USER MOD reduce.3.24.130724 H: found=0, std=0, add=505, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 502 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 31 HIS : no HD1:sc= 0 X(o=0,f=0.067) USER MOD Set 1.2: A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -174:sc= 1.03 (180deg=1) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 138:sc= -0.143 (180deg=-0.564) USER MOD Single : A 17 THR OG1 : rot -66:sc= 1.29 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl -159:sc= -0.8 (180deg=-1.74) USER MOD Single : A 32 ASN : amide:sc= -0.307 X(o=-0.31,f=-0.24) USER MOD Single : A 39 MET CE :methyl 159:sc= -0.578 (180deg=-1.62) USER MOD Single : A 43 ASN : amide:sc= -1.72 X(o=-1.7,f=-1.5) USER MOD Single : A 46 THR OG1 : rot -49:sc= 0.0626 USER MOD Single : A 49 GLN : amide:sc= -0.0276 K(o=-0.028,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.769 -1.373 -10.946 1.00 0.00 N ATOM 2 CA GLY A 1 -6.860 -2.780 -11.355 1.00 0.00 C ATOM 3 C GLY A 1 -7.602 -3.602 -10.315 1.00 0.00 C ATOM 4 O GLY A 1 -7.684 -3.210 -9.150 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.349 -0.814 -11.716 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.721 -1.011 -10.734 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.173 -1.296 -10.098 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.373 -2.851 -12.314 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.859 -3.186 -11.498 1.00 0.00 H new ATOM 8 N ARG A 2 -8.167 -4.738 -10.724 1.00 0.00 N ATOM 9 CA ARG A 2 -9.060 -5.600 -9.943 1.00 0.00 C ATOM 10 C ARG A 2 -8.358 -6.416 -8.841 1.00 0.00 C ATOM 11 O ARG A 2 -8.522 -7.638 -8.763 1.00 0.00 O ATOM 12 CB ARG A 2 -9.837 -6.486 -10.932 1.00 0.00 C ATOM 13 CG ARG A 2 -8.970 -7.555 -11.626 1.00 0.00 C ATOM 14 CD ARG A 2 -9.245 -7.615 -13.122 1.00 0.00 C ATOM 15 NE ARG A 2 -8.698 -8.838 -13.705 1.00 0.00 N ATOM 16 CZ ARG A 2 -8.988 -9.305 -14.920 1.00 0.00 C ATOM 17 NH1 ARG A 2 -9.581 -8.524 -15.827 1.00 0.00 N ATOM 18 NH2 ARG A 2 -8.703 -10.573 -15.183 1.00 0.00 N ATOM 0 H ARG A 2 -8.006 -5.104 -11.662 1.00 0.00 H new ATOM 0 HA ARG A 2 -9.745 -4.966 -9.380 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -10.650 -6.980 -10.400 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -10.293 -5.852 -11.692 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -7.916 -7.335 -11.458 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.167 -8.530 -11.180 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.319 -7.572 -13.300 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -8.805 -6.746 -13.612 1.00 0.00 H new ATOM 0 HE ARG A 2 -8.043 -9.377 -13.138 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -9.817 -7.560 -15.593 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.798 -8.892 -16.753 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.275 -11.159 -14.466 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -8.912 -10.963 -16.102 1.00 0.00 H new ATOM 32 N ARG A 3 -7.543 -5.793 -7.997 1.00 0.00 N ATOM 33 CA ARG A 3 -7.049 -6.393 -6.767 1.00 0.00 C ATOM 34 C ARG A 3 -6.882 -5.271 -5.747 1.00 0.00 C ATOM 35 O ARG A 3 -6.797 -4.098 -6.128 1.00 0.00 O ATOM 36 CB ARG A 3 -5.746 -7.158 -7.080 1.00 0.00 C ATOM 37 CG ARG A 3 -5.707 -8.544 -6.437 1.00 0.00 C ATOM 38 CD ARG A 3 -5.272 -8.512 -4.962 1.00 0.00 C ATOM 39 NE ARG A 3 -6.180 -9.281 -4.090 1.00 0.00 N ATOM 40 CZ ARG A 3 -6.376 -10.603 -4.187 1.00 0.00 C ATOM 41 NH1 ARG A 3 -5.581 -11.350 -4.946 1.00 0.00 N ATOM 42 NH2 ARG A 3 -7.380 -11.158 -3.526 1.00 0.00 N ATOM 0 H ARG A 3 -7.203 -4.844 -8.152 1.00 0.00 H new ATOM 0 HA ARG A 3 -7.737 -7.123 -6.342 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -5.640 -7.260 -8.160 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -4.894 -6.575 -6.730 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.695 -8.999 -6.509 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -5.022 -9.179 -6.998 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -4.263 -8.914 -4.875 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.234 -7.478 -4.620 1.00 0.00 H new ATOM 0 HE ARG A 3 -6.691 -8.774 -3.367 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.814 -10.918 -5.461 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -5.738 -12.356 -5.014 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -7.994 -10.580 -2.951 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -7.540 -12.163 -3.591 1.00 0.00 H new ATOM 56 N ARG A 4 -6.832 -5.586 -4.451 1.00 0.00 N ATOM 57 CA ARG A 4 -6.569 -4.625 -3.379 1.00 0.00 C ATOM 58 C ARG A 4 -5.783 -5.333 -2.276 1.00 0.00 C ATOM 59 O ARG A 4 -6.006 -6.529 -2.075 1.00 0.00 O ATOM 60 CB ARG A 4 -7.905 -4.079 -2.827 1.00 0.00 C ATOM 61 CG ARG A 4 -8.837 -3.502 -3.910 1.00 0.00 C ATOM 62 CD ARG A 4 -9.991 -2.692 -3.332 1.00 0.00 C ATOM 63 NE ARG A 4 -10.907 -2.241 -4.391 1.00 0.00 N ATOM 64 CZ ARG A 4 -11.537 -1.063 -4.440 1.00 0.00 C ATOM 65 NH1 ARG A 4 -11.423 -0.191 -3.439 1.00 0.00 N ATOM 66 NH2 ARG A 4 -12.269 -0.770 -5.508 1.00 0.00 N ATOM 0 H ARG A 4 -6.976 -6.537 -4.111 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.988 -3.785 -3.759 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -8.425 -4.881 -2.303 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.693 -3.302 -2.092 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.257 -2.869 -4.582 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.238 -4.319 -4.509 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.537 -3.297 -2.609 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.599 -1.829 -2.794 1.00 0.00 H new ATOM 0 HE ARG A 4 -11.078 -2.888 -5.161 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.851 -0.420 -2.626 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.908 0.705 -3.486 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.344 -1.439 -6.274 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.757 0.124 -5.562 1.00 0.00 H new ATOM 80 N VAL A 5 -4.968 -4.594 -1.513 1.00 0.00 N ATOM 81 CA VAL A 5 -4.392 -5.067 -0.254 1.00 0.00 C ATOM 82 C VAL A 5 -4.886 -4.242 0.934 1.00 0.00 C ATOM 83 O VAL A 5 -5.479 -3.166 0.782 1.00 0.00 O ATOM 84 CB VAL A 5 -2.851 -5.188 -0.295 1.00 0.00 C ATOM 85 CG1 VAL A 5 -2.370 -6.123 -1.404 1.00 0.00 C ATOM 86 CG2 VAL A 5 -2.100 -3.857 -0.414 1.00 0.00 C ATOM 0 H VAL A 5 -4.689 -3.644 -1.757 1.00 0.00 H new ATOM 0 HA VAL A 5 -4.755 -6.085 -0.112 1.00 0.00 H new ATOM 0 HB VAL A 5 -2.610 -5.609 0.681 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -1.281 -6.174 -1.390 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -2.782 -7.119 -1.244 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -2.704 -5.744 -2.370 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.027 -4.045 -0.435 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -2.398 -3.352 -1.333 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.341 -3.226 0.441 1.00 0.00 H new ATOM 96 N ARG A 6 -4.643 -4.776 2.127 1.00 0.00 N ATOM 97 CA ARG A 6 -5.041 -4.253 3.425 1.00 0.00 C ATOM 98 C ARG A 6 -3.782 -4.246 4.290 1.00 0.00 C ATOM 99 O ARG A 6 -3.027 -5.216 4.251 1.00 0.00 O ATOM 100 CB ARG A 6 -6.124 -5.193 3.964 1.00 0.00 C ATOM 101 CG ARG A 6 -6.421 -4.976 5.446 1.00 0.00 C ATOM 102 CD ARG A 6 -7.809 -5.522 5.791 1.00 0.00 C ATOM 103 NE ARG A 6 -8.871 -4.531 5.523 1.00 0.00 N ATOM 104 CZ ARG A 6 -9.211 -3.541 6.363 1.00 0.00 C ATOM 105 NH1 ARG A 6 -8.557 -3.346 7.506 1.00 0.00 N ATOM 106 NH2 ARG A 6 -10.236 -2.745 6.083 1.00 0.00 N ATOM 0 H ARG A 6 -4.124 -5.650 2.216 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.449 -3.243 3.398 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.040 -5.049 3.391 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.810 -6.225 3.810 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -5.665 -5.474 6.053 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.371 -3.913 5.683 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.999 -6.424 5.210 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.836 -5.808 6.842 1.00 0.00 H new ATOM 0 HE ARG A 6 -9.379 -4.604 4.642 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.779 -3.956 7.759 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -8.833 -2.587 8.129 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.770 -2.884 5.225 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -10.489 -1.994 6.726 1.00 0.00 H new ATOM 120 N ALA A 7 -3.521 -3.185 5.053 1.00 0.00 N ATOM 121 CA ALA A 7 -2.338 -3.112 5.897 1.00 0.00 C ATOM 122 C ALA A 7 -2.612 -3.918 7.149 1.00 0.00 C ATOM 123 O ALA A 7 -3.688 -3.789 7.755 1.00 0.00 O ATOM 124 CB ALA A 7 -2.063 -1.658 6.301 1.00 0.00 C ATOM 0 H ALA A 7 -4.120 -2.361 5.101 1.00 0.00 H new ATOM 0 HA ALA A 7 -1.474 -3.499 5.356 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -1.175 -1.617 6.932 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -1.900 -1.056 5.407 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -2.918 -1.265 6.852 1.00 0.00 H new ATOM 130 N ILE A 8 -1.594 -4.649 7.594 1.00 0.00 N ATOM 131 CA ILE A 8 -1.654 -5.364 8.871 1.00 0.00 C ATOM 132 C ILE A 8 -0.652 -4.819 9.896 1.00 0.00 C ATOM 133 O ILE A 8 -0.667 -5.267 11.045 1.00 0.00 O ATOM 134 CB ILE A 8 -1.634 -6.900 8.686 1.00 0.00 C ATOM 135 CG1 ILE A 8 -0.240 -7.514 8.426 1.00 0.00 C ATOM 136 CG2 ILE A 8 -2.730 -7.356 7.699 1.00 0.00 C ATOM 137 CD1 ILE A 8 0.080 -7.814 6.968 1.00 0.00 C ATOM 0 H ILE A 8 -0.715 -4.764 7.090 1.00 0.00 H new ATOM 0 HA ILE A 8 -2.628 -5.159 9.316 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.887 -7.324 9.658 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.517 -6.832 8.813 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -0.157 -8.439 8.996 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.692 -8.440 7.589 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.708 -7.064 8.081 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.565 -6.886 6.729 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.080 -8.241 6.895 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -0.648 -8.524 6.574 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.037 -6.892 6.389 1.00 0.00 H new ATOM 149 N LEU A 9 0.162 -3.829 9.515 1.00 0.00 N ATOM 150 CA LEU A 9 1.196 -3.169 10.319 1.00 0.00 C ATOM 151 C LEU A 9 1.302 -1.710 9.853 1.00 0.00 C ATOM 152 O LEU A 9 0.929 -1.411 8.718 1.00 0.00 O ATOM 153 CB LEU A 9 2.545 -3.891 10.110 1.00 0.00 C ATOM 154 CG LEU A 9 2.750 -5.111 11.037 1.00 0.00 C ATOM 155 CD1 LEU A 9 3.770 -6.073 10.427 1.00 0.00 C ATOM 156 CD2 LEU A 9 3.216 -4.681 12.436 1.00 0.00 C ATOM 0 H LEU A 9 0.112 -3.441 8.573 1.00 0.00 H new ATOM 0 HA LEU A 9 0.941 -3.204 11.378 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.614 -4.219 9.073 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.356 -3.181 10.275 1.00 0.00 H new ATOM 0 HG LEU A 9 1.789 -5.616 11.138 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.905 -6.928 11.090 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.410 -6.418 9.458 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.723 -5.559 10.298 1.00 0.00 H new ATOM 0 HD21 LEU A 9 3.350 -5.563 13.062 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.162 -4.146 12.356 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.467 -4.029 12.885 1.00 0.00 H new ATOM 168 N PRO A 10 1.782 -0.800 10.715 1.00 0.00 N ATOM 169 CA PRO A 10 2.116 0.575 10.354 1.00 0.00 C ATOM 170 C PRO A 10 3.505 0.704 9.717 1.00 0.00 C ATOM 171 O PRO A 10 4.324 -0.218 9.792 1.00 0.00 O ATOM 172 CB PRO A 10 2.070 1.336 11.680 1.00 0.00 C ATOM 173 CG PRO A 10 2.538 0.283 12.684 1.00 0.00 C ATOM 174 CD PRO A 10 1.985 -1.019 12.139 1.00 0.00 C ATOM 0 HA PRO A 10 1.423 0.960 9.606 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.725 2.207 11.671 1.00 0.00 H new ATOM 0 HB3 PRO A 10 1.066 1.695 11.907 1.00 0.00 H new ATOM 0 HG2 PRO A 10 3.625 0.256 12.755 1.00 0.00 H new ATOM 0 HG3 PRO A 10 2.158 0.490 13.685 1.00 0.00 H new ATOM 0 HD2 PRO A 10 2.679 -1.841 12.313 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.049 -1.282 12.631 1.00 0.00 H new ATOM 182 N TYR A 11 3.791 1.875 9.139 1.00 0.00 N ATOM 183 CA TYR A 11 5.045 2.183 8.469 1.00 0.00 C ATOM 184 C TYR A 11 5.256 3.704 8.341 1.00 0.00 C ATOM 185 O TYR A 11 4.297 4.466 8.162 1.00 0.00 O ATOM 186 CB TYR A 11 4.966 1.546 7.079 1.00 0.00 C ATOM 187 CG TYR A 11 6.143 1.853 6.188 1.00 0.00 C ATOM 188 CD1 TYR A 11 7.411 1.329 6.495 1.00 0.00 C ATOM 189 CD2 TYR A 11 5.972 2.676 5.059 1.00 0.00 C ATOM 190 CE1 TYR A 11 8.516 1.661 5.698 1.00 0.00 C ATOM 191 CE2 TYR A 11 7.070 2.999 4.251 1.00 0.00 C ATOM 192 CZ TYR A 11 8.353 2.518 4.587 1.00 0.00 C ATOM 193 OH TYR A 11 9.427 2.916 3.863 1.00 0.00 O ATOM 0 H TYR A 11 3.132 2.654 9.128 1.00 0.00 H new ATOM 0 HA TYR A 11 5.886 1.794 9.043 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.883 0.465 7.192 1.00 0.00 H new ATOM 0 HB3 TYR A 11 4.055 1.886 6.587 1.00 0.00 H new ATOM 0 HD1 TYR A 11 7.534 0.672 7.343 1.00 0.00 H new ATOM 0 HD2 TYR A 11 4.992 3.059 4.815 1.00 0.00 H new ATOM 0 HE1 TYR A 11 9.491 1.262 5.934 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.935 3.614 3.374 1.00 0.00 H new ATOM 0 HH TYR A 11 9.132 3.502 3.135 1.00 0.00 H new ATOM 203 N THR A 12 6.518 4.153 8.323 1.00 0.00 N ATOM 204 CA THR A 12 6.902 5.508 7.936 1.00 0.00 C ATOM 205 C THR A 12 7.763 5.405 6.680 1.00 0.00 C ATOM 206 O THR A 12 8.688 4.601 6.608 1.00 0.00 O ATOM 207 CB THR A 12 7.563 6.284 9.089 1.00 0.00 C ATOM 208 OG1 THR A 12 7.653 7.660 8.763 1.00 0.00 O ATOM 209 CG2 THR A 12 8.981 5.818 9.364 1.00 0.00 C ATOM 0 H THR A 12 7.313 3.569 8.583 1.00 0.00 H new ATOM 0 HA THR A 12 6.018 6.102 7.705 1.00 0.00 H new ATOM 0 HB THR A 12 6.939 6.108 9.965 1.00 0.00 H new ATOM 0 HG1 THR A 12 8.073 8.145 9.504 1.00 0.00 H new ATOM 0 HG21 THR A 12 9.401 6.397 10.186 1.00 0.00 H new ATOM 0 HG22 THR A 12 8.971 4.762 9.632 1.00 0.00 H new ATOM 0 HG23 THR A 12 9.590 5.960 8.471 1.00 0.00 H new ATOM 217 N LYS A 13 7.432 6.221 5.692 1.00 0.00 N ATOM 218 CA LYS A 13 8.113 6.297 4.399 1.00 0.00 C ATOM 219 C LYS A 13 9.201 7.361 4.413 1.00 0.00 C ATOM 220 O LYS A 13 9.214 8.226 5.291 1.00 0.00 O ATOM 221 CB LYS A 13 7.075 6.529 3.291 1.00 0.00 C ATOM 222 CG LYS A 13 6.545 7.970 3.219 1.00 0.00 C ATOM 223 CD LYS A 13 7.106 8.751 2.028 1.00 0.00 C ATOM 224 CE LYS A 13 6.841 10.252 2.124 1.00 0.00 C ATOM 225 NZ LYS A 13 7.334 10.864 3.373 1.00 0.00 N ATOM 0 H LYS A 13 6.653 6.875 5.766 1.00 0.00 H new ATOM 0 HA LYS A 13 8.617 5.352 4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.520 6.269 2.331 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.235 5.852 3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.457 7.949 3.154 1.00 0.00 H new ATOM 0 HG3 LYS A 13 6.799 8.492 4.142 1.00 0.00 H new ATOM 0 HD2 LYS A 13 8.181 8.580 1.962 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.665 8.367 1.108 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.311 10.750 1.276 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.768 10.428 2.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 7.782 11.778 3.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.537 11.014 4.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.031 10.233 3.818 1.00 0.00 H new ATOM 239 N VAL A 14 10.043 7.373 3.387 1.00 0.00 N ATOM 240 CA VAL A 14 11.167 8.288 3.297 1.00 0.00 C ATOM 241 C VAL A 14 10.763 9.400 2.325 1.00 0.00 C ATOM 242 O VAL A 14 10.425 9.108 1.176 1.00 0.00 O ATOM 243 CB VAL A 14 12.431 7.510 2.887 1.00 0.00 C ATOM 244 CG1 VAL A 14 13.660 8.425 2.776 1.00 0.00 C ATOM 245 CG2 VAL A 14 12.743 6.432 3.939 1.00 0.00 C ATOM 0 H VAL A 14 9.962 6.742 2.590 1.00 0.00 H new ATOM 0 HA VAL A 14 11.414 8.753 4.251 1.00 0.00 H new ATOM 0 HB VAL A 14 12.229 7.066 1.912 1.00 0.00 H new ATOM 0 HG11 VAL A 14 14.528 7.834 2.485 1.00 0.00 H new ATOM 0 HG12 VAL A 14 13.475 9.193 2.025 1.00 0.00 H new ATOM 0 HG13 VAL A 14 13.850 8.898 3.740 1.00 0.00 H new ATOM 0 HG21 VAL A 14 13.638 5.884 3.644 1.00 0.00 H new ATOM 0 HG22 VAL A 14 12.909 6.905 4.907 1.00 0.00 H new ATOM 0 HG23 VAL A 14 11.903 5.741 4.012 1.00 0.00 H new ATOM 255 N PRO A 15 10.718 10.670 2.767 1.00 0.00 N ATOM 256 CA PRO A 15 10.455 11.790 1.872 1.00 0.00 C ATOM 257 C PRO A 15 11.493 11.845 0.753 1.00 0.00 C ATOM 258 O PRO A 15 12.531 11.190 0.823 1.00 0.00 O ATOM 259 CB PRO A 15 10.489 13.049 2.741 1.00 0.00 C ATOM 260 CG PRO A 15 11.314 12.639 3.956 1.00 0.00 C ATOM 261 CD PRO A 15 11.074 11.144 4.091 1.00 0.00 C ATOM 0 HA PRO A 15 9.488 11.691 1.379 1.00 0.00 H new ATOM 0 HB2 PRO A 15 10.946 13.886 2.213 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.485 13.363 3.028 1.00 0.00 H new ATOM 0 HG2 PRO A 15 12.371 12.860 3.811 1.00 0.00 H new ATOM 0 HG3 PRO A 15 10.996 13.175 4.851 1.00 0.00 H new ATOM 0 HD2 PRO A 15 11.967 10.638 4.459 1.00 0.00 H new ATOM 0 HD3 PRO A 15 10.276 10.941 4.805 1.00 0.00 H new ATOM 269 N ASP A 16 11.201 12.657 -0.260 1.00 0.00 N ATOM 270 CA ASP A 16 11.960 12.835 -1.502 1.00 0.00 C ATOM 271 C ASP A 16 11.782 11.676 -2.492 1.00 0.00 C ATOM 272 O ASP A 16 12.194 11.806 -3.646 1.00 0.00 O ATOM 273 CB ASP A 16 13.454 13.070 -1.207 1.00 0.00 C ATOM 274 CG ASP A 16 14.117 14.003 -2.214 1.00 0.00 C ATOM 275 OD1 ASP A 16 14.552 13.548 -3.294 1.00 0.00 O ATOM 276 OD2 ASP A 16 14.270 15.204 -1.885 1.00 0.00 O ATOM 0 H ASP A 16 10.372 13.250 -0.236 1.00 0.00 H new ATOM 0 HA ASP A 16 11.548 13.722 -1.984 1.00 0.00 H new ATOM 0 HB2 ASP A 16 13.560 13.489 -0.206 1.00 0.00 H new ATOM 0 HB3 ASP A 16 13.975 12.112 -1.209 1.00 0.00 H new ATOM 281 N THR A 17 11.141 10.574 -2.084 1.00 0.00 N ATOM 282 CA THR A 17 11.006 9.352 -2.878 1.00 0.00 C ATOM 283 C THR A 17 9.568 9.159 -3.384 1.00 0.00 C ATOM 284 O THR A 17 8.660 9.898 -3.000 1.00 0.00 O ATOM 285 CB THR A 17 11.500 8.128 -2.077 1.00 0.00 C ATOM 286 OG1 THR A 17 10.546 7.744 -1.111 1.00 0.00 O ATOM 287 CG2 THR A 17 12.856 8.303 -1.381 1.00 0.00 C ATOM 0 H THR A 17 10.692 10.508 -1.171 1.00 0.00 H new ATOM 0 HA THR A 17 11.637 9.453 -3.761 1.00 0.00 H new ATOM 0 HB THR A 17 11.637 7.354 -2.832 1.00 0.00 H new ATOM 0 HG1 THR A 17 10.461 8.450 -0.436 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.112 7.388 -0.847 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.623 8.514 -2.126 1.00 0.00 H new ATOM 0 HG23 THR A 17 12.798 9.131 -0.675 1.00 0.00 H new ATOM 295 N ASP A 18 9.337 8.125 -4.197 1.00 0.00 N ATOM 296 CA ASP A 18 8.020 7.785 -4.750 1.00 0.00 C ATOM 297 C ASP A 18 7.150 6.988 -3.752 1.00 0.00 C ATOM 298 O ASP A 18 6.072 6.496 -4.104 1.00 0.00 O ATOM 299 CB ASP A 18 8.200 7.026 -6.087 1.00 0.00 C ATOM 300 CG ASP A 18 8.624 7.919 -7.257 1.00 0.00 C ATOM 301 OD1 ASP A 18 8.640 9.163 -7.125 1.00 0.00 O ATOM 302 OD2 ASP A 18 8.917 7.399 -8.358 1.00 0.00 O ATOM 0 H ASP A 18 10.074 7.487 -4.496 1.00 0.00 H new ATOM 0 HA ASP A 18 7.481 8.713 -4.940 1.00 0.00 H new ATOM 0 HB2 ASP A 18 8.947 6.243 -5.951 1.00 0.00 H new ATOM 0 HB3 ASP A 18 7.263 6.532 -6.342 1.00 0.00 H new ATOM 307 N GLU A 19 7.617 6.813 -2.513 1.00 0.00 N ATOM 308 CA GLU A 19 6.988 6.011 -1.464 1.00 0.00 C ATOM 309 C GLU A 19 5.801 6.756 -0.836 1.00 0.00 C ATOM 310 O GLU A 19 5.556 7.933 -1.135 1.00 0.00 O ATOM 311 CB GLU A 19 8.042 5.679 -0.392 1.00 0.00 C ATOM 312 CG GLU A 19 9.221 4.870 -0.959 1.00 0.00 C ATOM 313 CD GLU A 19 10.403 4.691 0.001 1.00 0.00 C ATOM 314 OE1 GLU A 19 10.365 5.126 1.181 1.00 0.00 O ATOM 315 OE2 GLU A 19 11.391 4.064 -0.461 1.00 0.00 O ATOM 0 H GLU A 19 8.485 7.248 -2.201 1.00 0.00 H new ATOM 0 HA GLU A 19 6.603 5.090 -1.901 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.417 6.605 0.044 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.572 5.115 0.413 1.00 0.00 H new ATOM 0 HG2 GLU A 19 8.859 3.885 -1.253 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.578 5.362 -1.864 1.00 0.00 H new ATOM 322 N ILE A 20 5.087 6.087 0.079 1.00 0.00 N ATOM 323 CA ILE A 20 3.992 6.616 0.898 1.00 0.00 C ATOM 324 C ILE A 20 3.935 5.855 2.232 1.00 0.00 C ATOM 325 O ILE A 20 4.427 4.730 2.319 1.00 0.00 O ATOM 326 CB ILE A 20 2.636 6.476 0.164 1.00 0.00 C ATOM 327 CG1 ILE A 20 2.476 5.096 -0.520 1.00 0.00 C ATOM 328 CG2 ILE A 20 2.468 7.610 -0.849 1.00 0.00 C ATOM 329 CD1 ILE A 20 1.068 4.842 -1.059 1.00 0.00 C ATOM 0 H ILE A 20 5.271 5.104 0.278 1.00 0.00 H new ATOM 0 HA ILE A 20 4.178 7.674 1.082 1.00 0.00 H new ATOM 0 HB ILE A 20 1.848 6.547 0.913 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.190 5.021 -1.341 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.729 4.313 0.195 1.00 0.00 H new ATOM 0 HG21 ILE A 20 1.511 7.503 -1.360 1.00 0.00 H new ATOM 0 HG22 ILE A 20 2.497 8.568 -0.330 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.276 7.568 -1.579 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.029 3.857 -1.525 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.351 4.884 -0.239 1.00 0.00 H new ATOM 0 HD13 ILE A 20 0.819 5.603 -1.798 1.00 0.00 H new ATOM 341 N SER A 21 3.368 6.463 3.279 1.00 0.00 N ATOM 342 CA SER A 21 3.380 5.956 4.648 1.00 0.00 C ATOM 343 C SER A 21 1.961 5.657 5.112 1.00 0.00 C ATOM 344 O SER A 21 1.012 6.276 4.640 1.00 0.00 O ATOM 345 CB SER A 21 4.057 6.977 5.562 1.00 0.00 C ATOM 346 OG SER A 21 3.526 8.275 5.390 1.00 0.00 O ATOM 0 H SER A 21 2.873 7.350 3.190 1.00 0.00 H new ATOM 0 HA SER A 21 3.945 5.025 4.688 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.936 6.670 6.601 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.128 6.993 5.357 1.00 0.00 H new ATOM 0 HG SER A 21 3.983 8.898 5.993 1.00 0.00 H new ATOM 352 N PHE A 22 1.816 4.713 6.042 1.00 0.00 N ATOM 353 CA PHE A 22 0.510 4.118 6.342 1.00 0.00 C ATOM 354 C PHE A 22 0.474 3.538 7.748 1.00 0.00 C ATOM 355 O PHE A 22 1.505 3.439 8.416 1.00 0.00 O ATOM 356 CB PHE A 22 0.167 3.031 5.308 1.00 0.00 C ATOM 357 CG PHE A 22 1.170 1.902 5.201 1.00 0.00 C ATOM 358 CD1 PHE A 22 2.264 2.036 4.327 1.00 0.00 C ATOM 359 CD2 PHE A 22 1.004 0.710 5.929 1.00 0.00 C ATOM 360 CE1 PHE A 22 3.186 0.992 4.191 1.00 0.00 C ATOM 361 CE2 PHE A 22 1.929 -0.339 5.779 1.00 0.00 C ATOM 362 CZ PHE A 22 3.027 -0.201 4.914 1.00 0.00 C ATOM 0 H PHE A 22 2.585 4.343 6.601 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.238 4.909 6.287 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.806 2.608 5.558 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.068 3.501 4.330 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.393 2.946 3.760 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.167 0.600 6.603 1.00 0.00 H new ATOM 0 HE1 PHE A 22 4.028 1.105 3.524 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.794 -1.256 6.333 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.741 -1.004 4.806 1.00 0.00 H new ATOM 372 N LEU A 23 -0.712 3.136 8.211 1.00 0.00 N ATOM 373 CA LEU A 23 -0.910 2.594 9.554 1.00 0.00 C ATOM 374 C LEU A 23 -1.630 1.245 9.453 1.00 0.00 C ATOM 375 O LEU A 23 -2.206 0.915 8.413 1.00 0.00 O ATOM 376 CB LEU A 23 -1.650 3.638 10.404 1.00 0.00 C ATOM 377 CG LEU A 23 -0.760 4.857 10.738 1.00 0.00 C ATOM 378 CD1 LEU A 23 -1.464 6.166 10.368 1.00 0.00 C ATOM 379 CD2 LEU A 23 -0.374 4.855 12.216 1.00 0.00 C ATOM 0 H LEU A 23 -1.568 3.179 7.658 1.00 0.00 H new ATOM 0 HA LEU A 23 0.038 2.396 10.055 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.539 3.975 9.870 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -1.991 3.175 11.330 1.00 0.00 H new ATOM 0 HG LEU A 23 0.151 4.782 10.144 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -0.817 7.009 10.613 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -1.681 6.173 9.300 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.396 6.249 10.928 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.252 5.721 12.430 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -1.275 4.899 12.827 1.00 0.00 H new ATOM 0 HD23 LEU A 23 0.177 3.943 12.447 1.00 0.00 H new ATOM 391 N LYS A 24 -1.609 0.438 10.524 1.00 0.00 N ATOM 392 CA LYS A 24 -2.328 -0.839 10.551 1.00 0.00 C ATOM 393 C LYS A 24 -3.810 -0.565 10.304 1.00 0.00 C ATOM 394 O LYS A 24 -4.309 0.464 10.759 1.00 0.00 O ATOM 395 CB LYS A 24 -2.090 -1.546 11.898 1.00 0.00 C ATOM 396 CG LYS A 24 -2.849 -2.874 12.036 1.00 0.00 C ATOM 397 CD LYS A 24 -2.512 -3.602 13.344 1.00 0.00 C ATOM 398 CE LYS A 24 -3.232 -4.958 13.359 1.00 0.00 C ATOM 399 NZ LYS A 24 -3.503 -5.476 14.718 1.00 0.00 N ATOM 0 H LYS A 24 -1.101 0.650 11.383 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.962 -1.505 9.769 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.023 -1.733 12.018 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.390 -0.880 12.707 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -3.921 -2.683 11.994 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.607 -3.518 11.191 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.435 -3.746 13.428 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.821 -3.002 14.200 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -4.176 -4.864 12.822 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -2.628 -5.685 12.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.990 -6.392 14.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -2.605 -5.598 15.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.105 -4.802 15.233 1.00 0.00 H new ATOM 413 N GLY A 25 -4.506 -1.460 9.602 1.00 0.00 N ATOM 414 CA GLY A 25 -5.944 -1.342 9.383 1.00 0.00 C ATOM 415 C GLY A 25 -6.316 -0.422 8.221 1.00 0.00 C ATOM 416 O GLY A 25 -7.483 -0.387 7.821 1.00 0.00 O ATOM 0 H GLY A 25 -4.088 -2.285 9.171 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.356 -2.333 9.196 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.412 -0.969 10.294 1.00 0.00 H new ATOM 420 N ASP A 26 -5.351 0.298 7.643 1.00 0.00 N ATOM 421 CA ASP A 26 -5.580 1.004 6.390 1.00 0.00 C ATOM 422 C ASP A 26 -5.747 0.008 5.247 1.00 0.00 C ATOM 423 O ASP A 26 -5.520 -1.199 5.373 1.00 0.00 O ATOM 424 CB ASP A 26 -4.456 2.011 6.098 1.00 0.00 C ATOM 425 CG ASP A 26 -4.633 3.278 6.920 1.00 0.00 C ATOM 426 OD1 ASP A 26 -5.713 3.911 6.840 1.00 0.00 O ATOM 427 OD2 ASP A 26 -3.700 3.642 7.669 1.00 0.00 O ATOM 0 H ASP A 26 -4.411 0.404 8.024 1.00 0.00 H new ATOM 0 HA ASP A 26 -6.503 1.576 6.484 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.490 1.559 6.323 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.452 2.259 5.037 1.00 0.00 H new ATOM 432 N MET A 27 -6.153 0.540 4.105 1.00 0.00 N ATOM 433 CA MET A 27 -6.411 -0.197 2.891 1.00 0.00 C ATOM 434 C MET A 27 -5.739 0.502 1.742 1.00 0.00 C ATOM 435 O MET A 27 -5.431 1.700 1.788 1.00 0.00 O ATOM 436 CB MET A 27 -7.905 -0.210 2.608 1.00 0.00 C ATOM 437 CG MET A 27 -8.599 -1.386 3.274 1.00 0.00 C ATOM 438 SD MET A 27 -8.422 -3.037 2.557 1.00 0.00 S ATOM 439 CE MET A 27 -8.728 -2.778 0.793 1.00 0.00 C ATOM 0 H MET A 27 -6.317 1.541 4.001 1.00 0.00 H new ATOM 0 HA MET A 27 -6.036 -1.214 3.006 1.00 0.00 H new ATOM 0 HB2 MET A 27 -8.349 0.721 2.961 1.00 0.00 H new ATOM 0 HB3 MET A 27 -8.070 -0.254 1.531 1.00 0.00 H new ATOM 0 HG2 MET A 27 -8.245 -1.436 4.304 1.00 0.00 H new ATOM 0 HG3 MET A 27 -9.664 -1.158 3.314 1.00 0.00 H new ATOM 0 HE1 MET A 27 -9.012 -3.723 0.330 1.00 0.00 H new ATOM 0 HE2 MET A 27 -9.534 -2.055 0.666 1.00 0.00 H new ATOM 0 HE3 MET A 27 -7.823 -2.399 0.318 1.00 0.00 H new ATOM 449 N PHE A 28 -5.616 -0.268 0.675 1.00 0.00 N ATOM 450 CA PHE A 28 -5.041 0.170 -0.574 1.00 0.00 C ATOM 451 C PHE A 28 -5.895 -0.356 -1.719 1.00 0.00 C ATOM 452 O PHE A 28 -6.961 -0.939 -1.490 1.00 0.00 O ATOM 453 CB PHE A 28 -3.582 -0.289 -0.642 1.00 0.00 C ATOM 454 CG PHE A 28 -2.676 0.326 0.404 1.00 0.00 C ATOM 455 CD1 PHE A 28 -2.554 -0.258 1.676 1.00 0.00 C ATOM 456 CD2 PHE A 28 -1.901 1.451 0.080 1.00 0.00 C ATOM 457 CE1 PHE A 28 -1.560 0.188 2.567 1.00 0.00 C ATOM 458 CE2 PHE A 28 -0.918 1.906 0.970 1.00 0.00 C ATOM 459 CZ PHE A 28 -0.722 1.251 2.194 1.00 0.00 C ATOM 0 H PHE A 28 -5.923 -1.241 0.658 1.00 0.00 H new ATOM 0 HA PHE A 28 -5.034 1.257 -0.653 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.551 -1.374 -0.537 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -3.187 -0.053 -1.630 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.225 -1.051 1.971 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -2.062 1.966 -0.855 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.443 -0.284 3.531 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.311 2.762 0.713 1.00 0.00 H new ATOM 0 HZ PHE A 28 0.075 1.565 2.851 1.00 0.00 H new ATOM 469 N ILE A 29 -5.464 -0.108 -2.950 1.00 0.00 N ATOM 470 CA ILE A 29 -6.005 -0.683 -4.173 1.00 0.00 C ATOM 471 C ILE A 29 -4.833 -0.911 -5.122 1.00 0.00 C ATOM 472 O ILE A 29 -3.881 -0.129 -5.084 1.00 0.00 O ATOM 473 CB ILE A 29 -7.042 0.264 -4.808 1.00 0.00 C ATOM 474 CG1 ILE A 29 -6.396 1.540 -5.384 1.00 0.00 C ATOM 475 CG2 ILE A 29 -8.166 0.636 -3.830 1.00 0.00 C ATOM 476 CD1 ILE A 29 -7.455 2.466 -5.950 1.00 0.00 C ATOM 0 H ILE A 29 -4.690 0.531 -3.130 1.00 0.00 H new ATOM 0 HA ILE A 29 -6.515 -1.622 -3.961 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.483 -0.293 -5.635 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.835 2.054 -4.604 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.684 1.273 -6.165 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.871 1.304 -4.324 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -8.685 -0.268 -3.511 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -7.741 1.136 -2.960 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.979 3.361 -6.352 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.997 1.955 -6.746 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.151 2.749 -5.160 1.00 0.00 H new ATOM 488 N VAL A 30 -4.906 -1.912 -5.999 1.00 0.00 N ATOM 489 CA VAL A 30 -3.870 -2.122 -6.999 1.00 0.00 C ATOM 490 C VAL A 30 -4.043 -1.086 -8.104 1.00 0.00 C ATOM 491 O VAL A 30 -5.152 -0.898 -8.624 1.00 0.00 O ATOM 492 CB VAL A 30 -3.895 -3.587 -7.500 1.00 0.00 C ATOM 493 CG1 VAL A 30 -3.055 -3.858 -8.756 1.00 0.00 C ATOM 494 CG2 VAL A 30 -3.400 -4.490 -6.375 1.00 0.00 C ATOM 0 H VAL A 30 -5.671 -2.586 -6.034 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.877 -1.978 -6.573 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.927 -3.793 -7.783 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.137 -4.910 -9.028 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -3.420 -3.241 -9.578 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -2.012 -3.615 -8.555 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.411 -5.527 -6.710 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.383 -4.207 -6.102 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.052 -4.382 -5.508 1.00 0.00 H new ATOM 504 N HIS A 31 -2.947 -0.425 -8.473 1.00 0.00 N ATOM 505 CA HIS A 31 -2.862 0.448 -9.636 1.00 0.00 C ATOM 506 C HIS A 31 -1.784 -0.069 -10.587 1.00 0.00 C ATOM 507 O HIS A 31 -2.030 -0.140 -11.795 1.00 0.00 O ATOM 508 CB HIS A 31 -2.589 1.897 -9.202 1.00 0.00 C ATOM 509 CG HIS A 31 -3.816 2.770 -9.159 1.00 0.00 C ATOM 510 ND1 HIS A 31 -4.653 3.052 -10.220 1.00 0.00 N ATOM 511 CD2 HIS A 31 -4.224 3.534 -8.100 1.00 0.00 C ATOM 512 CE1 HIS A 31 -5.563 3.947 -9.802 1.00 0.00 C ATOM 513 NE2 HIS A 31 -5.314 4.297 -8.531 1.00 0.00 N ATOM 0 H HIS A 31 -2.071 -0.486 -7.955 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.815 0.442 -10.165 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.128 1.888 -8.214 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.866 2.340 -9.887 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.785 3.546 -7.113 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.376 4.329 -10.401 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -5.824 4.989 -7.982 1.00 0.00 H new ATOM 521 N ASN A 32 -0.613 -0.462 -10.076 1.00 0.00 N ATOM 522 CA ASN A 32 0.424 -1.107 -10.875 1.00 0.00 C ATOM 523 C ASN A 32 1.141 -2.164 -10.058 1.00 0.00 C ATOM 524 O ASN A 32 1.053 -2.205 -8.831 1.00 0.00 O ATOM 525 CB ASN A 32 1.461 -0.098 -11.385 1.00 0.00 C ATOM 526 CG ASN A 32 2.001 -0.476 -12.754 1.00 0.00 C ATOM 527 OD1 ASN A 32 1.274 -0.370 -13.743 1.00 0.00 O ATOM 528 ND2 ASN A 32 3.240 -0.923 -12.824 1.00 0.00 N ATOM 0 H ASN A 32 -0.361 -0.340 -9.095 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.073 -1.564 -11.731 1.00 0.00 H new ATOM 0 HB2 ASN A 32 1.008 0.892 -11.435 1.00 0.00 H new ATOM 0 HB3 ASN A 32 2.286 -0.036 -10.675 1.00 0.00 H new ATOM 0 HD21 ASN A 32 3.633 -1.198 -13.724 1.00 0.00 H new ATOM 0 HD22 ASN A 32 3.805 -0.994 -11.978 1.00 0.00 H new ATOM 535 N GLU A 33 1.897 -2.977 -10.769 1.00 0.00 N ATOM 536 CA GLU A 33 2.584 -4.173 -10.296 1.00 0.00 C ATOM 537 C GLU A 33 3.935 -4.182 -11.001 1.00 0.00 C ATOM 538 O GLU A 33 3.995 -4.076 -12.232 1.00 0.00 O ATOM 539 CB GLU A 33 1.759 -5.442 -10.594 1.00 0.00 C ATOM 540 CG GLU A 33 0.536 -5.539 -9.672 1.00 0.00 C ATOM 541 CD GLU A 33 -0.515 -6.539 -10.167 1.00 0.00 C ATOM 542 OE1 GLU A 33 -1.337 -6.154 -11.035 1.00 0.00 O ATOM 543 OE2 GLU A 33 -0.601 -7.670 -9.637 1.00 0.00 O ATOM 0 H GLU A 33 2.062 -2.812 -11.762 1.00 0.00 H new ATOM 0 HA GLU A 33 2.716 -4.164 -9.214 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.433 -5.431 -11.634 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.385 -6.325 -10.465 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.864 -5.830 -8.674 1.00 0.00 H new ATOM 0 HG3 GLU A 33 0.077 -4.554 -9.582 1.00 0.00 H new ATOM 550 N LEU A 34 5.003 -4.166 -10.205 1.00 0.00 N ATOM 551 CA LEU A 34 6.391 -4.069 -10.653 1.00 0.00 C ATOM 552 C LEU A 34 7.068 -5.427 -10.437 1.00 0.00 C ATOM 553 O LEU A 34 6.386 -6.434 -10.239 1.00 0.00 O ATOM 554 CB LEU A 34 7.097 -2.915 -9.919 1.00 0.00 C ATOM 555 CG LEU A 34 6.380 -1.558 -10.098 1.00 0.00 C ATOM 556 CD1 LEU A 34 6.182 -0.855 -8.756 1.00 0.00 C ATOM 557 CD2 LEU A 34 7.154 -0.642 -11.042 1.00 0.00 C ATOM 0 H LEU A 34 4.922 -4.223 -9.190 1.00 0.00 H new ATOM 0 HA LEU A 34 6.448 -3.836 -11.716 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.157 -3.150 -8.856 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.120 -2.830 -10.285 1.00 0.00 H new ATOM 0 HG LEU A 34 5.404 -1.769 -10.534 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.675 0.097 -8.915 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.577 -1.483 -8.102 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.152 -0.676 -8.292 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.623 0.304 -11.147 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.148 -0.457 -10.636 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.244 -1.118 -12.019 1.00 0.00 H new ATOM 569 N GLU A 35 8.398 -5.483 -10.488 1.00 0.00 N ATOM 570 CA GLU A 35 9.193 -6.705 -10.421 1.00 0.00 C ATOM 571 C GLU A 35 10.353 -6.478 -9.451 1.00 0.00 C ATOM 572 O GLU A 35 11.522 -6.419 -9.858 1.00 0.00 O ATOM 573 CB GLU A 35 9.677 -7.041 -11.837 1.00 0.00 C ATOM 574 CG GLU A 35 8.615 -7.761 -12.677 1.00 0.00 C ATOM 575 CD GLU A 35 8.600 -9.275 -12.426 1.00 0.00 C ATOM 576 OE1 GLU A 35 8.979 -9.730 -11.327 1.00 0.00 O ATOM 577 OE2 GLU A 35 8.319 -10.052 -13.368 1.00 0.00 O ATOM 0 H GLU A 35 8.972 -4.645 -10.581 1.00 0.00 H new ATOM 0 HA GLU A 35 8.610 -7.549 -10.052 1.00 0.00 H new ATOM 0 HB2 GLU A 35 9.970 -6.121 -12.343 1.00 0.00 H new ATOM 0 HB3 GLU A 35 10.567 -7.667 -11.772 1.00 0.00 H new ATOM 0 HG2 GLU A 35 7.633 -7.348 -12.448 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.802 -7.572 -13.734 1.00 0.00 H new ATOM 584 N ASP A 36 10.033 -6.310 -8.168 1.00 0.00 N ATOM 585 CA ASP A 36 11.014 -6.134 -7.086 1.00 0.00 C ATOM 586 C ASP A 36 10.440 -6.492 -5.694 1.00 0.00 C ATOM 587 O ASP A 36 11.088 -6.242 -4.681 1.00 0.00 O ATOM 588 CB ASP A 36 11.506 -4.673 -7.147 1.00 0.00 C ATOM 589 CG ASP A 36 12.976 -4.466 -6.767 1.00 0.00 C ATOM 590 OD1 ASP A 36 13.424 -4.764 -5.641 1.00 0.00 O ATOM 591 OD2 ASP A 36 13.713 -3.845 -7.573 1.00 0.00 O ATOM 0 H ASP A 36 9.067 -6.291 -7.841 1.00 0.00 H new ATOM 0 HA ASP A 36 11.846 -6.824 -7.230 1.00 0.00 H new ATOM 0 HB2 ASP A 36 11.352 -4.296 -8.158 1.00 0.00 H new ATOM 0 HB3 ASP A 36 10.887 -4.069 -6.483 1.00 0.00 H new ATOM 596 N GLY A 37 9.215 -7.030 -5.607 1.00 0.00 N ATOM 597 CA GLY A 37 8.411 -7.158 -4.378 1.00 0.00 C ATOM 598 C GLY A 37 7.632 -5.879 -4.037 1.00 0.00 C ATOM 599 O GLY A 37 7.166 -5.698 -2.908 1.00 0.00 O ATOM 0 H GLY A 37 8.735 -7.405 -6.425 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.710 -7.985 -4.493 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.067 -7.410 -3.545 1.00 0.00 H new ATOM 603 N TRP A 38 7.518 -4.976 -5.013 1.00 0.00 N ATOM 604 CA TRP A 38 6.993 -3.630 -4.885 1.00 0.00 C ATOM 605 C TRP A 38 5.818 -3.440 -5.839 1.00 0.00 C ATOM 606 O TRP A 38 5.809 -4.011 -6.936 1.00 0.00 O ATOM 607 CB TRP A 38 8.130 -2.636 -5.163 1.00 0.00 C ATOM 608 CG TRP A 38 9.061 -2.469 -4.001 1.00 0.00 C ATOM 609 CD1 TRP A 38 10.214 -3.134 -3.760 1.00 0.00 C ATOM 610 CD2 TRP A 38 8.867 -1.609 -2.847 1.00 0.00 C ATOM 611 NE1 TRP A 38 10.738 -2.735 -2.547 1.00 0.00 N ATOM 612 CE2 TRP A 38 9.928 -1.814 -1.922 1.00 0.00 C ATOM 613 CE3 TRP A 38 7.882 -0.668 -2.508 1.00 0.00 C ATOM 614 CZ2 TRP A 38 9.968 -1.159 -0.683 1.00 0.00 C ATOM 615 CZ3 TRP A 38 7.887 -0.018 -1.266 1.00 0.00 C ATOM 616 CH2 TRP A 38 8.917 -0.284 -0.349 1.00 0.00 C ATOM 0 H TRP A 38 7.809 -5.185 -5.968 1.00 0.00 H new ATOM 0 HA TRP A 38 6.619 -3.454 -3.877 1.00 0.00 H new ATOM 0 HB2 TRP A 38 8.697 -2.975 -6.030 1.00 0.00 H new ATOM 0 HB3 TRP A 38 7.703 -1.667 -5.421 1.00 0.00 H new ATOM 0 HD1 TRP A 38 10.658 -3.867 -4.418 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.617 -3.080 -2.161 1.00 0.00 H new ATOM 0 HE3 TRP A 38 7.103 -0.440 -3.220 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.788 -1.322 0.001 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 7.104 0.683 -1.016 1.00 0.00 H new ATOM 0 HH2 TRP A 38 8.903 0.188 0.622 1.00 0.00 H new ATOM 627 N MET A 39 4.821 -2.648 -5.432 1.00 0.00 N ATOM 628 CA MET A 39 3.604 -2.401 -6.209 1.00 0.00 C ATOM 629 C MET A 39 3.140 -0.949 -5.998 1.00 0.00 C ATOM 630 O MET A 39 3.285 -0.417 -4.896 1.00 0.00 O ATOM 631 CB MET A 39 2.483 -3.370 -5.787 1.00 0.00 C ATOM 632 CG MET A 39 2.826 -4.857 -5.573 1.00 0.00 C ATOM 633 SD MET A 39 2.258 -5.500 -3.977 1.00 0.00 S ATOM 634 CE MET A 39 3.443 -4.702 -2.882 1.00 0.00 C ATOM 0 H MET A 39 4.838 -2.153 -4.540 1.00 0.00 H new ATOM 0 HA MET A 39 3.826 -2.565 -7.264 1.00 0.00 H new ATOM 0 HB2 MET A 39 2.054 -2.994 -4.858 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.700 -3.318 -6.544 1.00 0.00 H new ATOM 0 HG2 MET A 39 2.378 -5.445 -6.374 1.00 0.00 H new ATOM 0 HG3 MET A 39 3.906 -4.988 -5.646 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.040 -4.673 -1.870 1.00 0.00 H new ATOM 0 HE2 MET A 39 4.377 -5.264 -2.885 1.00 0.00 H new ATOM 0 HE3 MET A 39 3.630 -3.685 -3.228 1.00 0.00 H new ATOM 644 N TRP A 40 2.575 -0.301 -7.029 1.00 0.00 N ATOM 645 CA TRP A 40 1.983 1.040 -6.929 1.00 0.00 C ATOM 646 C TRP A 40 0.490 0.987 -6.605 1.00 0.00 C ATOM 647 O TRP A 40 -0.266 0.240 -7.238 1.00 0.00 O ATOM 648 CB TRP A 40 2.145 1.800 -8.244 1.00 0.00 C ATOM 649 CG TRP A 40 1.920 3.280 -8.142 1.00 0.00 C ATOM 650 CD1 TRP A 40 0.736 3.931 -8.042 1.00 0.00 C ATOM 651 CD2 TRP A 40 2.934 4.318 -8.172 1.00 0.00 C ATOM 652 NE1 TRP A 40 0.950 5.297 -8.006 1.00 0.00 N ATOM 653 CE2 TRP A 40 2.299 5.592 -8.093 1.00 0.00 C ATOM 654 CE3 TRP A 40 4.333 4.281 -8.300 1.00 0.00 C ATOM 655 CZ2 TRP A 40 3.039 6.782 -8.132 1.00 0.00 C ATOM 656 CZ3 TRP A 40 5.086 5.468 -8.344 1.00 0.00 C ATOM 657 CH2 TRP A 40 4.439 6.714 -8.264 1.00 0.00 C ATOM 0 H TRP A 40 2.516 -0.699 -7.966 1.00 0.00 H new ATOM 0 HA TRP A 40 2.510 1.547 -6.121 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.150 1.624 -8.629 1.00 0.00 H new ATOM 0 HB3 TRP A 40 1.448 1.389 -8.974 1.00 0.00 H new ATOM 0 HD1 TRP A 40 -0.232 3.454 -7.997 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.211 5.995 -7.926 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.837 3.328 -8.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 2.542 7.738 -8.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 6.161 5.423 -8.439 1.00 0.00 H new ATOM 0 HH2 TRP A 40 5.019 7.624 -8.304 1.00 0.00 H new ATOM 668 N VAL A 41 0.041 1.850 -5.694 1.00 0.00 N ATOM 669 CA VAL A 41 -1.293 1.821 -5.105 1.00 0.00 C ATOM 670 C VAL A 41 -1.796 3.248 -4.802 1.00 0.00 C ATOM 671 O VAL A 41 -1.140 4.243 -5.115 1.00 0.00 O ATOM 672 CB VAL A 41 -1.226 0.939 -3.834 1.00 0.00 C ATOM 673 CG1 VAL A 41 -0.862 -0.529 -4.102 1.00 0.00 C ATOM 674 CG2 VAL A 41 -0.234 1.495 -2.805 1.00 0.00 C ATOM 0 H VAL A 41 0.616 2.612 -5.336 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.013 1.394 -5.803 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.243 0.968 -3.442 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.837 -1.076 -3.159 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.608 -0.975 -4.760 1.00 0.00 H new ATOM 0 HG13 VAL A 41 0.118 -0.580 -4.577 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -0.217 0.847 -1.929 1.00 0.00 H new ATOM 0 HG22 VAL A 41 0.762 1.536 -3.245 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -0.541 2.498 -2.509 1.00 0.00 H new ATOM 684 N THR A 42 -2.969 3.359 -4.174 1.00 0.00 N ATOM 685 CA THR A 42 -3.393 4.537 -3.422 1.00 0.00 C ATOM 686 C THR A 42 -3.714 4.057 -2.007 1.00 0.00 C ATOM 687 O THR A 42 -4.388 3.035 -1.854 1.00 0.00 O ATOM 688 CB THR A 42 -4.617 5.200 -4.078 1.00 0.00 C ATOM 689 OG1 THR A 42 -4.400 5.430 -5.455 1.00 0.00 O ATOM 690 CG2 THR A 42 -4.972 6.536 -3.421 1.00 0.00 C ATOM 0 H THR A 42 -3.665 2.613 -4.176 1.00 0.00 H new ATOM 0 HA THR A 42 -2.609 5.294 -3.405 1.00 0.00 H new ATOM 0 HB THR A 42 -5.444 4.503 -3.941 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.194 5.850 -5.846 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.842 6.966 -3.918 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.199 6.374 -2.367 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.128 7.221 -3.510 1.00 0.00 H new ATOM 698 N ASN A 43 -3.215 4.756 -0.989 1.00 0.00 N ATOM 699 CA ASN A 43 -3.489 4.541 0.423 1.00 0.00 C ATOM 700 C ASN A 43 -4.771 5.272 0.786 1.00 0.00 C ATOM 701 O ASN A 43 -4.799 6.499 0.905 1.00 0.00 O ATOM 702 CB ASN A 43 -2.336 5.093 1.265 1.00 0.00 C ATOM 703 CG ASN A 43 -2.414 4.820 2.769 1.00 0.00 C ATOM 704 OD1 ASN A 43 -1.519 5.171 3.509 1.00 0.00 O ATOM 705 ND2 ASN A 43 -3.447 4.209 3.323 1.00 0.00 N ATOM 0 H ASN A 43 -2.571 5.532 -1.141 1.00 0.00 H new ATOM 0 HA ASN A 43 -3.595 3.474 0.619 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.403 4.674 0.887 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.285 6.171 1.114 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.466 4.052 4.331 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.225 3.895 2.743 1.00 0.00 H new ATOM 712 N LEU A 44 -5.841 4.518 1.021 1.00 0.00 N ATOM 713 CA LEU A 44 -7.161 5.096 1.268 1.00 0.00 C ATOM 714 C LEU A 44 -7.303 5.684 2.680 1.00 0.00 C ATOM 715 O LEU A 44 -8.420 5.874 3.158 1.00 0.00 O ATOM 716 CB LEU A 44 -8.262 4.071 0.968 1.00 0.00 C ATOM 717 CG LEU A 44 -8.221 3.432 -0.439 1.00 0.00 C ATOM 718 CD1 LEU A 44 -9.605 2.864 -0.761 1.00 0.00 C ATOM 719 CD2 LEU A 44 -7.821 4.376 -1.582 1.00 0.00 C ATOM 0 H LEU A 44 -5.820 3.499 1.046 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.275 5.936 0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -8.203 3.275 1.710 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -9.229 4.556 1.098 1.00 0.00 H new ATOM 0 HG LEU A 44 -7.443 2.670 -0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.590 2.410 -1.752 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.870 2.110 -0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.342 3.667 -0.741 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -7.824 3.828 -2.524 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -8.532 5.200 -1.639 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.823 4.771 -1.395 1.00 0.00 H new ATOM 731 N ARG A 45 -6.194 5.932 3.388 1.00 0.00 N ATOM 732 CA ARG A 45 -6.198 6.792 4.556 1.00 0.00 C ATOM 733 C ARG A 45 -6.499 8.230 4.155 1.00 0.00 C ATOM 734 O ARG A 45 -7.109 8.936 4.955 1.00 0.00 O ATOM 735 CB ARG A 45 -4.870 6.691 5.327 1.00 0.00 C ATOM 736 CG ARG A 45 -3.667 7.462 4.760 1.00 0.00 C ATOM 737 CD ARG A 45 -2.404 7.240 5.599 1.00 0.00 C ATOM 738 NE ARG A 45 -2.390 8.097 6.803 1.00 0.00 N ATOM 739 CZ ARG A 45 -1.552 9.123 7.025 1.00 0.00 C ATOM 740 NH1 ARG A 45 -0.720 9.572 6.092 1.00 0.00 N ATOM 741 NH2 ARG A 45 -1.527 9.701 8.218 1.00 0.00 N ATOM 0 H ARG A 45 -5.280 5.541 3.162 1.00 0.00 H new ATOM 0 HA ARG A 45 -6.988 6.454 5.227 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -5.044 7.038 6.346 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -4.596 5.638 5.391 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -3.482 7.145 3.734 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -3.900 8.526 4.727 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -2.344 6.193 5.897 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -1.523 7.450 4.993 1.00 0.00 H new ATOM 0 HE ARG A 45 -3.077 7.891 7.529 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -0.703 9.135 5.170 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -0.098 10.354 6.297 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -2.142 9.366 8.960 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -0.893 10.481 8.394 1.00 0.00 H new ATOM 755 N THR A 46 -6.033 8.682 2.984 1.00 0.00 N ATOM 756 CA THR A 46 -6.075 10.095 2.635 1.00 0.00 C ATOM 757 C THR A 46 -5.732 10.361 1.162 1.00 0.00 C ATOM 758 O THR A 46 -5.462 11.515 0.843 1.00 0.00 O ATOM 759 CB THR A 46 -5.182 10.898 3.615 1.00 0.00 C ATOM 760 OG1 THR A 46 -5.578 12.258 3.703 1.00 0.00 O ATOM 761 CG2 THR A 46 -3.696 10.781 3.297 1.00 0.00 C ATOM 0 H THR A 46 -5.624 8.084 2.266 1.00 0.00 H new ATOM 0 HA THR A 46 -7.103 10.441 2.743 1.00 0.00 H new ATOM 0 HB THR A 46 -5.333 10.441 4.593 1.00 0.00 H new ATOM 0 HG1 THR A 46 -5.683 12.627 2.801 1.00 0.00 H new ATOM 0 HG21 THR A 46 -3.123 11.365 4.017 1.00 0.00 H new ATOM 0 HG22 THR A 46 -3.393 9.736 3.354 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.508 11.159 2.292 1.00 0.00 H new ATOM 769 N ASP A 47 -5.755 9.357 0.272 1.00 0.00 N ATOM 770 CA ASP A 47 -5.495 9.498 -1.174 1.00 0.00 C ATOM 771 C ASP A 47 -4.011 9.680 -1.508 1.00 0.00 C ATOM 772 O ASP A 47 -3.660 10.108 -2.605 1.00 0.00 O ATOM 773 CB ASP A 47 -6.351 10.630 -1.777 1.00 0.00 C ATOM 774 CG ASP A 47 -6.417 10.632 -3.293 1.00 0.00 C ATOM 775 OD1 ASP A 47 -6.791 9.584 -3.865 1.00 0.00 O ATOM 776 OD2 ASP A 47 -6.277 11.737 -3.870 1.00 0.00 O ATOM 0 H ASP A 47 -5.961 8.396 0.544 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.790 8.556 -1.635 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.364 10.552 -1.382 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.952 11.587 -1.442 1.00 0.00 H new ATOM 781 N GLU A 48 -3.122 9.326 -0.579 1.00 0.00 N ATOM 782 CA GLU A 48 -1.686 9.263 -0.836 1.00 0.00 C ATOM 783 C GLU A 48 -1.405 8.179 -1.879 1.00 0.00 C ATOM 784 O GLU A 48 -1.936 7.073 -1.784 1.00 0.00 O ATOM 785 CB GLU A 48 -0.952 8.987 0.483 1.00 0.00 C ATOM 786 CG GLU A 48 -0.844 10.290 1.276 1.00 0.00 C ATOM 787 CD GLU A 48 -0.414 10.092 2.726 1.00 0.00 C ATOM 788 OE1 GLU A 48 -0.980 9.219 3.416 1.00 0.00 O ATOM 789 OE2 GLU A 48 0.442 10.885 3.183 1.00 0.00 O ATOM 0 H GLU A 48 -3.380 9.074 0.375 1.00 0.00 H new ATOM 0 HA GLU A 48 -1.325 10.212 -1.233 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -1.490 8.237 1.063 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.041 8.584 0.284 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -0.130 10.948 0.781 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -1.809 10.797 1.258 1.00 0.00 H new ATOM 796 N GLN A 49 -0.572 8.475 -2.877 1.00 0.00 N ATOM 797 CA GLN A 49 -0.308 7.596 -4.014 1.00 0.00 C ATOM 798 C GLN A 49 1.190 7.359 -4.111 1.00 0.00 C ATOM 799 O GLN A 49 1.976 8.283 -3.882 1.00 0.00 O ATOM 800 CB GLN A 49 -0.786 8.271 -5.305 1.00 0.00 C ATOM 801 CG GLN A 49 -2.309 8.443 -5.380 1.00 0.00 C ATOM 802 CD GLN A 49 -2.751 9.446 -6.444 1.00 0.00 C ATOM 803 OE1 GLN A 49 -2.015 10.353 -6.827 1.00 0.00 O ATOM 804 NE2 GLN A 49 -3.943 9.284 -6.990 1.00 0.00 N ATOM 0 H GLN A 49 -0.052 9.351 -2.917 1.00 0.00 H new ATOM 0 HA GLN A 49 -0.834 6.651 -3.878 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -0.313 9.250 -5.390 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -0.453 7.681 -6.159 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -2.767 7.476 -5.589 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.680 8.768 -4.408 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.552 8.531 -6.671 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -4.254 9.912 -7.731 1.00 0.00 H new ATOM 813 N GLY A 50 1.586 6.145 -4.478 1.00 0.00 N ATOM 814 CA GLY A 50 2.979 5.751 -4.472 1.00 0.00 C ATOM 815 C GLY A 50 3.118 4.268 -4.182 1.00 0.00 C ATOM 816 O GLY A 50 2.186 3.480 -4.376 1.00 0.00 O ATOM 0 H GLY A 50 0.947 5.412 -4.786 1.00 0.00 H new ATOM 0 HA2 GLY A 50 3.431 5.981 -5.437 1.00 0.00 H new ATOM 0 HA3 GLY A 50 3.521 6.325 -3.721 1.00 0.00 H new ATOM 820 N LEU A 51 4.323 3.893 -3.767 1.00 0.00 N ATOM 821 CA LEU A 51 4.786 2.514 -3.718 1.00 0.00 C ATOM 822 C LEU A 51 4.599 1.886 -2.339 1.00 0.00 C ATOM 823 O LEU A 51 4.768 2.559 -1.317 1.00 0.00 O ATOM 824 CB LEU A 51 6.272 2.514 -4.114 1.00 0.00 C ATOM 825 CG LEU A 51 6.468 2.820 -5.609 1.00 0.00 C ATOM 826 CD1 LEU A 51 7.915 3.213 -5.902 1.00 0.00 C ATOM 827 CD2 LEU A 51 6.078 1.607 -6.458 1.00 0.00 C ATOM 0 H LEU A 51 5.024 4.561 -3.446 1.00 0.00 H new ATOM 0 HA LEU A 51 4.194 1.911 -4.407 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.806 3.255 -3.519 1.00 0.00 H new ATOM 0 HB3 LEU A 51 6.709 1.543 -3.882 1.00 0.00 H new ATOM 0 HG LEU A 51 5.822 3.659 -5.867 1.00 0.00 H new ATOM 0 HD11 LEU A 51 8.026 3.424 -6.966 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.174 4.102 -5.327 1.00 0.00 H new ATOM 0 HD13 LEU A 51 8.578 2.394 -5.623 1.00 0.00 H new ATOM 0 HD21 LEU A 51 6.222 1.840 -7.513 1.00 0.00 H new ATOM 0 HD22 LEU A 51 6.702 0.756 -6.185 1.00 0.00 H new ATOM 0 HD23 LEU A 51 5.031 1.360 -6.281 1.00 0.00 H new ATOM 839 N ILE A 52 4.330 0.577 -2.316 1.00 0.00 N ATOM 840 CA ILE A 52 4.307 -0.273 -1.125 1.00 0.00 C ATOM 841 C ILE A 52 5.081 -1.575 -1.393 1.00 0.00 C ATOM 842 O ILE A 52 5.197 -1.987 -2.552 1.00 0.00 O ATOM 843 CB ILE A 52 2.855 -0.575 -0.675 1.00 0.00 C ATOM 844 CG1 ILE A 52 2.050 -1.264 -1.798 1.00 0.00 C ATOM 845 CG2 ILE A 52 2.121 0.693 -0.202 1.00 0.00 C ATOM 846 CD1 ILE A 52 0.949 -2.185 -1.269 1.00 0.00 C ATOM 0 H ILE A 52 4.113 0.059 -3.167 1.00 0.00 H new ATOM 0 HA ILE A 52 4.794 0.264 -0.311 1.00 0.00 H new ATOM 0 HB ILE A 52 2.928 -1.257 0.172 1.00 0.00 H new ATOM 0 HG12 ILE A 52 1.602 -0.502 -2.436 1.00 0.00 H new ATOM 0 HG13 ILE A 52 2.731 -1.843 -2.422 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.107 0.434 0.104 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.655 1.129 0.643 1.00 0.00 H new ATOM 0 HG23 ILE A 52 2.081 1.415 -1.017 1.00 0.00 H new ATOM 0 HD11 ILE A 52 0.420 -2.639 -2.107 1.00 0.00 H new ATOM 0 HD12 ILE A 52 1.394 -2.968 -0.654 1.00 0.00 H new ATOM 0 HD13 ILE A 52 0.248 -1.606 -0.668 1.00 0.00 H new ATOM 858 N VAL A 53 5.557 -2.225 -0.330 1.00 0.00 N ATOM 859 CA VAL A 53 6.177 -3.547 -0.336 1.00 0.00 C ATOM 860 C VAL A 53 5.135 -4.553 0.147 1.00 0.00 C ATOM 861 O VAL A 53 4.305 -4.241 1.009 1.00 0.00 O ATOM 862 CB VAL A 53 7.467 -3.547 0.524 1.00 0.00 C ATOM 863 CG1 VAL A 53 7.251 -3.147 1.993 1.00 0.00 C ATOM 864 CG2 VAL A 53 8.210 -4.886 0.507 1.00 0.00 C ATOM 0 H VAL A 53 5.517 -1.821 0.606 1.00 0.00 H new ATOM 0 HA VAL A 53 6.493 -3.830 -1.340 1.00 0.00 H new ATOM 0 HB VAL A 53 8.074 -2.782 0.039 1.00 0.00 H new ATOM 0 HG11 VAL A 53 8.204 -3.174 2.521 1.00 0.00 H new ATOM 0 HG12 VAL A 53 6.839 -2.139 2.039 1.00 0.00 H new ATOM 0 HG13 VAL A 53 6.557 -3.845 2.462 1.00 0.00 H new ATOM 0 HG21 VAL A 53 9.102 -4.815 1.129 1.00 0.00 H new ATOM 0 HG22 VAL A 53 7.558 -5.669 0.895 1.00 0.00 H new ATOM 0 HG23 VAL A 53 8.499 -5.129 -0.516 1.00 0.00 H new ATOM 874 N GLU A 54 5.198 -5.779 -0.364 1.00 0.00 N ATOM 875 CA GLU A 54 4.241 -6.831 -0.041 1.00 0.00 C ATOM 876 C GLU A 54 4.456 -7.448 1.354 1.00 0.00 C ATOM 877 O GLU A 54 3.722 -8.344 1.767 1.00 0.00 O ATOM 878 CB GLU A 54 4.189 -7.847 -1.188 1.00 0.00 C ATOM 879 CG GLU A 54 5.463 -8.634 -1.505 1.00 0.00 C ATOM 880 CD GLU A 54 5.206 -9.491 -2.745 1.00 0.00 C ATOM 881 OE1 GLU A 54 4.182 -10.219 -2.790 1.00 0.00 O ATOM 882 OE2 GLU A 54 5.988 -9.415 -3.715 1.00 0.00 O ATOM 0 H GLU A 54 5.922 -6.072 -1.020 1.00 0.00 H new ATOM 0 HA GLU A 54 3.249 -6.386 0.042 1.00 0.00 H new ATOM 0 HB2 GLU A 54 3.400 -8.564 -0.964 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.890 -7.316 -2.092 1.00 0.00 H new ATOM 0 HG2 GLU A 54 6.295 -7.953 -1.681 1.00 0.00 H new ATOM 0 HG3 GLU A 54 5.740 -9.264 -0.660 1.00 0.00 H new ATOM 889 N ASP A 55 5.429 -6.953 2.119 1.00 0.00 N ATOM 890 CA ASP A 55 5.874 -7.515 3.395 1.00 0.00 C ATOM 891 C ASP A 55 4.968 -7.120 4.580 1.00 0.00 C ATOM 892 O ASP A 55 4.971 -7.765 5.629 1.00 0.00 O ATOM 893 CB ASP A 55 7.316 -7.037 3.616 1.00 0.00 C ATOM 894 CG ASP A 55 8.048 -7.677 4.796 1.00 0.00 C ATOM 895 OD1 ASP A 55 7.618 -8.712 5.338 1.00 0.00 O ATOM 896 OD2 ASP A 55 9.096 -7.128 5.204 1.00 0.00 O ATOM 0 H ASP A 55 5.950 -6.116 1.857 1.00 0.00 H new ATOM 0 HA ASP A 55 5.819 -8.603 3.349 1.00 0.00 H new ATOM 0 HB2 ASP A 55 7.888 -7.230 2.708 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.304 -5.957 3.761 1.00 0.00 H new ATOM 901 N LEU A 56 4.153 -6.070 4.439 1.00 0.00 N ATOM 902 CA LEU A 56 3.419 -5.437 5.555 1.00 0.00 C ATOM 903 C LEU A 56 1.902 -5.407 5.316 1.00 0.00 C ATOM 904 O LEU A 56 1.168 -4.669 5.984 1.00 0.00 O ATOM 905 CB LEU A 56 3.991 -4.025 5.802 1.00 0.00 C ATOM 906 CG LEU A 56 5.476 -4.014 6.229 1.00 0.00 C ATOM 907 CD1 LEU A 56 6.029 -2.590 6.177 1.00 0.00 C ATOM 908 CD2 LEU A 56 5.673 -4.557 7.651 1.00 0.00 C ATOM 0 H LEU A 56 3.978 -5.625 3.538 1.00 0.00 H new ATOM 0 HA LEU A 56 3.563 -6.041 6.451 1.00 0.00 H new ATOM 0 HB2 LEU A 56 3.881 -3.435 4.892 1.00 0.00 H new ATOM 0 HB3 LEU A 56 3.398 -3.534 6.574 1.00 0.00 H new ATOM 0 HG LEU A 56 6.009 -4.660 5.532 1.00 0.00 H new ATOM 0 HD11 LEU A 56 7.076 -2.595 6.480 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.947 -2.205 5.161 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.459 -1.953 6.853 1.00 0.00 H new ATOM 0 HD21 LEU A 56 6.732 -4.530 7.907 1.00 0.00 H new ATOM 0 HD22 LEU A 56 5.113 -3.942 8.356 1.00 0.00 H new ATOM 0 HD23 LEU A 56 5.314 -5.585 7.701 1.00 0.00 H new ATOM 920 N VAL A 57 1.429 -6.187 4.347 1.00 0.00 N ATOM 921 CA VAL A 57 0.091 -6.129 3.780 1.00 0.00 C ATOM 922 C VAL A 57 -0.492 -7.546 3.720 1.00 0.00 C ATOM 923 O VAL A 57 0.258 -8.522 3.757 1.00 0.00 O ATOM 924 CB VAL A 57 0.184 -5.450 2.395 1.00 0.00 C ATOM 925 CG1 VAL A 57 0.986 -4.134 2.482 1.00 0.00 C ATOM 926 CG2 VAL A 57 0.811 -6.325 1.303 1.00 0.00 C ATOM 0 H VAL A 57 2.001 -6.913 3.916 1.00 0.00 H new ATOM 0 HA VAL A 57 -0.586 -5.537 4.396 1.00 0.00 H new ATOM 0 HB VAL A 57 -0.851 -5.262 2.108 1.00 0.00 H new ATOM 0 HG11 VAL A 57 1.038 -3.674 1.495 1.00 0.00 H new ATOM 0 HG12 VAL A 57 0.492 -3.452 3.175 1.00 0.00 H new ATOM 0 HG13 VAL A 57 1.994 -4.345 2.838 1.00 0.00 H new ATOM 0 HG21 VAL A 57 0.838 -5.772 0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.826 -6.597 1.593 1.00 0.00 H new ATOM 0 HG23 VAL A 57 0.216 -7.229 1.175 1.00 0.00 H new ATOM 936 N GLU A 58 -1.809 -7.676 3.589 1.00 0.00 N ATOM 937 CA GLU A 58 -2.495 -8.932 3.321 1.00 0.00 C ATOM 938 C GLU A 58 -3.268 -8.806 2.019 1.00 0.00 C ATOM 939 O GLU A 58 -3.768 -7.726 1.680 1.00 0.00 O ATOM 940 CB GLU A 58 -3.386 -9.358 4.507 1.00 0.00 C ATOM 941 CG GLU A 58 -4.632 -8.474 4.693 1.00 0.00 C ATOM 942 CD GLU A 58 -5.616 -8.979 5.754 1.00 0.00 C ATOM 943 OE1 GLU A 58 -6.126 -10.117 5.620 1.00 0.00 O ATOM 944 OE2 GLU A 58 -5.979 -8.199 6.669 1.00 0.00 O ATOM 0 H GLU A 58 -2.447 -6.884 3.669 1.00 0.00 H new ATOM 0 HA GLU A 58 -1.762 -9.730 3.207 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -3.703 -10.391 4.360 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -2.794 -9.334 5.422 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -4.311 -7.468 4.963 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -5.154 -8.397 3.739 1.00 0.00 H new ATOM 951 N GLU A 59 -3.386 -9.933 1.319 1.00 0.00 N ATOM 952 CA GLU A 59 -4.313 -10.046 0.218 1.00 0.00 C ATOM 953 C GLU A 59 -5.723 -10.047 0.807 1.00 0.00 C ATOM 954 O GLU A 59 -6.050 -10.861 1.675 1.00 0.00 O ATOM 955 CB GLU A 59 -4.074 -11.321 -0.609 1.00 0.00 C ATOM 956 CG GLU A 59 -2.770 -11.277 -1.422 1.00 0.00 C ATOM 957 CD GLU A 59 -2.949 -11.879 -2.820 1.00 0.00 C ATOM 958 OE1 GLU A 59 -2.848 -13.120 -2.997 1.00 0.00 O ATOM 959 OE2 GLU A 59 -3.208 -11.114 -3.769 1.00 0.00 O ATOM 0 H GLU A 59 -2.845 -10.778 1.503 1.00 0.00 H new ATOM 0 HA GLU A 59 -4.173 -9.207 -0.464 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -4.049 -12.181 0.060 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -4.914 -11.469 -1.288 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -2.432 -10.244 -1.512 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -1.991 -11.822 -0.889 1.00 0.00 H new ATOM 966 N VAL A 60 -6.560 -9.139 0.324 1.00 0.00 N ATOM 967 CA VAL A 60 -7.981 -9.077 0.613 1.00 0.00 C ATOM 968 C VAL A 60 -8.733 -9.192 -0.722 1.00 0.00 C ATOM 969 O VAL A 60 -8.164 -9.014 -1.806 1.00 0.00 O ATOM 970 CB VAL A 60 -8.262 -7.800 1.445 1.00 0.00 C ATOM 971 CG1 VAL A 60 -7.687 -6.530 0.803 1.00 0.00 C ATOM 972 CG2 VAL A 60 -9.750 -7.539 1.704 1.00 0.00 C ATOM 0 H VAL A 60 -6.252 -8.397 -0.305 1.00 0.00 H new ATOM 0 HA VAL A 60 -8.340 -9.900 1.231 1.00 0.00 H new ATOM 0 HB VAL A 60 -7.763 -8.009 2.391 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -7.916 -5.669 1.431 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -6.606 -6.630 0.704 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -8.130 -6.388 -0.183 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -9.863 -6.628 2.292 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -10.270 -7.424 0.753 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -10.177 -8.379 2.251 1.00 0.00 H new ATOM 982 N GLY A 61 -10.027 -9.507 -0.654 1.00 0.00 N ATOM 983 CA GLY A 61 -10.948 -9.330 -1.761 1.00 0.00 C ATOM 984 C GLY A 61 -11.267 -7.849 -1.895 1.00 0.00 C ATOM 985 O GLY A 61 -10.531 -7.103 -2.543 1.00 0.00 O ATOM 0 H GLY A 61 -10.463 -9.896 0.182 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -10.507 -9.707 -2.684 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -11.861 -9.900 -1.588 1.00 0.00 H new ATOM 989 N ARG A 62 -12.346 -7.434 -1.225 1.00 0.00 N ATOM 990 CA ARG A 62 -12.911 -6.095 -1.253 1.00 0.00 C ATOM 991 C ARG A 62 -13.032 -5.577 -2.688 1.00 0.00 C ATOM 992 O ARG A 62 -12.778 -4.385 -2.944 1.00 0.00 O ATOM 993 CB ARG A 62 -12.114 -5.222 -0.264 1.00 0.00 C ATOM 994 CG ARG A 62 -12.965 -4.073 0.255 1.00 0.00 C ATOM 995 CD ARG A 62 -12.226 -3.318 1.367 1.00 0.00 C ATOM 996 NE ARG A 62 -12.788 -3.583 2.701 1.00 0.00 N ATOM 997 CZ ARG A 62 -13.054 -2.670 3.643 1.00 0.00 C ATOM 998 NH1 ARG A 62 -12.841 -1.372 3.442 1.00 0.00 N ATOM 999 NH2 ARG A 62 -13.497 -3.066 4.823 1.00 0.00 N ATOM 0 H ARG A 62 -12.872 -8.062 -0.618 1.00 0.00 H new ATOM 0 HA ARG A 62 -13.944 -6.075 -0.907 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -11.772 -5.832 0.572 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -11.225 -4.828 -0.756 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -13.202 -3.390 -0.561 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -13.912 -4.456 0.635 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -11.174 -3.603 1.357 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -12.269 -2.248 1.165 1.00 0.00 H new ATOM 0 HE ARG A 62 -12.995 -4.555 2.930 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -12.465 -1.049 2.551 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -13.054 -0.700 4.179 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -13.633 -4.060 5.009 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -13.703 -2.378 5.548 1.00 0.00 H new TER 1013 ARG A 62