USER MOD reduce.3.24.130724 H: found=0, std=0, add=538, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 536 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 5 GLN : amide:sc= -0.931 K(o=-0.93,f=-5.3!) USER MOD Set 1.2: A 35 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 17 CYS SG : rot 180:sc= 0.725 USER MOD Set 2.2: A 20 CYS SG : rot -87:sc= 1.55 USER MOD Set 2.3: A 69 TYR OH : rot -19:sc= 0.304 USER MOD Single : A 3 SER OG : rot 30:sc= 0.538 USER MOD Single : A 6 LYS NZ :NH3+ 158:sc= 0.911 (180deg=0.601) USER MOD Single : A 10 MET CE :methyl -168:sc= 0 (180deg=-0.159) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.0167 F(o=-1.2,f=-0.017) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0373 USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -127:sc= 1.23 (180deg=0.0738) USER MOD Single : A 31 MET CE :methyl 158:sc= -0.491 (180deg=-1.44) USER MOD Single : A 38 ASN :FLIP amide:sc= -0.0516 F(o=-1.3!,f=-0.052) USER MOD Single : A 40 ASN : amide:sc= -0.404 K(o=-0.4,f=-2.9) USER MOD Single : A 43 THR OG1 : rot -38:sc= 0.17 USER MOD Single : A 45 THR OG1 : rot -55:sc= 0.413 USER MOD Single : A 47 ASN : amide:sc= 0.336 X(o=0.34,f=0) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 78:sc= 1.11 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 HIS : no HD1:sc= -0.0249 X(o=-0.025,f=0) USER MOD ----------------------------------------------------------------- ATOM 39 N SER A 3 0.196 15.556 13.235 1.00 0.58 N ATOM 40 CA SER A 3 0.179 14.264 12.575 1.00 0.47 C ATOM 41 C SER A 3 1.624 13.926 12.215 1.00 0.45 C ATOM 42 O SER A 3 2.243 14.674 11.459 1.00 0.65 O ATOM 43 CB SER A 3 -0.688 14.396 11.317 1.00 0.57 C ATOM 44 OG SER A 3 -1.859 15.121 11.643 1.00 0.91 O ATOM 0 HA SER A 3 -0.232 13.474 13.204 1.00 0.47 H new ATOM 0 HB2 SER A 3 -0.135 14.908 10.529 1.00 0.57 H new ATOM 0 HB3 SER A 3 -0.949 13.410 10.934 1.00 0.57 H new ATOM 0 HG SER A 3 -1.664 15.746 12.373 1.00 0.91 H new ATOM 50 N GLU A 4 2.176 12.841 12.764 1.00 0.42 N ATOM 51 CA GLU A 4 3.457 12.338 12.294 1.00 0.42 C ATOM 52 C GLU A 4 3.304 11.763 10.884 1.00 0.39 C ATOM 53 O GLU A 4 2.209 11.715 10.329 1.00 0.63 O ATOM 54 CB GLU A 4 4.027 11.283 13.258 1.00 0.61 C ATOM 55 CG GLU A 4 5.121 11.809 14.180 1.00 0.90 C ATOM 56 CD GLU A 4 6.069 10.725 14.693 1.00 1.42 C ATOM 57 OE1 GLU A 4 5.982 9.575 14.203 1.00 2.65 O ATOM 58 OE2 GLU A 4 6.940 11.056 15.522 1.00 1.72 O ATOM 0 H GLU A 4 1.758 12.304 13.524 1.00 0.42 H new ATOM 0 HA GLU A 4 4.164 13.167 12.261 1.00 0.42 H new ATOM 0 HB2 GLU A 4 3.214 10.885 13.866 1.00 0.61 H new ATOM 0 HB3 GLU A 4 4.426 10.452 12.676 1.00 0.61 H new ATOM 0 HG2 GLU A 4 5.700 12.563 13.648 1.00 0.90 H new ATOM 0 HG3 GLU A 4 4.657 12.306 15.032 1.00 0.90 H new ATOM 65 N GLN A 5 4.417 11.302 10.316 1.00 0.34 N ATOM 66 CA GLN A 5 4.452 10.418 9.170 1.00 0.32 C ATOM 67 C GLN A 5 5.423 9.297 9.514 1.00 0.36 C ATOM 68 O GLN A 5 6.412 9.557 10.198 1.00 0.45 O ATOM 69 CB GLN A 5 4.985 11.184 7.962 1.00 0.38 C ATOM 70 CG GLN A 5 4.043 12.307 7.521 1.00 0.47 C ATOM 71 CD GLN A 5 2.982 11.871 6.516 1.00 0.41 C ATOM 72 OE1 GLN A 5 2.406 12.718 5.849 1.00 0.93 O ATOM 73 NE2 GLN A 5 2.727 10.571 6.360 1.00 0.43 N ATOM 0 H GLN A 5 5.346 11.546 10.658 1.00 0.34 H new ATOM 0 HA GLN A 5 3.460 10.031 8.937 1.00 0.32 H new ATOM 0 HB2 GLN A 5 5.960 11.606 8.204 1.00 0.38 H new ATOM 0 HB3 GLN A 5 5.134 10.492 7.133 1.00 0.38 H new ATOM 0 HG2 GLN A 5 3.548 12.718 8.401 1.00 0.47 H new ATOM 0 HG3 GLN A 5 4.634 13.112 7.083 1.00 0.47 H new ATOM 0 HE21 GLN A 5 3.221 9.883 6.928 1.00 0.43 H new ATOM 0 HE22 GLN A 5 2.039 10.265 5.672 1.00 0.43 H new ATOM 82 N LYS A 6 5.155 8.081 9.037 1.00 0.35 N ATOM 83 CA LYS A 6 6.113 6.989 8.990 1.00 0.42 C ATOM 84 C LYS A 6 5.990 6.263 7.650 1.00 0.36 C ATOM 85 O LYS A 6 4.958 6.362 6.978 1.00 0.29 O ATOM 86 CB LYS A 6 5.959 6.029 10.180 1.00 0.51 C ATOM 87 CG LYS A 6 6.466 6.633 11.503 1.00 0.98 C ATOM 88 CD LYS A 6 8.007 6.676 11.559 1.00 1.29 C ATOM 89 CE LYS A 6 8.588 7.978 12.138 1.00 2.49 C ATOM 90 NZ LYS A 6 8.065 8.315 13.479 1.00 3.67 N ATOM 0 H LYS A 6 4.240 7.827 8.664 1.00 0.35 H new ATOM 0 HA LYS A 6 7.117 7.405 9.073 1.00 0.42 H new ATOM 0 HB2 LYS A 6 4.909 5.758 10.289 1.00 0.51 H new ATOM 0 HB3 LYS A 6 6.506 5.109 9.972 1.00 0.51 H new ATOM 0 HG2 LYS A 6 6.070 7.642 11.618 1.00 0.98 H new ATOM 0 HG3 LYS A 6 6.088 6.045 12.340 1.00 0.98 H new ATOM 0 HD2 LYS A 6 8.360 5.837 12.159 1.00 1.29 H new ATOM 0 HD3 LYS A 6 8.399 6.534 10.552 1.00 1.29 H new ATOM 0 HE2 LYS A 6 9.673 7.889 12.192 1.00 2.49 H new ATOM 0 HE3 LYS A 6 8.369 8.799 11.455 1.00 2.49 H new ATOM 0 HZ1 LYS A 6 8.731 8.952 13.961 1.00 3.67 H new ATOM 0 HZ2 LYS A 6 7.142 8.786 13.384 1.00 3.67 H new ATOM 0 HZ3 LYS A 6 7.953 7.444 14.037 1.00 3.67 H new ATOM 104 N GLU A 7 7.059 5.544 7.296 1.00 0.46 N ATOM 105 CA GLU A 7 7.261 4.842 6.042 1.00 0.45 C ATOM 106 C GLU A 7 7.423 3.358 6.361 1.00 0.46 C ATOM 107 O GLU A 7 8.484 2.935 6.814 1.00 0.64 O ATOM 108 CB GLU A 7 8.515 5.358 5.310 1.00 0.45 C ATOM 109 CG GLU A 7 8.721 6.878 5.370 1.00 0.55 C ATOM 110 CD GLU A 7 9.533 7.295 6.590 1.00 0.66 C ATOM 111 OE1 GLU A 7 10.757 7.053 6.563 1.00 1.51 O ATOM 112 OE2 GLU A 7 8.914 7.822 7.538 1.00 1.61 O ATOM 0 H GLU A 7 7.854 5.435 7.925 1.00 0.46 H new ATOM 0 HA GLU A 7 6.406 5.010 5.387 1.00 0.45 H new ATOM 0 HB2 GLU A 7 9.392 4.870 5.735 1.00 0.45 H new ATOM 0 HB3 GLU A 7 8.458 5.055 4.265 1.00 0.45 H new ATOM 0 HG2 GLU A 7 9.229 7.211 4.465 1.00 0.55 H new ATOM 0 HG3 GLU A 7 7.751 7.375 5.393 1.00 0.55 H new ATOM 119 N ILE A 8 6.382 2.557 6.152 1.00 0.42 N ATOM 120 CA ILE A 8 6.455 1.129 6.365 1.00 0.42 C ATOM 121 C ILE A 8 7.045 0.494 5.097 1.00 0.38 C ATOM 122 O ILE A 8 7.053 1.152 4.053 1.00 0.37 O ATOM 123 CB ILE A 8 5.042 0.635 6.685 1.00 0.51 C ATOM 124 CG1 ILE A 8 4.104 1.583 7.441 1.00 1.13 C ATOM 125 CG2 ILE A 8 5.116 -0.709 7.383 1.00 0.91 C ATOM 126 CD1 ILE A 8 4.673 1.952 8.791 1.00 1.94 C ATOM 0 H ILE A 8 5.471 2.885 5.832 1.00 0.42 H new ATOM 0 HA ILE A 8 7.099 0.854 7.200 1.00 0.42 H new ATOM 0 HB ILE A 8 4.568 0.563 5.706 1.00 0.51 H new ATOM 0 HG12 ILE A 8 3.943 2.486 6.852 1.00 1.13 H new ATOM 0 HG13 ILE A 8 3.131 1.109 7.571 1.00 1.13 H new ATOM 0 HG21 ILE A 8 4.108 -1.057 7.609 1.00 0.91 H new ATOM 0 HG22 ILE A 8 5.612 -1.430 6.733 1.00 0.91 H new ATOM 0 HG23 ILE A 8 5.681 -0.607 8.309 1.00 0.91 H new ATOM 0 HD11 ILE A 8 3.986 2.625 9.304 1.00 1.94 H new ATOM 0 HD12 ILE A 8 4.810 1.050 9.387 1.00 1.94 H new ATOM 0 HD13 ILE A 8 5.634 2.448 8.657 1.00 1.94 H new ATOM 138 N ALA A 9 7.535 -0.753 5.152 1.00 0.38 N ATOM 139 CA ALA A 9 8.057 -1.468 3.986 1.00 0.34 C ATOM 140 C ALA A 9 7.557 -2.918 3.989 1.00 0.50 C ATOM 141 O ALA A 9 7.840 -3.667 4.918 1.00 0.86 O ATOM 142 CB ALA A 9 9.586 -1.423 3.995 1.00 0.33 C ATOM 0 H ALA A 9 7.579 -1.295 6.015 1.00 0.38 H new ATOM 0 HA ALA A 9 7.699 -0.985 3.077 1.00 0.34 H new ATOM 0 HB1 ALA A 9 9.971 -1.956 3.126 1.00 0.33 H new ATOM 0 HB2 ALA A 9 9.920 -0.386 3.962 1.00 0.33 H new ATOM 0 HB3 ALA A 9 9.959 -1.895 4.904 1.00 0.33 H new ATOM 148 N MET A 10 6.788 -3.324 2.975 1.00 0.33 N ATOM 149 CA MET A 10 6.153 -4.642 2.917 1.00 0.37 C ATOM 150 C MET A 10 6.324 -5.257 1.521 1.00 0.35 C ATOM 151 O MET A 10 6.890 -4.616 0.638 1.00 0.39 O ATOM 152 CB MET A 10 4.676 -4.498 3.317 1.00 0.55 C ATOM 153 CG MET A 10 4.504 -4.198 4.813 1.00 1.42 C ATOM 154 SD MET A 10 2.838 -3.717 5.340 1.00 1.94 S ATOM 155 CE MET A 10 2.701 -2.091 4.565 1.00 1.73 C ATOM 0 H MET A 10 6.587 -2.740 2.163 1.00 0.33 H new ATOM 0 HA MET A 10 6.632 -5.325 3.619 1.00 0.37 H new ATOM 0 HB2 MET A 10 4.220 -3.698 2.734 1.00 0.55 H new ATOM 0 HB3 MET A 10 4.144 -5.416 3.069 1.00 0.55 H new ATOM 0 HG2 MET A 10 4.801 -5.082 5.377 1.00 1.42 H new ATOM 0 HG3 MET A 10 5.194 -3.400 5.085 1.00 1.42 H new ATOM 0 HE1 MET A 10 1.829 -1.571 4.962 1.00 1.73 H new ATOM 0 HE2 MET A 10 3.598 -1.510 4.777 1.00 1.73 H new ATOM 0 HE3 MET A 10 2.592 -2.210 3.487 1.00 1.73 H new ATOM 165 N GLN A 11 5.856 -6.498 1.332 1.00 0.43 N ATOM 166 CA GLN A 11 5.807 -7.214 0.054 1.00 0.52 C ATOM 167 C GLN A 11 4.371 -7.241 -0.477 1.00 0.42 C ATOM 168 O GLN A 11 3.448 -6.930 0.269 1.00 0.38 O ATOM 169 CB GLN A 11 6.335 -8.648 0.261 1.00 0.68 C ATOM 170 CG GLN A 11 7.623 -8.963 -0.505 1.00 1.47 C ATOM 171 CD GLN A 11 7.248 -9.430 -1.908 1.00 2.10 C ATOM 172 OE1 GLN A 11 7.013 -8.497 -2.822 1.00 3.66 O flip ATOM 173 NE2 GLN A 11 7.101 -10.622 -2.153 1.00 1.82 N flip ATOM 0 H GLN A 11 5.485 -7.054 2.102 1.00 0.43 H new ATOM 0 HA GLN A 11 6.432 -6.704 -0.679 1.00 0.52 H new ATOM 0 HB2 GLN A 11 6.511 -8.808 1.325 1.00 0.68 H new ATOM 0 HB3 GLN A 11 5.563 -9.354 -0.044 1.00 0.68 H new ATOM 0 HG2 GLN A 11 8.259 -8.079 -0.557 1.00 1.47 H new ATOM 0 HG3 GLN A 11 8.192 -9.735 0.012 1.00 1.47 H new ATOM 0 HE21 GLN A 11 7.289 -11.318 -1.431 1.00 1.82 H new ATOM 0 HE22 GLN A 11 6.791 -10.918 -3.079 1.00 1.82 H new ATOM 182 N VAL A 12 4.159 -7.641 -1.735 1.00 0.48 N ATOM 183 CA VAL A 12 2.832 -7.821 -2.324 1.00 0.48 C ATOM 184 C VAL A 12 2.690 -9.195 -2.981 1.00 0.46 C ATOM 185 O VAL A 12 3.680 -9.764 -3.437 1.00 0.68 O ATOM 186 CB VAL A 12 2.543 -6.723 -3.358 1.00 0.84 C ATOM 187 CG1 VAL A 12 2.123 -5.412 -2.691 1.00 1.83 C ATOM 188 CG2 VAL A 12 3.739 -6.470 -4.279 1.00 1.59 C ATOM 0 H VAL A 12 4.919 -7.852 -2.382 1.00 0.48 H new ATOM 0 HA VAL A 12 2.107 -7.751 -1.513 1.00 0.48 H new ATOM 0 HB VAL A 12 1.714 -7.090 -3.963 1.00 0.84 H new ATOM 0 HG11 VAL A 12 1.928 -4.661 -3.456 1.00 1.83 H new ATOM 0 HG12 VAL A 12 1.219 -5.576 -2.104 1.00 1.83 H new ATOM 0 HG13 VAL A 12 2.923 -5.064 -2.037 1.00 1.83 H new ATOM 0 HG21 VAL A 12 3.489 -5.686 -4.994 1.00 1.59 H new ATOM 0 HG22 VAL A 12 4.597 -6.158 -3.684 1.00 1.59 H new ATOM 0 HG23 VAL A 12 3.984 -7.386 -4.817 1.00 1.59 H new ATOM 198 N SER A 13 1.448 -9.686 -3.063 1.00 0.44 N ATOM 199 CA SER A 13 1.070 -10.919 -3.746 1.00 0.47 C ATOM 200 C SER A 13 0.069 -10.615 -4.870 1.00 0.70 C ATOM 201 O SER A 13 -0.370 -9.477 -5.029 1.00 0.96 O ATOM 202 CB SER A 13 0.464 -11.878 -2.716 1.00 0.72 C ATOM 203 OG SER A 13 1.435 -12.202 -1.744 1.00 1.04 O ATOM 0 H SER A 13 0.651 -9.213 -2.637 1.00 0.44 H new ATOM 0 HA SER A 13 1.946 -11.382 -4.200 1.00 0.47 H new ATOM 0 HB2 SER A 13 -0.402 -11.418 -2.240 1.00 0.72 H new ATOM 0 HB3 SER A 13 0.112 -12.784 -3.210 1.00 0.72 H new ATOM 0 HG SER A 13 1.046 -12.814 -1.085 1.00 1.04 H new ATOM 209 N GLY A 14 -0.304 -11.629 -5.662 1.00 0.75 N ATOM 210 CA GLY A 14 -1.372 -11.531 -6.660 1.00 0.95 C ATOM 211 C GLY A 14 -0.926 -10.865 -7.967 1.00 1.29 C ATOM 212 O GLY A 14 -1.265 -11.337 -9.054 1.00 2.70 O ATOM 0 H GLY A 14 0.134 -12.550 -5.626 1.00 0.75 H new ATOM 0 HA2 GLY A 14 -1.746 -12.531 -6.880 1.00 0.95 H new ATOM 0 HA3 GLY A 14 -2.203 -10.965 -6.238 1.00 0.95 H new ATOM 216 N MET A 15 -0.193 -9.756 -7.850 1.00 0.88 N ATOM 217 CA MET A 15 0.303 -8.944 -8.954 1.00 0.92 C ATOM 218 C MET A 15 0.852 -9.761 -10.128 1.00 1.05 C ATOM 219 O MET A 15 1.515 -10.777 -9.929 1.00 1.30 O ATOM 220 CB MET A 15 1.355 -7.971 -8.415 1.00 0.91 C ATOM 221 CG MET A 15 2.652 -8.628 -7.925 1.00 0.95 C ATOM 222 SD MET A 15 3.987 -8.725 -9.144 1.00 1.50 S ATOM 223 CE MET A 15 5.266 -9.481 -8.118 1.00 2.06 C ATOM 0 H MET A 15 0.081 -9.386 -6.940 1.00 0.88 H new ATOM 0 HA MET A 15 -0.545 -8.397 -9.367 1.00 0.92 H new ATOM 0 HB2 MET A 15 1.601 -7.255 -9.199 1.00 0.91 H new ATOM 0 HB3 MET A 15 0.918 -7.406 -7.592 1.00 0.91 H new ATOM 0 HG2 MET A 15 3.014 -8.074 -7.059 1.00 0.95 H new ATOM 0 HG3 MET A 15 2.421 -9.637 -7.584 1.00 0.95 H new ATOM 0 HE1 MET A 15 6.172 -9.618 -8.708 1.00 2.06 H new ATOM 0 HE2 MET A 15 5.481 -8.833 -7.268 1.00 2.06 H new ATOM 0 HE3 MET A 15 4.918 -10.449 -7.757 1.00 2.06 H new ATOM 233 N THR A 16 0.577 -9.295 -11.349 1.00 1.06 N ATOM 234 CA THR A 16 1.024 -9.911 -12.597 1.00 1.18 C ATOM 235 C THR A 16 1.267 -8.907 -13.730 1.00 1.06 C ATOM 236 O THR A 16 2.303 -9.004 -14.383 1.00 1.49 O ATOM 237 CB THR A 16 0.114 -11.077 -13.032 1.00 1.98 C ATOM 238 OG1 THR A 16 -1.167 -10.943 -12.443 1.00 2.43 O ATOM 239 CG2 THR A 16 0.678 -12.439 -12.611 1.00 3.02 C ATOM 0 H THR A 16 0.020 -8.453 -11.499 1.00 1.06 H new ATOM 0 HA THR A 16 2.003 -10.336 -12.375 1.00 1.18 H new ATOM 0 HB THR A 16 0.054 -11.035 -14.120 1.00 1.98 H new ATOM 0 HG1 THR A 16 -1.737 -11.688 -12.727 1.00 2.43 H new ATOM 0 HG21 THR A 16 0.003 -13.229 -12.939 1.00 3.02 H new ATOM 0 HG22 THR A 16 1.657 -12.585 -13.068 1.00 3.02 H new ATOM 0 HG23 THR A 16 0.776 -12.473 -11.526 1.00 3.02 H new ATOM 247 N CYS A 17 0.372 -7.937 -13.979 1.00 1.31 N ATOM 248 CA CYS A 17 0.608 -6.993 -15.078 1.00 2.04 C ATOM 249 C CYS A 17 1.666 -5.936 -14.726 1.00 2.11 C ATOM 250 O CYS A 17 2.039 -5.133 -15.577 1.00 3.35 O ATOM 251 CB CYS A 17 -0.696 -6.370 -15.592 1.00 2.38 C ATOM 252 SG CYS A 17 -1.432 -5.256 -14.375 1.00 1.95 S ATOM 0 H CYS A 17 -0.490 -7.789 -13.455 1.00 1.31 H new ATOM 0 HA CYS A 17 1.022 -7.572 -15.903 1.00 2.04 H new ATOM 0 HB2 CYS A 17 -0.499 -5.822 -16.514 1.00 2.38 H new ATOM 0 HB3 CYS A 17 -1.405 -7.161 -15.837 1.00 2.38 H new ATOM 0 HG CYS A 17 -2.530 -4.753 -14.856 1.00 1.95 H new ATOM 257 N ALA A 18 2.152 -5.936 -13.478 1.00 1.76 N ATOM 258 CA ALA A 18 3.230 -5.076 -13.008 1.00 1.75 C ATOM 259 C ALA A 18 2.870 -3.592 -13.132 1.00 1.37 C ATOM 260 O ALA A 18 3.741 -2.754 -13.350 1.00 1.97 O ATOM 261 CB ALA A 18 4.541 -5.434 -13.723 1.00 2.43 C ATOM 0 H ALA A 18 1.791 -6.555 -12.752 1.00 1.76 H new ATOM 0 HA ALA A 18 3.378 -5.254 -11.943 1.00 1.75 H new ATOM 0 HB1 ALA A 18 5.340 -4.785 -13.364 1.00 2.43 H new ATOM 0 HB2 ALA A 18 4.797 -6.473 -13.516 1.00 2.43 H new ATOM 0 HB3 ALA A 18 4.418 -5.298 -14.798 1.00 2.43 H new ATOM 267 N ALA A 19 1.583 -3.267 -12.956 1.00 1.01 N ATOM 268 CA ALA A 19 1.068 -1.906 -13.055 1.00 0.69 C ATOM 269 C ALA A 19 -0.045 -1.662 -12.035 1.00 0.49 C ATOM 270 O ALA A 19 -0.045 -0.636 -11.357 1.00 0.50 O ATOM 271 CB ALA A 19 0.596 -1.636 -14.486 1.00 0.75 C ATOM 0 H ALA A 19 0.864 -3.957 -12.738 1.00 1.01 H new ATOM 0 HA ALA A 19 1.869 -1.205 -12.820 1.00 0.69 H new ATOM 0 HB1 ALA A 19 0.212 -0.618 -14.557 1.00 0.75 H new ATOM 0 HB2 ALA A 19 1.433 -1.756 -15.174 1.00 0.75 H new ATOM 0 HB3 ALA A 19 -0.193 -2.341 -14.748 1.00 0.75 H new ATOM 277 N CYS A 20 -0.976 -2.610 -11.884 1.00 0.53 N ATOM 278 CA CYS A 20 -2.022 -2.559 -10.865 1.00 0.50 C ATOM 279 C CYS A 20 -1.454 -2.313 -9.460 1.00 0.39 C ATOM 280 O CYS A 20 -2.066 -1.623 -8.645 1.00 0.43 O ATOM 281 CB CYS A 20 -2.860 -3.844 -10.928 1.00 0.67 C ATOM 282 SG CYS A 20 -1.823 -5.332 -10.860 1.00 2.67 S ATOM 0 H CYS A 20 -1.022 -3.441 -12.473 1.00 0.53 H new ATOM 0 HA CYS A 20 -2.668 -1.707 -11.077 1.00 0.50 H new ATOM 0 HB2 CYS A 20 -3.568 -3.857 -10.099 1.00 0.67 H new ATOM 0 HB3 CYS A 20 -3.445 -3.851 -11.847 1.00 0.67 H new ATOM 0 HG CYS A 20 -1.447 -5.654 -12.062 1.00 2.67 H new ATOM 287 N ALA A 21 -0.253 -2.836 -9.202 1.00 0.32 N ATOM 288 CA ALA A 21 0.507 -2.583 -7.987 1.00 0.30 C ATOM 289 C ALA A 21 0.610 -1.081 -7.679 1.00 0.28 C ATOM 290 O ALA A 21 0.599 -0.673 -6.526 1.00 0.31 O ATOM 291 CB ALA A 21 1.887 -3.236 -8.127 1.00 0.41 C ATOM 0 H ALA A 21 0.225 -3.461 -9.851 1.00 0.32 H new ATOM 0 HA ALA A 21 -0.014 -3.025 -7.138 1.00 0.30 H new ATOM 0 HB1 ALA A 21 2.469 -3.055 -7.223 1.00 0.41 H new ATOM 0 HB2 ALA A 21 1.768 -4.310 -8.273 1.00 0.41 H new ATOM 0 HB3 ALA A 21 2.406 -2.809 -8.985 1.00 0.41 H new ATOM 297 N ALA A 22 0.688 -0.222 -8.697 1.00 0.28 N ATOM 298 CA ALA A 22 0.617 1.213 -8.481 1.00 0.30 C ATOM 299 C ALA A 22 -0.795 1.605 -8.062 1.00 0.30 C ATOM 300 O ALA A 22 -0.978 2.342 -7.097 1.00 0.31 O ATOM 301 CB ALA A 22 1.037 1.953 -9.751 1.00 0.34 C ATOM 0 H ALA A 22 0.800 -0.499 -9.672 1.00 0.28 H new ATOM 0 HA ALA A 22 1.302 1.493 -7.681 1.00 0.30 H new ATOM 0 HB1 ALA A 22 0.981 3.028 -9.581 1.00 0.34 H new ATOM 0 HB2 ALA A 22 2.060 1.679 -10.010 1.00 0.34 H new ATOM 0 HB3 ALA A 22 0.370 1.680 -10.569 1.00 0.34 H new ATOM 307 N ARG A 23 -1.799 1.143 -8.811 1.00 0.33 N ATOM 308 CA ARG A 23 -3.183 1.537 -8.607 1.00 0.33 C ATOM 309 C ARG A 23 -3.594 1.325 -7.154 1.00 0.31 C ATOM 310 O ARG A 23 -4.211 2.217 -6.572 1.00 0.30 O ATOM 311 CB ARG A 23 -4.118 0.799 -9.579 1.00 0.38 C ATOM 312 CG ARG A 23 -3.838 1.172 -11.044 1.00 0.62 C ATOM 313 CD ARG A 23 -4.508 2.499 -11.435 1.00 1.72 C ATOM 314 NE ARG A 23 -5.938 2.306 -11.733 1.00 2.26 N ATOM 315 CZ ARG A 23 -6.850 3.283 -11.867 1.00 3.61 C ATOM 316 NH1 ARG A 23 -6.529 4.549 -11.572 1.00 4.79 N ATOM 317 NH2 ARG A 23 -8.080 2.992 -12.304 1.00 4.30 N ATOM 0 H ARG A 23 -1.668 0.483 -9.577 1.00 0.33 H new ATOM 0 HA ARG A 23 -3.272 2.602 -8.823 1.00 0.33 H new ATOM 0 HB2 ARG A 23 -3.999 -0.277 -9.450 1.00 0.38 H new ATOM 0 HB3 ARG A 23 -5.154 1.037 -9.336 1.00 0.38 H new ATOM 0 HG2 ARG A 23 -2.762 1.249 -11.200 1.00 0.62 H new ATOM 0 HG3 ARG A 23 -4.199 0.377 -11.697 1.00 0.62 H new ATOM 0 HD2 ARG A 23 -4.397 3.219 -10.624 1.00 1.72 H new ATOM 0 HD3 ARG A 23 -4.006 2.920 -12.306 1.00 1.72 H new ATOM 0 HE ARG A 23 -6.264 1.346 -11.848 1.00 2.26 H new ATOM 0 HH11 ARG A 23 -5.590 4.774 -11.244 1.00 4.79 H new ATOM 0 HH12 ARG A 23 -7.224 5.289 -11.675 1.00 4.79 H new ATOM 0 HH21 ARG A 23 -8.325 2.029 -12.535 1.00 4.30 H new ATOM 0 HH22 ARG A 23 -8.774 3.733 -12.406 1.00 4.30 H new ATOM 331 N ILE A 24 -3.230 0.185 -6.557 1.00 0.34 N ATOM 332 CA ILE A 24 -3.568 -0.042 -5.157 1.00 0.36 C ATOM 333 C ILE A 24 -2.956 1.030 -4.249 1.00 0.34 C ATOM 334 O ILE A 24 -3.696 1.700 -3.537 1.00 0.37 O ATOM 335 CB ILE A 24 -3.327 -1.485 -4.694 1.00 0.41 C ATOM 336 CG1 ILE A 24 -1.839 -1.739 -4.488 1.00 0.44 C ATOM 337 CG2 ILE A 24 -3.978 -2.458 -5.681 1.00 0.52 C ATOM 338 CD1 ILE A 24 -1.427 -3.200 -4.365 1.00 0.41 C ATOM 0 H ILE A 24 -2.717 -0.572 -7.009 1.00 0.34 H new ATOM 0 HA ILE A 24 -4.648 0.075 -5.067 1.00 0.36 H new ATOM 0 HB ILE A 24 -3.798 -1.650 -3.725 1.00 0.41 H new ATOM 0 HG12 ILE A 24 -1.295 -1.297 -5.323 1.00 0.44 H new ATOM 0 HG13 ILE A 24 -1.521 -1.214 -3.587 1.00 0.44 H new ATOM 0 HG21 ILE A 24 -3.805 -3.482 -5.350 1.00 0.52 H new ATOM 0 HG22 ILE A 24 -5.050 -2.267 -5.726 1.00 0.52 H new ATOM 0 HG23 ILE A 24 -3.542 -2.318 -6.670 1.00 0.52 H new ATOM 0 HD11 ILE A 24 -0.348 -3.263 -4.221 1.00 0.41 H new ATOM 0 HD12 ILE A 24 -1.934 -3.650 -3.511 1.00 0.41 H new ATOM 0 HD13 ILE A 24 -1.704 -3.734 -5.274 1.00 0.41 H new ATOM 350 N GLU A 25 -1.640 1.252 -4.312 1.00 0.32 N ATOM 351 CA GLU A 25 -0.963 2.284 -3.534 1.00 0.30 C ATOM 352 C GLU A 25 -1.577 3.664 -3.768 1.00 0.26 C ATOM 353 O GLU A 25 -1.773 4.423 -2.824 1.00 0.27 O ATOM 354 CB GLU A 25 0.541 2.290 -3.860 1.00 0.31 C ATOM 355 CG GLU A 25 1.344 1.498 -2.821 1.00 0.38 C ATOM 356 CD GLU A 25 0.772 0.111 -2.583 1.00 1.12 C ATOM 357 OE1 GLU A 25 0.981 -0.741 -3.468 1.00 2.19 O ATOM 358 OE2 GLU A 25 0.141 -0.066 -1.518 1.00 2.16 O ATOM 0 H GLU A 25 -1.013 0.714 -4.910 1.00 0.32 H new ATOM 0 HA GLU A 25 -1.094 2.049 -2.478 1.00 0.30 H new ATOM 0 HB2 GLU A 25 0.702 1.862 -4.849 1.00 0.31 H new ATOM 0 HB3 GLU A 25 0.903 3.318 -3.895 1.00 0.31 H new ATOM 0 HG2 GLU A 25 2.378 1.410 -3.155 1.00 0.38 H new ATOM 0 HG3 GLU A 25 1.359 2.048 -1.880 1.00 0.38 H new ATOM 365 N LYS A 26 -1.854 4.022 -5.021 1.00 0.27 N ATOM 366 CA LYS A 26 -2.332 5.358 -5.353 1.00 0.30 C ATOM 367 C LYS A 26 -3.774 5.553 -4.881 1.00 0.31 C ATOM 368 O LYS A 26 -4.114 6.614 -4.362 1.00 0.43 O ATOM 369 CB LYS A 26 -2.139 5.681 -6.842 1.00 0.37 C ATOM 370 CG LYS A 26 -0.683 5.593 -7.343 1.00 0.65 C ATOM 371 CD LYS A 26 0.347 6.360 -6.495 1.00 1.10 C ATOM 372 CE LYS A 26 1.787 6.138 -6.988 1.00 0.85 C ATOM 373 NZ LYS A 26 2.054 6.763 -8.300 1.00 1.85 N ATOM 0 H LYS A 26 -1.754 3.401 -5.824 1.00 0.27 H new ATOM 0 HA LYS A 26 -1.721 6.081 -4.812 1.00 0.30 H new ATOM 0 HB2 LYS A 26 -2.752 4.997 -7.429 1.00 0.37 H new ATOM 0 HB3 LYS A 26 -2.513 6.687 -7.032 1.00 0.37 H new ATOM 0 HG2 LYS A 26 -0.391 4.544 -7.380 1.00 0.65 H new ATOM 0 HG3 LYS A 26 -0.643 5.971 -8.365 1.00 0.65 H new ATOM 0 HD2 LYS A 26 0.116 7.425 -6.521 1.00 1.10 H new ATOM 0 HD3 LYS A 26 0.268 6.042 -5.455 1.00 1.10 H new ATOM 0 HE2 LYS A 26 2.483 6.541 -6.252 1.00 0.85 H new ATOM 0 HE3 LYS A 26 1.980 5.067 -7.056 1.00 0.85 H new ATOM 0 HZ1 LYS A 26 3.039 6.579 -8.578 1.00 1.85 H new ATOM 0 HZ2 LYS A 26 1.412 6.361 -9.013 1.00 1.85 H new ATOM 0 HZ3 LYS A 26 1.899 7.789 -8.234 1.00 1.85 H new ATOM 387 N GLY A 27 -4.626 4.536 -5.025 1.00 0.30 N ATOM 388 CA GLY A 27 -5.947 4.570 -4.416 1.00 0.37 C ATOM 389 C GLY A 27 -5.810 4.627 -2.898 1.00 0.47 C ATOM 390 O GLY A 27 -6.484 5.408 -2.236 1.00 0.74 O ATOM 0 H GLY A 27 -4.423 3.688 -5.554 1.00 0.30 H new ATOM 0 HA2 GLY A 27 -6.501 5.438 -4.774 1.00 0.37 H new ATOM 0 HA3 GLY A 27 -6.515 3.687 -4.707 1.00 0.37 H new ATOM 394 N LEU A 28 -4.912 3.829 -2.327 1.00 0.36 N ATOM 395 CA LEU A 28 -4.678 3.822 -0.892 1.00 0.44 C ATOM 396 C LEU A 28 -4.240 5.228 -0.439 1.00 0.48 C ATOM 397 O LEU A 28 -4.681 5.739 0.587 1.00 0.64 O ATOM 398 CB LEU A 28 -3.727 2.657 -0.563 1.00 0.47 C ATOM 399 CG LEU A 28 -3.387 2.424 0.914 1.00 0.66 C ATOM 400 CD1 LEU A 28 -2.172 3.268 1.287 1.00 2.38 C ATOM 401 CD2 LEU A 28 -4.570 2.662 1.860 1.00 1.98 C ATOM 0 H LEU A 28 -4.330 3.172 -2.847 1.00 0.36 H new ATOM 0 HA LEU A 28 -5.579 3.627 -0.310 1.00 0.44 H new ATOM 0 HB2 LEU A 28 -4.167 1.741 -0.957 1.00 0.47 H new ATOM 0 HB3 LEU A 28 -2.794 2.820 -1.102 1.00 0.47 H new ATOM 0 HG LEU A 28 -3.145 1.368 1.039 1.00 0.66 H new ATOM 0 HD11 LEU A 28 -1.925 3.107 2.336 1.00 2.38 H new ATOM 0 HD12 LEU A 28 -1.324 2.979 0.666 1.00 2.38 H new ATOM 0 HD13 LEU A 28 -2.398 4.322 1.125 1.00 2.38 H new ATOM 0 HD21 LEU A 28 -4.257 2.479 2.888 1.00 1.98 H new ATOM 0 HD22 LEU A 28 -4.912 3.693 1.763 1.00 1.98 H new ATOM 0 HD23 LEU A 28 -5.384 1.984 1.602 1.00 1.98 H new ATOM 413 N LYS A 29 -3.453 5.924 -1.258 1.00 0.40 N ATOM 414 CA LYS A 29 -3.060 7.306 -1.021 1.00 0.50 C ATOM 415 C LYS A 29 -4.248 8.275 -0.907 1.00 0.62 C ATOM 416 O LYS A 29 -4.081 9.381 -0.397 1.00 0.93 O ATOM 417 CB LYS A 29 -2.130 7.760 -2.149 1.00 0.52 C ATOM 418 CG LYS A 29 -1.118 8.788 -1.652 1.00 0.83 C ATOM 419 CD LYS A 29 -0.609 9.628 -2.835 1.00 1.21 C ATOM 420 CE LYS A 29 -1.494 10.859 -3.045 1.00 1.49 C ATOM 421 NZ LYS A 29 -1.226 11.902 -2.031 1.00 2.39 N ATOM 0 H LYS A 29 -3.066 5.534 -2.118 1.00 0.40 H new ATOM 0 HA LYS A 29 -2.552 7.332 -0.057 1.00 0.50 H new ATOM 0 HB2 LYS A 29 -1.604 6.898 -2.559 1.00 0.52 H new ATOM 0 HB3 LYS A 29 -2.720 8.189 -2.959 1.00 0.52 H new ATOM 0 HG2 LYS A 29 -1.579 9.435 -0.906 1.00 0.83 H new ATOM 0 HG3 LYS A 29 -0.283 8.284 -1.165 1.00 0.83 H new ATOM 0 HD2 LYS A 29 0.419 9.940 -2.650 1.00 1.21 H new ATOM 0 HD3 LYS A 29 -0.600 9.022 -3.741 1.00 1.21 H new ATOM 0 HE2 LYS A 29 -1.321 11.266 -4.041 1.00 1.49 H new ATOM 0 HE3 LYS A 29 -2.543 10.566 -2.998 1.00 1.49 H new ATOM 0 HZ1 LYS A 29 -2.118 12.179 -1.574 1.00 2.39 H new ATOM 0 HZ2 LYS A 29 -0.571 11.529 -1.314 1.00 2.39 H new ATOM 0 HZ3 LYS A 29 -0.800 12.732 -2.491 1.00 2.39 H new ATOM 435 N ARG A 30 -5.427 7.902 -1.418 1.00 0.48 N ATOM 436 CA ARG A 30 -6.644 8.703 -1.324 1.00 0.54 C ATOM 437 C ARG A 30 -7.372 8.486 0.011 1.00 0.55 C ATOM 438 O ARG A 30 -8.371 9.157 0.265 1.00 0.59 O ATOM 439 CB ARG A 30 -7.565 8.378 -2.518 1.00 0.56 C ATOM 440 CG ARG A 30 -7.510 9.456 -3.600 1.00 0.84 C ATOM 441 CD ARG A 30 -8.413 9.041 -4.772 1.00 1.88 C ATOM 442 NE ARG A 30 -8.195 9.884 -5.957 1.00 2.48 N ATOM 443 CZ ARG A 30 -8.688 11.118 -6.146 1.00 2.64 C ATOM 444 NH1 ARG A 30 -9.438 11.689 -5.198 1.00 3.02 N ATOM 445 NH2 ARG A 30 -8.424 11.774 -7.282 1.00 3.29 N ATOM 0 H ARG A 30 -5.560 7.021 -1.915 1.00 0.48 H new ATOM 0 HA ARG A 30 -6.366 9.756 -1.360 1.00 0.54 H new ATOM 0 HB2 ARG A 30 -7.275 7.419 -2.948 1.00 0.56 H new ATOM 0 HB3 ARG A 30 -8.591 8.272 -2.165 1.00 0.56 H new ATOM 0 HG2 ARG A 30 -7.838 10.413 -3.194 1.00 0.84 H new ATOM 0 HG3 ARG A 30 -6.485 9.590 -3.945 1.00 0.84 H new ATOM 0 HD2 ARG A 30 -8.221 7.999 -5.027 1.00 1.88 H new ATOM 0 HD3 ARG A 30 -9.457 9.107 -4.467 1.00 1.88 H new ATOM 0 HE ARG A 30 -7.617 9.496 -6.703 1.00 2.48 H new ATOM 0 HH11 ARG A 30 -9.635 11.187 -4.332 1.00 3.02 H new ATOM 0 HH12 ARG A 30 -9.813 12.627 -5.340 1.00 3.02 H new ATOM 0 HH21 ARG A 30 -7.849 11.336 -8.002 1.00 3.29 H new ATOM 0 HH22 ARG A 30 -8.798 12.712 -7.428 1.00 3.29 H new ATOM 459 N MET A 31 -6.919 7.545 0.845 1.00 0.53 N ATOM 460 CA MET A 31 -7.597 7.187 2.084 1.00 0.50 C ATOM 461 C MET A 31 -7.137 8.122 3.206 1.00 0.39 C ATOM 462 O MET A 31 -6.027 8.652 3.132 1.00 0.38 O ATOM 463 CB MET A 31 -7.282 5.722 2.417 1.00 0.60 C ATOM 464 CG MET A 31 -7.579 4.813 1.221 1.00 1.98 C ATOM 465 SD MET A 31 -9.298 4.707 0.681 1.00 3.60 S ATOM 466 CE MET A 31 -9.031 3.766 -0.837 1.00 4.63 C ATOM 0 H MET A 31 -6.067 7.011 0.674 1.00 0.53 H new ATOM 0 HA MET A 31 -8.676 7.296 1.974 1.00 0.50 H new ATOM 0 HB2 MET A 31 -6.234 5.627 2.700 1.00 0.60 H new ATOM 0 HB3 MET A 31 -7.874 5.405 3.276 1.00 0.60 H new ATOM 0 HG2 MET A 31 -6.979 5.156 0.378 1.00 1.98 H new ATOM 0 HG3 MET A 31 -7.238 3.807 1.467 1.00 1.98 H new ATOM 0 HE1 MET A 31 -9.955 3.262 -1.120 1.00 4.63 H new ATOM 0 HE2 MET A 31 -8.727 4.443 -1.636 1.00 4.63 H new ATOM 0 HE3 MET A 31 -8.249 3.024 -0.673 1.00 4.63 H new ATOM 476 N PRO A 32 -7.959 8.335 4.247 1.00 0.43 N ATOM 477 CA PRO A 32 -7.559 9.144 5.386 1.00 0.40 C ATOM 478 C PRO A 32 -6.268 8.596 6.001 1.00 0.44 C ATOM 479 O PRO A 32 -5.971 7.404 5.903 1.00 0.73 O ATOM 480 CB PRO A 32 -8.746 9.122 6.357 1.00 0.50 C ATOM 481 CG PRO A 32 -9.504 7.852 5.976 1.00 0.58 C ATOM 482 CD PRO A 32 -9.276 7.757 4.468 1.00 0.56 C ATOM 0 HA PRO A 32 -7.331 10.173 5.108 1.00 0.40 H new ATOM 0 HB2 PRO A 32 -8.414 9.094 7.395 1.00 0.50 H new ATOM 0 HB3 PRO A 32 -9.370 10.009 6.246 1.00 0.50 H new ATOM 0 HG2 PRO A 32 -9.116 6.978 6.499 1.00 0.58 H new ATOM 0 HG3 PRO A 32 -10.564 7.925 6.220 1.00 0.58 H new ATOM 0 HD2 PRO A 32 -9.315 6.722 4.128 1.00 0.56 H new ATOM 0 HD3 PRO A 32 -10.043 8.302 3.918 1.00 0.56 H new ATOM 490 N GLY A 33 -5.449 9.492 6.555 1.00 0.42 N ATOM 491 CA GLY A 33 -4.231 9.127 7.257 1.00 0.43 C ATOM 492 C GLY A 33 -3.039 8.929 6.328 1.00 0.38 C ATOM 493 O GLY A 33 -1.904 9.203 6.720 1.00 0.50 O ATOM 0 H GLY A 33 -5.619 10.497 6.525 1.00 0.42 H new ATOM 0 HA2 GLY A 33 -3.992 9.903 7.984 1.00 0.43 H new ATOM 0 HA3 GLY A 33 -4.404 8.208 7.817 1.00 0.43 H new ATOM 497 N VAL A 34 -3.265 8.439 5.108 1.00 0.35 N ATOM 498 CA VAL A 34 -2.189 8.270 4.148 1.00 0.29 C ATOM 499 C VAL A 34 -1.928 9.598 3.449 1.00 0.33 C ATOM 500 O VAL A 34 -2.869 10.290 3.066 1.00 0.57 O ATOM 501 CB VAL A 34 -2.503 7.157 3.140 1.00 0.34 C ATOM 502 CG1 VAL A 34 -1.226 6.864 2.336 1.00 0.30 C ATOM 503 CG2 VAL A 34 -2.981 5.890 3.861 1.00 0.46 C ATOM 0 H VAL A 34 -4.184 8.155 4.768 1.00 0.35 H new ATOM 0 HA VAL A 34 -1.287 7.964 4.678 1.00 0.29 H new ATOM 0 HB VAL A 34 -3.303 7.478 2.473 1.00 0.34 H new ATOM 0 HG11 VAL A 34 -1.425 6.074 1.612 1.00 0.30 H new ATOM 0 HG12 VAL A 34 -0.911 7.766 1.812 1.00 0.30 H new ATOM 0 HG13 VAL A 34 -0.435 6.543 3.014 1.00 0.30 H new ATOM 0 HG21 VAL A 34 -3.198 5.114 3.127 1.00 0.46 H new ATOM 0 HG22 VAL A 34 -2.202 5.541 4.539 1.00 0.46 H new ATOM 0 HG23 VAL A 34 -3.883 6.114 4.430 1.00 0.46 H new ATOM 513 N THR A 35 -0.651 9.934 3.261 1.00 0.25 N ATOM 514 CA THR A 35 -0.254 11.127 2.533 1.00 0.29 C ATOM 515 C THR A 35 0.389 10.730 1.210 1.00 0.31 C ATOM 516 O THR A 35 -0.045 11.238 0.175 1.00 0.49 O ATOM 517 CB THR A 35 0.587 12.039 3.437 1.00 0.39 C ATOM 518 OG1 THR A 35 -0.247 13.041 3.987 1.00 0.91 O ATOM 519 CG2 THR A 35 1.779 12.702 2.747 1.00 0.74 C ATOM 0 H THR A 35 0.133 9.383 3.611 1.00 0.25 H new ATOM 0 HA THR A 35 -1.118 11.732 2.258 1.00 0.29 H new ATOM 0 HB THR A 35 1.009 11.392 4.206 1.00 0.39 H new ATOM 0 HG1 THR A 35 0.284 13.626 4.567 1.00 0.91 H new ATOM 0 HG21 THR A 35 2.313 13.326 3.463 1.00 0.74 H new ATOM 0 HG22 THR A 35 2.451 11.934 2.364 1.00 0.74 H new ATOM 0 HG23 THR A 35 1.424 13.319 1.921 1.00 0.74 H new ATOM 527 N ASP A 36 1.361 9.808 1.207 1.00 0.27 N ATOM 528 CA ASP A 36 2.013 9.366 -0.013 1.00 0.32 C ATOM 529 C ASP A 36 2.210 7.860 0.020 1.00 0.26 C ATOM 530 O ASP A 36 2.099 7.233 1.070 1.00 0.23 O ATOM 531 CB ASP A 36 3.300 10.154 -0.293 1.00 0.45 C ATOM 532 CG ASP A 36 3.014 11.278 -1.284 1.00 0.84 C ATOM 533 OD1 ASP A 36 2.622 10.934 -2.423 1.00 1.57 O ATOM 534 OD2 ASP A 36 3.129 12.452 -0.880 1.00 2.33 O ATOM 0 H ASP A 36 1.710 9.355 2.052 1.00 0.27 H new ATOM 0 HA ASP A 36 1.364 9.583 -0.862 1.00 0.32 H new ATOM 0 HB2 ASP A 36 3.693 10.567 0.636 1.00 0.45 H new ATOM 0 HB3 ASP A 36 4.064 9.489 -0.695 1.00 0.45 H new ATOM 539 N ALA A 37 2.422 7.264 -1.149 1.00 0.30 N ATOM 540 CA ALA A 37 2.617 5.826 -1.279 1.00 0.33 C ATOM 541 C ALA A 37 3.384 5.499 -2.559 1.00 0.36 C ATOM 542 O ALA A 37 3.266 6.226 -3.547 1.00 0.45 O ATOM 543 CB ALA A 37 1.261 5.120 -1.214 1.00 0.41 C ATOM 0 H ALA A 37 2.463 7.767 -2.035 1.00 0.30 H new ATOM 0 HA ALA A 37 3.224 5.461 -0.451 1.00 0.33 H new ATOM 0 HB1 ALA A 37 1.406 4.044 -1.311 1.00 0.41 H new ATOM 0 HB2 ALA A 37 0.783 5.337 -0.259 1.00 0.41 H new ATOM 0 HB3 ALA A 37 0.626 5.475 -2.026 1.00 0.41 H new ATOM 549 N ASN A 38 4.199 4.435 -2.537 1.00 0.31 N ATOM 550 CA ASN A 38 5.233 4.187 -3.537 1.00 0.34 C ATOM 551 C ASN A 38 5.500 2.684 -3.601 1.00 0.31 C ATOM 552 O ASN A 38 5.948 2.087 -2.623 1.00 0.30 O ATOM 553 CB ASN A 38 6.554 4.937 -3.242 1.00 0.38 C ATOM 554 CG ASN A 38 6.607 5.762 -1.955 1.00 0.38 C ATOM 555 OD1 ASN A 38 6.361 5.146 -0.802 1.00 0.50 O flip ATOM 556 ND2 ASN A 38 6.886 6.954 -1.990 1.00 0.35 N flip ATOM 0 H ASN A 38 4.154 3.717 -1.814 1.00 0.31 H new ATOM 0 HA ASN A 38 4.867 4.564 -4.492 1.00 0.34 H new ATOM 0 HB2 ASN A 38 7.360 4.204 -3.209 1.00 0.38 H new ATOM 0 HB3 ASN A 38 6.761 5.602 -4.080 1.00 0.38 H new ATOM 0 HD21 ASN A 38 7.071 7.408 -2.884 1.00 0.35 H new ATOM 0 HD22 ASN A 38 6.933 7.492 -1.125 1.00 0.35 H new ATOM 563 N VAL A 39 5.230 2.074 -4.754 1.00 0.39 N ATOM 564 CA VAL A 39 5.328 0.639 -4.954 1.00 0.29 C ATOM 565 C VAL A 39 6.710 0.280 -5.521 1.00 0.31 C ATOM 566 O VAL A 39 6.952 0.374 -6.723 1.00 0.60 O ATOM 567 CB VAL A 39 4.109 0.186 -5.782 1.00 0.32 C ATOM 568 CG1 VAL A 39 4.076 0.664 -7.241 1.00 0.47 C ATOM 569 CG2 VAL A 39 3.927 -1.328 -5.734 1.00 0.43 C ATOM 0 H VAL A 39 4.931 2.578 -5.589 1.00 0.39 H new ATOM 0 HA VAL A 39 5.278 0.079 -4.020 1.00 0.29 H new ATOM 0 HB VAL A 39 3.273 0.684 -5.291 1.00 0.32 H new ATOM 0 HG11 VAL A 39 3.176 0.287 -7.727 1.00 0.47 H new ATOM 0 HG12 VAL A 39 4.073 1.754 -7.267 1.00 0.47 H new ATOM 0 HG13 VAL A 39 4.955 0.291 -7.766 1.00 0.47 H new ATOM 0 HG21 VAL A 39 3.058 -1.609 -6.329 1.00 0.43 H new ATOM 0 HG22 VAL A 39 4.815 -1.814 -6.137 1.00 0.43 H new ATOM 0 HG23 VAL A 39 3.777 -1.644 -4.702 1.00 0.43 H new ATOM 579 N ASN A 40 7.654 -0.122 -4.666 1.00 0.34 N ATOM 580 CA ASN A 40 9.028 -0.406 -5.078 1.00 0.34 C ATOM 581 C ASN A 40 9.132 -1.834 -5.633 1.00 0.34 C ATOM 582 O ASN A 40 9.930 -2.662 -5.189 1.00 0.35 O ATOM 583 CB ASN A 40 9.966 -0.179 -3.886 1.00 0.36 C ATOM 584 CG ASN A 40 11.437 -0.215 -4.291 1.00 0.42 C ATOM 585 OD1 ASN A 40 11.773 -0.354 -5.465 1.00 0.55 O ATOM 586 ND2 ASN A 40 12.332 -0.049 -3.323 1.00 0.61 N ATOM 0 H ASN A 40 7.486 -0.259 -3.669 1.00 0.34 H new ATOM 0 HA ASN A 40 9.327 0.269 -5.880 1.00 0.34 H new ATOM 0 HB2 ASN A 40 9.741 0.784 -3.428 1.00 0.36 H new ATOM 0 HB3 ASN A 40 9.781 -0.942 -3.130 1.00 0.36 H new ATOM 0 HD21 ASN A 40 13.327 -0.034 -3.546 1.00 0.61 H new ATOM 0 HD22 ASN A 40 12.024 0.064 -2.357 1.00 0.61 H new ATOM 593 N LEU A 41 8.324 -2.112 -6.656 1.00 0.37 N ATOM 594 CA LEU A 41 8.230 -3.435 -7.263 1.00 0.41 C ATOM 595 C LEU A 41 9.499 -3.768 -8.045 1.00 0.45 C ATOM 596 O LEU A 41 9.817 -4.940 -8.224 1.00 0.54 O ATOM 597 CB LEU A 41 6.950 -3.534 -8.108 1.00 0.46 C ATOM 598 CG LEU A 41 5.818 -4.313 -7.417 1.00 0.60 C ATOM 599 CD1 LEU A 41 5.960 -5.820 -7.653 1.00 0.89 C ATOM 600 CD2 LEU A 41 5.711 -4.036 -5.910 1.00 1.14 C ATOM 0 H LEU A 41 7.713 -1.419 -7.088 1.00 0.37 H new ATOM 0 HA LEU A 41 8.154 -4.191 -6.481 1.00 0.41 H new ATOM 0 HB2 LEU A 41 6.599 -2.529 -8.341 1.00 0.46 H new ATOM 0 HB3 LEU A 41 7.186 -4.017 -9.056 1.00 0.46 H new ATOM 0 HG LEU A 41 4.897 -3.953 -7.875 1.00 0.60 H new ATOM 0 HD11 LEU A 41 5.146 -6.345 -7.153 1.00 0.89 H new ATOM 0 HD12 LEU A 41 5.922 -6.026 -8.723 1.00 0.89 H new ATOM 0 HD13 LEU A 41 6.914 -6.163 -7.252 1.00 0.89 H new ATOM 0 HD21 LEU A 41 4.892 -4.619 -5.490 1.00 1.14 H new ATOM 0 HD22 LEU A 41 6.644 -4.317 -5.421 1.00 1.14 H new ATOM 0 HD23 LEU A 41 5.521 -2.975 -5.748 1.00 1.14 H new ATOM 612 N ALA A 42 10.262 -2.739 -8.432 1.00 0.43 N ATOM 613 CA ALA A 42 11.616 -2.878 -8.954 1.00 0.49 C ATOM 614 C ALA A 42 12.461 -3.837 -8.118 1.00 0.54 C ATOM 615 O ALA A 42 13.322 -4.520 -8.666 1.00 0.67 O ATOM 616 CB ALA A 42 12.305 -1.518 -8.956 1.00 0.48 C ATOM 0 H ALA A 42 9.945 -1.771 -8.388 1.00 0.43 H new ATOM 0 HA ALA A 42 11.531 -3.279 -9.964 1.00 0.49 H new ATOM 0 HB1 ALA A 42 13.317 -1.623 -9.346 1.00 0.48 H new ATOM 0 HB2 ALA A 42 11.744 -0.827 -9.585 1.00 0.48 H new ATOM 0 HB3 ALA A 42 12.347 -1.130 -7.938 1.00 0.48 H new ATOM 622 N THR A 43 12.244 -3.857 -6.799 1.00 0.50 N ATOM 623 CA THR A 43 12.871 -4.828 -5.919 1.00 0.63 C ATOM 624 C THR A 43 11.796 -5.438 -5.006 1.00 0.81 C ATOM 625 O THR A 43 11.977 -5.549 -3.793 1.00 1.48 O ATOM 626 CB THR A 43 14.072 -4.171 -5.212 1.00 0.77 C ATOM 627 OG1 THR A 43 14.770 -5.073 -4.378 1.00 0.91 O ATOM 628 CG2 THR A 43 13.685 -2.913 -4.427 1.00 1.02 C ATOM 0 H THR A 43 11.629 -3.199 -6.320 1.00 0.50 H new ATOM 0 HA THR A 43 13.297 -5.673 -6.460 1.00 0.63 H new ATOM 0 HB THR A 43 14.743 -3.867 -6.015 1.00 0.77 H new ATOM 0 HG1 THR A 43 14.131 -5.667 -3.932 1.00 0.91 H new ATOM 0 HG21 THR A 43 14.572 -2.494 -3.951 1.00 1.02 H new ATOM 0 HG22 THR A 43 13.257 -2.177 -5.107 1.00 1.02 H new ATOM 0 HG23 THR A 43 12.951 -3.172 -3.664 1.00 1.02 H new ATOM 636 N GLU A 44 10.655 -5.806 -5.604 1.00 0.50 N ATOM 637 CA GLU A 44 9.539 -6.495 -4.966 1.00 0.57 C ATOM 638 C GLU A 44 9.271 -6.038 -3.527 1.00 0.72 C ATOM 639 O GLU A 44 9.138 -6.849 -2.614 1.00 1.05 O ATOM 640 CB GLU A 44 9.758 -8.007 -5.069 1.00 0.54 C ATOM 641 CG GLU A 44 9.623 -8.506 -6.518 1.00 0.88 C ATOM 642 CD GLU A 44 10.942 -9.016 -7.082 1.00 2.57 C ATOM 643 OE1 GLU A 44 11.937 -8.267 -6.972 1.00 4.02 O ATOM 644 OE2 GLU A 44 10.928 -10.150 -7.609 1.00 2.96 O ATOM 0 H GLU A 44 10.483 -5.620 -6.592 1.00 0.50 H new ATOM 0 HA GLU A 44 8.630 -6.226 -5.504 1.00 0.57 H new ATOM 0 HB2 GLU A 44 10.748 -8.258 -4.689 1.00 0.54 H new ATOM 0 HB3 GLU A 44 9.034 -8.523 -4.438 1.00 0.54 H new ATOM 0 HG2 GLU A 44 8.882 -9.304 -6.557 1.00 0.88 H new ATOM 0 HG3 GLU A 44 9.252 -7.696 -7.145 1.00 0.88 H new ATOM 651 N THR A 45 9.123 -4.734 -3.325 1.00 0.50 N ATOM 652 CA THR A 45 8.736 -4.146 -2.060 1.00 0.45 C ATOM 653 C THR A 45 7.657 -3.099 -2.329 1.00 0.35 C ATOM 654 O THR A 45 7.451 -2.683 -3.466 1.00 0.30 O ATOM 655 CB THR A 45 9.968 -3.529 -1.376 1.00 0.51 C ATOM 656 OG1 THR A 45 11.100 -3.466 -2.220 1.00 1.62 O ATOM 657 CG2 THR A 45 10.344 -4.290 -0.103 1.00 1.27 C ATOM 0 H THR A 45 9.274 -4.043 -4.060 1.00 0.50 H new ATOM 0 HA THR A 45 8.334 -4.903 -1.387 1.00 0.45 H new ATOM 0 HB THR A 45 9.675 -2.510 -1.126 1.00 0.51 H new ATOM 0 HG1 THR A 45 11.301 -4.361 -2.566 1.00 1.62 H new ATOM 0 HG21 THR A 45 11.218 -3.826 0.353 1.00 1.27 H new ATOM 0 HG22 THR A 45 9.510 -4.261 0.598 1.00 1.27 H new ATOM 0 HG23 THR A 45 10.572 -5.326 -0.352 1.00 1.27 H new ATOM 665 N VAL A 46 6.971 -2.653 -1.282 1.00 0.41 N ATOM 666 CA VAL A 46 6.015 -1.564 -1.337 1.00 0.32 C ATOM 667 C VAL A 46 6.217 -0.718 -0.085 1.00 0.23 C ATOM 668 O VAL A 46 6.471 -1.274 0.984 1.00 0.21 O ATOM 669 CB VAL A 46 4.591 -2.123 -1.484 1.00 0.37 C ATOM 670 CG1 VAL A 46 4.258 -3.217 -0.464 1.00 0.45 C ATOM 671 CG2 VAL A 46 3.545 -1.016 -1.377 1.00 0.38 C ATOM 0 H VAL A 46 7.071 -3.053 -0.349 1.00 0.41 H new ATOM 0 HA VAL A 46 6.169 -0.926 -2.207 1.00 0.32 H new ATOM 0 HB VAL A 46 4.562 -2.571 -2.477 1.00 0.37 H new ATOM 0 HG11 VAL A 46 3.238 -3.566 -0.625 1.00 0.45 H new ATOM 0 HG12 VAL A 46 4.950 -4.050 -0.585 1.00 0.45 H new ATOM 0 HG13 VAL A 46 4.348 -2.814 0.545 1.00 0.45 H new ATOM 0 HG21 VAL A 46 2.549 -1.445 -1.485 1.00 0.38 H new ATOM 0 HG22 VAL A 46 3.627 -0.530 -0.405 1.00 0.38 H new ATOM 0 HG23 VAL A 46 3.711 -0.281 -2.165 1.00 0.38 H new ATOM 681 N ASN A 47 6.154 0.609 -0.232 1.00 0.25 N ATOM 682 CA ASN A 47 6.352 1.561 0.846 1.00 0.24 C ATOM 683 C ASN A 47 5.151 2.493 0.870 1.00 0.24 C ATOM 684 O ASN A 47 4.708 2.944 -0.189 1.00 0.30 O ATOM 685 CB ASN A 47 7.628 2.377 0.613 1.00 0.29 C ATOM 686 CG ASN A 47 8.898 1.594 0.911 1.00 0.27 C ATOM 687 OD1 ASN A 47 9.671 1.279 0.011 1.00 0.30 O ATOM 688 ND2 ASN A 47 9.143 1.301 2.183 1.00 0.30 N ATOM 0 H ASN A 47 5.959 1.054 -1.129 1.00 0.25 H new ATOM 0 HA ASN A 47 6.453 1.033 1.794 1.00 0.24 H new ATOM 0 HB2 ASN A 47 7.652 2.716 -0.423 1.00 0.29 H new ATOM 0 HB3 ASN A 47 7.602 3.268 1.240 1.00 0.29 H new ATOM 0 HD21 ASN A 47 9.995 0.800 2.436 1.00 0.30 H new ATOM 0 HD22 ASN A 47 8.480 1.577 2.907 1.00 0.30 H new ATOM 695 N VAL A 48 4.638 2.803 2.058 1.00 0.22 N ATOM 696 CA VAL A 48 3.418 3.565 2.233 1.00 0.25 C ATOM 697 C VAL A 48 3.702 4.597 3.320 1.00 0.26 C ATOM 698 O VAL A 48 4.199 4.237 4.388 1.00 0.29 O ATOM 699 CB VAL A 48 2.251 2.607 2.524 1.00 0.33 C ATOM 700 CG1 VAL A 48 2.490 1.694 3.735 1.00 1.91 C ATOM 701 CG2 VAL A 48 0.939 3.384 2.646 1.00 1.52 C ATOM 0 H VAL A 48 5.071 2.524 2.938 1.00 0.22 H new ATOM 0 HA VAL A 48 3.110 4.106 1.338 1.00 0.25 H new ATOM 0 HB VAL A 48 2.179 1.933 1.670 1.00 0.33 H new ATOM 0 HG11 VAL A 48 1.625 1.047 3.879 1.00 1.91 H new ATOM 0 HG12 VAL A 48 3.376 1.083 3.561 1.00 1.91 H new ATOM 0 HG13 VAL A 48 2.639 2.303 4.626 1.00 1.91 H new ATOM 0 HG21 VAL A 48 0.123 2.691 2.852 1.00 1.52 H new ATOM 0 HG22 VAL A 48 1.017 4.105 3.460 1.00 1.52 H new ATOM 0 HG23 VAL A 48 0.740 3.911 1.713 1.00 1.52 H new ATOM 711 N ILE A 49 3.485 5.874 2.992 1.00 0.26 N ATOM 712 CA ILE A 49 3.913 7.024 3.767 1.00 0.24 C ATOM 713 C ILE A 49 2.670 7.635 4.429 1.00 0.21 C ATOM 714 O ILE A 49 1.917 8.391 3.798 1.00 0.23 O ATOM 715 CB ILE A 49 4.639 8.048 2.865 1.00 0.30 C ATOM 716 CG1 ILE A 49 5.596 7.426 1.826 1.00 0.45 C ATOM 717 CG2 ILE A 49 5.362 9.085 3.735 1.00 0.36 C ATOM 718 CD1 ILE A 49 6.597 6.419 2.397 1.00 0.48 C ATOM 0 H ILE A 49 2.985 6.137 2.143 1.00 0.26 H new ATOM 0 HA ILE A 49 4.625 6.724 4.536 1.00 0.24 H new ATOM 0 HB ILE A 49 3.865 8.533 2.271 1.00 0.30 H new ATOM 0 HG12 ILE A 49 5.003 6.931 1.057 1.00 0.45 H new ATOM 0 HG13 ILE A 49 6.148 8.228 1.336 1.00 0.45 H new ATOM 0 HG21 ILE A 49 5.872 9.805 3.095 1.00 0.36 H new ATOM 0 HG22 ILE A 49 4.636 9.606 4.360 1.00 0.36 H new ATOM 0 HG23 ILE A 49 6.092 8.582 4.369 1.00 0.36 H new ATOM 0 HD11 ILE A 49 7.226 6.036 1.594 1.00 0.48 H new ATOM 0 HD12 ILE A 49 7.221 6.910 3.144 1.00 0.48 H new ATOM 0 HD13 ILE A 49 6.058 5.593 2.861 1.00 0.48 H new ATOM 730 N TYR A 50 2.426 7.279 5.694 1.00 0.23 N ATOM 731 CA TYR A 50 1.179 7.617 6.369 1.00 0.24 C ATOM 732 C TYR A 50 1.406 8.075 7.795 1.00 0.24 C ATOM 733 O TYR A 50 2.485 7.872 8.346 1.00 0.30 O ATOM 734 CB TYR A 50 0.217 6.430 6.342 1.00 0.25 C ATOM 735 CG TYR A 50 0.627 5.190 7.121 1.00 0.26 C ATOM 736 CD1 TYR A 50 0.325 5.084 8.489 1.00 1.70 C ATOM 737 CD2 TYR A 50 1.102 4.055 6.443 1.00 1.44 C ATOM 738 CE1 TYR A 50 0.446 3.852 9.151 1.00 1.73 C ATOM 739 CE2 TYR A 50 1.056 2.794 7.061 1.00 1.47 C ATOM 740 CZ TYR A 50 0.698 2.688 8.414 1.00 0.49 C ATOM 741 OH TYR A 50 0.524 1.463 8.994 1.00 0.75 O ATOM 0 H TYR A 50 3.083 6.754 6.270 1.00 0.23 H new ATOM 0 HA TYR A 50 0.735 8.451 5.825 1.00 0.24 H new ATOM 0 HB2 TYR A 50 -0.747 6.767 6.724 1.00 0.25 H new ATOM 0 HB3 TYR A 50 0.064 6.141 5.302 1.00 0.25 H new ATOM 0 HD1 TYR A 50 -0.002 5.956 9.035 1.00 1.70 H new ATOM 0 HD2 TYR A 50 1.503 4.152 5.445 1.00 1.44 H new ATOM 0 HE1 TYR A 50 0.345 3.802 10.225 1.00 1.73 H new ATOM 0 HE2 TYR A 50 1.296 1.906 6.495 1.00 1.47 H new ATOM 0 HH TYR A 50 0.741 0.760 8.346 1.00 0.75 H new ATOM 751 N ASP A 51 0.370 8.682 8.370 1.00 0.27 N ATOM 752 CA ASP A 51 0.334 9.081 9.774 1.00 0.30 C ATOM 753 C ASP A 51 -0.098 7.903 10.658 1.00 0.30 C ATOM 754 O ASP A 51 -1.271 7.518 10.613 1.00 0.34 O ATOM 755 CB ASP A 51 -0.615 10.268 9.972 1.00 0.40 C ATOM 756 CG ASP A 51 -0.849 10.585 11.449 1.00 1.86 C ATOM 757 OD1 ASP A 51 -0.101 10.051 12.299 1.00 2.99 O ATOM 758 OD2 ASP A 51 -1.801 11.341 11.721 1.00 3.08 O ATOM 0 H ASP A 51 -0.484 8.914 7.863 1.00 0.27 H new ATOM 0 HA ASP A 51 1.338 9.386 10.068 1.00 0.30 H new ATOM 0 HB2 ASP A 51 -0.203 11.146 9.475 1.00 0.40 H new ATOM 0 HB3 ASP A 51 -1.570 10.050 9.494 1.00 0.40 H new ATOM 763 N PRO A 52 0.804 7.337 11.482 1.00 0.36 N ATOM 764 CA PRO A 52 0.500 6.197 12.330 1.00 0.42 C ATOM 765 C PRO A 52 -0.404 6.544 13.522 1.00 0.52 C ATOM 766 O PRO A 52 -0.654 5.672 14.353 1.00 0.63 O ATOM 767 CB PRO A 52 1.860 5.664 12.787 1.00 0.52 C ATOM 768 CG PRO A 52 2.699 6.937 12.872 1.00 0.59 C ATOM 769 CD PRO A 52 2.186 7.755 11.688 1.00 0.47 C ATOM 0 HA PRO A 52 -0.073 5.452 11.778 1.00 0.42 H new ATOM 0 HB2 PRO A 52 1.795 5.155 13.749 1.00 0.52 H new ATOM 0 HB3 PRO A 52 2.276 4.950 12.076 1.00 0.52 H new ATOM 0 HG2 PRO A 52 2.551 7.457 13.818 1.00 0.59 H new ATOM 0 HG3 PRO A 52 3.765 6.726 12.787 1.00 0.59 H new ATOM 0 HD2 PRO A 52 2.244 8.823 11.897 1.00 0.47 H new ATOM 0 HD3 PRO A 52 2.786 7.571 10.797 1.00 0.47 H new ATOM 777 N ALA A 53 -0.896 7.783 13.636 1.00 0.56 N ATOM 778 CA ALA A 53 -1.955 8.114 14.572 1.00 0.68 C ATOM 779 C ALA A 53 -3.306 7.838 13.919 1.00 0.63 C ATOM 780 O ALA A 53 -4.274 7.564 14.626 1.00 0.78 O ATOM 781 CB ALA A 53 -1.857 9.593 14.947 1.00 0.80 C ATOM 0 H ALA A 53 -0.568 8.574 13.082 1.00 0.56 H new ATOM 0 HA ALA A 53 -1.855 7.507 15.472 1.00 0.68 H new ATOM 0 HB1 ALA A 53 -2.652 9.844 15.650 1.00 0.80 H new ATOM 0 HB2 ALA A 53 -0.889 9.788 15.409 1.00 0.80 H new ATOM 0 HB3 ALA A 53 -1.960 10.203 14.050 1.00 0.80 H new ATOM 787 N GLU A 54 -3.374 7.963 12.587 1.00 0.48 N ATOM 788 CA GLU A 54 -4.620 7.974 11.845 1.00 0.50 C ATOM 789 C GLU A 54 -4.794 6.626 11.137 1.00 0.48 C ATOM 790 O GLU A 54 -5.741 5.892 11.419 1.00 0.58 O ATOM 791 CB GLU A 54 -4.636 9.193 10.909 1.00 0.52 C ATOM 792 CG GLU A 54 -6.021 9.849 10.777 1.00 0.68 C ATOM 793 CD GLU A 54 -7.060 8.977 10.083 1.00 2.31 C ATOM 794 OE1 GLU A 54 -6.651 8.191 9.203 1.00 3.65 O ATOM 795 OE2 GLU A 54 -8.252 9.142 10.420 1.00 3.13 O ATOM 0 H GLU A 54 -2.548 8.060 11.996 1.00 0.48 H new ATOM 0 HA GLU A 54 -5.483 8.084 12.502 1.00 0.50 H new ATOM 0 HB2 GLU A 54 -3.926 9.933 11.278 1.00 0.52 H new ATOM 0 HB3 GLU A 54 -4.293 8.887 9.921 1.00 0.52 H new ATOM 0 HG2 GLU A 54 -6.385 10.107 11.772 1.00 0.68 H new ATOM 0 HG3 GLU A 54 -5.918 10.782 10.223 1.00 0.68 H new ATOM 802 N THR A 55 -3.822 6.253 10.294 1.00 0.37 N ATOM 803 CA THR A 55 -3.603 4.864 9.914 1.00 0.35 C ATOM 804 C THR A 55 -2.637 4.180 10.869 1.00 0.34 C ATOM 805 O THR A 55 -2.317 4.707 11.929 1.00 0.45 O ATOM 806 CB THR A 55 -3.349 4.678 8.406 1.00 0.36 C ATOM 807 OG1 THR A 55 -2.616 5.750 7.900 1.00 0.44 O ATOM 808 CG2 THR A 55 -4.695 4.686 7.698 1.00 0.40 C ATOM 0 H THR A 55 -3.171 6.908 9.861 1.00 0.37 H new ATOM 0 HA THR A 55 -4.535 4.314 10.043 1.00 0.35 H new ATOM 0 HB THR A 55 -2.804 3.747 8.250 1.00 0.36 H new ATOM 0 HG1 THR A 55 -1.672 5.645 8.143 1.00 0.44 H new ATOM 0 HG21 THR A 55 -4.543 4.556 6.627 1.00 0.40 H new ATOM 0 HG22 THR A 55 -5.311 3.872 8.079 1.00 0.40 H new ATOM 0 HG23 THR A 55 -5.196 5.636 7.881 1.00 0.40 H new ATOM 816 N GLY A 56 -2.270 2.944 10.540 1.00 0.43 N ATOM 817 CA GLY A 56 -1.864 1.956 11.508 1.00 0.63 C ATOM 818 C GLY A 56 -2.565 0.690 11.046 1.00 1.13 C ATOM 819 O GLY A 56 -3.664 0.413 11.506 1.00 2.46 O ATOM 0 H GLY A 56 -2.250 2.606 9.578 1.00 0.43 H new ATOM 0 HA2 GLY A 56 -0.781 1.831 11.523 1.00 0.63 H new ATOM 0 HA3 GLY A 56 -2.167 2.236 12.517 1.00 0.63 H new ATOM 823 N THR A 57 -1.886 -0.036 10.151 1.00 0.48 N ATOM 824 CA THR A 57 -2.180 -0.864 8.974 1.00 0.63 C ATOM 825 C THR A 57 -3.618 -1.279 8.677 1.00 0.43 C ATOM 826 O THR A 57 -3.908 -1.606 7.529 1.00 0.44 O ATOM 827 CB THR A 57 -1.353 -2.155 9.117 1.00 0.88 C ATOM 828 OG1 THR A 57 -1.723 -2.812 10.314 1.00 0.98 O ATOM 829 CG2 THR A 57 0.156 -1.891 9.158 1.00 1.07 C ATOM 0 H THR A 57 -0.874 -0.053 10.275 1.00 0.48 H new ATOM 0 HA THR A 57 -1.935 -0.210 8.137 1.00 0.63 H new ATOM 0 HB THR A 57 -1.562 -2.769 8.241 1.00 0.88 H new ATOM 0 HG1 THR A 57 -1.201 -3.636 10.410 1.00 0.98 H new ATOM 0 HG21 THR A 57 0.688 -2.837 9.260 1.00 1.07 H new ATOM 0 HG22 THR A 57 0.464 -1.398 8.236 1.00 1.07 H new ATOM 0 HG23 THR A 57 0.390 -1.250 10.008 1.00 1.07 H new ATOM 837 N ALA A 58 -4.516 -1.198 9.645 1.00 0.41 N ATOM 838 CA ALA A 58 -5.952 -1.252 9.507 1.00 0.46 C ATOM 839 C ALA A 58 -6.458 -0.789 8.145 1.00 0.43 C ATOM 840 O ALA A 58 -7.046 -1.578 7.404 1.00 0.45 O ATOM 841 CB ALA A 58 -6.520 -0.364 10.615 1.00 0.55 C ATOM 0 H ALA A 58 -4.233 -1.084 10.618 1.00 0.41 H new ATOM 0 HA ALA A 58 -6.280 -2.288 9.589 1.00 0.46 H new ATOM 0 HB1 ALA A 58 -7.609 -0.366 10.560 1.00 0.55 H new ATOM 0 HB2 ALA A 58 -6.205 -0.747 11.586 1.00 0.55 H new ATOM 0 HB3 ALA A 58 -6.152 0.654 10.490 1.00 0.55 H new ATOM 847 N ALA A 59 -6.227 0.483 7.802 1.00 0.42 N ATOM 848 CA ALA A 59 -6.920 1.006 6.617 1.00 0.41 C ATOM 849 C ALA A 59 -6.307 0.416 5.358 1.00 0.34 C ATOM 850 O ALA A 59 -7.004 0.039 4.417 1.00 0.31 O ATOM 851 CB ALA A 59 -6.933 2.526 6.543 1.00 0.52 C ATOM 0 H ALA A 59 -5.609 1.133 8.289 1.00 0.42 H new ATOM 0 HA ALA A 59 -7.963 0.700 6.702 1.00 0.41 H new ATOM 0 HB1 ALA A 59 -7.461 2.842 5.643 1.00 0.52 H new ATOM 0 HB2 ALA A 59 -7.439 2.929 7.421 1.00 0.52 H new ATOM 0 HB3 ALA A 59 -5.909 2.898 6.512 1.00 0.52 H new ATOM 857 N ILE A 60 -4.975 0.356 5.374 1.00 0.37 N ATOM 858 CA ILE A 60 -4.173 -0.248 4.338 1.00 0.33 C ATOM 859 C ILE A 60 -4.713 -1.632 4.030 1.00 0.30 C ATOM 860 O ILE A 60 -5.078 -1.877 2.892 1.00 0.30 O ATOM 861 CB ILE A 60 -2.689 -0.232 4.764 1.00 0.32 C ATOM 862 CG1 ILE A 60 -2.051 1.080 4.301 1.00 0.37 C ATOM 863 CG2 ILE A 60 -1.851 -1.380 4.191 1.00 0.34 C ATOM 864 CD1 ILE A 60 -2.443 2.287 5.164 1.00 0.84 C ATOM 0 H ILE A 60 -4.418 0.742 6.137 1.00 0.37 H new ATOM 0 HA ILE A 60 -4.231 0.319 3.409 1.00 0.33 H new ATOM 0 HB ILE A 60 -2.692 -0.343 5.848 1.00 0.32 H new ATOM 0 HG12 ILE A 60 -0.966 0.972 4.312 1.00 0.37 H new ATOM 0 HG13 ILE A 60 -2.341 1.272 3.268 1.00 0.37 H new ATOM 0 HG21 ILE A 60 -0.823 -1.290 4.542 1.00 0.34 H new ATOM 0 HG22 ILE A 60 -2.265 -2.333 4.521 1.00 0.34 H new ATOM 0 HG23 ILE A 60 -1.868 -1.335 3.102 1.00 0.34 H new ATOM 0 HD11 ILE A 60 -1.955 3.183 4.780 1.00 0.84 H new ATOM 0 HD12 ILE A 60 -3.524 2.421 5.133 1.00 0.84 H new ATOM 0 HD13 ILE A 60 -2.128 2.116 6.193 1.00 0.84 H new ATOM 876 N GLN A 61 -4.791 -2.521 5.020 1.00 0.32 N ATOM 877 CA GLN A 61 -5.188 -3.902 4.792 1.00 0.32 C ATOM 878 C GLN A 61 -6.644 -3.980 4.313 1.00 0.32 C ATOM 879 O GLN A 61 -6.919 -4.657 3.322 1.00 0.34 O ATOM 880 CB GLN A 61 -4.885 -4.755 6.031 1.00 0.41 C ATOM 881 CG GLN A 61 -3.903 -5.901 5.732 1.00 0.48 C ATOM 882 CD GLN A 61 -3.047 -6.229 6.949 1.00 0.86 C ATOM 883 OE1 GLN A 61 -3.228 -7.248 7.604 1.00 1.49 O ATOM 884 NE2 GLN A 61 -2.094 -5.353 7.261 1.00 1.22 N ATOM 0 H GLN A 61 -4.582 -2.302 5.994 1.00 0.32 H new ATOM 0 HA GLN A 61 -4.594 -4.327 3.983 1.00 0.32 H new ATOM 0 HB2 GLN A 61 -4.469 -4.119 6.813 1.00 0.41 H new ATOM 0 HB3 GLN A 61 -5.815 -5.170 6.419 1.00 0.41 H new ATOM 0 HG2 GLN A 61 -4.458 -6.788 5.426 1.00 0.48 H new ATOM 0 HG3 GLN A 61 -3.260 -5.623 4.897 1.00 0.48 H new ATOM 0 HE21 GLN A 61 -1.968 -4.513 6.696 1.00 1.22 H new ATOM 0 HE22 GLN A 61 -1.490 -5.522 8.065 1.00 1.22 H new ATOM 893 N GLU A 62 -7.552 -3.243 4.970 1.00 0.33 N ATOM 894 CA GLU A 62 -8.941 -3.104 4.529 1.00 0.35 C ATOM 895 C GLU A 62 -8.998 -2.845 3.024 1.00 0.36 C ATOM 896 O GLU A 62 -9.600 -3.586 2.246 1.00 0.42 O ATOM 897 CB GLU A 62 -9.604 -1.928 5.273 1.00 0.33 C ATOM 898 CG GLU A 62 -10.530 -2.394 6.400 1.00 0.55 C ATOM 899 CD GLU A 62 -11.842 -2.945 5.850 1.00 1.60 C ATOM 900 OE1 GLU A 62 -12.416 -2.267 4.966 1.00 2.64 O ATOM 901 OE2 GLU A 62 -12.243 -4.030 6.317 1.00 3.11 O ATOM 0 H GLU A 62 -7.340 -2.727 5.824 1.00 0.33 H new ATOM 0 HA GLU A 62 -9.473 -4.029 4.751 1.00 0.35 H new ATOM 0 HB2 GLU A 62 -8.830 -1.282 5.687 1.00 0.33 H new ATOM 0 HB3 GLU A 62 -10.174 -1.328 4.563 1.00 0.33 H new ATOM 0 HG2 GLU A 62 -10.030 -3.162 6.990 1.00 0.55 H new ATOM 0 HG3 GLU A 62 -10.737 -1.561 7.071 1.00 0.55 H new ATOM 908 N LYS A 63 -8.374 -1.747 2.612 1.00 0.35 N ATOM 909 CA LYS A 63 -8.434 -1.281 1.260 1.00 0.40 C ATOM 910 C LYS A 63 -7.666 -2.185 0.312 1.00 0.35 C ATOM 911 O LYS A 63 -8.131 -2.409 -0.796 1.00 0.39 O ATOM 912 CB LYS A 63 -7.901 0.135 1.262 1.00 0.45 C ATOM 913 CG LYS A 63 -8.855 1.119 1.957 1.00 0.69 C ATOM 914 CD LYS A 63 -10.188 1.418 1.243 1.00 1.20 C ATOM 915 CE LYS A 63 -11.327 0.408 1.464 1.00 2.47 C ATOM 916 NZ LYS A 63 -12.654 1.052 1.384 1.00 3.15 N ATOM 0 H LYS A 63 -7.810 -1.159 3.226 1.00 0.35 H new ATOM 0 HA LYS A 63 -9.460 -1.298 0.893 1.00 0.40 H new ATOM 0 HB2 LYS A 63 -6.934 0.155 1.764 1.00 0.45 H new ATOM 0 HB3 LYS A 63 -7.734 0.459 0.235 1.00 0.45 H new ATOM 0 HG2 LYS A 63 -9.081 0.729 2.949 1.00 0.69 H new ATOM 0 HG3 LYS A 63 -8.327 2.062 2.098 1.00 0.69 H new ATOM 0 HD2 LYS A 63 -10.535 2.400 1.566 1.00 1.20 H new ATOM 0 HD3 LYS A 63 -9.994 1.485 0.172 1.00 1.20 H new ATOM 0 HE2 LYS A 63 -11.261 -0.383 0.717 1.00 2.47 H new ATOM 0 HE3 LYS A 63 -11.210 -0.064 2.440 1.00 2.47 H new ATOM 0 HZ1 LYS A 63 -13.396 0.339 1.538 1.00 3.15 H new ATOM 0 HZ2 LYS A 63 -12.726 1.790 2.113 1.00 3.15 H new ATOM 0 HZ3 LYS A 63 -12.776 1.481 0.444 1.00 3.15 H new ATOM 930 N ILE A 64 -6.516 -2.698 0.737 1.00 0.29 N ATOM 931 CA ILE A 64 -5.712 -3.648 0.001 1.00 0.27 C ATOM 932 C ILE A 64 -6.642 -4.775 -0.485 1.00 0.29 C ATOM 933 O ILE A 64 -6.739 -5.051 -1.683 1.00 0.32 O ATOM 934 CB ILE A 64 -4.574 -4.142 0.909 1.00 0.26 C ATOM 935 CG1 ILE A 64 -3.306 -3.299 0.721 1.00 0.30 C ATOM 936 CG2 ILE A 64 -4.272 -5.630 0.802 1.00 0.29 C ATOM 937 CD1 ILE A 64 -2.535 -3.694 -0.539 1.00 0.35 C ATOM 0 H ILE A 64 -6.109 -2.449 1.639 1.00 0.29 H new ATOM 0 HA ILE A 64 -5.242 -3.204 -0.877 1.00 0.27 H new ATOM 0 HB ILE A 64 -4.943 -4.003 1.925 1.00 0.26 H new ATOM 0 HG12 ILE A 64 -3.577 -2.245 0.664 1.00 0.30 H new ATOM 0 HG13 ILE A 64 -2.661 -3.416 1.592 1.00 0.30 H new ATOM 0 HG21 ILE A 64 -3.456 -5.885 1.478 1.00 0.29 H new ATOM 0 HG22 ILE A 64 -5.160 -6.202 1.072 1.00 0.29 H new ATOM 0 HG23 ILE A 64 -3.984 -5.870 -0.221 1.00 0.29 H new ATOM 0 HD11 ILE A 64 -1.645 -3.071 -0.631 1.00 0.35 H new ATOM 0 HD12 ILE A 64 -2.240 -4.741 -0.472 1.00 0.35 H new ATOM 0 HD13 ILE A 64 -3.170 -3.552 -1.414 1.00 0.35 H new ATOM 949 N GLU A 65 -7.376 -5.377 0.461 1.00 0.31 N ATOM 950 CA GLU A 65 -8.360 -6.414 0.183 1.00 0.38 C ATOM 951 C GLU A 65 -9.448 -5.875 -0.745 1.00 0.45 C ATOM 952 O GLU A 65 -9.705 -6.448 -1.801 1.00 0.51 O ATOM 953 CB GLU A 65 -8.960 -6.923 1.502 1.00 0.45 C ATOM 954 CG GLU A 65 -8.007 -7.878 2.236 1.00 0.50 C ATOM 955 CD GLU A 65 -8.279 -9.333 1.867 1.00 0.73 C ATOM 956 OE1 GLU A 65 -7.952 -9.707 0.721 1.00 1.48 O ATOM 957 OE2 GLU A 65 -8.836 -10.041 2.733 1.00 1.68 O ATOM 0 H GLU A 65 -7.296 -5.149 1.452 1.00 0.31 H new ATOM 0 HA GLU A 65 -7.874 -7.249 -0.321 1.00 0.38 H new ATOM 0 HB2 GLU A 65 -9.191 -6.075 2.147 1.00 0.45 H new ATOM 0 HB3 GLU A 65 -9.901 -7.435 1.299 1.00 0.45 H new ATOM 0 HG2 GLU A 65 -6.976 -7.626 1.989 1.00 0.50 H new ATOM 0 HG3 GLU A 65 -8.118 -7.748 3.313 1.00 0.50 H new ATOM 964 N LYS A 66 -10.092 -4.765 -0.372 1.00 0.48 N ATOM 965 CA LYS A 66 -11.205 -4.204 -1.138 1.00 0.59 C ATOM 966 C LYS A 66 -10.832 -3.894 -2.598 1.00 0.62 C ATOM 967 O LYS A 66 -11.667 -4.029 -3.491 1.00 0.74 O ATOM 968 CB LYS A 66 -11.761 -2.963 -0.418 1.00 0.64 C ATOM 969 CG LYS A 66 -13.289 -2.972 -0.279 1.00 0.63 C ATOM 970 CD LYS A 66 -13.990 -2.762 -1.630 1.00 2.33 C ATOM 971 CE LYS A 66 -15.453 -2.325 -1.462 1.00 3.13 C ATOM 972 NZ LYS A 66 -16.282 -3.352 -0.794 1.00 3.69 N ATOM 0 H LYS A 66 -9.857 -4.233 0.466 1.00 0.48 H new ATOM 0 HA LYS A 66 -11.985 -4.963 -1.190 1.00 0.59 H new ATOM 0 HB2 LYS A 66 -11.314 -2.897 0.574 1.00 0.64 H new ATOM 0 HB3 LYS A 66 -11.459 -2.069 -0.964 1.00 0.64 H new ATOM 0 HG2 LYS A 66 -13.608 -3.921 0.152 1.00 0.63 H new ATOM 0 HG3 LYS A 66 -13.595 -2.188 0.414 1.00 0.63 H new ATOM 0 HD2 LYS A 66 -13.451 -2.008 -2.204 1.00 2.33 H new ATOM 0 HD3 LYS A 66 -13.953 -3.687 -2.205 1.00 2.33 H new ATOM 0 HE2 LYS A 66 -15.488 -1.402 -0.883 1.00 3.13 H new ATOM 0 HE3 LYS A 66 -15.876 -2.103 -2.442 1.00 3.13 H new ATOM 0 HZ1 LYS A 66 -17.259 -3.006 -0.706 1.00 3.69 H new ATOM 0 HZ2 LYS A 66 -16.273 -4.226 -1.358 1.00 3.69 H new ATOM 0 HZ3 LYS A 66 -15.897 -3.547 0.152 1.00 3.69 H new ATOM 986 N LEU A 67 -9.594 -3.458 -2.836 1.00 0.55 N ATOM 987 CA LEU A 67 -9.022 -3.196 -4.152 1.00 0.60 C ATOM 988 C LEU A 67 -8.773 -4.494 -4.929 1.00 0.62 C ATOM 989 O LEU A 67 -8.614 -4.450 -6.147 1.00 0.70 O ATOM 990 CB LEU A 67 -7.722 -2.387 -3.995 1.00 0.56 C ATOM 991 CG LEU A 67 -7.998 -0.895 -3.727 1.00 0.57 C ATOM 992 CD1 LEU A 67 -6.840 -0.253 -2.955 1.00 0.57 C ATOM 993 CD2 LEU A 67 -8.183 -0.146 -5.055 1.00 0.67 C ATOM 0 H LEU A 67 -8.935 -3.270 -2.080 1.00 0.55 H new ATOM 0 HA LEU A 67 -9.738 -2.613 -4.731 1.00 0.60 H new ATOM 0 HB2 LEU A 67 -7.135 -2.800 -3.175 1.00 0.56 H new ATOM 0 HB3 LEU A 67 -7.121 -2.488 -4.899 1.00 0.56 H new ATOM 0 HG LEU A 67 -8.907 -0.826 -3.130 1.00 0.57 H new ATOM 0 HD11 LEU A 67 -7.060 0.800 -2.779 1.00 0.57 H new ATOM 0 HD12 LEU A 67 -6.713 -0.762 -2.000 1.00 0.57 H new ATOM 0 HD13 LEU A 67 -5.922 -0.340 -3.537 1.00 0.57 H new ATOM 0 HD21 LEU A 67 -8.378 0.908 -4.854 1.00 0.67 H new ATOM 0 HD22 LEU A 67 -7.278 -0.240 -5.655 1.00 0.67 H new ATOM 0 HD23 LEU A 67 -9.025 -0.573 -5.599 1.00 0.67 H new ATOM 1005 N GLY A 68 -8.723 -5.636 -4.239 1.00 0.56 N ATOM 1006 CA GLY A 68 -8.499 -6.945 -4.825 1.00 0.56 C ATOM 1007 C GLY A 68 -7.015 -7.295 -4.802 1.00 0.47 C ATOM 1008 O GLY A 68 -6.486 -7.785 -5.798 1.00 0.44 O ATOM 0 H GLY A 68 -8.842 -5.668 -3.226 1.00 0.56 H new ATOM 0 HA2 GLY A 68 -9.064 -7.697 -4.275 1.00 0.56 H new ATOM 0 HA3 GLY A 68 -8.866 -6.958 -5.851 1.00 0.56 H new ATOM 1012 N TYR A 69 -6.340 -7.040 -3.676 1.00 0.46 N ATOM 1013 CA TYR A 69 -4.916 -7.278 -3.519 1.00 0.40 C ATOM 1014 C TYR A 69 -4.616 -7.855 -2.141 1.00 0.35 C ATOM 1015 O TYR A 69 -5.498 -7.921 -1.291 1.00 0.37 O ATOM 1016 CB TYR A 69 -4.177 -5.955 -3.714 1.00 0.43 C ATOM 1017 CG TYR A 69 -3.205 -6.040 -4.858 1.00 0.43 C ATOM 1018 CD1 TYR A 69 -3.666 -5.860 -6.173 1.00 1.68 C ATOM 1019 CD2 TYR A 69 -1.861 -6.375 -4.619 1.00 1.82 C ATOM 1020 CE1 TYR A 69 -2.742 -5.779 -7.222 1.00 1.61 C ATOM 1021 CE2 TYR A 69 -0.944 -6.323 -5.676 1.00 1.92 C ATOM 1022 CZ TYR A 69 -1.373 -5.938 -6.955 1.00 0.58 C ATOM 1023 OH TYR A 69 -0.451 -5.561 -7.877 1.00 0.79 O ATOM 0 H TYR A 69 -6.782 -6.657 -2.840 1.00 0.46 H new ATOM 0 HA TYR A 69 -4.582 -8.002 -4.262 1.00 0.40 H new ATOM 0 HB2 TYR A 69 -4.896 -5.158 -3.903 1.00 0.43 H new ATOM 0 HB3 TYR A 69 -3.645 -5.694 -2.799 1.00 0.43 H new ATOM 0 HD1 TYR A 69 -4.725 -5.785 -6.373 1.00 1.68 H new ATOM 0 HD2 TYR A 69 -1.539 -6.669 -3.631 1.00 1.82 H new ATOM 0 HE1 TYR A 69 -3.081 -5.595 -8.231 1.00 1.61 H new ATOM 0 HE2 TYR A 69 0.092 -6.579 -5.507 1.00 1.92 H new ATOM 0 HH TYR A 69 -0.877 -5.491 -8.757 1.00 0.79 H new ATOM 1033 N HIS A 70 -3.355 -8.237 -1.910 1.00 0.34 N ATOM 1034 CA HIS A 70 -2.891 -8.724 -0.622 1.00 0.31 C ATOM 1035 C HIS A 70 -1.418 -8.335 -0.454 1.00 0.28 C ATOM 1036 O HIS A 70 -0.604 -8.581 -1.347 1.00 0.47 O ATOM 1037 CB HIS A 70 -3.128 -10.238 -0.550 1.00 0.38 C ATOM 1038 CG HIS A 70 -2.949 -10.882 0.804 1.00 0.59 C ATOM 1039 ND1 HIS A 70 -3.025 -12.236 1.040 1.00 1.92 N ATOM 1040 CD2 HIS A 70 -2.840 -10.264 2.025 1.00 1.86 C ATOM 1041 CE1 HIS A 70 -2.938 -12.427 2.367 1.00 1.60 C ATOM 1042 NE2 HIS A 70 -2.819 -11.255 3.009 1.00 1.42 N ATOM 0 H HIS A 70 -2.627 -8.214 -2.624 1.00 0.34 H new ATOM 0 HA HIS A 70 -3.442 -8.274 0.204 1.00 0.31 H new ATOM 0 HB2 HIS A 70 -4.142 -10.442 -0.894 1.00 0.38 H new ATOM 0 HB3 HIS A 70 -2.450 -10.724 -1.252 1.00 0.38 H new ATOM 0 HD2 HIS A 70 -2.781 -9.199 2.195 1.00 1.86 H new ATOM 0 HE1 HIS A 70 -2.961 -13.392 2.851 1.00 1.60 H new ATOM 0 HE2 HIS A 70 -2.731 -11.115 4.016 1.00 1.42 H new ATOM 1050 N VAL A 71 -1.106 -7.697 0.679 1.00 0.36 N ATOM 1051 CA VAL A 71 0.223 -7.252 1.080 1.00 0.41 C ATOM 1052 C VAL A 71 0.791 -8.268 2.080 1.00 0.47 C ATOM 1053 O VAL A 71 0.071 -8.709 2.975 1.00 0.73 O ATOM 1054 CB VAL A 71 0.127 -5.816 1.640 1.00 0.51 C ATOM 1055 CG1 VAL A 71 -0.708 -5.710 2.927 1.00 1.45 C ATOM 1056 CG2 VAL A 71 1.497 -5.200 1.922 1.00 1.28 C ATOM 0 H VAL A 71 -1.816 -7.467 1.375 1.00 0.36 H new ATOM 0 HA VAL A 71 0.912 -7.209 0.236 1.00 0.41 H new ATOM 0 HB VAL A 71 -0.374 -5.264 0.845 1.00 0.51 H new ATOM 0 HG11 VAL A 71 -0.731 -4.673 3.262 1.00 1.45 H new ATOM 0 HG12 VAL A 71 -1.725 -6.050 2.730 1.00 1.45 H new ATOM 0 HG13 VAL A 71 -0.261 -6.332 3.703 1.00 1.45 H new ATOM 0 HG21 VAL A 71 1.369 -4.191 2.314 1.00 1.28 H new ATOM 0 HG22 VAL A 71 2.026 -5.809 2.655 1.00 1.28 H new ATOM 0 HG23 VAL A 71 2.075 -5.160 0.999 1.00 1.28 H new ATOM 1066 N VAL A 72 2.057 -8.660 1.918 1.00 0.40 N ATOM 1067 CA VAL A 72 2.735 -9.618 2.779 1.00 0.47 C ATOM 1068 C VAL A 72 3.619 -8.865 3.771 1.00 0.44 C ATOM 1069 O VAL A 72 4.402 -7.982 3.407 1.00 0.42 O ATOM 1070 CB VAL A 72 3.569 -10.616 1.977 1.00 0.59 C ATOM 1071 CG1 VAL A 72 4.078 -11.771 2.851 1.00 0.65 C ATOM 1072 CG2 VAL A 72 2.811 -11.182 0.771 1.00 0.79 C ATOM 0 H VAL A 72 2.649 -8.309 1.165 1.00 0.40 H new ATOM 0 HA VAL A 72 1.978 -10.190 3.315 1.00 0.47 H new ATOM 0 HB VAL A 72 4.424 -10.051 1.606 1.00 0.59 H new ATOM 0 HG11 VAL A 72 4.666 -12.457 2.241 1.00 0.65 H new ATOM 0 HG12 VAL A 72 4.700 -11.374 3.653 1.00 0.65 H new ATOM 0 HG13 VAL A 72 3.229 -12.304 3.280 1.00 0.65 H new ATOM 0 HG21 VAL A 72 3.450 -11.885 0.237 1.00 0.79 H new ATOM 0 HG22 VAL A 72 1.913 -11.696 1.114 1.00 0.79 H new ATOM 0 HG23 VAL A 72 2.530 -10.368 0.103 1.00 0.79 H new ATOM 1082 N ILE A 73 3.496 -9.250 5.036 1.00 0.51 N ATOM 1083 CA ILE A 73 4.125 -8.586 6.162 1.00 0.61 C ATOM 1084 C ILE A 73 5.515 -9.182 6.364 1.00 0.83 C ATOM 1085 O ILE A 73 5.753 -9.955 7.288 1.00 0.89 O ATOM 1086 CB ILE A 73 3.231 -8.679 7.409 1.00 0.69 C ATOM 1087 CG1 ILE A 73 1.782 -8.259 7.105 1.00 1.13 C ATOM 1088 CG2 ILE A 73 3.811 -7.815 8.540 1.00 0.80 C ATOM 1089 CD1 ILE A 73 1.627 -6.878 6.459 1.00 0.90 C ATOM 0 H ILE A 73 2.938 -10.058 5.310 1.00 0.51 H new ATOM 0 HA ILE A 73 4.247 -7.521 5.966 1.00 0.61 H new ATOM 0 HB ILE A 73 3.211 -9.721 7.727 1.00 0.69 H new ATOM 0 HG12 ILE A 73 1.335 -9.003 6.446 1.00 1.13 H new ATOM 0 HG13 ILE A 73 1.213 -8.274 8.035 1.00 1.13 H new ATOM 0 HG21 ILE A 73 3.170 -7.888 9.419 1.00 0.80 H new ATOM 0 HG22 ILE A 73 4.812 -8.167 8.790 1.00 0.80 H new ATOM 0 HG23 ILE A 73 3.863 -6.776 8.214 1.00 0.80 H new ATOM 0 HD11 ILE A 73 0.570 -6.674 6.284 1.00 0.90 H new ATOM 0 HD12 ILE A 73 2.038 -6.118 7.123 1.00 0.90 H new ATOM 0 HD13 ILE A 73 2.162 -6.858 5.509 1.00 0.90 H new