USER MOD reduce.3.24.130724 H: found=0, std=0, add=457, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 458 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 34 TYR OH : rot 30:sc= 0.273 USER MOD Set 1.2: A 72 MET CE :methyl -123:sc= -1.38 (180deg=-0.219) USER MOD Single : A 14 TYR OH : rot 30:sc= -0.901 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 20 GLN : amide:sc= -0.0977 X(o=-0.098,f=-0.00094) USER MOD Single : A 21 THR OG1 : rot -38:sc= 0.489 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 MET CE :methyl -159:sc= -0.158 (180deg=-0.705) USER MOD Single : A 30 MET CE :methyl -143:sc= -0.909 (180deg=-3.25!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 47 GLN :FLIP amide:sc= -3.4! C(o=-6.8!,f=-3.4!) USER MOD Single : A 48 SER OG : rot 180:sc= -0.0185 USER MOD Single : A 49 ASN : amide:sc= 0.478 X(o=0.48,f=0) USER MOD Single : A 56 GLN : amide:sc= -0.456 X(o=-0.46,f=-0.39) USER MOD Single : A 60 GLN : amide:sc= -0.05 K(o=-0.05,f=-0.57) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot -165:sc= 0.358 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.00621 USER MOD Single : A 66 TYR OH : rot 30:sc= -0.943 USER MOD Single : A 69 HIS : no HD1:sc= -0.444 X(o=-0.44,f=-0.49) USER MOD Single : A 71 HIS : no HD1:sc= -0.507 X(o=-0.51,f=-0.0088) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 14 -12.522 4.783 -5.188 1.00 0.00 N ATOM 2 CA TYR A 14 -11.495 5.241 -4.231 1.00 0.00 C ATOM 3 C TYR A 14 -10.111 4.707 -4.651 1.00 0.00 C ATOM 4 O TYR A 14 -9.097 5.407 -4.534 1.00 0.00 O ATOM 5 CB TYR A 14 -11.851 4.770 -2.795 1.00 0.00 C ATOM 6 CG TYR A 14 -10.786 5.088 -1.729 1.00 0.00 C ATOM 7 CD1 TYR A 14 -10.457 6.410 -1.414 1.00 0.00 C ATOM 8 CD2 TYR A 14 -10.100 4.067 -1.053 1.00 0.00 C ATOM 9 CE1 TYR A 14 -9.494 6.700 -0.468 1.00 0.00 C ATOM 10 CE2 TYR A 14 -9.137 4.355 -0.109 1.00 0.00 C ATOM 11 CZ TYR A 14 -8.837 5.675 0.181 1.00 0.00 C ATOM 12 OH TYR A 14 -7.879 5.974 1.125 1.00 0.00 O ATOM 0 HA TYR A 14 -11.464 6.331 -4.236 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -12.792 5.234 -2.498 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -12.018 3.693 -2.812 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -10.965 7.218 -1.919 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -10.331 3.036 -1.277 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -9.255 7.728 -0.236 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -8.620 3.556 0.401 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.098 6.827 1.555 1.00 0.00 H new ATOM 22 N GLY A 15 -10.112 3.466 -5.172 1.00 0.00 N ATOM 23 CA GLY A 15 -8.908 2.823 -5.683 1.00 0.00 C ATOM 24 C GLY A 15 -8.336 3.524 -6.899 1.00 0.00 C ATOM 25 O GLY A 15 -7.117 3.535 -7.109 1.00 0.00 O ATOM 0 H GLY A 15 -10.950 2.890 -5.246 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -8.154 2.798 -4.896 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -9.136 1.788 -5.940 1.00 0.00 H new ATOM 29 N GLU A 16 -9.229 4.117 -7.698 1.00 0.00 N ATOM 30 CA GLU A 16 -8.842 4.883 -8.882 1.00 0.00 C ATOM 31 C GLU A 16 -8.137 6.174 -8.444 1.00 0.00 C ATOM 32 O GLU A 16 -7.048 6.493 -8.925 1.00 0.00 O ATOM 33 CB GLU A 16 -10.085 5.240 -9.733 1.00 0.00 C ATOM 34 CG GLU A 16 -9.757 5.780 -11.135 1.00 0.00 C ATOM 35 CD GLU A 16 -9.087 4.725 -12.027 1.00 0.00 C ATOM 36 OE1 GLU A 16 -9.759 3.726 -12.378 1.00 0.00 O ATOM 37 OE2 GLU A 16 -7.889 4.866 -12.363 1.00 0.00 O ATOM 0 H GLU A 16 -10.236 4.079 -7.541 1.00 0.00 H new ATOM 0 HA GLU A 16 -8.168 4.276 -9.486 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.708 4.352 -9.835 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -10.675 5.984 -9.199 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -10.674 6.126 -11.612 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.100 6.645 -11.044 1.00 0.00 H new ATOM 44 N TYR A 17 -8.775 6.874 -7.478 1.00 0.00 N ATOM 45 CA TYR A 17 -8.304 8.166 -6.958 1.00 0.00 C ATOM 46 C TYR A 17 -6.891 8.049 -6.360 1.00 0.00 C ATOM 47 O TYR A 17 -6.001 8.832 -6.723 1.00 0.00 O ATOM 48 CB TYR A 17 -9.303 8.691 -5.886 1.00 0.00 C ATOM 49 CG TYR A 17 -8.765 9.846 -5.024 1.00 0.00 C ATOM 50 CD1 TYR A 17 -8.587 11.126 -5.556 1.00 0.00 C ATOM 51 CD2 TYR A 17 -8.399 9.642 -3.687 1.00 0.00 C ATOM 52 CE1 TYR A 17 -8.074 12.156 -4.786 1.00 0.00 C ATOM 53 CE2 TYR A 17 -7.885 10.665 -2.918 1.00 0.00 C ATOM 54 CZ TYR A 17 -7.724 11.922 -3.468 1.00 0.00 C ATOM 55 OH TYR A 17 -7.203 12.947 -2.704 1.00 0.00 O ATOM 0 H TYR A 17 -9.637 6.551 -7.038 1.00 0.00 H new ATOM 0 HA TYR A 17 -8.254 8.873 -7.786 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -10.213 9.021 -6.387 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -9.581 7.865 -5.231 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.854 11.315 -6.585 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -8.522 8.662 -3.249 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.947 13.140 -5.213 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -7.609 10.484 -1.890 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.011 12.617 -1.801 1.00 0.00 H new ATOM 65 N VAL A 18 -6.692 7.046 -5.477 1.00 0.00 N ATOM 66 CA VAL A 18 -5.399 6.843 -4.795 1.00 0.00 C ATOM 67 C VAL A 18 -4.287 6.550 -5.814 1.00 0.00 C ATOM 68 O VAL A 18 -3.211 7.120 -5.712 1.00 0.00 O ATOM 69 CB VAL A 18 -5.440 5.735 -3.667 1.00 0.00 C ATOM 70 CG1 VAL A 18 -6.379 6.152 -2.511 1.00 0.00 C ATOM 71 CG2 VAL A 18 -5.828 4.349 -4.221 1.00 0.00 C ATOM 0 H VAL A 18 -7.409 6.367 -5.222 1.00 0.00 H new ATOM 0 HA VAL A 18 -5.177 7.779 -4.283 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.428 5.648 -3.272 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -6.388 5.372 -1.750 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -6.023 7.084 -2.071 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -7.389 6.295 -2.896 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.842 3.623 -3.408 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -6.817 4.403 -4.676 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.100 4.040 -4.971 1.00 0.00 H new ATOM 81 N GLN A 19 -4.601 5.735 -6.841 1.00 0.00 N ATOM 82 CA GLN A 19 -3.649 5.366 -7.911 1.00 0.00 C ATOM 83 C GLN A 19 -3.095 6.609 -8.645 1.00 0.00 C ATOM 84 O GLN A 19 -1.913 6.647 -9.012 1.00 0.00 O ATOM 85 CB GLN A 19 -4.340 4.403 -8.914 1.00 0.00 C ATOM 86 CG GLN A 19 -3.488 4.016 -10.138 1.00 0.00 C ATOM 87 CD GLN A 19 -4.180 3.032 -11.084 1.00 0.00 C ATOM 88 OE1 GLN A 19 -4.945 2.164 -10.658 1.00 0.00 O ATOM 89 NE2 GLN A 19 -3.942 3.184 -12.377 1.00 0.00 N ATOM 0 H GLN A 19 -5.523 5.313 -6.953 1.00 0.00 H new ATOM 0 HA GLN A 19 -2.800 4.862 -7.449 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -4.623 3.493 -8.385 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.262 4.868 -9.264 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.232 4.919 -10.692 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.552 3.577 -9.794 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.303 3.913 -12.696 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.397 2.573 -13.055 1.00 0.00 H new ATOM 98 N GLN A 20 -3.957 7.626 -8.821 1.00 0.00 N ATOM 99 CA GLN A 20 -3.607 8.859 -9.552 1.00 0.00 C ATOM 100 C GLN A 20 -2.800 9.828 -8.658 1.00 0.00 C ATOM 101 O GLN A 20 -1.901 10.528 -9.142 1.00 0.00 O ATOM 102 CB GLN A 20 -4.892 9.561 -10.076 1.00 0.00 C ATOM 103 CG GLN A 20 -5.838 8.670 -10.910 1.00 0.00 C ATOM 104 CD GLN A 20 -5.171 7.993 -12.109 1.00 0.00 C ATOM 105 OE1 GLN A 20 -5.123 8.545 -13.211 1.00 0.00 O ATOM 106 NE2 GLN A 20 -4.673 6.779 -11.911 1.00 0.00 N ATOM 0 H GLN A 20 -4.912 7.618 -8.463 1.00 0.00 H new ATOM 0 HA GLN A 20 -2.983 8.579 -10.401 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -5.446 9.952 -9.223 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -4.597 10.417 -10.683 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.260 7.902 -10.262 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.670 9.278 -11.267 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -4.728 6.349 -10.987 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -4.235 6.275 -12.682 1.00 0.00 H new ATOM 115 N THR A 21 -3.138 9.866 -7.349 1.00 0.00 N ATOM 116 CA THR A 21 -2.508 10.799 -6.383 1.00 0.00 C ATOM 117 C THR A 21 -1.423 10.099 -5.515 1.00 0.00 C ATOM 118 O THR A 21 -0.885 10.710 -4.577 1.00 0.00 O ATOM 119 CB THR A 21 -3.607 11.487 -5.491 1.00 0.00 C ATOM 120 OG1 THR A 21 -3.037 12.541 -4.691 1.00 0.00 O ATOM 121 CG2 THR A 21 -4.329 10.490 -4.573 1.00 0.00 C ATOM 0 H THR A 21 -3.846 9.260 -6.935 1.00 0.00 H new ATOM 0 HA THR A 21 -1.995 11.573 -6.954 1.00 0.00 H new ATOM 0 HB THR A 21 -4.341 11.904 -6.181 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.148 12.271 -4.379 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.076 11.017 -3.980 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.818 9.727 -5.178 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.606 10.018 -3.908 1.00 0.00 H new ATOM 129 N LEU A 22 -1.083 8.833 -5.844 1.00 0.00 N ATOM 130 CA LEU A 22 -0.032 8.077 -5.120 1.00 0.00 C ATOM 131 C LEU A 22 1.355 8.628 -5.523 1.00 0.00 C ATOM 132 O LEU A 22 1.773 8.499 -6.682 1.00 0.00 O ATOM 133 CB LEU A 22 -0.118 6.519 -5.372 1.00 0.00 C ATOM 134 CG LEU A 22 -0.206 5.601 -4.090 1.00 0.00 C ATOM 135 CD1 LEU A 22 0.729 6.069 -2.958 1.00 0.00 C ATOM 136 CD2 LEU A 22 -1.649 5.444 -3.589 1.00 0.00 C ATOM 0 H LEU A 22 -1.519 8.312 -6.605 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.190 8.218 -4.051 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -0.992 6.322 -5.993 1.00 0.00 H new ATOM 0 HB3 LEU A 22 0.757 6.218 -5.948 1.00 0.00 H new ATOM 0 HG LEU A 22 0.143 4.617 -4.403 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.627 5.402 -2.102 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.761 6.054 -3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.462 7.083 -2.661 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.660 4.805 -2.706 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.054 6.423 -3.333 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.259 4.992 -4.372 1.00 0.00 H new ATOM 148 N GLN A 23 2.043 9.235 -4.553 1.00 0.00 N ATOM 149 CA GLN A 23 3.341 9.897 -4.754 1.00 0.00 C ATOM 150 C GLN A 23 4.482 8.866 -4.591 1.00 0.00 C ATOM 151 O GLN A 23 4.437 8.060 -3.654 1.00 0.00 O ATOM 152 CB GLN A 23 3.471 11.066 -3.733 1.00 0.00 C ATOM 153 CG GLN A 23 4.827 11.792 -3.713 1.00 0.00 C ATOM 154 CD GLN A 23 4.842 12.973 -2.743 1.00 0.00 C ATOM 155 OE1 GLN A 23 5.156 12.820 -1.563 1.00 0.00 O ATOM 156 NE2 GLN A 23 4.478 14.151 -3.230 1.00 0.00 N ATOM 0 H GLN A 23 1.712 9.283 -3.590 1.00 0.00 H new ATOM 0 HA GLN A 23 3.410 10.308 -5.761 1.00 0.00 H new ATOM 0 HB2 GLN A 23 2.692 11.798 -3.947 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.275 10.674 -2.735 1.00 0.00 H new ATOM 0 HG2 GLN A 23 5.610 11.086 -3.434 1.00 0.00 H new ATOM 0 HG3 GLN A 23 5.061 12.147 -4.717 1.00 0.00 H new ATOM 0 HE21 GLN A 23 4.224 14.240 -4.214 1.00 0.00 H new ATOM 0 HE22 GLN A 23 4.452 14.969 -2.621 1.00 0.00 H new ATOM 165 N PRO A 24 5.507 8.857 -5.520 1.00 0.00 N ATOM 166 CA PRO A 24 6.637 7.893 -5.474 1.00 0.00 C ATOM 167 C PRO A 24 7.541 8.061 -4.226 1.00 0.00 C ATOM 168 O PRO A 24 8.593 8.701 -4.284 1.00 0.00 O ATOM 169 CB PRO A 24 7.393 8.149 -6.812 1.00 0.00 C ATOM 170 CG PRO A 24 7.054 9.563 -7.167 1.00 0.00 C ATOM 171 CD PRO A 24 5.626 9.759 -6.706 1.00 0.00 C ATOM 0 HA PRO A 24 6.293 6.863 -5.379 1.00 0.00 H new ATOM 0 HB2 PRO A 24 8.468 8.016 -6.692 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.071 7.456 -7.589 1.00 0.00 H new ATOM 0 HG2 PRO A 24 7.726 10.265 -6.673 1.00 0.00 H new ATOM 0 HG3 PRO A 24 7.148 9.733 -8.240 1.00 0.00 H new ATOM 0 HD2 PRO A 24 5.431 10.798 -6.440 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.913 9.490 -7.486 1.00 0.00 H new ATOM 179 N GLY A 25 7.085 7.505 -3.082 1.00 0.00 N ATOM 180 CA GLY A 25 7.864 7.489 -1.840 1.00 0.00 C ATOM 181 C GLY A 25 7.112 8.123 -0.689 1.00 0.00 C ATOM 182 O GLY A 25 7.725 8.632 0.256 1.00 0.00 O ATOM 0 H GLY A 25 6.171 7.059 -3.001 1.00 0.00 H new ATOM 0 HA2 GLY A 25 8.117 6.460 -1.584 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.804 8.019 -1.995 1.00 0.00 H new ATOM 186 N MET A 26 5.768 8.092 -0.762 1.00 0.00 N ATOM 187 CA MET A 26 4.905 8.703 0.262 1.00 0.00 C ATOM 188 C MET A 26 4.447 7.651 1.276 1.00 0.00 C ATOM 189 O MET A 26 4.557 6.447 1.050 1.00 0.00 O ATOM 190 CB MET A 26 3.668 9.404 -0.366 1.00 0.00 C ATOM 191 CG MET A 26 2.582 8.468 -0.916 1.00 0.00 C ATOM 192 SD MET A 26 1.119 9.364 -1.496 1.00 0.00 S ATOM 193 CE MET A 26 0.547 10.174 0.006 1.00 0.00 C ATOM 0 H MET A 26 5.256 7.648 -1.524 1.00 0.00 H new ATOM 0 HA MET A 26 5.498 9.462 0.772 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.218 10.050 0.388 1.00 0.00 H new ATOM 0 HB3 MET A 26 4.010 10.049 -1.175 1.00 0.00 H new ATOM 0 HG2 MET A 26 2.994 7.882 -1.738 1.00 0.00 H new ATOM 0 HG3 MET A 26 2.287 7.763 -0.139 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.505 10.437 -0.101 1.00 0.00 H new ATOM 0 HE2 MET A 26 0.668 9.498 0.853 1.00 0.00 H new ATOM 0 HE3 MET A 26 1.132 11.078 0.177 1.00 0.00 H new ATOM 203 N ARG A 27 3.861 8.147 2.353 1.00 0.00 N ATOM 204 CA ARG A 27 3.386 7.353 3.480 1.00 0.00 C ATOM 205 C ARG A 27 1.933 6.948 3.222 1.00 0.00 C ATOM 206 O ARG A 27 1.077 7.800 2.937 1.00 0.00 O ATOM 207 CB ARG A 27 3.522 8.178 4.787 1.00 0.00 C ATOM 208 CG ARG A 27 2.938 7.529 6.063 1.00 0.00 C ATOM 209 CD ARG A 27 3.554 6.161 6.392 1.00 0.00 C ATOM 210 NE ARG A 27 5.026 6.206 6.467 1.00 0.00 N ATOM 211 CZ ARG A 27 5.824 5.166 6.749 1.00 0.00 C ATOM 212 NH1 ARG A 27 5.322 3.950 6.955 1.00 0.00 N ATOM 213 NH2 ARG A 27 7.137 5.349 6.806 1.00 0.00 N ATOM 0 H ARG A 27 3.696 9.146 2.473 1.00 0.00 H new ATOM 0 HA ARG A 27 3.984 6.448 3.591 1.00 0.00 H new ATOM 0 HB2 ARG A 27 4.580 8.379 4.957 1.00 0.00 H new ATOM 0 HB3 ARG A 27 3.034 9.141 4.637 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.094 8.201 6.907 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.861 7.414 5.942 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.156 5.806 7.343 1.00 0.00 H new ATOM 0 HD3 ARG A 27 3.254 5.439 5.632 1.00 0.00 H new ATOM 0 HE ARG A 27 5.475 7.104 6.289 1.00 0.00 H new ATOM 0 HH11 ARG A 27 4.315 3.798 6.899 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.945 3.171 7.168 1.00 0.00 H new ATOM 0 HH21 ARG A 27 7.531 6.274 6.636 1.00 0.00 H new ATOM 0 HH22 ARG A 27 7.752 4.564 7.020 1.00 0.00 H new ATOM 227 N VAL A 28 1.682 5.640 3.308 1.00 0.00 N ATOM 228 CA VAL A 28 0.357 5.042 3.127 1.00 0.00 C ATOM 229 C VAL A 28 -0.075 4.377 4.452 1.00 0.00 C ATOM 230 O VAL A 28 0.733 4.247 5.388 1.00 0.00 O ATOM 231 CB VAL A 28 0.336 3.972 1.956 1.00 0.00 C ATOM 232 CG1 VAL A 28 0.947 4.537 0.646 1.00 0.00 C ATOM 233 CG2 VAL A 28 1.015 2.641 2.376 1.00 0.00 C ATOM 0 H VAL A 28 2.408 4.953 3.509 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.338 5.834 2.850 1.00 0.00 H new ATOM 0 HB VAL A 28 -0.711 3.748 1.752 1.00 0.00 H new ATOM 0 HG11 VAL A 28 0.913 3.773 -0.130 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.375 5.407 0.324 1.00 0.00 H new ATOM 0 HG13 VAL A 28 1.982 4.828 0.823 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.979 1.936 1.545 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.054 2.832 2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.490 2.219 3.233 1.00 0.00 H new ATOM 243 N ARG A 29 -1.335 3.951 4.503 1.00 0.00 N ATOM 244 CA ARG A 29 -1.934 3.286 5.669 1.00 0.00 C ATOM 245 C ARG A 29 -2.783 2.095 5.163 1.00 0.00 C ATOM 246 O ARG A 29 -3.393 2.169 4.098 1.00 0.00 O ATOM 247 CB ARG A 29 -2.770 4.343 6.474 1.00 0.00 C ATOM 248 CG ARG A 29 -2.977 4.034 7.980 1.00 0.00 C ATOM 249 CD ARG A 29 -4.002 2.932 8.256 1.00 0.00 C ATOM 250 NE ARG A 29 -5.367 3.350 7.893 1.00 0.00 N ATOM 251 CZ ARG A 29 -6.498 2.748 8.287 1.00 0.00 C ATOM 252 NH1 ARG A 29 -6.467 1.658 9.042 1.00 0.00 N ATOM 253 NH2 ARG A 29 -7.668 3.240 7.907 1.00 0.00 N ATOM 0 H ARG A 29 -1.984 4.058 3.724 1.00 0.00 H new ATOM 0 HA ARG A 29 -1.181 2.888 6.348 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -2.278 5.312 6.385 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -3.749 4.439 6.004 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -2.021 3.743 8.415 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -3.294 4.945 8.487 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -3.734 2.038 7.693 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -3.973 2.665 9.312 1.00 0.00 H new ATOM 0 HE ARG A 29 -5.460 4.168 7.290 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -5.572 1.264 9.333 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.338 1.214 9.332 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -7.704 4.072 7.318 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -8.532 2.787 8.203 1.00 0.00 H new ATOM 267 N MET A 30 -2.793 0.994 5.924 1.00 0.00 N ATOM 268 CA MET A 30 -3.510 -0.243 5.562 1.00 0.00 C ATOM 269 C MET A 30 -4.914 -0.211 6.183 1.00 0.00 C ATOM 270 O MET A 30 -5.042 -0.244 7.408 1.00 0.00 O ATOM 271 CB MET A 30 -2.725 -1.494 6.063 1.00 0.00 C ATOM 272 CG MET A 30 -3.149 -2.840 5.440 1.00 0.00 C ATOM 273 SD MET A 30 -2.413 -3.172 3.810 1.00 0.00 S ATOM 274 CE MET A 30 -3.357 -2.144 2.676 1.00 0.00 C ATOM 0 H MET A 30 -2.301 0.932 6.816 1.00 0.00 H new ATOM 0 HA MET A 30 -3.594 -0.307 4.477 1.00 0.00 H new ATOM 0 HB2 MET A 30 -1.665 -1.339 5.863 1.00 0.00 H new ATOM 0 HB3 MET A 30 -2.839 -1.563 7.145 1.00 0.00 H new ATOM 0 HG2 MET A 30 -2.874 -3.645 6.121 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.235 -2.858 5.346 1.00 0.00 H new ATOM 0 HE1 MET A 30 -3.495 -2.674 1.734 1.00 0.00 H new ATOM 0 HE2 MET A 30 -4.330 -1.920 3.113 1.00 0.00 H new ATOM 0 HE3 MET A 30 -2.818 -1.214 2.494 1.00 0.00 H new ATOM 284 N LEU A 31 -5.966 -0.119 5.345 1.00 0.00 N ATOM 285 CA LEU A 31 -7.366 -0.041 5.827 1.00 0.00 C ATOM 286 C LEU A 31 -7.990 -1.448 5.991 1.00 0.00 C ATOM 287 O LEU A 31 -9.075 -1.585 6.560 1.00 0.00 O ATOM 288 CB LEU A 31 -8.215 0.897 4.896 1.00 0.00 C ATOM 289 CG LEU A 31 -8.383 0.502 3.378 1.00 0.00 C ATOM 290 CD1 LEU A 31 -9.427 -0.613 3.141 1.00 0.00 C ATOM 291 CD2 LEU A 31 -8.707 1.735 2.502 1.00 0.00 C ATOM 0 H LEU A 31 -5.876 -0.097 4.329 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.367 0.405 6.821 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -9.212 0.979 5.329 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -7.769 1.891 4.932 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.417 0.097 3.077 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -9.489 -0.833 2.075 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -9.128 -1.512 3.680 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -10.401 -0.282 3.501 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -8.816 1.425 1.463 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -9.637 2.190 2.844 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -7.897 2.460 2.581 1.00 0.00 H new ATOM 303 N ASP A 32 -7.280 -2.484 5.499 1.00 0.00 N ATOM 304 CA ASP A 32 -7.773 -3.886 5.464 1.00 0.00 C ATOM 305 C ASP A 32 -6.734 -4.810 6.133 1.00 0.00 C ATOM 306 O ASP A 32 -5.586 -4.404 6.317 1.00 0.00 O ATOM 307 CB ASP A 32 -8.017 -4.300 3.982 1.00 0.00 C ATOM 308 CG ASP A 32 -8.897 -5.554 3.823 1.00 0.00 C ATOM 309 OD1 ASP A 32 -10.142 -5.416 3.745 1.00 0.00 O ATOM 310 OD2 ASP A 32 -8.360 -6.678 3.773 1.00 0.00 O ATOM 0 H ASP A 32 -6.343 -2.376 5.111 1.00 0.00 H new ATOM 0 HA ASP A 32 -8.712 -3.973 6.011 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -8.486 -3.469 3.455 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -7.055 -4.479 3.502 1.00 0.00 H new ATOM 315 N ASP A 33 -7.128 -6.039 6.523 1.00 0.00 N ATOM 316 CA ASP A 33 -6.186 -7.016 7.123 1.00 0.00 C ATOM 317 C ASP A 33 -5.518 -7.816 5.996 1.00 0.00 C ATOM 318 O ASP A 33 -6.129 -8.061 4.953 1.00 0.00 O ATOM 319 CB ASP A 33 -6.904 -7.959 8.131 1.00 0.00 C ATOM 320 CG ASP A 33 -7.862 -8.971 7.473 1.00 0.00 C ATOM 321 OD1 ASP A 33 -8.960 -8.567 7.048 1.00 0.00 O ATOM 322 OD2 ASP A 33 -7.516 -10.178 7.379 1.00 0.00 O ATOM 0 H ASP A 33 -8.085 -6.381 6.436 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.425 -6.477 7.688 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -6.152 -8.505 8.701 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -7.465 -7.353 8.842 1.00 0.00 H new ATOM 327 N TYR A 34 -4.257 -8.189 6.198 1.00 0.00 N ATOM 328 CA TYR A 34 -3.438 -8.895 5.186 1.00 0.00 C ATOM 329 C TYR A 34 -2.701 -10.091 5.807 1.00 0.00 C ATOM 330 O TYR A 34 -2.747 -10.301 7.027 1.00 0.00 O ATOM 331 CB TYR A 34 -2.447 -7.910 4.491 1.00 0.00 C ATOM 332 CG TYR A 34 -3.021 -7.198 3.263 1.00 0.00 C ATOM 333 CD1 TYR A 34 -3.922 -6.142 3.397 1.00 0.00 C ATOM 334 CD2 TYR A 34 -2.659 -7.584 1.971 1.00 0.00 C ATOM 335 CE1 TYR A 34 -4.438 -5.497 2.295 1.00 0.00 C ATOM 336 CE2 TYR A 34 -3.173 -6.941 0.865 1.00 0.00 C ATOM 337 CZ TYR A 34 -4.060 -5.899 1.031 1.00 0.00 C ATOM 338 OH TYR A 34 -4.565 -5.249 -0.074 1.00 0.00 O ATOM 0 H TYR A 34 -3.760 -8.014 7.072 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.108 -9.287 4.421 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -2.131 -7.160 5.216 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -1.555 -8.461 4.193 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.221 -5.824 4.385 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -1.965 -8.400 1.836 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.135 -4.681 2.420 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -2.882 -7.252 -0.127 1.00 0.00 H new ATOM 0 HH TYR A 34 -4.752 -4.314 0.153 1.00 0.00 H new ATOM 348 N GLU A 35 -2.051 -10.871 4.920 1.00 0.00 N ATOM 349 CA GLU A 35 -1.300 -12.110 5.258 1.00 0.00 C ATOM 350 C GLU A 35 -0.295 -11.883 6.409 1.00 0.00 C ATOM 351 O GLU A 35 -0.213 -12.673 7.360 1.00 0.00 O ATOM 352 CB GLU A 35 -0.511 -12.609 4.005 1.00 0.00 C ATOM 353 CG GLU A 35 -1.289 -12.578 2.675 1.00 0.00 C ATOM 354 CD GLU A 35 -2.568 -13.424 2.661 1.00 0.00 C ATOM 355 OE1 GLU A 35 -2.470 -14.666 2.677 1.00 0.00 O ATOM 356 OE2 GLU A 35 -3.679 -12.847 2.615 1.00 0.00 O ATOM 0 H GLU A 35 -2.030 -10.657 3.923 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.031 -12.852 5.577 1.00 0.00 H new ATOM 0 HB2 GLU A 35 0.386 -11.999 3.895 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.181 -13.631 4.189 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -1.551 -11.545 2.447 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -0.632 -12.924 1.877 1.00 0.00 H new ATOM 363 N GLU A 36 0.473 -10.788 6.279 1.00 0.00 N ATOM 364 CA GLU A 36 1.562 -10.423 7.213 1.00 0.00 C ATOM 365 C GLU A 36 1.461 -8.949 7.659 1.00 0.00 C ATOM 366 O GLU A 36 2.277 -8.482 8.464 1.00 0.00 O ATOM 367 CB GLU A 36 2.924 -10.712 6.528 1.00 0.00 C ATOM 368 CG GLU A 36 3.095 -10.050 5.143 1.00 0.00 C ATOM 369 CD GLU A 36 4.392 -10.454 4.433 1.00 0.00 C ATOM 370 OE1 GLU A 36 4.576 -11.661 4.181 1.00 0.00 O ATOM 371 OE2 GLU A 36 5.216 -9.575 4.102 1.00 0.00 O ATOM 0 H GLU A 36 0.357 -10.122 5.516 1.00 0.00 H new ATOM 0 HA GLU A 36 1.474 -11.026 8.117 1.00 0.00 H new ATOM 0 HB2 GLU A 36 3.726 -10.370 7.182 1.00 0.00 H new ATOM 0 HB3 GLU A 36 3.040 -11.790 6.419 1.00 0.00 H new ATOM 0 HG2 GLU A 36 2.246 -10.317 4.513 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.076 -8.967 5.261 1.00 0.00 H new ATOM 378 N ILE A 37 0.453 -8.225 7.133 1.00 0.00 N ATOM 379 CA ILE A 37 0.182 -6.825 7.506 1.00 0.00 C ATOM 380 C ILE A 37 -1.155 -6.786 8.255 1.00 0.00 C ATOM 381 O ILE A 37 -2.069 -7.543 7.924 1.00 0.00 O ATOM 382 CB ILE A 37 0.122 -5.847 6.262 1.00 0.00 C ATOM 383 CG1 ILE A 37 1.358 -6.033 5.318 1.00 0.00 C ATOM 384 CG2 ILE A 37 -0.008 -4.371 6.720 1.00 0.00 C ATOM 385 CD1 ILE A 37 1.212 -7.122 4.275 1.00 0.00 C ATOM 0 H ILE A 37 -0.195 -8.596 6.438 1.00 0.00 H new ATOM 0 HA ILE A 37 1.005 -6.477 8.130 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.769 -6.105 5.689 1.00 0.00 H new ATOM 0 HG12 ILE A 37 1.553 -5.089 4.810 1.00 0.00 H new ATOM 0 HG13 ILE A 37 2.233 -6.252 5.930 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.047 -3.721 5.846 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.921 -4.250 7.303 1.00 0.00 H new ATOM 0 HG23 ILE A 37 0.852 -4.103 7.333 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.119 -7.172 3.672 1.00 0.00 H new ATOM 0 HD12 ILE A 37 1.051 -8.080 4.769 1.00 0.00 H new ATOM 0 HD13 ILE A 37 0.361 -6.898 3.632 1.00 0.00 H new ATOM 397 N SER A 38 -1.261 -5.933 9.271 1.00 0.00 N ATOM 398 CA SER A 38 -2.496 -5.754 10.048 1.00 0.00 C ATOM 399 C SER A 38 -3.196 -4.450 9.620 1.00 0.00 C ATOM 400 O SER A 38 -2.539 -3.521 9.120 1.00 0.00 O ATOM 401 CB SER A 38 -2.144 -5.729 11.550 1.00 0.00 C ATOM 402 OG SER A 38 -3.294 -5.699 12.378 1.00 0.00 O ATOM 0 H SER A 38 -0.492 -5.341 9.584 1.00 0.00 H new ATOM 0 HA SER A 38 -3.181 -6.581 9.861 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.547 -6.608 11.794 1.00 0.00 H new ATOM 0 HB3 SER A 38 -1.526 -4.856 11.760 1.00 0.00 H new ATOM 0 HG SER A 38 -3.020 -5.686 13.319 1.00 0.00 H new ATOM 408 N ALA A 39 -4.529 -4.387 9.809 1.00 0.00 N ATOM 409 CA ALA A 39 -5.308 -3.176 9.519 1.00 0.00 C ATOM 410 C ALA A 39 -4.943 -2.075 10.532 1.00 0.00 C ATOM 411 O ALA A 39 -5.198 -2.212 11.737 1.00 0.00 O ATOM 412 CB ALA A 39 -6.811 -3.493 9.556 1.00 0.00 C ATOM 0 H ALA A 39 -5.086 -5.165 10.162 1.00 0.00 H new ATOM 0 HA ALA A 39 -5.068 -2.817 8.518 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -7.379 -2.588 9.340 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -7.041 -4.253 8.809 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -7.081 -3.863 10.545 1.00 0.00 H new ATOM 418 N GLY A 40 -4.327 -1.001 10.023 1.00 0.00 N ATOM 419 CA GLY A 40 -3.840 0.107 10.842 1.00 0.00 C ATOM 420 C GLY A 40 -2.355 0.382 10.621 1.00 0.00 C ATOM 421 O GLY A 40 -1.870 1.470 10.948 1.00 0.00 O ATOM 0 H GLY A 40 -4.153 -0.879 9.025 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.412 1.006 10.611 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.013 -0.119 11.894 1.00 0.00 H new ATOM 425 N ASP A 41 -1.638 -0.603 10.033 1.00 0.00 N ATOM 426 CA ASP A 41 -0.179 -0.512 9.793 1.00 0.00 C ATOM 427 C ASP A 41 0.142 0.509 8.687 1.00 0.00 C ATOM 428 O ASP A 41 -0.691 0.780 7.821 1.00 0.00 O ATOM 429 CB ASP A 41 0.397 -1.903 9.430 1.00 0.00 C ATOM 430 CG ASP A 41 1.936 -1.913 9.333 1.00 0.00 C ATOM 431 OD1 ASP A 41 2.588 -1.611 10.349 1.00 0.00 O ATOM 432 OD2 ASP A 41 2.495 -2.234 8.266 1.00 0.00 O ATOM 0 H ASP A 41 -2.052 -1.479 9.713 1.00 0.00 H new ATOM 0 HA ASP A 41 0.292 -0.167 10.714 1.00 0.00 H new ATOM 0 HB2 ASP A 41 0.081 -2.628 10.181 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -0.023 -2.227 8.478 1.00 0.00 H new ATOM 437 N GLU A 42 1.361 1.067 8.726 1.00 0.00 N ATOM 438 CA GLU A 42 1.802 2.120 7.804 1.00 0.00 C ATOM 439 C GLU A 42 2.908 1.604 6.877 1.00 0.00 C ATOM 440 O GLU A 42 3.821 0.892 7.309 1.00 0.00 O ATOM 441 CB GLU A 42 2.289 3.345 8.602 1.00 0.00 C ATOM 442 CG GLU A 42 1.184 4.029 9.423 1.00 0.00 C ATOM 443 CD GLU A 42 1.690 5.249 10.204 1.00 0.00 C ATOM 444 OE1 GLU A 42 1.847 6.325 9.594 1.00 0.00 O ATOM 445 OE2 GLU A 42 1.955 5.133 11.418 1.00 0.00 O ATOM 0 H GLU A 42 2.073 0.797 9.404 1.00 0.00 H new ATOM 0 HA GLU A 42 0.957 2.417 7.183 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.089 3.035 9.274 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.717 4.071 7.911 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.381 4.339 8.755 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.758 3.308 10.121 1.00 0.00 H new ATOM 452 N GLY A 43 2.809 1.993 5.601 1.00 0.00 N ATOM 453 CA GLY A 43 3.761 1.600 4.570 1.00 0.00 C ATOM 454 C GLY A 43 4.323 2.795 3.833 1.00 0.00 C ATOM 455 O GLY A 43 3.996 3.936 4.162 1.00 0.00 O ATOM 0 H GLY A 43 2.059 2.593 5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 43 4.577 1.038 5.025 1.00 0.00 H new ATOM 0 HA3 GLY A 43 3.272 0.933 3.860 1.00 0.00 H new ATOM 459 N GLU A 44 5.156 2.537 2.821 1.00 0.00 N ATOM 460 CA GLU A 44 5.683 3.586 1.937 1.00 0.00 C ATOM 461 C GLU A 44 5.591 3.103 0.493 1.00 0.00 C ATOM 462 O GLU A 44 5.913 1.945 0.213 1.00 0.00 O ATOM 463 CB GLU A 44 7.151 3.942 2.290 1.00 0.00 C ATOM 464 CG GLU A 44 7.740 5.080 1.429 1.00 0.00 C ATOM 465 CD GLU A 44 9.224 5.360 1.721 1.00 0.00 C ATOM 466 OE1 GLU A 44 10.082 4.562 1.287 1.00 0.00 O ATOM 467 OE2 GLU A 44 9.542 6.375 2.381 1.00 0.00 O ATOM 0 H GLU A 44 5.484 1.599 2.590 1.00 0.00 H new ATOM 0 HA GLU A 44 5.088 4.490 2.070 1.00 0.00 H new ATOM 0 HB2 GLU A 44 7.203 4.229 3.340 1.00 0.00 H new ATOM 0 HB3 GLU A 44 7.769 3.052 2.172 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.626 4.825 0.375 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.165 5.990 1.600 1.00 0.00 H new ATOM 474 N PHE A 45 5.161 3.988 -0.419 1.00 0.00 N ATOM 475 CA PHE A 45 5.050 3.667 -1.844 1.00 0.00 C ATOM 476 C PHE A 45 6.446 3.509 -2.445 1.00 0.00 C ATOM 477 O PHE A 45 7.252 4.438 -2.407 1.00 0.00 O ATOM 478 CB PHE A 45 4.245 4.763 -2.581 1.00 0.00 C ATOM 479 CG PHE A 45 4.015 4.494 -4.072 1.00 0.00 C ATOM 480 CD1 PHE A 45 4.936 4.910 -5.023 1.00 0.00 C ATOM 481 CD2 PHE A 45 2.874 3.843 -4.522 1.00 0.00 C ATOM 482 CE1 PHE A 45 4.732 4.690 -6.367 1.00 0.00 C ATOM 483 CE2 PHE A 45 2.663 3.628 -5.867 1.00 0.00 C ATOM 484 CZ PHE A 45 3.593 4.053 -6.789 1.00 0.00 C ATOM 0 H PHE A 45 4.882 4.942 -0.188 1.00 0.00 H new ATOM 0 HA PHE A 45 4.514 2.725 -1.962 1.00 0.00 H new ATOM 0 HB2 PHE A 45 3.277 4.875 -2.092 1.00 0.00 H new ATOM 0 HB3 PHE A 45 4.768 5.713 -2.473 1.00 0.00 H new ATOM 0 HD1 PHE A 45 5.833 5.418 -4.702 1.00 0.00 H new ATOM 0 HD2 PHE A 45 2.141 3.500 -3.807 1.00 0.00 H new ATOM 0 HE1 PHE A 45 5.467 5.018 -7.087 1.00 0.00 H new ATOM 0 HE2 PHE A 45 1.766 3.125 -6.198 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.426 3.885 -7.843 1.00 0.00 H new ATOM 494 N ARG A 46 6.725 2.318 -2.991 1.00 0.00 N ATOM 495 CA ARG A 46 8.041 2.006 -3.576 1.00 0.00 C ATOM 496 C ARG A 46 7.922 1.960 -5.105 1.00 0.00 C ATOM 497 O ARG A 46 8.731 2.557 -5.817 1.00 0.00 O ATOM 498 CB ARG A 46 8.580 0.654 -3.028 1.00 0.00 C ATOM 499 CG ARG A 46 8.454 0.456 -1.503 1.00 0.00 C ATOM 500 CD ARG A 46 9.004 1.633 -0.680 1.00 0.00 C ATOM 501 NE ARG A 46 10.424 1.928 -0.959 1.00 0.00 N ATOM 502 CZ ARG A 46 11.438 1.809 -0.078 1.00 0.00 C ATOM 503 NH1 ARG A 46 11.247 1.284 1.126 1.00 0.00 N ATOM 504 NH2 ARG A 46 12.651 2.204 -0.422 1.00 0.00 N ATOM 0 H ARG A 46 6.055 1.550 -3.041 1.00 0.00 H new ATOM 0 HA ARG A 46 8.749 2.786 -3.296 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.050 -0.157 -3.527 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.631 0.564 -3.303 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.404 0.306 -1.250 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.983 -0.454 -1.219 1.00 0.00 H new ATOM 0 HD2 ARG A 46 8.408 2.522 -0.887 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.888 1.411 0.381 1.00 0.00 H new ATOM 0 HE ARG A 46 10.658 2.249 -1.898 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.319 0.961 1.400 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.028 1.203 1.777 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.816 2.596 -1.349 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.422 2.117 0.240 1.00 0.00 H new ATOM 518 N GLN A 47 6.888 1.243 -5.580 1.00 0.00 N ATOM 519 CA GLN A 47 6.571 1.091 -7.015 1.00 0.00 C ATOM 520 C GLN A 47 5.184 0.443 -7.166 1.00 0.00 C ATOM 521 O GLN A 47 4.656 -0.136 -6.203 1.00 0.00 O ATOM 522 CB GLN A 47 7.643 0.237 -7.775 1.00 0.00 C ATOM 523 CG GLN A 47 7.680 -1.274 -7.418 1.00 0.00 C ATOM 524 CD GLN A 47 8.132 -1.567 -5.986 1.00 0.00 C ATOM 525 OE1 GLN A 47 7.199 -1.523 -5.044 1.00 0.00 O flip ATOM 526 NE2 GLN A 47 9.315 -1.781 -5.721 1.00 0.00 N flip ATOM 0 H GLN A 47 6.239 0.745 -4.971 1.00 0.00 H new ATOM 0 HA GLN A 47 6.574 2.085 -7.462 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.465 0.334 -8.846 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.627 0.662 -7.576 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.686 -1.696 -7.567 1.00 0.00 H new ATOM 0 HG3 GLN A 47 8.350 -1.784 -8.110 1.00 0.00 H new ATOM 0 HE21 GLN A 47 10.008 -1.809 -6.469 1.00 0.00 H new ATOM 0 HE22 GLN A 47 9.602 -1.931 -4.754 1.00 0.00 H new ATOM 535 N SER A 48 4.633 0.494 -8.385 1.00 0.00 N ATOM 536 CA SER A 48 3.283 -0.003 -8.676 1.00 0.00 C ATOM 537 C SER A 48 3.149 -0.439 -10.133 1.00 0.00 C ATOM 538 O SER A 48 4.111 -0.407 -10.913 1.00 0.00 O ATOM 539 CB SER A 48 2.247 1.095 -8.370 1.00 0.00 C ATOM 540 OG SER A 48 2.417 2.239 -9.194 1.00 0.00 O ATOM 0 H SER A 48 5.111 0.882 -9.198 1.00 0.00 H new ATOM 0 HA SER A 48 3.102 -0.872 -8.043 1.00 0.00 H new ATOM 0 HB2 SER A 48 1.243 0.694 -8.511 1.00 0.00 H new ATOM 0 HB3 SER A 48 2.329 1.388 -7.323 1.00 0.00 H new ATOM 0 HG SER A 48 1.739 2.909 -8.967 1.00 0.00 H new ATOM 546 N ASN A 49 1.935 -0.885 -10.461 1.00 0.00 N ATOM 547 CA ASN A 49 1.483 -1.132 -11.829 1.00 0.00 C ATOM 548 C ASN A 49 0.237 -0.246 -12.051 1.00 0.00 C ATOM 549 O ASN A 49 -0.725 -0.333 -11.279 1.00 0.00 O ATOM 550 CB ASN A 49 1.152 -2.638 -12.023 1.00 0.00 C ATOM 551 CG ASN A 49 2.297 -3.574 -11.616 1.00 0.00 C ATOM 552 OD1 ASN A 49 3.147 -3.936 -12.426 1.00 0.00 O ATOM 553 ND2 ASN A 49 2.321 -3.969 -10.350 1.00 0.00 N ATOM 0 H ASN A 49 1.221 -1.090 -9.762 1.00 0.00 H new ATOM 0 HA ASN A 49 2.257 -0.885 -12.556 1.00 0.00 H new ATOM 0 HB2 ASN A 49 0.266 -2.885 -11.438 1.00 0.00 H new ATOM 0 HB3 ASN A 49 0.903 -2.815 -13.069 1.00 0.00 H new ATOM 0 HD21 ASN A 49 3.060 -4.591 -10.024 1.00 0.00 H new ATOM 0 HD22 ASN A 49 1.600 -3.650 -9.703 1.00 0.00 H new ATOM 600 N PRO A 53 -3.781 -3.945 -10.558 1.00 0.00 N ATOM 601 CA PRO A 53 -4.021 -3.379 -9.204 1.00 0.00 C ATOM 602 C PRO A 53 -2.967 -3.652 -8.054 1.00 0.00 C ATOM 603 O PRO A 53 -2.885 -2.803 -7.152 1.00 0.00 O ATOM 604 CB PRO A 53 -5.438 -3.891 -8.833 1.00 0.00 C ATOM 605 CG PRO A 53 -5.644 -5.109 -9.683 1.00 0.00 C ATOM 606 CD PRO A 53 -4.891 -4.851 -10.974 1.00 0.00 C ATOM 0 HA PRO A 53 -3.915 -2.296 -9.271 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -5.505 -4.134 -7.772 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -6.197 -3.135 -9.036 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -5.267 -6.002 -9.183 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -6.704 -5.275 -9.876 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -4.512 -5.776 -11.409 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -5.530 -4.384 -11.724 1.00 0.00 H new ATOM 614 N PRO A 54 -2.171 -4.789 -7.996 1.00 0.00 N ATOM 615 CA PRO A 54 -1.160 -4.976 -6.917 1.00 0.00 C ATOM 616 C PRO A 54 -0.025 -3.917 -6.957 1.00 0.00 C ATOM 617 O PRO A 54 0.824 -3.911 -7.857 1.00 0.00 O ATOM 618 CB PRO A 54 -0.623 -6.417 -7.144 1.00 0.00 C ATOM 619 CG PRO A 54 -0.907 -6.692 -8.586 1.00 0.00 C ATOM 620 CD PRO A 54 -2.206 -5.978 -8.881 1.00 0.00 C ATOM 0 HA PRO A 54 -1.599 -4.844 -5.928 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.443 -6.483 -6.929 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.124 -7.135 -6.495 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.102 -6.323 -9.222 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.996 -7.762 -8.772 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -2.275 -5.692 -9.931 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -3.067 -6.611 -8.666 1.00 0.00 H new ATOM 628 N VAL A 55 -0.081 -2.977 -5.999 1.00 0.00 N ATOM 629 CA VAL A 55 1.030 -2.055 -5.690 1.00 0.00 C ATOM 630 C VAL A 55 1.856 -2.626 -4.525 1.00 0.00 C ATOM 631 O VAL A 55 1.300 -3.069 -3.513 1.00 0.00 O ATOM 632 CB VAL A 55 0.538 -0.596 -5.349 1.00 0.00 C ATOM 633 CG1 VAL A 55 -0.642 -0.600 -4.355 1.00 0.00 C ATOM 634 CG2 VAL A 55 1.708 0.287 -4.824 1.00 0.00 C ATOM 0 H VAL A 55 -0.903 -2.833 -5.412 1.00 0.00 H new ATOM 0 HA VAL A 55 1.647 -1.972 -6.585 1.00 0.00 H new ATOM 0 HB VAL A 55 0.175 -0.158 -6.279 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -0.948 0.426 -4.149 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -1.479 -1.149 -4.786 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -0.334 -1.080 -3.426 1.00 0.00 H new ATOM 0 HG21 VAL A 55 1.336 1.286 -4.598 1.00 0.00 H new ATOM 0 HG22 VAL A 55 2.123 -0.159 -3.920 1.00 0.00 H new ATOM 0 HG23 VAL A 55 2.485 0.352 -5.586 1.00 0.00 H new ATOM 644 N GLN A 56 3.185 -2.634 -4.696 1.00 0.00 N ATOM 645 CA GLN A 56 4.113 -3.090 -3.662 1.00 0.00 C ATOM 646 C GLN A 56 4.552 -1.880 -2.807 1.00 0.00 C ATOM 647 O GLN A 56 5.061 -0.873 -3.323 1.00 0.00 O ATOM 648 CB GLN A 56 5.341 -3.815 -4.273 1.00 0.00 C ATOM 649 CG GLN A 56 5.070 -5.115 -5.057 1.00 0.00 C ATOM 650 CD GLN A 56 4.351 -4.895 -6.394 1.00 0.00 C ATOM 651 OE1 GLN A 56 4.983 -4.618 -7.409 1.00 0.00 O ATOM 652 NE2 GLN A 56 3.033 -5.033 -6.408 1.00 0.00 N ATOM 0 H GLN A 56 3.642 -2.325 -5.554 1.00 0.00 H new ATOM 0 HA GLN A 56 3.603 -3.816 -3.029 1.00 0.00 H new ATOM 0 HB2 GLN A 56 5.849 -3.118 -4.939 1.00 0.00 H new ATOM 0 HB3 GLN A 56 6.035 -4.046 -3.464 1.00 0.00 H new ATOM 0 HG2 GLN A 56 6.018 -5.619 -5.244 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.470 -5.783 -4.438 1.00 0.00 H new ATOM 0 HE21 GLN A 56 2.535 -5.264 -5.548 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.516 -4.909 -7.279 1.00 0.00 H new ATOM 661 N VAL A 57 4.342 -2.008 -1.496 1.00 0.00 N ATOM 662 CA VAL A 57 4.577 -0.952 -0.492 1.00 0.00 C ATOM 663 C VAL A 57 5.314 -1.568 0.704 1.00 0.00 C ATOM 664 O VAL A 57 5.012 -2.692 1.099 1.00 0.00 O ATOM 665 CB VAL A 57 3.211 -0.284 -0.031 1.00 0.00 C ATOM 666 CG1 VAL A 57 2.889 0.979 -0.852 1.00 0.00 C ATOM 667 CG2 VAL A 57 2.039 -1.285 -0.131 1.00 0.00 C ATOM 0 H VAL A 57 3.993 -2.873 -1.084 1.00 0.00 H new ATOM 0 HA VAL A 57 5.187 -0.163 -0.933 1.00 0.00 H new ATOM 0 HB VAL A 57 3.338 0.008 1.011 1.00 0.00 H new ATOM 0 HG11 VAL A 57 1.948 1.407 -0.507 1.00 0.00 H new ATOM 0 HG12 VAL A 57 3.688 1.709 -0.724 1.00 0.00 H new ATOM 0 HG13 VAL A 57 2.803 0.716 -1.906 1.00 0.00 H new ATOM 0 HG21 VAL A 57 1.118 -0.800 0.191 1.00 0.00 H new ATOM 0 HG22 VAL A 57 1.932 -1.618 -1.163 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.239 -2.145 0.509 1.00 0.00 H new ATOM 677 N PHE A 58 6.300 -0.827 1.244 1.00 0.00 N ATOM 678 CA PHE A 58 7.162 -1.295 2.350 1.00 0.00 C ATOM 679 C PHE A 58 6.436 -1.106 3.688 1.00 0.00 C ATOM 680 O PHE A 58 6.314 0.019 4.170 1.00 0.00 O ATOM 681 CB PHE A 58 8.502 -0.500 2.331 1.00 0.00 C ATOM 682 CG PHE A 58 9.521 -0.890 3.409 1.00 0.00 C ATOM 683 CD1 PHE A 58 10.395 -1.957 3.211 1.00 0.00 C ATOM 684 CD2 PHE A 58 9.614 -0.180 4.613 1.00 0.00 C ATOM 685 CE1 PHE A 58 11.322 -2.304 4.176 1.00 0.00 C ATOM 686 CE2 PHE A 58 10.539 -0.532 5.578 1.00 0.00 C ATOM 687 CZ PHE A 58 11.394 -1.594 5.358 1.00 0.00 C ATOM 0 H PHE A 58 6.523 0.116 0.926 1.00 0.00 H new ATOM 0 HA PHE A 58 7.381 -2.355 2.225 1.00 0.00 H new ATOM 0 HB2 PHE A 58 8.967 -0.630 1.354 1.00 0.00 H new ATOM 0 HB3 PHE A 58 8.276 0.561 2.438 1.00 0.00 H new ATOM 0 HD1 PHE A 58 10.348 -2.521 2.291 1.00 0.00 H new ATOM 0 HD2 PHE A 58 8.953 0.655 4.790 1.00 0.00 H new ATOM 0 HE1 PHE A 58 11.992 -3.133 4.005 1.00 0.00 H new ATOM 0 HE2 PHE A 58 10.593 0.023 6.503 1.00 0.00 H new ATOM 0 HZ PHE A 58 12.119 -1.869 6.110 1.00 0.00 H new ATOM 697 N TRP A 59 5.988 -2.220 4.276 1.00 0.00 N ATOM 698 CA TRP A 59 5.233 -2.236 5.542 1.00 0.00 C ATOM 699 C TRP A 59 6.171 -2.444 6.723 1.00 0.00 C ATOM 700 O TRP A 59 6.992 -3.361 6.706 1.00 0.00 O ATOM 701 CB TRP A 59 4.176 -3.356 5.503 1.00 0.00 C ATOM 702 CG TRP A 59 3.187 -3.166 4.392 1.00 0.00 C ATOM 703 CD1 TRP A 59 3.153 -3.821 3.197 1.00 0.00 C ATOM 704 CD2 TRP A 59 2.109 -2.228 4.375 1.00 0.00 C ATOM 705 NE1 TRP A 59 2.106 -3.363 2.448 1.00 0.00 N ATOM 706 CE2 TRP A 59 1.457 -2.371 3.153 1.00 0.00 C ATOM 707 CE3 TRP A 59 1.643 -1.274 5.283 1.00 0.00 C ATOM 708 CZ2 TRP A 59 0.347 -1.600 2.816 1.00 0.00 C ATOM 709 CZ3 TRP A 59 0.550 -0.511 4.949 1.00 0.00 C ATOM 710 CH2 TRP A 59 -0.084 -0.671 3.720 1.00 0.00 C ATOM 0 H TRP A 59 6.139 -3.150 3.885 1.00 0.00 H new ATOM 0 HA TRP A 59 4.734 -1.274 5.664 1.00 0.00 H new ATOM 0 HB2 TRP A 59 4.674 -4.318 5.383 1.00 0.00 H new ATOM 0 HB3 TRP A 59 3.647 -3.387 6.456 1.00 0.00 H new ATOM 0 HD1 TRP A 59 3.849 -4.587 2.889 1.00 0.00 H new ATOM 0 HE1 TRP A 59 1.847 -3.699 1.520 1.00 0.00 H new ATOM 0 HE3 TRP A 59 2.135 -1.138 6.235 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 -0.157 -1.732 1.870 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 0.178 0.222 5.649 1.00 0.00 H new ATOM 0 HH2 TRP A 59 -0.933 -0.049 3.477 1.00 0.00 H new ATOM 721 N GLN A 60 6.034 -1.580 7.739 1.00 0.00 N ATOM 722 CA GLN A 60 6.878 -1.613 8.942 1.00 0.00 C ATOM 723 C GLN A 60 6.568 -2.825 9.849 1.00 0.00 C ATOM 724 O GLN A 60 7.450 -3.255 10.599 1.00 0.00 O ATOM 725 CB GLN A 60 6.744 -0.286 9.734 1.00 0.00 C ATOM 726 CG GLN A 60 5.313 0.072 10.160 1.00 0.00 C ATOM 727 CD GLN A 60 5.233 1.281 11.078 1.00 0.00 C ATOM 728 OE1 GLN A 60 5.093 2.421 10.634 1.00 0.00 O ATOM 729 NE2 GLN A 60 5.352 1.033 12.367 1.00 0.00 N ATOM 0 H GLN A 60 5.334 -0.838 7.750 1.00 0.00 H new ATOM 0 HA GLN A 60 7.909 -1.725 8.608 1.00 0.00 H new ATOM 0 HB2 GLN A 60 7.368 -0.348 10.626 1.00 0.00 H new ATOM 0 HB3 GLN A 60 7.139 0.526 9.124 1.00 0.00 H new ATOM 0 HG2 GLN A 60 4.715 0.263 9.269 1.00 0.00 H new ATOM 0 HG3 GLN A 60 4.868 -0.786 10.664 1.00 0.00 H new ATOM 0 HE21 GLN A 60 5.466 0.073 12.693 1.00 0.00 H new ATOM 0 HE22 GLN A 60 5.330 1.801 13.038 1.00 0.00 H new ATOM 738 N SER A 61 5.321 -3.356 9.789 1.00 0.00 N ATOM 739 CA SER A 61 4.904 -4.517 10.624 1.00 0.00 C ATOM 740 C SER A 61 5.731 -5.773 10.293 1.00 0.00 C ATOM 741 O SER A 61 6.230 -6.465 11.192 1.00 0.00 O ATOM 742 CB SER A 61 3.403 -4.833 10.420 1.00 0.00 C ATOM 743 OG SER A 61 2.969 -5.924 11.222 1.00 0.00 O ATOM 0 H SER A 61 4.588 -3.002 9.175 1.00 0.00 H new ATOM 0 HA SER A 61 5.079 -4.241 11.664 1.00 0.00 H new ATOM 0 HB2 SER A 61 2.812 -3.950 10.661 1.00 0.00 H new ATOM 0 HB3 SER A 61 3.221 -5.062 9.370 1.00 0.00 H new ATOM 0 HG SER A 61 2.016 -6.088 11.063 1.00 0.00 H new ATOM 749 N THR A 62 5.887 -6.029 8.984 1.00 0.00 N ATOM 750 CA THR A 62 6.624 -7.189 8.456 1.00 0.00 C ATOM 751 C THR A 62 8.058 -6.773 8.040 1.00 0.00 C ATOM 752 O THR A 62 8.915 -7.632 7.775 1.00 0.00 O ATOM 753 CB THR A 62 5.854 -7.835 7.247 1.00 0.00 C ATOM 754 OG1 THR A 62 6.558 -8.990 6.764 1.00 0.00 O ATOM 755 CG2 THR A 62 5.630 -6.838 6.090 1.00 0.00 C ATOM 0 H THR A 62 5.501 -5.430 8.254 1.00 0.00 H new ATOM 0 HA THR A 62 6.700 -7.938 9.244 1.00 0.00 H new ATOM 0 HB THR A 62 4.873 -8.132 7.619 1.00 0.00 H new ATOM 0 HG1 THR A 62 6.211 -9.240 5.882 1.00 0.00 H new ATOM 0 HG21 THR A 62 5.094 -7.334 5.281 1.00 0.00 H new ATOM 0 HG22 THR A 62 5.044 -5.991 6.448 1.00 0.00 H new ATOM 0 HG23 THR A 62 6.593 -6.483 5.724 1.00 0.00 H new ATOM 763 N GLY A 63 8.295 -5.443 7.981 1.00 0.00 N ATOM 764 CA GLY A 63 9.605 -4.873 7.642 1.00 0.00 C ATOM 765 C GLY A 63 10.032 -5.105 6.195 1.00 0.00 C ATOM 766 O GLY A 63 11.233 -5.058 5.892 1.00 0.00 O ATOM 0 H GLY A 63 7.579 -4.741 8.168 1.00 0.00 H new ATOM 0 HA2 GLY A 63 9.583 -3.800 7.835 1.00 0.00 H new ATOM 0 HA3 GLY A 63 10.358 -5.301 8.304 1.00 0.00 H new ATOM 770 N ARG A 64 9.059 -5.357 5.295 1.00 0.00 N ATOM 771 CA ARG A 64 9.340 -5.634 3.873 1.00 0.00 C ATOM 772 C ARG A 64 8.173 -5.196 2.982 1.00 0.00 C ATOM 773 O ARG A 64 7.099 -4.836 3.472 1.00 0.00 O ATOM 774 CB ARG A 64 9.677 -7.139 3.698 1.00 0.00 C ATOM 775 CG ARG A 64 8.540 -8.118 4.082 1.00 0.00 C ATOM 776 CD ARG A 64 9.073 -9.495 4.510 1.00 0.00 C ATOM 777 NE ARG A 64 8.013 -10.507 4.666 1.00 0.00 N ATOM 778 CZ ARG A 64 8.152 -11.689 5.296 1.00 0.00 C ATOM 779 NH1 ARG A 64 9.304 -12.046 5.866 1.00 0.00 N ATOM 780 NH2 ARG A 64 7.123 -12.512 5.366 1.00 0.00 N ATOM 0 H ARG A 64 8.067 -5.374 5.531 1.00 0.00 H new ATOM 0 HA ARG A 64 10.204 -5.051 3.556 1.00 0.00 H new ATOM 0 HB2 ARG A 64 9.951 -7.315 2.658 1.00 0.00 H new ATOM 0 HB3 ARG A 64 10.554 -7.371 4.302 1.00 0.00 H new ATOM 0 HG2 ARG A 64 7.954 -7.689 4.895 1.00 0.00 H new ATOM 0 HG3 ARG A 64 7.867 -8.240 3.234 1.00 0.00 H new ATOM 0 HD2 ARG A 64 9.793 -9.844 3.770 1.00 0.00 H new ATOM 0 HD3 ARG A 64 9.609 -9.392 5.453 1.00 0.00 H new ATOM 0 HE ARG A 64 7.100 -10.295 4.264 1.00 0.00 H new ATOM 0 HH11 ARG A 64 10.107 -11.418 5.831 1.00 0.00 H new ATOM 0 HH12 ARG A 64 9.382 -12.947 6.337 1.00 0.00 H new ATOM 0 HH21 ARG A 64 6.231 -12.251 4.945 1.00 0.00 H new ATOM 0 HH22 ARG A 64 7.219 -13.409 5.841 1.00 0.00 H new ATOM 794 N THR A 65 8.405 -5.264 1.671 1.00 0.00 N ATOM 795 CA THR A 65 7.474 -4.805 0.648 1.00 0.00 C ATOM 796 C THR A 65 6.467 -5.927 0.344 1.00 0.00 C ATOM 797 O THR A 65 6.859 -7.101 0.291 1.00 0.00 O ATOM 798 CB THR A 65 8.288 -4.435 -0.650 1.00 0.00 C ATOM 799 OG1 THR A 65 9.629 -4.054 -0.295 1.00 0.00 O ATOM 800 CG2 THR A 65 7.661 -3.271 -1.409 1.00 0.00 C ATOM 0 H THR A 65 9.267 -5.649 1.285 1.00 0.00 H new ATOM 0 HA THR A 65 6.931 -3.926 0.995 1.00 0.00 H new ATOM 0 HB THR A 65 8.283 -5.319 -1.288 1.00 0.00 H new ATOM 0 HG1 THR A 65 10.130 -3.827 -1.106 1.00 0.00 H new ATOM 0 HG21 THR A 65 8.256 -3.052 -2.296 1.00 0.00 H new ATOM 0 HG22 THR A 65 6.647 -3.536 -1.709 1.00 0.00 H new ATOM 0 HG23 THR A 65 7.631 -2.391 -0.766 1.00 0.00 H new ATOM 808 N TYR A 66 5.179 -5.577 0.157 1.00 0.00 N ATOM 809 CA TYR A 66 4.130 -6.577 -0.109 1.00 0.00 C ATOM 810 C TYR A 66 3.075 -6.028 -1.082 1.00 0.00 C ATOM 811 O TYR A 66 2.868 -4.810 -1.180 1.00 0.00 O ATOM 812 CB TYR A 66 3.468 -7.036 1.225 1.00 0.00 C ATOM 813 CG TYR A 66 2.858 -8.445 1.164 1.00 0.00 C ATOM 814 CD1 TYR A 66 3.693 -9.560 1.144 1.00 0.00 C ATOM 815 CD2 TYR A 66 1.475 -8.672 1.122 1.00 0.00 C ATOM 816 CE1 TYR A 66 3.188 -10.837 1.086 1.00 0.00 C ATOM 817 CE2 TYR A 66 0.967 -9.957 1.065 1.00 0.00 C ATOM 818 CZ TYR A 66 1.830 -11.034 1.045 1.00 0.00 C ATOM 819 OH TYR A 66 1.336 -12.315 0.982 1.00 0.00 O ATOM 0 H TYR A 66 4.843 -4.614 0.185 1.00 0.00 H new ATOM 0 HA TYR A 66 4.596 -7.442 -0.580 1.00 0.00 H new ATOM 0 HB2 TYR A 66 4.215 -7.008 2.018 1.00 0.00 H new ATOM 0 HB3 TYR A 66 2.688 -6.324 1.496 1.00 0.00 H new ATOM 0 HD1 TYR A 66 4.763 -9.417 1.175 1.00 0.00 H new ATOM 0 HD2 TYR A 66 0.797 -7.832 1.134 1.00 0.00 H new ATOM 0 HE1 TYR A 66 3.858 -11.684 1.073 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -0.101 -10.117 1.036 1.00 0.00 H new ATOM 0 HH TYR A 66 1.954 -12.927 1.434 1.00 0.00 H new ATOM 829 N TRP A 67 2.408 -6.966 -1.771 1.00 0.00 N ATOM 830 CA TRP A 67 1.392 -6.696 -2.796 1.00 0.00 C ATOM 831 C TRP A 67 0.059 -6.364 -2.115 1.00 0.00 C ATOM 832 O TRP A 67 -0.448 -7.166 -1.320 1.00 0.00 O ATOM 833 CB TRP A 67 1.237 -7.951 -3.708 1.00 0.00 C ATOM 834 CG TRP A 67 2.539 -8.442 -4.302 1.00 0.00 C ATOM 835 CD1 TRP A 67 3.078 -8.082 -5.497 1.00 0.00 C ATOM 836 CD2 TRP A 67 3.461 -9.383 -3.720 1.00 0.00 C ATOM 837 NE1 TRP A 67 4.276 -8.710 -5.687 1.00 0.00 N ATOM 838 CE2 TRP A 67 4.531 -9.520 -4.617 1.00 0.00 C ATOM 839 CE3 TRP A 67 3.483 -10.118 -2.529 1.00 0.00 C ATOM 840 CZ2 TRP A 67 5.617 -10.349 -4.362 1.00 0.00 C ATOM 841 CZ3 TRP A 67 4.557 -10.947 -2.278 1.00 0.00 C ATOM 842 CH2 TRP A 67 5.613 -11.058 -3.193 1.00 0.00 C ATOM 0 H TRP A 67 2.566 -7.963 -1.625 1.00 0.00 H new ATOM 0 HA TRP A 67 1.696 -5.847 -3.408 1.00 0.00 H new ATOM 0 HB2 TRP A 67 0.787 -8.757 -3.127 1.00 0.00 H new ATOM 0 HB3 TRP A 67 0.545 -7.717 -4.517 1.00 0.00 H new ATOM 0 HD1 TRP A 67 2.623 -7.397 -6.197 1.00 0.00 H new ATOM 0 HE1 TRP A 67 4.883 -8.593 -6.498 1.00 0.00 H new ATOM 0 HE3 TRP A 67 2.673 -10.038 -1.819 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 6.435 -10.430 -5.062 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 4.584 -11.519 -1.362 1.00 0.00 H new ATOM 0 HH2 TRP A 67 6.440 -11.716 -2.970 1.00 0.00 H new ATOM 853 N VAL A 68 -0.475 -5.160 -2.385 1.00 0.00 N ATOM 854 CA VAL A 68 -1.788 -4.723 -1.868 1.00 0.00 C ATOM 855 C VAL A 68 -2.630 -4.141 -3.018 1.00 0.00 C ATOM 856 O VAL A 68 -2.092 -3.760 -4.062 1.00 0.00 O ATOM 857 CB VAL A 68 -1.669 -3.676 -0.678 1.00 0.00 C ATOM 858 CG1 VAL A 68 -0.703 -4.171 0.430 1.00 0.00 C ATOM 859 CG2 VAL A 68 -1.289 -2.269 -1.179 1.00 0.00 C ATOM 0 H VAL A 68 -0.011 -4.462 -2.966 1.00 0.00 H new ATOM 0 HA VAL A 68 -2.282 -5.602 -1.455 1.00 0.00 H new ATOM 0 HB VAL A 68 -2.659 -3.595 -0.230 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -0.649 -3.427 1.225 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -1.070 -5.113 0.838 1.00 0.00 H new ATOM 0 HG13 VAL A 68 0.290 -4.322 0.006 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -1.219 -1.587 -0.331 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -0.327 -2.312 -1.690 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -2.052 -1.911 -1.871 1.00 0.00 H new ATOM 869 N HIS A 69 -3.947 -4.073 -2.804 1.00 0.00 N ATOM 870 CA HIS A 69 -4.914 -3.567 -3.798 1.00 0.00 C ATOM 871 C HIS A 69 -5.157 -2.069 -3.537 1.00 0.00 C ATOM 872 O HIS A 69 -5.178 -1.655 -2.381 1.00 0.00 O ATOM 873 CB HIS A 69 -6.230 -4.382 -3.672 1.00 0.00 C ATOM 874 CG HIS A 69 -7.255 -4.132 -4.743 1.00 0.00 C ATOM 875 ND1 HIS A 69 -7.278 -4.824 -5.932 1.00 0.00 N ATOM 876 CD2 HIS A 69 -8.316 -3.299 -4.780 1.00 0.00 C ATOM 877 CE1 HIS A 69 -8.308 -4.429 -6.650 1.00 0.00 C ATOM 878 NE2 HIS A 69 -8.955 -3.502 -5.974 1.00 0.00 N ATOM 0 H HIS A 69 -4.382 -4.369 -1.930 1.00 0.00 H new ATOM 0 HA HIS A 69 -4.530 -3.682 -4.812 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -5.981 -5.443 -3.674 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -6.681 -4.162 -2.704 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -8.608 -2.601 -4.010 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -8.577 -4.802 -7.627 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -9.794 -3.015 -6.288 1.00 0.00 H new ATOM 887 N TRP A 70 -5.381 -1.280 -4.611 1.00 0.00 N ATOM 888 CA TRP A 70 -5.551 0.197 -4.522 1.00 0.00 C ATOM 889 C TRP A 70 -6.752 0.602 -3.637 1.00 0.00 C ATOM 890 O TRP A 70 -6.638 1.489 -2.795 1.00 0.00 O ATOM 891 CB TRP A 70 -5.753 0.812 -5.923 1.00 0.00 C ATOM 892 CG TRP A 70 -4.596 0.654 -6.866 1.00 0.00 C ATOM 893 CD1 TRP A 70 -4.526 -0.159 -7.957 1.00 0.00 C ATOM 894 CD2 TRP A 70 -3.351 1.355 -6.807 1.00 0.00 C ATOM 895 NE1 TRP A 70 -3.310 -0.023 -8.570 1.00 0.00 N ATOM 896 CE2 TRP A 70 -2.574 0.908 -7.887 1.00 0.00 C ATOM 897 CE3 TRP A 70 -2.822 2.324 -5.942 1.00 0.00 C ATOM 898 CZ2 TRP A 70 -1.294 1.385 -8.118 1.00 0.00 C ATOM 899 CZ3 TRP A 70 -1.550 2.796 -6.178 1.00 0.00 C ATOM 900 CH2 TRP A 70 -0.802 2.332 -7.259 1.00 0.00 C ATOM 0 H TRP A 70 -5.450 -1.642 -5.562 1.00 0.00 H new ATOM 0 HA TRP A 70 -4.637 0.578 -4.067 1.00 0.00 H new ATOM 0 HB2 TRP A 70 -6.635 0.359 -6.377 1.00 0.00 H new ATOM 0 HB3 TRP A 70 -5.964 1.875 -5.808 1.00 0.00 H new ATOM 0 HD1 TRP A 70 -5.316 -0.816 -8.290 1.00 0.00 H new ATOM 0 HE1 TRP A 70 -3.003 -0.531 -9.399 1.00 0.00 H new ATOM 0 HE3 TRP A 70 -3.400 2.693 -5.108 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 -0.704 1.023 -8.947 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 -1.126 3.536 -5.516 1.00 0.00 H new ATOM 0 HH2 TRP A 70 0.189 2.729 -7.423 1.00 0.00 H new ATOM 911 N HIS A 71 -7.907 -0.057 -3.860 1.00 0.00 N ATOM 912 CA HIS A 71 -9.168 0.243 -3.132 1.00 0.00 C ATOM 913 C HIS A 71 -9.102 -0.269 -1.676 1.00 0.00 C ATOM 914 O HIS A 71 -9.856 0.180 -0.810 1.00 0.00 O ATOM 915 CB HIS A 71 -10.379 -0.371 -3.891 1.00 0.00 C ATOM 916 CG HIS A 71 -11.728 0.050 -3.362 1.00 0.00 C ATOM 917 ND1 HIS A 71 -12.464 -0.705 -2.475 1.00 0.00 N ATOM 918 CD2 HIS A 71 -12.467 1.160 -3.604 1.00 0.00 C ATOM 919 CE1 HIS A 71 -13.591 -0.082 -2.192 1.00 0.00 C ATOM 920 NE2 HIS A 71 -13.616 1.050 -2.867 1.00 0.00 N ATOM 0 H HIS A 71 -7.998 -0.808 -4.544 1.00 0.00 H new ATOM 0 HA HIS A 71 -9.299 1.324 -3.091 1.00 0.00 H new ATOM 0 HB2 HIS A 71 -10.312 -0.092 -4.943 1.00 0.00 H new ATOM 0 HB3 HIS A 71 -10.308 -1.458 -3.845 1.00 0.00 H new ATOM 0 HD2 HIS A 71 -12.200 1.978 -4.256 1.00 0.00 H new ATOM 0 HE1 HIS A 71 -14.361 -0.438 -1.523 1.00 0.00 H new ATOM 0 HE2 HIS A 71 -14.371 1.735 -2.844 1.00 0.00 H new ATOM 929 N MET A 72 -8.174 -1.205 -1.435 1.00 0.00 N ATOM 930 CA MET A 72 -7.897 -1.777 -0.102 1.00 0.00 C ATOM 931 C MET A 72 -6.675 -1.086 0.545 1.00 0.00 C ATOM 932 O MET A 72 -6.261 -1.450 1.654 1.00 0.00 O ATOM 933 CB MET A 72 -7.667 -3.302 -0.265 1.00 0.00 C ATOM 934 CG MET A 72 -8.888 -4.066 -0.810 1.00 0.00 C ATOM 935 SD MET A 72 -8.489 -5.694 -1.491 1.00 0.00 S ATOM 936 CE MET A 72 -7.501 -6.407 -0.181 1.00 0.00 C ATOM 0 H MET A 72 -7.583 -1.595 -2.169 1.00 0.00 H new ATOM 0 HA MET A 72 -8.744 -1.609 0.563 1.00 0.00 H new ATOM 0 HB2 MET A 72 -6.823 -3.462 -0.936 1.00 0.00 H new ATOM 0 HB3 MET A 72 -7.390 -3.722 0.702 1.00 0.00 H new ATOM 0 HG2 MET A 72 -9.616 -4.187 -0.008 1.00 0.00 H new ATOM 0 HG3 MET A 72 -9.364 -3.465 -1.585 1.00 0.00 H new ATOM 0 HE1 MET A 72 -6.526 -6.695 -0.576 1.00 0.00 H new ATOM 0 HE2 MET A 72 -7.368 -5.674 0.615 1.00 0.00 H new ATOM 0 HE3 MET A 72 -8.005 -7.287 0.217 1.00 0.00 H new ATOM 946 N LEU A 73 -6.124 -0.080 -0.160 1.00 0.00 N ATOM 947 CA LEU A 73 -5.007 0.751 0.309 1.00 0.00 C ATOM 948 C LEU A 73 -5.515 2.170 0.577 1.00 0.00 C ATOM 949 O LEU A 73 -6.249 2.742 -0.234 1.00 0.00 O ATOM 950 CB LEU A 73 -3.860 0.790 -0.747 1.00 0.00 C ATOM 951 CG LEU A 73 -2.579 1.589 -0.342 1.00 0.00 C ATOM 952 CD1 LEU A 73 -1.902 0.958 0.892 1.00 0.00 C ATOM 953 CD2 LEU A 73 -1.598 1.732 -1.533 1.00 0.00 C ATOM 0 H LEU A 73 -6.452 0.180 -1.090 1.00 0.00 H new ATOM 0 HA LEU A 73 -4.608 0.319 1.227 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -3.567 -0.235 -0.974 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -4.256 1.220 -1.667 1.00 0.00 H new ATOM 0 HG LEU A 73 -2.886 2.597 -0.065 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -1.013 1.533 1.153 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -2.597 0.964 1.731 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -1.616 -0.069 0.665 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -0.719 2.293 -1.215 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -1.293 0.743 -1.874 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -2.091 2.261 -2.349 1.00 0.00 H new ATOM 965 N GLU A 74 -5.123 2.713 1.725 1.00 0.00 N ATOM 966 CA GLU A 74 -5.372 4.106 2.102 1.00 0.00 C ATOM 967 C GLU A 74 -4.046 4.873 2.013 1.00 0.00 C ATOM 968 O GLU A 74 -2.973 4.271 2.119 1.00 0.00 O ATOM 969 CB GLU A 74 -5.941 4.167 3.551 1.00 0.00 C ATOM 970 CG GLU A 74 -6.308 5.576 4.053 1.00 0.00 C ATOM 971 CD GLU A 74 -6.823 5.578 5.500 1.00 0.00 C ATOM 972 OE1 GLU A 74 -7.997 5.214 5.720 1.00 0.00 O ATOM 973 OE2 GLU A 74 -6.058 5.925 6.426 1.00 0.00 O ATOM 0 H GLU A 74 -4.613 2.189 2.436 1.00 0.00 H new ATOM 0 HA GLU A 74 -6.103 4.556 1.430 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -6.830 3.538 3.602 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -5.206 3.736 4.231 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -5.432 6.221 3.983 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -7.070 6.002 3.401 1.00 0.00 H new ATOM 980 N ILE A 75 -4.116 6.186 1.760 1.00 0.00 N ATOM 981 CA ILE A 75 -2.966 7.097 1.925 1.00 0.00 C ATOM 982 C ILE A 75 -3.228 8.059 3.092 1.00 0.00 C ATOM 983 O ILE A 75 -4.344 8.570 3.252 1.00 0.00 O ATOM 984 CB ILE A 75 -2.619 7.899 0.616 1.00 0.00 C ATOM 985 CG1 ILE A 75 -3.868 8.642 0.038 1.00 0.00 C ATOM 986 CG2 ILE A 75 -1.985 6.962 -0.431 1.00 0.00 C ATOM 987 CD1 ILE A 75 -3.595 9.469 -1.209 1.00 0.00 C ATOM 0 H ILE A 75 -4.965 6.649 1.436 1.00 0.00 H new ATOM 0 HA ILE A 75 -2.096 6.478 2.144 1.00 0.00 H new ATOM 0 HB ILE A 75 -1.891 8.668 0.876 1.00 0.00 H new ATOM 0 HG12 ILE A 75 -4.638 7.905 -0.192 1.00 0.00 H new ATOM 0 HG13 ILE A 75 -4.274 9.296 0.810 1.00 0.00 H new ATOM 0 HG21 ILE A 75 -1.750 7.529 -1.332 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -1.071 6.529 -0.025 1.00 0.00 H new ATOM 0 HG23 ILE A 75 -2.686 6.164 -0.677 1.00 0.00 H new ATOM 0 HD11 ILE A 75 -4.518 9.947 -1.538 1.00 0.00 H new ATOM 0 HD12 ILE A 75 -2.851 10.233 -0.983 1.00 0.00 H new ATOM 0 HD13 ILE A 75 -3.220 8.820 -2.001 1.00 0.00 H new