USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=19 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 7 THR OG1 : rot 180:sc= -0.0968 USER MOD Set 1.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 6 LYS NZ :NH3+ -161:sc= 1.19 (180deg=0) USER MOD Set 2.2: A 12 THR OG1 : rot 120:sc= 1.07 USER MOD Single : A 1 MET CE :methyl 176:sc= 0 (180deg=-0.0129) USER MOD Single : A 1 MET N :NH3+ 179:sc= 2.36 (180deg=2.21) USER MOD Single : A 2 GLN :FLIP amide:sc= -0.0273 F(o=-0.62,f=-0.027) USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= 0.894 (180deg=0.042!) USER MOD Single : A 14 THR OG1 : rot -68:sc= 0.213 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.0759 K(o=-0.076,f=-3.1!) USER MOD Single : A 27 LYS NZ :NH3+ 173:sc= 1.5 (180deg=1.42) USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= 0.587 (180deg=0.422) USER MOD Single : A 31 GLN : amide:sc= -0.368 K(o=-0.37,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ -179:sc= 1.24 (180deg=1.17) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.61) USER MOD Single : A 41 GLN : amide:sc= 1.07 K(o=1.1,f=-2.9!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 THR OG1 : rot -35:sc= 1.23 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.121 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot -133:sc= 0.0421 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.091 -7.638 -5.620 1.00 9.67 N ATOM 2 CA MET A 1 11.148 -7.628 -4.102 1.00 10.38 C ATOM 3 C MET A 1 9.828 -7.924 -3.452 1.00 9.62 C ATOM 4 O MET A 1 8.789 -7.418 -3.955 1.00 9.62 O ATOM 5 CB MET A 1 11.691 -6.232 -3.675 1.00 13.77 C ATOM 6 CG MET A 1 11.534 -5.813 -2.158 1.00 16.29 C ATOM 7 SD MET A 1 12.278 -4.191 -1.911 1.00 17.17 S ATOM 8 CE MET A 1 10.725 -3.414 -1.310 1.00 16.11 C ATOM 0 H1 MET A 1 12.030 -7.410 -6.004 1.00 9.67 H new ATOM 0 H2 MET A 1 10.801 -8.581 -5.950 1.00 9.67 H new ATOM 0 H3 MET A 1 10.402 -6.930 -5.946 1.00 9.67 H new ATOM 0 HA MET A 1 11.806 -8.429 -3.764 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.751 -6.194 -3.925 1.00 13.77 H new ATOM 0 HB3 MET A 1 11.193 -5.478 -4.284 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.480 -5.788 -1.882 1.00 16.29 H new ATOM 0 HG3 MET A 1 12.015 -6.549 -1.513 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.926 -2.386 -1.009 1.00 16.11 H new ATOM 0 HE2 MET A 1 9.983 -3.420 -2.108 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.344 -3.975 -0.456 1.00 16.11 H new ATOM 20 N GLN A 2 9.736 -8.639 -2.317 1.00 9.27 N ATOM 21 CA GLN A 2 8.467 -8.970 -1.717 1.00 9.07 C ATOM 22 C GLN A 2 8.089 -8.028 -0.589 1.00 8.72 C ATOM 23 O GLN A 2 8.930 -7.756 0.276 1.00 8.22 O ATOM 24 CB GLN A 2 8.592 -10.471 -1.353 1.00 14.46 C ATOM 25 CG GLN A 2 7.319 -11.087 -0.738 1.00 17.01 C ATOM 26 CD GLN A 2 7.344 -12.630 -0.767 1.00 20.10 C ATOM 27 OE1 GLN A 2 6.514 -13.214 -1.695 1.00 21.89 O flip ATOM 28 NE2 GLN A 2 8.071 -13.313 -0.013 1.00 19.49 N flip ATOM 0 H GLN A 2 10.544 -8.994 -1.806 1.00 9.27 H new ATOM 0 HA GLN A 2 7.619 -8.829 -2.387 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.853 -11.030 -2.252 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.416 -10.594 -0.650 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.214 -10.747 0.292 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.445 -10.729 -1.282 1.00 17.01 H new ATOM 0 HE21 GLN A 2 8.677 -12.852 0.666 1.00 19.49 H new ATOM 0 HE22 GLN A 2 8.058 -14.331 -0.077 1.00 19.49 H new ATOM 37 N ILE A 3 6.863 -7.520 -0.548 1.00 5.87 N ATOM 38 CA ILE A 3 6.266 -6.858 0.656 1.00 5.07 C ATOM 39 C ILE A 3 4.937 -7.445 1.059 1.00 4.01 C ATOM 40 O ILE A 3 4.295 -8.202 0.366 1.00 4.61 O ATOM 41 CB ILE A 3 6.202 -5.303 0.573 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.042 -4.660 -0.317 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.615 -4.764 0.185 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.140 -3.137 -0.381 1.00 10.83 C ATOM 0 H ILE A 3 6.230 -7.545 -1.348 1.00 5.87 H new ATOM 0 HA ILE A 3 6.974 -7.083 1.453 1.00 5.07 H new ATOM 0 HB ILE A 3 5.911 -4.972 1.570 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.092 -5.068 -1.326 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.073 -4.943 0.093 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.585 -3.676 0.123 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.340 -5.065 0.942 1.00 5.58 H new ATOM 0 HG23 ILE A 3 7.908 -5.174 -0.781 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.330 -2.746 -0.997 1.00 10.83 H new ATOM 0 HD12 ILE A 3 5.062 -2.725 0.625 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.098 -2.852 -0.817 1.00 10.83 H new ATOM 56 N PHE A 4 4.541 -7.159 2.270 1.00 4.55 N ATOM 57 CA PHE A 4 3.281 -7.701 2.783 1.00 4.68 C ATOM 58 C PHE A 4 2.349 -6.530 3.157 1.00 5.30 C ATOM 59 O PHE A 4 2.784 -5.434 3.542 1.00 5.58 O ATOM 60 CB PHE A 4 3.518 -8.470 4.111 1.00 4.83 C ATOM 61 CG PHE A 4 4.457 -9.649 3.834 1.00 7.97 C ATOM 62 CD1 PHE A 4 3.993 -10.806 3.120 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.758 -9.605 4.270 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.890 -11.759 2.699 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.619 -10.620 3.937 1.00 10.61 C ATOM 66 CZ PHE A 4 6.224 -11.675 3.107 1.00 8.90 C ATOM 0 H PHE A 4 5.053 -6.565 2.922 1.00 4.55 H new ATOM 0 HA PHE A 4 2.861 -8.352 2.016 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.954 -7.807 4.859 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.571 -8.828 4.515 1.00 4.83 H new ATOM 0 HD1 PHE A 4 2.940 -10.927 2.914 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.102 -8.776 4.871 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.566 -12.566 2.058 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.627 -10.604 4.325 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.941 -12.415 2.786 1.00 8.90 H new ATOM 76 N VAL A 5 1.000 -6.722 3.095 1.00 4.44 N ATOM 77 CA VAL A 5 0.049 -5.715 3.407 1.00 3.87 C ATOM 78 C VAL A 5 -1.032 -6.312 4.249 1.00 4.93 C ATOM 79 O VAL A 5 -1.625 -7.336 3.954 1.00 6.84 O ATOM 80 CB VAL A 5 -0.477 -4.986 2.219 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.650 -4.011 2.607 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.635 -4.251 1.398 1.00 9.13 C ATOM 0 H VAL A 5 0.578 -7.608 2.818 1.00 4.44 H new ATOM 0 HA VAL A 5 0.559 -4.938 3.976 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.883 -5.751 1.557 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.007 -3.498 1.714 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.467 -4.582 3.048 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.290 -3.277 3.328 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.182 -3.741 0.548 1.00 9.13 H new ATOM 0 HG22 VAL A 5 1.135 -3.521 2.035 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.363 -4.978 1.039 1.00 9.13 H new ATOM 92 N LYS A 6 -1.279 -5.657 5.425 1.00 6.04 N ATOM 93 CA LYS A 6 -2.139 -6.233 6.452 1.00 6.12 C ATOM 94 C LYS A 6 -3.456 -5.498 6.622 1.00 6.57 C ATOM 95 O LYS A 6 -3.461 -4.299 6.896 1.00 5.76 O ATOM 96 CB LYS A 6 -1.418 -5.995 7.789 1.00 7.45 C ATOM 97 CG LYS A 6 -0.536 -7.145 8.250 1.00 11.12 C ATOM 98 CD LYS A 6 -1.296 -8.374 8.804 1.00 14.54 C ATOM 99 CE LYS A 6 -0.408 -9.368 9.651 1.00 18.84 C ATOM 100 NZ LYS A 6 0.468 -10.274 8.753 1.00 20.55 N ATOM 0 H LYS A 6 -0.891 -4.744 5.662 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.330 -7.269 6.174 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.805 -5.098 7.701 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.164 -5.797 8.558 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.082 -7.467 7.412 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.140 -6.777 9.022 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -2.121 -8.025 9.425 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.735 -8.920 7.969 1.00 14.54 H new ATOM 0 HE2 LYS A 6 0.232 -8.798 10.324 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -1.052 -9.989 10.273 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.780 -11.104 9.297 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.086 -10.587 7.930 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 1.299 -9.741 8.428 1.00 20.55 H new ATOM 114 N THR A 7 -4.568 -6.231 6.588 1.00 7.41 N ATOM 115 CA THR A 7 -5.960 -5.695 6.744 1.00 7.48 C ATOM 116 C THR A 7 -6.454 -5.704 8.128 1.00 8.75 C ATOM 117 O THR A 7 -5.908 -6.408 8.986 1.00 8.58 O ATOM 118 CB THR A 7 -6.965 -6.209 5.790 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.186 -7.612 5.821 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.408 -5.978 4.359 1.00 9.17 C ATOM 0 H THR A 7 -4.548 -7.241 6.449 1.00 7.41 H new ATOM 0 HA THR A 7 -5.831 -4.650 6.462 1.00 7.48 H new ATOM 0 HB THR A 7 -7.889 -5.695 6.056 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.866 -7.851 5.157 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.125 -6.346 3.626 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.242 -4.912 4.201 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.465 -6.513 4.245 1.00 9.17 H new ATOM 128 N LEU A 8 -7.551 -4.906 8.439 1.00 9.84 N ATOM 129 CA LEU A 8 -8.129 -4.832 9.782 1.00 14.15 C ATOM 130 C LEU A 8 -9.094 -5.943 9.914 1.00 17.37 C ATOM 131 O LEU A 8 -9.544 -6.286 11.031 1.00 17.01 O ATOM 132 CB LEU A 8 -8.774 -3.478 10.069 1.00 16.63 C ATOM 133 CG LEU A 8 -7.780 -2.256 10.242 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.559 -0.857 10.407 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.826 -2.564 11.355 1.00 18.59 C ATOM 0 H LEU A 8 -8.027 -4.319 7.754 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.338 -4.930 10.526 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.464 -3.247 9.257 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -9.370 -3.567 10.977 1.00 16.63 H new ATOM 0 HG LEU A 8 -7.194 -2.123 9.332 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.836 -0.049 10.522 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -9.169 -0.674 9.523 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.200 -0.899 11.288 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -6.136 -1.730 11.484 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.383 -2.721 12.279 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -6.264 -3.466 11.113 1.00 18.59 H new ATOM 147 N THR A 9 -9.469 -6.614 8.814 1.00 18.33 N ATOM 148 CA THR A 9 -10.514 -7.562 8.787 1.00 19.24 C ATOM 149 C THR A 9 -9.977 -8.958 8.818 1.00 19.48 C ATOM 150 O THR A 9 -10.672 -9.936 8.947 1.00 23.14 O ATOM 151 CB THR A 9 -11.389 -7.452 7.574 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.655 -7.569 6.351 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.118 -6.067 7.557 1.00 19.70 C ATOM 0 H THR A 9 -9.019 -6.484 7.908 1.00 18.33 H new ATOM 0 HA THR A 9 -11.109 -7.345 9.674 1.00 19.24 H new ATOM 0 HB THR A 9 -12.100 -8.275 7.638 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.270 -7.492 5.592 1.00 20.24 H new ATOM 0 HG21 THR A 9 -12.750 -5.999 6.672 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.734 -5.969 8.451 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.378 -5.267 7.537 1.00 19.70 H new ATOM 161 N GLY A 10 -8.630 -9.027 8.871 1.00 19.43 N ATOM 162 CA GLY A 10 -7.955 -10.277 9.035 1.00 18.74 C ATOM 163 C GLY A 10 -7.612 -10.868 7.754 1.00 17.62 C ATOM 164 O GLY A 10 -8.196 -11.885 7.361 1.00 19.74 O ATOM 0 H GLY A 10 -8.013 -8.218 8.800 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -7.049 -10.128 9.623 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.589 -10.964 9.596 1.00 18.74 H new ATOM 168 N LYS A 11 -6.551 -10.291 7.141 1.00 13.56 N ATOM 169 CA LYS A 11 -5.839 -10.849 5.994 1.00 11.91 C ATOM 170 C LYS A 11 -4.399 -10.317 5.971 1.00 10.18 C ATOM 171 O LYS A 11 -4.199 -9.206 6.472 1.00 9.10 O ATOM 172 CB LYS A 11 -6.641 -10.683 4.682 1.00 13.43 C ATOM 173 CG LYS A 11 -6.071 -11.395 3.419 1.00 16.69 C ATOM 174 CD LYS A 11 -7.055 -11.442 2.317 1.00 17.92 C ATOM 175 CE LYS A 11 -6.662 -12.254 1.082 1.00 20.81 C ATOM 176 NZ LYS A 11 -7.770 -12.182 0.128 1.00 21.93 N ATOM 0 H LYS A 11 -6.165 -9.399 7.449 1.00 13.56 H new ATOM 0 HA LYS A 11 -5.751 -11.931 6.095 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.653 -11.051 4.853 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.722 -9.618 4.465 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.175 -10.874 3.083 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -5.770 -12.410 3.680 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.987 -11.849 2.710 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.262 -10.419 2.001 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -5.749 -11.857 0.638 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -6.459 -13.290 1.354 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -7.440 -12.484 -0.811 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -8.540 -12.807 0.442 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -8.119 -11.204 0.074 1.00 21.93 H new ATOM 190 N THR A 12 -3.486 -11.057 5.277 1.00 9.63 N ATOM 191 CA THR A 12 -2.232 -10.588 4.756 1.00 9.85 C ATOM 192 C THR A 12 -2.245 -10.744 3.248 1.00 11.66 C ATOM 193 O THR A 12 -2.395 -11.832 2.752 1.00 12.33 O ATOM 194 CB THR A 12 -0.980 -11.302 5.268 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.031 -11.123 6.668 1.00 10.91 O ATOM 196 CG2 THR A 12 0.336 -10.667 4.929 1.00 9.63 C ATOM 0 H THR A 12 -3.643 -12.044 5.072 1.00 9.63 H new ATOM 0 HA THR A 12 -2.160 -9.556 5.098 1.00 9.85 H new ATOM 0 HB THR A 12 -1.002 -12.306 4.843 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.067 -11.998 7.109 1.00 10.91 H new ATOM 0 HG21 THR A 12 1.147 -11.265 5.346 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.446 -10.613 3.846 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.374 -9.662 5.348 1.00 9.63 H new ATOM 204 N ILE A 13 -2.022 -9.647 2.516 1.00 10.42 N ATOM 205 CA ILE A 13 -1.787 -9.642 1.119 1.00 11.84 C ATOM 206 C ILE A 13 -0.301 -9.594 0.957 1.00 10.55 C ATOM 207 O ILE A 13 0.359 -8.772 1.511 1.00 11.92 O ATOM 208 CB ILE A 13 -2.485 -8.321 0.475 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.918 -8.072 0.982 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.472 -8.520 -1.023 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.410 -6.645 0.577 1.00 16.46 C ATOM 0 H ILE A 13 -2.005 -8.713 2.925 1.00 10.42 H new ATOM 0 HA ILE A 13 -2.202 -10.516 0.618 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.927 -7.435 0.777 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.590 -8.824 0.569 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.948 -8.178 2.066 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.931 -7.659 -1.508 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.443 -8.625 -1.367 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -3.033 -9.420 -1.275 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.424 -6.492 0.946 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.749 -5.895 1.011 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.401 -6.552 -0.509 1.00 16.46 H new ATOM 223 N THR A 14 0.275 -10.545 0.163 1.00 9.39 N ATOM 224 CA THR A 14 1.675 -10.631 -0.315 1.00 9.63 C ATOM 225 C THR A 14 1.755 -9.885 -1.608 1.00 11.20 C ATOM 226 O THR A 14 0.791 -9.991 -2.425 1.00 11.63 O ATOM 227 CB THR A 14 2.245 -12.007 -0.469 1.00 10.38 C ATOM 228 OG1 THR A 14 2.153 -12.680 0.738 1.00 16.30 O ATOM 229 CG2 THR A 14 3.821 -12.038 -0.736 1.00 11.66 C ATOM 0 H THR A 14 -0.278 -11.330 -0.182 1.00 9.39 H new ATOM 0 HA THR A 14 2.294 -10.192 0.467 1.00 9.63 H new ATOM 0 HB THR A 14 1.688 -12.434 -1.303 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.754 -12.264 1.391 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.153 -13.071 -0.835 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.045 -11.495 -1.654 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.341 -11.569 0.099 1.00 11.66 H new ATOM 237 N LEU A 15 2.740 -9.004 -1.832 1.00 8.29 N ATOM 238 CA LEU A 15 2.888 -8.352 -3.116 1.00 9.03 C ATOM 239 C LEU A 15 4.306 -8.515 -3.706 1.00 8.59 C ATOM 240 O LEU A 15 5.272 -8.723 -2.997 1.00 7.79 O ATOM 241 CB LEU A 15 2.668 -6.819 -2.976 1.00 11.08 C ATOM 242 CG LEU A 15 1.256 -6.287 -2.865 1.00 15.79 C ATOM 243 CD1 LEU A 15 0.185 -6.926 -3.835 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.832 -6.411 -1.399 1.00 15.27 C ATOM 0 H LEU A 15 3.437 -8.736 -1.137 1.00 8.29 H new ATOM 0 HA LEU A 15 2.151 -8.822 -3.767 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.215 -6.488 -2.093 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.133 -6.340 -3.837 1.00 11.08 H new ATOM 0 HG LEU A 15 1.283 -5.250 -3.200 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.786 -6.463 -3.660 1.00 15.88 H new ATOM 0 HD12 LEU A 15 0.486 -6.759 -4.869 1.00 15.88 H new ATOM 0 HD13 LEU A 15 0.116 -7.997 -3.645 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.184 -6.035 -1.281 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.870 -7.458 -1.097 1.00 15.27 H new ATOM 0 HD23 LEU A 15 1.509 -5.828 -0.774 1.00 15.27 H new ATOM 256 N GLU A 16 4.466 -8.458 -5.002 1.00 11.04 N ATOM 257 CA GLU A 16 5.748 -8.338 -5.605 1.00 11.50 C ATOM 258 C GLU A 16 5.998 -6.948 -6.143 1.00 10.13 C ATOM 259 O GLU A 16 5.171 -6.373 -6.848 1.00 9.83 O ATOM 260 CB GLU A 16 5.900 -9.318 -6.764 1.00 17.22 C ATOM 261 CG GLU A 16 7.355 -9.423 -7.323 1.00 23.33 C ATOM 262 CD GLU A 16 8.308 -9.886 -6.249 1.00 26.99 C ATOM 263 OE1 GLU A 16 7.913 -10.778 -5.470 1.00 28.90 O ATOM 264 OE2 GLU A 16 9.492 -9.569 -6.368 1.00 28.86 O ATOM 0 H GLU A 16 3.694 -8.495 -5.668 1.00 11.04 H new ATOM 0 HA GLU A 16 6.471 -8.557 -4.819 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.576 -10.306 -6.436 1.00 17.22 H new ATOM 0 HB3 GLU A 16 5.233 -9.016 -7.571 1.00 17.22 H new ATOM 0 HG2 GLU A 16 7.378 -10.119 -8.161 1.00 23.33 H new ATOM 0 HG3 GLU A 16 7.674 -8.453 -7.705 1.00 23.33 H new ATOM 271 N VAL A 17 7.080 -6.265 -5.681 1.00 8.99 N ATOM 272 CA VAL A 17 7.249 -4.847 -5.883 1.00 8.85 C ATOM 273 C VAL A 17 8.674 -4.709 -6.198 1.00 8.04 C ATOM 274 O VAL A 17 9.473 -5.627 -6.152 1.00 8.99 O ATOM 275 CB VAL A 17 6.847 -3.934 -4.717 1.00 9.78 C ATOM 276 CG1 VAL A 17 5.365 -3.825 -4.672 1.00 12.05 C ATOM 277 CG2 VAL A 17 7.436 -4.507 -3.444 1.00 10.54 C ATOM 0 H VAL A 17 7.842 -6.703 -5.163 1.00 8.99 H new ATOM 0 HA VAL A 17 6.570 -4.510 -6.667 1.00 8.85 H new ATOM 0 HB VAL A 17 7.236 -2.923 -4.841 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.073 -3.177 -3.845 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.003 -3.403 -5.609 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.932 -4.815 -4.528 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.163 -3.874 -2.600 1.00 10.54 H new ATOM 0 HG22 VAL A 17 7.047 -5.513 -3.284 1.00 10.54 H new ATOM 0 HG23 VAL A 17 8.522 -4.547 -3.531 1.00 10.54 H new ATOM 287 N GLU A 18 9.118 -3.475 -6.505 1.00 7.29 N ATOM 288 CA GLU A 18 10.521 -3.046 -6.505 1.00 7.08 C ATOM 289 C GLU A 18 10.575 -1.867 -5.615 1.00 6.45 C ATOM 290 O GLU A 18 9.516 -1.311 -5.325 1.00 5.28 O ATOM 291 CB GLU A 18 10.875 -2.617 -7.988 1.00 10.28 C ATOM 292 CG GLU A 18 10.700 -3.719 -9.046 1.00 12.65 C ATOM 293 CD GLU A 18 11.457 -4.960 -8.830 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.710 -4.998 -8.727 1.00 14.33 O ATOM 295 OE2 GLU A 18 10.783 -6.020 -8.906 1.00 18.17 O ATOM 0 H GLU A 18 8.481 -2.724 -6.769 1.00 7.29 H new ATOM 0 HA GLU A 18 11.214 -3.819 -6.172 1.00 7.08 H new ATOM 0 HB2 GLU A 18 10.249 -1.768 -8.263 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.909 -2.272 -8.013 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.641 -3.971 -9.105 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.985 -3.310 -10.015 1.00 12.65 H new ATOM 302 N PRO A 19 11.699 -1.471 -5.134 1.00 7.24 N ATOM 303 CA PRO A 19 11.706 -0.452 -4.061 1.00 7.07 C ATOM 304 C PRO A 19 11.531 0.912 -4.734 1.00 6.65 C ATOM 305 O PRO A 19 11.184 1.866 -4.119 1.00 6.37 O ATOM 306 CB PRO A 19 13.126 -0.580 -3.469 1.00 7.61 C ATOM 307 CG PRO A 19 13.918 -1.417 -4.454 1.00 8.16 C ATOM 308 CD PRO A 19 12.903 -2.332 -5.138 1.00 7.49 C ATOM 0 HA PRO A 19 10.930 -0.568 -3.304 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.582 0.401 -3.336 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.098 -1.055 -2.488 1.00 7.61 H new ATOM 0 HG2 PRO A 19 14.427 -0.786 -5.182 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.686 -1.998 -3.944 1.00 8.16 H new ATOM 0 HD2 PRO A 19 13.210 -2.607 -6.147 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.748 -3.260 -4.588 1.00 7.49 H new ATOM 316 N SER A 20 11.735 0.975 -6.016 1.00 6.80 N ATOM 317 CA SER A 20 11.464 2.075 -6.864 1.00 6.28 C ATOM 318 C SER A 20 9.998 2.287 -7.291 1.00 8.45 C ATOM 319 O SER A 20 9.675 3.307 -7.958 1.00 7.26 O ATOM 320 CB SER A 20 12.348 1.992 -8.156 1.00 8.57 C ATOM 321 OG SER A 20 12.168 0.763 -8.912 1.00 11.13 O ATOM 0 H SER A 20 12.129 0.186 -6.529 1.00 6.80 H new ATOM 0 HA SER A 20 11.707 2.935 -6.241 1.00 6.28 H new ATOM 0 HB2 SER A 20 12.115 2.841 -8.799 1.00 8.57 H new ATOM 0 HB3 SER A 20 13.397 2.084 -7.874 1.00 8.57 H new ATOM 0 HG SER A 20 12.746 0.778 -9.703 1.00 11.13 H new ATOM 327 N ASP A 21 9.053 1.286 -7.021 1.00 7.50 N ATOM 328 CA ASP A 21 7.693 1.440 -7.435 1.00 7.70 C ATOM 329 C ASP A 21 6.957 2.443 -6.522 1.00 7.08 C ATOM 330 O ASP A 21 7.174 2.440 -5.319 1.00 8.11 O ATOM 331 CB ASP A 21 6.861 0.112 -7.411 1.00 11.00 C ATOM 332 CG ASP A 21 7.159 -0.685 -8.647 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.224 -0.190 -9.777 1.00 14.36 O ATOM 334 OD2 ASP A 21 7.330 -1.944 -8.442 1.00 18.03 O ATOM 0 H ASP A 21 9.258 0.415 -6.532 1.00 7.50 H new ATOM 0 HA ASP A 21 7.758 1.790 -8.465 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.108 -0.469 -6.522 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.796 0.338 -7.359 1.00 11.00 H new ATOM 339 N THR A 22 6.052 3.276 -7.222 1.00 5.37 N ATOM 340 CA THR A 22 5.156 4.236 -6.623 1.00 6.01 C ATOM 341 C THR A 22 4.052 3.629 -5.810 1.00 8.01 C ATOM 342 O THR A 22 3.561 2.530 -6.039 1.00 8.11 O ATOM 343 CB THR A 22 4.729 5.332 -7.633 1.00 8.92 C ATOM 344 OG1 THR A 22 4.042 4.868 -8.734 1.00 10.22 O ATOM 345 CG2 THR A 22 6.001 6.006 -8.148 1.00 9.65 C ATOM 0 H THR A 22 5.972 3.250 -8.239 1.00 5.37 H new ATOM 0 HA THR A 22 5.726 4.765 -5.859 1.00 6.01 H new ATOM 0 HB THR A 22 4.055 6.000 -7.097 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.810 5.621 -9.316 1.00 10.22 H new ATOM 0 HG21 THR A 22 5.736 6.785 -8.863 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.542 6.450 -7.312 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.633 5.265 -8.637 1.00 9.65 H new ATOM 353 N ILE A 23 3.496 4.324 -4.817 1.00 8.32 N ATOM 354 CA ILE A 23 2.398 3.824 -4.030 1.00 9.92 C ATOM 355 C ILE A 23 1.163 3.706 -4.991 1.00 10.01 C ATOM 356 O ILE A 23 0.267 2.877 -4.799 1.00 8.71 O ATOM 357 CB ILE A 23 2.233 4.887 -2.891 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.521 4.920 -2.033 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.019 4.646 -1.998 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.991 3.600 -1.434 1.00 12.30 C ATOM 0 H ILE A 23 3.807 5.256 -4.544 1.00 8.32 H new ATOM 0 HA ILE A 23 2.533 2.839 -3.583 1.00 9.92 H new ATOM 0 HB ILE A 23 2.066 5.848 -3.377 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.327 5.318 -2.649 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.366 5.625 -1.217 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.970 5.421 -1.233 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.112 4.674 -2.602 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.107 3.670 -1.520 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.901 3.766 -0.858 1.00 12.30 H new ATOM 0 HD12 ILE A 23 3.216 3.201 -0.780 1.00 12.30 H new ATOM 0 HD13 ILE A 23 4.193 2.888 -2.235 1.00 12.30 H new ATOM 372 N GLU A 24 1.054 4.543 -6.053 1.00 9.54 N ATOM 373 CA GLU A 24 0.110 4.438 -7.145 1.00 11.81 C ATOM 374 C GLU A 24 0.174 3.015 -7.797 1.00 11.14 C ATOM 375 O GLU A 24 -0.794 2.303 -8.031 1.00 10.62 O ATOM 376 CB GLU A 24 0.483 5.465 -8.267 1.00 19.24 C ATOM 377 CG GLU A 24 -0.525 5.505 -9.464 1.00 27.76 C ATOM 378 CD GLU A 24 0.043 6.345 -10.589 1.00 32.92 C ATOM 379 OE1 GLU A 24 0.882 5.822 -11.349 1.00 34.80 O ATOM 380 OE2 GLU A 24 -0.287 7.565 -10.632 1.00 36.51 O ATOM 0 H GLU A 24 1.669 5.350 -6.157 1.00 9.54 H new ATOM 0 HA GLU A 24 -0.884 4.630 -6.741 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.546 6.460 -7.826 1.00 19.24 H new ATOM 0 HB3 GLU A 24 1.474 5.223 -8.650 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -0.723 4.493 -9.818 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -1.478 5.919 -9.135 1.00 27.76 H new ATOM 387 N ASN A 25 1.403 2.455 -7.902 1.00 9.43 N ATOM 388 CA ASN A 25 1.593 1.179 -8.545 1.00 10.96 C ATOM 389 C ASN A 25 1.523 0.033 -7.583 1.00 9.68 C ATOM 390 O ASN A 25 1.038 -1.075 -7.982 1.00 9.33 O ATOM 391 CB ASN A 25 2.955 1.170 -9.254 1.00 16.78 C ATOM 392 CG ASN A 25 3.027 0.028 -10.330 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.953 -0.472 -10.645 1.00 25.66 O ATOM 394 ND2 ASN A 25 4.209 -0.215 -10.902 1.00 24.70 N ATOM 0 H ASN A 25 2.258 2.881 -7.545 1.00 9.43 H new ATOM 0 HA ASN A 25 0.782 1.048 -9.262 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.126 2.135 -9.732 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.749 1.033 -8.520 1.00 16.78 H new ATOM 0 HD21 ASN A 25 4.274 -0.872 -11.679 1.00 24.70 H new ATOM 0 HD22 ASN A 25 5.047 0.257 -10.562 1.00 24.70 H new ATOM 401 N VAL A 26 1.870 0.241 -6.279 1.00 6.52 N ATOM 402 CA VAL A 26 1.624 -0.666 -5.152 1.00 5.53 C ATOM 403 C VAL A 26 0.126 -0.943 -5.009 1.00 4.42 C ATOM 404 O VAL A 26 -0.317 -2.069 -4.924 1.00 3.40 O ATOM 405 CB VAL A 26 2.287 -0.185 -3.835 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.913 -1.096 -2.624 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.865 -0.157 -4.009 1.00 8.12 C ATOM 0 H VAL A 26 2.352 1.092 -5.987 1.00 6.52 H new ATOM 0 HA VAL A 26 2.112 -1.615 -5.374 1.00 5.53 H new ATOM 0 HB VAL A 26 1.913 0.817 -3.626 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.399 -0.722 -1.723 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.832 -1.088 -2.483 1.00 7.25 H new ATOM 0 HG13 VAL A 26 2.246 -2.115 -2.819 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.327 0.181 -3.082 1.00 8.12 H new ATOM 0 HG22 VAL A 26 4.222 -1.159 -4.248 1.00 8.12 H new ATOM 0 HG23 VAL A 26 4.130 0.525 -4.817 1.00 8.12 H new ATOM 417 N LYS A 27 -0.732 0.136 -5.028 1.00 2.64 N ATOM 418 CA LYS A 27 -2.143 -0.047 -4.943 1.00 4.14 C ATOM 419 C LYS A 27 -2.752 -0.533 -6.185 1.00 5.58 C ATOM 420 O LYS A 27 -3.811 -1.156 -6.170 1.00 4.11 O ATOM 421 CB LYS A 27 -2.788 1.304 -4.505 1.00 3.97 C ATOM 422 CG LYS A 27 -2.406 1.777 -3.057 1.00 7.45 C ATOM 423 CD LYS A 27 -3.192 3.002 -2.520 1.00 9.02 C ATOM 424 CE LYS A 27 -2.994 4.242 -3.332 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.831 5.382 -2.965 1.00 15.47 N ATOM 0 H LYS A 27 -0.431 1.108 -5.102 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.333 -0.828 -4.206 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.494 2.078 -5.214 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.872 1.210 -4.567 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -2.556 0.943 -2.371 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.343 2.016 -3.041 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -4.254 2.759 -2.495 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -2.886 3.198 -1.492 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -1.949 4.542 -3.254 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -3.179 4.002 -4.379 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -3.534 6.219 -3.506 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -4.825 5.166 -3.180 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -3.730 5.573 -1.948 1.00 15.47 H new ATOM 439 N ALA A 28 -2.104 -0.218 -7.308 1.00 6.61 N ATOM 440 CA ALA A 28 -2.486 -0.977 -8.480 1.00 7.74 C ATOM 441 C ALA A 28 -2.210 -2.475 -8.482 1.00 9.17 C ATOM 442 O ALA A 28 -3.000 -3.229 -9.035 1.00 11.45 O ATOM 443 CB ALA A 28 -1.882 -0.233 -9.671 1.00 7.68 C ATOM 0 H ALA A 28 -1.379 0.491 -7.423 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.575 -1.013 -8.518 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.134 -0.757 -10.593 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.282 0.780 -9.708 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.798 -0.191 -9.562 1.00 7.68 H new ATOM 449 N LYS A 29 -1.123 -2.935 -7.883 1.00 8.96 N ATOM 450 CA LYS A 29 -0.776 -4.314 -7.523 1.00 7.90 C ATOM 451 C LYS A 29 -1.782 -5.003 -6.614 1.00 6.92 C ATOM 452 O LYS A 29 -2.219 -6.172 -6.781 1.00 6.87 O ATOM 453 CB LYS A 29 0.684 -4.434 -6.907 1.00 10.28 C ATOM 454 CG LYS A 29 1.703 -4.202 -7.918 1.00 14.94 C ATOM 455 CD LYS A 29 3.028 -3.750 -7.332 1.00 19.69 C ATOM 456 CE LYS A 29 4.086 -3.537 -8.400 1.00 22.63 C ATOM 457 NZ LYS A 29 4.351 -4.787 -9.163 1.00 24.98 N ATOM 0 H LYS A 29 -0.382 -2.291 -7.606 1.00 8.96 H new ATOM 0 HA LYS A 29 -0.803 -4.844 -8.475 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.800 -3.713 -6.098 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.818 -5.425 -6.473 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.858 -5.119 -8.487 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.346 -3.448 -8.619 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.881 -2.822 -6.779 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.380 -4.494 -6.618 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.761 -2.754 -9.085 1.00 22.63 H new ATOM 0 HE3 LYS A 29 5.009 -3.191 -7.935 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 5.169 -4.645 -9.789 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 4.553 -5.562 -8.500 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.516 -5.029 -9.734 1.00 24.98 H new ATOM 471 N ILE A 30 -2.281 -4.181 -5.614 1.00 4.57 N ATOM 472 CA ILE A 30 -3.381 -4.575 -4.739 1.00 5.58 C ATOM 473 C ILE A 30 -4.717 -4.773 -5.407 1.00 7.26 C ATOM 474 O ILE A 30 -5.426 -5.733 -5.150 1.00 9.46 O ATOM 475 CB ILE A 30 -3.468 -3.733 -3.420 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.187 -3.869 -2.641 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.757 -4.195 -2.623 1.00 2.78 C ATOM 478 CD1 ILE A 30 -1.994 -3.031 -1.402 1.00 2.00 C ATOM 0 H ILE A 30 -1.916 -3.248 -5.422 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.099 -5.584 -4.439 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.576 -2.668 -3.627 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.088 -4.915 -2.350 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.364 -3.648 -3.320 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.839 -3.622 -1.699 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.643 -4.026 -3.235 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.677 -5.256 -2.386 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.021 -3.251 -0.962 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.043 -1.975 -1.666 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.778 -3.261 -0.681 1.00 2.00 H new ATOM 490 N GLN A 31 -5.125 -3.807 -6.276 1.00 7.06 N ATOM 491 CA GLN A 31 -6.345 -3.819 -7.070 1.00 8.67 C ATOM 492 C GLN A 31 -6.327 -5.037 -7.980 1.00 10.90 C ATOM 493 O GLN A 31 -7.330 -5.732 -8.109 1.00 9.63 O ATOM 494 CB GLN A 31 -6.392 -2.581 -8.003 1.00 9.12 C ATOM 495 CG GLN A 31 -7.721 -2.366 -8.797 1.00 10.76 C ATOM 496 CD GLN A 31 -7.641 -1.225 -9.721 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.567 -0.618 -9.910 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.756 -0.844 -10.331 1.00 14.76 N ATOM 0 H GLN A 31 -4.571 -2.966 -6.436 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.197 -3.825 -6.390 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.204 -1.691 -7.402 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.574 -2.660 -8.719 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.956 -3.270 -9.359 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.539 -2.205 -8.095 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.626 -1.350 -10.166 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.743 -0.045 -10.965 1.00 14.76 H new ATOM 507 N ASP A 32 -5.217 -5.305 -8.642 1.00 10.93 N ATOM 508 CA ASP A 32 -4.923 -6.595 -9.311 1.00 14.01 C ATOM 509 C ASP A 32 -5.218 -7.871 -8.609 1.00 14.04 C ATOM 510 O ASP A 32 -5.817 -8.791 -9.121 1.00 13.39 O ATOM 511 CB ASP A 32 -3.434 -6.612 -9.725 1.00 18.01 C ATOM 512 CG ASP A 32 -3.360 -7.175 -11.117 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.973 -6.517 -11.994 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.819 -8.269 -11.308 1.00 26.29 O ATOM 0 H ASP A 32 -4.464 -4.625 -8.742 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.636 -6.595 -10.136 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.016 -5.606 -9.695 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.850 -7.220 -9.034 1.00 18.01 H new ATOM 519 N LYS A 33 -4.856 -8.012 -7.296 1.00 14.22 N ATOM 520 CA LYS A 33 -5.014 -9.255 -6.564 1.00 14.00 C ATOM 521 C LYS A 33 -6.288 -9.319 -5.738 1.00 12.37 C ATOM 522 O LYS A 33 -6.940 -10.323 -5.822 1.00 12.17 O ATOM 523 CB LYS A 33 -3.698 -9.439 -5.654 1.00 18.62 C ATOM 524 CG LYS A 33 -3.728 -10.701 -4.797 1.00 24.00 C ATOM 525 CD LYS A 33 -2.377 -10.996 -4.123 1.00 27.61 C ATOM 526 CE LYS A 33 -1.203 -11.136 -5.143 1.00 27.64 C ATOM 527 NZ LYS A 33 -0.082 -11.802 -4.381 1.00 30.06 N ATOM 0 H LYS A 33 -4.452 -7.257 -6.742 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.117 -10.077 -7.273 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -2.820 -9.467 -6.299 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -3.589 -8.570 -5.005 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -4.496 -10.596 -4.031 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -4.012 -11.550 -5.419 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.146 -10.196 -3.419 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.459 -11.916 -3.544 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -1.501 -11.734 -6.004 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -0.895 -10.162 -5.522 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 0.744 -11.911 -5.003 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 0.177 -11.216 -3.561 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.394 -12.738 -4.053 1.00 30.06 H new ATOM 541 N GLU A 34 -6.633 -8.204 -4.970 1.00 10.11 N ATOM 542 CA GLU A 34 -7.835 -8.157 -4.112 1.00 10.07 C ATOM 543 C GLU A 34 -8.995 -7.256 -4.634 1.00 9.32 C ATOM 544 O GLU A 34 -10.058 -7.234 -4.061 1.00 11.61 O ATOM 545 CB GLU A 34 -7.517 -7.648 -2.671 1.00 14.77 C ATOM 546 CG GLU A 34 -6.486 -8.366 -1.869 1.00 18.75 C ATOM 547 CD GLU A 34 -6.908 -9.712 -1.506 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.028 -9.789 -0.900 1.00 25.19 O ATOM 549 OE2 GLU A 34 -6.272 -10.718 -1.807 1.00 21.95 O ATOM 0 H GLU A 34 -6.080 -7.347 -4.949 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.161 -9.197 -4.121 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.208 -6.606 -2.749 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.447 -7.663 -2.103 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.558 -8.420 -2.438 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.272 -7.798 -0.964 1.00 18.75 H new ATOM 556 N GLY A 35 -8.889 -6.584 -5.775 1.00 7.22 N ATOM 557 CA GLY A 35 -10.040 -5.984 -6.474 1.00 6.29 C ATOM 558 C GLY A 35 -10.514 -4.668 -5.916 1.00 6.93 C ATOM 559 O GLY A 35 -11.545 -4.187 -6.329 1.00 7.41 O ATOM 0 H GLY A 35 -8.000 -6.434 -6.251 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -9.775 -5.842 -7.522 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -10.869 -6.691 -6.448 1.00 6.29 H new ATOM 563 N ILE A 36 -9.706 -4.087 -4.906 1.00 5.86 N ATOM 564 CA ILE A 36 -10.145 -2.872 -4.201 1.00 6.07 C ATOM 565 C ILE A 36 -9.693 -1.709 -5.052 1.00 6.36 C ATOM 566 O ILE A 36 -8.526 -1.621 -5.386 1.00 6.18 O ATOM 567 CB ILE A 36 -9.542 -2.855 -2.791 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.666 -4.233 -2.106 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.161 -1.705 -1.935 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.941 -4.329 -0.783 1.00 9.49 C ATOM 0 H ILE A 36 -8.802 -4.453 -4.608 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.226 -2.824 -4.067 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.475 -2.650 -2.880 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.721 -4.455 -1.947 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.277 -4.998 -2.778 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.718 -1.713 -0.939 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.960 -0.747 -2.414 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.238 -1.851 -1.854 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.076 -5.327 -0.366 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.878 -4.140 -0.936 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.345 -3.589 -0.092 1.00 9.49 H new ATOM 582 N PRO A 37 -10.476 -0.731 -5.555 1.00 8.65 N ATOM 583 CA PRO A 37 -9.985 0.438 -6.288 1.00 9.18 C ATOM 584 C PRO A 37 -8.914 1.237 -5.531 1.00 9.85 C ATOM 585 O PRO A 37 -8.946 1.222 -4.340 1.00 8.51 O ATOM 586 CB PRO A 37 -11.221 1.299 -6.648 1.00 11.42 C ATOM 587 CG PRO A 37 -12.170 0.930 -5.541 1.00 9.27 C ATOM 588 CD PRO A 37 -11.923 -0.560 -5.248 1.00 8.33 C ATOM 0 HA PRO A 37 -9.469 0.109 -7.190 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.992 2.365 -6.655 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.621 1.053 -7.632 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -11.989 1.537 -4.654 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -13.204 1.102 -5.840 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.147 -0.809 -4.211 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.546 -1.202 -5.871 1.00 8.33 H new ATOM 596 N PRO A 38 -7.932 1.799 -6.172 1.00 8.71 N ATOM 597 CA PRO A 38 -6.761 2.236 -5.479 1.00 9.08 C ATOM 598 C PRO A 38 -7.032 3.560 -4.764 1.00 9.28 C ATOM 599 O PRO A 38 -6.392 3.835 -3.786 1.00 6.50 O ATOM 600 CB PRO A 38 -5.691 2.492 -6.566 1.00 10.31 C ATOM 601 CG PRO A 38 -6.473 2.686 -7.837 1.00 10.81 C ATOM 602 CD PRO A 38 -7.695 1.848 -7.623 1.00 12.00 C ATOM 0 HA PRO A 38 -6.450 1.495 -4.743 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.092 3.372 -6.332 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -5.003 1.651 -6.649 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -6.727 3.734 -7.997 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.909 2.358 -8.710 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.553 2.278 -8.140 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.550 0.845 -8.025 1.00 12.00 H new ATOM 610 N ASP A 39 -8.110 4.293 -5.128 1.00 11.20 N ATOM 611 CA ASP A 39 -8.617 5.501 -4.528 1.00 14.96 C ATOM 612 C ASP A 39 -9.222 5.154 -3.167 1.00 13.99 C ATOM 613 O ASP A 39 -9.252 5.956 -2.222 1.00 13.75 O ATOM 614 CB ASP A 39 -9.676 6.189 -5.423 1.00 24.16 C ATOM 615 CG ASP A 39 -8.941 7.018 -6.464 1.00 31.06 C ATOM 616 OD1 ASP A 39 -7.873 7.634 -6.165 1.00 35.55 O ATOM 617 OD2 ASP A 39 -9.421 7.021 -7.606 1.00 34.22 O ATOM 0 H ASP A 39 -8.683 4.009 -5.923 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.793 6.204 -4.409 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -10.309 5.445 -5.906 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.329 6.822 -4.823 1.00 24.16 H new ATOM 622 N GLN A 40 -9.752 3.956 -2.984 1.00 11.60 N ATOM 623 CA GLN A 40 -10.391 3.494 -1.773 1.00 10.76 C ATOM 624 C GLN A 40 -9.390 3.089 -0.690 1.00 8.01 C ATOM 625 O GLN A 40 -9.624 3.224 0.507 1.00 8.96 O ATOM 626 CB GLN A 40 -11.380 2.411 -2.079 1.00 11.14 C ATOM 627 CG GLN A 40 -12.445 2.249 -0.914 1.00 14.85 C ATOM 628 CD GLN A 40 -13.477 1.125 -1.175 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.416 0.287 -2.050 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.502 1.166 -0.308 1.00 18.16 N ATOM 0 H GLN A 40 -9.745 3.246 -3.717 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.941 4.336 -1.352 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.893 2.639 -3.013 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -10.854 1.468 -2.226 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -11.922 2.042 0.020 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.973 3.193 -0.781 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.527 1.882 0.418 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.255 0.481 -0.376 1.00 18.16 H new ATOM 639 N GLN A 41 -8.273 2.476 -1.122 1.00 6.52 N ATOM 640 CA GLN A 41 -7.259 2.024 -0.260 1.00 3.87 C ATOM 641 C GLN A 41 -6.450 3.142 0.381 1.00 4.79 C ATOM 642 O GLN A 41 -5.986 4.069 -0.315 1.00 6.34 O ATOM 643 CB GLN A 41 -6.263 1.174 -1.071 1.00 4.20 C ATOM 644 CG GLN A 41 -6.908 -0.021 -1.789 1.00 3.20 C ATOM 645 CD GLN A 41 -5.848 -0.539 -2.794 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.689 -0.362 -2.454 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.087 -1.081 -4.007 1.00 7.13 N ATOM 0 H GLN A 41 -8.082 2.295 -2.108 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.762 1.468 0.531 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.775 1.810 -1.810 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.484 0.807 -0.402 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.185 -0.800 -1.078 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.820 0.280 -2.304 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.046 -1.239 -4.315 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.308 -1.332 -4.616 1.00 7.13 H new ATOM 656 N ARG A 42 -6.231 3.074 1.678 1.00 5.73 N ATOM 657 CA ARG A 42 -5.342 3.930 2.372 1.00 6.97 C ATOM 658 C ARG A 42 -4.341 3.048 2.983 1.00 7.15 C ATOM 659 O ARG A 42 -4.692 2.071 3.673 1.00 7.33 O ATOM 660 CB ARG A 42 -6.104 4.698 3.507 1.00 13.23 C ATOM 661 CG ARG A 42 -6.782 5.890 2.910 1.00 21.27 C ATOM 662 CD ARG A 42 -6.234 7.218 3.309 1.00 26.14 C ATOM 663 NE ARG A 42 -7.021 8.239 2.599 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.293 8.672 2.843 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.020 8.140 3.810 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.730 9.814 2.271 1.00 36.39 N ATOM 0 H ARG A 42 -6.691 2.393 2.282 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.898 4.667 1.703 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -6.837 4.044 3.979 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.407 5.010 4.285 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.729 5.808 1.824 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -7.837 5.858 3.181 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -6.306 7.357 4.388 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -5.179 7.294 3.048 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.549 8.687 1.813 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -8.633 7.394 4.388 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.968 8.475 3.979 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -8.111 10.348 1.661 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.679 10.143 2.449 1.00 36.39 H new ATOM 680 N LEU A 43 -3.063 3.393 2.920 1.00 4.65 N ATOM 681 CA LEU A 43 -1.925 2.612 3.363 1.00 3.51 C ATOM 682 C LEU A 43 -1.241 3.386 4.452 1.00 5.56 C ATOM 683 O LEU A 43 -0.900 4.586 4.445 1.00 4.19 O ATOM 684 CB LEU A 43 -0.930 2.291 2.228 1.00 3.74 C ATOM 685 CG LEU A 43 -1.437 1.347 1.200 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.462 1.415 0.037 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.563 0.015 1.809 1.00 6.41 C ATOM 0 H LEU A 43 -2.778 4.291 2.529 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.284 1.648 3.722 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.648 3.223 1.737 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.023 1.875 2.667 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.429 1.596 0.823 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.788 0.737 -0.751 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.429 2.433 -0.351 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.532 1.124 0.378 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.935 -0.691 1.066 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.588 -0.315 2.167 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.260 0.062 2.646 1.00 6.41 H new ATOM 699 N ILE A 44 -0.960 2.674 5.520 1.00 4.58 N ATOM 700 CA ILE A 44 -0.344 3.080 6.729 1.00 5.55 C ATOM 701 C ILE A 44 0.924 2.371 6.996 1.00 5.46 C ATOM 702 O ILE A 44 0.971 1.144 6.830 1.00 6.04 O ATOM 703 CB ILE A 44 -1.339 2.941 7.862 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.665 3.706 7.719 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.614 3.359 9.201 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.727 3.595 8.840 1.00 13.90 C ATOM 0 H ILE A 44 -1.192 1.681 5.547 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.059 4.128 6.637 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.649 1.896 7.854 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.423 4.762 7.600 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.133 3.380 6.790 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -1.310 3.268 10.035 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.243 2.706 9.370 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.274 4.392 9.123 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -4.597 4.196 8.577 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -4.027 2.553 8.955 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -3.306 3.957 9.778 1.00 13.90 H new ATOM 718 N PHE A 45 2.077 3.112 7.164 1.00 6.75 N ATOM 719 CA PHE A 45 3.345 2.480 7.507 1.00 4.70 C ATOM 720 C PHE A 45 4.026 3.467 8.445 1.00 6.34 C ATOM 721 O PHE A 45 4.133 4.648 8.093 1.00 5.45 O ATOM 722 CB PHE A 45 4.062 2.039 6.195 1.00 5.51 C ATOM 723 CG PHE A 45 5.414 1.445 6.529 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.510 0.101 7.095 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.597 2.152 6.297 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.727 -0.470 7.233 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.799 1.506 6.478 1.00 6.64 C ATOM 728 CZ PHE A 45 7.880 0.159 6.840 1.00 6.84 C ATOM 0 H PHE A 45 2.124 4.126 7.063 1.00 6.75 H new ATOM 0 HA PHE A 45 3.301 1.537 8.051 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.453 1.307 5.665 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.184 2.894 5.530 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.620 -0.429 7.399 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.569 3.185 5.982 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.794 -1.456 7.668 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.714 2.061 6.335 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.821 -0.370 6.811 1.00 6.84 H new ATOM 738 N ALA A 46 4.489 2.973 9.623 1.00 6.53 N ATOM 739 CA ALA A 46 5.180 3.825 10.540 1.00 7.15 C ATOM 740 C ALA A 46 4.452 5.088 11.061 1.00 9.00 C ATOM 741 O ALA A 46 5.059 6.100 11.321 1.00 11.15 O ATOM 742 CB ALA A 46 6.646 4.014 10.235 1.00 8.99 C ATOM 0 H ALA A 46 4.384 2.005 9.927 1.00 6.53 H new ATOM 0 HA ALA A 46 5.148 3.212 11.441 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.091 4.674 10.980 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.150 3.048 10.259 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.758 4.457 9.245 1.00 8.99 H new ATOM 748 N GLY A 47 3.100 4.890 11.192 1.00 9.35 N ATOM 749 CA GLY A 47 2.155 5.889 11.615 1.00 11.68 C ATOM 750 C GLY A 47 1.834 6.909 10.572 1.00 11.14 C ATOM 751 O GLY A 47 1.149 7.889 10.834 1.00 13.93 O ATOM 0 H GLY A 47 2.661 3.991 10.991 1.00 9.35 H new ATOM 0 HA2 GLY A 47 1.233 5.395 11.920 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.550 6.397 12.495 1.00 11.68 H new ATOM 755 N LYS A 48 2.351 6.799 9.344 1.00 10.47 N ATOM 756 CA LYS A 48 2.275 7.792 8.307 1.00 8.82 C ATOM 757 C LYS A 48 1.318 7.173 7.264 1.00 7.68 C ATOM 758 O LYS A 48 1.453 5.954 7.036 1.00 6.47 O ATOM 759 CB LYS A 48 3.640 8.154 7.705 1.00 9.74 C ATOM 760 CG LYS A 48 4.628 8.503 8.802 1.00 14.14 C ATOM 761 CD LYS A 48 5.945 8.947 8.241 1.00 16.32 C ATOM 762 CE LYS A 48 7.070 9.131 9.304 1.00 20.04 C ATOM 763 NZ LYS A 48 8.335 9.552 8.701 1.00 23.92 N ATOM 0 H LYS A 48 2.857 5.965 9.047 1.00 10.47 H new ATOM 0 HA LYS A 48 1.915 8.746 8.693 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.019 7.317 7.119 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.531 8.998 7.023 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.213 9.294 9.427 1.00 14.14 H new ATOM 0 HG3 LYS A 48 4.780 7.636 9.444 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.276 8.217 7.503 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.802 9.891 7.714 1.00 16.32 H new ATOM 0 HE2 LYS A 48 6.755 9.872 10.039 1.00 20.04 H new ATOM 0 HE3 LYS A 48 7.219 8.193 9.840 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.054 9.662 9.444 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.650 8.834 8.018 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.201 10.460 8.212 1.00 23.92 H new ATOM 777 N GLN A 49 0.400 8.006 6.753 1.00 8.89 N ATOM 778 CA GLN A 49 -0.471 7.666 5.650 1.00 7.18 C ATOM 779 C GLN A 49 0.309 7.832 4.384 1.00 8.23 C ATOM 780 O GLN A 49 0.754 8.994 4.058 1.00 9.70 O ATOM 781 CB GLN A 49 -1.748 8.552 5.618 1.00 11.67 C ATOM 782 CG GLN A 49 -2.630 8.605 6.913 1.00 15.82 C ATOM 783 CD GLN A 49 -3.748 9.580 6.730 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.592 9.415 5.900 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.742 10.646 7.538 1.00 20.67 N ATOM 0 H GLN A 49 0.250 8.949 7.111 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.811 6.637 5.767 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -1.444 9.571 5.377 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -2.377 8.205 4.798 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -3.032 7.615 7.130 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.019 8.896 7.768 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.005 10.753 8.235 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.474 11.351 7.457 1.00 20.67 H new ATOM 794 N LEU A 50 0.485 6.865 3.565 1.00 6.51 N ATOM 795 CA LEU A 50 1.272 6.928 2.347 1.00 7.41 C ATOM 796 C LEU A 50 0.602 7.573 1.196 1.00 8.27 C ATOM 797 O LEU A 50 -0.612 7.512 1.029 1.00 8.34 O ATOM 798 CB LEU A 50 1.624 5.478 1.918 1.00 7.13 C ATOM 799 CG LEU A 50 2.198 4.507 2.998 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.785 3.323 2.231 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.240 5.286 3.875 1.00 9.11 C ATOM 0 H LEU A 50 0.069 5.946 3.716 1.00 6.51 H new ATOM 0 HA LEU A 50 2.141 7.540 2.590 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.722 5.024 1.508 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.348 5.538 1.106 1.00 7.13 H new ATOM 0 HG LEU A 50 1.450 4.130 3.695 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.204 2.605 2.936 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.000 2.842 1.647 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.570 3.676 1.562 1.00 8.14 H new ATOM 0 HD21 LEU A 50 3.648 4.618 4.634 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.048 5.652 3.241 1.00 9.11 H new ATOM 0 HD23 LEU A 50 2.749 6.129 4.360 1.00 9.11 H new ATOM 813 N GLU A 51 1.433 8.262 0.364 1.00 9.43 N ATOM 814 CA GLU A 51 1.001 9.128 -0.757 1.00 11.90 C ATOM 815 C GLU A 51 1.382 8.665 -2.147 1.00 11.49 C ATOM 816 O GLU A 51 2.420 8.122 -2.432 1.00 9.88 O ATOM 817 CB GLU A 51 1.582 10.535 -0.522 1.00 16.56 C ATOM 818 CG GLU A 51 0.924 11.195 0.716 1.00 26.06 C ATOM 819 CD GLU A 51 1.447 12.562 1.063 1.00 29.86 C ATOM 820 OE1 GLU A 51 1.422 13.585 0.321 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.135 12.556 2.135 1.00 33.44 O ATOM 0 H GLU A 51 2.448 8.225 0.462 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.089 9.101 -0.747 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.660 10.470 -0.376 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.416 11.155 -1.403 1.00 16.56 H new ATOM 0 HG2 GLU A 51 -0.150 11.267 0.543 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.065 10.540 1.576 1.00 26.06 H new ATOM 828 N ASP A 52 0.546 8.839 -3.128 1.00 12.71 N ATOM 829 CA ASP A 52 0.608 8.188 -4.418 1.00 16.56 C ATOM 830 C ASP A 52 1.815 8.425 -5.262 1.00 15.83 C ATOM 831 O ASP A 52 2.330 7.602 -5.999 1.00 17.21 O ATOM 832 CB ASP A 52 -0.671 8.654 -5.209 1.00 21.05 C ATOM 833 CG ASP A 52 -1.885 8.365 -4.346 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.314 7.211 -4.271 1.00 25.82 O ATOM 835 OD2 ASP A 52 -2.433 9.292 -3.737 1.00 28.37 O ATOM 0 H ASP A 52 -0.247 9.476 -3.051 1.00 12.71 H new ATOM 0 HA ASP A 52 0.662 7.119 -4.210 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -0.611 9.718 -5.439 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -0.745 8.126 -6.160 1.00 21.05 H new ATOM 840 N GLY A 53 2.265 9.709 -5.264 1.00 15.00 N ATOM 841 CA GLY A 53 3.455 10.248 -5.894 1.00 11.77 C ATOM 842 C GLY A 53 4.746 9.781 -5.340 1.00 11.10 C ATOM 843 O GLY A 53 5.781 9.990 -5.969 1.00 11.25 O ATOM 0 H GLY A 53 1.744 10.439 -4.777 1.00 15.00 H new ATOM 0 HA2 GLY A 53 3.426 10.000 -6.955 1.00 11.77 H new ATOM 0 HA3 GLY A 53 3.422 11.335 -5.820 1.00 11.77 H new ATOM 847 N ARG A 54 4.672 9.112 -4.147 1.00 8.53 N ATOM 848 CA ARG A 54 5.827 8.650 -3.517 1.00 9.05 C ATOM 849 C ARG A 54 6.159 7.198 -3.876 1.00 8.96 C ATOM 850 O ARG A 54 5.405 6.442 -4.469 1.00 11.60 O ATOM 851 CB ARG A 54 5.603 8.745 -1.948 1.00 7.97 C ATOM 852 CG ARG A 54 5.333 10.137 -1.504 1.00 9.62 C ATOM 853 CD ARG A 54 6.580 11.010 -1.604 1.00 12.20 C ATOM 854 NE ARG A 54 6.211 12.379 -1.108 1.00 18.23 N ATOM 855 CZ ARG A 54 6.669 13.509 -1.673 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.784 13.517 -2.378 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.072 14.649 -1.538 1.00 23.38 N ATOM 0 H ARG A 54 3.803 8.910 -3.652 1.00 8.53 H new ATOM 0 HA ARG A 54 6.661 9.267 -3.852 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.768 8.106 -1.662 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.485 8.366 -1.433 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.538 10.566 -2.114 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.976 10.128 -0.474 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.390 10.591 -1.007 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.934 11.057 -2.634 1.00 12.20 H new ATOM 0 HE ARG A 54 5.585 12.454 -0.306 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.315 12.655 -2.502 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.115 14.385 -2.799 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.218 14.715 -0.985 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.456 15.482 -1.985 1.00 23.38 H new ATOM 871 N THR A 55 7.413 6.781 -3.569 1.00 9.05 N ATOM 872 CA THR A 55 7.837 5.360 -3.767 1.00 9.03 C ATOM 873 C THR A 55 7.983 4.669 -2.437 1.00 8.15 C ATOM 874 O THR A 55 7.972 5.305 -1.373 1.00 5.91 O ATOM 875 CB THR A 55 9.182 5.202 -4.536 1.00 11.15 C ATOM 876 OG1 THR A 55 10.340 5.805 -4.007 1.00 11.95 O ATOM 877 CG2 THR A 55 8.873 5.836 -5.936 1.00 11.71 C ATOM 0 H THR A 55 8.139 7.389 -3.191 1.00 9.05 H new ATOM 0 HA THR A 55 7.051 4.908 -4.372 1.00 9.03 H new ATOM 0 HB THR A 55 9.452 4.146 -4.509 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.101 6.654 -3.580 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.761 5.778 -6.566 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.056 5.292 -6.410 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.587 6.880 -5.808 1.00 11.71 H new ATOM 885 N LEU A 56 8.142 3.281 -2.488 1.00 6.91 N ATOM 886 CA LEU A 56 8.515 2.490 -1.339 1.00 8.29 C ATOM 887 C LEU A 56 9.858 2.867 -0.713 1.00 8.05 C ATOM 888 O LEU A 56 10.067 3.057 0.480 1.00 10.17 O ATOM 889 CB LEU A 56 8.542 1.015 -1.775 1.00 6.60 C ATOM 890 CG LEU A 56 7.245 0.420 -2.261 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.385 -1.010 -2.803 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.317 0.376 -1.077 1.00 8.64 C ATOM 0 H LEU A 56 8.006 2.733 -3.338 1.00 6.91 H new ATOM 0 HA LEU A 56 7.775 2.681 -0.562 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.281 0.910 -2.569 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.893 0.419 -0.932 1.00 6.60 H new ATOM 0 HG LEU A 56 6.881 1.035 -3.084 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.411 -1.371 -3.134 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.078 -1.014 -3.644 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.765 -1.662 -2.016 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.360 -0.049 -1.380 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.756 -0.241 -0.293 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.162 1.386 -0.699 1.00 8.64 H new ATOM 904 N SER A 57 10.822 3.258 -1.558 1.00 8.92 N ATOM 905 CA SER A 57 12.140 3.921 -1.122 1.00 9.00 C ATOM 906 C SER A 57 12.055 5.109 -0.242 1.00 9.44 C ATOM 907 O SER A 57 12.730 5.193 0.794 1.00 10.91 O ATOM 908 CB SER A 57 13.048 4.146 -2.337 1.00 10.32 C ATOM 909 OG SER A 57 14.393 4.208 -1.904 1.00 13.59 O ATOM 0 H SER A 57 10.747 3.141 -2.568 1.00 8.92 H new ATOM 0 HA SER A 57 12.592 3.194 -0.447 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.921 3.337 -3.056 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.774 5.070 -2.846 1.00 10.32 H new ATOM 0 HG SER A 57 14.979 4.350 -2.676 1.00 13.59 H new ATOM 915 N ASP A 58 11.043 5.984 -0.484 1.00 9.11 N ATOM 916 CA ASP A 58 10.813 7.230 0.283 1.00 7.91 C ATOM 917 C ASP A 58 10.382 6.974 1.728 1.00 9.12 C ATOM 918 O ASP A 58 10.713 7.787 2.630 1.00 8.61 O ATOM 919 CB ASP A 58 9.706 8.062 -0.378 1.00 8.41 C ATOM 920 CG ASP A 58 10.163 8.564 -1.770 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.132 9.317 -1.788 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.562 8.179 -2.828 1.00 11.70 O ATOM 0 H ASP A 58 10.358 5.839 -1.226 1.00 9.11 H new ATOM 0 HA ASP A 58 11.768 7.755 0.287 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.803 7.461 -0.480 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.453 8.911 0.257 1.00 8.41 H new ATOM 927 N TYR A 59 9.604 5.848 1.917 1.00 7.97 N ATOM 928 CA TYR A 59 9.189 5.512 3.199 1.00 8.45 C ATOM 929 C TYR A 59 10.125 4.515 3.864 1.00 10.98 C ATOM 930 O TYR A 59 9.808 3.960 4.965 1.00 12.95 O ATOM 931 CB TYR A 59 7.718 4.844 3.200 1.00 7.94 C ATOM 932 CG TYR A 59 6.818 5.901 2.836 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.518 6.964 3.765 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.263 5.948 1.560 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.675 8.043 3.379 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.404 7.010 1.188 1.00 6.52 C ATOM 937 CZ TYR A 59 5.110 8.037 2.056 1.00 6.76 C ATOM 938 OH TYR A 59 4.127 9.006 1.660 1.00 7.63 O ATOM 0 H TYR A 59 9.295 5.218 1.177 1.00 7.97 H new ATOM 0 HA TYR A 59 9.185 6.452 3.750 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.661 4.018 2.491 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.471 4.439 4.181 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.936 6.940 4.760 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.490 5.168 0.848 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.464 8.850 4.065 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.969 7.014 0.200 1.00 6.52 H new ATOM 0 HH TYR A 59 4.505 9.907 1.740 1.00 7.63 H new ATOM 948 N ASN A 60 11.283 4.125 3.221 1.00 12.38 N ATOM 949 CA ASN A 60 12.113 3.082 3.775 1.00 13.94 C ATOM 950 C ASN A 60 11.497 1.638 3.936 1.00 14.16 C ATOM 951 O ASN A 60 11.736 0.941 4.919 1.00 14.26 O ATOM 952 CB ASN A 60 12.922 3.521 5.040 1.00 19.23 C ATOM 953 CG ASN A 60 13.592 4.836 4.856 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.118 5.886 5.243 1.00 25.45 O ATOM 955 ND2 ASN A 60 14.730 4.827 4.108 1.00 24.09 N ATOM 0 H ASN A 60 11.622 4.526 2.347 1.00 12.38 H new ATOM 0 HA ASN A 60 12.814 2.944 2.951 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.250 3.575 5.897 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.671 2.763 5.270 1.00 19.23 H new ATOM 0 HD21 ASN A 60 15.190 5.705 3.869 1.00 24.09 H new ATOM 0 HD22 ASN A 60 15.122 3.942 3.787 1.00 24.09 H new ATOM 962 N ILE A 61 10.719 1.233 2.925 1.00 11.08 N ATOM 963 CA ILE A 61 10.090 -0.016 2.787 1.00 11.78 C ATOM 964 C ILE A 61 11.026 -0.906 1.988 1.00 13.74 C ATOM 965 O ILE A 61 11.467 -0.639 0.873 1.00 14.60 O ATOM 966 CB ILE A 61 8.673 0.018 2.177 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.824 0.992 2.985 1.00 11.56 C ATOM 968 CG2 ILE A 61 7.984 -1.392 2.075 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.701 1.599 2.150 1.00 11.42 C ATOM 0 H ILE A 61 10.519 1.847 2.135 1.00 11.08 H new ATOM 0 HA ILE A 61 9.913 -0.411 3.787 1.00 11.78 H new ATOM 0 HB ILE A 61 8.765 0.353 1.144 1.00 11.80 H new ATOM 0 HG12 ILE A 61 7.398 0.475 3.845 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.458 1.789 3.374 1.00 11.56 H new ATOM 0 HG21 ILE A 61 6.992 -1.281 1.636 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.588 -2.047 1.447 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.894 -1.826 3.071 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.121 2.287 2.765 1.00 11.42 H new ATOM 0 HD12 ILE A 61 7.127 2.139 1.305 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.051 0.805 1.782 1.00 11.42 H new ATOM 981 N GLN A 62 11.328 -2.031 2.687 1.00 13.97 N ATOM 982 CA GLN A 62 12.347 -2.990 2.295 1.00 15.52 C ATOM 983 C GLN A 62 11.713 -4.378 2.151 1.00 13.94 C ATOM 984 O GLN A 62 10.551 -4.519 2.339 1.00 12.15 O ATOM 985 CB GLN A 62 13.585 -2.992 3.291 1.00 19.53 C ATOM 986 CG GLN A 62 14.229 -1.650 3.297 1.00 26.38 C ATOM 987 CD GLN A 62 15.529 -1.712 4.154 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.511 -2.080 5.332 1.00 33.23 O ATOM 989 NE2 GLN A 62 16.757 -1.330 3.648 1.00 32.71 N ATOM 0 H GLN A 62 10.851 -2.285 3.552 1.00 13.97 H new ATOM 0 HA GLN A 62 12.752 -2.692 1.328 1.00 15.52 H new ATOM 0 HB2 GLN A 62 13.254 -3.251 4.297 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.307 -3.750 2.987 1.00 19.53 H new ATOM 0 HG2 GLN A 62 14.464 -1.341 2.278 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.545 -0.906 3.705 1.00 26.38 H new ATOM 0 HE21 GLN A 62 16.835 -1.016 2.681 1.00 32.71 H new ATOM 0 HE22 GLN A 62 17.586 -1.362 4.242 1.00 32.71 H new ATOM 998 N LYS A 63 12.479 -5.431 1.806 1.00 11.73 N ATOM 999 CA LYS A 63 12.093 -6.824 1.604 1.00 11.97 C ATOM 1000 C LYS A 63 11.443 -7.483 2.904 1.00 10.41 C ATOM 1001 O LYS A 63 12.020 -7.455 3.971 1.00 9.59 O ATOM 1002 CB LYS A 63 13.293 -7.599 1.123 1.00 13.73 C ATOM 1003 CG LYS A 63 14.491 -7.617 2.144 1.00 16.98 C ATOM 1004 CD LYS A 63 15.771 -8.303 1.583 1.00 20.19 C ATOM 1005 CE LYS A 63 17.046 -8.294 2.377 1.00 23.42 C ATOM 1006 NZ LYS A 63 18.089 -9.076 1.656 1.00 25.97 N ATOM 0 H LYS A 63 13.479 -5.306 1.649 1.00 11.73 H new ATOM 0 HA LYS A 63 11.311 -6.857 0.845 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.991 -8.625 0.914 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.637 -7.170 0.182 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.732 -6.593 2.428 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.178 -8.135 3.051 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.519 -9.346 1.389 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.988 -7.842 0.619 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.385 -7.269 2.528 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.874 -8.722 3.365 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.971 -9.069 2.207 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.765 -10.057 1.534 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.260 -8.649 0.723 1.00 25.97 H new ATOM 1020 N GLU A 64 10.215 -8.064 2.768 1.00 10.04 N ATOM 1021 CA GLU A 64 9.508 -8.751 3.799 1.00 10.94 C ATOM 1022 C GLU A 64 8.918 -7.785 4.773 1.00 9.74 C ATOM 1023 O GLU A 64 8.561 -8.114 5.915 1.00 9.42 O ATOM 1024 CB GLU A 64 10.355 -9.893 4.524 1.00 18.31 C ATOM 1025 CG GLU A 64 10.895 -10.954 3.594 1.00 24.16 C ATOM 1026 CD GLU A 64 11.087 -12.252 4.323 1.00 29.00 C ATOM 1027 OE1 GLU A 64 12.192 -12.464 4.847 1.00 31.72 O ATOM 1028 OE2 GLU A 64 10.187 -13.149 4.310 1.00 32.61 O ATOM 0 H GLU A 64 9.702 -8.045 1.886 1.00 10.04 H new ATOM 0 HA GLU A 64 8.695 -9.283 3.305 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.189 -9.430 5.051 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.728 -10.371 5.276 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.208 -11.098 2.760 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.844 -10.625 3.171 1.00 24.16 H new ATOM 1035 N SER A 65 8.969 -6.438 4.453 1.00 6.85 N ATOM 1036 CA SER A 65 8.377 -5.393 5.347 1.00 6.90 C ATOM 1037 C SER A 65 6.847 -5.276 5.151 1.00 4.72 C ATOM 1038 O SER A 65 6.298 -5.733 4.162 1.00 3.91 O ATOM 1039 CB SER A 65 9.037 -4.022 5.301 1.00 7.28 C ATOM 1040 OG SER A 65 8.831 -3.258 6.538 1.00 10.56 O ATOM 0 H SER A 65 9.403 -6.071 3.606 1.00 6.85 H new ATOM 0 HA SER A 65 8.590 -5.763 6.350 1.00 6.90 H new ATOM 0 HB2 SER A 65 10.106 -4.142 5.126 1.00 7.28 H new ATOM 0 HB3 SER A 65 8.637 -3.458 4.458 1.00 7.28 H new ATOM 0 HG SER A 65 8.559 -2.343 6.316 1.00 10.56 H new ATOM 1046 N THR A 66 6.124 -4.881 6.245 1.00 4.48 N ATOM 1047 CA THR A 66 4.673 -5.020 6.249 1.00 3.80 C ATOM 1048 C THR A 66 3.972 -3.720 6.333 1.00 4.60 C ATOM 1049 O THR A 66 4.105 -3.077 7.310 1.00 5.33 O ATOM 1050 CB THR A 66 4.180 -5.889 7.448 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.703 -7.187 7.428 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.644 -6.017 7.437 1.00 3.40 C ATOM 0 H THR A 66 6.524 -4.481 7.094 1.00 4.48 H new ATOM 0 HA THR A 66 4.436 -5.501 5.300 1.00 3.80 H new ATOM 0 HB THR A 66 4.528 -5.374 8.344 1.00 2.85 H new ATOM 0 HG1 THR A 66 4.365 -7.688 8.200 1.00 2.15 H new ATOM 0 HG21 THR A 66 2.324 -6.627 8.282 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.196 -5.026 7.514 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.325 -6.488 6.507 1.00 3.40 H new ATOM 1060 N LEU A 67 3.143 -3.422 5.326 1.00 4.17 N ATOM 1061 CA LEU A 67 2.289 -2.259 5.416 1.00 3.85 C ATOM 1062 C LEU A 67 0.899 -2.562 6.004 1.00 3.80 C ATOM 1063 O LEU A 67 0.488 -3.706 6.133 1.00 5.54 O ATOM 1064 CB LEU A 67 2.033 -1.481 4.062 1.00 7.18 C ATOM 1065 CG LEU A 67 3.211 -1.487 3.099 1.00 9.67 C ATOM 1066 CD1 LEU A 67 2.853 -0.635 1.849 1.00 8.12 C ATOM 1067 CD2 LEU A 67 4.534 -0.860 3.625 1.00 11.66 C ATOM 0 H LEU A 67 3.054 -3.962 4.465 1.00 4.17 H new ATOM 0 HA LEU A 67 2.877 -1.627 6.081 1.00 3.85 H new ATOM 0 HB2 LEU A 67 1.169 -1.921 3.563 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.775 -0.448 4.294 1.00 7.18 H new ATOM 0 HG LEU A 67 3.382 -2.547 2.914 1.00 9.67 H new ATOM 0 HD11 LEU A 67 3.694 -0.636 1.155 1.00 8.12 H new ATOM 0 HD12 LEU A 67 1.977 -1.059 1.358 1.00 8.12 H new ATOM 0 HD13 LEU A 67 2.637 0.388 2.156 1.00 8.12 H new ATOM 0 HD21 LEU A 67 5.299 -0.922 2.851 1.00 11.66 H new ATOM 0 HD22 LEU A 67 4.364 0.185 3.883 1.00 11.66 H new ATOM 0 HD23 LEU A 67 4.867 -1.403 4.509 1.00 11.66 H new ATOM 1079 N HIS A 68 0.145 -1.538 6.361 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.203 -1.782 6.788 1.00 4.17 C ATOM 1081 C HIS A 68 -2.208 -1.125 6.005 1.00 5.32 C ATOM 1082 O HIS A 68 -1.972 0.043 5.583 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.422 -1.170 8.268 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.408 -1.637 9.157 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.664 -0.847 9.515 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.166 -2.865 9.672 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.472 -1.683 10.247 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.019 -2.884 10.376 1.00 16.30 N ATOM 0 H HIS A 68 0.439 -0.561 6.362 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.313 -2.864 6.711 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.402 -0.081 8.224 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.404 -1.456 8.645 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.816 -3.718 9.548 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.408 -1.362 10.678 1.00 14.75 H new ATOM 0 HE2 HIS A 68 1.439 -3.665 10.881 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.321 -1.707 5.673 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.335 -1.222 4.709 1.00 3.97 C ATOM 1098 C LEU A 69 -5.636 -1.048 5.430 1.00 5.07 C ATOM 1099 O LEU A 69 -6.150 -1.928 6.115 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.453 -2.230 3.541 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.663 -2.145 2.585 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.618 -0.868 1.737 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.611 -3.323 1.586 1.00 9.96 C ATOM 0 H LEU A 69 -3.589 -2.601 6.084 1.00 5.29 H new ATOM 0 HA LEU A 69 -4.045 -0.260 4.288 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.551 -2.137 2.936 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.446 -3.231 3.971 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.562 -2.161 3.201 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -6.484 -0.840 1.075 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -5.633 0.004 2.391 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.705 -0.859 1.141 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.464 -3.265 0.910 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.687 -3.271 1.010 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.645 -4.265 2.133 1.00 9.96 H new ATOM 1115 N VAL A 70 -6.260 0.108 5.258 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.530 0.555 5.835 1.00 6.26 C ATOM 1117 C VAL A 70 -8.329 1.155 4.700 1.00 9.22 C ATOM 1118 O VAL A 70 -7.758 1.658 3.742 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.438 1.608 7.000 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -6.472 0.936 8.031 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -7.027 2.946 6.485 1.00 8.54 C ATOM 0 H VAL A 70 -5.857 0.827 4.656 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.986 -0.319 6.299 1.00 6.26 H new ATOM 0 HB VAL A 70 -8.387 1.837 7.485 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -6.340 1.595 8.889 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -6.896 -0.011 8.363 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -5.506 0.756 7.560 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -6.972 3.653 7.313 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.050 2.868 6.009 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -7.759 3.296 5.757 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.675 1.134 4.716 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.455 1.719 3.621 1.00 16.06 C ATOM 1133 C LEU A 71 -11.064 3.108 3.978 1.00 18.09 C ATOM 1134 O LEU A 71 -11.568 3.360 5.067 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.496 0.688 3.162 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.806 -0.541 2.493 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -11.822 -1.525 1.904 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.746 -0.290 1.429 1.00 19.57 C ATOM 0 H LEU A 71 -10.233 0.724 5.465 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.792 1.940 2.785 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -12.087 0.358 4.016 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -12.186 1.151 2.457 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.270 -0.948 3.350 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -11.295 -2.364 1.449 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -12.474 -1.893 2.696 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -12.421 -1.020 1.147 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.364 -1.243 1.064 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -10.186 0.266 0.601 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -8.928 0.287 1.860 1.00 19.57 H new ATOM 1150 N ARG A 72 -10.999 4.042 2.982 1.00 21.47 N ATOM 1151 CA ARG A 72 -11.427 5.425 2.985 1.00 25.83 C ATOM 1152 C ARG A 72 -12.856 5.621 3.518 1.00 27.74 C ATOM 1153 O ARG A 72 -13.735 4.727 3.369 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.408 5.893 1.557 1.00 28.49 C ATOM 1155 CG ARG A 72 -11.644 7.384 1.200 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.677 7.768 0.017 1.00 34.05 C ATOM 1157 NE ARG A 72 -10.772 9.194 -0.432 1.00 35.08 N ATOM 1158 CZ ARG A 72 -10.106 9.634 -1.508 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -9.532 8.793 -2.380 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -9.891 10.942 -1.597 1.00 35.02 N ATOM 0 H ARG A 72 -10.601 3.792 2.077 1.00 21.47 H new ATOM 0 HA ARG A 72 -10.756 5.983 3.639 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -10.438 5.616 1.143 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -12.160 5.314 1.022 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -12.682 7.545 0.909 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.454 8.017 2.067 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.651 7.566 0.324 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -10.889 7.119 -0.833 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.357 9.844 0.093 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.595 7.785 -2.234 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -9.032 9.161 -3.189 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -10.229 11.565 -0.864 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -9.388 11.323 -2.399 1.00 35.02 H new ATOM 1174 N LEU A 73 -13.108 6.802 4.187 1.00 28.93 N ATOM 1175 CA LEU A 73 -14.432 7.205 4.557 1.00 30.76 C ATOM 1176 C LEU A 73 -15.038 8.135 3.515 1.00 32.18 C ATOM 1177 O LEU A 73 -14.401 8.742 2.661 1.00 32.31 O ATOM 1178 CB LEU A 73 -14.386 7.722 6.026 1.00 30.53 C ATOM 1179 CG LEU A 73 -13.809 6.768 7.087 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -13.780 7.469 8.407 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -14.472 5.380 7.258 1.00 29.11 C ATOM 0 H LEU A 73 -12.380 7.462 4.461 1.00 28.93 H new ATOM 0 HA LEU A 73 -15.133 6.370 4.557 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -13.800 8.641 6.043 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -15.401 7.985 6.324 1.00 30.53 H new ATOM 0 HG LEU A 73 -12.818 6.525 6.703 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -13.372 6.800 9.165 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -13.154 8.358 8.333 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -14.792 7.760 8.687 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -13.956 4.824 8.041 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -15.519 5.508 7.534 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -14.409 4.829 6.320 1.00 29.11 H new ATOM 1193 N ARG A 74 -16.387 8.263 3.533 1.00 33.82 N ATOM 1194 CA ARG A 74 -17.110 9.157 2.625 1.00 35.33 C ATOM 1195 C ARG A 74 -16.854 10.658 2.784 1.00 36.22 C ATOM 1196 O ARG A 74 -16.813 11.430 1.829 1.00 36.70 O ATOM 1197 CB ARG A 74 -18.558 8.777 2.438 1.00 36.91 C ATOM 1198 CG ARG A 74 -18.832 7.383 1.877 1.00 38.62 C ATOM 1199 CD ARG A 74 -18.802 7.344 0.356 1.00 39.75 C ATOM 1200 NE ARG A 74 -19.040 5.995 -0.090 1.00 41.13 N ATOM 1201 CZ ARG A 74 -19.457 5.731 -1.360 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -19.402 6.684 -2.263 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -19.913 4.515 -1.680 1.00 41.93 N ATOM 0 H ARG A 74 -16.991 7.750 4.175 1.00 33.82 H new ATOM 0 HA ARG A 74 -16.631 8.967 1.664 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -19.060 8.861 3.402 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -19.019 9.508 1.774 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -18.091 6.686 2.269 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -19.806 7.041 2.226 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -19.560 8.013 -0.051 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -17.837 7.695 -0.009 1.00 39.75 H new ATOM 0 HE ARG A 74 -18.893 5.221 0.558 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -19.050 7.607 -2.009 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -19.711 6.500 -3.218 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -19.949 3.781 -0.972 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -20.224 4.321 -2.632 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.789 11.065 4.040 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.259 12.367 4.384 1.00 36.07 C ATOM 1219 C GLY A 75 -14.740 12.474 4.648 1.00 36.16 C ATOM 1220 O GLY A 75 -14.223 13.511 5.031 1.00 36.26 O ATOM 0 H GLY A 75 -17.098 10.509 4.838 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.509 13.056 3.577 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -16.780 12.717 5.275 1.00 36.07 H new ATOM 1224 N GLY A 76 -13.974 11.410 4.499 1.00 36.05 N ATOM 1225 CA GLY A 76 -12.622 11.374 5.044 1.00 36.19 C ATOM 1226 C GLY A 76 -11.728 10.483 4.183 1.00 36.20 C ATOM 1227 O GLY A 76 -11.501 9.247 4.463 1.00 0.00 O ATOM 1228 OXT GLY A 76 -11.152 11.015 3.258 1.00 0.00 O ATOM 0 H GLY A 76 -14.259 10.562 4.009 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -12.211 12.383 5.084 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -12.645 10.998 6.067 1.00 36.19 H new TER 1232 GLY A 76