USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 450 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 CYS SG : rot 52:sc= 0.00427 USER MOD Set 1.2: A 37 GLN :FLIP amide:sc= -0.121 F(o=-2!,f=-0.12) USER MOD Set 2.1: A 3 GLN : amide:sc= -0.425 K(o=-1.1,f=-3.1!) USER MOD Set 2.2: A 6 GLN : amide:sc= 0.0658 K(o=-1.1,f=-2.5) USER MOD Set 2.3: A 27 ASN : amide:sc= -0.785 K(o=-1.1,f=-1.9!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0673) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -6.34! C(o=-6.3!,f=-14!) USER MOD Single : A 32 GLN :FLIP amide:sc= 0 F(o=-0.56,f=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 110:sc= 1.6 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= -0.0514 X(o=-0.051,f=-0.28) USER MOD Single : A 47 TYR OH : rot -53:sc= -3.67! USER MOD Single : A 50 SER OG : rot 86:sc= -1.28 USER MOD Single : A 52 HIS : no HD1:sc= -1.06 X(o=-1.1,f=-0.83) USER MOD Single : A 56 THR OG1 : rot 76:sc= 0.749 USER MOD Single : A 58 THR OG1 : rot 99:sc= 1.17 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= -0.557 X(o=-0.56,f=-0.059) USER MOD ----------------------------------------------------------------- ATOM 23 N GLN A 3 10.763 4.603 -3.078 1.00 0.00 N ATOM 24 CA GLN A 3 10.192 4.844 -4.398 1.00 0.00 C ATOM 25 C GLN A 3 8.680 5.026 -4.311 1.00 0.00 C ATOM 26 O GLN A 3 7.941 4.068 -4.083 1.00 0.00 O ATOM 27 CB GLN A 3 10.524 3.684 -5.339 1.00 0.00 C ATOM 28 CG GLN A 3 11.825 3.871 -6.101 1.00 0.00 C ATOM 29 CD GLN A 3 12.289 2.598 -6.781 1.00 0.00 C ATOM 30 OE1 GLN A 3 12.019 1.494 -6.308 1.00 0.00 O ATOM 31 NE2 GLN A 3 12.992 2.745 -7.898 1.00 0.00 N ATOM 0 HA GLN A 3 10.628 5.761 -4.794 1.00 0.00 H new ATOM 0 HB2 GLN A 3 10.581 2.762 -4.760 1.00 0.00 H new ATOM 0 HB3 GLN A 3 9.709 3.562 -6.053 1.00 0.00 H new ATOM 0 HG2 GLN A 3 11.694 4.652 -6.850 1.00 0.00 H new ATOM 0 HG3 GLN A 3 12.598 4.214 -5.414 1.00 0.00 H new ATOM 0 HE21 GLN A 3 13.193 3.679 -8.255 1.00 0.00 H new ATOM 0 HE22 GLN A 3 13.331 1.924 -8.399 1.00 0.00 H new ATOM 40 N ALA A 4 8.227 6.263 -4.492 1.00 0.00 N ATOM 41 CA ALA A 4 6.807 6.573 -4.432 1.00 0.00 C ATOM 42 C ALA A 4 6.133 6.406 -5.793 1.00 0.00 C ATOM 43 O ALA A 4 4.993 6.830 -5.983 1.00 0.00 O ATOM 44 CB ALA A 4 6.600 7.986 -3.910 1.00 0.00 C ATOM 0 H ALA A 4 8.826 7.067 -4.682 1.00 0.00 H new ATOM 0 HA ALA A 4 6.342 5.865 -3.746 1.00 0.00 H new ATOM 0 HB1 ALA A 4 5.533 8.206 -3.870 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.026 8.071 -2.910 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.092 8.695 -4.575 1.00 0.00 H new ATOM 50 N SER A 5 6.838 5.790 -6.739 1.00 0.00 N ATOM 51 CA SER A 5 6.296 5.574 -8.076 1.00 0.00 C ATOM 52 C SER A 5 6.000 4.096 -8.316 1.00 0.00 C ATOM 53 O SER A 5 5.178 3.748 -9.163 1.00 0.00 O ATOM 54 CB SER A 5 7.274 6.089 -9.133 1.00 0.00 C ATOM 55 OG SER A 5 7.200 7.499 -9.253 1.00 0.00 O ATOM 0 H SER A 5 7.784 5.433 -6.604 1.00 0.00 H new ATOM 0 HA SER A 5 5.360 6.128 -8.154 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.290 5.796 -8.866 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.051 5.627 -10.095 1.00 0.00 H new ATOM 0 HG SER A 5 7.836 7.803 -9.934 1.00 0.00 H new ATOM 61 N GLN A 6 6.676 3.229 -7.566 1.00 0.00 N ATOM 62 CA GLN A 6 6.489 1.797 -7.697 1.00 0.00 C ATOM 63 C GLN A 6 5.140 1.361 -7.128 1.00 0.00 C ATOM 64 O GLN A 6 4.715 0.222 -7.319 1.00 0.00 O ATOM 65 CB GLN A 6 7.620 1.050 -6.985 1.00 0.00 C ATOM 66 CG GLN A 6 8.965 1.179 -7.681 1.00 0.00 C ATOM 67 CD GLN A 6 9.239 0.035 -8.638 1.00 0.00 C ATOM 68 OE1 GLN A 6 8.467 -0.213 -9.564 1.00 0.00 O ATOM 69 NE2 GLN A 6 10.343 -0.669 -8.418 1.00 0.00 N ATOM 0 H GLN A 6 7.360 3.501 -6.860 1.00 0.00 H new ATOM 0 HA GLN A 6 6.507 1.552 -8.759 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.709 1.428 -5.966 1.00 0.00 H new ATOM 0 HB3 GLN A 6 7.358 -0.005 -6.912 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.998 2.121 -8.228 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.755 1.218 -6.931 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.955 -0.428 -7.638 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.580 -1.451 -9.029 1.00 0.00 H new ATOM 78 N LEU A 7 4.478 2.270 -6.419 1.00 0.00 N ATOM 79 CA LEU A 7 3.187 1.974 -5.811 1.00 0.00 C ATOM 80 C LEU A 7 2.052 2.700 -6.529 1.00 0.00 C ATOM 81 O LEU A 7 0.885 2.335 -6.384 1.00 0.00 O ATOM 82 CB LEU A 7 3.207 2.365 -4.332 1.00 0.00 C ATOM 83 CG LEU A 7 4.556 2.172 -3.634 1.00 0.00 C ATOM 84 CD1 LEU A 7 4.634 3.020 -2.373 1.00 0.00 C ATOM 85 CD2 LEU A 7 4.777 0.702 -3.307 1.00 0.00 C ATOM 0 H LEU A 7 4.815 3.218 -6.252 1.00 0.00 H new ATOM 0 HA LEU A 7 3.009 0.903 -5.902 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.915 3.411 -4.244 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.454 1.778 -3.806 1.00 0.00 H new ATOM 0 HG LEU A 7 5.345 2.498 -4.312 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.600 2.868 -1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.520 4.072 -2.634 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.838 2.728 -1.688 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.740 0.580 -2.811 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.983 0.353 -2.648 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.767 0.119 -4.228 1.00 0.00 H new ATOM 97 N ALA A 8 2.394 3.729 -7.302 1.00 0.00 N ATOM 98 CA ALA A 8 1.396 4.499 -8.035 1.00 0.00 C ATOM 99 C ALA A 8 0.454 3.586 -8.809 1.00 0.00 C ATOM 100 O ALA A 8 -0.737 3.866 -8.940 1.00 0.00 O ATOM 101 CB ALA A 8 2.073 5.484 -8.975 1.00 0.00 C ATOM 0 H ALA A 8 3.354 4.047 -7.436 1.00 0.00 H new ATOM 0 HA ALA A 8 0.802 5.056 -7.311 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.315 6.051 -9.515 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.696 6.168 -8.398 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.694 4.940 -9.686 1.00 0.00 H new ATOM 107 N VAL A 9 1.004 2.494 -9.316 1.00 0.00 N ATOM 108 CA VAL A 9 0.234 1.527 -10.077 1.00 0.00 C ATOM 109 C VAL A 9 -0.822 0.852 -9.207 1.00 0.00 C ATOM 110 O VAL A 9 -1.834 0.361 -9.707 1.00 0.00 O ATOM 111 CB VAL A 9 1.145 0.452 -10.701 1.00 0.00 C ATOM 112 CG1 VAL A 9 1.898 -0.307 -9.619 1.00 0.00 C ATOM 113 CG2 VAL A 9 0.336 -0.502 -11.569 1.00 0.00 C ATOM 0 H VAL A 9 1.990 2.255 -9.212 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.264 2.076 -10.876 1.00 0.00 H new ATOM 0 HB VAL A 9 1.876 0.951 -11.337 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.535 -1.061 -10.080 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.513 0.388 -9.048 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.185 -0.793 -8.952 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.999 -1.253 -12.000 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.422 -0.994 -10.960 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.148 0.057 -12.370 1.00 0.00 H new ATOM 123 N CYS A 10 -0.575 0.832 -7.903 1.00 0.00 N ATOM 124 CA CYS A 10 -1.499 0.220 -6.954 1.00 0.00 C ATOM 125 C CYS A 10 -2.610 1.193 -6.592 1.00 0.00 C ATOM 126 O CYS A 10 -3.742 0.794 -6.320 1.00 0.00 O ATOM 127 CB CYS A 10 -0.753 -0.190 -5.688 1.00 0.00 C ATOM 128 SG CYS A 10 -1.530 -1.563 -4.776 1.00 0.00 S ATOM 0 H CYS A 10 0.260 1.234 -7.477 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.936 -0.663 -7.420 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.264 -0.476 -5.955 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.678 0.674 -5.028 1.00 0.00 H new ATOM 133 N ALA A 11 -2.265 2.476 -6.588 1.00 0.00 N ATOM 134 CA ALA A 11 -3.214 3.537 -6.259 1.00 0.00 C ATOM 135 C ALA A 11 -4.556 3.312 -6.940 1.00 0.00 C ATOM 136 O ALA A 11 -5.603 3.699 -6.424 1.00 0.00 O ATOM 137 CB ALA A 11 -2.646 4.893 -6.647 1.00 0.00 C ATOM 0 H ALA A 11 -1.327 2.810 -6.811 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.378 3.516 -5.182 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.364 5.674 -6.396 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.717 5.067 -6.105 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.450 4.912 -7.719 1.00 0.00 H new ATOM 143 N SER A 12 -4.511 2.676 -8.101 1.00 0.00 N ATOM 144 CA SER A 12 -5.716 2.386 -8.862 1.00 0.00 C ATOM 145 C SER A 12 -6.739 1.657 -7.995 1.00 0.00 C ATOM 146 O SER A 12 -7.941 1.905 -8.090 1.00 0.00 O ATOM 147 CB SER A 12 -5.378 1.543 -10.093 1.00 0.00 C ATOM 148 OG SER A 12 -6.308 1.770 -11.138 1.00 0.00 O ATOM 0 H SER A 12 -3.649 2.350 -8.538 1.00 0.00 H new ATOM 0 HA SER A 12 -6.148 3.332 -9.189 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.373 1.784 -10.438 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.378 0.486 -9.825 1.00 0.00 H new ATOM 0 HG SER A 12 -6.069 1.221 -11.914 1.00 0.00 H new ATOM 154 N ALA A 13 -6.247 0.757 -7.148 1.00 0.00 N ATOM 155 CA ALA A 13 -7.105 -0.008 -6.260 1.00 0.00 C ATOM 156 C ALA A 13 -7.452 0.789 -5.007 1.00 0.00 C ATOM 157 O ALA A 13 -8.586 0.751 -4.529 1.00 0.00 O ATOM 158 CB ALA A 13 -6.436 -1.322 -5.884 1.00 0.00 C ATOM 0 H ALA A 13 -5.254 0.542 -7.061 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.033 -0.223 -6.789 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.090 -1.886 -5.218 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.246 -1.905 -6.785 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.492 -1.118 -5.379 1.00 0.00 H new ATOM 164 N ILE A 14 -6.469 1.513 -4.479 1.00 0.00 N ATOM 165 CA ILE A 14 -6.674 2.320 -3.282 1.00 0.00 C ATOM 166 C ILE A 14 -7.648 3.464 -3.557 1.00 0.00 C ATOM 167 O ILE A 14 -8.686 3.581 -2.904 1.00 0.00 O ATOM 168 CB ILE A 14 -5.343 2.905 -2.756 1.00 0.00 C ATOM 169 CG1 ILE A 14 -4.398 1.789 -2.304 1.00 0.00 C ATOM 170 CG2 ILE A 14 -5.598 3.871 -1.606 1.00 0.00 C ATOM 171 CD1 ILE A 14 -3.615 1.156 -3.437 1.00 0.00 C ATOM 0 H ILE A 14 -5.524 1.557 -4.861 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.092 1.660 -2.522 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.870 3.450 -3.573 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.698 2.192 -1.572 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.978 1.016 -1.799 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.649 4.272 -1.250 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -6.230 4.689 -1.951 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.097 3.345 -0.793 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.967 0.374 -3.040 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.307 0.722 -4.159 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.007 1.916 -3.928 1.00 0.00 H new ATOM 183 N LEU A 15 -7.299 4.311 -4.520 1.00 0.00 N ATOM 184 CA LEU A 15 -8.133 5.455 -4.878 1.00 0.00 C ATOM 185 C LEU A 15 -9.565 5.026 -5.193 1.00 0.00 C ATOM 186 O LEU A 15 -10.452 5.129 -4.346 1.00 0.00 O ATOM 187 CB LEU A 15 -7.530 6.195 -6.075 1.00 0.00 C ATOM 188 CG LEU A 15 -6.233 6.952 -5.782 1.00 0.00 C ATOM 189 CD1 LEU A 15 -5.659 7.543 -7.060 1.00 0.00 C ATOM 190 CD2 LEU A 15 -6.476 8.042 -4.750 1.00 0.00 C ATOM 0 H LEU A 15 -6.443 4.227 -5.068 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.165 6.126 -4.020 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.340 5.474 -6.870 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.268 6.902 -6.455 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.507 6.248 -5.375 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.737 8.078 -6.832 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.448 6.742 -7.769 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.380 8.234 -7.497 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.543 8.571 -4.553 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.218 8.744 -5.130 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.841 7.593 -3.826 1.00 0.00 H new ATOM 202 N SER A 16 -9.787 4.551 -6.415 1.00 0.00 N ATOM 203 CA SER A 16 -11.114 4.115 -6.836 1.00 0.00 C ATOM 204 C SER A 16 -11.514 2.819 -6.136 1.00 0.00 C ATOM 205 O SER A 16 -12.272 2.834 -5.167 1.00 0.00 O ATOM 206 CB SER A 16 -11.154 3.927 -8.354 1.00 0.00 C ATOM 207 OG SER A 16 -12.362 3.306 -8.760 1.00 0.00 O ATOM 0 H SER A 16 -9.066 4.458 -7.130 1.00 0.00 H new ATOM 0 HA SER A 16 -11.828 4.889 -6.555 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.056 4.895 -8.846 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.305 3.321 -8.671 1.00 0.00 H new ATOM 0 HG SER A 16 -12.363 3.199 -9.734 1.00 0.00 H new ATOM 213 N GLY A 17 -11.000 1.699 -6.635 1.00 0.00 N ATOM 214 CA GLY A 17 -11.318 0.411 -6.046 1.00 0.00 C ATOM 215 C GLY A 17 -11.667 -0.632 -7.089 1.00 0.00 C ATOM 216 O GLY A 17 -12.619 -1.394 -6.920 1.00 0.00 O ATOM 0 H GLY A 17 -10.370 1.660 -7.436 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.468 0.063 -5.459 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.155 0.526 -5.357 1.00 0.00 H new ATOM 220 N ALA A 18 -10.895 -0.665 -8.170 1.00 0.00 N ATOM 221 CA ALA A 18 -11.125 -1.622 -9.245 1.00 0.00 C ATOM 222 C ALA A 18 -11.021 -3.052 -8.736 1.00 0.00 C ATOM 223 O ALA A 18 -12.029 -3.719 -8.502 1.00 0.00 O ATOM 224 CB ALA A 18 -10.141 -1.385 -10.381 1.00 0.00 C ATOM 0 H ALA A 18 -10.104 -0.039 -8.325 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.137 -1.474 -9.622 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.324 -2.107 -11.177 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.271 -0.375 -10.770 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.123 -1.503 -10.011 1.00 0.00 H new ATOM 230 N LYS A 19 -9.793 -3.511 -8.567 1.00 0.00 N ATOM 231 CA LYS A 19 -9.535 -4.861 -8.083 1.00 0.00 C ATOM 232 C LYS A 19 -8.040 -5.083 -7.859 1.00 0.00 C ATOM 233 O LYS A 19 -7.212 -4.603 -8.633 1.00 0.00 O ATOM 234 CB LYS A 19 -10.074 -5.895 -9.076 1.00 0.00 C ATOM 235 CG LYS A 19 -9.734 -5.586 -10.526 1.00 0.00 C ATOM 236 CD LYS A 19 -8.423 -6.234 -10.940 1.00 0.00 C ATOM 237 CE LYS A 19 -7.674 -5.379 -11.950 1.00 0.00 C ATOM 238 NZ LYS A 19 -8.486 -5.122 -13.171 1.00 0.00 N ATOM 0 H LYS A 19 -8.952 -2.966 -8.759 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.049 -4.982 -7.129 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.673 -6.876 -8.819 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.157 -5.956 -8.971 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.537 -5.940 -11.173 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.667 -4.507 -10.663 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.799 -6.390 -10.060 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.621 -7.216 -11.369 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.400 -4.430 -11.490 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.746 -5.877 -12.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.892 -4.669 -13.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.854 -6.022 -13.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.281 -4.495 -12.934 1.00 0.00 H new ATOM 252 N PRO A 20 -7.673 -5.815 -6.791 1.00 0.00 N ATOM 253 CA PRO A 20 -6.269 -6.094 -6.473 1.00 0.00 C ATOM 254 C PRO A 20 -5.510 -6.673 -7.663 1.00 0.00 C ATOM 255 O PRO A 20 -6.075 -6.857 -8.741 1.00 0.00 O ATOM 256 CB PRO A 20 -6.357 -7.124 -5.344 1.00 0.00 C ATOM 257 CG PRO A 20 -7.680 -6.876 -4.708 1.00 0.00 C ATOM 258 CD PRO A 20 -8.594 -6.426 -5.814 1.00 0.00 C ATOM 0 HA PRO A 20 -5.726 -5.189 -6.201 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -6.288 -8.141 -5.730 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.544 -6.998 -4.629 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -8.060 -7.780 -4.232 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.603 -6.115 -3.931 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.142 -7.262 -6.247 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.334 -5.710 -5.457 1.00 0.00 H new ATOM 266 N SER A 21 -4.229 -6.958 -7.460 1.00 0.00 N ATOM 267 CA SER A 21 -3.395 -7.516 -8.517 1.00 0.00 C ATOM 268 C SER A 21 -2.013 -7.881 -7.986 1.00 0.00 C ATOM 269 O SER A 21 -1.431 -7.148 -7.186 1.00 0.00 O ATOM 270 CB SER A 21 -3.265 -6.520 -9.672 1.00 0.00 C ATOM 271 OG SER A 21 -3.267 -7.186 -10.922 1.00 0.00 O ATOM 0 H SER A 21 -3.746 -6.812 -6.574 1.00 0.00 H new ATOM 0 HA SER A 21 -3.874 -8.424 -8.882 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.088 -5.806 -9.635 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.343 -5.949 -9.562 1.00 0.00 H new ATOM 0 HG SER A 21 -3.185 -6.528 -11.643 1.00 0.00 H new ATOM 277 N GLY A 22 -1.494 -9.019 -8.435 1.00 0.00 N ATOM 278 CA GLY A 22 -0.185 -9.463 -7.995 1.00 0.00 C ATOM 279 C GLY A 22 0.904 -8.449 -8.290 1.00 0.00 C ATOM 280 O GLY A 22 1.936 -8.424 -7.619 1.00 0.00 O ATOM 0 H GLY A 22 -1.957 -9.642 -9.096 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.213 -9.659 -6.923 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.059 -10.406 -8.485 1.00 0.00 H new ATOM 284 N GLU A 23 0.675 -7.614 -9.298 1.00 0.00 N ATOM 285 CA GLU A 23 1.634 -6.599 -9.688 1.00 0.00 C ATOM 286 C GLU A 23 1.996 -5.707 -8.505 1.00 0.00 C ATOM 287 O GLU A 23 3.171 -5.456 -8.238 1.00 0.00 O ATOM 288 CB GLU A 23 1.044 -5.756 -10.814 1.00 0.00 C ATOM 289 CG GLU A 23 2.094 -5.124 -11.696 1.00 0.00 C ATOM 290 CD GLU A 23 2.288 -3.647 -11.414 1.00 0.00 C ATOM 291 OE1 GLU A 23 1.315 -2.992 -10.984 1.00 0.00 O ATOM 292 OE2 GLU A 23 3.413 -3.146 -11.621 1.00 0.00 O ATOM 0 H GLU A 23 -0.175 -7.625 -9.861 1.00 0.00 H new ATOM 0 HA GLU A 23 2.544 -7.090 -10.032 1.00 0.00 H new ATOM 0 HB2 GLU A 23 0.394 -6.382 -11.425 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.420 -4.972 -10.384 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.042 -5.644 -11.554 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.812 -5.256 -12.741 1.00 0.00 H new ATOM 299 N CYS A 24 0.974 -5.229 -7.801 1.00 0.00 N ATOM 300 CA CYS A 24 1.178 -4.363 -6.649 1.00 0.00 C ATOM 301 C CYS A 24 2.060 -5.037 -5.607 1.00 0.00 C ATOM 302 O CYS A 24 2.871 -4.388 -4.946 1.00 0.00 O ATOM 303 CB CYS A 24 -0.167 -3.974 -6.027 1.00 0.00 C ATOM 304 SG CYS A 24 -0.026 -2.909 -4.554 1.00 0.00 S ATOM 0 H CYS A 24 -0.004 -5.428 -8.010 1.00 0.00 H new ATOM 0 HA CYS A 24 1.683 -3.461 -6.993 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.767 -3.460 -6.778 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.706 -4.882 -5.755 1.00 0.00 H new ATOM 309 N CYS A 25 1.895 -6.344 -5.472 1.00 0.00 N ATOM 310 CA CYS A 25 2.671 -7.123 -4.513 1.00 0.00 C ATOM 311 C CYS A 25 4.150 -7.123 -4.882 1.00 0.00 C ATOM 312 O CYS A 25 5.017 -7.022 -4.014 1.00 0.00 O ATOM 313 CB CYS A 25 2.152 -8.561 -4.451 1.00 0.00 C ATOM 314 SG CYS A 25 0.532 -8.735 -3.636 1.00 0.00 S ATOM 0 H CYS A 25 1.228 -6.892 -6.016 1.00 0.00 H new ATOM 0 HA CYS A 25 2.558 -6.660 -3.533 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.080 -8.954 -5.465 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.880 -9.176 -3.922 1.00 0.00 H new ATOM 319 N GLY A 26 4.431 -7.240 -6.175 1.00 0.00 N ATOM 320 CA GLY A 26 5.805 -7.255 -6.638 1.00 0.00 C ATOM 321 C GLY A 26 6.533 -5.955 -6.356 1.00 0.00 C ATOM 322 O GLY A 26 7.693 -5.964 -5.943 1.00 0.00 O ATOM 0 H GLY A 26 3.730 -7.325 -6.911 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.337 -8.076 -6.157 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.820 -7.450 -7.710 1.00 0.00 H new ATOM 326 N ASN A 27 5.857 -4.834 -6.586 1.00 0.00 N ATOM 327 CA ASN A 27 6.449 -3.527 -6.362 1.00 0.00 C ATOM 328 C ASN A 27 6.746 -3.309 -4.891 1.00 0.00 C ATOM 329 O ASN A 27 7.898 -3.123 -4.497 1.00 0.00 O ATOM 330 CB ASN A 27 5.529 -2.423 -6.883 1.00 0.00 C ATOM 331 CG ASN A 27 5.165 -2.614 -8.342 1.00 0.00 C ATOM 332 OD1 ASN A 27 4.115 -3.171 -8.665 1.00 0.00 O ATOM 333 ND2 ASN A 27 6.033 -2.151 -9.234 1.00 0.00 N ATOM 0 H ASN A 27 4.896 -4.808 -6.928 1.00 0.00 H new ATOM 0 HA ASN A 27 7.390 -3.488 -6.911 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.618 -2.400 -6.284 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.018 -1.457 -6.757 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.842 -2.250 -10.231 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.891 -1.696 -8.922 1.00 0.00 H new ATOM 340 N LEU A 28 5.701 -3.338 -4.082 1.00 0.00 N ATOM 341 CA LEU A 28 5.847 -3.150 -2.645 1.00 0.00 C ATOM 342 C LEU A 28 6.914 -4.087 -2.091 1.00 0.00 C ATOM 343 O LEU A 28 7.532 -3.808 -1.064 1.00 0.00 O ATOM 344 CB LEU A 28 4.517 -3.378 -1.925 1.00 0.00 C ATOM 345 CG LEU A 28 3.941 -4.783 -2.066 1.00 0.00 C ATOM 346 CD1 LEU A 28 4.517 -5.710 -1.006 1.00 0.00 C ATOM 347 CD2 LEU A 28 2.421 -4.749 -1.978 1.00 0.00 C ATOM 0 H LEU A 28 4.742 -3.490 -4.393 1.00 0.00 H new ATOM 0 HA LEU A 28 6.158 -2.120 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.653 -3.162 -0.865 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.788 -2.663 -2.305 1.00 0.00 H new ATOM 0 HG LEU A 28 4.221 -5.170 -3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.093 -6.707 -1.125 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.600 -5.761 -1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.272 -5.327 -0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.028 -5.760 -2.081 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.121 -4.339 -1.013 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.024 -4.123 -2.777 1.00 0.00 H new ATOM 359 N ARG A 29 7.121 -5.202 -2.786 1.00 0.00 N ATOM 360 CA ARG A 29 8.101 -6.187 -2.385 1.00 0.00 C ATOM 361 C ARG A 29 9.487 -5.591 -2.330 1.00 0.00 C ATOM 362 O ARG A 29 10.156 -5.633 -1.297 1.00 0.00 O ATOM 363 CB ARG A 29 8.080 -7.370 -3.350 1.00 0.00 C ATOM 364 CG ARG A 29 7.953 -8.703 -2.648 1.00 0.00 C ATOM 365 CD ARG A 29 6.835 -9.544 -3.234 1.00 0.00 C ATOM 366 NE ARG A 29 6.009 -10.135 -2.189 1.00 0.00 N ATOM 367 CZ ARG A 29 5.289 -11.243 -2.348 1.00 0.00 C ATOM 368 NH1 ARG A 29 5.263 -11.866 -3.520 1.00 0.00 N ATOM 369 NH2 ARG A 29 4.588 -11.727 -1.333 1.00 0.00 N ATOM 0 H ARG A 29 6.613 -5.441 -3.638 1.00 0.00 H new ATOM 0 HA ARG A 29 7.841 -6.532 -1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.248 -7.251 -4.044 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.994 -7.364 -3.944 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.895 -9.246 -2.726 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.766 -8.539 -1.587 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.215 -8.926 -3.884 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.259 -10.333 -3.855 1.00 0.00 H new ATOM 0 HE ARG A 29 5.981 -9.672 -1.281 1.00 0.00 H new ATOM 0 HH11 ARG A 29 5.797 -11.496 -4.306 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.709 -12.715 -3.634 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.601 -11.250 -0.431 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.036 -12.576 -1.453 1.00 0.00 H new ATOM 383 N ALA A 30 9.909 -5.023 -3.444 1.00 0.00 N ATOM 384 CA ALA A 30 11.218 -4.399 -3.521 1.00 0.00 C ATOM 385 C ALA A 30 11.418 -3.453 -2.345 1.00 0.00 C ATOM 386 O ALA A 30 12.544 -3.194 -1.920 1.00 0.00 O ATOM 387 CB ALA A 30 11.378 -3.657 -4.840 1.00 0.00 C ATOM 0 H ALA A 30 9.366 -4.980 -4.307 1.00 0.00 H new ATOM 0 HA ALA A 30 11.980 -5.177 -3.474 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.365 -3.196 -4.881 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.271 -4.359 -5.667 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.613 -2.885 -4.918 1.00 0.00 H new ATOM 393 N GLN A 31 10.305 -2.954 -1.818 1.00 0.00 N ATOM 394 CA GLN A 31 10.333 -2.049 -0.679 1.00 0.00 C ATOM 395 C GLN A 31 10.469 -2.825 0.625 1.00 0.00 C ATOM 396 O GLN A 31 11.519 -2.801 1.268 1.00 0.00 O ATOM 397 CB GLN A 31 9.076 -1.175 -0.656 1.00 0.00 C ATOM 398 CG GLN A 31 8.604 -0.756 -2.036 1.00 0.00 C ATOM 399 CD GLN A 31 8.027 0.642 -2.041 1.00 0.00 C ATOM 400 OE1 GLN A 31 6.895 0.861 -1.612 1.00 0.00 O ATOM 401 NE2 GLN A 31 8.807 1.598 -2.523 1.00 0.00 N ATOM 0 H GLN A 31 9.369 -3.163 -2.165 1.00 0.00 H new ATOM 0 HA GLN A 31 11.203 -1.400 -0.781 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.274 -1.719 -0.156 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.274 -0.283 -0.062 1.00 0.00 H new ATOM 0 HG2 GLN A 31 9.439 -0.805 -2.735 1.00 0.00 H new ATOM 0 HG3 GLN A 31 7.851 -1.460 -2.390 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.739 1.370 -2.868 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.475 2.562 -2.549 1.00 0.00 H new ATOM 410 N GLN A 32 9.392 -3.508 1.015 1.00 0.00 N ATOM 411 CA GLN A 32 9.376 -4.290 2.248 1.00 0.00 C ATOM 412 C GLN A 32 9.948 -3.497 3.422 1.00 0.00 C ATOM 413 O GLN A 32 10.364 -4.070 4.429 1.00 0.00 O ATOM 414 CB GLN A 32 10.161 -5.581 2.059 1.00 0.00 C ATOM 415 CG GLN A 32 9.505 -6.787 2.710 1.00 0.00 C ATOM 416 CD GLN A 32 9.383 -7.968 1.767 1.00 0.00 C ATOM 417 OE1 GLN A 32 8.369 -7.937 0.911 1.00 0.00 O flip ATOM 418 NE2 GLN A 32 10.191 -8.895 1.807 1.00 0.00 N flip ATOM 0 H GLN A 32 8.517 -3.534 0.491 1.00 0.00 H new ATOM 0 HA GLN A 32 8.338 -4.528 2.479 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.279 -5.773 0.993 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.161 -5.453 2.473 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.085 -7.084 3.584 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.513 -6.508 3.066 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.955 -8.876 2.482 1.00 0.00 H new ATOM 0 HE22 GLN A 32 10.096 -9.682 1.165 1.00 0.00 H new ATOM 427 N GLY A 33 9.960 -2.177 3.284 1.00 0.00 N ATOM 428 CA GLY A 33 10.476 -1.320 4.333 1.00 0.00 C ATOM 429 C GLY A 33 9.711 -0.017 4.425 1.00 0.00 C ATOM 430 O GLY A 33 8.824 0.131 5.266 1.00 0.00 O ATOM 0 H GLY A 33 9.619 -1.683 2.459 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.420 -1.842 5.288 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.529 -1.110 4.145 1.00 0.00 H new ATOM 434 N CYS A 34 10.048 0.928 3.553 1.00 0.00 N ATOM 435 CA CYS A 34 9.382 2.220 3.535 1.00 0.00 C ATOM 436 C CYS A 34 7.892 2.048 3.300 1.00 0.00 C ATOM 437 O CYS A 34 7.069 2.743 3.894 1.00 0.00 O ATOM 438 CB CYS A 34 9.983 3.115 2.465 1.00 0.00 C ATOM 439 SG CYS A 34 9.797 4.899 2.782 1.00 0.00 S ATOM 0 H CYS A 34 10.779 0.820 2.850 1.00 0.00 H new ATOM 0 HA CYS A 34 9.528 2.693 4.506 1.00 0.00 H new ATOM 0 HB2 CYS A 34 11.044 2.884 2.370 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.518 2.878 1.508 1.00 0.00 H new ATOM 0 HG CYS A 34 10.227 5.174 3.977 1.00 0.00 H new ATOM 444 N PHE A 35 7.557 1.095 2.445 1.00 0.00 N ATOM 445 CA PHE A 35 6.164 0.792 2.137 1.00 0.00 C ATOM 446 C PHE A 35 5.393 0.620 3.434 1.00 0.00 C ATOM 447 O PHE A 35 4.276 1.115 3.589 1.00 0.00 O ATOM 448 CB PHE A 35 6.101 -0.465 1.251 1.00 0.00 C ATOM 449 CG PHE A 35 5.073 -1.503 1.634 1.00 0.00 C ATOM 450 CD1 PHE A 35 3.766 -1.152 1.940 1.00 0.00 C ATOM 451 CD2 PHE A 35 5.428 -2.842 1.675 1.00 0.00 C ATOM 452 CE1 PHE A 35 2.837 -2.118 2.281 1.00 0.00 C ATOM 453 CE2 PHE A 35 4.506 -3.810 2.016 1.00 0.00 C ATOM 454 CZ PHE A 35 3.208 -3.449 2.320 1.00 0.00 C ATOM 0 H PHE A 35 8.233 0.514 1.949 1.00 0.00 H new ATOM 0 HA PHE A 35 5.704 1.610 1.583 1.00 0.00 H new ATOM 0 HB2 PHE A 35 5.905 -0.151 0.226 1.00 0.00 H new ATOM 0 HB3 PHE A 35 7.083 -0.938 1.257 1.00 0.00 H new ATOM 0 HD1 PHE A 35 3.471 -0.113 1.912 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.441 -3.132 1.437 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.822 -1.833 2.517 1.00 0.00 H new ATOM 0 HE2 PHE A 35 4.799 -4.849 2.045 1.00 0.00 H new ATOM 0 HZ PHE A 35 2.485 -4.205 2.588 1.00 0.00 H new ATOM 464 N CYS A 36 6.027 -0.059 4.371 1.00 0.00 N ATOM 465 CA CYS A 36 5.443 -0.280 5.685 1.00 0.00 C ATOM 466 C CYS A 36 5.535 1.001 6.508 1.00 0.00 C ATOM 467 O CYS A 36 4.663 1.296 7.324 1.00 0.00 O ATOM 468 CB CYS A 36 6.161 -1.423 6.406 1.00 0.00 C ATOM 469 SG CYS A 36 5.144 -2.266 7.662 1.00 0.00 S ATOM 0 H CYS A 36 6.952 -0.470 4.248 1.00 0.00 H new ATOM 0 HA CYS A 36 4.395 -0.555 5.564 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.488 -2.155 5.668 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.058 -1.030 6.884 1.00 0.00 H new ATOM 474 N GLN A 37 6.605 1.763 6.276 1.00 0.00 N ATOM 475 CA GLN A 37 6.827 3.016 6.978 1.00 0.00 C ATOM 476 C GLN A 37 5.716 4.013 6.675 1.00 0.00 C ATOM 477 O GLN A 37 5.353 4.834 7.518 1.00 0.00 O ATOM 478 CB GLN A 37 8.178 3.622 6.585 1.00 0.00 C ATOM 479 CG GLN A 37 9.377 2.785 7.002 1.00 0.00 C ATOM 480 CD GLN A 37 10.669 3.581 7.010 1.00 0.00 C ATOM 481 OE1 GLN A 37 11.114 4.012 5.832 1.00 0.00 O flip ATOM 482 NE2 GLN A 37 11.261 3.810 8.065 1.00 0.00 N flip ATOM 0 H GLN A 37 7.333 1.527 5.601 1.00 0.00 H new ATOM 0 HA GLN A 37 6.827 2.802 8.047 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.202 3.759 5.504 1.00 0.00 H new ATOM 0 HB3 GLN A 37 8.265 4.611 7.034 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.201 2.375 7.996 1.00 0.00 H new ATOM 0 HG3 GLN A 37 9.480 1.939 6.322 1.00 0.00 H new ATOM 0 HE21 GLN A 37 10.885 3.461 8.947 1.00 0.00 H new ATOM 0 HE22 GLN A 37 12.127 4.349 8.057 1.00 0.00 H new ATOM 491 N TYR A 38 5.187 3.936 5.462 1.00 0.00 N ATOM 492 CA TYR A 38 4.120 4.833 5.032 1.00 0.00 C ATOM 493 C TYR A 38 2.893 4.710 5.932 1.00 0.00 C ATOM 494 O TYR A 38 2.050 5.607 5.971 1.00 0.00 O ATOM 495 CB TYR A 38 3.734 4.541 3.580 1.00 0.00 C ATOM 496 CG TYR A 38 4.572 5.291 2.570 1.00 0.00 C ATOM 497 CD1 TYR A 38 4.394 6.655 2.367 1.00 0.00 C ATOM 498 CD2 TYR A 38 5.540 4.638 1.819 1.00 0.00 C ATOM 499 CE1 TYR A 38 5.158 7.344 1.445 1.00 0.00 C ATOM 500 CE2 TYR A 38 6.308 5.320 0.895 1.00 0.00 C ATOM 501 CZ TYR A 38 6.114 6.673 0.712 1.00 0.00 C ATOM 502 OH TYR A 38 6.877 7.356 -0.207 1.00 0.00 O ATOM 0 H TYR A 38 5.479 3.260 4.756 1.00 0.00 H new ATOM 0 HA TYR A 38 4.494 5.854 5.106 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.829 3.471 3.396 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.685 4.798 3.433 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.647 7.184 2.939 1.00 0.00 H new ATOM 0 HD2 TYR A 38 5.695 3.579 1.960 1.00 0.00 H new ATOM 0 HE1 TYR A 38 5.007 8.403 1.299 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.056 4.796 0.319 1.00 0.00 H new ATOM 0 HH TYR A 38 7.504 6.737 -0.637 1.00 0.00 H new ATOM 512 N ALA A 39 2.794 3.596 6.654 1.00 0.00 N ATOM 513 CA ALA A 39 1.668 3.360 7.550 1.00 0.00 C ATOM 514 C ALA A 39 1.442 4.537 8.493 1.00 0.00 C ATOM 515 O ALA A 39 0.332 4.749 8.982 1.00 0.00 O ATOM 516 CB ALA A 39 1.887 2.083 8.345 1.00 0.00 C ATOM 0 H ALA A 39 3.482 2.843 6.635 1.00 0.00 H new ATOM 0 HA ALA A 39 0.774 3.251 6.936 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.039 1.918 9.010 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.980 1.240 7.661 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.799 2.174 8.935 1.00 0.00 H new ATOM 522 N LYS A 40 2.499 5.298 8.745 1.00 0.00 N ATOM 523 CA LYS A 40 2.418 6.454 9.632 1.00 0.00 C ATOM 524 C LYS A 40 2.539 7.757 8.848 1.00 0.00 C ATOM 525 O LYS A 40 2.101 8.812 9.307 1.00 0.00 O ATOM 526 CB LYS A 40 3.511 6.380 10.701 1.00 0.00 C ATOM 527 CG LYS A 40 2.997 5.960 12.069 1.00 0.00 C ATOM 528 CD LYS A 40 2.572 4.501 12.080 1.00 0.00 C ATOM 529 CE LYS A 40 3.758 3.575 12.297 1.00 0.00 C ATOM 530 NZ LYS A 40 3.454 2.505 13.287 1.00 0.00 N ATOM 0 H LYS A 40 3.424 5.136 8.348 1.00 0.00 H new ATOM 0 HA LYS A 40 1.443 6.438 10.118 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.277 5.675 10.378 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.991 7.355 10.786 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.775 6.119 12.816 1.00 0.00 H new ATOM 0 HG3 LYS A 40 2.152 6.588 12.350 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.836 4.342 12.868 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.086 4.256 11.136 1.00 0.00 H new ATOM 0 HE2 LYS A 40 4.042 3.121 11.348 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.614 4.156 12.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 4.288 1.895 13.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 3.207 2.937 14.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 2.654 1.934 12.947 1.00 0.00 H new ATOM 544 N ASP A 41 3.134 7.676 7.664 1.00 0.00 N ATOM 545 CA ASP A 41 3.312 8.848 6.815 1.00 0.00 C ATOM 546 C ASP A 41 1.962 9.474 6.464 1.00 0.00 C ATOM 547 O ASP A 41 1.147 8.859 5.775 1.00 0.00 O ATOM 548 CB ASP A 41 4.057 8.461 5.536 1.00 0.00 C ATOM 549 CG ASP A 41 4.512 9.670 4.741 1.00 0.00 C ATOM 550 OD1 ASP A 41 4.302 10.807 5.215 1.00 0.00 O ATOM 551 OD2 ASP A 41 5.079 9.479 3.645 1.00 0.00 O ATOM 0 H ASP A 41 3.502 6.810 7.270 1.00 0.00 H new ATOM 0 HA ASP A 41 3.900 9.583 7.364 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.924 7.853 5.794 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.408 7.844 4.914 1.00 0.00 H new ATOM 556 N PRO A 42 1.700 10.708 6.938 1.00 0.00 N ATOM 557 CA PRO A 42 0.438 11.403 6.672 1.00 0.00 C ATOM 558 C PRO A 42 0.386 12.040 5.283 1.00 0.00 C ATOM 559 O PRO A 42 -0.587 12.711 4.940 1.00 0.00 O ATOM 560 CB PRO A 42 0.411 12.481 7.752 1.00 0.00 C ATOM 561 CG PRO A 42 1.846 12.800 7.997 1.00 0.00 C ATOM 562 CD PRO A 42 2.607 11.518 7.776 1.00 0.00 C ATOM 0 HA PRO A 42 -0.413 10.722 6.692 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.140 13.361 7.421 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.076 12.122 8.659 1.00 0.00 H new ATOM 0 HG2 PRO A 42 2.192 13.580 7.319 1.00 0.00 H new ATOM 0 HG3 PRO A 42 1.994 13.171 9.011 1.00 0.00 H new ATOM 0 HD2 PRO A 42 3.558 11.699 7.276 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.832 11.019 8.719 1.00 0.00 H new ATOM 570 N THR A 43 1.433 11.831 4.486 1.00 0.00 N ATOM 571 CA THR A 43 1.491 12.393 3.138 1.00 0.00 C ATOM 572 C THR A 43 0.224 12.066 2.352 1.00 0.00 C ATOM 573 O THR A 43 -0.307 12.911 1.632 1.00 0.00 O ATOM 574 CB THR A 43 2.717 11.866 2.391 1.00 0.00 C ATOM 575 OG1 THR A 43 2.742 10.449 2.399 1.00 0.00 O ATOM 576 CG2 THR A 43 4.026 12.354 2.970 1.00 0.00 C ATOM 0 H THR A 43 2.249 11.279 4.749 1.00 0.00 H new ATOM 0 HA THR A 43 1.569 13.476 3.231 1.00 0.00 H new ATOM 0 HB THR A 43 2.623 12.251 1.376 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.561 10.114 1.496 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.855 11.943 2.393 1.00 0.00 H new ATOM 0 HG22 THR A 43 4.059 13.443 2.928 1.00 0.00 H new ATOM 0 HG23 THR A 43 4.109 12.029 4.007 1.00 0.00 H new ATOM 584 N TYR A 44 -0.256 10.836 2.498 1.00 0.00 N ATOM 585 CA TYR A 44 -1.461 10.398 1.804 1.00 0.00 C ATOM 586 C TYR A 44 -2.639 10.310 2.769 1.00 0.00 C ATOM 587 O TYR A 44 -3.634 11.019 2.617 1.00 0.00 O ATOM 588 CB TYR A 44 -1.227 9.041 1.138 1.00 0.00 C ATOM 589 CG TYR A 44 -0.037 9.021 0.205 1.00 0.00 C ATOM 590 CD1 TYR A 44 1.249 8.821 0.693 1.00 0.00 C ATOM 591 CD2 TYR A 44 -0.198 9.203 -1.163 1.00 0.00 C ATOM 592 CE1 TYR A 44 2.339 8.803 -0.156 1.00 0.00 C ATOM 593 CE2 TYR A 44 0.887 9.186 -2.018 1.00 0.00 C ATOM 594 CZ TYR A 44 2.153 8.986 -1.509 1.00 0.00 C ATOM 595 OH TYR A 44 3.237 8.969 -2.358 1.00 0.00 O ATOM 0 H TYR A 44 0.171 10.124 3.091 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.698 11.134 1.035 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.084 8.286 1.911 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.120 8.761 0.580 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.399 8.677 1.753 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.188 9.360 -1.565 1.00 0.00 H new ATOM 0 HE1 TYR A 44 3.332 8.646 0.239 1.00 0.00 H new ATOM 0 HE2 TYR A 44 0.745 9.329 -3.079 1.00 0.00 H new ATOM 0 HH TYR A 44 2.934 9.112 -3.279 1.00 0.00 H new ATOM 605 N GLY A 45 -2.517 9.438 3.764 1.00 0.00 N ATOM 606 CA GLY A 45 -3.577 9.275 4.742 1.00 0.00 C ATOM 607 C GLY A 45 -4.715 8.413 4.231 1.00 0.00 C ATOM 608 O GLY A 45 -5.029 7.377 4.816 1.00 0.00 O ATOM 0 H GLY A 45 -1.703 8.841 3.911 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -3.166 8.828 5.647 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -3.965 10.255 5.019 1.00 0.00 H new ATOM 612 N GLN A 46 -5.335 8.844 3.138 1.00 0.00 N ATOM 613 CA GLN A 46 -6.445 8.109 2.548 1.00 0.00 C ATOM 614 C GLN A 46 -5.965 6.811 1.903 1.00 0.00 C ATOM 615 O GLN A 46 -6.751 5.889 1.685 1.00 0.00 O ATOM 616 CB GLN A 46 -7.160 8.974 1.508 1.00 0.00 C ATOM 617 CG GLN A 46 -8.586 8.531 1.224 1.00 0.00 C ATOM 618 CD GLN A 46 -9.520 9.698 0.972 1.00 0.00 C ATOM 619 OE1 GLN A 46 -9.530 10.673 1.724 1.00 0.00 O ATOM 620 NE2 GLN A 46 -10.310 9.605 -0.090 1.00 0.00 N ATOM 0 H GLN A 46 -5.086 9.700 2.643 1.00 0.00 H new ATOM 0 HA GLN A 46 -7.143 7.857 3.346 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -7.172 10.008 1.854 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -6.591 8.955 0.579 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -8.592 7.872 0.356 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -8.957 7.949 2.068 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -10.268 8.778 -0.686 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -10.959 10.360 -0.310 1.00 0.00 H new ATOM 629 N TYR A 47 -4.673 6.746 1.593 1.00 0.00 N ATOM 630 CA TYR A 47 -4.098 5.563 0.967 1.00 0.00 C ATOM 631 C TYR A 47 -3.947 4.432 1.979 1.00 0.00 C ATOM 632 O TYR A 47 -4.360 3.300 1.729 1.00 0.00 O ATOM 633 CB TYR A 47 -2.742 5.892 0.363 1.00 0.00 C ATOM 634 CG TYR A 47 -2.346 5.000 -0.791 1.00 0.00 C ATOM 635 CD1 TYR A 47 -1.728 3.776 -0.570 1.00 0.00 C ATOM 636 CD2 TYR A 47 -2.582 5.389 -2.102 1.00 0.00 C ATOM 637 CE1 TYR A 47 -1.356 2.964 -1.625 1.00 0.00 C ATOM 638 CE2 TYR A 47 -2.216 4.583 -3.162 1.00 0.00 C ATOM 639 CZ TYR A 47 -1.603 3.372 -2.919 1.00 0.00 C ATOM 640 OH TYR A 47 -1.235 2.567 -3.973 1.00 0.00 O ATOM 0 H TYR A 47 -4.007 7.499 1.766 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.775 5.237 0.177 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.750 6.927 0.022 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -1.982 5.819 1.141 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -1.535 3.453 0.442 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.060 6.338 -2.297 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.875 2.016 -1.437 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -2.409 4.900 -4.176 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.288 2.330 -3.889 1.00 0.00 H new ATOM 650 N ILE A 48 -3.346 4.750 3.122 1.00 0.00 N ATOM 651 CA ILE A 48 -3.131 3.766 4.174 1.00 0.00 C ATOM 652 C ILE A 48 -4.450 3.334 4.805 1.00 0.00 C ATOM 653 O ILE A 48 -4.747 2.142 4.887 1.00 0.00 O ATOM 654 CB ILE A 48 -2.197 4.314 5.272 1.00 0.00 C ATOM 655 CG1 ILE A 48 -0.873 4.774 4.659 1.00 0.00 C ATOM 656 CG2 ILE A 48 -1.952 3.259 6.343 1.00 0.00 C ATOM 657 CD1 ILE A 48 -0.045 3.643 4.089 1.00 0.00 C ATOM 0 H ILE A 48 -2.999 5.684 3.342 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.660 2.901 3.707 1.00 0.00 H new ATOM 0 HB ILE A 48 -2.679 5.171 5.742 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -1.079 5.496 3.869 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.290 5.292 5.420 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -1.291 3.665 7.109 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -2.901 2.974 6.797 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -1.488 2.382 5.891 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.879 4.043 3.672 1.00 0.00 H new ATOM 0 HD12 ILE A 48 0.192 2.931 4.880 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.609 3.139 3.304 1.00 0.00 H new ATOM 669 N ARG A 49 -5.240 4.305 5.254 1.00 0.00 N ATOM 670 CA ARG A 49 -6.526 4.013 5.880 1.00 0.00 C ATOM 671 C ARG A 49 -7.613 3.744 4.843 1.00 0.00 C ATOM 672 O ARG A 49 -8.790 4.015 5.079 1.00 0.00 O ATOM 673 CB ARG A 49 -6.949 5.162 6.796 1.00 0.00 C ATOM 674 CG ARG A 49 -5.826 5.685 7.677 1.00 0.00 C ATOM 675 CD ARG A 49 -6.348 6.651 8.728 1.00 0.00 C ATOM 676 NE ARG A 49 -5.266 7.261 9.498 1.00 0.00 N ATOM 677 CZ ARG A 49 -5.448 7.907 10.648 1.00 0.00 C ATOM 678 NH1 ARG A 49 -6.666 8.030 11.161 1.00 0.00 N ATOM 679 NH2 ARG A 49 -4.410 8.432 11.286 1.00 0.00 N ATOM 0 H ARG A 49 -5.013 5.298 5.196 1.00 0.00 H new ATOM 0 HA ARG A 49 -6.400 3.108 6.474 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.331 5.980 6.185 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -7.770 4.827 7.430 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.326 4.849 8.166 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -5.080 6.185 7.059 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.933 7.433 8.243 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -7.020 6.123 9.404 1.00 0.00 H new ATOM 0 HE ARG A 49 -4.316 7.188 9.133 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -7.467 7.629 10.674 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -6.801 8.526 12.042 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -3.472 8.341 10.896 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -4.550 8.927 12.167 1.00 0.00 H new ATOM 693 N SER A 50 -7.213 3.201 3.703 1.00 0.00 N ATOM 694 CA SER A 50 -8.149 2.882 2.637 1.00 0.00 C ATOM 695 C SER A 50 -8.856 1.558 2.916 1.00 0.00 C ATOM 696 O SER A 50 -8.277 0.653 3.515 1.00 0.00 O ATOM 697 CB SER A 50 -7.419 2.817 1.306 1.00 0.00 C ATOM 698 OG SER A 50 -8.257 3.225 0.239 1.00 0.00 O ATOM 0 H SER A 50 -6.242 2.971 3.492 1.00 0.00 H new ATOM 0 HA SER A 50 -8.902 3.669 2.592 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.536 3.455 1.342 1.00 0.00 H new ATOM 0 HB3 SER A 50 -7.071 1.799 1.129 1.00 0.00 H new ATOM 0 HG SER A 50 -8.221 4.200 0.149 1.00 0.00 H new ATOM 704 N PRO A 51 -10.121 1.424 2.484 1.00 0.00 N ATOM 705 CA PRO A 51 -10.897 0.198 2.695 1.00 0.00 C ATOM 706 C PRO A 51 -10.402 -0.956 1.829 1.00 0.00 C ATOM 707 O PRO A 51 -10.306 -2.094 2.288 1.00 0.00 O ATOM 708 CB PRO A 51 -12.315 0.601 2.287 1.00 0.00 C ATOM 709 CG PRO A 51 -12.126 1.713 1.313 1.00 0.00 C ATOM 710 CD PRO A 51 -10.894 2.451 1.759 1.00 0.00 C ATOM 0 HA PRO A 51 -10.820 -0.162 3.721 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.850 -0.235 1.835 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.898 0.924 3.149 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -12.005 1.328 0.300 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -12.993 2.373 1.302 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.336 2.850 0.912 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -11.143 3.295 2.402 1.00 0.00 H new ATOM 718 N HIS A 52 -10.092 -0.653 0.573 1.00 0.00 N ATOM 719 CA HIS A 52 -9.610 -1.664 -0.363 1.00 0.00 C ATOM 720 C HIS A 52 -8.125 -1.951 -0.156 1.00 0.00 C ATOM 721 O HIS A 52 -7.618 -2.984 -0.593 1.00 0.00 O ATOM 722 CB HIS A 52 -9.853 -1.215 -1.808 1.00 0.00 C ATOM 723 CG HIS A 52 -11.094 -0.396 -1.987 1.00 0.00 C ATOM 724 ND1 HIS A 52 -12.358 -0.945 -2.043 1.00 0.00 N ATOM 725 CD2 HIS A 52 -11.262 0.942 -2.120 1.00 0.00 C ATOM 726 CE1 HIS A 52 -13.248 0.019 -2.204 1.00 0.00 C ATOM 727 NE2 HIS A 52 -12.609 1.172 -2.253 1.00 0.00 N ATOM 0 H HIS A 52 -10.166 0.285 0.179 1.00 0.00 H new ATOM 0 HA HIS A 52 -10.167 -2.581 -0.172 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -8.995 -0.635 -2.148 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.915 -2.096 -2.447 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -10.482 1.689 -2.121 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -14.317 -0.115 -2.282 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -13.045 2.087 -2.371 1.00 0.00 H new ATOM 736 N ALA A 53 -7.430 -1.032 0.505 1.00 0.00 N ATOM 737 CA ALA A 53 -6.007 -1.188 0.759 1.00 0.00 C ATOM 738 C ALA A 53 -5.724 -2.450 1.554 1.00 0.00 C ATOM 739 O ALA A 53 -4.938 -3.302 1.140 1.00 0.00 O ATOM 740 CB ALA A 53 -5.461 0.030 1.488 1.00 0.00 C ATOM 0 H ALA A 53 -7.832 -0.170 0.874 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.503 -1.277 -0.204 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.395 -0.103 1.670 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.617 0.919 0.877 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -5.980 0.148 2.439 1.00 0.00 H new ATOM 746 N ARG A 54 -6.369 -2.554 2.701 1.00 0.00 N ATOM 747 CA ARG A 54 -6.199 -3.702 3.577 1.00 0.00 C ATOM 748 C ARG A 54 -6.535 -4.998 2.854 1.00 0.00 C ATOM 749 O ARG A 54 -5.928 -6.039 3.105 1.00 0.00 O ATOM 750 CB ARG A 54 -7.070 -3.554 4.825 1.00 0.00 C ATOM 751 CG ARG A 54 -6.308 -3.747 6.126 1.00 0.00 C ATOM 752 CD ARG A 54 -7.014 -3.070 7.289 1.00 0.00 C ATOM 753 NE ARG A 54 -8.458 -3.288 7.253 1.00 0.00 N ATOM 754 CZ ARG A 54 -9.063 -4.350 7.783 1.00 0.00 C ATOM 755 NH1 ARG A 54 -8.355 -5.299 8.384 1.00 0.00 N ATOM 756 NH2 ARG A 54 -10.382 -4.465 7.708 1.00 0.00 N ATOM 0 H ARG A 54 -7.021 -1.852 3.051 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.152 -3.742 3.879 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -7.526 -2.564 4.824 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -7.883 -4.279 4.779 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.203 -4.812 6.333 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.302 -3.341 6.023 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.613 -3.451 8.228 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.808 -2.000 7.265 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.038 -2.585 6.795 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -7.340 -5.218 8.443 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -8.826 -6.109 8.787 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.932 -3.741 7.245 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.847 -5.277 8.113 1.00 0.00 H new ATOM 770 N ASP A 55 -7.503 -4.923 1.955 1.00 0.00 N ATOM 771 CA ASP A 55 -7.924 -6.087 1.190 1.00 0.00 C ATOM 772 C ASP A 55 -6.820 -6.543 0.253 1.00 0.00 C ATOM 773 O ASP A 55 -6.465 -7.721 0.214 1.00 0.00 O ATOM 774 CB ASP A 55 -9.187 -5.782 0.401 1.00 0.00 C ATOM 775 CG ASP A 55 -9.996 -7.028 0.098 1.00 0.00 C ATOM 776 OD1 ASP A 55 -9.386 -8.102 -0.086 1.00 0.00 O ATOM 777 OD2 ASP A 55 -11.240 -6.930 0.045 1.00 0.00 O ATOM 0 H ASP A 55 -8.013 -4.067 1.736 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.138 -6.893 1.892 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.803 -5.081 0.964 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -8.918 -5.291 -0.534 1.00 0.00 H new ATOM 782 N THR A 56 -6.276 -5.597 -0.491 1.00 0.00 N ATOM 783 CA THR A 56 -5.204 -5.882 -1.425 1.00 0.00 C ATOM 784 C THR A 56 -4.003 -6.468 -0.696 1.00 0.00 C ATOM 785 O THR A 56 -3.447 -7.486 -1.109 1.00 0.00 O ATOM 786 CB THR A 56 -4.802 -4.618 -2.167 1.00 0.00 C ATOM 787 OG1 THR A 56 -5.922 -3.776 -2.375 1.00 0.00 O ATOM 788 CG2 THR A 56 -4.168 -4.887 -3.515 1.00 0.00 C ATOM 0 H THR A 56 -6.562 -4.618 -0.465 1.00 0.00 H new ATOM 0 HA THR A 56 -5.562 -6.615 -2.148 1.00 0.00 H new ATOM 0 HB THR A 56 -4.062 -4.135 -1.528 1.00 0.00 H new ATOM 0 HG1 THR A 56 -6.150 -3.322 -1.537 1.00 0.00 H new ATOM 0 HG21 THR A 56 -3.906 -3.941 -3.989 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.268 -5.487 -3.381 1.00 0.00 H new ATOM 0 HG23 THR A 56 -4.873 -5.427 -4.147 1.00 0.00 H new ATOM 796 N LEU A 57 -3.611 -5.820 0.396 1.00 0.00 N ATOM 797 CA LEU A 57 -2.485 -6.274 1.189 1.00 0.00 C ATOM 798 C LEU A 57 -2.762 -7.647 1.777 1.00 0.00 C ATOM 799 O LEU A 57 -1.934 -8.554 1.695 1.00 0.00 O ATOM 800 CB LEU A 57 -2.181 -5.273 2.299 1.00 0.00 C ATOM 801 CG LEU A 57 -0.965 -4.384 2.049 1.00 0.00 C ATOM 802 CD1 LEU A 57 -1.374 -2.921 1.971 1.00 0.00 C ATOM 803 CD2 LEU A 57 0.085 -4.590 3.132 1.00 0.00 C ATOM 0 H LEU A 57 -4.062 -4.976 0.749 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.614 -6.349 0.538 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.054 -4.637 2.443 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -2.028 -5.820 3.229 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.528 -4.668 1.091 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -0.492 -2.306 1.792 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.083 -2.784 1.155 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.840 -2.623 2.910 1.00 0.00 H new ATOM 0 HD21 LEU A 57 0.943 -3.947 2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.340 -4.339 4.104 1.00 0.00 H new ATOM 0 HD23 LEU A 57 0.406 -5.632 3.135 1.00 0.00 H new ATOM 815 N THR A 58 -3.936 -7.786 2.369 1.00 0.00 N ATOM 816 CA THR A 58 -4.342 -9.041 2.976 1.00 0.00 C ATOM 817 C THR A 58 -4.408 -10.143 1.930 1.00 0.00 C ATOM 818 O THR A 58 -3.952 -11.262 2.166 1.00 0.00 O ATOM 819 CB THR A 58 -5.695 -8.890 3.675 1.00 0.00 C ATOM 820 OG1 THR A 58 -5.625 -7.909 4.695 1.00 0.00 O ATOM 821 CG2 THR A 58 -6.191 -10.173 4.308 1.00 0.00 C ATOM 0 H THR A 58 -4.628 -7.040 2.442 1.00 0.00 H new ATOM 0 HA THR A 58 -3.597 -9.315 3.723 1.00 0.00 H new ATOM 0 HB THR A 58 -6.393 -8.598 2.890 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.986 -7.062 4.359 1.00 0.00 H new ATOM 0 HG21 THR A 58 -7.154 -9.994 4.786 1.00 0.00 H new ATOM 0 HG22 THR A 58 -6.303 -10.938 3.540 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.473 -10.512 5.055 1.00 0.00 H new ATOM 829 N SER A 59 -4.962 -9.821 0.764 1.00 0.00 N ATOM 830 CA SER A 59 -5.061 -10.785 -0.315 1.00 0.00 C ATOM 831 C SER A 59 -3.702 -11.412 -0.567 1.00 0.00 C ATOM 832 O SER A 59 -3.586 -12.606 -0.840 1.00 0.00 O ATOM 833 CB SER A 59 -5.572 -10.108 -1.574 1.00 0.00 C ATOM 834 OG SER A 59 -6.190 -11.040 -2.444 1.00 0.00 O ATOM 0 H SER A 59 -5.347 -8.901 0.548 1.00 0.00 H new ATOM 0 HA SER A 59 -5.765 -11.568 -0.033 1.00 0.00 H new ATOM 0 HB2 SER A 59 -6.285 -9.328 -1.307 1.00 0.00 H new ATOM 0 HB3 SER A 59 -4.744 -9.620 -2.089 1.00 0.00 H new ATOM 0 HG SER A 59 -6.511 -10.576 -3.245 1.00 0.00 H new ATOM 840 N CYS A 60 -2.677 -10.583 -0.448 1.00 0.00 N ATOM 841 CA CYS A 60 -1.308 -11.015 -0.631 1.00 0.00 C ATOM 842 C CYS A 60 -0.797 -11.696 0.635 1.00 0.00 C ATOM 843 O CYS A 60 -0.080 -12.694 0.571 1.00 0.00 O ATOM 844 CB CYS A 60 -0.437 -9.811 -0.974 1.00 0.00 C ATOM 845 SG CYS A 60 0.852 -10.150 -2.215 1.00 0.00 S ATOM 0 H CYS A 60 -2.775 -9.593 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 60 -1.263 -11.733 -1.450 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -1.076 -9.007 -1.341 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.039 -9.449 -0.062 1.00 0.00 H new ATOM 850 N GLY A 61 -1.177 -11.146 1.790 1.00 0.00 N ATOM 851 CA GLY A 61 -0.754 -11.711 3.056 1.00 0.00 C ATOM 852 C GLY A 61 0.753 -11.739 3.203 1.00 0.00 C ATOM 853 O GLY A 61 1.329 -12.771 3.545 1.00 0.00 O ATOM 0 H GLY A 61 -1.770 -10.320 1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.185 -11.130 3.872 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.144 -12.725 3.146 1.00 0.00 H new ATOM 857 N LEU A 62 1.395 -10.604 2.945 1.00 0.00 N ATOM 858 CA LEU A 62 2.847 -10.516 3.054 1.00 0.00 C ATOM 859 C LEU A 62 3.271 -9.554 4.161 1.00 0.00 C ATOM 860 O LEU A 62 4.214 -9.829 4.902 1.00 0.00 O ATOM 861 CB LEU A 62 3.471 -10.088 1.720 1.00 0.00 C ATOM 862 CG LEU A 62 2.748 -8.964 0.974 1.00 0.00 C ATOM 863 CD1 LEU A 62 3.030 -7.615 1.622 1.00 0.00 C ATOM 864 CD2 LEU A 62 3.171 -8.947 -0.487 1.00 0.00 C ATOM 0 H LEU A 62 0.937 -9.738 2.661 1.00 0.00 H new ATOM 0 HA LEU A 62 3.211 -11.511 3.311 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.498 -9.773 1.906 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.518 -10.959 1.067 1.00 0.00 H new ATOM 0 HG LEU A 62 1.675 -9.150 1.029 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.506 -6.832 1.075 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.685 -7.629 2.656 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.102 -7.418 1.600 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.650 -8.143 -1.007 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.247 -8.784 -0.552 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.920 -9.901 -0.950 1.00 0.00 H new ATOM 876 N ALA A 63 2.577 -8.426 4.269 1.00 0.00 N ATOM 877 CA ALA A 63 2.897 -7.437 5.283 1.00 0.00 C ATOM 878 C ALA A 63 1.664 -6.648 5.707 1.00 0.00 C ATOM 879 O ALA A 63 0.581 -6.812 5.144 1.00 0.00 O ATOM 880 CB ALA A 63 3.982 -6.497 4.780 1.00 0.00 C ATOM 0 H ALA A 63 1.792 -8.177 3.667 1.00 0.00 H new ATOM 0 HA ALA A 63 3.266 -7.968 6.160 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.212 -5.761 5.550 1.00 0.00 H new ATOM 0 HB2 ALA A 63 4.880 -7.069 4.546 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.633 -5.986 3.883 1.00 0.00 H new ATOM 886 N VAL A 64 1.841 -5.790 6.706 1.00 0.00 N ATOM 887 CA VAL A 64 0.760 -4.970 7.215 1.00 0.00 C ATOM 888 C VAL A 64 1.285 -3.608 7.682 1.00 0.00 C ATOM 889 O VAL A 64 2.420 -3.501 8.146 1.00 0.00 O ATOM 890 CB VAL A 64 0.024 -5.697 8.368 1.00 0.00 C ATOM 891 CG1 VAL A 64 0.332 -5.072 9.724 1.00 0.00 C ATOM 892 CG2 VAL A 64 -1.476 -5.724 8.115 1.00 0.00 C ATOM 0 H VAL A 64 2.733 -5.648 7.179 1.00 0.00 H new ATOM 0 HA VAL A 64 0.049 -4.800 6.406 1.00 0.00 H new ATOM 0 HB VAL A 64 0.392 -6.723 8.393 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -0.204 -5.612 10.504 1.00 0.00 H new ATOM 0 HG12 VAL A 64 1.404 -5.128 9.915 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.017 -4.028 9.724 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -1.974 -6.239 8.936 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -1.852 -4.703 8.046 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -1.678 -6.249 7.182 1.00 0.00 H new ATOM 902 N PRO A 65 0.467 -2.546 7.560 1.00 0.00 N ATOM 903 CA PRO A 65 0.851 -1.180 7.964 1.00 0.00 C ATOM 904 C PRO A 65 0.827 -0.969 9.472 1.00 0.00 C ATOM 905 O PRO A 65 0.528 0.122 9.956 1.00 0.00 O ATOM 906 CB PRO A 65 -0.229 -0.331 7.307 1.00 0.00 C ATOM 907 CG PRO A 65 -1.418 -1.217 7.374 1.00 0.00 C ATOM 908 CD PRO A 65 -0.899 -2.575 7.006 1.00 0.00 C ATOM 0 HA PRO A 65 1.873 -0.942 7.669 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -0.390 0.606 7.841 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.027 -0.072 6.280 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.856 -1.217 8.372 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -2.196 -0.890 6.684 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -1.499 -3.373 7.444 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.898 -2.732 5.927 1.00 0.00 H new ATOM 916 N HIS A 66 1.148 -2.016 10.199 1.00 0.00 N ATOM 917 CA HIS A 66 1.178 -1.968 11.655 1.00 0.00 C ATOM 918 C HIS A 66 2.505 -2.500 12.184 1.00 0.00 C ATOM 919 O HIS A 66 2.572 -3.052 13.282 1.00 0.00 O ATOM 920 CB HIS A 66 0.018 -2.777 12.240 1.00 0.00 C ATOM 921 CG HIS A 66 -1.314 -2.400 11.683 1.00 0.00 C ATOM 922 ND1 HIS A 66 -1.925 -1.198 11.959 1.00 0.00 N ATOM 923 CD2 HIS A 66 -2.160 -3.072 10.868 1.00 0.00 C ATOM 924 CE1 HIS A 66 -3.087 -1.148 11.340 1.00 0.00 C ATOM 925 NE2 HIS A 66 -3.254 -2.271 10.669 1.00 0.00 N ATOM 0 H HIS A 66 1.396 -2.924 9.806 1.00 0.00 H new ATOM 0 HA HIS A 66 1.073 -0.928 11.963 1.00 0.00 H new ATOM 0 HB2 HIS A 66 0.194 -3.836 12.053 1.00 0.00 H new ATOM 0 HB3 HIS A 66 0.001 -2.643 13.322 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -2.002 -4.056 10.452 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -3.786 -0.325 11.376 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -4.065 -2.505 10.096 1.00 0.00 H new ATOM 934 N CYS A 67 3.560 -2.331 11.392 1.00 0.00 N ATOM 935 CA CYS A 67 4.889 -2.794 11.774 1.00 0.00 C ATOM 936 C CYS A 67 5.594 -1.763 12.650 1.00 0.00 C ATOM 937 O CYS A 67 5.550 -0.564 12.303 1.00 0.00 O ATOM 938 CB CYS A 67 5.728 -3.081 10.528 1.00 0.00 C ATOM 939 SG CYS A 67 5.938 -1.646 9.425 1.00 0.00 S ATOM 940 OXT CYS A 67 6.183 -2.163 13.676 1.00 0.00 O ATOM 0 H CYS A 67 3.519 -1.876 10.480 1.00 0.00 H new ATOM 0 HA CYS A 67 4.776 -3.714 12.348 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.711 -3.434 10.839 1.00 0.00 H new ATOM 0 HB3 CYS A 67 5.261 -3.891 9.968 1.00 0.00 H new