USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 523 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 18 CYS SG : rot 180:sc= 0.326 USER MOD Set 1.2: A 65 TYR OH : rot -24:sc= 0.362 USER MOD Set 2.1: A 33 ASN : amide:sc= 1.6 K(o=2.7,f=-0.92) USER MOD Set 2.2: A 34 GLN : amide:sc= 1.12 K(o=2.7,f=0.62) USER MOD Set 3.1: A 4 THR OG1 : rot 158:sc= 0.311 USER MOD Set 3.2: A 6 TYR OH : rot -172:sc= 0.991 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= 1.19 (180deg=0.746) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl -165:sc= -4.45 (180deg=-5.79!) USER MOD Single : A 15 CYS SG : rot 180:sc= -0.104 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0.694 K(o=0.69,f=-0.15) USER MOD Single : A 28 GLN : amide:sc= -0.239 X(o=-0.24,f=-0.25) USER MOD Single : A 36 GLN : amide:sc= 1.07 K(o=1.1,f=-0.22) USER MOD Single : A 41 THR OG1 : rot -150:sc= 0.0112 USER MOD Single : A 43 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.0306) USER MOD Single : A 50 ASN : amide:sc= -1.55 X(o=-1.5,f=-1.7) USER MOD Single : A 55 GLN : amide:sc= -0.0223 K(o=-0.022,f=-0.78) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 GLN : amide:sc= 1.26 K(o=1.3,f=-0.13) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 SER OG : rot 180:sc= 0.0392 USER MOD Single : A 71 GLN : amide:sc= 0.576 K(o=0.58,f=-0.59) USER MOD ----------------------------------------------------------------- ATOM 19 N THR A 4 -5.777 4.226 -12.773 1.00 0.81 N ATOM 20 CA THR A 4 -6.131 2.887 -12.334 1.00 0.71 C ATOM 21 C THR A 4 -6.060 2.832 -10.820 1.00 0.74 C ATOM 22 O THR A 4 -5.260 3.538 -10.205 1.00 0.91 O ATOM 23 CB THR A 4 -5.169 1.830 -12.860 1.00 0.67 C ATOM 24 OG1 THR A 4 -4.626 2.153 -14.105 1.00 0.83 O ATOM 25 CG2 THR A 4 -5.836 0.451 -12.983 1.00 0.85 C ATOM 0 HA THR A 4 -7.131 2.680 -12.714 1.00 0.71 H new ATOM 0 HB THR A 4 -4.369 1.797 -12.120 1.00 0.67 H new ATOM 0 HG1 THR A 4 -3.790 1.658 -14.236 1.00 0.83 H new ATOM 0 HG21 THR A 4 -5.112 -0.271 -13.362 1.00 0.85 H new ATOM 0 HG22 THR A 4 -6.190 0.130 -12.004 1.00 0.85 H new ATOM 0 HG23 THR A 4 -6.679 0.515 -13.671 1.00 0.85 H new ATOM 33 N ARG A 5 -6.831 1.895 -10.276 1.00 0.56 N ATOM 34 CA ARG A 5 -6.838 1.526 -8.880 1.00 0.48 C ATOM 35 C ARG A 5 -6.154 0.175 -8.734 1.00 0.41 C ATOM 36 O ARG A 5 -6.441 -0.747 -9.495 1.00 0.56 O ATOM 37 CB ARG A 5 -8.285 1.406 -8.412 1.00 0.57 C ATOM 38 CG ARG A 5 -8.314 1.091 -6.915 1.00 0.60 C ATOM 39 CD ARG A 5 -9.733 0.764 -6.482 1.00 0.93 C ATOM 40 NE ARG A 5 -10.532 1.994 -6.401 1.00 1.56 N ATOM 41 CZ ARG A 5 -11.840 2.032 -6.112 1.00 2.22 C ATOM 42 NH1 ARG A 5 -12.517 0.885 -5.971 1.00 2.49 N ATOM 43 NH2 ARG A 5 -12.458 3.207 -5.959 1.00 3.34 N ATOM 0 H ARG A 5 -7.495 1.353 -10.829 1.00 0.56 H new ATOM 0 HA ARG A 5 -6.317 2.276 -8.285 1.00 0.48 H new ATOM 0 HB2 ARG A 5 -8.820 2.335 -8.609 1.00 0.57 H new ATOM 0 HB3 ARG A 5 -8.794 0.620 -8.970 1.00 0.57 H new ATOM 0 HG2 ARG A 5 -7.656 0.250 -6.699 1.00 0.60 H new ATOM 0 HG3 ARG A 5 -7.939 1.943 -6.348 1.00 0.60 H new ATOM 0 HD2 ARG A 5 -10.187 0.072 -7.191 1.00 0.93 H new ATOM 0 HD3 ARG A 5 -9.720 0.265 -5.513 1.00 0.93 H new ATOM 0 HE ARG A 5 -10.059 2.880 -6.577 1.00 1.56 H new ATOM 0 HH11 ARG A 5 -12.037 -0.008 -6.084 1.00 2.49 H new ATOM 0 HH12 ARG A 5 -13.513 0.904 -5.751 1.00 2.49 H new ATOM 0 HH21 ARG A 5 -11.934 4.076 -6.062 1.00 3.34 H new ATOM 0 HH22 ARG A 5 -13.454 3.235 -5.739 1.00 3.34 H new ATOM 57 N TYR A 6 -5.293 0.051 -7.728 1.00 0.36 N ATOM 58 CA TYR A 6 -4.663 -1.194 -7.337 1.00 0.36 C ATOM 59 C TYR A 6 -4.943 -1.547 -5.890 1.00 0.28 C ATOM 60 O TYR A 6 -4.777 -0.688 -5.029 1.00 0.33 O ATOM 61 CB TYR A 6 -3.180 -1.110 -7.638 1.00 0.44 C ATOM 62 CG TYR A 6 -2.906 -0.796 -9.093 1.00 0.59 C ATOM 63 CD1 TYR A 6 -3.489 -1.614 -10.077 1.00 2.27 C ATOM 64 CD2 TYR A 6 -2.208 0.363 -9.473 1.00 1.64 C ATOM 65 CE1 TYR A 6 -3.387 -1.277 -11.427 1.00 2.50 C ATOM 66 CE2 TYR A 6 -2.065 0.674 -10.839 1.00 1.53 C ATOM 67 CZ TYR A 6 -2.645 -0.155 -11.817 1.00 1.09 C ATOM 68 OH TYR A 6 -2.728 0.243 -13.115 1.00 1.49 O ATOM 0 H TYR A 6 -5.010 0.841 -7.149 1.00 0.36 H new ATOM 0 HA TYR A 6 -5.092 -2.010 -7.919 1.00 0.36 H new ATOM 0 HB2 TYR A 6 -2.727 -0.342 -7.011 1.00 0.44 H new ATOM 0 HB3 TYR A 6 -2.704 -2.055 -7.377 1.00 0.44 H new ATOM 0 HD1 TYR A 6 -4.019 -2.509 -9.786 1.00 2.27 H new ATOM 0 HD2 TYR A 6 -1.783 1.012 -8.721 1.00 1.64 H new ATOM 0 HE1 TYR A 6 -3.881 -1.882 -12.173 1.00 2.50 H new ATOM 0 HE2 TYR A 6 -1.509 1.551 -11.137 1.00 1.53 H new ATOM 0 HH TYR A 6 -2.069 0.949 -13.283 1.00 1.49 H new ATOM 78 N SER A 7 -5.349 -2.799 -5.637 1.00 0.30 N ATOM 79 CA SER A 7 -5.672 -3.298 -4.307 1.00 0.33 C ATOM 80 C SER A 7 -4.589 -4.273 -3.807 1.00 0.33 C ATOM 81 O SER A 7 -3.988 -4.984 -4.618 1.00 0.35 O ATOM 82 CB SER A 7 -7.062 -3.949 -4.357 1.00 0.41 C ATOM 83 OG SER A 7 -8.005 -3.094 -4.987 1.00 1.99 O ATOM 0 H SER A 7 -5.462 -3.500 -6.369 1.00 0.30 H new ATOM 0 HA SER A 7 -5.695 -2.476 -3.592 1.00 0.33 H new ATOM 0 HB2 SER A 7 -7.005 -4.894 -4.898 1.00 0.41 H new ATOM 0 HB3 SER A 7 -7.395 -4.180 -3.345 1.00 0.41 H new ATOM 0 HG SER A 7 -8.881 -3.532 -5.008 1.00 1.99 H new ATOM 89 N TRP A 8 -4.339 -4.301 -2.487 1.00 0.33 N ATOM 90 CA TRP A 8 -3.529 -5.306 -1.785 1.00 0.36 C ATOM 91 C TRP A 8 -4.239 -5.692 -0.477 1.00 0.37 C ATOM 92 O TRP A 8 -5.042 -4.915 0.045 1.00 0.42 O ATOM 93 CB TRP A 8 -2.136 -4.796 -1.409 1.00 0.39 C ATOM 94 CG TRP A 8 -1.207 -4.210 -2.424 1.00 0.42 C ATOM 95 CD1 TRP A 8 -0.048 -4.727 -2.860 1.00 0.58 C ATOM 96 CD2 TRP A 8 -1.324 -2.981 -3.171 1.00 0.46 C ATOM 97 NE1 TRP A 8 0.694 -3.688 -3.420 1.00 0.89 N ATOM 98 CE2 TRP A 8 -0.014 -2.485 -3.426 1.00 0.89 C ATOM 99 CE3 TRP A 8 -2.148 -2.648 -4.255 1.00 0.78 C ATOM 100 CZ2 TRP A 8 0.054 -1.322 -4.246 1.00 1.10 C ATOM 101 CZ3 TRP A 8 -1.449 -2.533 -5.497 1.00 0.85 C ATOM 102 CH2 TRP A 8 -0.496 -1.522 -5.511 1.00 0.62 C ATOM 0 H TRP A 8 -4.713 -3.593 -1.855 1.00 0.33 H new ATOM 0 HA TRP A 8 -3.416 -6.149 -2.466 1.00 0.36 H new ATOM 0 HB2 TRP A 8 -2.276 -4.040 -0.637 1.00 0.39 H new ATOM 0 HB3 TRP A 8 -1.610 -5.631 -0.946 1.00 0.39 H new ATOM 0 HD1 TRP A 8 0.255 -5.761 -2.790 1.00 0.58 H new ATOM 0 HE1 TRP A 8 1.642 -3.794 -3.782 1.00 0.89 H new ATOM 0 HE3 TRP A 8 -3.213 -2.493 -4.161 1.00 0.78 H new ATOM 0 HZ2 TRP A 8 0.485 -0.386 -3.922 1.00 1.10 H new ATOM 0 HZ3 TRP A 8 -1.644 -3.172 -6.345 1.00 0.85 H new ATOM 0 HH2 TRP A 8 -0.217 -0.962 -6.391 1.00 0.62 H new ATOM 113 N LYS A 9 -3.884 -6.859 0.075 1.00 0.36 N ATOM 114 CA LYS A 9 -4.332 -7.387 1.362 1.00 0.35 C ATOM 115 C LYS A 9 -3.089 -7.641 2.214 1.00 0.44 C ATOM 116 O LYS A 9 -2.203 -8.353 1.744 1.00 0.68 O ATOM 117 CB LYS A 9 -5.141 -8.683 1.145 1.00 0.48 C ATOM 118 CG LYS A 9 -4.372 -9.806 0.408 1.00 1.61 C ATOM 119 CD LYS A 9 -5.242 -10.545 -0.618 1.00 1.05 C ATOM 120 CE LYS A 9 -6.139 -11.678 -0.127 1.00 1.20 C ATOM 121 NZ LYS A 9 -7.000 -12.144 -1.241 1.00 1.89 N ATOM 0 H LYS A 9 -3.239 -7.494 -0.395 1.00 0.36 H new ATOM 0 HA LYS A 9 -4.986 -6.679 1.871 1.00 0.35 H new ATOM 0 HB2 LYS A 9 -5.466 -9.059 2.115 1.00 0.48 H new ATOM 0 HB3 LYS A 9 -6.040 -8.444 0.578 1.00 0.48 H new ATOM 0 HG2 LYS A 9 -3.507 -9.377 -0.097 1.00 1.61 H new ATOM 0 HG3 LYS A 9 -3.993 -10.521 1.138 1.00 1.61 H new ATOM 0 HD2 LYS A 9 -5.877 -9.807 -1.108 1.00 1.05 H new ATOM 0 HD3 LYS A 9 -4.580 -10.953 -1.382 1.00 1.05 H new ATOM 0 HE2 LYS A 9 -5.531 -12.502 0.246 1.00 1.20 H new ATOM 0 HE3 LYS A 9 -6.755 -11.335 0.704 1.00 1.20 H new ATOM 0 HZ1 LYS A 9 -7.812 -12.667 -0.856 1.00 1.89 H new ATOM 0 HZ2 LYS A 9 -7.341 -11.324 -1.782 1.00 1.89 H new ATOM 0 HZ3 LYS A 9 -6.451 -12.768 -1.866 1.00 1.89 H new ATOM 135 N VAL A 10 -3.000 -7.042 3.409 1.00 0.51 N ATOM 136 CA VAL A 10 -1.863 -7.124 4.321 1.00 0.70 C ATOM 137 C VAL A 10 -2.265 -7.726 5.674 1.00 0.67 C ATOM 138 O VAL A 10 -3.405 -8.149 5.855 1.00 1.26 O ATOM 139 CB VAL A 10 -1.219 -5.733 4.504 1.00 0.92 C ATOM 140 CG1 VAL A 10 0.305 -5.884 4.481 1.00 1.34 C ATOM 141 CG2 VAL A 10 -1.626 -4.696 3.449 1.00 0.65 C ATOM 0 H VAL A 10 -3.754 -6.463 3.778 1.00 0.51 H new ATOM 0 HA VAL A 10 -1.125 -7.792 3.877 1.00 0.70 H new ATOM 0 HB VAL A 10 -1.583 -5.356 5.460 1.00 0.92 H new ATOM 0 HG11 VAL A 10 0.769 -4.906 4.610 1.00 1.34 H new ATOM 0 HG12 VAL A 10 0.618 -6.544 5.291 1.00 1.34 H new ATOM 0 HG13 VAL A 10 0.614 -6.310 3.526 1.00 1.34 H new ATOM 0 HG21 VAL A 10 -1.126 -3.750 3.657 1.00 0.65 H new ATOM 0 HG22 VAL A 10 -1.336 -5.050 2.460 1.00 0.65 H new ATOM 0 HG23 VAL A 10 -2.706 -4.550 3.480 1.00 0.65 H new ATOM 151 N SER A 11 -1.312 -7.784 6.613 1.00 0.41 N ATOM 152 CA SER A 11 -1.494 -8.193 7.993 1.00 0.51 C ATOM 153 C SER A 11 -0.452 -7.446 8.836 1.00 0.58 C ATOM 154 O SER A 11 0.737 -7.542 8.529 1.00 0.82 O ATOM 155 CB SER A 11 -1.276 -9.709 8.089 1.00 0.76 C ATOM 156 OG SER A 11 -1.905 -10.226 9.246 1.00 1.48 O ATOM 0 H SER A 11 -0.345 -7.531 6.409 1.00 0.41 H new ATOM 0 HA SER A 11 -2.497 -7.961 8.352 1.00 0.51 H new ATOM 0 HB2 SER A 11 -1.677 -10.197 7.201 1.00 0.76 H new ATOM 0 HB3 SER A 11 -0.209 -9.928 8.119 1.00 0.76 H new ATOM 0 HG SER A 11 -1.759 -11.194 9.293 1.00 1.48 H new ATOM 162 N GLY A 12 -0.875 -6.694 9.855 1.00 0.62 N ATOM 163 CA GLY A 12 -0.022 -6.063 10.861 1.00 0.72 C ATOM 164 C GLY A 12 -0.366 -4.591 11.130 1.00 0.74 C ATOM 165 O GLY A 12 0.037 -4.037 12.151 1.00 0.84 O ATOM 0 H GLY A 12 -1.865 -6.501 10.007 1.00 0.62 H new ATOM 0 HA2 GLY A 12 -0.102 -6.621 11.794 1.00 0.72 H new ATOM 0 HA3 GLY A 12 1.017 -6.130 10.537 1.00 0.72 H new ATOM 169 N MET A 13 -1.060 -3.933 10.202 1.00 0.76 N ATOM 170 CA MET A 13 -1.384 -2.514 10.275 1.00 0.76 C ATOM 171 C MET A 13 -2.774 -2.291 10.865 1.00 0.86 C ATOM 172 O MET A 13 -3.707 -1.989 10.128 1.00 1.19 O ATOM 173 CB MET A 13 -1.281 -1.852 8.892 1.00 0.70 C ATOM 174 CG MET A 13 0.163 -1.769 8.387 1.00 2.30 C ATOM 175 SD MET A 13 0.508 -2.697 6.881 1.00 3.76 S ATOM 176 CE MET A 13 0.141 -4.336 7.510 1.00 5.11 C ATOM 0 H MET A 13 -1.419 -4.384 9.361 1.00 0.76 H new ATOM 0 HA MET A 13 -0.654 -2.048 10.937 1.00 0.76 H new ATOM 0 HB2 MET A 13 -1.880 -2.416 8.177 1.00 0.70 H new ATOM 0 HB3 MET A 13 -1.704 -0.848 8.941 1.00 0.70 H new ATOM 0 HG2 MET A 13 0.410 -0.722 8.213 1.00 2.30 H new ATOM 0 HG3 MET A 13 0.827 -2.126 9.174 1.00 2.30 H new ATOM 0 HE1 MET A 13 0.540 -5.086 6.827 1.00 5.11 H new ATOM 0 HE2 MET A 13 0.598 -4.460 8.492 1.00 5.11 H new ATOM 0 HE3 MET A 13 -0.939 -4.460 7.594 1.00 5.11 H new ATOM 186 N ASP A 14 -2.865 -2.298 12.198 1.00 0.97 N ATOM 187 CA ASP A 14 -3.990 -1.708 12.914 1.00 1.10 C ATOM 188 C ASP A 14 -3.466 -0.969 14.146 1.00 1.03 C ATOM 189 O ASP A 14 -3.361 -1.540 15.228 1.00 1.26 O ATOM 190 CB ASP A 14 -5.030 -2.777 13.272 1.00 1.59 C ATOM 191 CG ASP A 14 -6.296 -2.133 13.824 1.00 2.37 C ATOM 192 OD1 ASP A 14 -6.874 -1.302 13.089 1.00 3.20 O ATOM 193 OD2 ASP A 14 -6.668 -2.477 14.966 1.00 3.02 O ATOM 0 H ASP A 14 -2.160 -2.713 12.807 1.00 0.97 H new ATOM 0 HA ASP A 14 -4.499 -0.987 12.275 1.00 1.10 H new ATOM 0 HB2 ASP A 14 -5.272 -3.367 12.388 1.00 1.59 H new ATOM 0 HB3 ASP A 14 -4.614 -3.464 14.009 1.00 1.59 H new ATOM 198 N CYS A 15 -3.065 0.298 13.977 1.00 0.92 N ATOM 199 CA CYS A 15 -2.673 1.148 15.098 1.00 0.93 C ATOM 200 C CYS A 15 -2.876 2.626 14.747 1.00 1.22 C ATOM 201 O CYS A 15 -3.982 3.141 14.880 1.00 2.60 O ATOM 202 CB CYS A 15 -1.245 0.817 15.552 1.00 0.87 C ATOM 203 SG CYS A 15 -0.844 1.881 16.955 1.00 1.62 S ATOM 0 H CYS A 15 -3.005 0.755 13.067 1.00 0.92 H new ATOM 0 HA CYS A 15 -3.319 0.945 15.952 1.00 0.93 H new ATOM 0 HB2 CYS A 15 -1.169 -0.233 15.836 1.00 0.87 H new ATOM 0 HB3 CYS A 15 -0.539 0.979 14.737 1.00 0.87 H new ATOM 0 HG CYS A 15 0.362 1.622 17.365 1.00 1.62 H new ATOM 209 N ALA A 16 -1.838 3.311 14.253 1.00 0.63 N ATOM 210 CA ALA A 16 -1.924 4.687 13.782 1.00 0.69 C ATOM 211 C ALA A 16 -0.686 5.005 12.952 1.00 0.87 C ATOM 212 O ALA A 16 -0.786 5.318 11.765 1.00 1.97 O ATOM 213 CB ALA A 16 -2.071 5.662 14.957 1.00 0.98 C ATOM 0 H ALA A 16 -0.902 2.913 14.170 1.00 0.63 H new ATOM 0 HA ALA A 16 -2.811 4.802 13.159 1.00 0.69 H new ATOM 0 HB1 ALA A 16 -2.133 6.682 14.578 1.00 0.98 H new ATOM 0 HB2 ALA A 16 -2.978 5.426 15.514 1.00 0.98 H new ATOM 0 HB3 ALA A 16 -1.207 5.572 15.615 1.00 0.98 H new ATOM 219 N ALA A 17 0.487 4.883 13.576 1.00 0.61 N ATOM 220 CA ALA A 17 1.778 5.115 12.941 1.00 0.55 C ATOM 221 C ALA A 17 1.975 4.224 11.711 1.00 0.48 C ATOM 222 O ALA A 17 2.611 4.632 10.736 1.00 0.55 O ATOM 223 CB ALA A 17 2.893 4.876 13.961 1.00 0.76 C ATOM 0 H ALA A 17 0.564 4.614 14.557 1.00 0.61 H new ATOM 0 HA ALA A 17 1.811 6.149 12.596 1.00 0.55 H new ATOM 0 HB1 ALA A 17 3.861 5.049 13.490 1.00 0.76 H new ATOM 0 HB2 ALA A 17 2.771 5.561 14.800 1.00 0.76 H new ATOM 0 HB3 ALA A 17 2.843 3.848 14.321 1.00 0.76 H new ATOM 229 N CYS A 18 1.425 3.003 11.752 1.00 0.47 N ATOM 230 CA CYS A 18 1.623 2.023 10.704 1.00 0.49 C ATOM 231 C CYS A 18 0.897 2.498 9.456 1.00 0.42 C ATOM 232 O CYS A 18 1.386 2.297 8.346 1.00 0.40 O ATOM 233 CB CYS A 18 1.153 0.635 11.150 1.00 0.64 C ATOM 234 SG CYS A 18 2.426 -0.128 12.188 1.00 1.68 S ATOM 0 H CYS A 18 0.833 2.678 12.516 1.00 0.47 H new ATOM 0 HA CYS A 18 2.686 1.927 10.481 1.00 0.49 H new ATOM 0 HB2 CYS A 18 0.218 0.716 11.704 1.00 0.64 H new ATOM 0 HB3 CYS A 18 0.955 0.009 10.280 1.00 0.64 H new ATOM 0 HG CYS A 18 2.027 -1.305 12.569 1.00 1.68 H new ATOM 240 N ALA A 19 -0.246 3.175 9.628 1.00 0.48 N ATOM 241 CA ALA A 19 -0.973 3.691 8.487 1.00 0.50 C ATOM 242 C ALA A 19 -0.113 4.693 7.724 1.00 0.43 C ATOM 243 O ALA A 19 -0.004 4.604 6.501 1.00 0.45 O ATOM 244 CB ALA A 19 -2.321 4.297 8.876 1.00 0.63 C ATOM 0 H ALA A 19 -0.672 3.370 10.534 1.00 0.48 H new ATOM 0 HA ALA A 19 -1.195 2.849 7.832 1.00 0.50 H new ATOM 0 HB1 ALA A 19 -2.824 4.669 7.983 1.00 0.63 H new ATOM 0 HB2 ALA A 19 -2.939 3.535 9.350 1.00 0.63 H new ATOM 0 HB3 ALA A 19 -2.162 5.120 9.572 1.00 0.63 H new ATOM 250 N ARG A 20 0.539 5.627 8.432 1.00 0.42 N ATOM 251 CA ARG A 20 1.451 6.505 7.750 1.00 0.40 C ATOM 252 C ARG A 20 2.578 5.702 7.117 1.00 0.30 C ATOM 253 O ARG A 20 2.807 5.861 5.930 1.00 0.29 O ATOM 254 CB ARG A 20 1.943 7.701 8.551 1.00 0.53 C ATOM 255 CG ARG A 20 0.794 8.523 9.153 1.00 0.59 C ATOM 256 CD ARG A 20 0.503 8.109 10.603 1.00 1.18 C ATOM 257 NE ARG A 20 -0.928 7.884 10.859 1.00 2.31 N ATOM 258 CZ ARG A 20 -1.876 8.836 10.889 1.00 2.76 C ATOM 259 NH1 ARG A 20 -1.549 10.103 10.613 1.00 3.20 N ATOM 260 NH2 ARG A 20 -3.138 8.520 11.201 1.00 3.83 N ATOM 0 H ARG A 20 0.447 5.778 9.437 1.00 0.42 H new ATOM 0 HA ARG A 20 0.870 6.981 6.960 1.00 0.40 H new ATOM 0 HB2 ARG A 20 2.595 7.353 9.353 1.00 0.53 H new ATOM 0 HB3 ARG A 20 2.545 8.342 7.907 1.00 0.53 H new ATOM 0 HG2 ARG A 20 1.048 9.583 9.120 1.00 0.59 H new ATOM 0 HG3 ARG A 20 -0.104 8.391 8.549 1.00 0.59 H new ATOM 0 HD2 ARG A 20 1.055 7.198 10.833 1.00 1.18 H new ATOM 0 HD3 ARG A 20 0.870 8.883 11.277 1.00 1.18 H new ATOM 0 HE ARG A 20 -1.226 6.923 11.028 1.00 2.31 H new ATOM 0 HH11 ARG A 20 -0.585 10.342 10.381 1.00 3.20 H new ATOM 0 HH12 ARG A 20 -2.264 10.830 10.634 1.00 3.20 H new ATOM 0 HH21 ARG A 20 -3.383 7.554 11.417 1.00 3.83 H new ATOM 0 HH22 ARG A 20 -3.855 9.245 11.223 1.00 3.83 H new ATOM 274 N LYS A 21 3.259 4.819 7.854 1.00 0.28 N ATOM 275 CA LYS A 21 4.294 3.973 7.254 1.00 0.28 C ATOM 276 C LYS A 21 3.841 3.371 5.913 1.00 0.26 C ATOM 277 O LYS A 21 4.574 3.455 4.931 1.00 0.28 O ATOM 278 CB LYS A 21 4.735 2.877 8.234 1.00 0.40 C ATOM 279 CG LYS A 21 6.124 3.115 8.839 1.00 0.72 C ATOM 280 CD LYS A 21 6.187 4.386 9.698 1.00 1.07 C ATOM 281 CE LYS A 21 7.537 4.441 10.432 1.00 1.86 C ATOM 282 NZ LYS A 21 7.701 5.682 11.219 1.00 3.12 N ATOM 0 H LYS A 21 3.115 4.673 8.853 1.00 0.28 H new ATOM 0 HA LYS A 21 5.153 4.609 7.042 1.00 0.28 H new ATOM 0 HB2 LYS A 21 4.004 2.807 9.040 1.00 0.40 H new ATOM 0 HB3 LYS A 21 4.733 1.917 7.717 1.00 0.40 H new ATOM 0 HG2 LYS A 21 6.402 2.255 9.449 1.00 0.72 H new ATOM 0 HG3 LYS A 21 6.858 3.187 8.036 1.00 0.72 H new ATOM 0 HD2 LYS A 21 6.066 5.269 9.070 1.00 1.07 H new ATOM 0 HD3 LYS A 21 5.369 4.392 10.418 1.00 1.07 H new ATOM 0 HE2 LYS A 21 7.622 3.580 11.095 1.00 1.86 H new ATOM 0 HE3 LYS A 21 8.346 4.365 9.705 1.00 1.86 H new ATOM 0 HZ1 LYS A 21 8.626 5.672 11.695 1.00 3.12 H new ATOM 0 HZ2 LYS A 21 7.647 6.505 10.585 1.00 3.12 H new ATOM 0 HZ3 LYS A 21 6.946 5.744 11.931 1.00 3.12 H new ATOM 296 N VAL A 22 2.630 2.815 5.854 1.00 0.27 N ATOM 297 CA VAL A 22 2.056 2.273 4.640 1.00 0.33 C ATOM 298 C VAL A 22 1.973 3.337 3.557 1.00 0.32 C ATOM 299 O VAL A 22 2.551 3.161 2.490 1.00 0.41 O ATOM 300 CB VAL A 22 0.661 1.707 4.931 1.00 0.39 C ATOM 301 CG1 VAL A 22 -0.107 1.381 3.651 1.00 0.48 C ATOM 302 CG2 VAL A 22 0.776 0.401 5.711 1.00 0.43 C ATOM 0 H VAL A 22 2.018 2.731 6.666 1.00 0.27 H new ATOM 0 HA VAL A 22 2.702 1.472 4.281 1.00 0.33 H new ATOM 0 HB VAL A 22 0.132 2.474 5.497 1.00 0.39 H new ATOM 0 HG11 VAL A 22 -1.089 0.983 3.907 1.00 0.48 H new ATOM 0 HG12 VAL A 22 -0.226 2.287 3.057 1.00 0.48 H new ATOM 0 HG13 VAL A 22 0.446 0.640 3.074 1.00 0.48 H new ATOM 0 HG21 VAL A 22 -0.221 0.008 5.912 1.00 0.43 H new ATOM 0 HG22 VAL A 22 1.340 -0.324 5.125 1.00 0.43 H new ATOM 0 HG23 VAL A 22 1.291 0.585 6.654 1.00 0.43 H new ATOM 312 N GLU A 23 1.232 4.426 3.787 1.00 0.27 N ATOM 313 CA GLU A 23 1.012 5.362 2.696 1.00 0.34 C ATOM 314 C GLU A 23 2.357 5.950 2.287 1.00 0.32 C ATOM 315 O GLU A 23 2.622 6.124 1.112 1.00 0.33 O ATOM 316 CB GLU A 23 -0.036 6.430 3.029 1.00 0.43 C ATOM 317 CG GLU A 23 0.403 7.320 4.190 1.00 0.42 C ATOM 318 CD GLU A 23 -0.558 8.469 4.452 1.00 0.67 C ATOM 319 OE1 GLU A 23 -0.827 9.200 3.470 1.00 1.98 O ATOM 320 OE2 GLU A 23 -0.947 8.633 5.626 1.00 1.49 O ATOM 0 H GLU A 23 0.796 4.669 4.676 1.00 0.27 H new ATOM 0 HA GLU A 23 0.586 4.828 1.846 1.00 0.34 H new ATOM 0 HB2 GLU A 23 -0.218 7.046 2.149 1.00 0.43 H new ATOM 0 HB3 GLU A 23 -0.980 5.946 3.280 1.00 0.43 H new ATOM 0 HG2 GLU A 23 0.492 6.714 5.092 1.00 0.42 H new ATOM 0 HG3 GLU A 23 1.393 7.723 3.978 1.00 0.42 H new ATOM 327 N ASN A 24 3.244 6.203 3.245 1.00 0.31 N ATOM 328 CA ASN A 24 4.571 6.749 3.021 1.00 0.36 C ATOM 329 C ASN A 24 5.422 5.772 2.211 1.00 0.38 C ATOM 330 O ASN A 24 6.175 6.207 1.337 1.00 0.43 O ATOM 331 CB ASN A 24 5.219 7.147 4.351 1.00 0.38 C ATOM 332 CG ASN A 24 4.641 8.452 4.913 1.00 0.41 C ATOM 333 OD1 ASN A 24 5.302 9.484 4.916 1.00 0.64 O ATOM 334 ND2 ASN A 24 3.401 8.417 5.393 1.00 0.40 N ATOM 0 H ASN A 24 3.048 6.026 4.230 1.00 0.31 H new ATOM 0 HA ASN A 24 4.491 7.660 2.428 1.00 0.36 H new ATOM 0 HB2 ASN A 24 5.075 6.346 5.077 1.00 0.38 H new ATOM 0 HB3 ASN A 24 6.294 7.260 4.210 1.00 0.38 H new ATOM 0 HD21 ASN A 24 2.978 9.263 5.776 1.00 0.40 H new ATOM 0 HD22 ASN A 24 2.873 7.544 5.378 1.00 0.40 H new ATOM 341 N ALA A 25 5.269 4.462 2.441 1.00 0.37 N ATOM 342 CA ALA A 25 5.859 3.431 1.586 1.00 0.40 C ATOM 343 C ALA A 25 5.430 3.577 0.120 1.00 0.34 C ATOM 344 O ALA A 25 6.118 3.084 -0.769 1.00 0.38 O ATOM 345 CB ALA A 25 5.544 2.034 2.130 1.00 0.46 C ATOM 0 H ALA A 25 4.733 4.090 3.225 1.00 0.37 H new ATOM 0 HA ALA A 25 6.940 3.568 1.606 1.00 0.40 H new ATOM 0 HB1 ALA A 25 5.991 1.281 1.481 1.00 0.46 H new ATOM 0 HB2 ALA A 25 5.952 1.935 3.136 1.00 0.46 H new ATOM 0 HB3 ALA A 25 4.464 1.891 2.161 1.00 0.46 H new ATOM 351 N VAL A 26 4.312 4.261 -0.137 1.00 0.30 N ATOM 352 CA VAL A 26 3.743 4.460 -1.461 1.00 0.31 C ATOM 353 C VAL A 26 4.020 5.892 -1.969 1.00 0.28 C ATOM 354 O VAL A 26 4.373 6.111 -3.124 1.00 0.29 O ATOM 355 CB VAL A 26 2.247 4.109 -1.377 1.00 0.40 C ATOM 356 CG1 VAL A 26 1.586 4.205 -2.742 1.00 1.38 C ATOM 357 CG2 VAL A 26 2.045 2.677 -0.874 1.00 1.84 C ATOM 0 H VAL A 26 3.764 4.704 0.600 1.00 0.30 H new ATOM 0 HA VAL A 26 4.209 3.807 -2.199 1.00 0.31 H new ATOM 0 HB VAL A 26 1.798 4.822 -0.686 1.00 0.40 H new ATOM 0 HG11 VAL A 26 0.530 3.952 -2.653 1.00 1.38 H new ATOM 0 HG12 VAL A 26 1.685 5.221 -3.123 1.00 1.38 H new ATOM 0 HG13 VAL A 26 2.069 3.511 -3.430 1.00 1.38 H new ATOM 0 HG21 VAL A 26 0.979 2.456 -0.824 1.00 1.84 H new ATOM 0 HG22 VAL A 26 2.529 1.980 -1.558 1.00 1.84 H new ATOM 0 HG23 VAL A 26 2.483 2.575 0.119 1.00 1.84 H new ATOM 367 N ARG A 27 3.900 6.899 -1.110 1.00 0.27 N ATOM 368 CA ARG A 27 4.078 8.301 -1.469 1.00 0.28 C ATOM 369 C ARG A 27 5.517 8.534 -1.922 1.00 0.29 C ATOM 370 O ARG A 27 5.772 9.349 -2.803 1.00 0.38 O ATOM 371 CB ARG A 27 3.721 9.183 -0.266 1.00 0.32 C ATOM 372 CG ARG A 27 2.221 9.081 0.064 1.00 0.39 C ATOM 373 CD ARG A 27 1.903 9.383 1.530 1.00 1.14 C ATOM 374 NE ARG A 27 2.072 10.810 1.840 1.00 0.75 N ATOM 375 CZ ARG A 27 1.078 11.712 1.920 1.00 1.45 C ATOM 376 NH1 ARG A 27 -0.198 11.334 2.054 1.00 2.48 N ATOM 377 NH2 ARG A 27 1.374 13.015 1.851 1.00 2.02 N ATOM 0 H ARG A 27 3.672 6.760 -0.126 1.00 0.27 H new ATOM 0 HA ARG A 27 3.417 8.564 -2.295 1.00 0.28 H new ATOM 0 HB2 ARG A 27 4.309 8.879 0.600 1.00 0.32 H new ATOM 0 HB3 ARG A 27 3.981 10.220 -0.480 1.00 0.32 H new ATOM 0 HG2 ARG A 27 1.668 9.774 -0.571 1.00 0.39 H new ATOM 0 HG3 ARG A 27 1.870 8.078 -0.178 1.00 0.39 H new ATOM 0 HD2 ARG A 27 0.879 9.082 1.750 1.00 1.14 H new ATOM 0 HD3 ARG A 27 2.554 8.791 2.173 1.00 1.14 H new ATOM 0 HE ARG A 27 3.021 11.143 2.008 1.00 0.75 H new ATOM 0 HH11 ARG A 27 -0.434 10.343 2.098 1.00 2.48 H new ATOM 0 HH12 ARG A 27 -0.935 12.037 2.113 1.00 2.48 H new ATOM 0 HH21 ARG A 27 2.343 13.313 1.739 1.00 2.02 H new ATOM 0 HH22 ARG A 27 0.630 13.711 1.910 1.00 2.02 H new ATOM 391 N GLN A 28 6.452 7.784 -1.332 1.00 0.28 N ATOM 392 CA GLN A 28 7.854 7.801 -1.707 1.00 0.33 C ATOM 393 C GLN A 28 8.128 7.362 -3.151 1.00 0.37 C ATOM 394 O GLN A 28 9.273 7.477 -3.578 1.00 0.46 O ATOM 395 CB GLN A 28 8.677 7.016 -0.685 1.00 0.35 C ATOM 396 CG GLN A 28 8.495 5.496 -0.804 1.00 0.37 C ATOM 397 CD GLN A 28 9.158 4.787 0.373 1.00 0.42 C ATOM 398 OE1 GLN A 28 10.035 3.947 0.201 1.00 0.53 O ATOM 399 NE2 GLN A 28 8.767 5.148 1.590 1.00 0.52 N ATOM 0 H GLN A 28 6.245 7.140 -0.569 1.00 0.28 H new ATOM 0 HA GLN A 28 8.174 8.843 -1.688 1.00 0.33 H new ATOM 0 HB2 GLN A 28 9.732 7.261 -0.812 1.00 0.35 H new ATOM 0 HB3 GLN A 28 8.395 7.332 0.319 1.00 0.35 H new ATOM 0 HG2 GLN A 28 7.433 5.252 -0.833 1.00 0.37 H new ATOM 0 HG3 GLN A 28 8.928 5.144 -1.740 1.00 0.37 H new ATOM 0 HE21 GLN A 28 8.035 5.849 1.703 1.00 0.52 H new ATOM 0 HE22 GLN A 28 9.199 4.724 2.411 1.00 0.52 H new ATOM 408 N LEU A 29 7.156 6.760 -3.856 1.00 0.32 N ATOM 409 CA LEU A 29 7.346 6.330 -5.237 1.00 0.37 C ATOM 410 C LEU A 29 7.478 7.564 -6.141 1.00 0.42 C ATOM 411 O LEU A 29 8.471 8.281 -6.089 1.00 0.53 O ATOM 412 CB LEU A 29 6.236 5.358 -5.648 1.00 0.36 C ATOM 413 CG LEU A 29 6.113 4.094 -4.771 1.00 0.36 C ATOM 414 CD1 LEU A 29 5.736 2.937 -5.668 1.00 0.43 C ATOM 415 CD2 LEU A 29 7.326 3.619 -3.961 1.00 0.58 C ATOM 0 H LEU A 29 6.228 6.562 -3.483 1.00 0.32 H new ATOM 0 HA LEU A 29 8.275 5.770 -5.345 1.00 0.37 H new ATOM 0 HB2 LEU A 29 5.284 5.889 -5.628 1.00 0.36 H new ATOM 0 HB3 LEU A 29 6.408 5.050 -6.679 1.00 0.36 H new ATOM 0 HG LEU A 29 5.380 4.396 -4.023 1.00 0.36 H new ATOM 0 HD11 LEU A 29 5.643 2.030 -5.071 1.00 0.43 H new ATOM 0 HD12 LEU A 29 4.785 3.150 -6.156 1.00 0.43 H new ATOM 0 HD13 LEU A 29 6.508 2.796 -6.424 1.00 0.43 H new ATOM 0 HD21 LEU A 29 7.062 2.720 -3.404 1.00 0.58 H new ATOM 0 HD22 LEU A 29 8.151 3.398 -4.638 1.00 0.58 H new ATOM 0 HD23 LEU A 29 7.627 4.401 -3.265 1.00 0.58 H new ATOM 427 N ALA A 30 6.476 7.816 -6.982 1.00 0.38 N ATOM 428 CA ALA A 30 6.433 8.951 -7.899 1.00 0.40 C ATOM 429 C ALA A 30 5.136 8.897 -8.695 1.00 0.39 C ATOM 430 O ALA A 30 4.423 9.885 -8.817 1.00 0.40 O ATOM 431 CB ALA A 30 7.617 8.910 -8.873 1.00 0.43 C ATOM 0 H ALA A 30 5.651 7.220 -7.045 1.00 0.38 H new ATOM 0 HA ALA A 30 6.488 9.872 -7.318 1.00 0.40 H new ATOM 0 HB1 ALA A 30 7.564 9.765 -9.546 1.00 0.43 H new ATOM 0 HB2 ALA A 30 8.551 8.947 -8.312 1.00 0.43 H new ATOM 0 HB3 ALA A 30 7.579 7.988 -9.454 1.00 0.43 H new ATOM 437 N GLY A 31 4.851 7.717 -9.250 1.00 0.38 N ATOM 438 CA GLY A 31 3.734 7.529 -10.173 1.00 0.40 C ATOM 439 C GLY A 31 2.385 7.357 -9.467 1.00 0.40 C ATOM 440 O GLY A 31 1.329 7.346 -10.103 1.00 0.53 O ATOM 0 H GLY A 31 5.388 6.868 -9.072 1.00 0.38 H new ATOM 0 HA2 GLY A 31 3.678 8.386 -10.844 1.00 0.40 H new ATOM 0 HA3 GLY A 31 3.927 6.652 -10.791 1.00 0.40 H new ATOM 444 N VAL A 32 2.418 7.193 -8.145 1.00 0.30 N ATOM 445 CA VAL A 32 1.241 7.213 -7.294 1.00 0.29 C ATOM 446 C VAL A 32 0.608 8.601 -7.344 1.00 0.35 C ATOM 447 O VAL A 32 1.326 9.588 -7.482 1.00 0.54 O ATOM 448 CB VAL A 32 1.708 6.892 -5.866 1.00 0.28 C ATOM 449 CG1 VAL A 32 0.623 7.153 -4.808 1.00 0.37 C ATOM 450 CG2 VAL A 32 2.205 5.440 -5.820 1.00 0.26 C ATOM 0 H VAL A 32 3.285 7.040 -7.630 1.00 0.30 H new ATOM 0 HA VAL A 32 0.500 6.485 -7.624 1.00 0.29 H new ATOM 0 HB VAL A 32 2.525 7.568 -5.614 1.00 0.28 H new ATOM 0 HG11 VAL A 32 1.012 6.908 -3.820 1.00 0.37 H new ATOM 0 HG12 VAL A 32 0.335 8.204 -4.834 1.00 0.37 H new ATOM 0 HG13 VAL A 32 -0.248 6.533 -5.019 1.00 0.37 H new ATOM 0 HG21 VAL A 32 2.539 5.202 -4.810 1.00 0.26 H new ATOM 0 HG22 VAL A 32 1.394 4.769 -6.102 1.00 0.26 H new ATOM 0 HG23 VAL A 32 3.035 5.317 -6.515 1.00 0.26 H new ATOM 460 N ASN A 33 -0.716 8.695 -7.162 1.00 0.33 N ATOM 461 CA ASN A 33 -1.338 9.995 -6.912 1.00 0.54 C ATOM 462 C ASN A 33 -2.455 9.988 -5.871 1.00 0.33 C ATOM 463 O ASN A 33 -2.919 11.062 -5.505 1.00 0.80 O ATOM 464 CB ASN A 33 -1.791 10.637 -8.222 1.00 1.15 C ATOM 465 CG ASN A 33 -2.937 9.898 -8.896 1.00 1.04 C ATOM 466 OD1 ASN A 33 -4.098 10.259 -8.742 1.00 2.58 O ATOM 467 ND2 ASN A 33 -2.591 8.885 -9.675 1.00 0.94 N ATOM 0 H ASN A 33 -1.361 7.905 -7.183 1.00 0.33 H new ATOM 0 HA ASN A 33 -0.557 10.608 -6.463 1.00 0.54 H new ATOM 0 HB2 ASN A 33 -2.097 11.665 -8.027 1.00 1.15 H new ATOM 0 HB3 ASN A 33 -0.945 10.681 -8.907 1.00 1.15 H new ATOM 0 HD21 ASN A 33 -3.306 8.364 -10.182 1.00 0.94 H new ATOM 0 HD22 ASN A 33 -1.609 8.626 -9.768 1.00 0.94 H new ATOM 474 N GLN A 34 -2.875 8.826 -5.362 1.00 0.44 N ATOM 475 CA GLN A 34 -3.973 8.685 -4.428 1.00 0.45 C ATOM 476 C GLN A 34 -3.735 7.348 -3.728 1.00 0.49 C ATOM 477 O GLN A 34 -3.176 6.426 -4.319 1.00 1.07 O ATOM 478 CB GLN A 34 -5.303 8.704 -5.198 1.00 0.87 C ATOM 479 CG GLN A 34 -5.993 10.074 -5.214 1.00 1.09 C ATOM 480 CD GLN A 34 -7.041 10.149 -6.319 1.00 0.93 C ATOM 481 OE1 GLN A 34 -8.234 10.233 -6.042 1.00 1.52 O ATOM 482 NE2 GLN A 34 -6.614 10.129 -7.579 1.00 0.76 N ATOM 0 H GLN A 34 -2.440 7.935 -5.602 1.00 0.44 H new ATOM 0 HA GLN A 34 -4.024 9.495 -3.700 1.00 0.45 H new ATOM 0 HB2 GLN A 34 -5.121 8.388 -6.225 1.00 0.87 H new ATOM 0 HB3 GLN A 34 -5.979 7.973 -4.754 1.00 0.87 H new ATOM 0 HG2 GLN A 34 -6.464 10.258 -4.249 1.00 1.09 H new ATOM 0 HG3 GLN A 34 -5.249 10.857 -5.360 1.00 1.09 H new ATOM 0 HE21 GLN A 34 -5.616 10.058 -7.778 1.00 0.76 H new ATOM 0 HE22 GLN A 34 -7.285 10.184 -8.346 1.00 0.76 H new ATOM 491 N VAL A 35 -4.088 7.269 -2.449 1.00 0.33 N ATOM 492 CA VAL A 35 -3.739 6.170 -1.566 1.00 0.34 C ATOM 493 C VAL A 35 -4.873 5.963 -0.560 1.00 0.35 C ATOM 494 O VAL A 35 -5.313 6.931 0.057 1.00 0.45 O ATOM 495 CB VAL A 35 -2.400 6.485 -0.868 1.00 0.62 C ATOM 496 CG1 VAL A 35 -1.204 6.195 -1.776 1.00 1.78 C ATOM 497 CG2 VAL A 35 -2.280 7.926 -0.345 1.00 2.76 C ATOM 0 H VAL A 35 -4.641 7.991 -1.988 1.00 0.33 H new ATOM 0 HA VAL A 35 -3.612 5.245 -2.128 1.00 0.34 H new ATOM 0 HB VAL A 35 -2.390 5.820 -0.004 1.00 0.62 H new ATOM 0 HG11 VAL A 35 -0.280 6.430 -1.247 1.00 1.78 H new ATOM 0 HG12 VAL A 35 -1.205 5.141 -2.054 1.00 1.78 H new ATOM 0 HG13 VAL A 35 -1.273 6.807 -2.675 1.00 1.78 H new ATOM 0 HG21 VAL A 35 -1.309 8.061 0.131 1.00 2.76 H new ATOM 0 HG22 VAL A 35 -2.377 8.624 -1.177 1.00 2.76 H new ATOM 0 HG23 VAL A 35 -3.070 8.116 0.382 1.00 2.76 H new ATOM 507 N GLN A 36 -5.382 4.731 -0.416 1.00 0.38 N ATOM 508 CA GLN A 36 -6.467 4.400 0.494 1.00 0.47 C ATOM 509 C GLN A 36 -6.068 3.222 1.383 1.00 0.38 C ATOM 510 O GLN A 36 -6.321 2.060 1.061 1.00 0.46 O ATOM 511 CB GLN A 36 -7.711 4.082 -0.326 1.00 0.82 C ATOM 512 CG GLN A 36 -8.368 5.356 -0.857 1.00 1.08 C ATOM 513 CD GLN A 36 -8.725 5.175 -2.329 1.00 1.25 C ATOM 514 OE1 GLN A 36 -9.804 4.693 -2.662 1.00 1.81 O ATOM 515 NE2 GLN A 36 -7.771 5.493 -3.198 1.00 1.59 N ATOM 0 H GLN A 36 -5.039 3.928 -0.943 1.00 0.38 H new ATOM 0 HA GLN A 36 -6.681 5.245 1.149 1.00 0.47 H new ATOM 0 HB2 GLN A 36 -7.443 3.434 -1.160 1.00 0.82 H new ATOM 0 HB3 GLN A 36 -8.424 3.532 0.289 1.00 0.82 H new ATOM 0 HG2 GLN A 36 -9.265 5.582 -0.280 1.00 1.08 H new ATOM 0 HG3 GLN A 36 -7.691 6.202 -0.738 1.00 1.08 H new ATOM 0 HE21 GLN A 36 -6.892 5.891 -2.867 1.00 1.59 H new ATOM 0 HE22 GLN A 36 -7.918 5.339 -4.196 1.00 1.59 H new ATOM 524 N VAL A 37 -5.513 3.568 2.541 1.00 0.28 N ATOM 525 CA VAL A 37 -5.165 2.673 3.631 1.00 0.28 C ATOM 526 C VAL A 37 -6.345 2.624 4.605 1.00 0.31 C ATOM 527 O VAL A 37 -6.535 3.548 5.393 1.00 0.54 O ATOM 528 CB VAL A 37 -3.916 3.217 4.362 1.00 0.34 C ATOM 529 CG1 VAL A 37 -3.366 2.157 5.325 1.00 2.15 C ATOM 530 CG2 VAL A 37 -2.822 3.702 3.404 1.00 1.83 C ATOM 0 H VAL A 37 -5.282 4.539 2.752 1.00 0.28 H new ATOM 0 HA VAL A 37 -4.949 1.675 3.249 1.00 0.28 H new ATOM 0 HB VAL A 37 -4.234 4.092 4.928 1.00 0.34 H new ATOM 0 HG11 VAL A 37 -2.486 2.550 5.835 1.00 2.15 H new ATOM 0 HG12 VAL A 37 -4.129 1.903 6.061 1.00 2.15 H new ATOM 0 HG13 VAL A 37 -3.091 1.264 4.764 1.00 2.15 H new ATOM 0 HG21 VAL A 37 -1.973 4.072 3.979 1.00 1.83 H new ATOM 0 HG22 VAL A 37 -2.500 2.875 2.771 1.00 1.83 H new ATOM 0 HG23 VAL A 37 -3.215 4.505 2.780 1.00 1.83 H new ATOM 540 N LEU A 38 -7.154 1.561 4.548 1.00 0.27 N ATOM 541 CA LEU A 38 -8.272 1.378 5.448 1.00 0.30 C ATOM 542 C LEU A 38 -7.890 0.327 6.494 1.00 0.29 C ATOM 543 O LEU A 38 -7.767 -0.860 6.177 1.00 0.33 O ATOM 544 CB LEU A 38 -9.483 0.976 4.603 1.00 0.35 C ATOM 545 CG LEU A 38 -10.672 0.486 5.420 1.00 0.40 C ATOM 546 CD1 LEU A 38 -11.147 1.514 6.451 1.00 0.47 C ATOM 547 CD2 LEU A 38 -11.827 0.118 4.484 1.00 0.49 C ATOM 0 H LEU A 38 -7.042 0.807 3.870 1.00 0.27 H new ATOM 0 HA LEU A 38 -8.527 2.288 5.991 1.00 0.30 H new ATOM 0 HB2 LEU A 38 -9.795 1.831 4.003 1.00 0.35 H new ATOM 0 HB3 LEU A 38 -9.184 0.191 3.908 1.00 0.35 H new ATOM 0 HG LEU A 38 -10.341 -0.393 5.974 1.00 0.40 H new ATOM 0 HD11 LEU A 38 -11.996 1.110 7.003 1.00 0.47 H new ATOM 0 HD12 LEU A 38 -10.336 1.736 7.144 1.00 0.47 H new ATOM 0 HD13 LEU A 38 -11.448 2.429 5.941 1.00 0.47 H new ATOM 0 HD21 LEU A 38 -12.675 -0.232 5.073 1.00 0.49 H new ATOM 0 HD22 LEU A 38 -12.122 0.995 3.908 1.00 0.49 H new ATOM 0 HD23 LEU A 38 -11.507 -0.672 3.804 1.00 0.49 H new ATOM 559 N PHE A 39 -7.721 0.780 7.742 1.00 0.60 N ATOM 560 CA PHE A 39 -7.602 -0.088 8.905 1.00 0.75 C ATOM 561 C PHE A 39 -8.836 -0.961 9.068 1.00 0.87 C ATOM 562 O PHE A 39 -9.870 -0.721 8.447 1.00 1.53 O ATOM 563 CB PHE A 39 -7.430 0.745 10.183 1.00 1.29 C ATOM 564 CG PHE A 39 -6.126 1.494 10.347 1.00 0.76 C ATOM 565 CD1 PHE A 39 -4.920 0.860 9.999 1.00 1.49 C ATOM 566 CD2 PHE A 39 -6.097 2.609 11.203 1.00 1.93 C ATOM 567 CE1 PHE A 39 -3.717 1.255 10.593 1.00 2.01 C ATOM 568 CE2 PHE A 39 -4.879 3.045 11.752 1.00 2.24 C ATOM 569 CZ PHE A 39 -3.689 2.360 11.456 1.00 1.95 C ATOM 0 H PHE A 39 -7.663 1.773 7.968 1.00 0.60 H new ATOM 0 HA PHE A 39 -6.728 -0.720 8.747 1.00 0.75 H new ATOM 0 HB2 PHE A 39 -8.244 1.469 10.227 1.00 1.29 H new ATOM 0 HB3 PHE A 39 -7.548 0.080 11.039 1.00 1.29 H new ATOM 0 HD1 PHE A 39 -4.923 0.064 9.269 1.00 1.49 H new ATOM 0 HD2 PHE A 39 -7.012 3.131 11.439 1.00 1.93 H new ATOM 0 HE1 PHE A 39 -2.809 0.708 10.387 1.00 2.01 H new ATOM 0 HE2 PHE A 39 -4.858 3.907 12.402 1.00 2.24 H new ATOM 0 HZ PHE A 39 -2.755 2.683 11.892 1.00 1.95 H new ATOM 579 N ALA A 40 -8.706 -1.984 9.912 1.00 0.80 N ATOM 580 CA ALA A 40 -9.725 -2.968 10.236 1.00 0.88 C ATOM 581 C ALA A 40 -10.000 -3.915 9.063 1.00 0.70 C ATOM 582 O ALA A 40 -9.975 -5.131 9.233 1.00 0.89 O ATOM 583 CB ALA A 40 -11.008 -2.319 10.771 1.00 1.18 C ATOM 0 H ALA A 40 -7.834 -2.153 10.414 1.00 0.80 H new ATOM 0 HA ALA A 40 -9.327 -3.579 11.046 1.00 0.88 H new ATOM 0 HB1 ALA A 40 -11.740 -3.094 10.999 1.00 1.18 H new ATOM 0 HB2 ALA A 40 -10.781 -1.756 11.677 1.00 1.18 H new ATOM 0 HB3 ALA A 40 -11.416 -1.645 10.018 1.00 1.18 H new ATOM 589 N THR A 41 -10.237 -3.378 7.861 1.00 0.51 N ATOM 590 CA THR A 41 -10.241 -4.165 6.640 1.00 0.42 C ATOM 591 C THR A 41 -8.810 -4.598 6.314 1.00 0.47 C ATOM 592 O THR A 41 -8.613 -5.604 5.637 1.00 0.93 O ATOM 593 CB THR A 41 -10.908 -3.373 5.512 1.00 0.56 C ATOM 594 OG1 THR A 41 -11.937 -2.566 6.045 1.00 0.77 O ATOM 595 CG2 THR A 41 -11.544 -4.314 4.482 1.00 1.01 C ATOM 0 H THR A 41 -10.430 -2.387 7.716 1.00 0.51 H new ATOM 0 HA THR A 41 -10.829 -5.074 6.768 1.00 0.42 H new ATOM 0 HB THR A 41 -10.140 -2.766 5.032 1.00 0.56 H new ATOM 0 HG1 THR A 41 -12.639 -2.445 5.372 1.00 0.77 H new ATOM 0 HG21 THR A 41 -12.011 -3.726 3.692 1.00 1.01 H new ATOM 0 HG22 THR A 41 -10.775 -4.955 4.051 1.00 1.01 H new ATOM 0 HG23 THR A 41 -12.299 -4.930 4.970 1.00 1.01 H new ATOM 603 N GLU A 42 -7.824 -3.831 6.802 1.00 0.48 N ATOM 604 CA GLU A 42 -6.404 -4.089 6.627 1.00 0.74 C ATOM 605 C GLU A 42 -6.102 -4.184 5.132 1.00 0.67 C ATOM 606 O GLU A 42 -5.325 -5.028 4.677 1.00 0.84 O ATOM 607 CB GLU A 42 -6.011 -5.363 7.390 1.00 0.99 C ATOM 608 CG GLU A 42 -4.536 -5.314 7.822 1.00 2.24 C ATOM 609 CD GLU A 42 -4.331 -5.180 9.323 1.00 3.30 C ATOM 610 OE1 GLU A 42 -5.285 -4.796 10.031 1.00 3.52 O ATOM 611 OE2 GLU A 42 -3.190 -5.486 9.728 1.00 4.55 O ATOM 0 H GLU A 42 -8.009 -2.988 7.346 1.00 0.48 H new ATOM 0 HA GLU A 42 -5.807 -3.275 7.039 1.00 0.74 H new ATOM 0 HB2 GLU A 42 -6.647 -5.476 8.268 1.00 0.99 H new ATOM 0 HB3 GLU A 42 -6.180 -6.236 6.759 1.00 0.99 H new ATOM 0 HG2 GLU A 42 -4.038 -6.220 7.478 1.00 2.24 H new ATOM 0 HG3 GLU A 42 -4.051 -4.475 7.324 1.00 2.24 H new ATOM 618 N LYS A 43 -6.779 -3.328 4.360 1.00 0.46 N ATOM 619 CA LYS A 43 -6.841 -3.472 2.924 1.00 0.47 C ATOM 620 C LYS A 43 -6.257 -2.206 2.356 1.00 0.34 C ATOM 621 O LYS A 43 -6.628 -1.102 2.770 1.00 0.52 O ATOM 622 CB LYS A 43 -8.256 -3.804 2.425 1.00 0.80 C ATOM 623 CG LYS A 43 -9.209 -2.607 2.363 1.00 1.32 C ATOM 624 CD LYS A 43 -9.134 -1.867 1.016 1.00 0.98 C ATOM 625 CE LYS A 43 -9.545 -0.412 1.248 1.00 0.61 C ATOM 626 NZ LYS A 43 -9.577 0.381 0.005 1.00 1.43 N ATOM 0 H LYS A 43 -7.293 -2.524 4.722 1.00 0.46 H new ATOM 0 HA LYS A 43 -6.262 -4.328 2.579 1.00 0.47 H new ATOM 0 HB2 LYS A 43 -8.182 -4.244 1.431 1.00 0.80 H new ATOM 0 HB3 LYS A 43 -8.688 -4.562 3.078 1.00 0.80 H new ATOM 0 HG2 LYS A 43 -10.230 -2.950 2.530 1.00 1.32 H new ATOM 0 HG3 LYS A 43 -8.970 -1.914 3.169 1.00 1.32 H new ATOM 0 HD2 LYS A 43 -8.123 -1.917 0.610 1.00 0.98 H new ATOM 0 HD3 LYS A 43 -9.794 -2.337 0.287 1.00 0.98 H new ATOM 0 HE2 LYS A 43 -10.530 -0.388 1.714 1.00 0.61 H new ATOM 0 HE3 LYS A 43 -8.850 0.049 1.949 1.00 0.61 H new ATOM 0 HZ1 LYS A 43 -8.909 1.174 0.082 1.00 1.43 H new ATOM 0 HZ2 LYS A 43 -9.308 -0.222 -0.798 1.00 1.43 H new ATOM 0 HZ3 LYS A 43 -10.537 0.751 -0.146 1.00 1.43 H new ATOM 640 N LEU A 44 -5.327 -2.377 1.425 1.00 0.27 N ATOM 641 CA LEU A 44 -4.639 -1.309 0.804 1.00 0.30 C ATOM 642 C LEU A 44 -5.276 -1.061 -0.533 1.00 0.29 C ATOM 643 O LEU A 44 -5.517 -2.017 -1.270 1.00 0.37 O ATOM 644 CB LEU A 44 -3.176 -1.743 0.607 1.00 0.37 C ATOM 645 CG LEU A 44 -2.168 -0.815 1.265 1.00 0.52 C ATOM 646 CD1 LEU A 44 -0.969 -0.565 0.353 1.00 0.56 C ATOM 647 CD2 LEU A 44 -2.783 0.543 1.521 1.00 1.16 C ATOM 0 H LEU A 44 -5.040 -3.296 1.089 1.00 0.27 H new ATOM 0 HA LEU A 44 -4.681 -0.402 1.407 1.00 0.30 H new ATOM 0 HB2 LEU A 44 -3.047 -2.748 1.009 1.00 0.37 H new ATOM 0 HB3 LEU A 44 -2.963 -1.797 -0.461 1.00 0.37 H new ATOM 0 HG LEU A 44 -1.862 -1.300 2.192 1.00 0.52 H new ATOM 0 HD11 LEU A 44 -0.266 0.102 0.851 1.00 0.56 H new ATOM 0 HD12 LEU A 44 -0.476 -1.512 0.132 1.00 0.56 H new ATOM 0 HD13 LEU A 44 -1.308 -0.107 -0.576 1.00 0.56 H new ATOM 0 HD21 LEU A 44 -2.046 1.193 1.992 1.00 1.16 H new ATOM 0 HD22 LEU A 44 -3.102 0.982 0.576 1.00 1.16 H new ATOM 0 HD23 LEU A 44 -3.645 0.434 2.180 1.00 1.16 H new ATOM 659 N VAL A 45 -5.491 0.212 -0.856 1.00 0.25 N ATOM 660 CA VAL A 45 -5.572 0.629 -2.233 1.00 0.25 C ATOM 661 C VAL A 45 -4.552 1.715 -2.517 1.00 0.33 C ATOM 662 O VAL A 45 -4.234 2.520 -1.645 1.00 0.59 O ATOM 663 CB VAL A 45 -7.007 1.031 -2.582 1.00 0.35 C ATOM 664 CG1 VAL A 45 -7.123 2.014 -3.751 1.00 0.71 C ATOM 665 CG2 VAL A 45 -7.711 -0.257 -2.961 1.00 0.59 C ATOM 0 H VAL A 45 -5.611 0.963 -0.177 1.00 0.25 H new ATOM 0 HA VAL A 45 -5.319 -0.205 -2.887 1.00 0.25 H new ATOM 0 HB VAL A 45 -7.441 1.545 -1.724 1.00 0.35 H new ATOM 0 HG11 VAL A 45 -8.173 2.244 -3.930 1.00 0.71 H new ATOM 0 HG12 VAL A 45 -6.586 2.931 -3.510 1.00 0.71 H new ATOM 0 HG13 VAL A 45 -6.692 1.567 -4.647 1.00 0.71 H new ATOM 0 HG21 VAL A 45 -8.747 -0.042 -3.223 1.00 0.59 H new ATOM 0 HG22 VAL A 45 -7.207 -0.710 -3.815 1.00 0.59 H new ATOM 0 HG23 VAL A 45 -7.686 -0.947 -2.118 1.00 0.59 H new ATOM 675 N VAL A 46 -4.049 1.718 -3.748 1.00 0.25 N ATOM 676 CA VAL A 46 -3.186 2.730 -4.305 1.00 0.22 C ATOM 677 C VAL A 46 -3.746 3.038 -5.688 1.00 0.20 C ATOM 678 O VAL A 46 -3.922 2.117 -6.483 1.00 0.27 O ATOM 679 CB VAL A 46 -1.765 2.163 -4.368 1.00 0.29 C ATOM 680 CG1 VAL A 46 -0.843 3.136 -5.099 1.00 0.38 C ATOM 681 CG2 VAL A 46 -1.256 1.882 -2.949 1.00 0.31 C ATOM 0 H VAL A 46 -4.249 0.970 -4.412 1.00 0.25 H new ATOM 0 HA VAL A 46 -3.146 3.645 -3.713 1.00 0.22 H new ATOM 0 HB VAL A 46 -1.774 1.225 -4.923 1.00 0.29 H new ATOM 0 HG11 VAL A 46 0.165 2.723 -5.138 1.00 0.38 H new ATOM 0 HG12 VAL A 46 -1.210 3.293 -6.113 1.00 0.38 H new ATOM 0 HG13 VAL A 46 -0.824 4.088 -4.568 1.00 0.38 H new ATOM 0 HG21 VAL A 46 -0.245 1.479 -2.998 1.00 0.31 H new ATOM 0 HG22 VAL A 46 -1.250 2.808 -2.375 1.00 0.31 H new ATOM 0 HG23 VAL A 46 -1.912 1.159 -2.464 1.00 0.31 H new ATOM 691 N ASP A 47 -4.032 4.308 -5.961 1.00 0.21 N ATOM 692 CA ASP A 47 -4.463 4.779 -7.263 1.00 0.22 C ATOM 693 C ASP A 47 -3.259 5.490 -7.888 1.00 0.23 C ATOM 694 O ASP A 47 -2.659 6.385 -7.277 1.00 0.38 O ATOM 695 CB ASP A 47 -5.713 5.657 -7.117 1.00 0.33 C ATOM 696 CG ASP A 47 -6.997 4.861 -6.863 1.00 1.15 C ATOM 697 OD1 ASP A 47 -7.650 4.472 -7.856 1.00 1.92 O ATOM 698 OD2 ASP A 47 -7.332 4.662 -5.675 1.00 2.33 O ATOM 0 H ASP A 47 -3.967 5.050 -5.264 1.00 0.21 H new ATOM 0 HA ASP A 47 -4.768 3.971 -7.927 1.00 0.22 H new ATOM 0 HB2 ASP A 47 -5.561 6.357 -6.295 1.00 0.33 H new ATOM 0 HB3 ASP A 47 -5.837 6.251 -8.023 1.00 0.33 H new ATOM 703 N ALA A 48 -2.823 4.997 -9.051 1.00 0.24 N ATOM 704 CA ALA A 48 -1.509 5.306 -9.603 1.00 0.29 C ATOM 705 C ALA A 48 -1.514 5.209 -11.122 1.00 0.40 C ATOM 706 O ALA A 48 -1.787 4.149 -11.685 1.00 0.78 O ATOM 707 CB ALA A 48 -0.467 4.339 -9.041 1.00 0.38 C ATOM 0 H ALA A 48 -3.377 4.370 -9.635 1.00 0.24 H new ATOM 0 HA ALA A 48 -1.258 6.328 -9.320 1.00 0.29 H new ATOM 0 HB1 ALA A 48 0.512 4.576 -9.458 1.00 0.38 H new ATOM 0 HB2 ALA A 48 -0.431 4.433 -7.956 1.00 0.38 H new ATOM 0 HB3 ALA A 48 -0.737 3.317 -9.308 1.00 0.38 H new ATOM 713 N ASP A 49 -1.153 6.301 -11.791 1.00 0.30 N ATOM 714 CA ASP A 49 -1.325 6.435 -13.228 1.00 0.40 C ATOM 715 C ASP A 49 -0.041 6.001 -13.932 1.00 0.44 C ATOM 716 O ASP A 49 0.550 6.779 -14.677 1.00 0.68 O ATOM 717 CB ASP A 49 -1.686 7.896 -13.533 1.00 0.66 C ATOM 718 CG ASP A 49 -3.115 8.254 -13.149 1.00 0.94 C ATOM 719 OD1 ASP A 49 -3.492 7.994 -11.984 1.00 2.33 O ATOM 720 OD2 ASP A 49 -3.810 8.780 -14.042 1.00 1.55 O ATOM 0 H ASP A 49 -0.732 7.118 -11.347 1.00 0.30 H new ATOM 0 HA ASP A 49 -2.129 5.796 -13.594 1.00 0.40 H new ATOM 0 HB2 ASP A 49 -0.998 8.552 -13.000 1.00 0.66 H new ATOM 0 HB3 ASP A 49 -1.545 8.084 -14.597 1.00 0.66 H new ATOM 725 N ASN A 50 0.398 4.757 -13.699 1.00 0.46 N ATOM 726 CA ASN A 50 1.632 4.231 -14.302 1.00 0.82 C ATOM 727 C ASN A 50 1.891 2.737 -14.057 1.00 1.17 C ATOM 728 O ASN A 50 2.547 2.122 -14.892 1.00 3.07 O ATOM 729 CB ASN A 50 2.882 5.031 -13.889 1.00 0.88 C ATOM 730 CG ASN A 50 3.348 4.709 -12.477 1.00 0.52 C ATOM 731 OD1 ASN A 50 4.522 4.441 -12.251 1.00 1.57 O ATOM 732 ND2 ASN A 50 2.446 4.756 -11.500 1.00 0.64 N ATOM 0 H ASN A 50 -0.085 4.093 -13.094 1.00 0.46 H new ATOM 0 HA ASN A 50 1.452 4.353 -15.370 1.00 0.82 H new ATOM 0 HB2 ASN A 50 3.690 4.821 -14.590 1.00 0.88 H new ATOM 0 HB3 ASN A 50 2.666 6.097 -13.961 1.00 0.88 H new ATOM 0 HD21 ASN A 50 2.726 4.567 -10.538 1.00 0.64 H new ATOM 0 HD22 ASN A 50 1.474 4.981 -11.713 1.00 0.64 H new ATOM 739 N ASP A 51 1.427 2.187 -12.924 1.00 1.11 N ATOM 740 CA ASP A 51 1.421 0.759 -12.576 1.00 0.87 C ATOM 741 C ASP A 51 2.702 0.388 -11.828 1.00 0.52 C ATOM 742 O ASP A 51 3.773 0.315 -12.424 1.00 0.62 O ATOM 743 CB ASP A 51 1.192 -0.194 -13.768 1.00 1.31 C ATOM 744 CG ASP A 51 -0.032 0.103 -14.624 1.00 3.45 C ATOM 745 OD1 ASP A 51 -0.682 1.146 -14.381 1.00 5.01 O ATOM 746 OD2 ASP A 51 -0.340 -0.757 -15.474 1.00 4.29 O ATOM 0 H ASP A 51 1.023 2.761 -12.184 1.00 1.11 H new ATOM 0 HA ASP A 51 0.556 0.620 -11.927 1.00 0.87 H new ATOM 0 HB2 ASP A 51 2.075 -0.166 -14.407 1.00 1.31 H new ATOM 0 HB3 ASP A 51 1.107 -1.211 -13.385 1.00 1.31 H new ATOM 751 N ILE A 52 2.603 0.157 -10.510 1.00 0.38 N ATOM 752 CA ILE A 52 3.767 0.061 -9.627 1.00 0.34 C ATOM 753 C ILE A 52 3.511 -0.916 -8.472 1.00 0.31 C ATOM 754 O ILE A 52 4.073 -0.764 -7.389 1.00 0.31 O ATOM 755 CB ILE A 52 4.205 1.474 -9.151 1.00 0.34 C ATOM 756 CG1 ILE A 52 3.049 2.455 -8.879 1.00 0.36 C ATOM 757 CG2 ILE A 52 5.150 2.108 -10.179 1.00 0.52 C ATOM 758 CD1 ILE A 52 2.236 2.116 -7.629 1.00 0.45 C ATOM 0 H ILE A 52 1.712 0.032 -10.030 1.00 0.38 H new ATOM 0 HA ILE A 52 4.604 -0.355 -10.188 1.00 0.34 H new ATOM 0 HB ILE A 52 4.702 1.306 -8.196 1.00 0.34 H new ATOM 0 HG12 ILE A 52 3.455 3.461 -8.776 1.00 0.36 H new ATOM 0 HG13 ILE A 52 2.384 2.467 -9.742 1.00 0.36 H new ATOM 0 HG21 ILE A 52 5.450 3.098 -9.835 1.00 0.52 H new ATOM 0 HG22 ILE A 52 6.034 1.481 -10.296 1.00 0.52 H new ATOM 0 HG23 ILE A 52 4.638 2.197 -11.137 1.00 0.52 H new ATOM 0 HD11 ILE A 52 1.440 2.850 -7.502 1.00 0.45 H new ATOM 0 HD12 ILE A 52 1.800 1.123 -7.737 1.00 0.45 H new ATOM 0 HD13 ILE A 52 2.888 2.133 -6.755 1.00 0.45 H new ATOM 770 N ARG A 53 2.696 -1.955 -8.700 1.00 0.31 N ATOM 771 CA ARG A 53 2.312 -2.889 -7.638 1.00 0.37 C ATOM 772 C ARG A 53 3.546 -3.464 -6.957 1.00 0.27 C ATOM 773 O ARG A 53 3.655 -3.435 -5.735 1.00 0.29 O ATOM 774 CB ARG A 53 1.486 -4.084 -8.128 1.00 0.54 C ATOM 775 CG ARG A 53 0.400 -3.860 -9.184 1.00 1.05 C ATOM 776 CD ARG A 53 -0.953 -3.573 -8.577 1.00 0.71 C ATOM 777 NE ARG A 53 -2.053 -4.205 -9.319 1.00 1.81 N ATOM 778 CZ ARG A 53 -2.941 -5.034 -8.740 1.00 2.70 C ATOM 779 NH1 ARG A 53 -3.211 -4.959 -7.431 1.00 4.07 N ATOM 780 NH2 ARG A 53 -3.542 -5.984 -9.456 1.00 3.32 N ATOM 0 H ARG A 53 2.291 -2.168 -9.612 1.00 0.31 H new ATOM 0 HA ARG A 53 1.702 -2.296 -6.957 1.00 0.37 H new ATOM 0 HB2 ARG A 53 2.182 -4.823 -8.525 1.00 0.54 H new ATOM 0 HB3 ARG A 53 1.009 -4.532 -7.257 1.00 0.54 H new ATOM 0 HG2 ARG A 53 0.689 -3.028 -9.826 1.00 1.05 H new ATOM 0 HG3 ARG A 53 0.329 -4.743 -9.819 1.00 1.05 H new ATOM 0 HD2 ARG A 53 -0.966 -3.926 -7.546 1.00 0.71 H new ATOM 0 HD3 ARG A 53 -1.112 -2.495 -8.547 1.00 0.71 H new ATOM 0 HE ARG A 53 -2.147 -4.007 -10.315 1.00 1.81 H new ATOM 0 HH11 ARG A 53 -2.740 -4.264 -6.852 1.00 4.07 H new ATOM 0 HH12 ARG A 53 -3.888 -5.597 -7.012 1.00 4.07 H new ATOM 0 HH21 ARG A 53 -3.330 -6.086 -10.448 1.00 3.32 H new ATOM 0 HH22 ARG A 53 -4.214 -6.609 -9.011 1.00 3.32 H new ATOM 794 N ALA A 54 4.466 -3.982 -7.773 1.00 0.26 N ATOM 795 CA ALA A 54 5.698 -4.589 -7.312 1.00 0.27 C ATOM 796 C ALA A 54 6.515 -3.580 -6.516 1.00 0.24 C ATOM 797 O ALA A 54 7.211 -3.946 -5.572 1.00 0.24 O ATOM 798 CB ALA A 54 6.498 -5.087 -8.517 1.00 0.32 C ATOM 0 H ALA A 54 4.366 -3.987 -8.788 1.00 0.26 H new ATOM 0 HA ALA A 54 5.465 -5.432 -6.662 1.00 0.27 H new ATOM 0 HB1 ALA A 54 7.426 -5.544 -8.174 1.00 0.32 H new ATOM 0 HB2 ALA A 54 5.911 -5.824 -9.064 1.00 0.32 H new ATOM 0 HB3 ALA A 54 6.728 -4.247 -9.173 1.00 0.32 H new ATOM 804 N GLN A 55 6.442 -2.302 -6.899 1.00 0.24 N ATOM 805 CA GLN A 55 7.210 -1.275 -6.235 1.00 0.23 C ATOM 806 C GLN A 55 6.593 -0.990 -4.871 1.00 0.22 C ATOM 807 O GLN A 55 7.312 -0.887 -3.876 1.00 0.25 O ATOM 808 CB GLN A 55 7.333 -0.049 -7.149 1.00 0.28 C ATOM 809 CG GLN A 55 8.601 0.761 -6.850 1.00 0.44 C ATOM 810 CD GLN A 55 8.794 1.913 -7.836 1.00 1.41 C ATOM 811 OE1 GLN A 55 8.829 3.076 -7.451 1.00 2.99 O ATOM 812 NE2 GLN A 55 8.927 1.604 -9.123 1.00 0.92 N ATOM 0 H GLN A 55 5.857 -1.966 -7.664 1.00 0.24 H new ATOM 0 HA GLN A 55 8.232 -1.603 -6.044 1.00 0.23 H new ATOM 0 HB2 GLN A 55 7.345 -0.372 -8.190 1.00 0.28 H new ATOM 0 HB3 GLN A 55 6.457 0.587 -7.023 1.00 0.28 H new ATOM 0 HG2 GLN A 55 8.546 1.158 -5.836 1.00 0.44 H new ATOM 0 HG3 GLN A 55 9.469 0.102 -6.888 1.00 0.44 H new ATOM 0 HE21 GLN A 55 8.894 0.629 -9.419 1.00 0.92 H new ATOM 0 HE22 GLN A 55 9.062 2.343 -9.814 1.00 0.92 H new ATOM 821 N VAL A 56 5.258 -0.924 -4.808 1.00 0.22 N ATOM 822 CA VAL A 56 4.603 -0.702 -3.539 1.00 0.21 C ATOM 823 C VAL A 56 4.871 -1.900 -2.628 1.00 0.21 C ATOM 824 O VAL A 56 5.293 -1.733 -1.486 1.00 0.23 O ATOM 825 CB VAL A 56 3.107 -0.524 -3.764 1.00 0.27 C ATOM 826 CG1 VAL A 56 2.385 -0.549 -2.413 1.00 0.37 C ATOM 827 CG2 VAL A 56 2.860 0.799 -4.482 1.00 0.47 C ATOM 0 H VAL A 56 4.633 -1.020 -5.608 1.00 0.22 H new ATOM 0 HA VAL A 56 4.992 0.200 -3.066 1.00 0.21 H new ATOM 0 HB VAL A 56 2.721 -1.335 -4.382 1.00 0.27 H new ATOM 0 HG11 VAL A 56 1.314 -0.422 -2.570 1.00 0.37 H new ATOM 0 HG12 VAL A 56 2.568 -1.504 -1.920 1.00 0.37 H new ATOM 0 HG13 VAL A 56 2.758 0.261 -1.786 1.00 0.37 H new ATOM 0 HG21 VAL A 56 1.790 0.930 -4.645 1.00 0.47 H new ATOM 0 HG22 VAL A 56 3.238 1.620 -3.872 1.00 0.47 H new ATOM 0 HG23 VAL A 56 3.375 0.793 -5.442 1.00 0.47 H new ATOM 837 N GLU A 57 4.622 -3.112 -3.137 1.00 0.23 N ATOM 838 CA GLU A 57 4.974 -4.335 -2.436 1.00 0.27 C ATOM 839 C GLU A 57 6.391 -4.265 -1.910 1.00 0.31 C ATOM 840 O GLU A 57 6.555 -4.346 -0.706 1.00 0.36 O ATOM 841 CB GLU A 57 4.773 -5.560 -3.317 1.00 0.39 C ATOM 842 CG GLU A 57 5.341 -6.836 -2.681 1.00 0.43 C ATOM 843 CD GLU A 57 4.893 -8.101 -3.395 1.00 1.14 C ATOM 844 OE1 GLU A 57 4.393 -7.969 -4.532 1.00 2.24 O ATOM 845 OE2 GLU A 57 5.066 -9.173 -2.775 1.00 2.17 O ATOM 0 H GLU A 57 4.174 -3.264 -4.041 1.00 0.23 H new ATOM 0 HA GLU A 57 4.302 -4.434 -1.583 1.00 0.27 H new ATOM 0 HB2 GLU A 57 3.709 -5.696 -3.509 1.00 0.39 H new ATOM 0 HB3 GLU A 57 5.252 -5.393 -4.282 1.00 0.39 H new ATOM 0 HG2 GLU A 57 6.430 -6.786 -2.689 1.00 0.43 H new ATOM 0 HG3 GLU A 57 5.031 -6.885 -1.637 1.00 0.43 H new ATOM 852 N SER A 58 7.401 -4.098 -2.766 1.00 0.31 N ATOM 853 CA SER A 58 8.791 -4.033 -2.329 1.00 0.37 C ATOM 854 C SER A 58 8.935 -3.090 -1.128 1.00 0.37 C ATOM 855 O SER A 58 9.510 -3.454 -0.099 1.00 0.39 O ATOM 856 CB SER A 58 9.677 -3.608 -3.509 1.00 0.41 C ATOM 857 OG SER A 58 11.046 -3.680 -3.164 1.00 0.68 O ATOM 0 H SER A 58 7.277 -4.005 -3.774 1.00 0.31 H new ATOM 0 HA SER A 58 9.119 -5.018 -1.998 1.00 0.37 H new ATOM 0 HB2 SER A 58 9.480 -4.251 -4.367 1.00 0.41 H new ATOM 0 HB3 SER A 58 9.427 -2.590 -3.809 1.00 0.41 H new ATOM 0 HG SER A 58 11.591 -3.407 -3.931 1.00 0.68 H new ATOM 863 N ALA A 59 8.355 -1.891 -1.238 1.00 0.35 N ATOM 864 CA ALA A 59 8.387 -0.913 -0.165 1.00 0.33 C ATOM 865 C ALA A 59 7.741 -1.436 1.123 1.00 0.32 C ATOM 866 O ALA A 59 8.304 -1.280 2.201 1.00 0.36 O ATOM 867 CB ALA A 59 7.681 0.357 -0.624 1.00 0.29 C ATOM 0 H ALA A 59 7.855 -1.580 -2.071 1.00 0.35 H new ATOM 0 HA ALA A 59 9.432 -0.704 0.065 1.00 0.33 H new ATOM 0 HB1 ALA A 59 7.702 1.095 0.178 1.00 0.29 H new ATOM 0 HB2 ALA A 59 8.189 0.759 -1.501 1.00 0.29 H new ATOM 0 HB3 ALA A 59 6.646 0.127 -0.878 1.00 0.29 H new ATOM 873 N LEU A 60 6.550 -2.027 1.035 1.00 0.31 N ATOM 874 CA LEU A 60 5.787 -2.495 2.186 1.00 0.32 C ATOM 875 C LEU A 60 6.438 -3.720 2.826 1.00 0.30 C ATOM 876 O LEU A 60 6.523 -3.839 4.050 1.00 0.31 O ATOM 877 CB LEU A 60 4.357 -2.788 1.725 1.00 0.31 C ATOM 878 CG LEU A 60 3.583 -1.495 1.472 1.00 0.49 C ATOM 879 CD1 LEU A 60 2.279 -1.779 0.733 1.00 0.92 C ATOM 880 CD2 LEU A 60 3.242 -0.758 2.769 1.00 1.16 C ATOM 0 H LEU A 60 6.082 -2.196 0.145 1.00 0.31 H new ATOM 0 HA LEU A 60 5.770 -1.724 2.956 1.00 0.32 H new ATOM 0 HB2 LEU A 60 4.381 -3.385 0.813 1.00 0.31 H new ATOM 0 HB3 LEU A 60 3.843 -3.381 2.481 1.00 0.31 H new ATOM 0 HG LEU A 60 4.236 -0.865 0.868 1.00 0.49 H new ATOM 0 HD11 LEU A 60 1.745 -0.844 0.564 1.00 0.92 H new ATOM 0 HD12 LEU A 60 2.499 -2.249 -0.225 1.00 0.92 H new ATOM 0 HD13 LEU A 60 1.660 -2.447 1.331 1.00 0.92 H new ATOM 0 HD21 LEU A 60 2.692 0.154 2.536 1.00 1.16 H new ATOM 0 HD22 LEU A 60 2.629 -1.400 3.402 1.00 1.16 H new ATOM 0 HD23 LEU A 60 4.162 -0.503 3.295 1.00 1.16 H new ATOM 892 N GLN A 61 6.940 -4.616 1.982 1.00 0.32 N ATOM 893 CA GLN A 61 7.778 -5.727 2.411 1.00 0.42 C ATOM 894 C GLN A 61 8.953 -5.185 3.224 1.00 0.45 C ATOM 895 O GLN A 61 9.191 -5.640 4.340 1.00 0.53 O ATOM 896 CB GLN A 61 8.226 -6.568 1.200 1.00 0.47 C ATOM 897 CG GLN A 61 7.757 -8.029 1.289 1.00 0.55 C ATOM 898 CD GLN A 61 7.464 -8.600 -0.096 1.00 1.24 C ATOM 899 OE1 GLN A 61 8.366 -8.733 -0.917 1.00 2.60 O ATOM 900 NE2 GLN A 61 6.199 -8.914 -0.358 1.00 0.82 N ATOM 0 H GLN A 61 6.775 -4.590 0.976 1.00 0.32 H new ATOM 0 HA GLN A 61 7.210 -6.398 3.055 1.00 0.42 H new ATOM 0 HB2 GLN A 61 7.835 -6.120 0.287 1.00 0.47 H new ATOM 0 HB3 GLN A 61 9.313 -6.543 1.127 1.00 0.47 H new ATOM 0 HG2 GLN A 61 8.523 -8.630 1.779 1.00 0.55 H new ATOM 0 HG3 GLN A 61 6.861 -8.089 1.907 1.00 0.55 H new ATOM 0 HE21 GLN A 61 5.483 -8.786 0.357 1.00 0.82 H new ATOM 0 HE22 GLN A 61 5.944 -9.283 -1.274 1.00 0.82 H new ATOM 909 N LYS A 62 9.657 -4.177 2.696 1.00 0.43 N ATOM 910 CA LYS A 62 10.744 -3.534 3.424 1.00 0.50 C ATOM 911 C LYS A 62 10.240 -2.886 4.721 1.00 0.43 C ATOM 912 O LYS A 62 10.900 -2.986 5.752 1.00 0.48 O ATOM 913 CB LYS A 62 11.453 -2.520 2.518 1.00 0.61 C ATOM 914 CG LYS A 62 12.717 -1.964 3.187 1.00 1.42 C ATOM 915 CD LYS A 62 13.346 -0.882 2.303 1.00 1.83 C ATOM 916 CE LYS A 62 14.597 -0.311 2.985 1.00 3.00 C ATOM 917 NZ LYS A 62 15.204 0.784 2.201 1.00 4.03 N ATOM 0 H LYS A 62 9.489 -3.793 1.766 1.00 0.43 H new ATOM 0 HA LYS A 62 11.469 -4.295 3.714 1.00 0.50 H new ATOM 0 HB2 LYS A 62 11.718 -2.996 1.574 1.00 0.61 H new ATOM 0 HB3 LYS A 62 10.773 -1.701 2.283 1.00 0.61 H new ATOM 0 HG2 LYS A 62 12.469 -1.548 4.163 1.00 1.42 H new ATOM 0 HG3 LYS A 62 13.433 -2.769 3.356 1.00 1.42 H new ATOM 0 HD2 LYS A 62 13.610 -1.302 1.332 1.00 1.83 H new ATOM 0 HD3 LYS A 62 12.625 -0.085 2.120 1.00 1.83 H new ATOM 0 HE2 LYS A 62 14.333 0.056 3.977 1.00 3.00 H new ATOM 0 HE3 LYS A 62 15.329 -1.106 3.124 1.00 3.00 H new ATOM 0 HZ1 LYS A 62 16.046 1.141 2.697 1.00 4.03 H new ATOM 0 HZ2 LYS A 62 15.480 0.428 1.263 1.00 4.03 H new ATOM 0 HZ3 LYS A 62 14.515 1.555 2.090 1.00 4.03 H new ATOM 931 N ALA A 63 9.097 -2.195 4.667 1.00 0.35 N ATOM 932 CA ALA A 63 8.484 -1.552 5.825 1.00 0.34 C ATOM 933 C ALA A 63 8.223 -2.574 6.933 1.00 0.36 C ATOM 934 O ALA A 63 8.365 -2.254 8.112 1.00 0.44 O ATOM 935 CB ALA A 63 7.197 -0.831 5.420 1.00 0.35 C ATOM 0 H ALA A 63 8.568 -2.067 3.805 1.00 0.35 H new ATOM 0 HA ALA A 63 9.177 -0.806 6.216 1.00 0.34 H new ATOM 0 HB1 ALA A 63 6.754 -0.358 6.296 1.00 0.35 H new ATOM 0 HB2 ALA A 63 7.426 -0.071 4.673 1.00 0.35 H new ATOM 0 HB3 ALA A 63 6.493 -1.550 5.002 1.00 0.35 H new ATOM 941 N GLY A 64 7.870 -3.802 6.541 1.00 0.41 N ATOM 942 CA GLY A 64 7.890 -4.968 7.409 1.00 0.57 C ATOM 943 C GLY A 64 6.501 -5.568 7.569 1.00 0.59 C ATOM 944 O GLY A 64 6.095 -5.872 8.689 1.00 0.81 O ATOM 0 H GLY A 64 7.558 -4.010 5.593 1.00 0.41 H new ATOM 0 HA2 GLY A 64 8.566 -5.718 6.998 1.00 0.57 H new ATOM 0 HA3 GLY A 64 8.281 -4.688 8.387 1.00 0.57 H new ATOM 948 N TYR A 65 5.778 -5.756 6.460 1.00 0.46 N ATOM 949 CA TYR A 65 4.473 -6.407 6.460 1.00 0.55 C ATOM 950 C TYR A 65 4.396 -7.348 5.263 1.00 0.47 C ATOM 951 O TYR A 65 5.020 -7.083 4.236 1.00 0.83 O ATOM 952 CB TYR A 65 3.346 -5.366 6.391 1.00 0.69 C ATOM 953 CG TYR A 65 3.619 -4.068 7.127 1.00 0.74 C ATOM 954 CD1 TYR A 65 3.532 -4.025 8.530 1.00 2.05 C ATOM 955 CD2 TYR A 65 3.922 -2.896 6.408 1.00 1.63 C ATOM 956 CE1 TYR A 65 3.684 -2.803 9.208 1.00 2.00 C ATOM 957 CE2 TYR A 65 4.055 -1.671 7.085 1.00 1.71 C ATOM 958 CZ TYR A 65 3.926 -1.624 8.483 1.00 0.79 C ATOM 959 OH TYR A 65 4.008 -0.428 9.133 1.00 0.90 O ATOM 0 H TYR A 65 6.087 -5.458 5.535 1.00 0.46 H new ATOM 0 HA TYR A 65 4.350 -6.972 7.384 1.00 0.55 H new ATOM 0 HB2 TYR A 65 3.149 -5.137 5.344 1.00 0.69 H new ATOM 0 HB3 TYR A 65 2.437 -5.811 6.797 1.00 0.69 H new ATOM 0 HD1 TYR A 65 3.348 -4.932 9.087 1.00 2.05 H new ATOM 0 HD2 TYR A 65 4.052 -2.938 5.337 1.00 1.63 H new ATOM 0 HE1 TYR A 65 3.615 -2.770 10.285 1.00 2.00 H new ATOM 0 HE2 TYR A 65 4.256 -0.766 6.530 1.00 1.71 H new ATOM 0 HH TYR A 65 3.518 -0.482 9.980 1.00 0.90 H new ATOM 969 N SER A 66 3.632 -8.436 5.375 1.00 0.54 N ATOM 970 CA SER A 66 3.416 -9.371 4.289 1.00 0.50 C ATOM 971 C SER A 66 2.076 -9.037 3.640 1.00 0.42 C ATOM 972 O SER A 66 1.033 -9.177 4.277 1.00 0.67 O ATOM 973 CB SER A 66 3.440 -10.792 4.860 1.00 0.68 C ATOM 974 OG SER A 66 2.858 -10.817 6.154 1.00 1.38 O ATOM 0 H SER A 66 3.144 -8.688 6.235 1.00 0.54 H new ATOM 0 HA SER A 66 4.194 -9.301 3.529 1.00 0.50 H new ATOM 0 HB2 SER A 66 2.897 -11.466 4.197 1.00 0.68 H new ATOM 0 HB3 SER A 66 4.467 -11.153 4.910 1.00 0.68 H new ATOM 0 HG SER A 66 2.879 -11.732 6.505 1.00 1.38 H new ATOM 980 N LEU A 67 2.105 -8.596 2.378 1.00 0.43 N ATOM 981 CA LEU A 67 0.921 -8.515 1.538 1.00 0.38 C ATOM 982 C LEU A 67 0.947 -9.608 0.483 1.00 0.37 C ATOM 983 O LEU A 67 1.920 -10.353 0.363 1.00 0.39 O ATOM 984 CB LEU A 67 0.752 -7.124 0.899 1.00 0.34 C ATOM 985 CG LEU A 67 1.964 -6.558 0.160 1.00 0.38 C ATOM 986 CD1 LEU A 67 2.058 -7.177 -1.232 1.00 0.78 C ATOM 987 CD2 LEU A 67 1.748 -5.045 0.116 1.00 0.78 C ATOM 0 H LEU A 67 2.959 -8.285 1.915 1.00 0.43 H new ATOM 0 HA LEU A 67 0.052 -8.669 2.178 1.00 0.38 H new ATOM 0 HB2 LEU A 67 -0.083 -7.170 0.199 1.00 0.34 H new ATOM 0 HB3 LEU A 67 0.472 -6.421 1.683 1.00 0.34 H new ATOM 0 HG LEU A 67 2.908 -6.789 0.654 1.00 0.38 H new ATOM 0 HD11 LEU A 67 2.924 -6.769 -1.754 1.00 0.78 H new ATOM 0 HD12 LEU A 67 2.164 -8.258 -1.143 1.00 0.78 H new ATOM 0 HD13 LEU A 67 1.154 -6.946 -1.795 1.00 0.78 H new ATOM 0 HD21 LEU A 67 2.583 -4.573 -0.402 1.00 0.78 H new ATOM 0 HD22 LEU A 67 0.821 -4.825 -0.414 1.00 0.78 H new ATOM 0 HD23 LEU A 67 1.686 -4.657 1.133 1.00 0.78 H new ATOM 999 N ARG A 68 -0.128 -9.672 -0.299 1.00 0.45 N ATOM 1000 CA ARG A 68 -0.141 -10.285 -1.607 1.00 0.56 C ATOM 1001 C ARG A 68 -0.730 -9.204 -2.507 1.00 0.68 C ATOM 1002 O ARG A 68 -1.561 -8.414 -2.041 1.00 1.10 O ATOM 1003 CB ARG A 68 -1.024 -11.539 -1.624 1.00 0.70 C ATOM 1004 CG ARG A 68 -0.789 -12.502 -0.443 1.00 0.53 C ATOM 1005 CD ARG A 68 -0.450 -13.918 -0.915 1.00 1.40 C ATOM 1006 NE ARG A 68 0.920 -13.972 -1.452 1.00 2.71 N ATOM 1007 CZ ARG A 68 1.481 -15.053 -2.015 1.00 3.48 C ATOM 1008 NH1 ARG A 68 0.752 -16.159 -2.201 1.00 3.43 N ATOM 1009 NH2 ARG A 68 2.769 -15.028 -2.379 1.00 4.85 N ATOM 0 H ARG A 68 -1.032 -9.287 -0.026 1.00 0.45 H new ATOM 0 HA ARG A 68 0.849 -10.613 -1.923 1.00 0.56 H new ATOM 0 HB2 ARG A 68 -2.070 -11.232 -1.623 1.00 0.70 H new ATOM 0 HB3 ARG A 68 -0.851 -12.078 -2.556 1.00 0.70 H new ATOM 0 HG2 ARG A 68 0.023 -12.123 0.178 1.00 0.53 H new ATOM 0 HG3 ARG A 68 -1.681 -12.532 0.183 1.00 0.53 H new ATOM 0 HD2 ARG A 68 -0.549 -14.617 -0.085 1.00 1.40 H new ATOM 0 HD3 ARG A 68 -1.159 -14.231 -1.681 1.00 1.40 H new ATOM 0 HE ARG A 68 1.485 -13.125 -1.391 1.00 2.71 H new ATOM 0 HH11 ARG A 68 -0.227 -16.179 -1.915 1.00 3.43 H new ATOM 0 HH12 ARG A 68 1.175 -16.983 -2.629 1.00 3.43 H new ATOM 0 HH21 ARG A 68 3.325 -14.186 -2.228 1.00 4.85 H new ATOM 0 HH22 ARG A 68 3.194 -15.851 -2.807 1.00 4.85 H new ATOM 1023 N ASP A 69 -0.298 -9.147 -3.762 1.00 0.50 N ATOM 1024 CA ASP A 69 -0.884 -8.305 -4.767 1.00 0.55 C ATOM 1025 C ASP A 69 -2.294 -8.815 -5.012 1.00 0.52 C ATOM 1026 O ASP A 69 -2.504 -9.993 -5.297 1.00 0.84 O ATOM 1027 CB ASP A 69 -0.052 -8.358 -6.057 1.00 0.78 C ATOM 1028 CG ASP A 69 0.166 -9.779 -6.577 1.00 1.66 C ATOM 1029 OD1 ASP A 69 0.605 -10.621 -5.758 1.00 2.80 O ATOM 1030 OD2 ASP A 69 -0.096 -9.986 -7.781 1.00 2.46 O ATOM 0 H ASP A 69 0.487 -9.702 -4.104 1.00 0.50 H new ATOM 0 HA ASP A 69 -0.908 -7.266 -4.440 1.00 0.55 H new ATOM 0 HB2 ASP A 69 -0.550 -7.769 -6.827 1.00 0.78 H new ATOM 0 HB3 ASP A 69 0.917 -7.892 -5.876 1.00 0.78 H new ATOM 1035 N GLU A 70 -3.266 -7.925 -4.841 1.00 0.44 N ATOM 1036 CA GLU A 70 -4.657 -8.241 -5.110 1.00 0.47 C ATOM 1037 C GLU A 70 -5.008 -7.930 -6.562 1.00 0.55 C ATOM 1038 O GLU A 70 -4.170 -7.423 -7.312 1.00 0.67 O ATOM 1039 CB GLU A 70 -5.589 -7.529 -4.120 1.00 0.55 C ATOM 1040 CG GLU A 70 -6.177 -8.532 -3.142 1.00 0.63 C ATOM 1041 CD GLU A 70 -7.309 -9.358 -3.726 1.00 1.31 C ATOM 1042 OE1 GLU A 70 -7.827 -8.938 -4.789 1.00 2.14 O ATOM 1043 OE2 GLU A 70 -7.619 -10.388 -3.078 1.00 2.53 O ATOM 0 H GLU A 70 -3.110 -6.972 -4.514 1.00 0.44 H new ATOM 0 HA GLU A 70 -4.803 -9.311 -4.963 1.00 0.47 H new ATOM 0 HB2 GLU A 70 -5.038 -6.761 -3.578 1.00 0.55 H new ATOM 0 HB3 GLU A 70 -6.390 -7.025 -4.661 1.00 0.55 H new ATOM 0 HG2 GLU A 70 -5.387 -9.202 -2.803 1.00 0.63 H new ATOM 0 HG3 GLU A 70 -6.542 -7.999 -2.264 1.00 0.63 H new ATOM 1050 N GLN A 71 -6.258 -8.163 -6.970 1.00 0.63 N ATOM 1051 CA GLN A 71 -6.698 -7.655 -8.268 1.00 0.59 C ATOM 1052 C GLN A 71 -6.675 -6.115 -8.293 1.00 0.56 C ATOM 1053 O GLN A 71 -6.334 -5.466 -7.298 1.00 0.67 O ATOM 1054 CB GLN A 71 -8.011 -8.300 -8.749 1.00 0.66 C ATOM 1055 CG GLN A 71 -9.175 -8.347 -7.755 1.00 1.79 C ATOM 1056 CD GLN A 71 -9.465 -6.985 -7.148 1.00 3.21 C ATOM 1057 OE1 GLN A 71 -9.961 -6.088 -7.819 1.00 4.45 O ATOM 1058 NE2 GLN A 71 -9.129 -6.803 -5.880 1.00 3.77 N ATOM 0 H GLN A 71 -6.960 -8.681 -6.441 1.00 0.63 H new ATOM 0 HA GLN A 71 -5.975 -7.969 -9.021 1.00 0.59 H new ATOM 0 HB2 GLN A 71 -8.346 -7.762 -9.636 1.00 0.66 H new ATOM 0 HB3 GLN A 71 -7.791 -9.321 -9.060 1.00 0.66 H new ATOM 0 HG2 GLN A 71 -10.068 -8.715 -8.260 1.00 1.79 H new ATOM 0 HG3 GLN A 71 -8.943 -9.056 -6.960 1.00 1.79 H new ATOM 0 HE21 GLN A 71 -8.718 -7.569 -5.346 1.00 3.77 H new ATOM 0 HE22 GLN A 71 -9.281 -5.897 -5.437 1.00 3.77 H new