USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 375 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 35 HIS : no HE2:sc= 1.11 K(o=-14,f=-20!) USER MOD Set 1.2: A 40 GLN : amide:sc= -3.61! C(o=-14!,f=-11!) USER MOD Set 1.3: A 42 GLN : amide:sc= -11.1! C(o=-14!,f=-9.8!) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -129:sc= 0.142 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ -108:sc= -1.72! (180deg=-5.23!) USER MOD Single : A 14 THR OG1 : rot 53:sc= 0.0291 USER MOD Single : A 20 ASN : amide:sc= -7.23! C(o=-7.2!,f=-5.4!) USER MOD Single : A 22 LYS NZ :NH3+ -159:sc= 0.00676 (180deg=0) USER MOD Single : A 23 THR OG1 : rot -171:sc= -0.934 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot -162:sc= 0.88 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= -1.07 USER MOD Single : A 41 THR OG1 : rot -100:sc= 1.04 USER MOD Single : A 47 THR OG1 : rot -142:sc= -0.323 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 20:sc= -0.347 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 13.924 11.037 -6.577 1.00 6.56 N ATOM 2 CA GLY A 9 14.080 10.767 -5.129 1.00 6.19 C ATOM 3 C GLY A 9 12.766 10.380 -4.487 1.00 5.50 C ATOM 4 O GLY A 9 11.721 10.421 -5.140 1.00 5.40 O ATOM 0 HA2 GLY A 9 14.805 9.966 -4.984 1.00 6.19 H new ATOM 0 HA3 GLY A 9 14.480 11.652 -4.635 1.00 6.19 H new ATOM 10 N SER A 10 12.824 10.006 -3.210 1.00 5.28 N ATOM 11 CA SER A 10 11.643 9.595 -2.455 1.00 4.80 C ATOM 12 C SER A 10 10.896 8.470 -3.170 1.00 4.20 C ATOM 13 O SER A 10 9.668 8.488 -3.264 1.00 4.18 O ATOM 14 CB SER A 10 10.714 10.791 -2.230 1.00 5.19 C ATOM 15 OG SER A 10 11.420 11.882 -1.654 1.00 5.53 O ATOM 0 H SER A 10 13.690 9.980 -2.671 1.00 5.28 H new ATOM 0 HA SER A 10 11.975 9.218 -1.487 1.00 4.80 H new ATOM 0 HB2 SER A 10 10.274 11.098 -3.179 1.00 5.19 H new ATOM 0 HB3 SER A 10 9.892 10.500 -1.577 1.00 5.19 H new ATOM 0 HG SER A 10 10.807 12.635 -1.521 1.00 5.53 H new ATOM 21 N LYS A 11 11.639 7.498 -3.694 1.00 3.89 N ATOM 22 CA LYS A 11 11.015 6.363 -4.351 1.00 3.44 C ATOM 23 C LYS A 11 10.936 5.180 -3.390 1.00 2.92 C ATOM 24 O LYS A 11 11.959 4.659 -2.942 1.00 2.99 O ATOM 25 CB LYS A 11 11.824 5.977 -5.601 1.00 3.70 C ATOM 26 CG LYS A 11 11.345 4.719 -6.324 1.00 4.22 C ATOM 27 CD LYS A 11 10.201 4.994 -7.299 1.00 4.66 C ATOM 28 CE LYS A 11 8.885 5.264 -6.587 1.00 5.31 C ATOM 29 NZ LYS A 11 7.742 5.368 -7.533 1.00 5.84 N ATOM 0 H LYS A 11 12.659 7.476 -3.675 1.00 3.89 H new ATOM 0 HA LYS A 11 10.004 6.637 -4.652 1.00 3.44 H new ATOM 0 HB2 LYS A 11 11.799 6.811 -6.302 1.00 3.70 H new ATOM 0 HB3 LYS A 11 12.865 5.836 -5.311 1.00 3.70 H new ATOM 0 HG2 LYS A 11 12.181 4.278 -6.867 1.00 4.22 H new ATOM 0 HG3 LYS A 11 11.020 3.984 -5.588 1.00 4.22 H new ATOM 0 HD2 LYS A 11 10.456 5.851 -7.922 1.00 4.66 H new ATOM 0 HD3 LYS A 11 10.082 4.140 -7.965 1.00 4.66 H new ATOM 0 HE2 LYS A 11 8.691 4.464 -5.872 1.00 5.31 H new ATOM 0 HE3 LYS A 11 8.966 6.189 -6.016 1.00 5.31 H new ATOM 0 HZ1 LYS A 11 7.213 6.243 -7.343 1.00 5.84 H new ATOM 0 HZ2 LYS A 11 8.100 5.385 -8.509 1.00 5.84 H new ATOM 0 HZ3 LYS A 11 7.113 4.549 -7.409 1.00 5.84 H new ATOM 43 N PRO A 12 9.713 4.750 -3.066 1.00 2.61 N ATOM 44 CA PRO A 12 9.452 3.559 -2.259 1.00 2.24 C ATOM 45 C PRO A 12 9.638 2.250 -3.009 1.00 1.99 C ATOM 46 O PRO A 12 9.640 2.210 -4.233 1.00 2.18 O ATOM 47 CB PRO A 12 8.003 3.750 -1.872 1.00 2.29 C ATOM 48 CG PRO A 12 7.447 4.398 -3.050 1.00 2.48 C ATOM 49 CD PRO A 12 8.455 5.439 -3.383 1.00 2.84 C ATOM 0 HA PRO A 12 10.148 3.475 -1.424 1.00 2.24 H new ATOM 0 HB2 PRO A 12 7.511 2.801 -1.660 1.00 2.29 H new ATOM 0 HB3 PRO A 12 7.899 4.369 -0.981 1.00 2.29 H new ATOM 0 HG2 PRO A 12 7.313 3.693 -3.870 1.00 2.48 H new ATOM 0 HG3 PRO A 12 6.471 4.836 -2.844 1.00 2.48 H new ATOM 0 HD2 PRO A 12 8.405 5.737 -4.430 1.00 2.84 H new ATOM 0 HD3 PRO A 12 8.322 6.342 -2.788 1.00 2.84 H new ATOM 57 N LYS A 13 9.819 1.191 -2.241 1.00 1.96 N ATOM 58 CA LYS A 13 9.870 -0.165 -2.749 1.00 2.02 C ATOM 59 C LYS A 13 8.890 -1.004 -1.941 1.00 1.82 C ATOM 60 O LYS A 13 8.413 -0.558 -0.901 1.00 1.71 O ATOM 61 CB LYS A 13 11.284 -0.747 -2.653 1.00 2.45 C ATOM 62 CG LYS A 13 12.349 0.012 -3.443 1.00 2.63 C ATOM 63 CD LYS A 13 12.447 -0.436 -4.904 1.00 3.03 C ATOM 64 CE LYS A 13 11.387 0.203 -5.795 1.00 3.46 C ATOM 65 NZ LYS A 13 10.124 -0.581 -5.838 1.00 3.80 N ATOM 0 H LYS A 13 9.937 1.252 -1.230 1.00 1.96 H new ATOM 0 HA LYS A 13 9.597 -0.170 -3.804 1.00 2.02 H new ATOM 0 HB2 LYS A 13 11.580 -0.772 -1.604 1.00 2.45 H new ATOM 0 HB3 LYS A 13 11.260 -1.779 -3.002 1.00 2.45 H new ATOM 0 HG2 LYS A 13 12.126 1.078 -3.411 1.00 2.63 H new ATOM 0 HG3 LYS A 13 13.317 -0.126 -2.961 1.00 2.63 H new ATOM 0 HD2 LYS A 13 13.436 -0.187 -5.289 1.00 3.03 H new ATOM 0 HD3 LYS A 13 12.350 -1.521 -4.953 1.00 3.03 H new ATOM 0 HE2 LYS A 13 11.173 1.209 -5.434 1.00 3.46 H new ATOM 0 HE3 LYS A 13 11.781 0.304 -6.806 1.00 3.46 H new ATOM 0 HZ1 LYS A 13 10.032 -1.041 -6.766 1.00 3.80 H new ATOM 0 HZ2 LYS A 13 10.140 -1.306 -5.093 1.00 3.80 H new ATOM 0 HZ3 LYS A 13 9.315 0.055 -5.685 1.00 3.80 H new ATOM 79 N THR A 14 8.549 -2.182 -2.425 1.00 2.04 N ATOM 80 CA THR A 14 7.636 -3.049 -1.699 1.00 1.99 C ATOM 81 C THR A 14 8.392 -3.798 -0.608 1.00 1.71 C ATOM 82 O THR A 14 8.752 -4.968 -0.745 1.00 1.89 O ATOM 83 CB THR A 14 6.905 -4.028 -2.639 1.00 2.44 C ATOM 84 OG1 THR A 14 7.833 -4.627 -3.558 1.00 2.91 O ATOM 85 CG2 THR A 14 5.812 -3.309 -3.418 1.00 2.87 C ATOM 0 H THR A 14 8.886 -2.560 -3.310 1.00 2.04 H new ATOM 0 HA THR A 14 6.871 -2.425 -1.236 1.00 1.99 H new ATOM 0 HB THR A 14 6.451 -4.808 -2.028 1.00 2.44 H new ATOM 0 HG1 THR A 14 8.578 -5.022 -3.059 1.00 2.91 H new ATOM 0 HG21 THR A 14 5.308 -4.017 -4.076 1.00 2.87 H new ATOM 0 HG22 THR A 14 5.090 -2.883 -2.722 1.00 2.87 H new ATOM 0 HG23 THR A 14 6.255 -2.512 -4.015 1.00 2.87 H new ATOM 93 N ILE A 15 8.648 -3.075 0.465 1.00 1.40 N ATOM 94 CA ILE A 15 9.480 -3.532 1.543 1.00 1.21 C ATOM 95 C ILE A 15 8.636 -3.993 2.713 1.00 1.04 C ATOM 96 O ILE A 15 7.838 -3.229 3.254 1.00 1.10 O ATOM 97 CB ILE A 15 10.391 -2.386 1.985 1.00 1.26 C ATOM 98 CG1 ILE A 15 10.826 -1.609 0.740 1.00 1.45 C ATOM 99 CG2 ILE A 15 11.591 -2.919 2.752 1.00 1.42 C ATOM 100 CD1 ILE A 15 11.694 -0.403 1.035 1.00 1.64 C ATOM 0 H ILE A 15 8.273 -2.137 0.607 1.00 1.40 H new ATOM 0 HA ILE A 15 10.078 -4.376 1.199 1.00 1.21 H new ATOM 0 HB ILE A 15 9.853 -1.719 2.659 1.00 1.26 H new ATOM 0 HG12 ILE A 15 11.370 -2.281 0.077 1.00 1.45 H new ATOM 0 HG13 ILE A 15 9.937 -1.280 0.201 1.00 1.45 H new ATOM 0 HG21 ILE A 15 12.226 -2.088 3.057 1.00 1.42 H new ATOM 0 HG22 ILE A 15 11.248 -3.457 3.636 1.00 1.42 H new ATOM 0 HG23 ILE A 15 12.160 -3.595 2.114 1.00 1.42 H new ATOM 0 HD11 ILE A 15 11.959 0.092 0.101 1.00 1.64 H new ATOM 0 HD12 ILE A 15 11.147 0.292 1.671 1.00 1.64 H new ATOM 0 HD13 ILE A 15 12.602 -0.724 1.545 1.00 1.64 H new ATOM 112 N VAL A 16 8.798 -5.242 3.092 1.00 0.99 N ATOM 113 CA VAL A 16 8.031 -5.784 4.190 1.00 0.91 C ATOM 114 C VAL A 16 8.752 -5.561 5.512 1.00 0.81 C ATOM 115 O VAL A 16 9.794 -6.163 5.776 1.00 0.90 O ATOM 116 CB VAL A 16 7.763 -7.293 3.996 1.00 1.08 C ATOM 117 CG1 VAL A 16 6.942 -7.861 5.145 1.00 1.44 C ATOM 118 CG2 VAL A 16 7.072 -7.548 2.668 1.00 1.52 C ATOM 0 H VAL A 16 9.449 -5.897 2.659 1.00 0.99 H new ATOM 0 HA VAL A 16 7.075 -5.260 4.210 1.00 0.91 H new ATOM 0 HB VAL A 16 8.726 -7.804 3.989 1.00 1.08 H new ATOM 0 HG11 VAL A 16 6.771 -8.925 4.979 1.00 1.44 H new ATOM 0 HG12 VAL A 16 7.482 -7.723 6.081 1.00 1.44 H new ATOM 0 HG13 VAL A 16 5.984 -7.343 5.199 1.00 1.44 H new ATOM 0 HG21 VAL A 16 6.892 -8.617 2.551 1.00 1.52 H new ATOM 0 HG22 VAL A 16 6.121 -7.015 2.644 1.00 1.52 H new ATOM 0 HG23 VAL A 16 7.706 -7.195 1.854 1.00 1.52 H new ATOM 128 N LEU A 17 8.207 -4.672 6.326 1.00 0.74 N ATOM 129 CA LEU A 17 8.627 -4.546 7.704 1.00 0.79 C ATOM 130 C LEU A 17 7.953 -5.657 8.489 1.00 0.84 C ATOM 131 O LEU A 17 6.890 -6.111 8.068 1.00 0.87 O ATOM 132 CB LEU A 17 8.255 -3.168 8.260 1.00 0.86 C ATOM 133 CG LEU A 17 8.960 -1.986 7.615 1.00 0.98 C ATOM 134 CD1 LEU A 17 8.281 -1.586 6.314 1.00 1.03 C ATOM 135 CD2 LEU A 17 9.027 -0.813 8.583 1.00 1.27 C ATOM 0 H LEU A 17 7.468 -4.025 6.050 1.00 0.74 H new ATOM 0 HA LEU A 17 9.710 -4.635 7.785 1.00 0.79 H new ATOM 0 HB2 LEU A 17 7.179 -3.030 8.150 1.00 0.86 H new ATOM 0 HB3 LEU A 17 8.470 -3.157 9.328 1.00 0.86 H new ATOM 0 HG LEU A 17 9.979 -2.287 7.374 1.00 0.98 H new ATOM 0 HD11 LEU A 17 8.807 -0.738 5.875 1.00 1.03 H new ATOM 0 HD12 LEU A 17 8.303 -2.426 5.619 1.00 1.03 H new ATOM 0 HD13 LEU A 17 7.246 -1.307 6.514 1.00 1.03 H new ATOM 0 HD21 LEU A 17 9.535 0.025 8.105 1.00 1.27 H new ATOM 0 HD22 LEU A 17 8.017 -0.513 8.862 1.00 1.27 H new ATOM 0 HD23 LEU A 17 9.577 -1.109 9.476 1.00 1.27 H new ATOM 147 N PRO A 18 8.553 -6.100 9.616 1.00 1.02 N ATOM 148 CA PRO A 18 8.175 -7.325 10.322 1.00 1.21 C ATOM 149 C PRO A 18 6.706 -7.765 10.090 1.00 1.32 C ATOM 150 O PRO A 18 6.492 -8.689 9.303 1.00 2.22 O ATOM 151 CB PRO A 18 8.526 -7.016 11.786 1.00 1.49 C ATOM 152 CG PRO A 18 9.389 -5.783 11.763 1.00 1.52 C ATOM 153 CD PRO A 18 9.649 -5.434 10.317 1.00 1.20 C ATOM 0 HA PRO A 18 8.709 -8.200 9.950 1.00 1.21 H new ATOM 0 HB2 PRO A 18 7.624 -6.848 12.375 1.00 1.49 H new ATOM 0 HB3 PRO A 18 9.055 -7.852 12.244 1.00 1.49 H new ATOM 0 HG2 PRO A 18 8.891 -4.958 12.272 1.00 1.52 H new ATOM 0 HG3 PRO A 18 10.327 -5.962 12.288 1.00 1.52 H new ATOM 0 HD2 PRO A 18 9.637 -4.356 10.153 1.00 1.20 H new ATOM 0 HD3 PRO A 18 10.621 -5.796 9.983 1.00 1.20 H new ATOM 161 N PRO A 19 5.658 -7.172 10.731 1.00 0.98 N ATOM 162 CA PRO A 19 4.283 -7.434 10.327 1.00 0.97 C ATOM 163 C PRO A 19 3.559 -6.235 9.687 1.00 0.94 C ATOM 164 O PRO A 19 2.649 -6.417 8.879 1.00 1.54 O ATOM 165 CB PRO A 19 3.651 -7.766 11.679 1.00 1.27 C ATOM 166 CG PRO A 19 4.430 -6.954 12.687 1.00 1.76 C ATOM 167 CD PRO A 19 5.648 -6.401 11.976 1.00 1.60 C ATOM 0 HA PRO A 19 4.221 -8.201 9.555 1.00 0.97 H new ATOM 0 HB2 PRO A 19 2.593 -7.504 11.695 1.00 1.27 H new ATOM 0 HB3 PRO A 19 3.719 -8.832 11.895 1.00 1.27 H new ATOM 0 HG2 PRO A 19 3.817 -6.145 13.085 1.00 1.76 H new ATOM 0 HG3 PRO A 19 4.727 -7.574 13.533 1.00 1.76 H new ATOM 0 HD2 PRO A 19 5.560 -5.330 11.791 1.00 1.60 H new ATOM 0 HD3 PRO A 19 6.560 -6.551 12.555 1.00 1.60 H new ATOM 175 N ASN A 20 3.972 -5.019 10.017 1.00 0.62 N ATOM 176 CA ASN A 20 3.176 -3.848 9.714 1.00 0.54 C ATOM 177 C ASN A 20 4.027 -2.669 9.314 1.00 0.37 C ATOM 178 O ASN A 20 5.222 -2.816 9.070 1.00 0.39 O ATOM 179 CB ASN A 20 2.314 -3.454 10.904 1.00 0.74 C ATOM 180 CG ASN A 20 0.853 -3.611 10.636 1.00 0.88 C ATOM 181 OD1 ASN A 20 0.414 -4.549 9.985 1.00 1.61 O ATOM 182 ND2 ASN A 20 0.091 -2.665 11.119 1.00 1.10 N ATOM 0 H ASN A 20 4.852 -4.823 10.493 1.00 0.62 H new ATOM 0 HA ASN A 20 2.540 -4.118 8.871 1.00 0.54 H new ATOM 0 HB2 ASN A 20 2.589 -4.064 11.764 1.00 0.74 H new ATOM 0 HB3 ASN A 20 2.521 -2.417 11.170 1.00 0.74 H new ATOM 0 HD21 ASN A 20 -0.916 -2.690 10.959 1.00 1.10 H new ATOM 0 HD22 ASN A 20 0.503 -1.902 11.656 1.00 1.10 H new ATOM 189 N TRP A 21 3.377 -1.501 9.260 1.00 0.30 N ATOM 190 CA TRP A 21 4.009 -0.238 8.831 1.00 0.28 C ATOM 191 C TRP A 21 4.247 -0.237 7.325 1.00 0.26 C ATOM 192 O TRP A 21 4.748 0.715 6.735 1.00 0.40 O ATOM 193 CB TRP A 21 5.317 -0.067 9.555 1.00 0.37 C ATOM 194 CG TRP A 21 5.907 1.305 9.439 1.00 0.66 C ATOM 195 CD1 TRP A 21 6.882 1.724 8.577 1.00 1.26 C ATOM 196 CD2 TRP A 21 5.544 2.445 10.219 1.00 1.47 C ATOM 197 NE1 TRP A 21 7.143 3.057 8.775 1.00 1.47 N ATOM 198 CE2 TRP A 21 6.334 3.522 9.780 1.00 1.59 C ATOM 199 CE3 TRP A 21 4.622 2.659 11.248 1.00 2.49 C ATOM 200 CZ2 TRP A 21 6.231 4.793 10.336 1.00 2.36 C ATOM 201 CZ3 TRP A 21 4.521 3.922 11.796 1.00 3.35 C ATOM 202 CH2 TRP A 21 5.321 4.974 11.341 1.00 3.20 C ATOM 0 H TRP A 21 2.394 -1.400 9.513 1.00 0.30 H new ATOM 0 HA TRP A 21 3.342 0.590 9.072 1.00 0.28 H new ATOM 0 HB2 TRP A 21 5.169 -0.299 10.610 1.00 0.37 H new ATOM 0 HB3 TRP A 21 6.032 -0.792 9.167 1.00 0.37 H new ATOM 0 HD1 TRP A 21 7.374 1.098 7.847 1.00 1.26 H new ATOM 0 HE1 TRP A 21 7.827 3.611 8.259 1.00 1.47 H new ATOM 0 HE3 TRP A 21 4.001 1.852 11.607 1.00 2.49 H new ATOM 0 HZ2 TRP A 21 6.848 5.608 9.987 1.00 2.36 H new ATOM 0 HZ3 TRP A 21 3.811 4.100 12.590 1.00 3.35 H new ATOM 0 HH2 TRP A 21 5.218 5.950 11.792 1.00 3.20 H new ATOM 213 N LYS A 22 3.821 -1.309 6.736 1.00 0.25 N ATOM 214 CA LYS A 22 4.119 -1.633 5.350 1.00 0.30 C ATOM 215 C LYS A 22 2.893 -1.557 4.450 1.00 0.32 C ATOM 216 O LYS A 22 1.781 -1.285 4.900 1.00 0.31 O ATOM 217 CB LYS A 22 4.687 -3.038 5.304 1.00 0.40 C ATOM 218 CG LYS A 22 4.125 -3.880 6.410 1.00 0.42 C ATOM 219 CD LYS A 22 4.364 -5.366 6.185 1.00 0.61 C ATOM 220 CE LYS A 22 3.628 -5.903 4.963 1.00 1.05 C ATOM 221 NZ LYS A 22 2.215 -6.254 5.266 1.00 1.39 N ATOM 0 H LYS A 22 3.243 -2.008 7.203 1.00 0.25 H new ATOM 0 HA LYS A 22 4.833 -0.898 4.977 1.00 0.30 H new ATOM 0 HB2 LYS A 22 4.458 -3.495 4.341 1.00 0.40 H new ATOM 0 HB3 LYS A 22 5.773 -2.998 5.388 1.00 0.40 H new ATOM 0 HG2 LYS A 22 4.576 -3.581 7.356 1.00 0.42 H new ATOM 0 HG3 LYS A 22 3.054 -3.696 6.495 1.00 0.42 H new ATOM 0 HD2 LYS A 22 5.433 -5.544 6.067 1.00 0.61 H new ATOM 0 HD3 LYS A 22 4.044 -5.919 7.068 1.00 0.61 H new ATOM 0 HE2 LYS A 22 3.653 -5.156 4.169 1.00 1.05 H new ATOM 0 HE3 LYS A 22 4.147 -6.785 4.587 1.00 1.05 H new ATOM 0 HZ1 LYS A 22 1.862 -6.923 4.552 1.00 1.39 H new ATOM 0 HZ2 LYS A 22 2.160 -6.693 6.207 1.00 1.39 H new ATOM 0 HZ3 LYS A 22 1.632 -5.393 5.251 1.00 1.39 H new ATOM 235 N THR A 23 3.124 -1.835 3.174 1.00 0.43 N ATOM 236 CA THR A 23 2.115 -1.804 2.157 1.00 0.49 C ATOM 237 C THR A 23 2.147 -3.107 1.384 1.00 0.56 C ATOM 238 O THR A 23 3.208 -3.623 1.025 1.00 0.74 O ATOM 239 CB THR A 23 2.335 -0.632 1.186 1.00 0.69 C ATOM 240 OG1 THR A 23 3.560 -0.795 0.467 1.00 0.83 O ATOM 241 CG2 THR A 23 2.385 0.670 1.946 1.00 0.74 C ATOM 0 H THR A 23 4.046 -2.093 2.822 1.00 0.43 H new ATOM 0 HA THR A 23 1.146 -1.671 2.639 1.00 0.49 H new ATOM 0 HB THR A 23 1.503 -0.618 0.482 1.00 0.69 H new ATOM 0 HG1 THR A 23 3.751 0.020 -0.043 1.00 0.83 H new ATOM 0 HG21 THR A 23 2.541 1.493 1.248 1.00 0.74 H new ATOM 0 HG22 THR A 23 1.444 0.818 2.477 1.00 0.74 H new ATOM 0 HG23 THR A 23 3.206 0.642 2.663 1.00 0.74 H new ATOM 249 N ALA A 24 0.986 -3.655 1.209 1.00 0.52 N ATOM 250 CA ALA A 24 0.801 -4.859 0.428 1.00 0.64 C ATOM 251 C ALA A 24 -0.468 -4.771 -0.395 1.00 0.47 C ATOM 252 O ALA A 24 -1.346 -3.963 -0.102 1.00 0.34 O ATOM 253 CB ALA A 24 0.709 -6.054 1.335 1.00 0.84 C ATOM 0 H ALA A 24 0.123 -3.282 1.605 1.00 0.52 H new ATOM 0 HA ALA A 24 1.657 -4.965 -0.238 1.00 0.64 H new ATOM 0 HB1 ALA A 24 0.570 -6.955 0.737 1.00 0.84 H new ATOM 0 HB2 ALA A 24 1.628 -6.142 1.915 1.00 0.84 H new ATOM 0 HB3 ALA A 24 -0.137 -5.933 2.011 1.00 0.84 H new ATOM 259 N ARG A 25 -0.568 -5.605 -1.415 1.00 0.55 N ATOM 260 CA ARG A 25 -1.799 -5.734 -2.154 1.00 0.43 C ATOM 261 C ARG A 25 -2.507 -7.013 -1.820 1.00 0.53 C ATOM 262 O ARG A 25 -1.897 -8.065 -1.621 1.00 0.70 O ATOM 263 CB ARG A 25 -1.603 -5.673 -3.660 1.00 0.47 C ATOM 264 CG ARG A 25 -0.471 -6.535 -4.187 1.00 1.25 C ATOM 265 CD ARG A 25 -0.783 -7.025 -5.584 1.00 1.32 C ATOM 266 NE ARG A 25 0.416 -7.443 -6.308 1.00 1.83 N ATOM 267 CZ ARG A 25 0.600 -8.666 -6.802 1.00 2.11 C ATOM 268 NH1 ARG A 25 -0.309 -9.610 -6.605 1.00 2.05 N ATOM 269 NH2 ARG A 25 1.698 -8.945 -7.489 1.00 2.82 N ATOM 0 H ARG A 25 0.191 -6.200 -1.746 1.00 0.55 H new ATOM 0 HA ARG A 25 -2.403 -4.879 -1.852 1.00 0.43 H new ATOM 0 HB2 ARG A 25 -2.530 -5.977 -4.146 1.00 0.47 H new ATOM 0 HB3 ARG A 25 -1.417 -4.638 -3.947 1.00 0.47 H new ATOM 0 HG2 ARG A 25 0.456 -5.962 -4.195 1.00 1.25 H new ATOM 0 HG3 ARG A 25 -0.315 -7.386 -3.524 1.00 1.25 H new ATOM 0 HD2 ARG A 25 -1.479 -7.862 -5.526 1.00 1.32 H new ATOM 0 HD3 ARG A 25 -1.283 -6.233 -6.141 1.00 1.32 H new ATOM 0 HE ARG A 25 1.157 -6.756 -6.443 1.00 1.83 H new ATOM 0 HH11 ARG A 25 -1.154 -9.401 -6.073 1.00 2.05 H new ATOM 0 HH12 ARG A 25 -0.164 -10.545 -6.985 1.00 2.05 H new ATOM 0 HH21 ARG A 25 2.403 -8.223 -7.640 1.00 2.82 H new ATOM 0 HH22 ARG A 25 1.839 -9.882 -7.867 1.00 2.82 H new ATOM 283 N ASP A 26 -3.802 -6.886 -1.750 1.00 0.53 N ATOM 284 CA ASP A 26 -4.684 -8.025 -1.603 1.00 0.71 C ATOM 285 C ASP A 26 -4.652 -8.787 -2.928 1.00 0.69 C ATOM 286 O ASP A 26 -4.240 -8.205 -3.932 1.00 0.61 O ATOM 287 CB ASP A 26 -6.095 -7.518 -1.275 1.00 0.85 C ATOM 288 CG ASP A 26 -6.995 -8.570 -0.660 1.00 1.23 C ATOM 289 OD1 ASP A 26 -6.793 -8.914 0.521 1.00 1.52 O ATOM 290 OD2 ASP A 26 -7.906 -9.062 -1.359 1.00 2.02 O ATOM 0 H ASP A 26 -4.284 -5.988 -1.793 1.00 0.53 H new ATOM 0 HA ASP A 26 -4.374 -8.688 -0.795 1.00 0.71 H new ATOM 0 HB2 ASP A 26 -6.017 -6.674 -0.590 1.00 0.85 H new ATOM 0 HB3 ASP A 26 -6.559 -7.146 -2.188 1.00 0.85 H new ATOM 295 N PRO A 27 -5.035 -10.079 -2.978 1.00 0.85 N ATOM 296 CA PRO A 27 -5.052 -10.859 -4.232 1.00 0.94 C ATOM 297 C PRO A 27 -5.713 -10.138 -5.423 1.00 0.88 C ATOM 298 O PRO A 27 -5.522 -10.536 -6.576 1.00 0.96 O ATOM 299 CB PRO A 27 -5.861 -12.092 -3.849 1.00 1.17 C ATOM 300 CG PRO A 27 -5.572 -12.293 -2.405 1.00 1.32 C ATOM 301 CD PRO A 27 -5.401 -10.918 -1.816 1.00 1.03 C ATOM 0 HA PRO A 27 -4.039 -11.058 -4.582 1.00 0.94 H new ATOM 0 HB2 PRO A 27 -6.926 -11.938 -4.023 1.00 1.17 H new ATOM 0 HB3 PRO A 27 -5.564 -12.960 -4.438 1.00 1.17 H new ATOM 0 HG2 PRO A 27 -6.386 -12.828 -1.916 1.00 1.32 H new ATOM 0 HG3 PRO A 27 -4.671 -12.890 -2.268 1.00 1.32 H new ATOM 0 HD2 PRO A 27 -6.319 -10.568 -1.343 1.00 1.03 H new ATOM 0 HD3 PRO A 27 -4.624 -10.904 -1.052 1.00 1.03 H new ATOM 309 N GLU A 28 -6.459 -9.070 -5.154 1.00 0.80 N ATOM 310 CA GLU A 28 -7.124 -8.314 -6.201 1.00 0.83 C ATOM 311 C GLU A 28 -6.153 -7.347 -6.884 1.00 0.68 C ATOM 312 O GLU A 28 -6.475 -6.762 -7.916 1.00 0.75 O ATOM 313 CB GLU A 28 -8.306 -7.547 -5.613 1.00 0.95 C ATOM 314 CG GLU A 28 -7.979 -6.850 -4.304 1.00 0.92 C ATOM 315 CD GLU A 28 -9.094 -5.940 -3.830 1.00 1.13 C ATOM 316 OE1 GLU A 28 -9.525 -5.061 -4.605 1.00 1.32 O ATOM 317 OE2 GLU A 28 -9.550 -6.103 -2.681 1.00 1.39 O ATOM 0 H GLU A 28 -6.616 -8.710 -4.213 1.00 0.80 H new ATOM 0 HA GLU A 28 -7.487 -9.014 -6.954 1.00 0.83 H new ATOM 0 HB2 GLU A 28 -8.645 -6.806 -6.336 1.00 0.95 H new ATOM 0 HB3 GLU A 28 -9.134 -8.237 -5.452 1.00 0.95 H new ATOM 0 HG2 GLU A 28 -7.778 -7.600 -3.539 1.00 0.92 H new ATOM 0 HG3 GLU A 28 -7.067 -6.266 -4.426 1.00 0.92 H new ATOM 324 N GLY A 29 -4.965 -7.180 -6.302 1.00 0.56 N ATOM 325 CA GLY A 29 -3.975 -6.290 -6.879 1.00 0.58 C ATOM 326 C GLY A 29 -4.128 -4.873 -6.385 1.00 0.52 C ATOM 327 O GLY A 29 -3.525 -3.946 -6.926 1.00 0.67 O ATOM 0 H GLY A 29 -4.674 -7.646 -5.443 1.00 0.56 H new ATOM 0 HA2 GLY A 29 -2.976 -6.653 -6.635 1.00 0.58 H new ATOM 0 HA3 GLY A 29 -4.063 -6.306 -7.965 1.00 0.58 H new ATOM 331 N LYS A 30 -4.932 -4.701 -5.356 1.00 0.43 N ATOM 332 CA LYS A 30 -5.156 -3.384 -4.798 1.00 0.50 C ATOM 333 C LYS A 30 -4.417 -3.261 -3.493 1.00 0.41 C ATOM 334 O LYS A 30 -4.400 -4.185 -2.681 1.00 0.38 O ATOM 335 CB LYS A 30 -6.647 -3.094 -4.618 1.00 0.66 C ATOM 336 CG LYS A 30 -6.924 -1.698 -4.085 1.00 1.36 C ATOM 337 CD LYS A 30 -8.348 -1.259 -4.372 1.00 1.78 C ATOM 338 CE LYS A 30 -8.602 0.157 -3.879 1.00 2.43 C ATOM 339 NZ LYS A 30 -9.849 0.724 -4.452 1.00 3.08 N ATOM 0 H LYS A 30 -5.439 -5.454 -4.891 1.00 0.43 H new ATOM 0 HA LYS A 30 -4.773 -2.640 -5.497 1.00 0.50 H new ATOM 0 HB2 LYS A 30 -7.153 -3.218 -5.575 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -7.074 -3.828 -3.935 1.00 0.66 H new ATOM 0 HG2 LYS A 30 -6.747 -1.677 -3.010 1.00 1.36 H new ATOM 0 HG3 LYS A 30 -6.228 -0.991 -4.536 1.00 1.36 H new ATOM 0 HD2 LYS A 30 -8.538 -1.312 -5.444 1.00 1.78 H new ATOM 0 HD3 LYS A 30 -9.046 -1.944 -3.890 1.00 1.78 H new ATOM 0 HE2 LYS A 30 -8.669 0.157 -2.791 1.00 2.43 H new ATOM 0 HE3 LYS A 30 -7.757 0.792 -4.146 1.00 2.43 H new ATOM 0 HZ1 LYS A 30 -9.988 1.690 -4.093 1.00 3.08 H new ATOM 0 HZ2 LYS A 30 -9.775 0.748 -5.489 1.00 3.08 H new ATOM 0 HZ3 LYS A 30 -10.658 0.132 -4.176 1.00 3.08 H new ATOM 353 N ILE A 31 -3.783 -2.122 -3.327 1.00 0.47 N ATOM 354 CA ILE A 31 -2.900 -1.897 -2.214 1.00 0.42 C ATOM 355 C ILE A 31 -3.684 -1.540 -0.960 1.00 0.44 C ATOM 356 O ILE A 31 -4.767 -0.958 -1.021 1.00 0.58 O ATOM 357 CB ILE A 31 -1.873 -0.797 -2.572 1.00 0.53 C ATOM 358 CG1 ILE A 31 -0.647 -0.826 -1.640 1.00 0.51 C ATOM 359 CG2 ILE A 31 -2.524 0.577 -2.569 1.00 0.70 C ATOM 360 CD1 ILE A 31 -0.856 -0.189 -0.295 1.00 0.49 C ATOM 0 H ILE A 31 -3.868 -1.328 -3.962 1.00 0.47 H new ATOM 0 HA ILE A 31 -2.357 -2.818 -2.003 1.00 0.42 H new ATOM 0 HB ILE A 31 -1.517 -1.006 -3.581 1.00 0.53 H new ATOM 0 HG12 ILE A 31 -0.347 -1.863 -1.491 1.00 0.51 H new ATOM 0 HG13 ILE A 31 0.182 -0.323 -2.139 1.00 0.51 H new ATOM 0 HG21 ILE A 31 -1.781 1.332 -2.824 1.00 0.70 H new ATOM 0 HG22 ILE A 31 -3.330 0.599 -3.302 1.00 0.70 H new ATOM 0 HG23 ILE A 31 -2.929 0.786 -1.579 1.00 0.70 H new ATOM 0 HD11 ILE A 31 0.063 -0.259 0.288 1.00 0.49 H new ATOM 0 HD12 ILE A 31 -1.123 0.860 -0.427 1.00 0.49 H new ATOM 0 HD13 ILE A 31 -1.660 -0.705 0.231 1.00 0.49 H new ATOM 372 N TYR A 32 -3.111 -1.905 0.161 1.00 0.38 N ATOM 373 CA TYR A 32 -3.682 -1.655 1.465 1.00 0.45 C ATOM 374 C TYR A 32 -2.526 -1.410 2.410 1.00 0.39 C ATOM 375 O TYR A 32 -1.454 -1.998 2.246 1.00 0.41 O ATOM 376 CB TYR A 32 -4.535 -2.837 1.947 1.00 0.57 C ATOM 377 CG TYR A 32 -5.773 -3.075 1.107 1.00 1.23 C ATOM 378 CD1 TYR A 32 -6.910 -2.297 1.275 1.00 2.19 C ATOM 379 CD2 TYR A 32 -5.808 -4.087 0.155 1.00 1.26 C ATOM 380 CE1 TYR A 32 -8.045 -2.519 0.520 1.00 3.16 C ATOM 381 CE2 TYR A 32 -6.942 -4.315 -0.604 1.00 2.20 C ATOM 382 CZ TYR A 32 -8.039 -3.497 -0.452 1.00 3.15 C ATOM 383 OH TYR A 32 -9.193 -3.751 -1.165 1.00 4.14 O ATOM 0 H TYR A 32 -2.217 -2.394 0.195 1.00 0.38 H new ATOM 0 HA TYR A 32 -4.348 -0.793 1.425 1.00 0.45 H new ATOM 0 HB2 TYR A 32 -3.925 -3.740 1.943 1.00 0.57 H new ATOM 0 HB3 TYR A 32 -4.836 -2.660 2.980 1.00 0.57 H new ATOM 0 HD1 TYR A 32 -6.907 -1.504 2.009 1.00 2.19 H new ATOM 0 HD2 TYR A 32 -4.936 -4.706 0.005 1.00 1.26 H new ATOM 0 HE1 TYR A 32 -8.933 -1.929 0.690 1.00 3.16 H new ATOM 0 HE2 TYR A 32 -6.967 -5.130 -1.312 1.00 2.20 H new ATOM 0 HH TYR A 32 -9.126 -4.630 -1.594 1.00 4.14 H new ATOM 393 N TYR A 33 -2.720 -0.570 3.398 1.00 0.39 N ATOM 394 CA TYR A 33 -1.617 -0.117 4.187 1.00 0.35 C ATOM 395 C TYR A 33 -1.755 -0.659 5.581 1.00 0.35 C ATOM 396 O TYR A 33 -2.846 -0.901 6.077 1.00 0.52 O ATOM 397 CB TYR A 33 -1.579 1.410 4.234 1.00 0.46 C ATOM 398 CG TYR A 33 -0.191 2.031 4.245 1.00 1.36 C ATOM 399 CD1 TYR A 33 0.763 1.632 5.175 1.00 2.20 C ATOM 400 CD2 TYR A 33 0.168 3.000 3.323 1.00 1.95 C ATOM 401 CE1 TYR A 33 2.032 2.190 5.183 1.00 3.32 C ATOM 402 CE2 TYR A 33 1.429 3.563 3.323 1.00 3.01 C ATOM 403 CZ TYR A 33 2.348 3.178 4.280 1.00 3.65 C ATOM 404 OH TYR A 33 3.614 3.721 4.251 1.00 4.80 O ATOM 0 H TYR A 33 -3.628 -0.192 3.668 1.00 0.39 H new ATOM 0 HA TYR A 33 -0.690 -0.472 3.737 1.00 0.35 H new ATOM 0 HB2 TYR A 33 -2.124 1.796 3.372 1.00 0.46 H new ATOM 0 HB3 TYR A 33 -2.113 1.742 5.124 1.00 0.46 H new ATOM 0 HD1 TYR A 33 0.511 0.875 5.903 1.00 2.20 H new ATOM 0 HD2 TYR A 33 -0.554 3.323 2.588 1.00 1.95 H new ATOM 0 HE1 TYR A 33 2.769 1.850 5.895 1.00 3.32 H new ATOM 0 HE2 TYR A 33 1.695 4.300 2.579 1.00 3.01 H new ATOM 0 HH TYR A 33 3.661 4.405 3.551 1.00 4.80 H new ATOM 414 N TYR A 34 -0.640 -0.859 6.176 1.00 0.31 N ATOM 415 CA TYR A 34 -0.552 -1.303 7.540 1.00 0.39 C ATOM 416 C TYR A 34 0.346 -0.343 8.292 1.00 0.28 C ATOM 417 O TYR A 34 1.351 0.093 7.756 1.00 0.42 O ATOM 418 CB TYR A 34 0.050 -2.711 7.591 1.00 0.68 C ATOM 419 CG TYR A 34 -0.714 -3.768 6.818 1.00 0.95 C ATOM 420 CD1 TYR A 34 -0.589 -3.865 5.439 1.00 1.05 C ATOM 421 CD2 TYR A 34 -1.575 -4.651 7.462 1.00 1.52 C ATOM 422 CE1 TYR A 34 -1.291 -4.815 4.722 1.00 1.42 C ATOM 423 CE2 TYR A 34 -2.282 -5.602 6.753 1.00 1.98 C ATOM 424 CZ TYR A 34 -2.094 -5.732 5.413 1.00 1.86 C ATOM 425 OH TYR A 34 -2.841 -6.625 4.677 1.00 2.36 O ATOM 0 H TYR A 34 0.266 -0.719 5.729 1.00 0.31 H new ATOM 0 HA TYR A 34 -1.544 -1.329 7.990 1.00 0.39 H new ATOM 0 HB2 TYR A 34 1.069 -2.667 7.206 1.00 0.68 H new ATOM 0 HB3 TYR A 34 0.116 -3.023 8.633 1.00 0.68 H new ATOM 0 HD1 TYR A 34 0.069 -3.186 4.917 1.00 1.05 H new ATOM 0 HD2 TYR A 34 -1.692 -4.592 8.534 1.00 1.52 H new ATOM 0 HE1 TYR A 34 -1.222 -4.850 3.645 1.00 1.42 H new ATOM 0 HE2 TYR A 34 -2.985 -6.243 7.264 1.00 1.98 H new ATOM 0 HH TYR A 34 -3.350 -7.203 5.283 1.00 2.36 H new ATOM 435 N HIS A 35 -0.011 0.023 9.506 1.00 0.29 N ATOM 436 CA HIS A 35 0.907 0.807 10.323 1.00 0.36 C ATOM 437 C HIS A 35 1.102 0.157 11.684 1.00 0.37 C ATOM 438 O HIS A 35 0.146 -0.073 12.419 1.00 0.38 O ATOM 439 CB HIS A 35 0.444 2.261 10.492 1.00 0.56 C ATOM 440 CG HIS A 35 0.673 3.138 9.291 1.00 0.85 C ATOM 441 ND1 HIS A 35 -0.319 3.905 8.723 1.00 1.43 N ATOM 442 CD2 HIS A 35 1.798 3.401 8.582 1.00 1.51 C ATOM 443 CE1 HIS A 35 0.179 4.597 7.717 1.00 1.86 C ATOM 444 NE2 HIS A 35 1.463 4.312 7.609 1.00 1.93 N ATOM 0 H HIS A 35 -0.905 -0.200 9.945 1.00 0.29 H new ATOM 0 HA HIS A 35 1.860 0.829 9.795 1.00 0.36 H new ATOM 0 HB2 HIS A 35 -0.620 2.264 10.729 1.00 0.56 H new ATOM 0 HB3 HIS A 35 0.962 2.696 11.347 1.00 0.56 H new ATOM 0 HD1 HIS A 35 -1.290 3.934 9.033 1.00 1.43 H new ATOM 0 HD2 HIS A 35 2.776 2.974 8.750 1.00 1.51 H new ATOM 0 HE1 HIS A 35 -0.371 5.281 7.088 1.00 1.86 H new ATOM 453 N VAL A 36 2.361 -0.151 11.990 1.00 0.45 N ATOM 454 CA VAL A 36 2.753 -0.840 13.228 1.00 0.57 C ATOM 455 C VAL A 36 2.214 -0.160 14.495 1.00 0.68 C ATOM 456 O VAL A 36 1.981 -0.820 15.504 1.00 0.77 O ATOM 457 CB VAL A 36 4.301 -0.963 13.303 1.00 0.71 C ATOM 458 CG1 VAL A 36 4.784 -1.247 14.718 1.00 1.02 C ATOM 459 CG2 VAL A 36 4.792 -2.061 12.373 1.00 0.66 C ATOM 0 H VAL A 36 3.149 0.071 11.382 1.00 0.45 H new ATOM 0 HA VAL A 36 2.303 -1.832 13.191 1.00 0.57 H new ATOM 0 HB VAL A 36 4.712 -0.003 12.991 1.00 0.71 H new ATOM 0 HG11 VAL A 36 5.871 -1.325 14.723 1.00 1.02 H new ATOM 0 HG12 VAL A 36 4.476 -0.436 15.377 1.00 1.02 H new ATOM 0 HG13 VAL A 36 4.352 -2.184 15.069 1.00 1.02 H new ATOM 0 HG21 VAL A 36 5.878 -2.134 12.438 1.00 0.66 H new ATOM 0 HG22 VAL A 36 4.346 -3.012 12.665 1.00 0.66 H new ATOM 0 HG23 VAL A 36 4.504 -1.825 11.348 1.00 0.66 H new ATOM 469 N ILE A 37 1.958 1.138 14.407 1.00 0.71 N ATOM 470 CA ILE A 37 1.613 1.949 15.578 1.00 0.86 C ATOM 471 C ILE A 37 0.427 1.389 16.365 1.00 0.81 C ATOM 472 O ILE A 37 0.516 1.169 17.572 1.00 0.96 O ATOM 473 CB ILE A 37 1.256 3.387 15.138 1.00 0.95 C ATOM 474 CG1 ILE A 37 0.353 3.371 13.886 1.00 0.85 C ATOM 475 CG2 ILE A 37 2.522 4.184 14.873 1.00 1.15 C ATOM 476 CD1 ILE A 37 -0.180 4.736 13.500 1.00 1.13 C ATOM 0 H ILE A 37 1.982 1.660 13.531 1.00 0.71 H new ATOM 0 HA ILE A 37 2.490 1.937 16.225 1.00 0.86 H new ATOM 0 HB ILE A 37 0.703 3.867 15.946 1.00 0.95 H new ATOM 0 HG12 ILE A 37 0.917 2.961 13.048 1.00 0.85 H new ATOM 0 HG13 ILE A 37 -0.487 2.700 14.064 1.00 0.85 H new ATOM 0 HG21 ILE A 37 2.257 5.195 14.564 1.00 1.15 H new ATOM 0 HG22 ILE A 37 3.121 4.228 15.782 1.00 1.15 H new ATOM 0 HG23 ILE A 37 3.097 3.702 14.082 1.00 1.15 H new ATOM 0 HD11 ILE A 37 -0.806 4.645 12.612 1.00 1.13 H new ATOM 0 HD12 ILE A 37 -0.772 5.141 14.321 1.00 1.13 H new ATOM 0 HD13 ILE A 37 0.654 5.406 13.289 1.00 1.13 H new ATOM 488 N THR A 38 -0.664 1.153 15.671 1.00 0.66 N ATOM 489 CA THR A 38 -1.869 0.624 16.262 1.00 0.68 C ATOM 490 C THR A 38 -2.129 -0.751 15.696 1.00 0.66 C ATOM 491 O THR A 38 -3.149 -1.382 15.980 1.00 0.76 O ATOM 492 CB THR A 38 -3.067 1.550 15.992 1.00 0.72 C ATOM 493 OG1 THR A 38 -3.000 2.034 14.645 1.00 1.11 O ATOM 494 CG2 THR A 38 -3.079 2.722 16.960 1.00 1.09 C ATOM 0 H THR A 38 -0.738 1.326 14.668 1.00 0.66 H new ATOM 0 HA THR A 38 -1.739 0.559 17.342 1.00 0.68 H new ATOM 0 HB THR A 38 -3.985 0.981 16.135 1.00 0.72 H new ATOM 0 HG1 THR A 38 -3.764 2.623 14.471 1.00 1.11 H new ATOM 0 HG21 THR A 38 -3.936 3.361 16.747 1.00 1.09 H new ATOM 0 HG22 THR A 38 -3.149 2.349 17.982 1.00 1.09 H new ATOM 0 HG23 THR A 38 -2.160 3.297 16.846 1.00 1.09 H new ATOM 502 N ARG A 39 -1.170 -1.195 14.875 1.00 0.61 N ATOM 503 CA ARG A 39 -1.301 -2.424 14.106 1.00 0.71 C ATOM 504 C ARG A 39 -2.488 -2.285 13.167 1.00 0.71 C ATOM 505 O ARG A 39 -3.262 -3.216 12.953 1.00 0.92 O ATOM 506 CB ARG A 39 -1.448 -3.606 15.053 1.00 0.96 C ATOM 507 CG ARG A 39 -0.430 -3.549 16.177 1.00 1.07 C ATOM 508 CD ARG A 39 -0.795 -4.480 17.317 1.00 1.47 C ATOM 509 NE ARG A 39 -2.125 -4.205 17.853 1.00 2.18 N ATOM 510 CZ ARG A 39 -2.704 -4.926 18.817 1.00 2.79 C ATOM 511 NH1 ARG A 39 -2.069 -5.955 19.361 1.00 2.77 N ATOM 512 NH2 ARG A 39 -3.920 -4.617 19.233 1.00 3.79 N ATOM 0 H ARG A 39 -0.285 -0.709 14.730 1.00 0.61 H new ATOM 0 HA ARG A 39 -0.411 -2.604 13.504 1.00 0.71 H new ATOM 0 HB2 ARG A 39 -2.454 -3.615 15.472 1.00 0.96 H new ATOM 0 HB3 ARG A 39 -1.326 -4.536 14.497 1.00 0.96 H new ATOM 0 HG2 ARG A 39 0.553 -3.816 15.790 1.00 1.07 H new ATOM 0 HG3 ARG A 39 -0.359 -2.528 16.551 1.00 1.07 H new ATOM 0 HD2 ARG A 39 -0.753 -5.512 16.968 1.00 1.47 H new ATOM 0 HD3 ARG A 39 -0.057 -4.382 18.113 1.00 1.47 H new ATOM 0 HE ARG A 39 -2.643 -3.415 17.468 1.00 2.18 H new ATOM 0 HH11 ARG A 39 -1.131 -6.201 19.044 1.00 2.77 H new ATOM 0 HH12 ARG A 39 -2.518 -6.500 20.097 1.00 2.77 H new ATOM 0 HH21 ARG A 39 -4.416 -3.828 18.818 1.00 3.79 H new ATOM 0 HH22 ARG A 39 -4.362 -5.167 19.969 1.00 3.79 H new ATOM 526 N GLN A 40 -2.607 -1.085 12.612 1.00 0.58 N ATOM 527 CA GLN A 40 -3.744 -0.715 11.805 1.00 0.73 C ATOM 528 C GLN A 40 -3.587 -1.070 10.368 1.00 0.81 C ATOM 529 O GLN A 40 -2.489 -1.226 9.835 1.00 0.69 O ATOM 530 CB GLN A 40 -4.041 0.769 11.916 1.00 0.75 C ATOM 531 CG GLN A 40 -2.850 1.621 11.594 1.00 0.66 C ATOM 532 CD GLN A 40 -3.063 2.453 10.352 1.00 0.83 C ATOM 533 OE1 GLN A 40 -2.483 3.523 10.191 1.00 0.96 O ATOM 534 NE2 GLN A 40 -3.919 1.970 9.481 1.00 0.92 N ATOM 0 H GLN A 40 -1.912 -0.346 12.714 1.00 0.58 H new ATOM 0 HA GLN A 40 -4.578 -1.292 12.203 1.00 0.73 H new ATOM 0 HB2 GLN A 40 -4.858 1.024 11.241 1.00 0.75 H new ATOM 0 HB3 GLN A 40 -4.381 0.993 12.927 1.00 0.75 H new ATOM 0 HG2 GLN A 40 -2.637 2.278 12.437 1.00 0.66 H new ATOM 0 HG3 GLN A 40 -1.976 0.984 11.457 1.00 0.66 H new ATOM 0 HE21 GLN A 40 -4.377 1.076 9.658 1.00 0.92 H new ATOM 0 HE22 GLN A 40 -4.126 2.489 8.628 1.00 0.92 H new ATOM 543 N THR A 41 -4.735 -1.200 9.775 1.00 1.04 N ATOM 544 CA THR A 41 -4.875 -1.407 8.359 1.00 1.19 C ATOM 545 C THR A 41 -6.069 -0.604 7.867 1.00 1.50 C ATOM 546 O THR A 41 -7.067 -0.498 8.574 1.00 1.70 O ATOM 547 CB THR A 41 -5.084 -2.883 8.028 1.00 1.56 C ATOM 548 OG1 THR A 41 -4.280 -3.707 8.886 1.00 1.60 O ATOM 549 CG2 THR A 41 -4.683 -3.102 6.601 1.00 1.56 C ATOM 0 H THR A 41 -5.625 -1.165 10.272 1.00 1.04 H new ATOM 0 HA THR A 41 -3.960 -1.080 7.866 1.00 1.19 H new ATOM 0 HB THR A 41 -6.130 -3.150 8.178 1.00 1.56 H new ATOM 0 HG1 THR A 41 -3.472 -3.987 8.407 1.00 1.60 H new ATOM 0 HG21 THR A 41 -4.824 -4.151 6.340 1.00 1.56 H new ATOM 0 HG22 THR A 41 -5.299 -2.481 5.951 1.00 1.56 H new ATOM 0 HG23 THR A 41 -3.634 -2.834 6.472 1.00 1.56 H new ATOM 557 N GLN A 42 -5.991 -0.043 6.672 1.00 1.61 N ATOM 558 CA GLN A 42 -7.026 0.871 6.240 1.00 2.03 C ATOM 559 C GLN A 42 -7.300 0.777 4.768 1.00 2.31 C ATOM 560 O GLN A 42 -6.569 0.143 4.005 1.00 2.17 O ATOM 561 CB GLN A 42 -6.653 2.314 6.590 1.00 1.99 C ATOM 562 CG GLN A 42 -5.633 2.961 5.681 1.00 1.87 C ATOM 563 CD GLN A 42 -4.255 2.658 6.181 1.00 1.29 C ATOM 564 OE1 GLN A 42 -3.595 3.468 6.830 1.00 1.50 O ATOM 565 NE2 GLN A 42 -3.883 1.433 5.971 1.00 0.99 N ATOM 0 H GLN A 42 -5.240 -0.201 6.000 1.00 1.61 H new ATOM 0 HA GLN A 42 -7.933 0.581 6.770 1.00 2.03 H new ATOM 0 HB2 GLN A 42 -7.560 2.918 6.578 1.00 1.99 H new ATOM 0 HB3 GLN A 42 -6.270 2.335 7.610 1.00 1.99 H new ATOM 0 HG2 GLN A 42 -5.751 2.591 4.663 1.00 1.87 H new ATOM 0 HG3 GLN A 42 -5.791 4.039 5.649 1.00 1.87 H new ATOM 0 HE21 GLN A 42 -4.474 0.807 5.424 1.00 0.99 H new ATOM 0 HE22 GLN A 42 -2.999 1.096 6.353 1.00 0.99 H new ATOM 574 N TRP A 43 -8.354 1.465 4.417 1.00 2.83 N ATOM 575 CA TRP A 43 -8.813 1.579 3.050 1.00 3.22 C ATOM 576 C TRP A 43 -8.469 2.959 2.541 1.00 3.14 C ATOM 577 O TRP A 43 -8.577 3.265 1.352 1.00 3.36 O ATOM 578 CB TRP A 43 -10.316 1.386 3.011 1.00 3.86 C ATOM 579 CG TRP A 43 -10.736 0.107 2.362 1.00 4.23 C ATOM 580 CD1 TRP A 43 -10.744 -1.133 2.930 1.00 4.68 C ATOM 581 CD2 TRP A 43 -11.207 -0.061 1.024 1.00 4.55 C ATOM 582 NE1 TRP A 43 -11.193 -2.063 2.028 1.00 5.03 N ATOM 583 CE2 TRP A 43 -11.484 -1.429 0.849 1.00 4.98 C ATOM 584 CE3 TRP A 43 -11.423 0.813 -0.043 1.00 4.89 C ATOM 585 CZ2 TRP A 43 -11.965 -1.942 -0.350 1.00 5.55 C ATOM 586 CZ3 TRP A 43 -11.901 0.304 -1.233 1.00 5.64 C ATOM 587 CH2 TRP A 43 -12.168 -1.062 -1.378 1.00 5.89 C ATOM 0 H TRP A 43 -8.933 1.974 5.085 1.00 2.83 H new ATOM 0 HA TRP A 43 -8.336 0.822 2.427 1.00 3.22 H new ATOM 0 HB2 TRP A 43 -10.704 1.412 4.029 1.00 3.86 H new ATOM 0 HB3 TRP A 43 -10.768 2.221 2.476 1.00 3.86 H new ATOM 0 HD1 TRP A 43 -10.441 -1.351 3.943 1.00 4.68 H new ATOM 0 HE1 TRP A 43 -11.294 -3.062 2.206 1.00 5.03 H new ATOM 0 HE3 TRP A 43 -11.220 1.869 0.061 1.00 4.89 H new ATOM 0 HZ2 TRP A 43 -12.171 -2.996 -0.466 1.00 5.55 H new ATOM 0 HZ3 TRP A 43 -12.072 0.970 -2.066 1.00 5.64 H new ATOM 0 HH2 TRP A 43 -12.542 -1.430 -2.322 1.00 5.89 H new ATOM 598 N ASP A 44 -8.075 3.787 3.487 1.00 2.95 N ATOM 599 CA ASP A 44 -7.698 5.169 3.220 1.00 3.01 C ATOM 600 C ASP A 44 -6.430 5.210 2.366 1.00 2.38 C ATOM 601 O ASP A 44 -5.494 4.450 2.620 1.00 1.93 O ATOM 602 CB ASP A 44 -7.487 5.910 4.543 1.00 3.23 C ATOM 603 CG ASP A 44 -7.253 7.394 4.351 1.00 3.54 C ATOM 604 OD1 ASP A 44 -8.236 8.134 4.160 1.00 3.97 O ATOM 605 OD2 ASP A 44 -6.078 7.826 4.383 1.00 3.59 O ATOM 0 H ASP A 44 -8.005 3.523 4.470 1.00 2.95 H new ATOM 0 HA ASP A 44 -8.498 5.663 2.668 1.00 3.01 H new ATOM 0 HB2 ASP A 44 -8.359 5.763 5.180 1.00 3.23 H new ATOM 0 HB3 ASP A 44 -6.634 5.477 5.066 1.00 3.23 H new ATOM 610 N PRO A 45 -6.418 6.095 1.335 1.00 2.70 N ATOM 611 CA PRO A 45 -5.351 6.228 0.335 1.00 2.44 C ATOM 612 C PRO A 45 -3.970 5.782 0.808 1.00 1.68 C ATOM 613 O PRO A 45 -3.289 6.507 1.536 1.00 2.18 O ATOM 614 CB PRO A 45 -5.358 7.727 0.067 1.00 3.51 C ATOM 615 CG PRO A 45 -6.783 8.149 0.247 1.00 4.20 C ATOM 616 CD PRO A 45 -7.476 7.077 1.061 1.00 3.68 C ATOM 0 HA PRO A 45 -5.535 5.590 -0.529 1.00 2.44 H new ATOM 0 HB2 PRO A 45 -4.700 8.254 0.758 1.00 3.51 H new ATOM 0 HB3 PRO A 45 -5.005 7.949 -0.940 1.00 3.51 H new ATOM 0 HG2 PRO A 45 -6.836 9.111 0.756 1.00 4.20 H new ATOM 0 HG3 PRO A 45 -7.271 8.272 -0.720 1.00 4.20 H new ATOM 0 HD2 PRO A 45 -7.892 7.483 1.983 1.00 3.68 H new ATOM 0 HD3 PRO A 45 -8.302 6.629 0.509 1.00 3.68 H new ATOM 624 N PRO A 46 -3.558 4.567 0.408 1.00 1.32 N ATOM 625 CA PRO A 46 -2.250 4.007 0.719 1.00 1.46 C ATOM 626 C PRO A 46 -1.197 4.389 -0.305 1.00 1.11 C ATOM 627 O PRO A 46 -1.177 5.506 -0.821 1.00 1.33 O ATOM 628 CB PRO A 46 -2.474 2.497 0.629 1.00 2.51 C ATOM 629 CG PRO A 46 -3.907 2.309 0.237 1.00 2.77 C ATOM 630 CD PRO A 46 -4.350 3.612 -0.360 1.00 2.16 C ATOM 0 HA PRO A 46 -1.892 4.365 1.684 1.00 1.46 H new ATOM 0 HB2 PRO A 46 -1.807 2.048 -0.107 1.00 2.51 H new ATOM 0 HB3 PRO A 46 -2.265 2.015 1.584 1.00 2.51 H new ATOM 0 HG2 PRO A 46 -4.011 1.496 -0.481 1.00 2.77 H new ATOM 0 HG3 PRO A 46 -4.517 2.050 1.102 1.00 2.77 H new ATOM 0 HD2 PRO A 46 -4.138 3.667 -1.428 1.00 2.16 H new ATOM 0 HD3 PRO A 46 -5.421 3.776 -0.239 1.00 2.16 H new ATOM 638 N THR A 47 -0.334 3.432 -0.611 1.00 0.89 N ATOM 639 CA THR A 47 0.746 3.623 -1.530 1.00 1.13 C ATOM 640 C THR A 47 1.203 2.266 -1.994 1.00 1.14 C ATOM 641 O THR A 47 1.555 1.406 -1.193 1.00 1.87 O ATOM 642 CB THR A 47 1.922 4.381 -0.883 1.00 1.77 C ATOM 643 OG1 THR A 47 1.476 5.615 -0.302 1.00 2.46 O ATOM 644 CG2 THR A 47 2.961 4.661 -1.931 1.00 2.43 C ATOM 0 H THR A 47 -0.376 2.493 -0.215 1.00 0.89 H new ATOM 0 HA THR A 47 0.399 4.227 -2.368 1.00 1.13 H new ATOM 0 HB THR A 47 2.347 3.764 -0.091 1.00 1.77 H new ATOM 0 HG1 THR A 47 2.155 6.307 -0.442 1.00 2.46 H new ATOM 0 HG21 THR A 47 3.796 5.197 -1.481 1.00 2.43 H new ATOM 0 HG22 THR A 47 3.317 3.720 -2.351 1.00 2.43 H new ATOM 0 HG23 THR A 47 2.524 5.269 -2.723 1.00 2.43 H new ATOM 652 N TRP A 48 1.120 2.090 -3.292 1.00 1.17 N ATOM 653 CA TRP A 48 1.484 0.863 -3.974 1.00 1.56 C ATOM 654 C TRP A 48 2.851 0.339 -3.548 1.00 1.48 C ATOM 655 O TRP A 48 3.129 -0.859 -3.595 1.00 2.04 O ATOM 656 CB TRP A 48 1.465 1.173 -5.449 1.00 2.04 C ATOM 657 CG TRP A 48 1.843 0.015 -6.321 1.00 2.58 C ATOM 658 CD1 TRP A 48 2.958 -0.098 -7.098 1.00 3.01 C ATOM 659 CD2 TRP A 48 1.106 -1.200 -6.492 1.00 3.21 C ATOM 660 NE1 TRP A 48 2.952 -1.305 -7.752 1.00 3.46 N ATOM 661 CE2 TRP A 48 1.831 -2.002 -7.391 1.00 3.56 C ATOM 662 CE3 TRP A 48 -0.097 -1.689 -5.971 1.00 3.92 C ATOM 663 CZ2 TRP A 48 1.393 -3.263 -7.781 1.00 4.28 C ATOM 664 CZ3 TRP A 48 -0.528 -2.942 -6.357 1.00 4.82 C ATOM 665 CH2 TRP A 48 0.215 -3.717 -7.254 1.00 4.88 C ATOM 0 H TRP A 48 0.787 2.817 -3.925 1.00 1.17 H new ATOM 0 HA TRP A 48 0.778 0.073 -3.719 1.00 1.56 H new ATOM 0 HB2 TRP A 48 0.467 1.512 -5.726 1.00 2.04 H new ATOM 0 HB3 TRP A 48 2.148 2.000 -5.645 1.00 2.04 H new ATOM 0 HD1 TRP A 48 3.731 0.651 -7.186 1.00 3.01 H new ATOM 0 HE1 TRP A 48 3.668 -1.630 -8.402 1.00 3.46 H new ATOM 0 HE3 TRP A 48 -0.678 -1.097 -5.279 1.00 3.92 H new ATOM 0 HZ2 TRP A 48 1.963 -3.863 -8.475 1.00 4.28 H new ATOM 0 HZ3 TRP A 48 -1.454 -3.331 -5.960 1.00 4.82 H new ATOM 0 HH2 TRP A 48 -0.149 -4.694 -7.536 1.00 4.88 H new ATOM 676 N GLU A 49 3.672 1.259 -3.128 1.00 1.05 N ATOM 677 CA GLU A 49 5.001 0.975 -2.672 1.00 1.17 C ATOM 678 C GLU A 49 5.150 1.464 -1.238 1.00 1.71 C ATOM 679 O GLU A 49 4.157 1.730 -0.572 1.00 2.32 O ATOM 680 CB GLU A 49 5.996 1.638 -3.610 1.00 1.18 C ATOM 681 CG GLU A 49 6.194 0.861 -4.902 1.00 1.62 C ATOM 682 CD GLU A 49 7.078 1.575 -5.899 1.00 2.47 C ATOM 683 OE1 GLU A 49 6.723 2.695 -6.308 1.00 3.23 O ATOM 684 OE2 GLU A 49 8.129 1.020 -6.276 1.00 2.83 O ATOM 0 H GLU A 49 3.430 2.249 -3.093 1.00 1.05 H new ATOM 0 HA GLU A 49 5.197 -0.097 -2.679 1.00 1.17 H new ATOM 0 HB2 GLU A 49 5.651 2.645 -3.846 1.00 1.18 H new ATOM 0 HB3 GLU A 49 6.955 1.740 -3.102 1.00 1.18 H new ATOM 0 HG2 GLU A 49 6.630 -0.111 -4.670 1.00 1.62 H new ATOM 0 HG3 GLU A 49 5.222 0.673 -5.358 1.00 1.62 H new ATOM 691 N SER A 50 6.367 1.609 -0.765 1.00 2.14 N ATOM 692 CA SER A 50 6.579 1.861 0.650 1.00 3.01 C ATOM 693 C SER A 50 7.991 2.361 0.925 1.00 3.65 C ATOM 694 O SER A 50 8.962 1.620 0.776 1.00 4.13 O ATOM 695 CB SER A 50 6.317 0.572 1.423 1.00 3.48 C ATOM 696 OG SER A 50 6.586 0.722 2.807 1.00 4.11 O ATOM 0 H SER A 50 7.217 1.559 -1.327 1.00 2.14 H new ATOM 0 HA SER A 50 5.890 2.641 0.974 1.00 3.01 H new ATOM 0 HB2 SER A 50 5.278 0.271 1.285 1.00 3.48 H new ATOM 0 HB3 SER A 50 6.937 -0.227 1.017 1.00 3.48 H new ATOM 0 HG SER A 50 6.405 -0.123 3.269 1.00 4.11 H new ATOM 702 N PRO A 51 8.134 3.643 1.290 1.00 3.94 N ATOM 703 CA PRO A 51 9.415 4.205 1.720 1.00 4.78 C ATOM 704 C PRO A 51 9.674 3.948 3.196 1.00 5.19 C ATOM 705 O PRO A 51 9.119 3.014 3.775 1.00 5.88 O ATOM 706 CB PRO A 51 9.195 5.685 1.491 1.00 5.00 C ATOM 707 CG PRO A 51 7.775 5.854 1.879 1.00 4.53 C ATOM 708 CD PRO A 51 7.067 4.675 1.307 1.00 3.73 C ATOM 0 HA PRO A 51 10.268 3.779 1.192 1.00 4.78 H new ATOM 0 HB2 PRO A 51 9.860 6.295 2.103 1.00 5.00 H new ATOM 0 HB3 PRO A 51 9.370 5.967 0.453 1.00 5.00 H new ATOM 0 HG2 PRO A 51 7.665 5.891 2.963 1.00 4.53 H new ATOM 0 HG3 PRO A 51 7.368 6.786 1.486 1.00 4.53 H new ATOM 0 HD2 PRO A 51 6.219 4.373 1.921 1.00 3.73 H new ATOM 0 HD3 PRO A 51 6.681 4.878 0.308 1.00 3.73 H new ATOM 716 N GLY A 52 10.520 4.770 3.800 1.00 4.95 N ATOM 717 CA GLY A 52 10.669 4.736 5.239 1.00 5.37 C ATOM 718 C GLY A 52 9.377 5.127 5.930 1.00 5.28 C ATOM 719 O GLY A 52 8.936 4.449 6.862 1.00 5.09 O ATOM 0 H GLY A 52 11.103 5.457 3.321 1.00 4.95 H new ATOM 0 HA2 GLY A 52 10.965 3.735 5.554 1.00 5.37 H new ATOM 0 HA3 GLY A 52 11.467 5.414 5.541 1.00 5.37 H new ATOM 723 N ASP A 53 8.772 6.224 5.450 1.00 5.61 N ATOM 724 CA ASP A 53 7.478 6.702 5.938 1.00 5.76 C ATOM 725 C ASP A 53 7.210 8.065 5.345 1.00 6.24 C ATOM 726 O ASP A 53 7.298 9.095 6.010 1.00 6.94 O ATOM 727 CB ASP A 53 7.415 6.775 7.469 1.00 6.35 C ATOM 728 CG ASP A 53 6.061 7.243 7.974 1.00 6.81 C ATOM 729 OD1 ASP A 53 5.046 6.602 7.641 1.00 7.03 O ATOM 730 OD2 ASP A 53 6.011 8.245 8.720 1.00 7.17 O ATOM 0 H ASP A 53 9.171 6.803 4.711 1.00 5.61 H new ATOM 0 HA ASP A 53 6.715 5.988 5.627 1.00 5.76 H new ATOM 0 HB2 ASP A 53 7.635 5.792 7.886 1.00 6.35 H new ATOM 0 HB3 ASP A 53 8.188 7.454 7.829 1.00 6.35 H new ATOM 735 N ASP A 54 6.922 8.045 4.070 1.00 5.95 N ATOM 736 CA ASP A 54 6.751 9.235 3.286 1.00 6.46 C ATOM 737 C ASP A 54 5.629 9.021 2.278 1.00 6.21 C ATOM 738 O ASP A 54 5.251 7.872 2.028 1.00 6.10 O ATOM 739 CB ASP A 54 8.082 9.513 2.597 1.00 6.67 C ATOM 740 CG ASP A 54 8.008 10.601 1.543 1.00 7.46 C ATOM 741 OD1 ASP A 54 8.083 11.793 1.911 1.00 8.20 O ATOM 742 OD2 ASP A 54 7.871 10.272 0.345 1.00 7.43 O ATOM 0 H ASP A 54 6.798 7.183 3.539 1.00 5.95 H new ATOM 0 HA ASP A 54 6.473 10.090 3.902 1.00 6.46 H new ATOM 0 HB2 ASP A 54 8.818 9.798 3.349 1.00 6.67 H new ATOM 0 HB3 ASP A 54 8.440 8.594 2.133 1.00 6.67 H new ATOM 747 N ALA A 55 5.074 10.100 1.731 1.00 6.36 N ATOM 748 CA ALA A 55 4.009 10.003 0.749 1.00 6.29 C ATOM 749 C ALA A 55 4.398 9.046 -0.373 1.00 5.69 C ATOM 750 O ALA A 55 3.662 8.107 -0.682 1.00 5.98 O ATOM 751 CB ALA A 55 3.707 11.388 0.205 1.00 6.98 C ATOM 0 H ALA A 55 5.350 11.056 1.956 1.00 6.36 H new ATOM 0 HA ALA A 55 3.112 9.604 1.223 1.00 6.29 H new ATOM 0 HB1 ALA A 55 2.908 11.323 -0.533 1.00 6.98 H new ATOM 0 HB2 ALA A 55 3.395 12.039 1.021 1.00 6.98 H new ATOM 0 HB3 ALA A 55 4.602 11.798 -0.264 1.00 6.98 H new ATOM 757 N SER A 56 5.581 9.286 -0.936 1.00 5.11 N ATOM 758 CA SER A 56 6.162 8.446 -1.972 1.00 4.68 C ATOM 759 C SER A 56 5.151 8.073 -3.060 1.00 5.01 C ATOM 760 O SER A 56 4.617 9.002 -3.704 1.00 5.17 O ATOM 761 CB SER A 56 6.793 7.213 -1.322 1.00 4.03 C ATOM 762 OG SER A 56 7.893 7.601 -0.516 1.00 4.47 O ATOM 763 OXT SER A 56 4.925 6.868 -3.298 1.00 5.51 O ATOM 0 H SER A 56 6.167 10.080 -0.680 1.00 5.11 H new ATOM 0 HA SER A 56 6.939 9.013 -2.484 1.00 4.68 H new ATOM 0 HB2 SER A 56 6.052 6.692 -0.715 1.00 4.03 H new ATOM 0 HB3 SER A 56 7.123 6.515 -2.091 1.00 4.03 H new ATOM 0 HG SER A 56 7.816 8.552 -0.293 1.00 4.47 H new TER 769 SER A 56