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 6 LYS NZ :NH3+ -175:sc= 1.2 (180deg=0) USER MOD Set 1.2: A 12 THR OG1 : rot 130:sc= 1.08 USER MOD Single : A 1 MET CE :methyl -172:sc= 0 (180deg=-0.093) USER MOD Single : A 1 MET N :NH3+ -164:sc= 2.48 (180deg=2.25) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 168:sc= 0.854 (180deg=0.641) 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 22 THR OG1 : rot 180:sc= 0.488 USER MOD Single : A 25 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 27 LYS NZ :NH3+ 169:sc= 1.25 (180deg=1.17) USER MOD Single : A 29 LYS NZ :NH3+ 151:sc= 0.461 (180deg=0.201) USER MOD Single : A 31 GLN : amide:sc= -0.317 X(o=-0.32,f=-0.57) USER MOD Single : A 33 LYS NZ :NH3+ 151:sc= 1.18 (180deg=0.644) USER MOD Single : A 40 GLN : amide:sc= -0.117 K(o=-0.12,f=-0.63) USER MOD Single : A 41 GLN : amide:sc= 0.48 K(o=0.48,f=-2.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.0111 K(o=-0.011,f=-0.69) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0191 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 90:sc= 0.262 USER MOD Single : A 60 ASN : amide:sc= -0.0161 X(o=-0.016,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 65:sc= 1.48 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.212 K(o=-0.21,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.773 -7.338 -4.805 1.00 9.67 N ATOM 2 CA MET A 1 11.790 -7.399 -3.296 1.00 10.38 C ATOM 3 C MET A 1 10.423 -7.652 -2.822 1.00 9.62 C ATOM 4 O MET A 1 9.450 -7.091 -3.328 1.00 9.62 O ATOM 5 CB MET A 1 12.495 -6.213 -2.584 1.00 13.77 C ATOM 6 CG MET A 1 11.701 -4.908 -2.386 1.00 16.29 C ATOM 7 SD MET A 1 12.566 -3.700 -1.345 1.00 17.17 S ATOM 8 CE MET A 1 11.039 -2.695 -1.372 1.00 16.11 C ATOM 0 H1 MET A 1 12.743 -7.432 -5.167 1.00 9.67 H new ATOM 0 H2 MET A 1 11.188 -8.113 -5.177 1.00 9.67 H new ATOM 0 H3 MET A 1 11.376 -6.427 -5.111 1.00 9.67 H new ATOM 0 HA MET A 1 12.433 -8.231 -3.009 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.818 -6.559 -1.602 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.395 -5.973 -3.149 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.499 -4.461 -3.360 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.736 -5.141 -1.936 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.233 -1.727 -0.911 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.718 -2.548 -2.403 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.254 -3.210 -0.818 1.00 16.11 H new ATOM 20 N GLN A 2 10.238 -8.366 -1.681 1.00 9.27 N ATOM 21 CA GLN A 2 8.947 -8.809 -1.125 1.00 9.07 C ATOM 22 C GLN A 2 8.435 -7.792 -0.072 1.00 8.72 C ATOM 23 O GLN A 2 9.217 -7.201 0.631 1.00 8.22 O ATOM 24 CB GLN A 2 9.042 -10.287 -0.584 1.00 14.46 C ATOM 25 CG GLN A 2 7.729 -10.923 -0.072 1.00 17.01 C ATOM 26 CD GLN A 2 7.978 -12.367 0.431 1.00 20.10 C ATOM 27 OE1 GLN A 2 8.590 -12.434 1.498 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.473 -13.433 -0.215 1.00 19.49 N ATOM 0 H GLN A 2 11.026 -8.658 -1.102 1.00 9.27 H new ATOM 0 HA GLN A 2 8.201 -8.832 -1.919 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.437 -10.917 -1.381 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.769 -10.306 0.228 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.317 -10.318 0.735 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.989 -10.934 -0.872 1.00 17.01 H new ATOM 0 HE21 GLN A 2 6.976 -13.307 -1.097 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.587 -14.368 0.177 1.00 19.49 H new ATOM 37 N ILE A 3 7.135 -7.617 0.046 1.00 5.87 N ATOM 38 CA ILE A 3 6.659 -6.791 1.153 1.00 5.07 C ATOM 39 C ILE A 3 5.386 -7.421 1.545 1.00 4.01 C ATOM 40 O ILE A 3 4.763 -8.244 0.806 1.00 4.61 O ATOM 41 CB ILE A 3 6.416 -5.334 0.791 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.448 -5.104 -0.352 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.772 -4.617 0.579 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.010 -3.621 -0.570 1.00 10.83 C ATOM 0 H ILE A 3 6.419 -8.007 -0.568 1.00 5.87 H new ATOM 0 HA ILE A 3 7.412 -6.753 1.940 1.00 5.07 H new ATOM 0 HB ILE A 3 5.900 -4.887 1.641 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.905 -5.469 -1.272 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.557 -5.707 -0.178 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.595 -3.573 0.320 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.358 -4.669 1.496 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.319 -5.104 -0.229 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.318 -3.566 -1.411 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.518 -3.251 0.330 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.887 -3.010 -0.781 1.00 10.83 H new ATOM 56 N PHE A 4 4.835 -7.042 2.724 1.00 4.55 N ATOM 57 CA PHE A 4 3.605 -7.631 3.240 1.00 4.68 C ATOM 58 C PHE A 4 2.488 -6.645 3.503 1.00 5.30 C ATOM 59 O PHE A 4 2.725 -5.699 4.211 1.00 5.58 O ATOM 60 CB PHE A 4 3.947 -8.447 4.580 1.00 4.83 C ATOM 61 CG PHE A 4 4.605 -9.769 4.209 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.893 -10.788 3.582 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.954 -9.870 4.502 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.588 -11.967 3.199 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.650 -11.033 4.222 1.00 10.61 C ATOM 66 CZ PHE A 4 5.914 -12.016 3.542 1.00 8.90 C ATOM 0 H PHE A 4 5.237 -6.325 3.328 1.00 4.55 H new ATOM 0 HA PHE A 4 3.224 -8.286 2.457 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.612 -7.862 5.216 1.00 4.83 H new ATOM 0 HB3 PHE A 4 3.037 -8.628 5.152 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.835 -10.685 3.391 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.468 -9.034 4.953 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.102 -12.774 2.671 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.683 -11.174 4.506 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.451 -12.909 3.258 1.00 8.90 H new ATOM 76 N VAL A 5 1.257 -6.841 2.971 1.00 4.44 N ATOM 77 CA VAL A 5 0.180 -5.892 3.245 1.00 3.87 C ATOM 78 C VAL A 5 -0.855 -6.493 4.177 1.00 4.93 C ATOM 79 O VAL A 5 -1.581 -7.411 3.864 1.00 6.84 O ATOM 80 CB VAL A 5 -0.511 -5.209 2.002 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.232 -3.925 2.500 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.551 -4.861 0.964 1.00 9.13 C ATOM 0 H VAL A 5 1.002 -7.625 2.370 1.00 4.44 H new ATOM 0 HA VAL A 5 0.697 -5.065 3.732 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.235 -5.880 1.540 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -1.719 -3.432 1.659 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -1.980 -4.194 3.246 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -0.503 -3.248 2.945 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.078 -4.389 0.103 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.276 -4.175 1.401 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.059 -5.771 0.645 1.00 9.13 H new ATOM 92 N LYS A 6 -0.946 -5.919 5.430 1.00 6.04 N ATOM 93 CA LYS A 6 -1.994 -6.191 6.325 1.00 6.12 C ATOM 94 C LYS A 6 -3.322 -5.468 6.161 1.00 6.57 C ATOM 95 O LYS A 6 -3.394 -4.269 6.430 1.00 5.76 O ATOM 96 CB LYS A 6 -1.471 -5.993 7.803 1.00 7.45 C ATOM 97 CG LYS A 6 -0.199 -6.730 8.123 1.00 11.12 C ATOM 98 CD LYS A 6 -0.373 -8.242 8.385 1.00 14.54 C ATOM 99 CE LYS A 6 0.941 -9.030 8.359 1.00 18.84 C ATOM 100 NZ LYS A 6 0.647 -10.522 8.527 1.00 20.55 N ATOM 0 H LYS A 6 -0.259 -5.258 5.792 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.258 -7.219 6.079 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.313 -4.929 7.978 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.247 -6.318 8.495 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.499 -6.597 7.296 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.257 -6.274 9.002 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.850 -8.380 9.355 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.049 -8.656 7.636 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.463 -8.855 7.418 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.599 -8.686 9.157 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 1.542 -11.047 8.594 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 0.092 -10.671 9.394 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 0.106 -10.864 7.707 1.00 20.55 H new ATOM 114 N THR A 7 -4.442 -6.181 5.861 1.00 7.41 N ATOM 115 CA THR A 7 -5.805 -5.615 5.914 1.00 7.48 C ATOM 116 C THR A 7 -6.371 -5.507 7.345 1.00 8.75 C ATOM 117 O THR A 7 -5.703 -6.014 8.250 1.00 8.58 O ATOM 118 CB THR A 7 -6.819 -6.227 4.925 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.615 -7.344 5.475 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.142 -6.825 3.690 1.00 9.17 C ATOM 0 H THR A 7 -4.418 -7.160 5.577 1.00 7.41 H new ATOM 0 HA THR A 7 -5.660 -4.596 5.554 1.00 7.48 H new ATOM 0 HB THR A 7 -7.457 -5.374 4.691 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.233 -7.674 4.789 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.899 -7.242 3.026 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.589 -6.046 3.165 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.455 -7.613 3.998 1.00 9.17 H new ATOM 128 N LEU A 8 -7.460 -4.752 7.531 1.00 9.84 N ATOM 129 CA LEU A 8 -8.051 -4.452 8.798 1.00 14.15 C ATOM 130 C LEU A 8 -8.707 -5.614 9.534 1.00 17.37 C ATOM 131 O LEU A 8 -8.764 -5.708 10.743 1.00 17.01 O ATOM 132 CB LEU A 8 -9.209 -3.441 8.561 1.00 16.63 C ATOM 133 CG LEU A 8 -8.805 -2.015 8.128 1.00 18.88 C ATOM 134 CD1 LEU A 8 -9.843 -1.137 7.399 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.263 -1.180 9.267 1.00 18.59 C ATOM 0 H LEU A 8 -7.961 -4.323 6.753 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.218 -4.099 9.406 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.871 -3.854 7.799 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.789 -3.366 9.481 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.046 -2.275 7.390 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -9.401 -0.169 7.165 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.150 -1.628 6.476 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -10.713 -0.993 8.040 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -7.997 -0.189 8.898 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.023 -1.086 10.043 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.378 -1.662 9.682 1.00 18.59 H new ATOM 147 N THR A 9 -9.096 -6.627 8.739 1.00 18.33 N ATOM 148 CA THR A 9 -9.679 -7.888 9.248 1.00 19.24 C ATOM 149 C THR A 9 -8.668 -9.034 9.084 1.00 19.48 C ATOM 150 O THR A 9 -8.969 -10.215 9.112 1.00 23.14 O ATOM 151 CB THR A 9 -11.017 -8.218 8.583 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.999 -7.956 7.130 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.067 -7.241 9.231 1.00 19.70 C ATOM 0 H THR A 9 -9.016 -6.597 7.723 1.00 18.33 H new ATOM 0 HA THR A 9 -9.892 -7.757 10.309 1.00 19.24 H new ATOM 0 HB THR A 9 -11.246 -9.274 8.726 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.872 -8.182 6.746 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.050 -7.425 8.798 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.107 -7.411 10.307 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.772 -6.210 9.037 1.00 19.70 H new ATOM 161 N GLY A 10 -7.410 -8.649 8.909 1.00 19.43 N ATOM 162 CA GLY A 10 -6.314 -9.582 9.217 1.00 18.74 C ATOM 163 C GLY A 10 -5.735 -10.267 8.025 1.00 17.62 C ATOM 164 O GLY A 10 -4.667 -10.878 8.148 1.00 19.74 O ATOM 0 H GLY A 10 -7.121 -7.732 8.568 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -5.521 -9.036 9.728 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -6.680 -10.337 9.913 1.00 18.74 H new ATOM 168 N LYS A 11 -6.321 -10.123 6.802 1.00 13.56 N ATOM 169 CA LYS A 11 -5.726 -10.771 5.643 1.00 11.91 C ATOM 170 C LYS A 11 -4.414 -10.219 5.176 1.00 10.18 C ATOM 171 O LYS A 11 -4.242 -9.019 5.235 1.00 9.10 O ATOM 172 CB LYS A 11 -6.780 -10.757 4.556 1.00 13.43 C ATOM 173 CG LYS A 11 -6.186 -11.267 3.239 1.00 16.69 C ATOM 174 CD LYS A 11 -7.223 -11.597 2.136 1.00 17.92 C ATOM 175 CE LYS A 11 -6.555 -12.244 0.876 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.580 -12.345 -0.170 1.00 21.93 N ATOM 0 H LYS A 11 -7.167 -9.585 6.617 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.444 -11.784 5.930 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.624 -11.382 4.849 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -7.163 -9.745 4.423 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.496 -10.516 2.854 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.600 -12.163 3.445 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.975 -12.277 2.537 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.743 -10.685 1.843 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.717 -11.637 0.533 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.157 -13.229 1.118 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.128 -12.578 -1.077 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.259 -13.091 0.081 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.079 -11.437 -0.256 1.00 21.93 H new ATOM 190 N THR A 12 -3.427 -11.119 4.820 1.00 9.63 N ATOM 191 CA THR A 12 -2.095 -10.687 4.453 1.00 9.85 C ATOM 192 C THR A 12 -1.903 -10.890 2.979 1.00 11.66 C ATOM 193 O THR A 12 -1.999 -11.972 2.415 1.00 12.33 O ATOM 194 CB THR A 12 -0.983 -11.399 5.123 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.155 -11.227 6.521 1.00 10.91 O ATOM 196 CG2 THR A 12 0.371 -10.792 4.751 1.00 9.63 C ATOM 0 H THR A 12 -3.563 -12.129 4.791 1.00 9.63 H new ATOM 0 HA THR A 12 -2.048 -9.645 4.768 1.00 9.85 H new ATOM 0 HB THR A 12 -0.997 -12.446 4.820 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.099 -12.098 6.967 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.166 -11.337 5.259 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.516 -10.860 3.673 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.397 -9.746 5.055 1.00 9.63 H new ATOM 204 N ILE A 13 -1.584 -9.762 2.332 1.00 10.42 N ATOM 205 CA ILE A 13 -1.274 -9.652 0.910 1.00 11.84 C ATOM 206 C ILE A 13 0.254 -9.673 0.734 1.00 10.55 C ATOM 207 O ILE A 13 0.990 -8.968 1.425 1.00 11.92 O ATOM 208 CB ILE A 13 -1.854 -8.441 0.226 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.302 -8.136 0.721 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.785 -8.657 -1.295 1.00 17.08 C ATOM 211 CD1 ILE A 13 -3.968 -6.945 -0.061 1.00 16.46 C ATOM 0 H ILE A 13 -1.534 -8.863 2.812 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.747 -10.506 0.425 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.267 -7.559 0.483 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -3.917 -9.029 0.608 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.276 -7.899 1.785 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.201 -7.788 -1.805 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.746 -8.791 -1.597 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.358 -9.544 -1.563 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -4.974 -6.775 0.323 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.371 -6.043 0.073 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.021 -7.191 -1.122 1.00 16.46 H new ATOM 223 N THR A 14 0.747 -10.599 -0.122 1.00 9.39 N ATOM 224 CA THR A 14 2.178 -10.773 -0.375 1.00 9.63 C ATOM 225 C THR A 14 2.323 -10.066 -1.691 1.00 11.20 C ATOM 226 O THR A 14 1.598 -10.453 -2.619 1.00 11.63 O ATOM 227 CB THR A 14 2.641 -12.169 -0.590 1.00 10.38 C ATOM 228 OG1 THR A 14 2.386 -12.966 0.559 1.00 16.30 O ATOM 229 CG2 THR A 14 4.167 -12.285 -0.834 1.00 11.66 C ATOM 0 H THR A 14 0.156 -11.241 -0.651 1.00 9.39 H new ATOM 0 HA THR A 14 2.753 -10.421 0.481 1.00 9.63 H new ATOM 0 HB THR A 14 2.094 -12.505 -1.471 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.696 -13.881 0.398 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.433 -13.331 -0.983 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.438 -11.712 -1.721 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.704 -11.893 0.030 1.00 11.66 H new ATOM 237 N LEU A 15 3.276 -9.035 -1.798 1.00 8.29 N ATOM 238 CA LEU A 15 3.496 -8.295 -3.010 1.00 9.03 C ATOM 239 C LEU A 15 5.048 -8.340 -3.302 1.00 8.59 C ATOM 240 O LEU A 15 5.871 -8.057 -2.418 1.00 7.79 O ATOM 241 CB LEU A 15 2.990 -6.913 -2.641 1.00 11.08 C ATOM 242 CG LEU A 15 1.421 -6.652 -2.799 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.196 -5.163 -2.646 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.868 -7.188 -4.102 1.00 15.27 C ATOM 0 H LEU A 15 3.874 -8.744 -1.025 1.00 8.29 H new ATOM 0 HA LEU A 15 3.001 -8.661 -3.910 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.264 -6.717 -1.604 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.519 -6.183 -3.254 1.00 11.08 H new ATOM 0 HG LEU A 15 0.875 -7.196 -2.028 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.133 -4.943 -2.748 1.00 15.88 H new ATOM 0 HD12 LEU A 15 1.540 -4.842 -1.663 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.752 -4.630 -3.417 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.201 -6.983 -4.155 1.00 15.27 H new ATOM 0 HD22 LEU A 15 1.373 -6.704 -4.938 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.034 -8.264 -4.152 1.00 15.27 H new ATOM 256 N GLU A 16 5.397 -8.599 -4.559 1.00 11.04 N ATOM 257 CA GLU A 16 6.729 -8.547 -5.093 1.00 11.50 C ATOM 258 C GLU A 16 6.823 -7.240 -5.939 1.00 10.13 C ATOM 259 O GLU A 16 6.153 -7.035 -6.943 1.00 9.83 O ATOM 260 CB GLU A 16 6.996 -9.701 -6.070 1.00 17.22 C ATOM 261 CG GLU A 16 8.424 -9.737 -6.755 1.00 23.33 C ATOM 262 CD GLU A 16 9.566 -10.289 -5.935 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.448 -11.498 -5.528 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.559 -9.613 -5.614 1.00 28.90 O ATOM 0 H GLU A 16 4.708 -8.865 -5.262 1.00 11.04 H new ATOM 0 HA GLU A 16 7.439 -8.598 -4.267 1.00 11.50 H new ATOM 0 HB2 GLU A 16 6.851 -10.640 -5.535 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.242 -9.662 -6.856 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.347 -10.327 -7.668 1.00 23.33 H new ATOM 0 HG3 GLU A 16 8.682 -8.721 -7.053 1.00 23.33 H new ATOM 271 N VAL A 17 7.630 -6.275 -5.355 1.00 8.99 N ATOM 272 CA VAL A 17 7.704 -4.906 -5.780 1.00 8.85 C ATOM 273 C VAL A 17 9.209 -4.645 -6.058 1.00 8.04 C ATOM 274 O VAL A 17 10.027 -5.448 -5.680 1.00 8.99 O ATOM 275 CB VAL A 17 7.169 -3.984 -4.692 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.689 -4.342 -4.483 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.082 -4.057 -3.433 1.00 10.54 C ATOM 0 H VAL A 17 8.241 -6.479 -4.564 1.00 8.99 H new ATOM 0 HA VAL A 17 7.100 -4.714 -6.667 1.00 8.85 H new ATOM 0 HB VAL A 17 7.199 -2.930 -4.966 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.266 -3.702 -3.709 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.144 -4.193 -5.415 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.607 -5.385 -4.177 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.691 -3.394 -2.661 1.00 10.54 H new ATOM 0 HG22 VAL A 17 8.102 -5.080 -3.057 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.093 -3.748 -3.698 1.00 10.54 H new ATOM 287 N GLU A 18 9.459 -3.458 -6.663 1.00 7.29 N ATOM 288 CA GLU A 18 10.803 -2.875 -6.693 1.00 7.08 C ATOM 289 C GLU A 18 10.732 -1.733 -5.667 1.00 6.45 C ATOM 290 O GLU A 18 9.624 -1.330 -5.349 1.00 5.28 O ATOM 291 CB GLU A 18 11.142 -2.243 -8.028 1.00 10.28 C ATOM 292 CG GLU A 18 11.334 -3.266 -9.140 1.00 12.65 C ATOM 293 CD GLU A 18 12.590 -4.114 -8.992 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.542 -5.151 -8.304 1.00 18.17 O ATOM 295 OE2 GLU A 18 13.588 -3.711 -9.652 1.00 14.33 O ATOM 0 H GLU A 18 8.747 -2.897 -7.131 1.00 7.29 H new ATOM 0 HA GLU A 18 11.550 -3.645 -6.498 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.346 -1.554 -8.310 1.00 10.28 H new ATOM 0 HB3 GLU A 18 12.053 -1.653 -7.924 1.00 10.28 H new ATOM 0 HG2 GLU A 18 10.465 -3.924 -9.168 1.00 12.65 H new ATOM 0 HG3 GLU A 18 11.371 -2.745 -10.097 1.00 12.65 H new ATOM 302 N PRO A 19 11.827 -1.181 -5.143 1.00 7.24 N ATOM 303 CA PRO A 19 11.734 0.045 -4.306 1.00 7.07 C ATOM 304 C PRO A 19 11.533 1.268 -5.158 1.00 6.65 C ATOM 305 O PRO A 19 11.207 2.341 -4.640 1.00 6.37 O ATOM 306 CB PRO A 19 13.102 -0.010 -3.634 1.00 7.61 C ATOM 307 CG PRO A 19 14.087 -0.586 -4.679 1.00 8.16 C ATOM 308 CD PRO A 19 13.189 -1.615 -5.384 1.00 7.49 C ATOM 0 HA PRO A 19 10.898 0.093 -3.609 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.416 0.983 -3.313 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.071 -0.638 -2.744 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.457 0.178 -5.363 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.959 -1.047 -4.215 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.404 -1.655 -6.452 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.356 -2.617 -4.988 1.00 7.49 H new ATOM 316 N SER A 20 11.732 1.167 -6.452 1.00 6.80 N ATOM 317 CA SER A 20 11.415 2.247 -7.355 1.00 6.28 C ATOM 318 C SER A 20 9.967 2.403 -7.681 1.00 8.45 C ATOM 319 O SER A 20 9.532 3.406 -8.204 1.00 7.26 O ATOM 320 CB SER A 20 12.205 2.010 -8.715 1.00 8.57 C ATOM 321 OG SER A 20 11.955 0.715 -9.285 1.00 11.13 O ATOM 0 H SER A 20 12.116 0.338 -6.906 1.00 6.80 H new ATOM 0 HA SER A 20 11.708 3.161 -6.839 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.922 2.779 -9.433 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.274 2.122 -8.533 1.00 8.57 H new ATOM 0 HG SER A 20 12.462 0.621 -10.118 1.00 11.13 H new ATOM 327 N ASP A 21 9.165 1.325 -7.432 1.00 7.50 N ATOM 328 CA ASP A 21 7.719 1.264 -7.679 1.00 7.70 C ATOM 329 C ASP A 21 6.953 2.277 -6.712 1.00 7.08 C ATOM 330 O ASP A 21 7.449 2.573 -5.644 1.00 8.11 O ATOM 331 CB ASP A 21 7.230 -0.152 -7.378 1.00 11.00 C ATOM 332 CG ASP A 21 7.549 -1.059 -8.497 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.563 -0.567 -9.675 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.607 -2.273 -8.341 1.00 18.03 O ATOM 0 H ASP A 21 9.533 0.457 -7.043 1.00 7.50 H new ATOM 0 HA ASP A 21 7.521 1.532 -8.717 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.696 -0.517 -6.463 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.154 -0.142 -7.206 1.00 11.00 H new ATOM 339 N THR A 22 5.817 2.840 -7.119 1.00 5.37 N ATOM 340 CA THR A 22 5.075 3.830 -6.340 1.00 6.01 C ATOM 341 C THR A 22 4.078 3.242 -5.380 1.00 8.01 C ATOM 342 O THR A 22 3.826 2.044 -5.314 1.00 8.11 O ATOM 343 CB THR A 22 4.330 4.889 -7.191 1.00 8.92 C ATOM 344 OG1 THR A 22 3.441 4.312 -8.070 1.00 10.22 O ATOM 345 CG2 THR A 22 5.432 5.614 -7.930 1.00 9.65 C ATOM 0 H THR A 22 5.379 2.618 -8.013 1.00 5.37 H new ATOM 0 HA THR A 22 5.876 4.314 -5.781 1.00 6.01 H new ATOM 0 HB THR A 22 3.727 5.555 -6.573 1.00 8.92 H new ATOM 0 HG1 THR A 22 2.990 5.012 -8.587 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.998 6.388 -8.563 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.112 6.072 -7.211 1.00 9.65 H new ATOM 0 HG23 THR A 22 5.982 4.905 -8.549 1.00 9.65 H new ATOM 353 N ILE A 23 3.521 4.137 -4.536 1.00 8.32 N ATOM 354 CA ILE A 23 2.430 3.898 -3.660 1.00 9.92 C ATOM 355 C ILE A 23 1.151 3.594 -4.532 1.00 10.01 C ATOM 356 O ILE A 23 0.328 2.680 -4.255 1.00 8.71 O ATOM 357 CB ILE A 23 2.315 5.130 -2.727 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.524 5.364 -1.728 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.990 5.001 -1.949 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.904 4.126 -0.983 1.00 12.30 C ATOM 0 H ILE A 23 3.866 5.094 -4.469 1.00 8.32 H new ATOM 0 HA ILE A 23 2.562 3.027 -3.018 1.00 9.92 H new ATOM 0 HB ILE A 23 2.342 6.011 -3.369 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.387 5.726 -2.287 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.256 6.144 -1.015 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.876 5.854 -1.280 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.157 4.976 -2.651 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.999 4.081 -1.365 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.736 4.345 -0.314 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.052 3.776 -0.400 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.201 3.352 -1.691 1.00 12.30 H new ATOM 372 N GLU A 24 0.933 4.354 -5.586 1.00 9.54 N ATOM 373 CA GLU A 24 -0.103 4.078 -6.537 1.00 11.81 C ATOM 374 C GLU A 24 0.030 2.743 -7.242 1.00 11.14 C ATOM 375 O GLU A 24 -0.949 2.099 -7.511 1.00 10.62 O ATOM 376 CB GLU A 24 -0.083 5.254 -7.530 1.00 19.24 C ATOM 377 CG GLU A 24 -1.225 5.191 -8.580 1.00 27.76 C ATOM 378 CD GLU A 24 -1.171 6.219 -9.728 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.040 6.738 -9.959 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.198 6.398 -10.432 1.00 34.80 O ATOM 0 H GLU A 24 1.481 5.187 -5.801 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.058 3.990 -6.019 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.160 6.190 -6.976 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.876 5.267 -8.047 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.229 4.193 -9.018 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.174 5.314 -8.058 1.00 27.76 H new ATOM 387 N ASN A 25 1.254 2.375 -7.566 1.00 9.43 N ATOM 388 CA ASN A 25 1.536 1.028 -8.087 1.00 10.96 C ATOM 389 C ASN A 25 1.317 -0.061 -7.061 1.00 9.68 C ATOM 390 O ASN A 25 0.874 -1.170 -7.347 1.00 9.33 O ATOM 391 CB ASN A 25 2.973 0.948 -8.540 1.00 16.78 C ATOM 392 CG ASN A 25 3.380 -0.323 -9.292 1.00 22.31 C ATOM 393 OD1 ASN A 25 4.187 -1.179 -8.834 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.686 -0.511 -10.448 1.00 24.70 N ATOM 0 H ASN A 25 2.073 2.977 -7.483 1.00 9.43 H new ATOM 0 HA ASN A 25 0.842 0.868 -8.912 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.177 1.805 -9.182 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.614 1.046 -7.664 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.808 -1.372 -10.982 1.00 24.70 H new ATOM 0 HD22 ASN A 25 2.044 0.209 -10.780 1.00 24.70 H new ATOM 401 N VAL A 26 1.610 0.132 -5.753 1.00 6.52 N ATOM 402 CA VAL A 26 1.105 -0.852 -4.759 1.00 5.53 C ATOM 403 C VAL A 26 -0.411 -0.895 -4.686 1.00 4.42 C ATOM 404 O VAL A 26 -0.966 -2.021 -4.665 1.00 3.40 O ATOM 405 CB VAL A 26 1.697 -0.601 -3.365 1.00 3.86 C ATOM 406 CG1 VAL A 26 0.985 -1.456 -2.273 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.135 -1.038 -3.454 1.00 8.12 C ATOM 0 H VAL A 26 2.157 0.906 -5.376 1.00 6.52 H new ATOM 0 HA VAL A 26 1.440 -1.828 -5.111 1.00 5.53 H new ATOM 0 HB VAL A 26 1.579 0.446 -3.086 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.432 -1.250 -1.301 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.075 -1.202 -2.246 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.099 -2.514 -2.508 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.622 -0.887 -2.490 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.179 -2.094 -3.721 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.647 -0.450 -4.216 1.00 8.12 H new ATOM 417 N LYS A 27 -1.172 0.190 -4.823 1.00 2.64 N ATOM 418 CA LYS A 27 -2.625 0.195 -4.883 1.00 4.14 C ATOM 419 C LYS A 27 -3.118 -0.527 -6.106 1.00 5.58 C ATOM 420 O LYS A 27 -4.196 -1.142 -5.977 1.00 4.11 O ATOM 421 CB LYS A 27 -3.316 1.577 -4.786 1.00 3.97 C ATOM 422 CG LYS A 27 -2.924 2.331 -3.517 1.00 7.45 C ATOM 423 CD LYS A 27 -3.380 3.774 -3.446 1.00 9.02 C ATOM 424 CE LYS A 27 -3.296 4.304 -2.008 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.711 5.737 -1.885 1.00 15.47 N ATOM 0 H LYS A 27 -0.772 1.125 -4.898 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.914 -0.330 -3.972 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -3.052 2.175 -5.658 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.397 1.443 -4.807 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.331 1.797 -2.658 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.838 2.307 -3.422 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.762 4.388 -4.101 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.405 3.854 -3.808 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.928 3.692 -1.364 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.273 4.196 -1.646 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.813 5.984 -0.880 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -2.989 6.346 -2.320 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.620 5.878 -2.370 1.00 15.47 H new ATOM 439 N ALA A 28 -2.455 -0.456 -7.282 1.00 6.61 N ATOM 440 CA ALA A 28 -2.841 -1.119 -8.552 1.00 7.74 C ATOM 441 C ALA A 28 -2.811 -2.630 -8.454 1.00 9.17 C ATOM 442 O ALA A 28 -3.755 -3.284 -8.903 1.00 11.45 O ATOM 443 CB ALA A 28 -1.771 -0.703 -9.559 1.00 7.68 C ATOM 0 H ALA A 28 -1.598 0.089 -7.378 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.857 -0.831 -8.823 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.987 -1.155 -10.527 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -1.767 0.382 -9.658 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.794 -1.039 -9.212 1.00 7.68 H new ATOM 449 N LYS A 29 -1.760 -3.165 -7.839 1.00 8.96 N ATOM 450 CA LYS A 29 -1.517 -4.607 -7.512 1.00 7.90 C ATOM 451 C LYS A 29 -2.546 -5.238 -6.551 1.00 6.92 C ATOM 452 O LYS A 29 -3.077 -6.392 -6.667 1.00 6.87 O ATOM 453 CB LYS A 29 -0.067 -4.867 -7.099 1.00 10.28 C ATOM 454 CG LYS A 29 0.888 -4.971 -8.358 1.00 14.94 C ATOM 455 CD LYS A 29 2.308 -5.428 -8.057 1.00 19.69 C ATOM 456 CE LYS A 29 3.208 -5.399 -9.234 1.00 22.63 C ATOM 457 NZ LYS A 29 4.601 -5.615 -8.883 1.00 24.98 N ATOM 0 H LYS A 29 -0.988 -2.578 -7.524 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.682 -5.139 -8.449 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.276 -4.064 -6.447 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.012 -5.791 -6.523 1.00 10.28 H new ATOM 0 HG2 LYS A 29 0.445 -5.663 -9.074 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.932 -3.996 -8.842 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.726 -4.793 -7.276 1.00 19.69 H new ATOM 0 HD3 LYS A 29 2.277 -6.443 -7.660 1.00 19.69 H new ATOM 0 HE2 LYS A 29 2.894 -6.164 -9.944 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.110 -4.437 -9.737 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.095 -6.063 -9.681 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 5.050 -4.702 -8.667 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 4.657 -6.235 -8.050 1.00 24.98 H new ATOM 471 N ILE A 30 -2.844 -4.393 -5.549 1.00 4.57 N ATOM 472 CA ILE A 30 -3.922 -4.715 -4.624 1.00 5.58 C ATOM 473 C ILE A 30 -5.260 -4.724 -5.367 1.00 7.26 C ATOM 474 O ILE A 30 -6.049 -5.582 -5.054 1.00 9.46 O ATOM 475 CB ILE A 30 -3.900 -3.701 -3.459 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.619 -3.989 -2.619 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.216 -3.760 -2.640 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.281 -2.989 -1.526 1.00 2.00 C ATOM 0 H ILE A 30 -2.365 -3.511 -5.369 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.785 -5.712 -4.205 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.852 -2.675 -3.824 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.727 -4.972 -2.160 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.771 -4.047 -3.301 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.171 -3.035 -1.827 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -6.059 -3.525 -3.289 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -5.343 -4.761 -2.227 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.370 -3.302 -1.016 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.130 -2.004 -1.968 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.101 -2.943 -0.809 1.00 2.00 H new ATOM 490 N GLN A 31 -5.492 -3.861 -6.328 1.00 7.06 N ATOM 491 CA GLN A 31 -6.733 -3.982 -7.053 1.00 8.67 C ATOM 492 C GLN A 31 -6.744 -5.178 -7.973 1.00 10.90 C ATOM 493 O GLN A 31 -7.726 -5.957 -8.077 1.00 9.63 O ATOM 494 CB GLN A 31 -6.860 -2.711 -7.902 1.00 9.12 C ATOM 495 CG GLN A 31 -8.287 -2.597 -8.553 1.00 10.76 C ATOM 496 CD GLN A 31 -8.531 -1.357 -9.281 1.00 13.78 C ATOM 497 OE1 GLN A 31 -7.631 -0.703 -9.847 1.00 14.48 O ATOM 498 NE2 GLN A 31 -9.865 -0.975 -9.436 1.00 14.76 N ATOM 0 H GLN A 31 -4.873 -3.104 -6.616 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.555 -4.110 -6.348 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.671 -1.836 -7.280 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -6.101 -2.717 -8.684 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -8.428 -3.436 -9.235 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -9.037 -2.695 -7.769 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -10.604 -1.506 -8.976 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -10.100 -0.165 -10.010 1.00 14.76 H new ATOM 507 N ASP A 32 -5.551 -5.466 -8.564 1.00 10.93 N ATOM 508 CA ASP A 32 -5.401 -6.717 -9.322 1.00 14.01 C ATOM 509 C ASP A 32 -5.726 -7.989 -8.532 1.00 14.04 C ATOM 510 O ASP A 32 -6.479 -8.784 -9.078 1.00 13.39 O ATOM 511 CB ASP A 32 -4.006 -6.760 -10.037 1.00 18.01 C ATOM 512 CG ASP A 32 -3.905 -7.919 -11.028 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.497 -9.063 -10.624 1.00 25.17 O ATOM 514 OD2 ASP A 32 -3.909 -7.655 -12.261 1.00 26.29 O ATOM 0 H ASP A 32 -4.722 -4.873 -8.529 1.00 10.93 H new ATOM 0 HA ASP A 32 -6.172 -6.708 -10.093 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.838 -5.819 -10.561 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.218 -6.853 -9.289 1.00 18.01 H new ATOM 519 N LYS A 33 -5.283 -8.043 -7.283 1.00 14.22 N ATOM 520 CA LYS A 33 -5.499 -9.172 -6.425 1.00 14.00 C ATOM 521 C LYS A 33 -6.887 -9.128 -5.774 1.00 12.37 C ATOM 522 O LYS A 33 -7.536 -10.115 -5.712 1.00 12.17 O ATOM 523 CB LYS A 33 -4.476 -9.307 -5.243 1.00 18.62 C ATOM 524 CG LYS A 33 -3.007 -9.578 -5.704 1.00 24.00 C ATOM 525 CD LYS A 33 -2.084 -10.195 -4.678 1.00 27.61 C ATOM 526 CE LYS A 33 -0.790 -10.665 -5.319 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.125 -11.662 -4.518 1.00 30.06 N ATOM 0 H LYS A 33 -4.758 -7.287 -6.843 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.380 -10.020 -7.099 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.498 -8.392 -4.651 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.797 -10.118 -4.589 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.037 -10.234 -6.574 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.572 -8.634 -6.031 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -1.863 -9.466 -3.898 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.582 -11.037 -4.196 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.002 -11.075 -6.307 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.126 -9.813 -5.463 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.426 -12.292 -5.135 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.513 -11.195 -3.842 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.833 -12.219 -3.998 1.00 30.06 H new ATOM 541 N GLU A 34 -7.360 -7.984 -5.266 1.00 10.11 N ATOM 542 CA GLU A 34 -8.463 -7.981 -4.300 1.00 10.07 C ATOM 543 C GLU A 34 -9.654 -7.135 -4.821 1.00 9.32 C ATOM 544 O GLU A 34 -10.688 -7.125 -4.145 1.00 11.61 O ATOM 545 CB GLU A 34 -8.061 -7.304 -2.953 1.00 14.77 C ATOM 546 CG GLU A 34 -6.928 -8.043 -2.163 1.00 18.75 C ATOM 547 CD GLU A 34 -7.290 -9.524 -1.710 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.275 -9.729 -0.983 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.560 -10.468 -2.101 1.00 21.95 O ATOM 0 H GLU A 34 -7.001 -7.059 -5.504 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.723 -9.030 -4.159 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.737 -6.284 -3.157 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.944 -7.237 -2.318 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.033 -8.076 -2.784 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.680 -7.457 -1.278 1.00 18.75 H new ATOM 556 N GLY A 35 -9.567 -6.367 -5.930 1.00 7.22 N ATOM 557 CA GLY A 35 -10.696 -5.617 -6.659 1.00 6.29 C ATOM 558 C GLY A 35 -11.078 -4.274 -6.103 1.00 6.93 C ATOM 559 O GLY A 35 -11.857 -3.579 -6.728 1.00 7.41 O ATOM 0 H GLY A 35 -8.669 -6.225 -6.393 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.400 -5.484 -7.700 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.583 -6.251 -6.658 1.00 6.29 H new ATOM 563 N ILE A 36 -10.446 -3.813 -5.030 1.00 5.86 N ATOM 564 CA ILE A 36 -10.750 -2.589 -4.449 1.00 6.07 C ATOM 565 C ILE A 36 -10.203 -1.423 -5.223 1.00 6.36 C ATOM 566 O ILE A 36 -8.975 -1.477 -5.448 1.00 6.18 O ATOM 567 CB ILE A 36 -10.222 -2.495 -3.020 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.568 -3.696 -2.208 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.728 -1.234 -2.353 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.903 -3.676 -0.794 1.00 9.49 C ATOM 0 H ILE A 36 -9.697 -4.320 -4.558 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.839 -2.538 -4.452 1.00 6.07 H new ATOM 0 HB ILE A 36 -9.134 -2.454 -3.079 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.651 -3.755 -2.096 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.254 -4.593 -2.741 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -10.343 -1.181 -1.335 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -10.388 -0.364 -2.915 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.818 -1.247 -2.329 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -10.188 -4.573 -0.245 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.819 -3.646 -0.902 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -10.237 -2.794 -0.247 1.00 9.49 H new ATOM 582 N PRO A 37 -10.939 -0.415 -5.691 1.00 8.65 N ATOM 583 CA PRO A 37 -10.447 0.868 -6.228 1.00 9.18 C ATOM 584 C PRO A 37 -9.248 1.518 -5.491 1.00 9.85 C ATOM 585 O PRO A 37 -9.310 1.630 -4.286 1.00 8.51 O ATOM 586 CB PRO A 37 -11.772 1.768 -6.183 1.00 11.42 C ATOM 587 CG PRO A 37 -12.921 0.779 -6.306 1.00 9.27 C ATOM 588 CD PRO A 37 -12.439 -0.493 -5.598 1.00 8.33 C ATOM 0 HA PRO A 37 -10.006 0.741 -7.217 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.835 2.333 -5.253 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.785 2.492 -6.997 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.827 1.169 -5.841 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.159 0.581 -7.351 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.774 -0.524 -4.561 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.823 -1.390 -6.084 1.00 8.33 H new ATOM 596 N PRO A 38 -8.211 2.132 -6.185 1.00 8.71 N ATOM 597 CA PRO A 38 -7.219 2.950 -5.533 1.00 9.08 C ATOM 598 C PRO A 38 -7.730 4.036 -4.678 1.00 9.28 C ATOM 599 O PRO A 38 -7.041 4.391 -3.727 1.00 6.50 O ATOM 600 CB PRO A 38 -6.248 3.377 -6.685 1.00 10.31 C ATOM 601 CG PRO A 38 -6.407 2.269 -7.729 1.00 10.81 C ATOM 602 CD PRO A 38 -7.796 1.662 -7.527 1.00 12.00 C ATOM 0 HA PRO A 38 -6.692 2.388 -4.761 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.516 4.352 -7.093 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.219 3.450 -6.334 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.304 2.671 -8.737 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.633 1.511 -7.608 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.491 1.995 -8.297 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.765 0.573 -7.575 1.00 12.00 H new ATOM 610 N ASP A 39 -8.881 4.544 -4.974 1.00 11.20 N ATOM 611 CA ASP A 39 -9.526 5.678 -4.260 1.00 14.96 C ATOM 612 C ASP A 39 -10.204 5.115 -3.004 1.00 13.99 C ATOM 613 O ASP A 39 -10.663 5.944 -2.162 1.00 13.75 O ATOM 614 CB ASP A 39 -10.584 6.327 -5.267 1.00 24.16 C ATOM 615 CG ASP A 39 -9.858 6.989 -6.432 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.243 8.070 -6.311 1.00 34.22 O ATOM 617 OD2 ASP A 39 -10.008 6.480 -7.592 1.00 35.55 O ATOM 0 H ASP A 39 -9.448 4.191 -5.745 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.816 6.445 -3.951 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -11.262 5.559 -5.640 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.193 7.063 -4.742 1.00 24.16 H new ATOM 622 N GLN A 40 -10.387 3.850 -2.836 1.00 11.60 N ATOM 623 CA GLN A 40 -11.133 3.306 -1.688 1.00 10.76 C ATOM 624 C GLN A 40 -10.087 2.772 -0.710 1.00 8.01 C ATOM 625 O GLN A 40 -10.362 2.152 0.333 1.00 8.96 O ATOM 626 CB GLN A 40 -12.077 2.149 -2.171 1.00 11.14 C ATOM 627 CG GLN A 40 -13.116 1.719 -1.156 1.00 14.85 C ATOM 628 CD GLN A 40 -13.944 0.522 -1.643 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.808 -0.603 -1.039 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.624 0.634 -2.844 1.00 18.16 N ATOM 0 H GLN A 40 -10.034 3.139 -3.477 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.756 4.065 -1.215 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.586 2.469 -3.080 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.466 1.285 -2.435 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.621 1.459 -0.220 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.781 2.556 -0.943 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.713 1.544 -3.297 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.036 -0.193 -3.276 1.00 18.16 H new ATOM 639 N GLN A 41 -8.774 2.933 -1.030 1.00 6.52 N ATOM 640 CA GLN A 41 -7.604 2.417 -0.339 1.00 3.87 C ATOM 641 C GLN A 41 -6.793 3.585 0.136 1.00 4.79 C ATOM 642 O GLN A 41 -6.554 4.542 -0.553 1.00 6.34 O ATOM 643 CB GLN A 41 -6.653 1.642 -1.305 1.00 4.20 C ATOM 644 CG GLN A 41 -7.218 0.282 -1.806 1.00 3.20 C ATOM 645 CD GLN A 41 -6.083 -0.331 -2.605 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.945 -0.297 -2.170 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.384 -0.708 -3.890 1.00 7.13 N ATOM 0 H GLN A 41 -8.506 3.476 -1.851 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.958 1.763 0.458 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.438 2.273 -2.168 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.705 1.463 -0.797 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.508 -0.358 -0.973 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -8.106 0.424 -2.422 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.354 -0.719 -4.204 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.637 -0.977 -4.531 1.00 7.13 H new ATOM 656 N ARG A 42 -6.428 3.521 1.409 1.00 5.73 N ATOM 657 CA ARG A 42 -5.477 4.353 2.117 1.00 6.97 C ATOM 658 C ARG A 42 -4.514 3.366 2.665 1.00 7.15 C ATOM 659 O ARG A 42 -4.849 2.203 2.959 1.00 7.33 O ATOM 660 CB ARG A 42 -6.241 5.119 3.226 1.00 13.23 C ATOM 661 CG ARG A 42 -5.398 6.010 4.147 1.00 21.27 C ATOM 662 CD ARG A 42 -6.168 6.579 5.385 1.00 26.14 C ATOM 663 NE ARG A 42 -7.044 7.722 4.876 1.00 32.26 N ATOM 664 CZ ARG A 42 -7.890 8.446 5.552 1.00 34.32 C ATOM 665 NH1 ARG A 42 -8.286 8.078 6.758 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.341 9.492 4.952 1.00 36.39 N ATOM 0 H ARG A 42 -6.831 2.817 2.027 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.971 5.107 1.514 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.000 5.741 2.751 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.767 4.391 3.843 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -4.541 5.437 4.501 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.006 6.844 3.565 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.777 5.804 5.851 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.471 6.935 6.143 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.956 7.946 3.885 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -7.929 7.217 7.171 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -8.949 8.655 7.275 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.032 9.709 4.004 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.007 10.103 5.424 1.00 36.39 H new ATOM 680 N LEU A 43 -3.247 3.762 2.762 1.00 4.65 N ATOM 681 CA LEU A 43 -2.161 2.957 2.940 1.00 3.51 C ATOM 682 C LEU A 43 -1.294 3.495 4.061 1.00 5.56 C ATOM 683 O LEU A 43 -0.677 4.523 4.004 1.00 4.19 O ATOM 684 CB LEU A 43 -1.318 2.699 1.725 1.00 3.74 C ATOM 685 CG LEU A 43 -1.976 1.791 0.674 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.974 1.675 -0.544 1.00 9.55 C ATOM 687 CD2 LEU A 43 -2.296 0.371 1.351 1.00 6.41 C ATOM 0 H LEU A 43 -2.991 4.748 2.707 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.585 1.985 3.192 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -1.072 3.653 1.259 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.378 2.247 2.040 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.920 2.193 0.307 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.408 1.036 -1.313 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.789 2.666 -0.958 1.00 9.55 H new ATOM 0 HD13 LEU A 43 -0.034 1.243 -0.202 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.764 -0.285 0.617 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -1.369 -0.081 1.703 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.973 0.514 2.193 1.00 6.41 H new ATOM 699 N ILE A 44 -1.230 2.748 5.140 1.00 4.58 N ATOM 700 CA ILE A 44 -0.467 3.138 6.361 1.00 5.55 C ATOM 701 C ILE A 44 0.812 2.290 6.368 1.00 5.46 C ATOM 702 O ILE A 44 0.845 1.094 5.985 1.00 6.04 O ATOM 703 CB ILE A 44 -1.302 3.050 7.658 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.045 4.407 8.003 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.434 2.823 8.954 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.841 4.964 6.824 1.00 13.90 C ATOM 0 H ILE A 44 -1.698 1.845 5.221 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.202 4.195 6.330 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.974 2.220 7.442 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.718 4.243 8.845 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -1.311 5.147 8.321 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.087 2.771 9.825 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.121 1.890 8.861 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.265 3.651 9.073 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.328 5.893 7.120 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.167 5.157 5.989 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.597 4.239 6.520 1.00 13.90 H new ATOM 718 N PHE A 45 1.937 2.912 6.776 1.00 6.75 N ATOM 719 CA PHE A 45 3.167 2.292 7.149 1.00 4.70 C ATOM 720 C PHE A 45 3.749 3.144 8.291 1.00 6.34 C ATOM 721 O PHE A 45 3.669 4.374 8.302 1.00 5.45 O ATOM 722 CB PHE A 45 4.123 2.302 5.970 1.00 5.51 C ATOM 723 CG PHE A 45 5.579 2.064 6.204 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.954 0.805 6.464 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.562 3.048 6.230 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.271 0.409 6.568 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.928 2.718 6.207 1.00 6.64 C ATOM 728 CZ PHE A 45 8.282 1.375 6.483 1.00 6.84 C ATOM 0 H PHE A 45 1.984 3.928 6.849 1.00 6.75 H new ATOM 0 HA PHE A 45 3.015 1.258 7.457 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.778 1.548 5.263 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.025 3.269 5.478 1.00 5.51 H new ATOM 0 HD1 PHE A 45 5.184 0.060 6.599 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.269 4.087 6.269 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.520 -0.632 6.713 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.680 3.461 5.987 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.316 1.099 6.626 1.00 6.84 H new ATOM 738 N ALA A 46 4.307 2.430 9.310 1.00 6.53 N ATOM 739 CA ALA A 46 4.761 3.029 10.526 1.00 7.15 C ATOM 740 C ALA A 46 3.852 4.005 11.188 1.00 9.00 C ATOM 741 O ALA A 46 4.286 5.060 11.652 1.00 11.15 O ATOM 742 CB ALA A 46 6.109 3.687 10.277 1.00 8.99 C ATOM 0 H ALA A 46 4.440 1.419 9.276 1.00 6.53 H new ATOM 0 HA ALA A 46 4.812 2.200 11.232 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.465 4.147 11.199 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.826 2.935 9.947 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.004 4.451 9.507 1.00 8.99 H new ATOM 748 N GLY A 47 2.534 3.687 11.332 1.00 9.35 N ATOM 749 CA GLY A 47 1.559 4.522 11.987 1.00 11.68 C ATOM 750 C GLY A 47 1.081 5.667 11.151 1.00 11.14 C ATOM 751 O GLY A 47 0.260 6.506 11.506 1.00 13.93 O ATOM 0 H GLY A 47 2.139 2.816 10.977 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.703 3.910 12.271 1.00 11.68 H new ATOM 0 HA3 GLY A 47 1.990 4.913 12.908 1.00 11.68 H new ATOM 755 N LYS A 48 1.576 5.777 9.916 1.00 10.47 N ATOM 756 CA LYS A 48 1.392 6.914 9.092 1.00 8.82 C ATOM 757 C LYS A 48 0.957 6.603 7.656 1.00 7.68 C ATOM 758 O LYS A 48 1.529 5.734 6.955 1.00 6.47 O ATOM 759 CB LYS A 48 2.748 7.662 9.076 1.00 9.74 C ATOM 760 CG LYS A 48 3.179 8.203 10.410 1.00 14.14 C ATOM 761 CD LYS A 48 4.379 9.149 10.310 1.00 16.32 C ATOM 762 CE LYS A 48 5.709 8.592 9.822 1.00 20.04 C ATOM 763 NZ LYS A 48 6.587 9.785 9.557 1.00 23.92 N ATOM 0 H LYS A 48 2.128 5.042 9.474 1.00 10.47 H new ATOM 0 HA LYS A 48 0.575 7.506 9.506 1.00 8.82 H new ATOM 0 HB2 LYS A 48 3.518 6.984 8.708 1.00 9.74 H new ATOM 0 HB3 LYS A 48 2.684 8.488 8.367 1.00 9.74 H new ATOM 0 HG2 LYS A 48 2.344 8.731 10.869 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.432 7.372 11.069 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.100 9.968 9.647 1.00 16.32 H new ATOM 0 HD3 LYS A 48 4.543 9.580 11.297 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.156 7.937 10.570 1.00 20.04 H new ATOM 0 HE3 LYS A 48 5.575 7.998 8.918 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.516 9.464 9.218 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.145 10.388 8.834 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 6.708 10.329 10.435 1.00 23.92 H new ATOM 777 N GLN A 49 0.059 7.408 7.078 1.00 8.89 N ATOM 778 CA GLN A 49 -0.364 7.428 5.710 1.00 7.18 C ATOM 779 C GLN A 49 0.886 7.504 4.731 1.00 8.23 C ATOM 780 O GLN A 49 1.968 8.054 4.915 1.00 9.70 O ATOM 781 CB GLN A 49 -1.355 8.584 5.450 1.00 11.67 C ATOM 782 CG GLN A 49 -2.809 8.487 5.986 1.00 15.82 C ATOM 783 CD GLN A 49 -3.648 9.658 5.506 1.00 20.21 C ATOM 784 OE1 GLN A 49 -3.464 10.182 4.359 1.00 23.23 O ATOM 785 NE2 GLN A 49 -4.546 10.169 6.399 1.00 20.67 N ATOM 0 H GLN A 49 -0.424 8.122 7.624 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.889 6.495 5.506 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.915 9.490 5.866 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.415 8.725 4.371 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.261 7.552 5.654 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.798 8.466 7.076 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -4.669 9.725 7.309 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -5.094 10.994 6.156 1.00 20.67 H new ATOM 794 N LEU A 50 0.571 7.013 3.462 1.00 6.51 N ATOM 795 CA LEU A 50 1.409 7.036 2.301 1.00 7.41 C ATOM 796 C LEU A 50 0.604 7.728 1.210 1.00 8.27 C ATOM 797 O LEU A 50 -0.572 7.547 1.003 1.00 8.34 O ATOM 798 CB LEU A 50 1.846 5.582 1.774 1.00 7.13 C ATOM 799 CG LEU A 50 2.414 4.655 2.902 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.624 3.263 2.415 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.748 5.210 3.306 1.00 9.11 C ATOM 0 H LEU A 50 -0.333 6.580 3.271 1.00 6.51 H new ATOM 0 HA LEU A 50 2.336 7.549 2.558 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.985 5.097 1.315 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.600 5.698 0.995 1.00 7.13 H new ATOM 0 HG LEU A 50 1.704 4.626 3.729 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.019 2.650 3.225 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.674 2.849 2.076 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.333 3.270 1.587 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.177 4.589 4.093 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.415 5.217 2.444 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.622 6.228 3.675 1.00 9.11 H new ATOM 813 N GLU A 51 1.262 8.537 0.349 1.00 9.43 N ATOM 814 CA GLU A 51 0.588 9.207 -0.735 1.00 11.90 C ATOM 815 C GLU A 51 1.183 8.779 -2.098 1.00 11.49 C ATOM 816 O GLU A 51 2.311 8.416 -2.315 1.00 9.88 O ATOM 817 CB GLU A 51 0.731 10.708 -0.584 1.00 16.56 C ATOM 818 CG GLU A 51 -0.076 11.369 0.583 1.00 26.06 C ATOM 819 CD GLU A 51 -1.565 11.324 0.337 1.00 29.86 C ATOM 820 OE1 GLU A 51 -2.011 11.750 -0.767 1.00 33.44 O ATOM 821 OE2 GLU A 51 -2.319 10.910 1.245 1.00 32.13 O ATOM 0 H GLU A 51 2.262 8.728 0.402 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.466 8.930 -0.703 1.00 11.90 H new ATOM 0 HB2 GLU A 51 1.787 10.938 -0.443 1.00 16.56 H new ATOM 0 HB3 GLU A 51 0.425 11.176 -1.519 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.153 10.857 1.518 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.241 12.405 0.702 1.00 26.06 H new ATOM 828 N ASP A 52 0.264 8.748 -3.053 1.00 12.71 N ATOM 829 CA ASP A 52 0.302 8.011 -4.294 1.00 16.56 C ATOM 830 C ASP A 52 1.564 8.162 -5.139 1.00 15.83 C ATOM 831 O ASP A 52 2.091 7.198 -5.715 1.00 17.21 O ATOM 832 CB ASP A 52 -0.975 8.371 -5.122 1.00 21.05 C ATOM 833 CG ASP A 52 -2.189 8.266 -4.210 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.493 7.120 -3.780 1.00 28.37 O ATOM 835 OD2 ASP A 52 -2.892 9.295 -3.910 1.00 25.82 O ATOM 0 H ASP A 52 -0.598 9.286 -2.965 1.00 12.71 H new ATOM 0 HA ASP A 52 0.322 6.958 -4.014 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.892 9.380 -5.527 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.079 7.695 -5.970 1.00 21.05 H new ATOM 840 N GLY A 53 2.067 9.395 -5.359 1.00 15.00 N ATOM 841 CA GLY A 53 3.210 9.701 -6.220 1.00 11.77 C ATOM 842 C GLY A 53 4.588 9.330 -5.751 1.00 11.10 C ATOM 843 O GLY A 53 5.537 9.283 -6.486 1.00 11.25 O ATOM 0 H GLY A 53 1.669 10.227 -4.924 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.043 9.208 -7.178 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.203 10.775 -6.409 1.00 11.77 H new ATOM 847 N ARG A 54 4.691 9.010 -4.453 1.00 8.53 N ATOM 848 CA ARG A 54 5.957 8.640 -3.882 1.00 9.05 C ATOM 849 C ARG A 54 6.431 7.234 -4.279 1.00 8.96 C ATOM 850 O ARG A 54 5.604 6.349 -4.482 1.00 11.60 O ATOM 851 CB ARG A 54 5.883 8.702 -2.344 1.00 7.97 C ATOM 852 CG ARG A 54 5.724 10.102 -1.633 1.00 9.62 C ATOM 853 CD ARG A 54 7.038 10.883 -1.479 1.00 12.20 C ATOM 854 NE ARG A 54 6.650 12.193 -0.841 1.00 18.23 N ATOM 855 CZ ARG A 54 7.506 13.236 -0.725 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.833 13.036 -0.911 1.00 25.50 N ATOM 857 NH2 ARG A 54 7.033 14.445 -0.455 1.00 23.38 N ATOM 0 H ARG A 54 3.909 9.005 -3.798 1.00 8.53 H new ATOM 0 HA ARG A 54 6.676 9.356 -4.279 1.00 9.05 H new ATOM 0 HB2 ARG A 54 5.045 8.079 -2.031 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.789 8.238 -1.954 1.00 7.97 H new ATOM 0 HG2 ARG A 54 5.019 10.708 -2.202 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.288 9.948 -0.646 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.749 10.338 -0.858 1.00 12.20 H new ATOM 0 HD3 ARG A 54 7.516 11.043 -2.445 1.00 12.20 H new ATOM 0 HE ARG A 54 5.701 12.298 -0.481 1.00 18.23 H new ATOM 0 HH11 ARG A 54 9.182 12.104 -1.137 1.00 25.50 H new ATOM 0 HH12 ARG A 54 9.483 13.817 -0.825 1.00 25.50 H new ATOM 0 HH21 ARG A 54 6.030 14.585 -0.336 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.672 15.235 -0.366 1.00 23.38 H new ATOM 871 N THR A 55 7.748 7.035 -4.470 1.00 9.05 N ATOM 872 CA THR A 55 8.394 5.724 -4.430 1.00 9.03 C ATOM 873 C THR A 55 8.434 5.036 -3.057 1.00 8.15 C ATOM 874 O THR A 55 8.550 5.707 -1.982 1.00 5.91 O ATOM 875 CB THR A 55 9.786 5.623 -5.124 1.00 11.15 C ATOM 876 OG1 THR A 55 10.710 6.456 -4.414 1.00 11.95 O ATOM 877 CG2 THR A 55 9.645 6.081 -6.566 1.00 11.71 C ATOM 0 H THR A 55 8.398 7.798 -4.659 1.00 9.05 H new ATOM 0 HA THR A 55 7.694 5.161 -5.047 1.00 9.03 H new ATOM 0 HB THR A 55 10.155 4.597 -5.115 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.592 6.402 -4.838 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.612 6.016 -7.065 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.927 5.443 -7.082 1.00 11.71 H new ATOM 0 HG23 THR A 55 9.295 7.113 -6.587 1.00 11.71 H new ATOM 885 N LEU A 56 8.437 3.691 -3.035 1.00 6.91 N ATOM 886 CA LEU A 56 8.669 3.000 -1.762 1.00 8.29 C ATOM 887 C LEU A 56 10.074 3.345 -1.220 1.00 8.05 C ATOM 888 O LEU A 56 10.231 3.489 0.007 1.00 10.17 O ATOM 889 CB LEU A 56 8.549 1.480 -2.124 1.00 6.60 C ATOM 890 CG LEU A 56 7.154 1.063 -2.527 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.103 -0.390 -3.033 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.249 1.191 -1.340 1.00 8.64 C ATOM 0 H LEU A 56 8.289 3.088 -3.844 1.00 6.91 H new ATOM 0 HA LEU A 56 7.965 3.288 -0.981 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.237 1.254 -2.939 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.864 0.885 -1.267 1.00 6.60 H new ATOM 0 HG LEU A 56 6.835 1.713 -3.342 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.080 -0.643 -3.310 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.751 -0.495 -3.903 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.442 -1.062 -2.244 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.238 0.893 -1.619 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.609 0.548 -0.537 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.240 2.226 -0.999 1.00 8.64 H new ATOM 904 N SER A 57 11.065 3.599 -2.049 1.00 8.92 N ATOM 905 CA SER A 57 12.411 3.855 -1.683 1.00 9.00 C ATOM 906 C SER A 57 12.475 5.165 -0.946 1.00 9.44 C ATOM 907 O SER A 57 13.230 5.278 0.032 1.00 10.91 O ATOM 908 CB SER A 57 13.393 3.930 -2.859 1.00 10.32 C ATOM 909 OG SER A 57 14.733 3.793 -2.482 1.00 13.59 O ATOM 0 H SER A 57 10.925 3.630 -3.059 1.00 8.92 H new ATOM 0 HA SER A 57 12.716 3.007 -1.070 1.00 9.00 H new ATOM 0 HB2 SER A 57 13.145 3.149 -3.578 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.264 4.885 -3.368 1.00 10.32 H new ATOM 0 HG SER A 57 15.304 3.848 -3.277 1.00 13.59 H new ATOM 915 N ASP A 58 11.704 6.248 -1.339 1.00 9.11 N ATOM 916 CA ASP A 58 11.626 7.602 -0.756 1.00 7.91 C ATOM 917 C ASP A 58 10.888 7.519 0.596 1.00 9.12 C ATOM 918 O ASP A 58 11.158 8.376 1.448 1.00 8.61 O ATOM 919 CB ASP A 58 10.808 8.543 -1.644 1.00 8.41 C ATOM 920 CG ASP A 58 11.059 9.992 -1.395 1.00 11.50 C ATOM 921 OD1 ASP A 58 12.246 10.390 -1.309 1.00 11.70 O ATOM 922 OD2 ASP A 58 10.120 10.818 -1.222 1.00 10.05 O ATOM 0 H ASP A 58 11.078 6.164 -2.140 1.00 9.11 H new ATOM 0 HA ASP A 58 12.643 7.979 -0.652 1.00 7.91 H new ATOM 0 HB2 ASP A 58 11.029 8.322 -2.688 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.748 8.338 -1.492 1.00 8.41 H new ATOM 927 N TYR A 59 9.974 6.569 0.801 1.00 7.97 N ATOM 928 CA TYR A 59 9.302 6.384 2.117 1.00 8.45 C ATOM 929 C TYR A 59 10.075 5.453 2.972 1.00 10.98 C ATOM 930 O TYR A 59 9.788 5.155 4.131 1.00 12.95 O ATOM 931 CB TYR A 59 7.846 5.787 2.038 1.00 7.94 C ATOM 932 CG TYR A 59 6.801 6.806 1.932 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.548 7.671 2.958 1.00 4.59 C ATOM 934 CD2 TYR A 59 5.913 6.774 0.829 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.574 8.631 2.839 1.00 5.39 C ATOM 936 CE2 TYR A 59 4.810 7.642 0.816 1.00 6.52 C ATOM 937 CZ TYR A 59 4.632 8.613 1.787 1.00 6.76 C ATOM 938 OH TYR A 59 3.702 9.610 1.670 1.00 7.63 O ATOM 0 H TYR A 59 9.673 5.910 0.083 1.00 7.97 H new ATOM 0 HA TYR A 59 9.246 7.393 2.525 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.781 5.121 1.177 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.662 5.181 2.925 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.120 7.599 3.872 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.082 6.091 0.009 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.527 9.423 3.571 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.079 7.550 0.026 1.00 6.52 H new ATOM 0 HH TYR A 59 4.063 10.330 1.112 1.00 7.63 H new ATOM 948 N ASN A 60 11.230 4.900 2.507 1.00 12.38 N ATOM 949 CA ASN A 60 12.041 4.009 3.253 1.00 13.94 C ATOM 950 C ASN A 60 11.444 2.628 3.471 1.00 14.16 C ATOM 951 O ASN A 60 11.623 1.995 4.531 1.00 14.26 O ATOM 952 CB ASN A 60 12.748 4.579 4.492 1.00 19.23 C ATOM 953 CG ASN A 60 13.473 5.867 4.187 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.179 6.886 4.805 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.425 5.908 3.170 1.00 24.09 N ATOM 0 H ASN A 60 11.596 5.093 1.575 1.00 12.38 H new ATOM 0 HA ASN A 60 12.868 3.859 2.559 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.015 4.753 5.280 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.458 3.845 4.874 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.883 6.789 2.935 1.00 24.09 H new ATOM 0 HD22 ASN A 60 14.664 5.057 2.661 1.00 24.09 H new ATOM 962 N ILE A 61 10.792 2.120 2.481 1.00 11.08 N ATOM 963 CA ILE A 61 10.248 0.757 2.588 1.00 11.78 C ATOM 964 C ILE A 61 11.267 -0.198 2.019 1.00 13.74 C ATOM 965 O ILE A 61 11.991 0.057 0.988 1.00 14.60 O ATOM 966 CB ILE A 61 8.879 0.717 1.886 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.880 1.492 2.794 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.325 -0.687 1.584 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.653 2.048 2.045 1.00 11.42 C ATOM 0 H ILE A 61 10.611 2.594 1.596 1.00 11.08 H new ATOM 0 HA ILE A 61 10.071 0.453 3.620 1.00 11.78 H new ATOM 0 HB ILE A 61 9.010 1.170 0.903 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.538 0.829 3.589 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.406 2.318 3.272 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.358 -0.598 1.090 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.018 -1.219 0.932 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.206 -1.240 2.516 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.006 2.574 2.747 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.983 2.738 1.268 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.101 1.226 1.589 1.00 11.42 H new ATOM 981 N GLN A 62 11.661 -1.170 2.873 1.00 13.97 N ATOM 982 CA GLN A 62 12.670 -2.139 2.671 1.00 15.52 C ATOM 983 C GLN A 62 12.109 -3.488 2.554 1.00 13.94 C ATOM 984 O GLN A 62 10.925 -3.649 2.731 1.00 12.15 O ATOM 985 CB GLN A 62 13.685 -2.107 3.845 1.00 19.53 C ATOM 986 CG GLN A 62 13.159 -2.438 5.271 1.00 26.38 C ATOM 987 CD GLN A 62 14.316 -2.557 6.242 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.489 -2.380 5.913 1.00 33.23 O ATOM 989 NE2 GLN A 62 13.933 -3.083 7.452 1.00 32.71 N ATOM 0 H GLN A 62 11.221 -1.273 3.787 1.00 13.97 H new ATOM 0 HA GLN A 62 13.175 -1.895 1.736 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.487 -2.808 3.613 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.130 -1.113 3.875 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.474 -1.658 5.604 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.595 -3.370 5.251 1.00 26.38 H new ATOM 0 HE21 GLN A 62 12.943 -3.205 7.665 1.00 32.71 H new ATOM 0 HE22 GLN A 62 14.639 -3.352 8.138 1.00 32.71 H new ATOM 998 N LYS A 63 12.913 -4.478 2.115 1.00 11.73 N ATOM 999 CA LYS A 63 12.554 -5.899 2.129 1.00 11.97 C ATOM 1000 C LYS A 63 11.782 -6.418 3.306 1.00 10.41 C ATOM 1001 O LYS A 63 12.119 -6.285 4.493 1.00 9.59 O ATOM 1002 CB LYS A 63 13.743 -6.705 1.746 1.00 13.73 C ATOM 1003 CG LYS A 63 14.873 -7.064 2.789 1.00 16.98 C ATOM 1004 CD LYS A 63 16.078 -7.717 2.053 1.00 20.19 C ATOM 1005 CE LYS A 63 17.149 -8.238 3.039 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.250 -8.960 2.409 1.00 25.97 N ATOM 0 H LYS A 63 13.844 -4.303 1.736 1.00 11.73 H new ATOM 0 HA LYS A 63 11.779 -6.018 1.372 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.370 -7.648 1.347 1.00 13.73 H new ATOM 0 HB3 LYS A 63 14.228 -6.181 0.923 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.198 -6.164 3.312 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.482 -7.747 3.543 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.722 -8.542 1.436 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.529 -6.988 1.380 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.556 -7.393 3.594 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.668 -8.894 3.765 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.922 -9.274 3.138 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.877 -9.788 1.902 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.737 -8.333 1.737 1.00 25.97 H new ATOM 1020 N GLU A 64 10.657 -7.031 3.019 1.00 10.04 N ATOM 1021 CA GLU A 64 9.690 -7.553 3.890 1.00 10.94 C ATOM 1022 C GLU A 64 9.079 -6.629 4.873 1.00 9.74 C ATOM 1023 O GLU A 64 8.796 -6.988 5.991 1.00 9.42 O ATOM 1024 CB GLU A 64 10.183 -8.780 4.670 1.00 18.31 C ATOM 1025 CG GLU A 64 10.540 -9.998 3.764 1.00 24.16 C ATOM 1026 CD GLU A 64 10.926 -11.251 4.604 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.057 -11.851 5.199 1.00 31.72 O ATOM 1028 OE2 GLU A 64 12.098 -11.683 4.540 1.00 32.61 O ATOM 0 H GLU A 64 10.389 -7.181 2.046 1.00 10.04 H new ATOM 0 HA GLU A 64 8.911 -7.810 3.173 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.062 -8.501 5.251 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.413 -9.081 5.381 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.690 -10.237 3.125 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.368 -9.732 3.107 1.00 24.16 H new ATOM 1035 N SER A 65 8.998 -5.311 4.516 1.00 6.85 N ATOM 1036 CA SER A 65 8.260 -4.269 5.243 1.00 6.90 C ATOM 1037 C SER A 65 6.755 -4.682 5.549 1.00 4.72 C ATOM 1038 O SER A 65 6.070 -5.308 4.757 1.00 3.91 O ATOM 1039 CB SER A 65 8.135 -2.888 4.633 1.00 7.28 C ATOM 1040 OG SER A 65 9.466 -2.331 4.587 1.00 10.56 O ATOM 0 H SER A 65 9.465 -4.949 3.685 1.00 6.85 H new ATOM 0 HA SER A 65 8.911 -4.198 6.114 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.705 -2.944 3.633 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.473 -2.260 5.230 1.00 7.28 H new ATOM 0 HG SER A 65 10.020 -2.859 3.975 1.00 10.56 H new ATOM 1046 N THR A 66 6.189 -4.376 6.694 1.00 4.48 N ATOM 1047 CA THR A 66 4.806 -4.572 6.895 1.00 3.80 C ATOM 1048 C THR A 66 4.099 -3.271 6.479 1.00 4.60 C ATOM 1049 O THR A 66 4.233 -2.237 7.119 1.00 5.33 O ATOM 1050 CB THR A 66 4.438 -4.928 8.323 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.163 -6.028 8.894 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.942 -5.248 8.549 1.00 3.40 C ATOM 0 H THR A 66 6.686 -3.988 7.496 1.00 4.48 H new ATOM 0 HA THR A 66 4.490 -5.425 6.294 1.00 3.80 H new ATOM 0 HB THR A 66 4.714 -4.000 8.823 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.858 -6.179 9.813 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.776 -5.490 9.599 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.339 -4.381 8.277 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.654 -6.098 7.930 1.00 3.40 H new ATOM 1060 N LEU A 67 3.314 -3.307 5.346 1.00 4.17 N ATOM 1061 CA LEU A 67 2.439 -2.304 4.870 1.00 3.85 C ATOM 1062 C LEU A 67 1.093 -2.632 5.541 1.00 3.80 C ATOM 1063 O LEU A 67 0.752 -3.761 5.950 1.00 5.54 O ATOM 1064 CB LEU A 67 2.374 -2.281 3.302 1.00 7.18 C ATOM 1065 CG LEU A 67 3.374 -1.343 2.651 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.775 -1.880 2.600 1.00 8.12 C ATOM 1067 CD2 LEU A 67 2.804 -1.192 1.242 1.00 11.66 C ATOM 0 H LEU A 67 3.316 -4.123 4.734 1.00 4.17 H new ATOM 0 HA LEU A 67 2.769 -1.296 5.121 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.543 -3.291 2.928 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.369 -1.992 2.996 1.00 7.18 H new ATOM 0 HG LEU A 67 3.479 -0.413 3.210 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.427 -1.150 2.120 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.128 -2.072 3.613 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.788 -2.809 2.029 1.00 8.12 H new ATOM 0 HD21 LEU A 67 3.443 -0.528 0.660 1.00 11.66 H new ATOM 0 HD22 LEU A 67 2.761 -2.169 0.760 1.00 11.66 H new ATOM 0 HD23 LEU A 67 1.800 -0.771 1.299 1.00 11.66 H new ATOM 1079 N HIS A 68 0.246 -1.569 5.605 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.079 -1.703 6.175 1.00 4.17 C ATOM 1081 C HIS A 68 -2.146 -1.171 5.239 1.00 5.32 C ATOM 1082 O HIS A 68 -1.997 0.002 4.793 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.140 -0.979 7.535 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.108 -1.590 8.543 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.269 -1.555 8.484 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.377 -2.037 9.772 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.796 -1.992 9.635 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.825 -2.285 10.492 1.00 16.30 N ATOM 0 H HIS A 68 0.473 -0.633 5.269 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.278 -2.764 6.325 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.933 0.082 7.396 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.146 -1.056 7.947 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.371 -2.189 10.166 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.852 -2.091 9.836 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.920 -2.615 11.453 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.231 -1.926 4.991 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.272 -1.481 4.073 1.00 3.97 C ATOM 1098 C LEU A 69 -5.303 -0.849 4.935 1.00 5.07 C ATOM 1099 O LEU A 69 -5.717 -1.420 5.967 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.841 -2.578 3.145 1.00 6.08 C ATOM 1101 CG LEU A 69 -6.046 -2.012 2.324 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.749 -0.927 1.370 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.684 -3.216 1.572 1.00 9.96 C ATOM 0 H LEU A 69 -3.401 -2.838 5.414 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.858 -0.780 3.348 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -4.064 -2.932 2.468 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -5.164 -3.435 3.736 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.714 -1.537 3.043 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.667 -0.624 0.866 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.332 -0.075 1.907 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -5.029 -1.279 0.632 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -7.533 -2.869 0.983 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.943 -3.666 0.911 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -7.023 -3.958 2.295 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.876 0.316 4.699 1.00 4.29 N ATOM 1116 CA VAL A 70 -6.840 1.011 5.481 1.00 6.26 C ATOM 1117 C VAL A 70 -7.921 1.470 4.548 1.00 9.22 C ATOM 1118 O VAL A 70 -7.664 1.631 3.338 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.177 2.132 6.234 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -7.102 2.798 7.239 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -4.961 1.602 7.025 1.00 8.54 C ATOM 0 H VAL A 70 -5.640 0.843 3.858 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.291 0.373 6.242 1.00 6.26 H new ATOM 0 HB VAL A 70 -5.883 2.861 5.479 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.567 3.598 7.751 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -7.966 3.213 6.719 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -7.437 2.061 7.969 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -4.492 2.424 7.565 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -5.291 0.844 7.735 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.241 1.163 6.334 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.168 1.758 5.007 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.198 2.329 4.137 1.00 16.06 C ATOM 1133 C LEU A 71 -9.966 3.797 3.897 1.00 18.09 C ATOM 1134 O LEU A 71 -9.677 4.531 4.832 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.578 2.082 4.837 1.00 17.10 C ATOM 1136 CG LEU A 71 -12.765 1.811 3.896 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -14.080 1.669 4.745 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -13.003 2.789 2.832 1.00 19.57 C ATOM 0 H LEU A 71 -9.470 1.601 5.969 1.00 12.71 H new ATOM 0 HA LEU A 71 -10.172 1.853 3.157 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.474 1.234 5.514 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.815 2.952 5.449 1.00 17.10 H new ATOM 0 HG LEU A 71 -12.487 0.893 3.378 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -14.923 1.477 4.081 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -13.973 0.840 5.445 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -14.257 2.591 5.299 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -13.866 2.481 2.241 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -13.195 3.767 3.273 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -12.125 2.847 2.188 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.110 4.211 2.632 1.00 21.47 N ATOM 1151 CA ARG A 72 -9.994 5.614 2.327 1.00 25.83 C ATOM 1152 C ARG A 72 -11.298 6.268 2.651 1.00 27.74 C ATOM 1153 O ARG A 72 -12.281 6.007 1.972 1.00 30.65 O ATOM 1154 CB ARG A 72 -9.552 5.936 0.915 1.00 28.49 C ATOM 1155 CG ARG A 72 -9.512 7.487 0.681 1.00 31.79 C ATOM 1156 CD ARG A 72 -8.513 7.948 -0.431 1.00 34.05 C ATOM 1157 NE ARG A 72 -8.447 9.432 -0.422 1.00 35.08 N ATOM 1158 CZ ARG A 72 -7.514 10.102 -1.081 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -6.511 9.494 -1.657 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -7.456 11.428 -0.936 1.00 35.02 N ATOM 0 H ARG A 72 -10.301 3.604 1.835 1.00 21.47 H new ATOM 0 HA ARG A 72 -9.186 6.009 2.943 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -8.565 5.511 0.733 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -10.235 5.474 0.202 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.513 7.828 0.417 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -9.245 7.977 1.618 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -7.525 7.524 -0.251 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -8.841 7.590 -1.407 1.00 34.05 H new ATOM 0 HE ARG A 72 -9.144 9.953 0.110 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -6.433 8.478 -1.605 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -5.806 10.035 -2.158 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -8.122 11.904 -0.327 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -6.746 11.965 -1.434 1.00 35.02 H new ATOM 1174 N LEU A 73 -11.356 7.113 3.665 1.00 28.93 N ATOM 1175 CA LEU A 73 -12.545 7.794 4.100 1.00 30.76 C ATOM 1176 C LEU A 73 -12.476 9.235 3.689 1.00 32.18 C ATOM 1177 O LEU A 73 -11.404 9.766 3.541 1.00 32.31 O ATOM 1178 CB LEU A 73 -12.821 7.648 5.628 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.161 6.161 6.017 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -13.348 6.124 7.531 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.440 5.563 5.324 1.00 29.11 C ATOM 0 H LEU A 73 -10.537 7.348 4.226 1.00 28.93 H new ATOM 0 HA LEU A 73 -13.392 7.315 3.609 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -11.948 7.981 6.189 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -13.649 8.297 5.912 1.00 30.53 H new ATOM 0 HG LEU A 73 -12.335 5.541 5.668 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -13.586 5.107 7.843 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -12.429 6.448 8.019 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -14.163 6.790 7.813 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -14.588 4.536 5.657 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.312 6.160 5.591 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.308 5.578 4.242 1.00 29.11 H new ATOM 1193 N ARG A 74 -13.632 9.869 3.349 1.00 33.82 N ATOM 1194 CA ARG A 74 -13.685 11.345 3.189 1.00 35.33 C ATOM 1195 C ARG A 74 -14.116 12.086 4.514 1.00 36.22 C ATOM 1196 O ARG A 74 -14.113 13.291 4.597 1.00 36.70 O ATOM 1197 CB ARG A 74 -14.667 11.753 2.048 1.00 36.91 C ATOM 1198 CG ARG A 74 -14.531 10.881 0.782 1.00 38.62 C ATOM 1199 CD ARG A 74 -13.147 10.942 0.096 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.206 9.982 -1.111 1.00 41.13 N ATOM 1201 CZ ARG A 74 -12.165 9.721 -1.881 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -11.032 10.470 -1.777 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.213 8.762 -2.808 1.00 41.93 N ATOM 0 H ARG A 74 -14.519 9.393 3.184 1.00 33.82 H new ATOM 0 HA ARG A 74 -12.670 11.652 2.936 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -15.690 11.686 2.418 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -14.491 12.796 1.783 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -14.744 9.845 1.047 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -15.291 11.188 0.063 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -12.921 11.958 -0.228 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -12.359 10.645 0.788 1.00 39.75 H new ATOM 0 HE ARG A 74 -14.093 9.526 -1.325 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -10.986 11.234 -1.103 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -10.230 10.266 -2.373 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -13.065 8.215 -2.932 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -11.398 8.576 -3.392 1.00 41.93 H new ATOM 1217 N GLY A 75 -14.395 11.279 5.619 1.00 36.31 N ATOM 1218 CA GLY A 75 -14.695 11.753 6.961 1.00 36.07 C ATOM 1219 C GLY A 75 -13.459 12.128 7.840 1.00 36.16 C ATOM 1220 O GLY A 75 -13.537 12.935 8.780 1.00 36.26 O ATOM 0 H GLY A 75 -14.407 10.261 5.553 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -15.340 12.628 6.881 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -15.266 10.983 7.479 1.00 36.07 H new ATOM 1224 N GLY A 76 -12.348 11.502 7.605 1.00 36.05 N ATOM 1225 CA GLY A 76 -11.118 11.734 8.350 1.00 36.19 C ATOM 1226 C GLY A 76 -10.002 10.915 7.722 1.00 36.20 C ATOM 1227 O GLY A 76 -9.319 11.369 6.757 1.00 0.00 O ATOM 1228 OXT GLY A 76 -9.778 9.746 8.188 1.00 0.00 O ATOM 0 H GLY A 76 -12.254 10.796 6.875 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -10.862 12.794 8.336 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -11.251 11.452 9.395 1.00 36.19 H new TER 1232 GLY A 76