6.010 1.00 5.51 C ATOM 723 CG PHE A 45 5.775 2.068 6.143 1.00 5.98 C ATOM 724 CD1 PHE A 45 6.460 3.286 6.111 1.00 5.87 C ATOM 725 CD2 PHE A 45 6.454 0.860 6.212 1.00 6.86 C ATOM 726 CE1 PHE A 45 7.852 3.274 6.290 1.00 6.64 C ATOM 727 CE2 PHE A 45 7.852 0.919 6.475 1.00 6.68 C ATOM 728 CZ PHE A 45 8.547 2.126 6.495 1.00 6.84 C ATOM 0 H PHE A 45 2.339 4.037 7.026 1.00 6.75 H new ATOM 0 HA PHE A 45 3.368 1.387 7.800 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.906 1.136 5.607 1.00 5.51 H new ATOM 0 HB3 PHE A 45 3.962 2.857 5.283 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.931 4.214 5.952 1.00 5.87 H new ATOM 0 HD2 PHE A 45 5.945 -0.082 6.073 1.00 6.86 H new ATOM 0 HE1 PHE A 45 8.389 4.211 6.264 1.00 6.64 H new ATOM 0 HE2 PHE A 45 8.389 0.001 6.664 1.00 6.68 H new ATOM 0 HZ PHE A 45 9.613 2.148 6.669 1.00 6.84 H new ATOM 738 N ALA A 46 4.666 2.560 9.448 1.00 6.53 N ATOM 739 CA ALA A 46 5.479 3.310 10.415 1.00 7.15 C ATOM 740 C ALA A 46 4.746 4.561 11.045 1.00 9.00 C ATOM 741 O ALA A 46 5.350 5.604 11.286 1.00 11.15 O ATOM 742 CB ALA A 46 6.814 3.582 9.866 1.00 8.99 C ATOM 0 H ALA A 46 4.547 1.571 9.667 1.00 6.53 H new ATOM 0 HA ALA A 46 5.628 2.670 11.285 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.401 4.138 10.597 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.313 2.640 9.640 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.719 4.170 8.953 1.00 8.99 H new ATOM 748 N GLY A 47 3.450 4.434 11.385 1.00 9.35 N ATOM 749 CA GLY A 47 2.715 5.533 11.965 1.00 11.68 C ATOM 750 C GLY A 47 2.160 6.596 11.050 1.00 11.14 C ATOM 751 O GLY A 47 1.404 7.489 11.512 1.00 13.93 O ATOM 0 H GLY A 47 2.908 3.579 11.262 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.881 5.113 12.527 1.00 11.68 H new ATOM 0 HA3 GLY A 47 3.369 6.025 12.685 1.00 11.68 H new ATOM 755 N LYS A 48 2.416 6.498 9.750 1.00 10.47 N ATOM 756 CA LYS A 48 1.997 7.599 8.849 1.00 8.82 C ATOM 757 C LYS A 48 1.351 7.043 7.621 1.00 7.68 C ATOM 758 O LYS A 48 1.664 5.923 7.205 1.00 6.47 O ATOM 759 CB LYS A 48 3.038 8.650 8.591 1.00 9.74 C ATOM 760 CG LYS A 48 4.452 8.218 8.249 1.00 14.14 C ATOM 761 CD LYS A 48 4.714 8.342 6.807 1.00 16.32 C ATOM 762 CE LYS A 48 6.023 7.596 6.468 1.00 20.04 C ATOM 763 NZ LYS A 48 7.248 8.413 6.792 1.00 23.92 N ATOM 0 H LYS A 48 2.888 5.714 9.300 1.00 10.47 H new ATOM 0 HA LYS A 48 1.242 8.174 9.385 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.678 9.275 7.774 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.093 9.283 9.477 1.00 9.74 H new ATOM 0 HG2 LYS A 48 5.165 8.827 8.804 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.605 7.185 8.561 1.00 14.14 H new ATOM 0 HD2 LYS A 48 3.884 7.925 6.236 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.796 9.393 6.528 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.058 6.658 7.022 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.029 7.341 5.408 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 8.101 7.871 6.547 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 7.230 9.297 6.244 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.258 8.635 7.808 1.00 23.92 H new ATOM 777 N GLN A 49 0.547 7.911 7.014 1.00 8.89 N ATOM 778 CA GLN A 49 -0.173 7.719 5.752 1.00 7.18 C ATOM 779 C GLN A 49 0.743 8.039 4.593 1.00 8.23 C ATOM 780 O GLN A 49 1.594 8.926 4.647 1.00 9.70 O ATOM 781 CB GLN A 49 -1.470 8.559 5.705 1.00 11.67 C ATOM 782 CG GLN A 49 -2.510 7.916 6.596 1.00 15.82 C ATOM 783 CD GLN A 49 -3.950 8.192 6.165 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.542 7.331 5.566 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.423 9.397 6.378 1.00 20.67 N ATOM 0 H GLN A 49 0.367 8.831 7.416 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.477 6.675 5.677 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.270 9.578 6.036 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.840 8.623 4.682 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.346 6.839 6.611 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.371 8.274 7.616 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.867 10.079 6.894 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.346 9.652 6.027 1.00 20.67 H new ATOM 794 N LEU A 50 0.604 7.245 3.476 1.00 6.51 N ATOM 795 CA LEU A 50 1.468 7.302 2.356 1.00 7.41 C ATOM 796 C LEU A 50 0.816 8.041 1.175 1.00 8.27 C ATOM 797 O LEU A 50 -0.376 7.836 0.986 1.00 8.34 O ATOM 798 CB LEU A 50 1.852 5.821 1.950 1.00 7.13 C ATOM 799 CG LEU A 50 2.726 4.931 2.972 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.852 3.458 2.464 1.00 8.14 C ATOM 801 CD2 LEU A 50 4.140 5.466 3.240 1.00 9.11 C ATOM 0 H LEU A 50 -0.140 6.554 3.378 1.00 6.51 H new ATOM 0 HA LEU A 50 2.364 7.863 2.620 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.925 5.282 1.755 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.397 5.869 1.007 1.00 7.13 H new ATOM 0 HG LEU A 50 2.175 4.981 3.911 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.446 2.879 3.171 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.859 3.017 2.377 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.339 3.450 1.489 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.653 4.804 3.938 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.697 5.508 2.304 1.00 9.11 H new ATOM 0 HD23 LEU A 50 4.075 6.466 3.669 1.00 9.11 H new ATOM 813 N GLU A 51 1.644 8.822 0.362 1.00 9.43 N ATOM 814 CA GLU A 51 1.182 9.629 -0.775 1.00 11.90 C ATOM 815 C GLU A 51 1.456 8.984 -2.158 1.00 11.49 C ATOM 816 O GLU A 51 2.444 8.299 -2.380 1.00 9.88 O ATOM 817 CB GLU A 51 1.549 11.110 -0.715 1.00 16.56 C ATOM 818 CG GLU A 51 1.264 11.698 0.696 1.00 26.06 C ATOM 819 CD GLU A 51 1.157 13.164 0.712 1.00 29.86 C ATOM 820 OE1 GLU A 51 0.158 13.763 0.249 1.00 33.44 O ATOM 821 OE2 GLU A 51 2.090 13.770 1.260 1.00 32.13 O ATOM 0 H GLU A 51 2.651 8.884 0.510 1.00 9.43 H new ATOM 0 HA GLU A 51 0.098 9.622 -0.659 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.604 11.237 -0.960 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.979 11.660 -1.464 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.337 11.270 1.078 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.060 11.393 1.375 1.00 26.06 H new ATOM 828 N ASP A 52 0.471 9.081 -3.042 1.00 12.71 N ATOM 829 CA ASP A 52 0.210 8.283 -4.264 1.00 16.56 C ATOM 830 C ASP A 52 1.258 8.369 -5.336 1.00 15.83 C ATOM 831 O ASP A 52 1.609 7.411 -6.026 1.00 17.21 O ATOM 832 CB ASP A 52 -1.204 8.673 -4.826 1.00 21.05 C ATOM 833 CG ASP A 52 -2.255 8.177 -3.860 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.589 6.950 -3.901 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.695 9.063 -3.071 1.00 25.82 O ATOM 0 H ASP A 52 -0.249 9.793 -2.920 1.00 12.71 H new ATOM 0 HA ASP A 52 0.243 7.238 -3.957 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.279 9.754 -4.946 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.356 8.231 -5.811 1.00 21.05 H new ATOM 840 N GLY A 53 1.860 9.551 -5.511 1.00 15.00 N ATOM 841 CA GLY A 53 2.933 9.800 -6.531 1.00 11.77 C ATOM 842 C GLY A 53 4.310 9.496 -5.972 1.00 11.10 C ATOM 843 O GLY A 53 5.306 9.498 -6.675 1.00 11.25 O ATOM 0 H GLY A 53 1.629 10.376 -4.957 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.751 9.182 -7.410 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.893 10.839 -6.857 1.00 11.77 H new ATOM 847 N ARG A 54 4.367 9.178 -4.684 1.00 8.53 N ATOM 848 CA ARG A 54 5.635 8.878 -3.955 1.00 9.05 C ATOM 849 C ARG A 54 6.073 7.390 -4.202 1.00 8.96 C ATOM 850 O ARG A 54 5.240 6.549 -4.602 1.00 11.60 O ATOM 851 CB ARG A 54 5.517 9.031 -2.411 1.00 7.97 C ATOM 852 CG ARG A 54 5.345 10.424 -1.850 1.00 9.62 C ATOM 853 CD ARG A 54 6.711 11.145 -1.873 1.00 12.20 C ATOM 854 NE ARG A 54 6.357 12.456 -1.270 1.00 18.23 N ATOM 855 CZ ARG A 54 7.198 13.334 -0.694 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.496 13.071 -0.596 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.818 14.499 -0.218 1.00 23.38 N ATOM 0 H ARG A 54 3.538 9.115 -4.094 1.00 8.53 H new ATOM 0 HA ARG A 54 6.355 9.600 -4.341 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.671 8.430 -2.079 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.411 8.598 -1.963 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.615 10.980 -2.439 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.962 10.375 -0.831 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.466 10.615 -1.292 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.104 11.250 -2.884 1.00 12.20 H new ATOM 0 HE ARG A 54 5.372 12.718 -1.295 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.867 12.194 -0.960 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.121 13.746 -0.157 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.839 14.778 -0.275 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.503 15.124 0.208 1.00 23.38 H new ATOM 871 N THR A 55 7.358 7.070 -4.077 1.00 9.05 N ATOM 872 CA THR A 55 7.819 5.683 -4.285 1.00 9.03 C ATOM 873 C THR A 55 8.344 5.042 -3.066 1.00 8.15 C ATOM 874 O THR A 55 8.548 5.705 -2.041 1.00 5.91 O ATOM 875 CB THR A 55 8.920 5.458 -5.315 1.00 11.15 C ATOM 876 OG1 THR A 55 10.095 6.263 -5.130 1.00 11.95 O ATOM 877 CG2 THR A 55 8.350 5.987 -6.634 1.00 11.71 C ATOM 0 H THR A 55 8.095 7.733 -3.837 1.00 9.05 H new ATOM 0 HA THR A 55 6.885 5.248 -4.641 1.00 9.03 H new ATOM 0 HB THR A 55 9.196 4.405 -5.258 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.863 5.683 -4.946 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.087 5.859 -7.426 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.446 5.434 -6.887 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.111 7.045 -6.529 1.00 11.71 H new ATOM 885 N LEU A 56 8.513 3.732 -3.117 1.00 6.91 N ATOM 886 CA LEU A 56 9.063 2.932 -2.015 1.00 8.29 C ATOM 887 C LEU A 56 10.366 3.331 -1.504 1.00 8.05 C ATOM 888 O LEU A 56 10.626 3.372 -0.289 1.00 10.17 O ATOM 889 CB LEU A 56 9.107 1.495 -2.343 1.00 6.60 C ATOM 890 CG LEU A 56 7.787 0.883 -2.677 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.938 -0.643 -2.876 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.658 1.195 -1.727 1.00 8.64 C ATOM 0 H LEU A 56 8.270 3.176 -3.937 1.00 6.91 H new ATOM 0 HA LEU A 56 8.353 3.133 -1.213 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.781 1.351 -3.187 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.536 0.958 -1.497 1.00 6.60 H new ATOM 0 HG LEU A 56 7.487 1.359 -3.610 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.968 -1.076 -3.119 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.636 -0.836 -3.691 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.317 -1.094 -1.959 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.749 0.699 -2.067 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.914 0.839 -0.729 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.494 2.272 -1.698 1.00 8.64 H new ATOM 904 N SER A 57 11.286 3.657 -2.402 1.00 8.92 N ATOM 905 CA SER A 57 12.663 4.213 -2.182 1.00 9.00 C ATOM 906 C SER A 57 12.654 5.551 -1.429 1.00 9.44 C ATOM 907 O SER A 57 13.562 5.842 -0.606 1.00 10.91 O ATOM 908 CB SER A 57 13.392 4.482 -3.511 1.00 10.32 C ATOM 909 OG SER A 57 12.538 4.866 -4.620 1.00 13.59 O ATOM 0 H SER A 57 11.096 3.538 -3.397 1.00 8.92 H new ATOM 0 HA SER A 57 13.172 3.449 -1.595 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.127 5.270 -3.350 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.943 3.585 -3.792 1.00 10.32 H new ATOM 0 HG SER A 57 12.035 4.085 -4.932 1.00 13.59 H new ATOM 915 N ASP A 58 11.652 6.471 -1.780 1.00 9.11 N ATOM 916 CA ASP A 58 11.512 7.801 -1.189 1.00 7.91 C ATOM 917 C ASP A 58 11.018 7.732 0.301 1.00 9.12 C ATOM 918 O ASP A 58 11.340 8.631 1.069 1.00 8.61 O ATOM 919 CB ASP A 58 10.452 8.690 -1.978 1.00 8.41 C ATOM 920 CG ASP A 58 10.790 10.185 -1.714 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.815 10.601 -2.318 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.066 10.939 -1.004 1.00 10.05 O ATOM 0 H ASP A 58 10.942 6.268 -2.484 1.00 9.11 H new ATOM 0 HA ASP A 58 12.506 8.245 -1.244 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.491 8.473 -3.045 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.440 8.463 -1.644 1.00 8.41 H new ATOM 927 N TYR A 59 10.368 6.658 0.758 1.00 7.97 N ATOM 928 CA TYR A 59 10.076 6.429 2.148 1.00 8.45 C ATOM 929 C TYR A 59 10.945 5.465 2.825 1.00 10.98 C ATOM 930 O TYR A 59 10.723 5.004 3.943 1.00 12.95 O ATOM 931 CB TYR A 59 8.537 5.945 2.269 1.00 7.94 C ATOM 932 CG TYR A 59 7.416 6.990 1.973 1.00 6.91 C ATOM 933 CD1 TYR A 59 7.228 8.067 2.945 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.609 6.855 0.829 1.00 6.98 C ATOM 935 CE1 TYR A 59 6.209 8.985 2.705 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.581 7.784 0.616 1.00 6.52 C ATOM 937 CZ TYR A 59 5.285 8.801 1.593 1.00 6.76 C ATOM 938 OH TYR A 59 4.181 9.674 1.465 1.00 7.63 O ATOM 0 H TYR A 59 10.029 5.916 0.146 1.00 7.97 H new ATOM 0 HA TYR A 59 10.259 7.376 2.656 1.00 8.45 H new ATOM 0 HB2 TYR A 59 8.397 5.104 1.590 1.00 7.94 H new ATOM 0 HB3 TYR A 59 8.384 5.568 3.280 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.858 8.147 3.819 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.778 6.051 0.128 1.00 6.98 H new ATOM 0 HE1 TYR A 59 6.102 9.844 3.351 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.002 7.737 -0.294 1.00 6.52 H new ATOM 0 HH TYR A 59 4.413 10.551 1.835 1.00 7.63 H new ATOM 948 N ASN A 60 12.031 4.798 2.142 1.00 12.38 N ATOM 949 CA ASN A 60 12.882 3.789 2.813 1.00 13.94 C ATOM 950 C ASN A 60 12.112 2.560 3.220 1.00 14.16 C ATOM 951 O ASN A 60 12.151 2.092 4.388 1.00 14.26 O ATOM 952 CB ASN A 60 13.805 4.391 3.985 1.00 19.23 C ATOM 953 CG ASN A 60 15.091 3.746 4.223 1.00 22.65 C ATOM 954 OD1 ASN A 60 15.968 3.956 3.405 1.00 25.45 O ATOM 955 ND2 ASN A 60 15.181 2.902 5.164 1.00 24.09 N ATOM 0 H ASN A 60 12.280 4.974 1.169 1.00 12.38 H new ATOM 0 HA ASN A 60 13.592 3.456 2.056 1.00 13.94 H new ATOM 0 HB2 ASN A 60 13.991 5.442 3.762 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.235 4.359 4.913 1.00 19.23 H new ATOM 0 HD21 ASN A 60 16.030 2.346 5.271 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.405 2.778 5.814 1.00 24.09 H new ATOM 962 N ILE A 61 11.309 2.028 2.301 1.00 11.08 N ATOM 963 CA ILE A 61 10.366 0.985 2.364 1.00 11.78 C ATOM 964 C ILE A 61 11.042 -0.311 1.938 1.00 13.74 C ATOM 965 O ILE A 61 10.965 -0.694 0.802 1.00 14.60 O ATOM 966 CB ILE A 61 8.991 1.143 1.841 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.376 2.487 2.320 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.154 -0.098 2.333 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.919 2.666 1.729 1.00 11.42 C ATOM 0 H ILE A 61 11.336 2.404 1.353 1.00 11.08 H new ATOM 0 HA ILE A 61 10.080 0.990 3.416 1.00 11.78 H new ATOM 0 HB ILE A 61 8.988 1.176 0.751 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.339 2.510 3.409 1.00 11.56 H new ATOM 0 HG13 ILE A 61 9.008 3.317 2.005 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.131 -0.016 1.965 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.604 -1.015 1.952 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.147 -0.123 3.423 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.501 3.612 2.073 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.965 2.664 0.640 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.286 1.845 2.066 1.00 11.42 H new ATOM 981 N GLN A 62 11.692 -0.989 2.910 1.00 13.97 N ATOM 982 CA GLN A 62 12.725 -1.973 2.608 1.00 15.52 C ATOM 983 C GLN A 62 12.172 -3.376 2.489 1.00 13.94 C ATOM 984 O GLN A 62 11.032 -3.629 2.907 1.00 12.15 O ATOM 985 CB GLN A 62 13.821 -2.003 3.742 1.00 19.53 C ATOM 986 CG GLN A 62 14.687 -0.671 3.757 1.00 26.38 C ATOM 987 CD GLN A 62 15.362 -0.359 2.365 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.730 0.158 1.475 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.634 -0.768 2.293 1.00 32.71 N ATOM 0 H GLN A 62 11.511 -0.864 3.906 1.00 13.97 H new ATOM 0 HA GLN A 62 13.152 -1.667 1.653 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.339 -2.135 4.711 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.476 -2.861 3.593 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.050 0.167 4.042 1.00 26.38 H new ATOM 0 HG3 GLN A 62 15.461 -0.756 4.519 1.00 26.38 H new ATOM 0 HE21 GLN A 62 17.079 -1.195 3.105 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.158 -0.653 1.426 1.00 32.71 H new ATOM 998 N LYS A 63 12.984 -4.368 2.032 1.00 11.73 N ATOM 999 CA LYS A 63 12.523 -5.703 1.851 1.00 11.97 C ATOM 1000 C LYS A 63 11.950 -6.541 3.061 1.00 10.41 C ATOM 1001 O LYS A 63 12.399 -6.415 4.193 1.00 9.59 O ATOM 1002 CB LYS A 63 13.475 -6.490 0.959 1.00 13.73 C ATOM 1003 CG LYS A 63 14.683 -7.062 1.760 1.00 16.98 C ATOM 1004 CD LYS A 63 15.784 -7.450 0.780 1.00 20.19 C ATOM 1005 CE LYS A 63 17.137 -7.944 1.305 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.037 -8.473 0.228 1.00 25.97 N ATOM 0 H LYS A 63 13.965 -4.229 1.790 1.00 11.73 H new ATOM 0 HA LYS A 63 11.571 -5.525 1.351 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.934 -7.309 0.484 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.842 -5.845 0.161 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.052 -6.319 2.467 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.373 -7.930 2.342 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.383 -8.230 0.133 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.978 -6.582 0.150 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.640 -7.125 1.819 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.968 -8.727 2.044 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.933 -8.790 0.649 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.575 -9.275 -0.248 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.227 -7.722 -0.466 1.00 25.97 H new ATOM 1020 N GLU A 64 10.931 -7.408 2.855 1.00 10.04 N ATOM 1021 CA GLU A 64 10.185 -8.025 3.929 1.00 10.94 C ATOM 1022 C GLU A 64 9.811 -7.079 5.039 1.00 9.74 C ATOM 1023 O GLU A 64 10.069 -7.341 6.200 1.00 9.42 O ATOM 1024 CB GLU A 64 10.941 -9.207 4.505 1.00 18.31 C ATOM 1025 CG GLU A 64 11.442 -10.267 3.388 1.00 24.16 C ATOM 1026 CD GLU A 64 12.410 -11.331 3.899 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.061 -12.085 4.850 1.00 32.61 O ATOM 1028 OE2 GLU A 64 13.542 -11.353 3.377 1.00 31.72 O ATOM 0 H GLU A 64 10.617 -7.688 1.926 1.00 10.04 H new ATOM 0 HA GLU A 64 9.253 -8.360 3.474 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.806 -8.839 5.058 1.00 18.31 H new ATOM 0 HB3 GLU A 64 10.301 -9.722 5.221 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.570 -10.764 2.963 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.923 -9.719 2.578 1.00 24.16 H new ATOM 1035 N SER A 65 9.293 -5.823 4.604 1.00 6.85 N ATOM 1036 CA SER A 65 8.743 -4.763 5.454 1.00 6.90 C ATOM 1037 C SER A 65 7.206 -4.932 5.385 1.00 4.72 C ATOM 1038 O SER A 65 6.685 -5.691 4.590 1.00 3.91 O ATOM 1039 CB SER A 65 9.061 -3.265 5.110 1.00 7.28 C ATOM 1040 OG SER A 65 8.795 -2.369 6.160 1.00 10.56 O ATOM 0 H SER A 65 9.272 -5.571 3.616 1.00 6.85 H new ATOM 0 HA SER A 65 9.220 -4.903 6.424 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.112 -3.182 4.832 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.477 -2.971 4.238 1.00 7.28 H new ATOM 0 HG SER A 65 9.504 -1.694 6.202 1.00 10.56 H new ATOM 1046 N THR A 66 6.466 -4.412 6.333 1.00 4.48 N ATOM 1047 CA THR A 66 5.025 -4.692 6.454 1.00 3.80 C ATOM 1048 C THR A 66 4.315 -3.332 6.363 1.00 4.60 C ATOM 1049 O THR A 66 4.693 -2.390 7.063 1.00 5.33 O ATOM 1050 CB THR A 66 4.653 -5.247 7.837 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.436 -6.447 8.013 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.153 -5.633 7.790 1.00 3.40 C ATOM 0 H THR A 66 6.828 -3.782 7.049 1.00 4.48 H new ATOM 0 HA THR A 66 4.748 -5.414 5.686 1.00 3.80 H new ATOM 0 HB THR A 66 4.835 -4.533 8.640 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.236 -6.843 8.887 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.850 -6.033 8.758 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.557 -4.750 7.559 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.996 -6.388 7.020 1.00 3.40 H new ATOM 1060 N LEU A 67 3.309 -3.240 5.427 1.00 4.17 N ATOM 1061 CA LEU A 67 2.464 -2.002 5.337 1.00 3.85 C ATOM 1062 C LEU A 67 1.089 -2.317 5.867 1.00 3.80 C ATOM 1063 O LEU A 67 0.704 -3.494 6.108 1.00 5.54 O ATOM 1064 CB LEU A 67 2.233 -1.530 3.885 1.00 7.18 C ATOM 1065 CG LEU A 67 3.413 -1.489 2.909 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.892 -1.077 1.498 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.535 -0.503 3.256 1.00 11.66 C ATOM 0 H LEU A 67 3.074 -3.972 4.756 1.00 4.17 H new ATOM 0 HA LEU A 67 2.993 -1.231 5.897 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.471 -2.176 3.449 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.812 -0.526 3.931 1.00 7.18 H new ATOM 0 HG LEU A 67 3.838 -2.492 2.956 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.726 -1.045 0.797 1.00 8.12 H new ATOM 0 HD12 LEU A 67 2.157 -1.805 1.155 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.428 -0.092 1.555 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.316 -0.559 2.498 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.133 0.509 3.288 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.955 -0.758 4.229 1.00 11.66 H new ATOM 1079 N HIS A 68 0.250 -1.344 6.127 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.060 -1.545 6.714 1.00 4.17 C ATOM 1081 C HIS A 68 -2.064 -0.970 5.695 1.00 5.32 C ATOM 1082 O HIS A 68 -1.852 0.119 5.158 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.313 -0.913 8.119 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.250 -1.272 9.122 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.911 -0.560 9.163 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.118 -2.261 10.023 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.733 -1.132 10.041 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.155 -2.175 10.578 1.00 16.30 N ATOM 0 H HIS A 68 0.461 -0.365 5.933 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.165 -2.613 6.907 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.361 0.171 8.021 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.283 -1.243 8.491 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.117 0.273 8.612 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -0.870 -2.995 10.273 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.729 -0.786 10.275 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.218 -1.565 5.438 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.207 -1.125 4.509 1.00 3.97 C ATOM 1098 C LEU A 69 -5.527 -0.757 5.209 1.00 5.07 C ATOM 1099 O LEU A 69 -6.226 -1.505 5.859 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.506 -2.285 3.517 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.705 -2.149 2.533 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.558 -0.934 1.647 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.835 -3.429 1.630 1.00 9.96 C ATOM 0 H LEU A 69 -3.492 -2.425 5.913 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.820 -0.241 4.001 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.608 -2.447 2.921 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.665 -3.188 4.106 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.604 -2.037 3.139 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.412 -0.870 0.973 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.515 -0.037 2.264 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.641 -1.018 1.064 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.679 -3.311 0.951 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.920 -3.561 1.052 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.996 -4.304 2.260 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.883 0.497 5.105 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.089 1.018 5.624 1.00 6.26 C ATOM 1117 C VAL A 70 -8.011 1.319 4.481 1.00 9.22 C ATOM 1118 O VAL A 70 -7.647 1.919 3.469 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.749 2.279 6.374 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.010 3.028 6.932 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.817 1.815 7.491 1.00 8.54 C ATOM 0 H VAL A 70 -5.309 1.197 4.636 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.580 0.310 6.292 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.284 3.016 5.720 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.695 3.927 7.461 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.664 3.304 6.105 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.548 2.373 7.618 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.516 2.672 8.093 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.336 1.093 8.122 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.933 1.348 7.057 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.242 0.781 4.522 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.175 1.012 3.460 1.00 16.06 C ATOM 1133 C LEU A 71 -11.120 2.078 3.802 1.00 18.09 C ATOM 1134 O LEU A 71 -11.850 2.026 4.771 1.00 19.26 O ATOM 1135 CB LEU A 71 -10.926 -0.278 3.094 1.00 17.10 C ATOM 1136 CG LEU A 71 -9.988 -1.389 2.465 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.814 -2.614 2.033 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.131 -0.776 1.355 1.00 19.57 C ATOM 0 H LEU A 71 -9.590 0.193 5.279 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.605 1.335 2.589 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.404 -0.679 3.988 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.721 -0.040 2.387 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.290 -1.765 3.213 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -10.152 -3.366 1.603 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -11.325 -3.033 2.900 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -11.551 -2.312 1.289 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -8.488 -1.544 0.926 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.778 -0.369 0.578 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.516 0.023 1.769 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.169 3.129 2.983 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.169 4.196 3.092 1.00 25.83 C ATOM 1152 C ARG A 72 -13.637 3.805 3.001 1.00 27.74 C ATOM 1153 O ARG A 72 -14.073 2.952 2.196 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.810 5.234 2.052 1.00 28.49 C ATOM 1155 CG ARG A 72 -12.670 6.467 1.867 1.00 31.79 C ATOM 1156 CD ARG A 72 -11.890 7.578 1.076 1.00 34.05 C ATOM 1157 NE ARG A 72 -12.630 8.918 1.244 1.00 35.08 N ATOM 1158 CZ ARG A 72 -12.268 10.059 0.592 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -11.219 10.031 -0.248 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.981 11.126 0.803 1.00 35.02 N ATOM 0 H ARG A 72 -10.510 3.267 2.217 1.00 21.47 H new ATOM 0 HA ARG A 72 -12.113 4.567 4.115 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.800 5.577 2.275 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.768 4.724 1.090 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -13.581 6.203 1.329 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -12.974 6.853 2.840 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -10.869 7.661 1.449 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -11.823 7.313 0.021 1.00 34.05 H new ATOM 0 HE ARG A 72 -13.431 8.954 1.875 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -10.704 9.163 -0.392 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.938 10.878 -0.742 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -13.779 11.089 1.438 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.742 12.000 0.334 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.520 4.435 3.865 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.905 4.292 3.763 1.00 30.76 C ATOM 1176 C LEU A 73 -16.522 5.452 3.057 1.00 32.18 C ATOM 1177 O LEU A 73 -15.995 6.545 3.149 1.00 32.31 O ATOM 1178 CB LEU A 73 -16.565 4.110 5.215 1.00 30.53 C ATOM 1179 CG LEU A 73 -16.280 2.708 5.809 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -16.599 2.776 7.304 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -17.115 1.593 5.137 1.00 29.11 C ATOM 0 H LEU A 73 -14.222 5.042 4.629 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.100 3.396 3.174 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.177 4.875 5.888 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.642 4.263 5.146 1.00 30.53 H new ATOM 0 HG LEU A 73 -15.236 2.452 5.631 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -16.411 1.804 7.761 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -15.967 3.528 7.777 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -17.647 3.044 7.441 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -16.874 0.633 5.593 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.176 1.802 5.271 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -16.884 1.557 4.072 1.00 29.11 H new ATOM 1193 N ARG A 74 -17.639 5.297 2.360 1.00 33.82 N ATOM 1194 CA ARG A 74 -18.265 6.486 1.755 1.00 35.33 C ATOM 1195 C ARG A 74 -18.696 7.552 2.717 1.00 36.22 C ATOM 1196 O ARG A 74 -18.414 8.723 2.630 1.00 36.70 O ATOM 1197 CB ARG A 74 -19.428 5.925 0.872 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.920 5.079 -0.352 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.286 6.029 -1.416 1.00 39.75 C ATOM 1200 NE ARG A 74 -17.949 5.211 -2.618 1.00 41.13 N ATOM 1201 CZ ARG A 74 -17.255 5.655 -3.676 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -16.956 6.954 -3.730 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -17.034 4.903 -4.694 1.00 41.93 N ATOM 0 H ARG A 74 -18.118 4.411 2.199 1.00 33.82 H new ATOM 0 HA ARG A 74 -17.532 7.036 1.165 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -20.079 5.305 1.489 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -20.032 6.756 0.506 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.185 4.345 -0.020 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.748 4.524 -0.792 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -18.982 6.825 -1.679 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.391 6.507 -1.016 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.270 4.243 -2.636 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -17.254 7.578 -2.980 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -16.429 7.324 -4.521 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -17.389 3.947 -4.708 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -16.504 5.262 -5.488 1.00 41.93 H new ATOM 1217 N GLY A 75 -19.264 7.128 3.839 1.00 36.31 N ATOM 1218 CA GLY A 75 -19.798 7.898 4.952 1.00 36.07 C ATOM 1219 C GLY A 75 -18.786 8.489 5.891 1.00 36.16 C ATOM 1220 O GLY A 75 -19.182 9.175 6.852 1.00 36.26 O ATOM 0 H GLY A 75 -19.373 6.128 4.008 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -20.406 8.708 4.549 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -20.464 7.254 5.526 1.00 36.07 H new ATOM 1224 N GLY A 76 -17.491 8.302 5.641 1.00 36.05 N ATOM 1225 CA GLY A 76 -16.453 8.823 6.527 1.00 36.19 C ATOM 1226 C GLY A 76 -15.231 9.261 5.796 1.00 36.20 C ATOM 1227 O GLY A 76 -14.164 8.705 6.070 1.00 0.00 O ATOM 1228 OXT GLY A 76 -15.368 10.218 4.935 1.00 0.00 O ATOM 0 H GLY A 76 -17.136 7.793 4.831 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -16.854 9.665 7.091 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -16.181 8.055 7.251 1.00 36.19 H new TER 1232 GLY A 76