USER MOD reduce.3.24.130724 H: found=0, std=0, add=507, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 506 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 58 SER OG : rot 144:sc= 1.15 USER MOD Set 1.2: A 62 LYS NZ :NH3+ -176:sc= 1.19 (180deg=0) USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= 0.233 USER MOD Set 2.2: A 18 CYS SG : rot 125:sc= 0.207 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 94:sc= 1.18 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 172:sc= -0.0383 (180deg=-0.104) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.427 K(o=0.43,f=-0.96) USER MOD Single : A 28 GLN : amide:sc= 0.63 K(o=0.63,f=0) USER MOD Single : A 33 ASN : amide:sc= 0.0978 X(o=0.098,f=-0.19) USER MOD Single : A 34 GLN : amide:sc= 0.996 K(o=1,f=-0.083) USER MOD Single : A 36 GLN : amide:sc= -0.0406 X(o=-0.041,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 154:sc= 1.16 (180deg=0.488) USER MOD Single : A 50 ASN : amide:sc= -0.386 X(o=-0.39,f=-0.34) USER MOD Single : A 55 GLN : amide:sc= -0.325 X(o=-0.32,f=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N ARG A 5 2.121 -2.779 11.709 1.00 0.45 N ATOM 34 CA ARG A 5 2.667 -2.376 10.444 1.00 0.46 C ATOM 35 C ARG A 5 2.649 -3.611 9.570 1.00 0.34 C ATOM 36 O ARG A 5 3.091 -4.686 9.963 1.00 0.45 O ATOM 37 CB ARG A 5 4.047 -1.749 10.628 1.00 0.70 C ATOM 38 CG ARG A 5 5.218 -2.734 10.658 1.00 1.27 C ATOM 39 CD ARG A 5 5.677 -3.204 9.257 1.00 0.71 C ATOM 40 NE ARG A 5 7.088 -3.622 9.296 1.00 0.94 N ATOM 41 CZ ARG A 5 8.168 -2.834 9.213 1.00 1.15 C ATOM 42 NH1 ARG A 5 8.028 -1.525 8.973 1.00 2.65 N ATOM 43 NH2 ARG A 5 9.379 -3.370 9.383 1.00 1.30 N ATOM 0 HA ARG A 5 2.083 -1.593 9.960 1.00 0.46 H new ATOM 0 HB2 ARG A 5 4.214 -1.037 9.820 1.00 0.70 H new ATOM 0 HB3 ARG A 5 4.048 -1.181 11.559 1.00 0.70 H new ATOM 0 HG2 ARG A 5 6.060 -2.267 11.168 1.00 1.27 H new ATOM 0 HG3 ARG A 5 4.932 -3.605 11.247 1.00 1.27 H new ATOM 0 HD2 ARG A 5 5.054 -4.033 8.922 1.00 0.71 H new ATOM 0 HD3 ARG A 5 5.549 -2.397 8.535 1.00 0.71 H new ATOM 0 HE ARG A 5 7.262 -4.622 9.397 1.00 0.94 H new ATOM 0 HH11 ARG A 5 7.097 -1.125 8.853 1.00 2.65 H new ATOM 0 HH12 ARG A 5 8.852 -0.927 8.910 1.00 2.65 H new ATOM 0 HH21 ARG A 5 9.473 -4.368 9.573 1.00 1.30 H new ATOM 0 HH22 ARG A 5 10.210 -2.782 9.322 1.00 1.30 H new ATOM 57 N TYR A 6 2.079 -3.457 8.393 1.00 0.34 N ATOM 58 CA TYR A 6 2.110 -4.427 7.326 1.00 0.25 C ATOM 59 C TYR A 6 2.893 -3.838 6.160 1.00 0.31 C ATOM 60 O TYR A 6 3.100 -2.625 6.126 1.00 0.53 O ATOM 61 CB TYR A 6 0.673 -4.661 6.908 1.00 0.31 C ATOM 62 CG TYR A 6 -0.281 -5.066 8.003 1.00 0.42 C ATOM 63 CD1 TYR A 6 -0.067 -6.250 8.722 1.00 1.88 C ATOM 64 CD2 TYR A 6 -1.475 -4.348 8.169 1.00 1.73 C ATOM 65 CE1 TYR A 6 -1.096 -6.771 9.527 1.00 2.01 C ATOM 66 CE2 TYR A 6 -2.517 -4.884 8.935 1.00 1.69 C ATOM 67 CZ TYR A 6 -2.323 -6.090 9.633 1.00 0.75 C ATOM 68 OH TYR A 6 -3.350 -6.672 10.314 1.00 1.02 O ATOM 0 H TYR A 6 1.560 -2.614 8.146 1.00 0.34 H new ATOM 0 HA TYR A 6 2.580 -5.360 7.637 1.00 0.25 H new ATOM 0 HB2 TYR A 6 0.297 -3.748 6.447 1.00 0.31 H new ATOM 0 HB3 TYR A 6 0.661 -5.434 6.140 1.00 0.31 H new ATOM 0 HD1 TYR A 6 0.883 -6.760 8.658 1.00 1.88 H new ATOM 0 HD2 TYR A 6 -1.590 -3.380 7.705 1.00 1.73 H new ATOM 0 HE1 TYR A 6 -0.944 -7.695 10.065 1.00 2.01 H new ATOM 0 HE2 TYR A 6 -3.467 -4.373 8.990 1.00 1.69 H new ATOM 0 HH TYR A 6 -4.130 -6.078 10.300 1.00 1.02 H new ATOM 78 N SER A 7 3.291 -4.667 5.193 1.00 0.38 N ATOM 79 CA SER A 7 4.178 -4.277 4.107 1.00 0.22 C ATOM 80 C SER A 7 3.830 -5.034 2.832 1.00 0.19 C ATOM 81 O SER A 7 3.397 -6.178 2.916 1.00 0.23 O ATOM 82 CB SER A 7 5.627 -4.550 4.540 1.00 0.35 C ATOM 83 OG SER A 7 5.747 -5.361 5.698 1.00 2.33 O ATOM 0 H SER A 7 2.999 -5.643 5.146 1.00 0.38 H new ATOM 0 HA SER A 7 4.060 -3.215 3.892 1.00 0.22 H new ATOM 0 HB2 SER A 7 6.155 -5.032 3.717 1.00 0.35 H new ATOM 0 HB3 SER A 7 6.124 -3.598 4.724 1.00 0.35 H new ATOM 0 HG SER A 7 5.849 -6.299 5.432 1.00 2.33 H new ATOM 89 N TRP A 8 4.035 -4.414 1.663 1.00 0.17 N ATOM 90 CA TRP A 8 3.855 -5.045 0.359 1.00 0.20 C ATOM 91 C TRP A 8 5.011 -4.698 -0.576 1.00 0.22 C ATOM 92 O TRP A 8 5.501 -3.568 -0.542 1.00 0.22 O ATOM 93 CB TRP A 8 2.512 -4.642 -0.260 1.00 0.24 C ATOM 94 CG TRP A 8 1.353 -4.929 0.633 1.00 0.28 C ATOM 95 CD1 TRP A 8 0.757 -6.123 0.790 1.00 0.40 C ATOM 96 CD2 TRP A 8 0.793 -4.139 1.707 1.00 0.34 C ATOM 97 NE1 TRP A 8 0.280 -6.173 2.085 1.00 0.40 N ATOM 98 CE2 TRP A 8 0.542 -4.998 2.792 1.00 0.41 C ATOM 99 CE3 TRP A 8 0.043 -2.958 1.808 1.00 0.40 C ATOM 100 CZ2 TRP A 8 0.180 -4.371 4.017 1.00 0.51 C ATOM 101 CZ3 TRP A 8 -1.109 -3.044 2.648 1.00 0.41 C ATOM 102 CH2 TRP A 8 -0.825 -3.404 3.934 1.00 0.48 C ATOM 0 H TRP A 8 4.336 -3.441 1.601 1.00 0.17 H new ATOM 0 HA TRP A 8 3.850 -6.125 0.503 1.00 0.20 H new ATOM 0 HB2 TRP A 8 2.530 -3.577 -0.493 1.00 0.24 H new ATOM 0 HB3 TRP A 8 2.378 -5.173 -1.203 1.00 0.24 H new ATOM 0 HD1 TRP A 8 0.668 -6.898 0.043 1.00 0.40 H new ATOM 0 HE1 TRP A 8 -0.208 -6.977 2.480 1.00 0.40 H new ATOM 0 HE3 TRP A 8 0.316 -2.051 1.289 1.00 0.40 H new ATOM 0 HZ2 TRP A 8 0.653 -4.627 4.954 1.00 0.51 H new ATOM 0 HZ3 TRP A 8 -2.111 -2.843 2.299 1.00 0.41 H new ATOM 0 HH2 TRP A 8 -1.324 -2.986 4.796 1.00 0.48 H new ATOM 113 N LYS A 9 5.408 -5.672 -1.407 1.00 0.29 N ATOM 114 CA LYS A 9 6.473 -5.549 -2.407 1.00 0.32 C ATOM 115 C LYS A 9 5.824 -5.317 -3.756 1.00 0.33 C ATOM 116 O LYS A 9 5.132 -6.209 -4.237 1.00 0.54 O ATOM 117 CB LYS A 9 7.361 -6.806 -2.451 1.00 0.46 C ATOM 118 CG LYS A 9 6.644 -8.113 -2.842 1.00 0.88 C ATOM 119 CD LYS A 9 7.306 -9.361 -2.250 1.00 0.91 C ATOM 120 CE LYS A 9 8.754 -9.508 -2.730 1.00 1.09 C ATOM 121 NZ LYS A 9 9.420 -10.659 -2.090 1.00 1.70 N ATOM 0 H LYS A 9 4.981 -6.598 -1.400 1.00 0.29 H new ATOM 0 HA LYS A 9 7.120 -4.713 -2.142 1.00 0.32 H new ATOM 0 HB2 LYS A 9 8.172 -6.632 -3.158 1.00 0.46 H new ATOM 0 HB3 LYS A 9 7.817 -6.942 -1.470 1.00 0.46 H new ATOM 0 HG2 LYS A 9 5.607 -8.066 -2.508 1.00 0.88 H new ATOM 0 HG3 LYS A 9 6.625 -8.199 -3.928 1.00 0.88 H new ATOM 0 HD2 LYS A 9 7.286 -9.304 -1.162 1.00 0.91 H new ATOM 0 HD3 LYS A 9 6.736 -10.246 -2.533 1.00 0.91 H new ATOM 0 HE2 LYS A 9 8.769 -9.633 -3.813 1.00 1.09 H new ATOM 0 HE3 LYS A 9 9.307 -8.596 -2.507 1.00 1.09 H new ATOM 0 HZ1 LYS A 9 10.398 -10.731 -2.436 1.00 1.70 H new ATOM 0 HZ2 LYS A 9 9.427 -10.527 -1.058 1.00 1.70 H new ATOM 0 HZ3 LYS A 9 8.905 -11.532 -2.324 1.00 1.70 H new ATOM 135 N VAL A 10 6.022 -4.141 -4.346 1.00 0.43 N ATOM 136 CA VAL A 10 5.420 -3.797 -5.627 1.00 0.56 C ATOM 137 C VAL A 10 6.435 -4.013 -6.746 1.00 0.77 C ATOM 138 O VAL A 10 7.531 -4.524 -6.516 1.00 1.88 O ATOM 139 CB VAL A 10 4.772 -2.396 -5.580 1.00 0.77 C ATOM 140 CG1 VAL A 10 3.692 -2.388 -4.499 1.00 1.88 C ATOM 141 CG2 VAL A 10 5.741 -1.249 -5.301 1.00 2.56 C ATOM 0 H VAL A 10 6.603 -3.403 -3.949 1.00 0.43 H new ATOM 0 HA VAL A 10 4.588 -4.465 -5.850 1.00 0.56 H new ATOM 0 HB VAL A 10 4.369 -2.221 -6.578 1.00 0.77 H new ATOM 0 HG11 VAL A 10 3.227 -1.403 -4.456 1.00 1.88 H new ATOM 0 HG12 VAL A 10 2.936 -3.136 -4.735 1.00 1.88 H new ATOM 0 HG13 VAL A 10 4.142 -2.619 -3.533 1.00 1.88 H new ATOM 0 HG21 VAL A 10 5.194 -0.306 -5.287 1.00 2.56 H new ATOM 0 HG22 VAL A 10 6.221 -1.405 -4.335 1.00 2.56 H new ATOM 0 HG23 VAL A 10 6.501 -1.216 -6.082 1.00 2.56 H new ATOM 151 N SER A 11 6.045 -3.672 -7.972 1.00 0.59 N ATOM 152 CA SER A 11 6.927 -3.613 -9.125 1.00 0.51 C ATOM 153 C SER A 11 6.221 -2.692 -10.114 1.00 0.52 C ATOM 154 O SER A 11 5.382 -3.164 -10.880 1.00 0.97 O ATOM 155 CB SER A 11 7.154 -5.030 -9.677 1.00 0.65 C ATOM 156 OG SER A 11 8.146 -5.030 -10.684 1.00 1.84 O ATOM 0 H SER A 11 5.081 -3.423 -8.192 1.00 0.59 H new ATOM 0 HA SER A 11 7.920 -3.227 -8.895 1.00 0.51 H new ATOM 0 HB2 SER A 11 7.453 -5.696 -8.867 1.00 0.65 H new ATOM 0 HB3 SER A 11 6.220 -5.420 -10.082 1.00 0.65 H new ATOM 0 HG SER A 11 8.273 -5.943 -11.018 1.00 1.84 H new ATOM 162 N GLY A 12 6.444 -1.376 -10.024 1.00 0.72 N ATOM 163 CA GLY A 12 5.688 -0.432 -10.837 1.00 0.68 C ATOM 164 C GLY A 12 5.605 0.975 -10.250 1.00 0.72 C ATOM 165 O GLY A 12 5.562 1.941 -11.004 1.00 1.46 O ATOM 0 H GLY A 12 7.133 -0.950 -9.404 1.00 0.72 H new ATOM 0 HA2 GLY A 12 6.144 -0.375 -11.825 1.00 0.68 H new ATOM 0 HA3 GLY A 12 4.677 -0.816 -10.974 1.00 0.68 H new ATOM 169 N MET A 13 5.508 1.110 -8.924 1.00 0.38 N ATOM 170 CA MET A 13 5.347 2.412 -8.286 1.00 0.42 C ATOM 171 C MET A 13 6.649 3.210 -8.400 1.00 0.46 C ATOM 172 O MET A 13 7.574 3.032 -7.613 1.00 0.70 O ATOM 173 CB MET A 13 4.882 2.236 -6.837 1.00 0.61 C ATOM 174 CG MET A 13 3.382 1.925 -6.802 1.00 1.43 C ATOM 175 SD MET A 13 2.746 1.205 -5.269 1.00 2.25 S ATOM 176 CE MET A 13 3.444 2.323 -4.036 1.00 2.20 C ATOM 0 H MET A 13 5.539 0.326 -8.272 1.00 0.38 H new ATOM 0 HA MET A 13 4.573 2.985 -8.797 1.00 0.42 H new ATOM 0 HB2 MET A 13 5.440 1.429 -6.363 1.00 0.61 H new ATOM 0 HB3 MET A 13 5.087 3.143 -6.268 1.00 0.61 H new ATOM 0 HG2 MET A 13 2.837 2.848 -6.998 1.00 1.43 H new ATOM 0 HG3 MET A 13 3.155 1.242 -7.620 1.00 1.43 H new ATOM 0 HE1 MET A 13 3.025 2.092 -3.057 1.00 2.20 H new ATOM 0 HE2 MET A 13 4.527 2.201 -4.005 1.00 2.20 H new ATOM 0 HE3 MET A 13 3.203 3.353 -4.300 1.00 2.20 H new ATOM 186 N ASP A 14 6.687 4.101 -9.387 1.00 0.42 N ATOM 187 CA ASP A 14 7.864 4.707 -9.992 1.00 0.46 C ATOM 188 C ASP A 14 7.936 6.231 -9.821 1.00 0.43 C ATOM 189 O ASP A 14 9.019 6.794 -9.970 1.00 0.50 O ATOM 190 CB ASP A 14 7.820 4.368 -11.491 1.00 0.57 C ATOM 191 CG ASP A 14 6.550 4.868 -12.190 1.00 0.63 C ATOM 192 OD1 ASP A 14 5.544 5.103 -11.483 1.00 1.17 O ATOM 193 OD2 ASP A 14 6.596 5.011 -13.428 1.00 1.20 O ATOM 0 H ASP A 14 5.827 4.443 -9.816 1.00 0.42 H new ATOM 0 HA ASP A 14 8.747 4.309 -9.492 1.00 0.46 H new ATOM 0 HB2 ASP A 14 8.691 4.804 -11.980 1.00 0.57 H new ATOM 0 HB3 ASP A 14 7.892 3.287 -11.614 1.00 0.57 H new ATOM 198 N CYS A 15 6.817 6.899 -9.511 1.00 0.43 N ATOM 199 CA CYS A 15 6.715 8.350 -9.411 1.00 0.39 C ATOM 200 C CYS A 15 6.092 8.721 -8.072 1.00 0.32 C ATOM 201 O CYS A 15 5.221 8.010 -7.573 1.00 0.35 O ATOM 202 CB CYS A 15 5.818 8.937 -10.514 1.00 0.45 C ATOM 203 SG CYS A 15 6.053 8.170 -12.134 1.00 0.65 S ATOM 0 H CYS A 15 5.935 6.425 -9.318 1.00 0.43 H new ATOM 0 HA CYS A 15 7.722 8.754 -9.513 1.00 0.39 H new ATOM 0 HB2 CYS A 15 4.775 8.826 -10.218 1.00 0.45 H new ATOM 0 HB3 CYS A 15 6.013 10.006 -10.597 1.00 0.45 H new ATOM 0 HG CYS A 15 5.256 8.726 -12.997 1.00 0.65 H new ATOM 208 N ALA A 16 6.448 9.895 -7.552 1.00 0.30 N ATOM 209 CA ALA A 16 5.826 10.433 -6.352 1.00 0.30 C ATOM 210 C ALA A 16 4.333 10.692 -6.575 1.00 0.21 C ATOM 211 O ALA A 16 3.545 10.605 -5.640 1.00 0.22 O ATOM 212 CB ALA A 16 6.539 11.721 -5.935 1.00 0.40 C ATOM 0 H ALA A 16 7.171 10.493 -7.951 1.00 0.30 H new ATOM 0 HA ALA A 16 5.919 9.698 -5.552 1.00 0.30 H new ATOM 0 HB1 ALA A 16 6.071 12.121 -5.036 1.00 0.40 H new ATOM 0 HB2 ALA A 16 7.588 11.507 -5.733 1.00 0.40 H new ATOM 0 HB3 ALA A 16 6.467 12.454 -6.739 1.00 0.40 H new ATOM 218 N ALA A 17 3.924 11.022 -7.805 1.00 0.22 N ATOM 219 CA ALA A 17 2.514 11.194 -8.135 1.00 0.23 C ATOM 220 C ALA A 17 1.763 9.871 -7.949 1.00 0.23 C ATOM 221 O ALA A 17 0.737 9.816 -7.269 1.00 0.27 O ATOM 222 CB ALA A 17 2.375 11.712 -9.568 1.00 0.28 C ATOM 0 H ALA A 17 4.558 11.175 -8.589 1.00 0.22 H new ATOM 0 HA ALA A 17 2.073 11.929 -7.462 1.00 0.23 H new ATOM 0 HB1 ALA A 17 1.319 11.838 -9.808 1.00 0.28 H new ATOM 0 HB2 ALA A 17 2.885 12.671 -9.659 1.00 0.28 H new ATOM 0 HB3 ALA A 17 2.821 10.996 -10.258 1.00 0.28 H new ATOM 228 N CYS A 18 2.302 8.808 -8.551 1.00 0.25 N ATOM 229 CA CYS A 18 1.810 7.447 -8.421 1.00 0.32 C ATOM 230 C CYS A 18 1.735 7.105 -6.928 1.00 0.28 C ATOM 231 O CYS A 18 0.672 6.751 -6.420 1.00 0.32 O ATOM 232 CB CYS A 18 2.716 6.505 -9.242 1.00 0.41 C ATOM 233 SG CYS A 18 2.764 7.081 -10.977 1.00 0.52 S ATOM 0 H CYS A 18 3.117 8.880 -9.159 1.00 0.25 H new ATOM 0 HA CYS A 18 0.805 7.328 -8.825 1.00 0.32 H new ATOM 0 HB2 CYS A 18 3.722 6.491 -8.823 1.00 0.41 H new ATOM 0 HB3 CYS A 18 2.337 5.484 -9.195 1.00 0.41 H new ATOM 0 HG CYS A 18 3.999 7.263 -11.340 1.00 0.52 H new ATOM 238 N ALA A 19 2.848 7.297 -6.214 1.00 0.25 N ATOM 239 CA ALA A 19 2.926 7.137 -4.769 1.00 0.24 C ATOM 240 C ALA A 19 1.774 7.854 -4.064 1.00 0.20 C ATOM 241 O ALA A 19 1.051 7.241 -3.287 1.00 0.24 O ATOM 242 CB ALA A 19 4.278 7.651 -4.266 1.00 0.29 C ATOM 0 H ALA A 19 3.734 7.573 -6.637 1.00 0.25 H new ATOM 0 HA ALA A 19 2.838 6.076 -4.534 1.00 0.24 H new ATOM 0 HB1 ALA A 19 4.334 7.530 -3.184 1.00 0.29 H new ATOM 0 HB2 ALA A 19 5.081 7.083 -4.736 1.00 0.29 H new ATOM 0 HB3 ALA A 19 4.383 8.706 -4.519 1.00 0.29 H new ATOM 248 N ARG A 20 1.574 9.144 -4.342 1.00 0.20 N ATOM 249 CA ARG A 20 0.510 9.920 -3.741 1.00 0.26 C ATOM 250 C ARG A 20 -0.849 9.281 -4.024 1.00 0.25 C ATOM 251 O ARG A 20 -1.698 9.171 -3.137 1.00 0.30 O ATOM 252 CB ARG A 20 0.527 11.356 -4.273 1.00 0.35 C ATOM 253 CG ARG A 20 1.041 12.381 -3.248 1.00 0.83 C ATOM 254 CD ARG A 20 0.262 13.693 -3.382 1.00 0.77 C ATOM 255 NE ARG A 20 -1.144 13.494 -2.983 1.00 2.13 N ATOM 256 CZ ARG A 20 -2.159 14.332 -3.244 1.00 3.23 C ATOM 257 NH1 ARG A 20 -1.914 15.478 -3.893 1.00 3.17 N ATOM 258 NH2 ARG A 20 -3.406 14.022 -2.863 1.00 4.84 N ATOM 0 H ARG A 20 2.153 9.673 -4.994 1.00 0.20 H new ATOM 0 HA ARG A 20 0.673 9.939 -2.663 1.00 0.26 H new ATOM 0 HB2 ARG A 20 1.154 11.398 -5.164 1.00 0.35 H new ATOM 0 HB3 ARG A 20 -0.481 11.634 -4.579 1.00 0.35 H new ATOM 0 HG2 ARG A 20 0.931 11.985 -2.239 1.00 0.83 H new ATOM 0 HG3 ARG A 20 2.104 12.562 -3.405 1.00 0.83 H new ATOM 0 HD2 ARG A 20 0.719 14.461 -2.758 1.00 0.77 H new ATOM 0 HD3 ARG A 20 0.309 14.049 -4.411 1.00 0.77 H new ATOM 0 HE ARG A 20 -1.364 12.645 -2.463 1.00 2.13 H new ATOM 0 HH11 ARG A 20 -0.963 15.706 -4.184 1.00 3.17 H new ATOM 0 HH12 ARG A 20 -2.678 16.122 -4.097 1.00 3.17 H new ATOM 0 HH21 ARG A 20 -3.587 13.146 -2.373 1.00 4.84 H new ATOM 0 HH22 ARG A 20 -4.174 14.662 -3.063 1.00 4.84 H new ATOM 272 N LYS A 21 -1.094 8.889 -5.274 1.00 0.27 N ATOM 273 CA LYS A 21 -2.386 8.320 -5.604 1.00 0.39 C ATOM 274 C LYS A 21 -2.595 7.035 -4.805 1.00 0.42 C ATOM 275 O LYS A 21 -3.677 6.811 -4.269 1.00 0.52 O ATOM 276 CB LYS A 21 -2.544 8.106 -7.114 1.00 0.50 C ATOM 277 CG LYS A 21 -3.993 8.445 -7.488 1.00 0.98 C ATOM 278 CD LYS A 21 -4.324 8.087 -8.940 1.00 1.35 C ATOM 279 CE LYS A 21 -5.730 8.608 -9.292 1.00 1.80 C ATOM 280 NZ LYS A 21 -6.521 7.631 -10.069 1.00 2.81 N ATOM 0 H LYS A 21 -0.433 8.954 -6.048 1.00 0.27 H new ATOM 0 HA LYS A 21 -3.168 9.026 -5.323 1.00 0.39 H new ATOM 0 HB2 LYS A 21 -1.849 8.741 -7.664 1.00 0.50 H new ATOM 0 HB3 LYS A 21 -2.312 7.075 -7.380 1.00 0.50 H new ATOM 0 HG2 LYS A 21 -4.671 7.911 -6.822 1.00 0.98 H new ATOM 0 HG3 LYS A 21 -4.165 9.510 -7.332 1.00 0.98 H new ATOM 0 HD2 LYS A 21 -3.584 8.524 -9.611 1.00 1.35 H new ATOM 0 HD3 LYS A 21 -4.280 7.007 -9.078 1.00 1.35 H new ATOM 0 HE2 LYS A 21 -6.263 8.853 -8.373 1.00 1.80 H new ATOM 0 HE3 LYS A 21 -5.638 9.532 -9.863 1.00 1.80 H new ATOM 0 HZ1 LYS A 21 -7.458 8.031 -10.279 1.00 2.81 H new ATOM 0 HZ2 LYS A 21 -6.029 7.416 -10.959 1.00 2.81 H new ATOM 0 HZ3 LYS A 21 -6.634 6.758 -9.516 1.00 2.81 H new ATOM 294 N VAL A 22 -1.547 6.220 -4.688 1.00 0.38 N ATOM 295 CA VAL A 22 -1.590 4.985 -3.931 1.00 0.41 C ATOM 296 C VAL A 22 -1.838 5.283 -2.454 1.00 0.36 C ATOM 297 O VAL A 22 -2.722 4.671 -1.853 1.00 0.39 O ATOM 298 CB VAL A 22 -0.299 4.187 -4.152 1.00 0.43 C ATOM 299 CG1 VAL A 22 -0.268 2.935 -3.272 1.00 0.48 C ATOM 300 CG2 VAL A 22 -0.225 3.730 -5.609 1.00 0.61 C ATOM 0 H VAL A 22 -0.642 6.406 -5.121 1.00 0.38 H new ATOM 0 HA VAL A 22 -2.418 4.369 -4.282 1.00 0.41 H new ATOM 0 HB VAL A 22 0.540 4.835 -3.898 1.00 0.43 H new ATOM 0 HG11 VAL A 22 0.658 2.388 -3.449 1.00 0.48 H new ATOM 0 HG12 VAL A 22 -0.322 3.226 -2.223 1.00 0.48 H new ATOM 0 HG13 VAL A 22 -1.118 2.298 -3.516 1.00 0.48 H new ATOM 0 HG21 VAL A 22 0.692 3.163 -5.766 1.00 0.61 H new ATOM 0 HG22 VAL A 22 -1.085 3.100 -5.837 1.00 0.61 H new ATOM 0 HG23 VAL A 22 -0.230 4.601 -6.264 1.00 0.61 H new ATOM 310 N GLU A 23 -1.076 6.202 -1.853 1.00 0.33 N ATOM 311 CA GLU A 23 -1.178 6.423 -0.420 1.00 0.30 C ATOM 312 C GLU A 23 -2.593 6.902 -0.104 1.00 0.37 C ATOM 313 O GLU A 23 -3.202 6.477 0.869 1.00 0.41 O ATOM 314 CB GLU A 23 -0.094 7.361 0.139 1.00 0.35 C ATOM 315 CG GLU A 23 -0.385 8.822 -0.193 1.00 0.38 C ATOM 316 CD GLU A 23 0.657 9.815 0.287 1.00 0.60 C ATOM 317 OE1 GLU A 23 1.649 9.368 0.898 1.00 1.60 O ATOM 318 OE2 GLU A 23 0.405 11.014 0.035 1.00 1.84 O ATOM 0 H GLU A 23 -0.395 6.792 -2.332 1.00 0.33 H new ATOM 0 HA GLU A 23 -0.992 5.478 0.089 1.00 0.30 H new ATOM 0 HB2 GLU A 23 -0.030 7.239 1.220 1.00 0.35 H new ATOM 0 HB3 GLU A 23 0.876 7.081 -0.271 1.00 0.35 H new ATOM 0 HG2 GLU A 23 -0.485 8.919 -1.274 1.00 0.38 H new ATOM 0 HG3 GLU A 23 -1.348 9.092 0.242 1.00 0.38 H new ATOM 325 N ASN A 24 -3.126 7.774 -0.963 1.00 0.44 N ATOM 326 CA ASN A 24 -4.477 8.296 -0.851 1.00 0.60 C ATOM 327 C ASN A 24 -5.480 7.148 -1.023 1.00 0.65 C ATOM 328 O ASN A 24 -6.424 7.028 -0.237 1.00 0.73 O ATOM 329 CB ASN A 24 -4.688 9.430 -1.872 1.00 0.72 C ATOM 330 CG ASN A 24 -4.098 10.771 -1.411 1.00 1.80 C ATOM 331 OD1 ASN A 24 -4.815 11.733 -1.156 1.00 2.74 O ATOM 332 ND2 ASN A 24 -2.779 10.885 -1.318 1.00 2.96 N ATOM 0 H ASN A 24 -2.616 8.139 -1.768 1.00 0.44 H new ATOM 0 HA ASN A 24 -4.638 8.727 0.137 1.00 0.60 H new ATOM 0 HB2 ASN A 24 -4.233 9.146 -2.821 1.00 0.72 H new ATOM 0 HB3 ASN A 24 -5.756 9.553 -2.055 1.00 0.72 H new ATOM 0 HD21 ASN A 24 -2.362 11.772 -1.035 1.00 2.96 H new ATOM 0 HD22 ASN A 24 -2.182 10.086 -1.530 1.00 2.96 H new ATOM 339 N ALA A 25 -5.278 6.304 -2.041 1.00 0.62 N ATOM 340 CA ALA A 25 -6.127 5.156 -2.345 1.00 0.69 C ATOM 341 C ALA A 25 -6.212 4.177 -1.175 1.00 0.66 C ATOM 342 O ALA A 25 -7.291 3.667 -0.889 1.00 0.82 O ATOM 343 CB ALA A 25 -5.642 4.442 -3.610 1.00 0.72 C ATOM 0 H ALA A 25 -4.498 6.407 -2.691 1.00 0.62 H new ATOM 0 HA ALA A 25 -7.132 5.538 -2.522 1.00 0.69 H new ATOM 0 HB1 ALA A 25 -6.289 3.590 -3.818 1.00 0.72 H new ATOM 0 HB2 ALA A 25 -5.671 5.134 -4.452 1.00 0.72 H new ATOM 0 HB3 ALA A 25 -4.620 4.094 -3.462 1.00 0.72 H new ATOM 349 N VAL A 26 -5.095 3.900 -0.498 1.00 0.45 N ATOM 350 CA VAL A 26 -5.139 3.047 0.682 1.00 0.39 C ATOM 351 C VAL A 26 -5.681 3.822 1.884 1.00 0.42 C ATOM 352 O VAL A 26 -6.528 3.308 2.610 1.00 0.46 O ATOM 353 CB VAL A 26 -3.794 2.355 0.962 1.00 0.35 C ATOM 354 CG1 VAL A 26 -3.335 1.568 -0.270 1.00 1.72 C ATOM 355 CG2 VAL A 26 -2.672 3.290 1.400 1.00 1.76 C ATOM 0 H VAL A 26 -4.168 4.248 -0.743 1.00 0.45 H new ATOM 0 HA VAL A 26 -5.836 2.233 0.482 1.00 0.39 H new ATOM 0 HB VAL A 26 -3.988 1.692 1.805 1.00 0.35 H new ATOM 0 HG11 VAL A 26 -2.382 1.083 -0.058 1.00 1.72 H new ATOM 0 HG12 VAL A 26 -4.080 0.811 -0.517 1.00 1.72 H new ATOM 0 HG13 VAL A 26 -3.216 2.249 -1.113 1.00 1.72 H new ATOM 0 HG21 VAL A 26 -1.764 2.712 1.574 1.00 1.76 H new ATOM 0 HG22 VAL A 26 -2.488 4.028 0.620 1.00 1.76 H new ATOM 0 HG23 VAL A 26 -2.960 3.799 2.320 1.00 1.76 H new ATOM 365 N ARG A 27 -5.213 5.057 2.102 1.00 0.42 N ATOM 366 CA ARG A 27 -5.527 5.825 3.307 1.00 0.50 C ATOM 367 C ARG A 27 -7.036 5.921 3.515 1.00 0.59 C ATOM 368 O ARG A 27 -7.528 5.781 4.631 1.00 0.64 O ATOM 369 CB ARG A 27 -4.871 7.209 3.236 1.00 0.47 C ATOM 370 CG ARG A 27 -5.213 8.076 4.451 1.00 0.50 C ATOM 371 CD ARG A 27 -4.381 9.361 4.423 1.00 0.55 C ATOM 372 NE ARG A 27 -4.791 10.274 5.501 1.00 0.68 N ATOM 373 CZ ARG A 27 -4.273 11.494 5.707 1.00 1.19 C ATOM 374 NH1 ARG A 27 -3.268 11.928 4.936 1.00 1.84 N ATOM 375 NH2 ARG A 27 -4.764 12.274 6.677 1.00 1.31 N ATOM 0 H ARG A 27 -4.606 5.550 1.446 1.00 0.42 H new ATOM 0 HA ARG A 27 -5.118 5.305 4.173 1.00 0.50 H new ATOM 0 HB2 ARG A 27 -3.789 7.093 3.168 1.00 0.47 H new ATOM 0 HB3 ARG A 27 -5.195 7.716 2.327 1.00 0.47 H new ATOM 0 HG2 ARG A 27 -6.275 8.320 4.448 1.00 0.50 H new ATOM 0 HG3 ARG A 27 -5.016 7.524 5.370 1.00 0.50 H new ATOM 0 HD2 ARG A 27 -3.324 9.117 4.530 1.00 0.55 H new ATOM 0 HD3 ARG A 27 -4.499 9.855 3.458 1.00 0.55 H new ATOM 0 HE ARG A 27 -5.522 9.956 6.138 1.00 0.68 H new ATOM 0 HH11 ARG A 27 -2.899 11.332 4.195 1.00 1.84 H new ATOM 0 HH12 ARG A 27 -2.871 12.855 5.089 1.00 1.84 H new ATOM 0 HH21 ARG A 27 -5.532 11.941 7.260 1.00 1.31 H new ATOM 0 HH22 ARG A 27 -4.370 13.202 6.834 1.00 1.31 H new ATOM 389 N GLN A 28 -7.770 6.152 2.427 1.00 0.68 N ATOM 390 CA GLN A 28 -9.219 6.270 2.456 1.00 0.81 C ATOM 391 C GLN A 28 -9.957 5.011 2.940 1.00 0.68 C ATOM 392 O GLN A 28 -11.152 5.112 3.199 1.00 0.73 O ATOM 393 CB GLN A 28 -9.741 6.824 1.129 1.00 1.04 C ATOM 394 CG GLN A 28 -9.534 5.823 0.001 1.00 0.98 C ATOM 395 CD GLN A 28 -9.720 6.473 -1.363 1.00 1.33 C ATOM 396 OE1 GLN A 28 -10.687 6.211 -2.069 1.00 1.66 O ATOM 397 NE2 GLN A 28 -8.788 7.343 -1.741 1.00 1.43 N ATOM 0 H GLN A 28 -7.368 6.263 1.496 1.00 0.68 H new ATOM 0 HA GLN A 28 -9.456 6.998 3.231 1.00 0.81 H new ATOM 0 HB2 GLN A 28 -10.801 7.060 1.221 1.00 1.04 H new ATOM 0 HB3 GLN A 28 -9.227 7.756 0.892 1.00 1.04 H new ATOM 0 HG2 GLN A 28 -8.532 5.398 0.069 1.00 0.98 H new ATOM 0 HG3 GLN A 28 -10.238 4.998 0.111 1.00 0.98 H new ATOM 0 HE21 GLN A 28 -7.995 7.539 -1.130 1.00 1.43 H new ATOM 0 HE22 GLN A 28 -8.866 7.814 -2.642 1.00 1.43 H new ATOM 406 N LEU A 29 -9.315 3.832 3.004 1.00 0.53 N ATOM 407 CA LEU A 29 -10.017 2.586 3.323 1.00 0.47 C ATOM 408 C LEU A 29 -10.742 2.674 4.675 1.00 0.44 C ATOM 409 O LEU A 29 -11.969 2.660 4.697 1.00 0.46 O ATOM 410 CB LEU A 29 -9.072 1.376 3.273 1.00 0.39 C ATOM 411 CG LEU A 29 -8.571 1.049 1.856 1.00 0.42 C ATOM 412 CD1 LEU A 29 -7.403 0.069 1.950 1.00 0.41 C ATOM 413 CD2 LEU A 29 -9.643 0.415 0.958 1.00 0.49 C ATOM 0 H LEU A 29 -8.315 3.720 2.839 1.00 0.53 H new ATOM 0 HA LEU A 29 -10.776 2.440 2.555 1.00 0.47 H new ATOM 0 HB2 LEU A 29 -8.215 1.567 3.918 1.00 0.39 H new ATOM 0 HB3 LEU A 29 -9.587 0.505 3.678 1.00 0.39 H new ATOM 0 HG LEU A 29 -8.279 1.998 1.407 1.00 0.42 H new ATOM 0 HD11 LEU A 29 -7.044 -0.166 0.948 1.00 0.41 H new ATOM 0 HD12 LEU A 29 -6.596 0.519 2.528 1.00 0.41 H new ATOM 0 HD13 LEU A 29 -7.734 -0.846 2.441 1.00 0.41 H new ATOM 0 HD21 LEU A 29 -9.220 0.211 -0.026 1.00 0.49 H new ATOM 0 HD22 LEU A 29 -9.987 -0.518 1.405 1.00 0.49 H new ATOM 0 HD23 LEU A 29 -10.484 1.101 0.856 1.00 0.49 H new ATOM 425 N ALA A 30 -9.984 2.720 5.785 1.00 0.43 N ATOM 426 CA ALA A 30 -10.433 2.853 7.172 1.00 0.47 C ATOM 427 C ALA A 30 -9.335 2.393 8.142 1.00 0.43 C ATOM 428 O ALA A 30 -8.776 3.197 8.876 1.00 0.45 O ATOM 429 CB ALA A 30 -11.691 2.023 7.412 1.00 0.52 C ATOM 0 H ALA A 30 -8.967 2.660 5.726 1.00 0.43 H new ATOM 0 HA ALA A 30 -10.655 3.905 7.351 1.00 0.47 H new ATOM 0 HB1 ALA A 30 -12.009 2.135 8.449 1.00 0.52 H new ATOM 0 HB2 ALA A 30 -12.486 2.367 6.750 1.00 0.52 H new ATOM 0 HB3 ALA A 30 -11.478 0.973 7.209 1.00 0.52 H new ATOM 435 N GLY A 31 -9.054 1.083 8.144 1.00 0.39 N ATOM 436 CA GLY A 31 -8.092 0.392 9.009 1.00 0.36 C ATOM 437 C GLY A 31 -6.768 1.131 9.199 1.00 0.37 C ATOM 438 O GLY A 31 -6.171 1.092 10.273 1.00 0.45 O ATOM 0 H GLY A 31 -9.520 0.441 7.504 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -8.549 0.234 9.986 1.00 0.36 H new ATOM 0 HA3 GLY A 31 -7.887 -0.593 8.590 1.00 0.36 H new ATOM 442 N VAL A 32 -6.267 1.710 8.106 1.00 0.36 N ATOM 443 CA VAL A 32 -4.978 2.355 8.031 1.00 0.36 C ATOM 444 C VAL A 32 -4.940 3.616 8.892 1.00 0.44 C ATOM 445 O VAL A 32 -5.750 4.521 8.712 1.00 0.54 O ATOM 446 CB VAL A 32 -4.573 2.543 6.564 1.00 0.41 C ATOM 447 CG1 VAL A 32 -5.738 2.892 5.654 1.00 0.56 C ATOM 448 CG2 VAL A 32 -3.484 3.595 6.377 1.00 0.47 C ATOM 0 H VAL A 32 -6.776 1.737 7.222 1.00 0.36 H new ATOM 0 HA VAL A 32 -4.209 1.717 8.465 1.00 0.36 H new ATOM 0 HB VAL A 32 -4.184 1.566 6.276 1.00 0.41 H new ATOM 0 HG11 VAL A 32 -5.378 3.010 4.632 1.00 0.56 H new ATOM 0 HG12 VAL A 32 -6.478 2.093 5.688 1.00 0.56 H new ATOM 0 HG13 VAL A 32 -6.194 3.824 5.988 1.00 0.56 H new ATOM 0 HG21 VAL A 32 -3.240 3.682 5.318 1.00 0.47 H new ATOM 0 HG22 VAL A 32 -3.839 4.556 6.748 1.00 0.47 H new ATOM 0 HG23 VAL A 32 -2.593 3.299 6.931 1.00 0.47 H new ATOM 458 N ASN A 33 -3.956 3.684 9.791 1.00 0.43 N ATOM 459 CA ASN A 33 -3.748 4.819 10.675 1.00 0.53 C ATOM 460 C ASN A 33 -2.727 5.725 10.001 1.00 0.45 C ATOM 461 O ASN A 33 -2.980 6.904 9.773 1.00 0.57 O ATOM 462 CB ASN A 33 -3.146 4.386 12.021 1.00 0.62 C ATOM 463 CG ASN A 33 -3.850 3.245 12.738 1.00 1.08 C ATOM 464 OD1 ASN A 33 -4.820 3.452 13.461 1.00 1.61 O ATOM 465 ND2 ASN A 33 -3.281 2.056 12.611 1.00 1.34 N ATOM 0 H ASN A 33 -3.274 2.937 9.923 1.00 0.43 H new ATOM 0 HA ASN A 33 -4.706 5.306 10.857 1.00 0.53 H new ATOM 0 HB2 ASN A 33 -2.108 4.097 11.854 1.00 0.62 H new ATOM 0 HB3 ASN A 33 -3.133 5.251 12.684 1.00 0.62 H new ATOM 0 HD21 ASN A 33 -3.648 1.257 13.128 1.00 1.34 H new ATOM 0 HD22 ASN A 33 -2.476 1.939 11.996 1.00 1.34 H new ATOM 472 N GLN A 34 -1.560 5.148 9.690 1.00 0.33 N ATOM 473 CA GLN A 34 -0.435 5.832 9.088 1.00 0.34 C ATOM 474 C GLN A 34 -0.070 5.054 7.830 1.00 0.33 C ATOM 475 O GLN A 34 0.118 3.841 7.877 1.00 0.47 O ATOM 476 CB GLN A 34 0.722 5.898 10.097 1.00 0.38 C ATOM 477 CG GLN A 34 1.993 6.549 9.532 1.00 0.43 C ATOM 478 CD GLN A 34 1.744 7.988 9.087 1.00 0.60 C ATOM 479 OE1 GLN A 34 1.500 8.861 9.912 1.00 1.31 O ATOM 480 NE2 GLN A 34 1.779 8.257 7.785 1.00 2.37 N ATOM 0 H GLN A 34 -1.378 4.159 9.861 1.00 0.33 H new ATOM 0 HA GLN A 34 -0.671 6.861 8.818 1.00 0.34 H new ATOM 0 HB2 GLN A 34 0.397 6.457 10.974 1.00 0.38 H new ATOM 0 HB3 GLN A 34 0.959 4.888 10.432 1.00 0.38 H new ATOM 0 HG2 GLN A 34 2.777 6.533 10.289 1.00 0.43 H new ATOM 0 HG3 GLN A 34 2.355 5.965 8.686 1.00 0.43 H new ATOM 0 HE21 GLN A 34 1.984 7.515 7.116 1.00 2.37 H new ATOM 0 HE22 GLN A 34 1.601 9.206 7.455 1.00 2.37 H new ATOM 489 N VAL A 35 -0.003 5.751 6.701 1.00 0.32 N ATOM 490 CA VAL A 35 0.383 5.180 5.424 1.00 0.34 C ATOM 491 C VAL A 35 1.847 5.541 5.166 1.00 0.28 C ATOM 492 O VAL A 35 2.270 6.632 5.547 1.00 0.41 O ATOM 493 CB VAL A 35 -0.579 5.706 4.344 1.00 0.59 C ATOM 494 CG1 VAL A 35 -0.510 7.228 4.136 1.00 1.67 C ATOM 495 CG2 VAL A 35 -0.304 4.999 3.021 1.00 1.84 C ATOM 0 H VAL A 35 -0.220 6.746 6.651 1.00 0.32 H new ATOM 0 HA VAL A 35 0.309 4.093 5.413 1.00 0.34 H new ATOM 0 HB VAL A 35 -1.586 5.488 4.700 1.00 0.59 H new ATOM 0 HG11 VAL A 35 -1.217 7.522 3.360 1.00 1.67 H new ATOM 0 HG12 VAL A 35 -0.763 7.734 5.067 1.00 1.67 H new ATOM 0 HG13 VAL A 35 0.499 7.508 3.833 1.00 1.67 H new ATOM 0 HG21 VAL A 35 -0.987 5.374 2.259 1.00 1.84 H new ATOM 0 HG22 VAL A 35 0.724 5.191 2.713 1.00 1.84 H new ATOM 0 HG23 VAL A 35 -0.452 3.926 3.144 1.00 1.84 H new ATOM 505 N GLN A 36 2.627 4.644 4.552 1.00 0.23 N ATOM 506 CA GLN A 36 4.007 4.921 4.190 1.00 0.26 C ATOM 507 C GLN A 36 4.374 4.129 2.928 1.00 0.25 C ATOM 508 O GLN A 36 4.956 3.046 3.013 1.00 0.31 O ATOM 509 CB GLN A 36 4.908 4.580 5.387 1.00 0.32 C ATOM 510 CG GLN A 36 6.339 5.093 5.189 1.00 0.47 C ATOM 511 CD GLN A 36 7.262 4.577 6.281 1.00 0.77 C ATOM 512 OE1 GLN A 36 7.713 5.325 7.140 1.00 2.01 O ATOM 513 NE2 GLN A 36 7.557 3.282 6.249 1.00 0.55 N ATOM 0 H GLN A 36 2.312 3.708 4.296 1.00 0.23 H new ATOM 0 HA GLN A 36 4.148 5.976 3.956 1.00 0.26 H new ATOM 0 HB2 GLN A 36 4.488 5.016 6.293 1.00 0.32 H new ATOM 0 HB3 GLN A 36 4.926 3.500 5.532 1.00 0.32 H new ATOM 0 HG2 GLN A 36 6.711 4.776 4.215 1.00 0.47 H new ATOM 0 HG3 GLN A 36 6.341 6.183 5.192 1.00 0.47 H new ATOM 0 HE21 GLN A 36 7.164 2.687 5.519 1.00 0.55 H new ATOM 0 HE22 GLN A 36 8.176 2.882 6.954 1.00 0.55 H new ATOM 522 N VAL A 37 4.064 4.675 1.747 1.00 0.25 N ATOM 523 CA VAL A 37 4.354 4.039 0.474 1.00 0.28 C ATOM 524 C VAL A 37 5.702 4.545 -0.054 1.00 0.29 C ATOM 525 O VAL A 37 5.814 5.682 -0.506 1.00 0.43 O ATOM 526 CB VAL A 37 3.170 4.205 -0.507 1.00 0.48 C ATOM 527 CG1 VAL A 37 1.826 4.017 0.201 1.00 1.74 C ATOM 528 CG2 VAL A 37 3.097 5.540 -1.248 1.00 1.25 C ATOM 0 H VAL A 37 3.601 5.579 1.656 1.00 0.25 H new ATOM 0 HA VAL A 37 4.460 2.961 0.600 1.00 0.28 H new ATOM 0 HB VAL A 37 3.364 3.428 -1.246 1.00 0.48 H new ATOM 0 HG11 VAL A 37 1.016 4.140 -0.518 1.00 1.74 H new ATOM 0 HG12 VAL A 37 1.779 3.017 0.633 1.00 1.74 H new ATOM 0 HG13 VAL A 37 1.725 4.759 0.993 1.00 1.74 H new ATOM 0 HG21 VAL A 37 2.229 5.543 -1.907 1.00 1.25 H new ATOM 0 HG22 VAL A 37 3.008 6.352 -0.527 1.00 1.25 H new ATOM 0 HG23 VAL A 37 4.002 5.678 -1.840 1.00 1.25 H new ATOM 538 N LEU A 38 6.750 3.715 0.019 1.00 0.29 N ATOM 539 CA LEU A 38 8.066 4.065 -0.479 1.00 0.31 C ATOM 540 C LEU A 38 8.198 3.445 -1.870 1.00 0.34 C ATOM 541 O LEU A 38 8.746 2.357 -2.065 1.00 0.35 O ATOM 542 CB LEU A 38 9.149 3.626 0.515 1.00 0.32 C ATOM 543 CG LEU A 38 10.541 4.100 0.077 1.00 0.36 C ATOM 544 CD1 LEU A 38 10.703 5.627 0.131 1.00 0.50 C ATOM 545 CD2 LEU A 38 11.608 3.457 0.969 1.00 0.42 C ATOM 0 H LEU A 38 6.699 2.782 0.428 1.00 0.29 H new ATOM 0 HA LEU A 38 8.199 5.143 -0.573 1.00 0.31 H new ATOM 0 HB2 LEU A 38 8.921 4.027 1.503 1.00 0.32 H new ATOM 0 HB3 LEU A 38 9.145 2.540 0.603 1.00 0.32 H new ATOM 0 HG LEU A 38 10.662 3.795 -0.962 1.00 0.36 H new ATOM 0 HD11 LEU A 38 11.709 5.898 -0.191 1.00 0.50 H new ATOM 0 HD12 LEU A 38 9.973 6.094 -0.530 1.00 0.50 H new ATOM 0 HD13 LEU A 38 10.543 5.974 1.152 1.00 0.50 H new ATOM 0 HD21 LEU A 38 12.596 3.795 0.656 1.00 0.42 H new ATOM 0 HD22 LEU A 38 11.437 3.746 2.006 1.00 0.42 H new ATOM 0 HD23 LEU A 38 11.551 2.372 0.880 1.00 0.42 H new ATOM 557 N PHE A 39 7.641 4.180 -2.833 1.00 0.41 N ATOM 558 CA PHE A 39 7.786 3.928 -4.256 1.00 0.45 C ATOM 559 C PHE A 39 9.271 3.982 -4.645 1.00 0.44 C ATOM 560 O PHE A 39 10.085 4.491 -3.874 1.00 0.41 O ATOM 561 CB PHE A 39 6.958 4.981 -5.005 1.00 0.55 C ATOM 562 CG PHE A 39 7.668 6.290 -5.261 1.00 0.42 C ATOM 563 CD1 PHE A 39 7.681 7.315 -4.297 1.00 1.81 C ATOM 564 CD2 PHE A 39 8.342 6.467 -6.481 1.00 1.82 C ATOM 565 CE1 PHE A 39 8.282 8.548 -4.598 1.00 1.78 C ATOM 566 CE2 PHE A 39 8.961 7.689 -6.772 1.00 1.90 C ATOM 567 CZ PHE A 39 8.892 8.743 -5.850 1.00 0.62 C ATOM 0 H PHE A 39 7.058 4.993 -2.631 1.00 0.41 H new ATOM 0 HA PHE A 39 7.423 2.935 -4.521 1.00 0.45 H new ATOM 0 HB2 PHE A 39 6.645 4.562 -5.961 1.00 0.55 H new ATOM 0 HB3 PHE A 39 6.052 5.182 -4.433 1.00 0.55 H new ATOM 0 HD1 PHE A 39 7.230 7.154 -3.329 1.00 1.81 H new ATOM 0 HD2 PHE A 39 8.383 5.659 -7.196 1.00 1.82 H new ATOM 0 HE1 PHE A 39 8.276 9.345 -3.869 1.00 1.78 H new ATOM 0 HE2 PHE A 39 9.490 7.819 -7.704 1.00 1.90 H new ATOM 0 HZ PHE A 39 9.308 9.707 -6.102 1.00 0.62 H new ATOM 577 N ALA A 40 9.637 3.452 -5.818 1.00 0.48 N ATOM 578 CA ALA A 40 10.994 3.417 -6.371 1.00 0.45 C ATOM 579 C ALA A 40 11.896 2.423 -5.632 1.00 0.35 C ATOM 580 O ALA A 40 12.664 1.694 -6.255 1.00 0.57 O ATOM 581 CB ALA A 40 11.620 4.814 -6.462 1.00 0.60 C ATOM 0 H ALA A 40 8.958 3.013 -6.439 1.00 0.48 H new ATOM 0 HA ALA A 40 10.903 3.051 -7.394 1.00 0.45 H new ATOM 0 HB1 ALA A 40 12.625 4.736 -6.877 1.00 0.60 H new ATOM 0 HB2 ALA A 40 11.009 5.445 -7.107 1.00 0.60 H new ATOM 0 HB3 ALA A 40 11.672 5.255 -5.467 1.00 0.60 H new ATOM 587 N THR A 41 11.801 2.379 -4.302 1.00 0.34 N ATOM 588 CA THR A 41 12.305 1.289 -3.480 1.00 0.32 C ATOM 589 C THR A 41 11.220 0.212 -3.303 1.00 0.39 C ATOM 590 O THR A 41 11.360 -0.655 -2.445 1.00 0.73 O ATOM 591 CB THR A 41 12.774 1.855 -2.128 1.00 0.40 C ATOM 592 OG1 THR A 41 13.248 3.178 -2.287 1.00 0.95 O ATOM 593 CG2 THR A 41 13.904 1.024 -1.515 1.00 0.78 C ATOM 0 H THR A 41 11.360 3.121 -3.758 1.00 0.34 H new ATOM 0 HA THR A 41 13.156 0.814 -3.969 1.00 0.32 H new ATOM 0 HB THR A 41 11.910 1.827 -1.464 1.00 0.40 H new ATOM 0 HG1 THR A 41 13.542 3.527 -1.419 1.00 0.95 H new ATOM 0 HG21 THR A 41 14.202 1.462 -0.562 1.00 0.78 H new ATOM 0 HG22 THR A 41 13.558 0.003 -1.353 1.00 0.78 H new ATOM 0 HG23 THR A 41 14.758 1.015 -2.193 1.00 0.78 H new ATOM 601 N GLU A 42 10.159 0.247 -4.121 1.00 0.44 N ATOM 602 CA GLU A 42 9.205 -0.827 -4.316 1.00 0.47 C ATOM 603 C GLU A 42 8.602 -1.451 -3.056 1.00 0.40 C ATOM 604 O GLU A 42 8.250 -2.633 -3.061 1.00 0.53 O ATOM 605 CB GLU A 42 9.852 -1.844 -5.268 1.00 0.66 C ATOM 606 CG GLU A 42 9.166 -1.813 -6.631 1.00 1.76 C ATOM 607 CD GLU A 42 9.106 -0.459 -7.338 1.00 3.65 C ATOM 608 OE1 GLU A 42 9.734 0.501 -6.832 1.00 4.55 O ATOM 609 OE2 GLU A 42 8.364 -0.415 -8.347 1.00 4.83 O ATOM 0 H GLU A 42 9.942 1.068 -4.686 1.00 0.44 H new ATOM 0 HA GLU A 42 8.307 -0.396 -4.759 1.00 0.47 H new ATOM 0 HB2 GLU A 42 10.912 -1.620 -5.383 1.00 0.66 H new ATOM 0 HB3 GLU A 42 9.782 -2.845 -4.842 1.00 0.66 H new ATOM 0 HG2 GLU A 42 9.679 -2.517 -7.286 1.00 1.76 H new ATOM 0 HG3 GLU A 42 8.146 -2.178 -6.507 1.00 1.76 H new ATOM 616 N LYS A 43 8.390 -0.658 -2.003 1.00 0.31 N ATOM 617 CA LYS A 43 7.928 -1.174 -0.731 1.00 0.43 C ATOM 618 C LYS A 43 6.922 -0.199 -0.152 1.00 0.41 C ATOM 619 O LYS A 43 7.247 0.959 0.097 1.00 0.71 O ATOM 620 CB LYS A 43 9.149 -1.332 0.177 1.00 0.65 C ATOM 621 CG LYS A 43 9.108 -2.523 1.126 1.00 1.48 C ATOM 622 CD LYS A 43 8.768 -1.968 2.506 1.00 1.68 C ATOM 623 CE LYS A 43 8.696 -3.080 3.557 1.00 2.93 C ATOM 624 NZ LYS A 43 9.797 -4.060 3.462 1.00 4.10 N ATOM 0 H LYS A 43 8.535 0.352 -2.016 1.00 0.31 H new ATOM 0 HA LYS A 43 7.438 -2.142 -0.836 1.00 0.43 H new ATOM 0 HB2 LYS A 43 10.037 -1.418 -0.449 1.00 0.65 H new ATOM 0 HB3 LYS A 43 9.262 -0.423 0.767 1.00 0.65 H new ATOM 0 HG2 LYS A 43 8.361 -3.249 0.805 1.00 1.48 H new ATOM 0 HG3 LYS A 43 10.068 -3.039 1.142 1.00 1.48 H new ATOM 0 HD2 LYS A 43 9.520 -1.236 2.800 1.00 1.68 H new ATOM 0 HD3 LYS A 43 7.813 -1.444 2.463 1.00 1.68 H new ATOM 0 HE2 LYS A 43 8.707 -2.630 4.550 1.00 2.93 H new ATOM 0 HE3 LYS A 43 7.746 -3.604 3.454 1.00 2.93 H new ATOM 0 HZ1 LYS A 43 9.957 -4.493 4.394 1.00 4.10 H new ATOM 0 HZ2 LYS A 43 9.546 -4.799 2.775 1.00 4.10 H new ATOM 0 HZ3 LYS A 43 10.664 -3.578 3.150 1.00 4.10 H new ATOM 638 N LEU A 44 5.701 -0.665 0.089 1.00 0.18 N ATOM 639 CA LEU A 44 4.734 0.112 0.826 1.00 0.19 C ATOM 640 C LEU A 44 4.619 -0.540 2.194 1.00 0.16 C ATOM 641 O LEU A 44 4.694 -1.760 2.274 1.00 0.26 O ATOM 642 CB LEU A 44 3.456 0.232 -0.020 1.00 0.34 C ATOM 643 CG LEU A 44 2.148 -0.146 0.645 1.00 0.44 C ATOM 644 CD1 LEU A 44 1.861 0.703 1.863 1.00 0.58 C ATOM 645 CD2 LEU A 44 0.996 0.043 -0.332 1.00 0.73 C ATOM 0 H LEU A 44 5.366 -1.578 -0.219 1.00 0.18 H new ATOM 0 HA LEU A 44 5.010 1.150 1.014 1.00 0.19 H new ATOM 0 HB2 LEU A 44 3.374 1.263 -0.365 1.00 0.34 H new ATOM 0 HB3 LEU A 44 3.577 -0.391 -0.906 1.00 0.34 H new ATOM 0 HG LEU A 44 2.241 -1.188 0.952 1.00 0.44 H new ATOM 0 HD11 LEU A 44 0.914 0.396 2.306 1.00 0.58 H new ATOM 0 HD12 LEU A 44 2.661 0.575 2.592 1.00 0.58 H new ATOM 0 HD13 LEU A 44 1.801 1.751 1.570 1.00 0.58 H new ATOM 0 HD21 LEU A 44 0.059 -0.231 0.153 1.00 0.73 H new ATOM 0 HD22 LEU A 44 0.952 1.086 -0.645 1.00 0.73 H new ATOM 0 HD23 LEU A 44 1.151 -0.591 -1.205 1.00 0.73 H new ATOM 657 N VAL A 45 4.510 0.272 3.250 1.00 0.27 N ATOM 658 CA VAL A 45 4.196 -0.090 4.606 1.00 0.18 C ATOM 659 C VAL A 45 2.945 0.692 4.993 1.00 0.22 C ATOM 660 O VAL A 45 2.796 1.871 4.668 1.00 0.31 O ATOM 661 CB VAL A 45 5.390 0.184 5.537 1.00 0.30 C ATOM 662 CG1 VAL A 45 4.973 0.585 6.956 1.00 0.30 C ATOM 663 CG2 VAL A 45 6.234 -1.087 5.623 1.00 0.46 C ATOM 0 H VAL A 45 4.654 1.277 3.154 1.00 0.27 H new ATOM 0 HA VAL A 45 3.999 -1.158 4.701 1.00 0.18 H new ATOM 0 HB VAL A 45 5.945 1.022 5.115 1.00 0.30 H new ATOM 0 HG11 VAL A 45 5.863 0.764 7.560 1.00 0.30 H new ATOM 0 HG12 VAL A 45 4.373 1.494 6.916 1.00 0.30 H new ATOM 0 HG13 VAL A 45 4.386 -0.217 7.403 1.00 0.30 H new ATOM 0 HG21 VAL A 45 7.087 -0.914 6.279 1.00 0.46 H new ATOM 0 HG22 VAL A 45 5.628 -1.900 6.023 1.00 0.46 H new ATOM 0 HG23 VAL A 45 6.590 -1.355 4.628 1.00 0.46 H new ATOM 673 N VAL A 46 2.031 -0.008 5.644 1.00 0.22 N ATOM 674 CA VAL A 46 0.748 0.483 6.102 1.00 0.20 C ATOM 675 C VAL A 46 0.654 0.127 7.582 1.00 0.20 C ATOM 676 O VAL A 46 0.736 -1.052 7.919 1.00 0.37 O ATOM 677 CB VAL A 46 -0.309 -0.208 5.224 1.00 0.37 C ATOM 678 CG1 VAL A 46 -1.598 -0.594 5.932 1.00 0.70 C ATOM 679 CG2 VAL A 46 -0.687 0.674 4.033 1.00 0.43 C ATOM 0 H VAL A 46 2.176 -0.990 5.879 1.00 0.22 H new ATOM 0 HA VAL A 46 0.603 1.560 6.014 1.00 0.20 H new ATOM 0 HB VAL A 46 0.179 -1.132 4.915 1.00 0.37 H new ATOM 0 HG11 VAL A 46 -2.273 -1.073 5.223 1.00 0.70 H new ATOM 0 HG12 VAL A 46 -1.374 -1.286 6.744 1.00 0.70 H new ATOM 0 HG13 VAL A 46 -2.072 0.300 6.337 1.00 0.70 H new ATOM 0 HG21 VAL A 46 -1.436 0.165 3.426 1.00 0.43 H new ATOM 0 HG22 VAL A 46 -1.094 1.618 4.394 1.00 0.43 H new ATOM 0 HG23 VAL A 46 0.199 0.868 3.428 1.00 0.43 H new ATOM 689 N ASP A 47 0.494 1.125 8.454 1.00 0.19 N ATOM 690 CA ASP A 47 0.353 0.932 9.885 1.00 0.25 C ATOM 691 C ASP A 47 -1.136 1.000 10.168 1.00 0.26 C ATOM 692 O ASP A 47 -1.710 2.091 10.241 1.00 0.43 O ATOM 693 CB ASP A 47 1.192 1.958 10.659 1.00 0.37 C ATOM 694 CG ASP A 47 2.411 1.292 11.282 1.00 1.04 C ATOM 695 OD1 ASP A 47 2.229 0.678 12.354 1.00 2.63 O ATOM 696 OD2 ASP A 47 3.491 1.382 10.658 1.00 1.84 O ATOM 0 H ASP A 47 0.459 2.105 8.173 1.00 0.19 H new ATOM 0 HA ASP A 47 0.737 -0.031 10.221 1.00 0.25 H new ATOM 0 HB2 ASP A 47 1.510 2.756 9.988 1.00 0.37 H new ATOM 0 HB3 ASP A 47 0.585 2.419 11.438 1.00 0.37 H new ATOM 701 N ALA A 48 -1.773 -0.172 10.227 1.00 0.31 N ATOM 702 CA ALA A 48 -3.218 -0.319 10.161 1.00 0.44 C ATOM 703 C ALA A 48 -3.720 -1.239 11.256 1.00 0.67 C ATOM 704 O ALA A 48 -3.348 -2.410 11.288 1.00 1.03 O ATOM 705 CB ALA A 48 -3.624 -0.916 8.816 1.00 0.64 C ATOM 0 H ALA A 48 -1.282 -1.061 10.324 1.00 0.31 H new ATOM 0 HA ALA A 48 -3.656 0.671 10.286 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -4.708 -1.022 8.777 1.00 0.64 H new ATOM 0 HB2 ALA A 48 -3.295 -0.258 8.012 1.00 0.64 H new ATOM 0 HB3 ALA A 48 -3.159 -1.895 8.697 1.00 0.64 H new ATOM 711 N ASP A 49 -4.633 -0.731 12.084 1.00 0.62 N ATOM 712 CA ASP A 49 -5.150 -1.471 13.229 1.00 0.88 C ATOM 713 C ASP A 49 -6.633 -1.740 13.028 1.00 0.85 C ATOM 714 O ASP A 49 -7.486 -1.426 13.854 1.00 0.81 O ATOM 715 CB ASP A 49 -4.793 -0.756 14.531 1.00 1.06 C ATOM 716 CG ASP A 49 -3.284 -0.617 14.638 1.00 1.65 C ATOM 717 OD1 ASP A 49 -2.584 -1.646 14.501 1.00 2.84 O ATOM 718 OD2 ASP A 49 -2.846 0.545 14.762 1.00 2.02 O ATOM 0 H ASP A 49 -5.032 0.202 11.978 1.00 0.62 H new ATOM 0 HA ASP A 49 -4.676 -2.449 13.309 1.00 0.88 H new ATOM 0 HB2 ASP A 49 -5.262 0.228 14.558 1.00 1.06 H new ATOM 0 HB3 ASP A 49 -5.178 -1.316 15.383 1.00 1.06 H new ATOM 723 N ASN A 50 -6.890 -2.411 11.910 1.00 1.02 N ATOM 724 CA ASN A 50 -8.039 -3.261 11.686 1.00 0.97 C ATOM 725 C ASN A 50 -7.456 -4.444 10.919 1.00 0.82 C ATOM 726 O ASN A 50 -6.704 -5.219 11.505 1.00 0.98 O ATOM 727 CB ASN A 50 -9.140 -2.494 10.945 1.00 1.15 C ATOM 728 CG ASN A 50 -10.312 -3.397 10.574 1.00 1.99 C ATOM 729 OD1 ASN A 50 -10.891 -4.062 11.422 1.00 2.67 O ATOM 730 ND2 ASN A 50 -10.644 -3.449 9.287 1.00 2.77 N ATOM 0 H ASN A 50 -6.269 -2.371 11.101 1.00 1.02 H new ATOM 0 HA ASN A 50 -8.539 -3.602 12.593 1.00 0.97 H new ATOM 0 HB2 ASN A 50 -9.496 -1.676 11.571 1.00 1.15 H new ATOM 0 HB3 ASN A 50 -8.726 -2.047 10.041 1.00 1.15 H new ATOM 0 HD21 ASN A 50 -11.403 -4.057 8.980 1.00 2.77 H new ATOM 0 HD22 ASN A 50 -10.140 -2.880 8.607 1.00 2.77 H new ATOM 737 N ASP A 51 -7.685 -4.537 9.604 1.00 0.86 N ATOM 738 CA ASP A 51 -7.147 -5.626 8.798 1.00 0.74 C ATOM 739 C ASP A 51 -7.184 -5.284 7.306 1.00 0.96 C ATOM 740 O ASP A 51 -7.322 -6.142 6.438 1.00 2.44 O ATOM 741 CB ASP A 51 -7.984 -6.866 9.091 1.00 0.89 C ATOM 742 CG ASP A 51 -7.334 -8.141 8.563 1.00 1.12 C ATOM 743 OD1 ASP A 51 -6.081 -8.180 8.500 1.00 1.43 O ATOM 744 OD2 ASP A 51 -8.087 -9.091 8.273 1.00 2.31 O ATOM 0 H ASP A 51 -8.243 -3.864 9.078 1.00 0.86 H new ATOM 0 HA ASP A 51 -6.102 -5.800 9.052 1.00 0.74 H new ATOM 0 HB2 ASP A 51 -8.133 -6.955 10.167 1.00 0.89 H new ATOM 0 HB3 ASP A 51 -8.970 -6.751 8.641 1.00 0.89 H new ATOM 749 N ILE A 52 -7.081 -3.993 6.987 1.00 0.72 N ATOM 750 CA ILE A 52 -7.248 -3.538 5.616 1.00 0.64 C ATOM 751 C ILE A 52 -6.165 -4.050 4.680 1.00 0.54 C ATOM 752 O ILE A 52 -6.352 -3.963 3.483 1.00 0.34 O ATOM 753 CB ILE A 52 -7.310 -2.012 5.519 1.00 0.66 C ATOM 754 CG1 ILE A 52 -6.073 -1.343 6.135 1.00 0.68 C ATOM 755 CG2 ILE A 52 -8.613 -1.473 6.097 1.00 0.75 C ATOM 756 CD1 ILE A 52 -4.989 -1.132 5.085 1.00 0.83 C ATOM 0 H ILE A 52 -6.884 -3.251 7.659 1.00 0.72 H new ATOM 0 HA ILE A 52 -8.201 -3.959 5.296 1.00 0.64 H new ATOM 0 HB ILE A 52 -7.299 -1.751 4.461 1.00 0.66 H new ATOM 0 HG12 ILE A 52 -6.353 -0.385 6.572 1.00 0.68 H new ATOM 0 HG13 ILE A 52 -5.685 -1.962 6.944 1.00 0.68 H new ATOM 0 HG21 ILE A 52 -8.626 -0.386 6.013 1.00 0.75 H new ATOM 0 HG22 ILE A 52 -9.456 -1.890 5.545 1.00 0.75 H new ATOM 0 HG23 ILE A 52 -8.690 -1.757 7.147 1.00 0.75 H new ATOM 0 HD11 ILE A 52 -4.123 -0.657 5.546 1.00 0.83 H new ATOM 0 HD12 ILE A 52 -4.695 -2.095 4.667 1.00 0.83 H new ATOM 0 HD13 ILE A 52 -5.373 -0.493 4.289 1.00 0.83 H new ATOM 768 N ARG A 53 -5.022 -4.528 5.160 1.00 0.87 N ATOM 769 CA ARG A 53 -3.933 -4.973 4.286 1.00 0.69 C ATOM 770 C ARG A 53 -4.393 -5.847 3.112 1.00 0.50 C ATOM 771 O ARG A 53 -3.897 -5.683 2.005 1.00 0.43 O ATOM 772 CB ARG A 53 -2.850 -5.714 5.071 1.00 0.89 C ATOM 773 CG ARG A 53 -3.564 -6.599 6.068 1.00 0.69 C ATOM 774 CD ARG A 53 -2.780 -7.806 6.521 1.00 0.95 C ATOM 775 NE ARG A 53 -3.613 -8.470 7.540 1.00 1.38 N ATOM 776 CZ ARG A 53 -3.327 -9.528 8.299 1.00 1.67 C ATOM 777 NH1 ARG A 53 -2.133 -10.119 8.210 1.00 1.93 N ATOM 778 NH2 ARG A 53 -4.273 -9.972 9.128 1.00 2.15 N ATOM 0 H ARG A 53 -4.821 -4.619 6.156 1.00 0.87 H new ATOM 0 HA ARG A 53 -3.524 -4.055 3.865 1.00 0.69 H new ATOM 0 HB2 ARG A 53 -2.226 -6.308 4.403 1.00 0.89 H new ATOM 0 HB3 ARG A 53 -2.191 -5.010 5.580 1.00 0.89 H new ATOM 0 HG2 ARG A 53 -3.822 -6.002 6.943 1.00 0.69 H new ATOM 0 HG3 ARG A 53 -4.501 -6.937 5.626 1.00 0.69 H new ATOM 0 HD2 ARG A 53 -2.577 -8.476 5.685 1.00 0.95 H new ATOM 0 HD3 ARG A 53 -1.816 -7.512 6.936 1.00 0.95 H new ATOM 0 HE ARG A 53 -4.537 -8.063 7.685 1.00 1.38 H new ATOM 0 HH11 ARG A 53 -1.434 -9.761 7.559 1.00 1.93 H new ATOM 0 HH12 ARG A 53 -1.920 -10.928 8.793 1.00 1.93 H new ATOM 0 HH21 ARG A 53 -5.179 -9.504 9.166 1.00 2.15 H new ATOM 0 HH22 ARG A 53 -4.091 -10.779 9.724 1.00 2.15 H new ATOM 792 N ALA A 54 -5.350 -6.754 3.323 1.00 0.58 N ATOM 793 CA ALA A 54 -5.883 -7.578 2.249 1.00 0.52 C ATOM 794 C ALA A 54 -6.703 -6.710 1.291 1.00 0.37 C ATOM 795 O ALA A 54 -6.645 -6.884 0.073 1.00 0.57 O ATOM 796 CB ALA A 54 -6.709 -8.717 2.846 1.00 0.61 C ATOM 0 H ALA A 54 -5.770 -6.933 4.235 1.00 0.58 H new ATOM 0 HA ALA A 54 -5.071 -8.022 1.673 1.00 0.52 H new ATOM 0 HB1 ALA A 54 -7.109 -9.336 2.043 1.00 0.61 H new ATOM 0 HB2 ALA A 54 -6.076 -9.326 3.492 1.00 0.61 H new ATOM 0 HB3 ALA A 54 -7.531 -8.303 3.430 1.00 0.61 H new ATOM 802 N GLN A 55 -7.435 -5.734 1.839 1.00 0.21 N ATOM 803 CA GLN A 55 -8.053 -4.685 1.051 1.00 0.23 C ATOM 804 C GLN A 55 -7.021 -3.890 0.270 1.00 0.22 C ATOM 805 O GLN A 55 -7.256 -3.599 -0.893 1.00 0.26 O ATOM 806 CB GLN A 55 -8.972 -3.774 1.868 1.00 0.42 C ATOM 807 CG GLN A 55 -10.204 -4.536 2.369 1.00 0.71 C ATOM 808 CD GLN A 55 -11.311 -3.572 2.778 1.00 1.64 C ATOM 809 OE1 GLN A 55 -12.215 -3.292 1.999 1.00 3.01 O ATOM 810 NE2 GLN A 55 -11.248 -3.047 3.996 1.00 1.94 N ATOM 0 H GLN A 55 -7.610 -5.657 2.841 1.00 0.21 H new ATOM 0 HA GLN A 55 -8.698 -5.190 0.332 1.00 0.23 H new ATOM 0 HB2 GLN A 55 -8.423 -3.366 2.717 1.00 0.42 H new ATOM 0 HB3 GLN A 55 -9.288 -2.929 1.257 1.00 0.42 H new ATOM 0 HG2 GLN A 55 -10.567 -5.202 1.587 1.00 0.71 H new ATOM 0 HG3 GLN A 55 -9.929 -5.162 3.218 1.00 0.71 H new ATOM 0 HE21 GLN A 55 -10.483 -3.300 4.621 1.00 1.94 H new ATOM 0 HE22 GLN A 55 -11.965 -2.391 4.306 1.00 1.94 H new ATOM 819 N VAL A 56 -5.883 -3.553 0.871 1.00 0.21 N ATOM 820 CA VAL A 56 -4.836 -2.832 0.182 1.00 0.27 C ATOM 821 C VAL A 56 -4.310 -3.688 -0.960 1.00 0.31 C ATOM 822 O VAL A 56 -4.231 -3.218 -2.087 1.00 0.47 O ATOM 823 CB VAL A 56 -3.735 -2.383 1.117 1.00 0.35 C ATOM 824 CG1 VAL A 56 -2.552 -1.821 0.321 1.00 0.35 C ATOM 825 CG2 VAL A 56 -4.285 -1.295 2.026 1.00 0.73 C ATOM 0 H VAL A 56 -5.669 -3.774 1.843 1.00 0.21 H new ATOM 0 HA VAL A 56 -5.256 -1.914 -0.231 1.00 0.27 H new ATOM 0 HB VAL A 56 -3.390 -3.235 1.703 1.00 0.35 H new ATOM 0 HG11 VAL A 56 -1.769 -1.503 1.009 1.00 0.35 H new ATOM 0 HG12 VAL A 56 -2.161 -2.592 -0.342 1.00 0.35 H new ATOM 0 HG13 VAL A 56 -2.884 -0.968 -0.271 1.00 0.35 H new ATOM 0 HG21 VAL A 56 -3.503 -0.960 2.707 1.00 0.73 H new ATOM 0 HG22 VAL A 56 -4.625 -0.454 1.422 1.00 0.73 H new ATOM 0 HG23 VAL A 56 -5.122 -1.690 2.601 1.00 0.73 H new ATOM 835 N GLU A 57 -3.964 -4.942 -0.667 1.00 0.32 N ATOM 836 CA GLU A 57 -3.417 -5.865 -1.641 1.00 0.54 C ATOM 837 C GLU A 57 -4.399 -5.972 -2.818 1.00 0.56 C ATOM 838 O GLU A 57 -4.039 -5.701 -3.963 1.00 0.65 O ATOM 839 CB GLU A 57 -3.036 -7.195 -0.950 1.00 0.69 C ATOM 840 CG GLU A 57 -1.981 -8.037 -1.685 1.00 2.07 C ATOM 841 CD GLU A 57 -1.673 -9.404 -1.087 1.00 2.39 C ATOM 842 OE1 GLU A 57 -2.633 -10.146 -0.799 1.00 2.49 O ATOM 843 OE2 GLU A 57 -0.488 -9.816 -1.096 1.00 3.49 O ATOM 0 H GLU A 57 -4.060 -5.342 0.266 1.00 0.32 H new ATOM 0 HA GLU A 57 -2.480 -5.509 -2.070 1.00 0.54 H new ATOM 0 HB2 GLU A 57 -2.667 -6.973 0.051 1.00 0.69 H new ATOM 0 HB3 GLU A 57 -3.938 -7.795 -0.831 1.00 0.69 H new ATOM 0 HG2 GLU A 57 -2.313 -8.180 -2.713 1.00 2.07 H new ATOM 0 HG3 GLU A 57 -1.054 -7.465 -1.726 1.00 2.07 H new ATOM 850 N SER A 58 -5.673 -6.258 -2.529 1.00 0.51 N ATOM 851 CA SER A 58 -6.713 -6.269 -3.552 1.00 0.63 C ATOM 852 C SER A 58 -6.798 -4.921 -4.283 1.00 0.66 C ATOM 853 O SER A 58 -6.869 -4.895 -5.507 1.00 0.82 O ATOM 854 CB SER A 58 -8.068 -6.668 -2.946 1.00 0.67 C ATOM 855 OG SER A 58 -8.979 -7.053 -3.971 1.00 1.03 O ATOM 0 H SER A 58 -6.005 -6.485 -1.592 1.00 0.51 H new ATOM 0 HA SER A 58 -6.444 -7.020 -4.295 1.00 0.63 H new ATOM 0 HB2 SER A 58 -7.931 -7.491 -2.245 1.00 0.67 H new ATOM 0 HB3 SER A 58 -8.480 -5.833 -2.380 1.00 0.67 H new ATOM 0 HG SER A 58 -9.542 -7.788 -3.649 1.00 1.03 H new ATOM 861 N ALA A 59 -6.825 -3.803 -3.554 1.00 0.57 N ATOM 862 CA ALA A 59 -7.085 -2.479 -4.097 1.00 0.68 C ATOM 863 C ALA A 59 -5.974 -2.063 -5.047 1.00 0.60 C ATOM 864 O ALA A 59 -6.249 -1.614 -6.150 1.00 0.68 O ATOM 865 CB ALA A 59 -7.223 -1.454 -2.968 1.00 0.70 C ATOM 0 H ALA A 59 -6.662 -3.799 -2.547 1.00 0.57 H new ATOM 0 HA ALA A 59 -8.022 -2.517 -4.652 1.00 0.68 H new ATOM 0 HB1 ALA A 59 -7.417 -0.469 -3.393 1.00 0.70 H new ATOM 0 HB2 ALA A 59 -8.050 -1.738 -2.318 1.00 0.70 H new ATOM 0 HB3 ALA A 59 -6.300 -1.424 -2.389 1.00 0.70 H new ATOM 871 N LEU A 60 -4.720 -2.213 -4.627 1.00 0.43 N ATOM 872 CA LEU A 60 -3.565 -1.945 -5.465 1.00 0.36 C ATOM 873 C LEU A 60 -3.566 -2.895 -6.657 1.00 0.49 C ATOM 874 O LEU A 60 -3.351 -2.464 -7.794 1.00 0.56 O ATOM 875 CB LEU A 60 -2.271 -2.101 -4.659 1.00 0.19 C ATOM 876 CG LEU A 60 -1.677 -0.747 -4.240 1.00 0.28 C ATOM 877 CD1 LEU A 60 -2.515 -0.081 -3.143 1.00 0.31 C ATOM 878 CD2 LEU A 60 -0.225 -0.907 -3.777 1.00 0.51 C ATOM 0 H LEU A 60 -4.480 -2.527 -3.687 1.00 0.43 H new ATOM 0 HA LEU A 60 -3.619 -0.918 -5.827 1.00 0.36 H new ATOM 0 HB2 LEU A 60 -2.470 -2.699 -3.769 1.00 0.19 H new ATOM 0 HB3 LEU A 60 -1.539 -2.648 -5.254 1.00 0.19 H new ATOM 0 HG LEU A 60 -1.694 -0.099 -5.116 1.00 0.28 H new ATOM 0 HD11 LEU A 60 -2.066 0.874 -2.871 1.00 0.31 H new ATOM 0 HD12 LEU A 60 -3.528 0.086 -3.510 1.00 0.31 H new ATOM 0 HD13 LEU A 60 -2.548 -0.729 -2.267 1.00 0.31 H new ATOM 0 HD21 LEU A 60 0.173 0.065 -3.486 1.00 0.51 H new ATOM 0 HD22 LEU A 60 -0.188 -1.585 -2.924 1.00 0.51 H new ATOM 0 HD23 LEU A 60 0.374 -1.315 -4.591 1.00 0.51 H new ATOM 890 N GLN A 61 -3.808 -4.187 -6.411 1.00 0.62 N ATOM 891 CA GLN A 61 -3.867 -5.140 -7.505 1.00 0.81 C ATOM 892 C GLN A 61 -4.927 -4.723 -8.538 1.00 0.96 C ATOM 893 O GLN A 61 -4.683 -4.792 -9.738 1.00 1.10 O ATOM 894 CB GLN A 61 -4.067 -6.540 -6.925 1.00 0.92 C ATOM 895 CG GLN A 61 -4.029 -7.605 -8.019 1.00 1.11 C ATOM 896 CD GLN A 61 -3.761 -8.985 -7.431 1.00 1.61 C ATOM 897 OE1 GLN A 61 -4.658 -9.816 -7.337 1.00 2.02 O ATOM 898 NE2 GLN A 61 -2.519 -9.237 -7.026 1.00 1.88 N ATOM 0 H GLN A 61 -3.962 -4.583 -5.484 1.00 0.62 H new ATOM 0 HA GLN A 61 -2.929 -5.154 -8.060 1.00 0.81 H new ATOM 0 HB2 GLN A 61 -3.290 -6.745 -6.188 1.00 0.92 H new ATOM 0 HB3 GLN A 61 -5.022 -6.586 -6.403 1.00 0.92 H new ATOM 0 HG2 GLN A 61 -4.977 -7.613 -8.556 1.00 1.11 H new ATOM 0 HG3 GLN A 61 -3.254 -7.358 -8.744 1.00 1.11 H new ATOM 0 HE21 GLN A 61 -1.797 -8.522 -7.119 1.00 1.88 H new ATOM 0 HE22 GLN A 61 -2.289 -10.145 -6.622 1.00 1.88 H new ATOM 907 N LYS A 62 -6.085 -4.248 -8.072 1.00 0.95 N ATOM 908 CA LYS A 62 -7.150 -3.734 -8.925 1.00 1.13 C ATOM 909 C LYS A 62 -6.750 -2.431 -9.624 1.00 1.08 C ATOM 910 O LYS A 62 -6.995 -2.266 -10.816 1.00 1.23 O ATOM 911 CB LYS A 62 -8.433 -3.558 -8.115 1.00 1.24 C ATOM 912 CG LYS A 62 -9.165 -4.903 -8.045 1.00 1.89 C ATOM 913 CD LYS A 62 -9.998 -4.940 -6.771 1.00 1.81 C ATOM 914 CE LYS A 62 -10.872 -6.198 -6.700 1.00 2.81 C ATOM 915 NZ LYS A 62 -11.282 -6.495 -5.313 1.00 3.59 N ATOM 0 H LYS A 62 -6.308 -4.211 -7.077 1.00 0.95 H new ATOM 0 HA LYS A 62 -7.331 -4.466 -9.712 1.00 1.13 H new ATOM 0 HB2 LYS A 62 -8.199 -3.203 -7.111 1.00 1.24 H new ATOM 0 HB3 LYS A 62 -9.071 -2.805 -8.578 1.00 1.24 H new ATOM 0 HG2 LYS A 62 -9.804 -5.031 -8.918 1.00 1.89 H new ATOM 0 HG3 LYS A 62 -8.448 -5.724 -8.052 1.00 1.89 H new ATOM 0 HD2 LYS A 62 -9.338 -4.906 -5.904 1.00 1.81 H new ATOM 0 HD3 LYS A 62 -10.631 -4.054 -6.725 1.00 1.81 H new ATOM 0 HE2 LYS A 62 -11.757 -6.063 -7.321 1.00 2.81 H new ATOM 0 HE3 LYS A 62 -10.323 -7.047 -7.108 1.00 2.81 H new ATOM 0 HZ1 LYS A 62 -11.814 -7.388 -5.292 1.00 3.59 H new ATOM 0 HZ2 LYS A 62 -10.437 -6.581 -4.712 1.00 3.59 H new ATOM 0 HZ3 LYS A 62 -11.883 -5.725 -4.956 1.00 3.59 H new ATOM 929 N ALA A 63 -6.162 -1.497 -8.874 1.00 0.90 N ATOM 930 CA ALA A 63 -5.721 -0.200 -9.373 1.00 0.85 C ATOM 931 C ALA A 63 -4.709 -0.386 -10.502 1.00 0.75 C ATOM 932 O ALA A 63 -4.691 0.396 -11.450 1.00 0.79 O ATOM 933 CB ALA A 63 -5.131 0.630 -8.229 1.00 0.78 C ATOM 0 H ALA A 63 -5.976 -1.628 -7.880 1.00 0.90 H new ATOM 0 HA ALA A 63 -6.578 0.340 -9.776 1.00 0.85 H new ATOM 0 HB1 ALA A 63 -4.804 1.597 -8.612 1.00 0.78 H new ATOM 0 HB2 ALA A 63 -5.889 0.781 -7.461 1.00 0.78 H new ATOM 0 HB3 ALA A 63 -4.279 0.103 -7.799 1.00 0.78 H new ATOM 939 N GLY A 64 -3.893 -1.437 -10.398 1.00 0.66 N ATOM 940 CA GLY A 64 -3.078 -1.947 -11.489 1.00 0.64 C ATOM 941 C GLY A 64 -1.606 -2.006 -11.106 1.00 0.50 C ATOM 942 O GLY A 64 -0.744 -1.741 -11.940 1.00 0.57 O ATOM 0 H GLY A 64 -3.782 -1.965 -9.532 1.00 0.66 H new ATOM 0 HA2 GLY A 64 -3.423 -2.943 -11.767 1.00 0.64 H new ATOM 0 HA3 GLY A 64 -3.202 -1.311 -12.365 1.00 0.64 H new ATOM 946 N TYR A 65 -1.315 -2.360 -9.852 1.00 0.35 N ATOM 947 CA TYR A 65 0.030 -2.597 -9.372 1.00 0.33 C ATOM 948 C TYR A 65 0.207 -4.095 -9.121 1.00 0.45 C ATOM 949 O TYR A 65 -0.751 -4.863 -9.181 1.00 0.68 O ATOM 950 CB TYR A 65 0.234 -1.765 -8.108 1.00 0.26 C ATOM 951 CG TYR A 65 0.006 -0.279 -8.325 1.00 0.31 C ATOM 952 CD1 TYR A 65 0.938 0.482 -9.055 1.00 1.66 C ATOM 953 CD2 TYR A 65 -1.201 0.312 -7.914 1.00 2.03 C ATOM 954 CE1 TYR A 65 0.697 1.846 -9.302 1.00 1.53 C ATOM 955 CE2 TYR A 65 -1.451 1.669 -8.176 1.00 2.29 C ATOM 956 CZ TYR A 65 -0.497 2.440 -8.858 1.00 0.89 C ATOM 957 OH TYR A 65 -0.739 3.761 -9.088 1.00 1.21 O ATOM 0 H TYR A 65 -2.029 -2.490 -9.135 1.00 0.35 H new ATOM 0 HA TYR A 65 0.782 -2.297 -10.102 1.00 0.33 H new ATOM 0 HB2 TYR A 65 -0.445 -2.121 -7.333 1.00 0.26 H new ATOM 0 HB3 TYR A 65 1.248 -1.920 -7.739 1.00 0.26 H new ATOM 0 HD1 TYR A 65 1.840 0.018 -9.426 1.00 1.66 H new ATOM 0 HD2 TYR A 65 -1.940 -0.280 -7.394 1.00 2.03 H new ATOM 0 HE1 TYR A 65 1.429 2.436 -9.833 1.00 1.53 H new ATOM 0 HE2 TYR A 65 -2.378 2.119 -7.853 1.00 2.29 H new ATOM 0 HH TYR A 65 -1.612 4.004 -8.714 1.00 1.21 H new ATOM 967 N SER A 66 1.438 -4.514 -8.833 1.00 0.53 N ATOM 968 CA SER A 66 1.797 -5.913 -8.664 1.00 0.66 C ATOM 969 C SER A 66 2.385 -6.099 -7.274 1.00 0.55 C ATOM 970 O SER A 66 3.539 -6.495 -7.131 1.00 0.79 O ATOM 971 CB SER A 66 2.769 -6.333 -9.771 1.00 1.02 C ATOM 972 OG SER A 66 2.191 -6.068 -11.033 1.00 1.68 O ATOM 0 H SER A 66 2.224 -3.876 -8.709 1.00 0.53 H new ATOM 0 HA SER A 66 0.919 -6.554 -8.749 1.00 0.66 H new ATOM 0 HB2 SER A 66 3.709 -5.791 -9.669 1.00 1.02 H new ATOM 0 HB3 SER A 66 3.002 -7.394 -9.682 1.00 1.02 H new ATOM 0 HG SER A 66 2.814 -6.335 -11.741 1.00 1.68 H new ATOM 978 N LEU A 67 1.576 -5.800 -6.256 1.00 0.36 N ATOM 979 CA LEU A 67 1.970 -5.997 -4.872 1.00 0.46 C ATOM 980 C LEU A 67 1.798 -7.439 -4.426 1.00 0.53 C ATOM 981 O LEU A 67 1.045 -8.207 -5.024 1.00 0.63 O ATOM 982 CB LEU A 67 1.364 -4.975 -3.928 1.00 0.52 C ATOM 983 CG LEU A 67 0.203 -5.473 -3.102 1.00 0.57 C ATOM 984 CD1 LEU A 67 -0.113 -4.278 -2.208 1.00 1.71 C ATOM 985 CD2 LEU A 67 -0.934 -5.815 -4.056 1.00 1.60 C ATOM 0 H LEU A 67 0.638 -5.418 -6.373 1.00 0.36 H new ATOM 0 HA LEU A 67 3.042 -5.805 -4.821 1.00 0.46 H new ATOM 0 HB2 LEU A 67 2.143 -4.620 -3.254 1.00 0.52 H new ATOM 0 HB3 LEU A 67 1.032 -4.116 -4.512 1.00 0.52 H new ATOM 0 HG LEU A 67 0.389 -6.369 -2.510 1.00 0.57 H new ATOM 0 HD11 LEU A 67 -0.951 -4.524 -1.555 1.00 1.71 H new ATOM 0 HD12 LEU A 67 0.760 -4.036 -1.602 1.00 1.71 H new ATOM 0 HD13 LEU A 67 -0.375 -3.420 -2.827 1.00 1.71 H new ATOM 0 HD21 LEU A 67 -1.790 -6.179 -3.487 1.00 1.60 H new ATOM 0 HD22 LEU A 67 -1.222 -4.924 -4.614 1.00 1.60 H new ATOM 0 HD23 LEU A 67 -0.606 -6.588 -4.751 1.00 1.60 H new ATOM 997 N ARG A 68 2.490 -7.779 -3.342 1.00 0.52 N ATOM 998 CA ARG A 68 2.288 -9.013 -2.624 1.00 0.63 C ATOM 999 C ARG A 68 2.758 -8.777 -1.185 1.00 0.44 C ATOM 1000 O ARG A 68 3.725 -8.041 -0.983 1.00 0.29 O ATOM 1001 CB ARG A 68 3.081 -10.113 -3.326 1.00 0.81 C ATOM 1002 CG ARG A 68 2.852 -11.495 -2.718 1.00 0.94 C ATOM 1003 CD ARG A 68 1.621 -12.243 -3.260 1.00 2.09 C ATOM 1004 NE ARG A 68 0.333 -11.881 -2.623 1.00 3.75 N ATOM 1005 CZ ARG A 68 -0.792 -12.596 -2.800 1.00 4.96 C ATOM 1006 NH1 ARG A 68 -0.792 -13.611 -3.675 1.00 4.89 N ATOM 1007 NH2 ARG A 68 -1.912 -12.328 -2.124 1.00 6.64 N ATOM 0 H ARG A 68 3.217 -7.188 -2.939 1.00 0.52 H new ATOM 0 HA ARG A 68 1.244 -9.326 -2.604 1.00 0.63 H new ATOM 0 HB2 ARG A 68 2.805 -10.136 -4.380 1.00 0.81 H new ATOM 0 HB3 ARG A 68 4.143 -9.873 -3.280 1.00 0.81 H new ATOM 0 HG2 ARG A 68 3.737 -12.105 -2.895 1.00 0.94 H new ATOM 0 HG3 ARG A 68 2.749 -11.389 -1.638 1.00 0.94 H new ATOM 0 HD2 ARG A 68 1.544 -12.055 -4.331 1.00 2.09 H new ATOM 0 HD3 ARG A 68 1.782 -13.314 -3.135 1.00 2.09 H new ATOM 0 HE ARG A 68 0.298 -11.055 -2.025 1.00 3.75 H new ATOM 0 HH11 ARG A 68 0.055 -13.834 -4.198 1.00 4.89 H new ATOM 0 HH12 ARG A 68 -1.639 -14.161 -3.818 1.00 4.89 H new ATOM 0 HH21 ARG A 68 -1.930 -11.562 -1.451 1.00 6.64 H new ATOM 0 HH22 ARG A 68 -2.749 -12.889 -2.281 1.00 6.64 H new ATOM 1021 N ASP A 69 2.060 -9.361 -0.206 1.00 0.58 N ATOM 1022 CA ASP A 69 2.317 -9.182 1.222 1.00 0.64 C ATOM 1023 C ASP A 69 3.743 -9.547 1.665 1.00 0.53 C ATOM 1024 O ASP A 69 4.124 -10.718 1.693 1.00 1.01 O ATOM 1025 CB ASP A 69 1.251 -9.929 2.029 1.00 1.11 C ATOM 1026 CG ASP A 69 1.157 -9.355 3.429 1.00 2.37 C ATOM 1027 OD1 ASP A 69 1.941 -9.817 4.284 1.00 2.96 O ATOM 1028 OD2 ASP A 69 0.302 -8.456 3.603 1.00 3.67 O ATOM 0 H ASP A 69 1.278 -9.989 -0.393 1.00 0.58 H new ATOM 0 HA ASP A 69 2.247 -8.114 1.426 1.00 0.64 H new ATOM 0 HB2 ASP A 69 0.285 -9.850 1.530 1.00 1.11 H new ATOM 0 HB3 ASP A 69 1.499 -10.989 2.079 1.00 1.11 H new ATOM 1033 N GLU A 70 4.516 -8.537 2.071 1.00 0.54 N ATOM 1034 CA GLU A 70 5.802 -8.674 2.740 1.00 0.57 C ATOM 1035 C GLU A 70 5.592 -8.835 4.242 1.00 0.61 C ATOM 1036 O GLU A 70 6.090 -8.038 5.038 1.00 0.62 O ATOM 1037 CB GLU A 70 6.696 -7.464 2.440 1.00 0.62 C ATOM 1038 CG GLU A 70 7.519 -7.680 1.175 1.00 0.92 C ATOM 1039 CD GLU A 70 8.677 -6.693 1.055 1.00 1.05 C ATOM 1040 OE1 GLU A 70 8.658 -5.666 1.774 1.00 1.93 O ATOM 1041 OE2 GLU A 70 9.599 -7.007 0.275 1.00 1.75 O ATOM 0 H GLU A 70 4.247 -7.563 1.935 1.00 0.54 H new ATOM 0 HA GLU A 70 6.304 -9.565 2.362 1.00 0.57 H new ATOM 0 HB2 GLU A 70 6.079 -6.573 2.326 1.00 0.62 H new ATOM 0 HB3 GLU A 70 7.363 -7.284 3.283 1.00 0.62 H new ATOM 0 HG2 GLU A 70 7.911 -8.697 1.170 1.00 0.92 H new ATOM 0 HG3 GLU A 70 6.872 -7.583 0.303 1.00 0.92 H new