USER MOD reduce.3.24.130724 H: found=0, std=0, add=482, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 483 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 67 ASN : amide:sc= -2.02! K(o=-2!,f=-0.94) USER MOD Set 1.2: A 72 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= -0.201 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -3.84! X(o=-3.8!,f=-3.9) USER MOD Single : A 31 ASN : amide:sc= -0.229 X(o=-0.23,f=-0.083) USER MOD Single : A 33 SER OG : rot 140:sc= 0.824 USER MOD Single : A 35 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0484) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 179:sc= -2.72! (180deg=-2.83!) USER MOD Single : A 48 HIS : no HD1:sc= -1.43 K(o=-1.4,f=-0.57) USER MOD Single : A 57 ASN : amide:sc= -0.165 X(o=-0.17,f=-0.087) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 79:sc= 1.23 USER MOD Single : A 68 SER OG : rot 95:sc= 0.565 USER MOD Single : A 70 THR OG1 : rot 152:sc= 1.85 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N TYR A 12 -10.825 2.102 1.614 1.00 0.44 N ATOM 23 CA TYR A 12 -11.251 1.786 2.970 1.00 0.37 C ATOM 24 C TYR A 12 -10.175 0.981 3.679 1.00 0.37 C ATOM 25 O TYR A 12 -9.048 0.873 3.189 1.00 0.41 O ATOM 26 CB TYR A 12 -12.521 0.960 2.932 1.00 0.41 C ATOM 27 CG TYR A 12 -13.467 1.343 1.832 1.00 0.47 C ATOM 28 CD1 TYR A 12 -14.426 2.315 2.028 1.00 0.56 C ATOM 29 CD2 TYR A 12 -13.384 0.733 0.594 1.00 0.57 C ATOM 30 CE1 TYR A 12 -15.288 2.673 1.012 1.00 0.64 C ATOM 31 CE2 TYR A 12 -14.231 1.078 -0.426 1.00 0.67 C ATOM 32 CZ TYR A 12 -15.187 2.051 -0.217 1.00 0.66 C ATOM 33 OH TYR A 12 -16.043 2.401 -1.235 1.00 0.79 O ATOM 0 HA TYR A 12 -11.428 2.720 3.503 1.00 0.37 H new ATOM 0 HB2 TYR A 12 -12.255 -0.091 2.819 1.00 0.41 H new ATOM 0 HB3 TYR A 12 -13.034 1.058 3.889 1.00 0.41 H new ATOM 0 HD1 TYR A 12 -14.503 2.802 2.989 1.00 0.56 H new ATOM 0 HD2 TYR A 12 -12.638 -0.030 0.428 1.00 0.57 H new ATOM 0 HE1 TYR A 12 -16.036 3.434 1.177 1.00 0.64 H new ATOM 0 HE2 TYR A 12 -14.151 0.592 -1.387 1.00 0.67 H new ATOM 0 HH TYR A 12 -15.837 1.870 -2.033 1.00 0.79 H new ATOM 43 N ARG A 13 -10.536 0.405 4.817 1.00 0.38 N ATOM 44 CA ARG A 13 -9.705 -0.586 5.478 1.00 0.40 C ATOM 45 C ARG A 13 -10.557 -1.443 6.404 1.00 0.54 C ATOM 46 O ARG A 13 -11.491 -0.944 7.027 1.00 0.76 O ATOM 47 CB ARG A 13 -8.587 0.077 6.273 1.00 0.49 C ATOM 48 CG ARG A 13 -7.644 -0.924 6.919 1.00 0.61 C ATOM 49 CD ARG A 13 -6.617 -0.240 7.791 1.00 0.36 C ATOM 50 NE ARG A 13 -7.153 0.080 9.114 1.00 0.97 N ATOM 51 CZ ARG A 13 -7.342 1.317 9.578 1.00 0.99 C ATOM 52 NH1 ARG A 13 -7.068 2.376 8.822 1.00 1.29 N ATOM 53 NH2 ARG A 13 -7.820 1.494 10.801 1.00 1.67 N ATOM 0 H ARG A 13 -11.408 0.611 5.304 1.00 0.38 H new ATOM 0 HA ARG A 13 -9.253 -1.216 4.712 1.00 0.40 H new ATOM 0 HB2 ARG A 13 -8.017 0.731 5.613 1.00 0.49 H new ATOM 0 HB3 ARG A 13 -9.024 0.708 7.047 1.00 0.49 H new ATOM 0 HG2 ARG A 13 -8.218 -1.631 7.518 1.00 0.61 H new ATOM 0 HG3 ARG A 13 -7.138 -1.500 6.144 1.00 0.61 H new ATOM 0 HD2 ARG A 13 -5.745 -0.885 7.899 1.00 0.36 H new ATOM 0 HD3 ARG A 13 -6.279 0.675 7.305 1.00 0.36 H new ATOM 0 HE ARG A 13 -7.400 -0.698 9.726 1.00 0.97 H new ATOM 0 HH11 ARG A 13 -6.709 2.248 7.876 1.00 1.29 H new ATOM 0 HH12 ARG A 13 -7.217 3.316 9.188 1.00 1.29 H new ATOM 0 HH21 ARG A 13 -8.042 0.687 11.384 1.00 1.67 H new ATOM 0 HH22 ARG A 13 -7.966 2.438 11.160 1.00 1.67 H new ATOM 67 N GLY A 14 -10.262 -2.737 6.455 1.00 0.54 N ATOM 68 CA GLY A 14 -10.944 -3.625 7.386 1.00 0.68 C ATOM 69 C GLY A 14 -12.309 -4.083 6.904 1.00 0.77 C ATOM 70 O GLY A 14 -12.728 -5.203 7.188 1.00 1.39 O ATOM 0 H GLY A 14 -9.562 -3.190 5.868 1.00 0.54 H new ATOM 0 HA2 GLY A 14 -10.319 -4.500 7.564 1.00 0.68 H new ATOM 0 HA3 GLY A 14 -11.058 -3.115 8.343 1.00 0.68 H new ATOM 74 N ARG A 15 -12.996 -3.221 6.167 1.00 0.70 N ATOM 75 CA ARG A 15 -14.368 -3.487 5.735 1.00 0.80 C ATOM 76 C ARG A 15 -14.429 -4.412 4.523 1.00 0.91 C ATOM 77 O ARG A 15 -15.161 -4.156 3.566 1.00 1.43 O ATOM 78 CB ARG A 15 -15.095 -2.160 5.455 1.00 0.84 C ATOM 79 CG ARG A 15 -14.333 -1.212 4.543 1.00 0.83 C ATOM 80 CD ARG A 15 -14.759 -1.338 3.087 1.00 0.65 C ATOM 81 NE ARG A 15 -16.141 -0.895 2.887 1.00 0.82 N ATOM 82 CZ ARG A 15 -16.871 -1.170 1.805 1.00 1.18 C ATOM 83 NH1 ARG A 15 -16.373 -1.919 0.832 1.00 1.85 N ATOM 84 NH2 ARG A 15 -18.109 -0.701 1.703 1.00 1.29 N ATOM 0 H ARG A 15 -12.625 -2.324 5.852 1.00 0.70 H new ATOM 0 HA ARG A 15 -14.875 -4.009 6.546 1.00 0.80 H new ATOM 0 HB2 ARG A 15 -16.064 -2.377 5.006 1.00 0.84 H new ATOM 0 HB3 ARG A 15 -15.288 -1.658 6.403 1.00 0.84 H new ATOM 0 HG2 ARG A 15 -14.490 -0.186 4.877 1.00 0.83 H new ATOM 0 HG3 ARG A 15 -13.265 -1.414 4.625 1.00 0.83 H new ATOM 0 HD2 ARG A 15 -14.093 -0.746 2.460 1.00 0.65 H new ATOM 0 HD3 ARG A 15 -14.659 -2.375 2.767 1.00 0.65 H new ATOM 0 HE ARG A 15 -16.574 -0.339 3.624 1.00 0.82 H new ATOM 0 HH11 ARG A 15 -15.426 -2.289 0.907 1.00 1.85 H new ATOM 0 HH12 ARG A 15 -16.937 -2.125 0.008 1.00 1.85 H new ATOM 0 HH21 ARG A 15 -18.502 -0.131 2.452 1.00 1.29 H new ATOM 0 HH22 ARG A 15 -18.667 -0.911 0.876 1.00 1.29 H new ATOM 98 N GLY A 16 -13.688 -5.505 4.579 1.00 0.78 N ATOM 99 CA GLY A 16 -13.647 -6.414 3.459 1.00 0.88 C ATOM 100 C GLY A 16 -12.942 -5.793 2.282 1.00 0.76 C ATOM 101 O GLY A 16 -13.246 -6.104 1.132 1.00 1.05 O ATOM 0 H GLY A 16 -13.116 -5.778 5.378 1.00 0.78 H new ATOM 0 HA2 GLY A 16 -13.136 -7.332 3.750 1.00 0.88 H new ATOM 0 HA3 GLY A 16 -14.662 -6.691 3.174 1.00 0.88 H new ATOM 105 N VAL A 17 -12.019 -4.886 2.581 1.00 0.43 N ATOM 106 CA VAL A 17 -11.296 -4.157 1.541 1.00 0.29 C ATOM 107 C VAL A 17 -10.650 -5.063 0.525 1.00 0.25 C ATOM 108 O VAL A 17 -9.961 -6.030 0.855 1.00 0.33 O ATOM 109 CB VAL A 17 -10.229 -3.203 2.097 1.00 0.23 C ATOM 110 CG1 VAL A 17 -10.866 -1.867 2.370 1.00 0.27 C ATOM 111 CG2 VAL A 17 -9.574 -3.780 3.345 1.00 0.26 C ATOM 0 H VAL A 17 -11.753 -4.637 3.534 1.00 0.43 H new ATOM 0 HA VAL A 17 -12.070 -3.568 1.049 1.00 0.29 H new ATOM 0 HB VAL A 17 -9.436 -3.073 1.361 1.00 0.23 H new ATOM 0 HG11 VAL A 17 -10.117 -1.181 2.766 1.00 0.27 H new ATOM 0 HG12 VAL A 17 -11.275 -1.463 1.444 1.00 0.27 H new ATOM 0 HG13 VAL A 17 -11.668 -1.988 3.098 1.00 0.27 H new ATOM 0 HG21 VAL A 17 -8.823 -3.083 3.717 1.00 0.26 H new ATOM 0 HG22 VAL A 17 -10.331 -3.941 4.112 1.00 0.26 H new ATOM 0 HG23 VAL A 17 -9.098 -4.730 3.100 1.00 0.26 H new ATOM 121 N ALA A 18 -10.891 -4.717 -0.715 1.00 0.25 N ATOM 122 CA ALA A 18 -10.304 -5.411 -1.835 1.00 0.27 C ATOM 123 C ALA A 18 -9.339 -4.489 -2.549 1.00 0.23 C ATOM 124 O ALA A 18 -8.592 -4.919 -3.429 1.00 0.25 O ATOM 125 CB ALA A 18 -11.382 -5.906 -2.788 1.00 0.35 C ATOM 0 H ALA A 18 -11.502 -3.943 -0.977 1.00 0.25 H new ATOM 0 HA ALA A 18 -9.760 -6.282 -1.469 1.00 0.27 H new ATOM 0 HB1 ALA A 18 -10.917 -6.426 -3.625 1.00 0.35 H new ATOM 0 HB2 ALA A 18 -12.048 -6.589 -2.261 1.00 0.35 H new ATOM 0 HB3 ALA A 18 -11.955 -5.057 -3.162 1.00 0.35 H new ATOM 131 N LEU A 19 -9.370 -3.208 -2.153 1.00 0.21 N ATOM 132 CA LEU A 19 -8.489 -2.191 -2.716 1.00 0.20 C ATOM 133 C LEU A 19 -8.644 -2.174 -4.245 1.00 0.25 C ATOM 134 O LEU A 19 -9.597 -2.753 -4.769 1.00 0.49 O ATOM 135 CB LEU A 19 -7.055 -2.481 -2.228 1.00 0.20 C ATOM 136 CG LEU A 19 -5.917 -1.633 -2.787 1.00 0.28 C ATOM 137 CD1 LEU A 19 -6.082 -0.190 -2.385 1.00 0.99 C ATOM 138 CD2 LEU A 19 -4.582 -2.162 -2.312 1.00 1.14 C ATOM 0 H LEU A 19 -10.005 -2.856 -1.437 1.00 0.21 H new ATOM 0 HA LEU A 19 -8.747 -1.187 -2.380 1.00 0.20 H new ATOM 0 HB2 LEU A 19 -7.045 -2.377 -1.143 1.00 0.20 H new ATOM 0 HB3 LEU A 19 -6.833 -3.525 -2.450 1.00 0.20 H new ATOM 0 HG LEU A 19 -5.948 -1.693 -3.875 1.00 0.28 H new ATOM 0 HD11 LEU A 19 -5.260 0.398 -2.794 1.00 0.99 H new ATOM 0 HD12 LEU A 19 -7.027 0.190 -2.772 1.00 0.99 H new ATOM 0 HD13 LEU A 19 -6.078 -0.112 -1.298 1.00 0.99 H new ATOM 0 HD21 LEU A 19 -3.781 -1.546 -2.720 1.00 1.14 H new ATOM 0 HD22 LEU A 19 -4.545 -2.131 -1.223 1.00 1.14 H new ATOM 0 HD23 LEU A 19 -4.457 -3.191 -2.650 1.00 1.14 H new ATOM 150 N THR A 20 -7.788 -1.483 -4.972 1.00 0.37 N ATOM 151 CA THR A 20 -7.857 -1.584 -6.413 1.00 0.37 C ATOM 152 C THR A 20 -7.233 -2.899 -6.867 1.00 0.35 C ATOM 153 O THR A 20 -6.593 -3.594 -6.071 1.00 0.44 O ATOM 154 CB THR A 20 -7.205 -0.394 -7.150 1.00 0.48 C ATOM 155 OG1 THR A 20 -7.382 -0.524 -8.566 1.00 0.88 O ATOM 156 CG2 THR A 20 -5.727 -0.288 -6.834 1.00 0.45 C ATOM 0 H THR A 20 -7.062 -0.867 -4.605 1.00 0.37 H new ATOM 0 HA THR A 20 -8.914 -1.558 -6.679 1.00 0.37 H new ATOM 0 HB THR A 20 -7.698 0.514 -6.803 1.00 0.48 H new ATOM 0 HG1 THR A 20 -6.965 0.238 -9.019 1.00 0.88 H new ATOM 0 HG21 THR A 20 -5.300 0.560 -7.370 1.00 0.45 H new ATOM 0 HG22 THR A 20 -5.594 -0.144 -5.762 1.00 0.45 H new ATOM 0 HG23 THR A 20 -5.222 -1.203 -7.143 1.00 0.45 H new ATOM 164 N ASP A 21 -7.419 -3.234 -8.129 1.00 0.35 N ATOM 165 CA ASP A 21 -6.966 -4.518 -8.657 1.00 0.37 C ATOM 166 C ASP A 21 -5.466 -4.679 -8.485 1.00 0.32 C ATOM 167 O ASP A 21 -5.000 -5.653 -7.893 1.00 0.37 O ATOM 168 CB ASP A 21 -7.323 -4.661 -10.138 1.00 0.44 C ATOM 169 CG ASP A 21 -8.812 -4.786 -10.374 1.00 1.28 C ATOM 170 OD1 ASP A 21 -9.327 -5.925 -10.374 1.00 1.65 O ATOM 171 OD2 ASP A 21 -9.470 -3.745 -10.577 1.00 2.15 O ATOM 0 H ASP A 21 -7.882 -2.637 -8.814 1.00 0.35 H new ATOM 0 HA ASP A 21 -7.476 -5.298 -8.091 1.00 0.37 H new ATOM 0 HB2 ASP A 21 -6.945 -3.796 -10.683 1.00 0.44 H new ATOM 0 HB3 ASP A 21 -6.821 -5.539 -10.545 1.00 0.44 H new ATOM 176 N ASP A 22 -4.718 -3.707 -8.985 1.00 0.29 N ATOM 177 CA ASP A 22 -3.267 -3.793 -8.993 1.00 0.28 C ATOM 178 C ASP A 22 -2.696 -3.719 -7.577 1.00 0.22 C ATOM 179 O ASP A 22 -2.103 -4.679 -7.105 1.00 0.22 O ATOM 180 CB ASP A 22 -2.678 -2.682 -9.866 1.00 0.38 C ATOM 181 CG ASP A 22 -1.196 -2.867 -10.136 1.00 1.06 C ATOM 182 OD1 ASP A 22 -0.833 -3.840 -10.829 1.00 1.01 O ATOM 183 OD2 ASP A 22 -0.394 -2.022 -9.692 1.00 2.05 O ATOM 0 H ASP A 22 -5.093 -2.849 -9.391 1.00 0.29 H new ATOM 0 HA ASP A 22 -2.989 -4.760 -9.412 1.00 0.28 H new ATOM 0 HB2 ASP A 22 -3.214 -2.650 -10.815 1.00 0.38 H new ATOM 0 HB3 ASP A 22 -2.836 -1.720 -9.378 1.00 0.38 H new ATOM 188 N GLU A 23 -2.911 -2.586 -6.904 1.00 0.23 N ATOM 189 CA GLU A 23 -2.323 -2.330 -5.578 1.00 0.24 C ATOM 190 C GLU A 23 -2.527 -3.483 -4.584 1.00 0.17 C ATOM 191 O GLU A 23 -1.626 -3.792 -3.810 1.00 0.17 O ATOM 192 CB GLU A 23 -2.865 -1.027 -4.980 1.00 0.34 C ATOM 193 CG GLU A 23 -2.570 0.196 -5.838 1.00 0.60 C ATOM 194 CD GLU A 23 -3.004 1.501 -5.196 1.00 1.17 C ATOM 195 OE1 GLU A 23 -4.216 1.796 -5.171 1.00 2.01 O ATOM 196 OE2 GLU A 23 -2.131 2.245 -4.711 1.00 1.66 O ATOM 0 H GLU A 23 -3.491 -1.824 -7.255 1.00 0.23 H new ATOM 0 HA GLU A 23 -1.250 -2.240 -5.744 1.00 0.24 H new ATOM 0 HB2 GLU A 23 -3.943 -1.117 -4.846 1.00 0.34 H new ATOM 0 HB3 GLU A 23 -2.432 -0.881 -3.990 1.00 0.34 H new ATOM 0 HG2 GLU A 23 -1.500 0.238 -6.042 1.00 0.60 H new ATOM 0 HG3 GLU A 23 -3.074 0.087 -6.799 1.00 0.60 H new ATOM 203 N TYR A 24 -3.700 -4.106 -4.589 1.00 0.13 N ATOM 204 CA TYR A 24 -3.980 -5.215 -3.670 1.00 0.12 C ATOM 205 C TYR A 24 -3.065 -6.403 -3.987 1.00 0.12 C ATOM 206 O TYR A 24 -2.367 -6.920 -3.117 1.00 0.14 O ATOM 207 CB TYR A 24 -5.464 -5.592 -3.781 1.00 0.12 C ATOM 208 CG TYR A 24 -5.965 -6.637 -2.791 1.00 0.11 C ATOM 209 CD1 TYR A 24 -5.767 -7.992 -3.038 1.00 0.15 C ATOM 210 CD2 TYR A 24 -6.677 -6.280 -1.633 1.00 0.11 C ATOM 211 CE1 TYR A 24 -6.245 -8.958 -2.172 1.00 0.17 C ATOM 212 CE2 TYR A 24 -7.162 -7.248 -0.774 1.00 0.14 C ATOM 213 CZ TYR A 24 -6.943 -8.580 -1.046 1.00 0.15 C ATOM 214 OH TYR A 24 -7.431 -9.540 -0.186 1.00 0.22 O ATOM 0 H TYR A 24 -4.471 -3.868 -5.213 1.00 0.13 H new ATOM 0 HA TYR A 24 -3.777 -4.914 -2.642 1.00 0.12 H new ATOM 0 HB2 TYR A 24 -6.058 -4.687 -3.655 1.00 0.12 H new ATOM 0 HB3 TYR A 24 -5.651 -5.958 -4.791 1.00 0.12 H new ATOM 0 HD1 TYR A 24 -5.229 -8.295 -3.924 1.00 0.15 H new ATOM 0 HD2 TYR A 24 -6.847 -5.237 -1.412 1.00 0.11 H new ATOM 0 HE1 TYR A 24 -6.072 -10.004 -2.377 1.00 0.17 H new ATOM 0 HE2 TYR A 24 -7.712 -6.960 0.110 1.00 0.14 H new ATOM 0 HH TYR A 24 -7.898 -9.106 0.558 1.00 0.22 H new ATOM 224 N ASP A 25 -3.094 -6.834 -5.235 1.00 0.14 N ATOM 225 CA ASP A 25 -2.140 -7.832 -5.728 1.00 0.18 C ATOM 226 C ASP A 25 -0.697 -7.417 -5.425 1.00 0.16 C ATOM 227 O ASP A 25 0.126 -8.237 -5.007 1.00 0.17 O ATOM 228 CB ASP A 25 -2.313 -8.061 -7.227 1.00 0.25 C ATOM 229 CG ASP A 25 -3.008 -9.369 -7.523 1.00 1.04 C ATOM 230 OD1 ASP A 25 -2.317 -10.405 -7.612 1.00 1.58 O ATOM 231 OD2 ASP A 25 -4.250 -9.375 -7.659 1.00 1.80 O ATOM 0 H ASP A 25 -3.766 -6.513 -5.932 1.00 0.14 H new ATOM 0 HA ASP A 25 -2.347 -8.766 -5.206 1.00 0.18 H new ATOM 0 HB2 ASP A 25 -2.888 -7.240 -7.655 1.00 0.25 H new ATOM 0 HB3 ASP A 25 -1.336 -8.052 -7.710 1.00 0.25 H new ATOM 236 N GLU A 26 -0.407 -6.139 -5.608 1.00 0.15 N ATOM 237 CA GLU A 26 0.925 -5.604 -5.362 1.00 0.15 C ATOM 238 C GLU A 26 1.274 -5.634 -3.877 1.00 0.12 C ATOM 239 O GLU A 26 2.446 -5.646 -3.510 1.00 0.12 O ATOM 240 CB GLU A 26 1.025 -4.177 -5.885 1.00 0.22 C ATOM 241 CG GLU A 26 0.809 -4.055 -7.382 1.00 0.50 C ATOM 242 CD GLU A 26 1.718 -4.958 -8.186 1.00 0.65 C ATOM 243 OE1 GLU A 26 2.845 -4.534 -8.518 1.00 0.59 O ATOM 244 OE2 GLU A 26 1.305 -6.092 -8.508 1.00 1.27 O ATOM 0 H GLU A 26 -1.083 -5.446 -5.929 1.00 0.15 H new ATOM 0 HA GLU A 26 1.638 -6.236 -5.892 1.00 0.15 H new ATOM 0 HB2 GLU A 26 0.289 -3.559 -5.370 1.00 0.22 H new ATOM 0 HB3 GLU A 26 2.008 -3.777 -5.636 1.00 0.22 H new ATOM 0 HG2 GLU A 26 -0.229 -4.294 -7.614 1.00 0.50 H new ATOM 0 HG3 GLU A 26 0.974 -3.021 -7.684 1.00 0.50 H new ATOM 251 N TRP A 27 0.256 -5.633 -3.028 1.00 0.11 N ATOM 252 CA TRP A 27 0.447 -5.790 -1.593 1.00 0.10 C ATOM 253 C TRP A 27 1.068 -7.140 -1.297 1.00 0.10 C ATOM 254 O TRP A 27 1.931 -7.265 -0.423 1.00 0.11 O ATOM 255 CB TRP A 27 -0.890 -5.638 -0.862 1.00 0.10 C ATOM 256 CG TRP A 27 -1.045 -6.503 0.355 1.00 0.10 C ATOM 257 CD1 TRP A 27 -0.436 -6.359 1.573 1.00 0.10 C ATOM 258 CD2 TRP A 27 -1.884 -7.654 0.460 1.00 0.12 C ATOM 259 NE1 TRP A 27 -0.869 -7.343 2.428 1.00 0.11 N ATOM 260 CE2 TRP A 27 -1.757 -8.147 1.766 1.00 0.12 C ATOM 261 CE3 TRP A 27 -2.739 -8.310 -0.427 1.00 0.13 C ATOM 262 CZ2 TRP A 27 -2.456 -9.261 2.208 1.00 0.15 C ATOM 263 CZ3 TRP A 27 -3.429 -9.421 0.010 1.00 0.16 C ATOM 264 CH2 TRP A 27 -3.287 -9.885 1.319 1.00 0.16 C ATOM 0 H TRP A 27 -0.718 -5.524 -3.311 1.00 0.11 H new ATOM 0 HA TRP A 27 1.123 -5.012 -1.237 1.00 0.10 H new ATOM 0 HB2 TRP A 27 -1.010 -4.596 -0.567 1.00 0.10 H new ATOM 0 HB3 TRP A 27 -1.697 -5.867 -1.558 1.00 0.10 H new ATOM 0 HD1 TRP A 27 0.277 -5.588 1.824 1.00 0.10 H new ATOM 0 HE1 TRP A 27 -0.576 -7.456 3.399 1.00 0.11 H new ATOM 0 HE3 TRP A 27 -2.858 -7.953 -1.439 1.00 0.13 H new ATOM 0 HZ2 TRP A 27 -2.348 -9.623 3.220 1.00 0.15 H new ATOM 0 HZ3 TRP A 27 -4.089 -9.940 -0.670 1.00 0.16 H new ATOM 0 HH2 TRP A 27 -3.844 -10.754 1.636 1.00 0.16 H new ATOM 275 N ARG A 28 0.633 -8.144 -2.040 1.00 0.12 N ATOM 276 CA ARG A 28 1.178 -9.476 -1.893 1.00 0.13 C ATOM 277 C ARG A 28 2.671 -9.459 -2.232 1.00 0.13 C ATOM 278 O ARG A 28 3.469 -10.182 -1.630 1.00 0.15 O ATOM 279 CB ARG A 28 0.416 -10.471 -2.776 1.00 0.16 C ATOM 280 CG ARG A 28 -1.091 -10.467 -2.541 1.00 0.19 C ATOM 281 CD ARG A 28 -1.763 -11.707 -3.119 1.00 0.53 C ATOM 282 NE ARG A 28 -1.712 -11.752 -4.581 1.00 1.32 N ATOM 283 CZ ARG A 28 -1.741 -12.882 -5.293 1.00 1.90 C ATOM 284 NH1 ARG A 28 -1.734 -14.060 -4.679 1.00 1.88 N ATOM 285 NH2 ARG A 28 -1.782 -12.832 -6.618 1.00 2.63 N ATOM 0 H ARG A 28 -0.095 -8.059 -2.749 1.00 0.12 H new ATOM 0 HA ARG A 28 1.061 -9.801 -0.859 1.00 0.13 H new ATOM 0 HB2 ARG A 28 0.613 -10.239 -3.823 1.00 0.16 H new ATOM 0 HB3 ARG A 28 0.801 -11.474 -2.594 1.00 0.16 H new ATOM 0 HG2 ARG A 28 -1.291 -10.412 -1.471 1.00 0.19 H new ATOM 0 HG3 ARG A 28 -1.526 -9.575 -2.993 1.00 0.19 H new ATOM 0 HD2 ARG A 28 -1.280 -12.597 -2.716 1.00 0.53 H new ATOM 0 HD3 ARG A 28 -2.804 -11.735 -2.796 1.00 0.53 H new ATOM 0 HE ARG A 28 -1.651 -10.868 -5.086 1.00 1.32 H new ATOM 0 HH11 ARG A 28 -1.706 -14.104 -3.660 1.00 1.88 H new ATOM 0 HH12 ARG A 28 -1.756 -14.920 -5.226 1.00 1.88 H new ATOM 0 HH21 ARG A 28 -1.791 -11.930 -7.094 1.00 2.63 H new ATOM 0 HH22 ARG A 28 -1.804 -13.695 -7.160 1.00 2.63 H new ATOM 299 N GLU A 29 3.052 -8.601 -3.175 1.00 0.13 N ATOM 300 CA GLU A 29 4.464 -8.408 -3.498 1.00 0.14 C ATOM 301 C GLU A 29 5.158 -7.557 -2.432 1.00 0.12 C ATOM 302 O GLU A 29 6.312 -7.800 -2.095 1.00 0.13 O ATOM 303 CB GLU A 29 4.637 -7.760 -4.873 1.00 0.17 C ATOM 304 CG GLU A 29 6.094 -7.656 -5.300 1.00 0.22 C ATOM 305 CD GLU A 29 6.257 -7.266 -6.751 1.00 0.62 C ATOM 306 OE1 GLU A 29 5.936 -8.087 -7.633 1.00 0.84 O ATOM 307 OE2 GLU A 29 6.721 -6.142 -7.019 1.00 0.97 O ATOM 0 H GLU A 29 2.409 -8.032 -3.725 1.00 0.13 H new ATOM 0 HA GLU A 29 4.929 -9.394 -3.520 1.00 0.14 H new ATOM 0 HB2 GLU A 29 4.087 -8.340 -5.614 1.00 0.17 H new ATOM 0 HB3 GLU A 29 4.196 -6.763 -4.857 1.00 0.17 H new ATOM 0 HG2 GLU A 29 6.599 -6.921 -4.673 1.00 0.22 H new ATOM 0 HG3 GLU A 29 6.586 -8.613 -5.129 1.00 0.22 H new ATOM 314 N HIS A 30 4.461 -6.535 -1.933 1.00 0.12 N ATOM 315 CA HIS A 30 4.949 -5.739 -0.802 1.00 0.11 C ATOM 316 C HIS A 30 5.386 -6.651 0.339 1.00 0.12 C ATOM 317 O HIS A 30 6.411 -6.406 0.977 1.00 0.13 O ATOM 318 CB HIS A 30 3.869 -4.752 -0.321 1.00 0.11 C ATOM 319 CG HIS A 30 4.220 -3.982 0.931 1.00 0.11 C ATOM 320 ND1 HIS A 30 3.279 -3.598 1.865 1.00 0.11 N ATOM 321 CD2 HIS A 30 5.406 -3.511 1.391 1.00 0.14 C ATOM 322 CE1 HIS A 30 3.872 -2.925 2.839 1.00 0.11 C ATOM 323 NE2 HIS A 30 5.159 -2.861 2.573 1.00 0.13 N ATOM 0 H HIS A 30 3.555 -6.237 -2.294 1.00 0.12 H new ATOM 0 HA HIS A 30 5.811 -5.162 -1.136 1.00 0.11 H new ATOM 0 HB2 HIS A 30 3.665 -4.041 -1.122 1.00 0.11 H new ATOM 0 HB3 HIS A 30 2.946 -5.305 -0.143 1.00 0.11 H new ATOM 0 HD2 HIS A 30 6.368 -3.627 0.914 1.00 0.14 H new ATOM 0 HE1 HIS A 30 3.383 -2.501 3.704 1.00 0.11 H new ATOM 0 HE2 HIS A 30 5.861 -2.401 3.153 1.00 0.13 H new ATOM 332 N ASN A 31 4.600 -7.691 0.583 1.00 0.14 N ATOM 333 CA ASN A 31 4.942 -8.704 1.574 1.00 0.17 C ATOM 334 C ASN A 31 6.320 -9.284 1.275 1.00 0.16 C ATOM 335 O ASN A 31 7.199 -9.317 2.138 1.00 0.18 O ATOM 336 CB ASN A 31 3.897 -9.824 1.567 1.00 0.23 C ATOM 337 CG ASN A 31 4.189 -10.908 2.589 1.00 0.88 C ATOM 338 OD1 ASN A 31 4.914 -11.860 2.310 1.00 1.78 O ATOM 339 ND2 ASN A 31 3.605 -10.783 3.771 1.00 1.54 N ATOM 0 H ASN A 31 3.715 -7.856 0.104 1.00 0.14 H new ATOM 0 HA ASN A 31 4.957 -8.238 2.559 1.00 0.17 H new ATOM 0 HB2 ASN A 31 2.914 -9.398 1.767 1.00 0.23 H new ATOM 0 HB3 ASN A 31 3.856 -10.270 0.573 1.00 0.23 H new ATOM 0 HD21 ASN A 31 3.750 -11.493 4.489 1.00 1.54 H new ATOM 0 HD22 ASN A 31 3.010 -9.977 3.963 1.00 1.54 H new ATOM 346 N ALA A 32 6.495 -9.707 0.031 1.00 0.17 N ATOM 347 CA ALA A 32 7.744 -10.304 -0.421 1.00 0.18 C ATOM 348 C ALA A 32 8.907 -9.316 -0.386 1.00 0.16 C ATOM 349 O ALA A 32 9.889 -9.528 0.321 1.00 0.19 O ATOM 350 CB ALA A 32 7.576 -10.833 -1.832 1.00 0.19 C ATOM 0 H ALA A 32 5.778 -9.646 -0.692 1.00 0.17 H new ATOM 0 HA ALA A 32 7.981 -11.117 0.265 1.00 0.18 H new ATOM 0 HB1 ALA A 32 8.512 -11.279 -2.167 1.00 0.19 H new ATOM 0 HB2 ALA A 32 6.789 -11.587 -1.847 1.00 0.19 H new ATOM 0 HB3 ALA A 32 7.306 -10.014 -2.498 1.00 0.19 H new ATOM 356 N SER A 33 8.784 -8.235 -1.151 1.00 0.13 N ATOM 357 CA SER A 33 9.880 -7.287 -1.351 1.00 0.14 C ATOM 358 C SER A 33 10.405 -6.701 -0.040 1.00 0.18 C ATOM 359 O SER A 33 11.616 -6.630 0.171 1.00 0.27 O ATOM 360 CB SER A 33 9.435 -6.157 -2.284 1.00 0.13 C ATOM 361 OG SER A 33 10.497 -5.254 -2.538 1.00 0.17 O ATOM 0 H SER A 33 7.927 -7.991 -1.648 1.00 0.13 H new ATOM 0 HA SER A 33 10.700 -7.844 -1.804 1.00 0.14 H new ATOM 0 HB2 SER A 33 9.079 -6.577 -3.224 1.00 0.13 H new ATOM 0 HB3 SER A 33 8.598 -5.621 -1.837 1.00 0.13 H new ATOM 0 HG SER A 33 10.480 -4.985 -3.480 1.00 0.17 H new ATOM 367 N ARG A 34 9.509 -6.279 0.840 1.00 0.19 N ATOM 368 CA ARG A 34 9.930 -5.664 2.093 1.00 0.23 C ATOM 369 C ARG A 34 10.225 -6.715 3.155 1.00 0.26 C ATOM 370 O ARG A 34 10.664 -6.386 4.258 1.00 0.31 O ATOM 371 CB ARG A 34 8.897 -4.657 2.588 1.00 0.22 C ATOM 372 CG ARG A 34 8.928 -3.331 1.836 1.00 0.23 C ATOM 373 CD ARG A 34 10.313 -2.702 1.861 1.00 0.27 C ATOM 374 NE ARG A 34 10.866 -2.625 3.217 1.00 0.34 N ATOM 375 CZ ARG A 34 12.131 -2.915 3.526 1.00 0.71 C ATOM 376 NH1 ARG A 34 12.984 -3.284 2.580 1.00 1.04 N ATOM 377 NH2 ARG A 34 12.549 -2.827 4.782 1.00 0.86 N ATOM 0 H ARG A 34 8.499 -6.349 0.714 1.00 0.19 H new ATOM 0 HA ARG A 34 10.856 -5.123 1.898 1.00 0.23 H new ATOM 0 HB2 ARG A 34 7.903 -5.094 2.496 1.00 0.22 H new ATOM 0 HB3 ARG A 34 9.065 -4.468 3.648 1.00 0.22 H new ATOM 0 HG2 ARG A 34 8.620 -3.491 0.803 1.00 0.23 H new ATOM 0 HG3 ARG A 34 8.208 -2.644 2.280 1.00 0.23 H new ATOM 0 HD2 ARG A 34 10.985 -3.283 1.230 1.00 0.27 H new ATOM 0 HD3 ARG A 34 10.262 -1.700 1.435 1.00 0.27 H new ATOM 0 HE ARG A 34 10.245 -2.331 3.971 1.00 0.34 H new ATOM 0 HH11 ARG A 34 12.674 -3.347 1.610 1.00 1.04 H new ATOM 0 HH12 ARG A 34 13.950 -3.505 2.822 1.00 1.04 H new ATOM 0 HH21 ARG A 34 11.902 -2.537 5.516 1.00 0.86 H new ATOM 0 HH22 ARG A 34 13.517 -3.050 5.014 1.00 0.86 H new ATOM 391 N LYS A 35 9.977 -7.978 2.807 1.00 0.26 N ATOM 392 CA LYS A 35 10.333 -9.119 3.650 1.00 0.30 C ATOM 393 C LYS A 35 9.621 -9.060 4.993 1.00 0.34 C ATOM 394 O LYS A 35 10.097 -9.601 5.993 1.00 0.58 O ATOM 395 CB LYS A 35 11.844 -9.188 3.839 1.00 0.33 C ATOM 396 CG LYS A 35 12.583 -9.370 2.527 1.00 0.54 C ATOM 397 CD LYS A 35 12.386 -10.765 1.957 1.00 1.10 C ATOM 398 CE LYS A 35 12.860 -10.843 0.514 1.00 0.95 C ATOM 399 NZ LYS A 35 14.295 -10.486 0.375 1.00 1.27 N ATOM 0 H LYS A 35 9.523 -8.239 1.932 1.00 0.26 H new ATOM 0 HA LYS A 35 10.005 -10.027 3.145 1.00 0.30 H new ATOM 0 HB2 LYS A 35 12.189 -8.275 4.323 1.00 0.33 H new ATOM 0 HB3 LYS A 35 12.087 -10.014 4.507 1.00 0.33 H new ATOM 0 HG2 LYS A 35 12.233 -8.630 1.807 1.00 0.54 H new ATOM 0 HG3 LYS A 35 13.646 -9.187 2.680 1.00 0.54 H new ATOM 0 HD2 LYS A 35 12.933 -11.488 2.562 1.00 1.10 H new ATOM 0 HD3 LYS A 35 11.332 -11.037 2.011 1.00 1.10 H new ATOM 0 HE2 LYS A 35 12.700 -11.852 0.135 1.00 0.95 H new ATOM 0 HE3 LYS A 35 12.259 -10.173 -0.101 1.00 0.95 H new ATOM 0 HZ1 LYS A 35 14.609 -10.682 -0.597 1.00 1.27 H new ATOM 0 HZ2 LYS A 35 14.423 -9.475 0.583 1.00 1.27 H new ATOM 0 HZ3 LYS A 35 14.859 -11.050 1.042 1.00 1.27 H new ATOM 413 N LEU A 36 8.476 -8.400 5.003 1.00 0.26 N ATOM 414 CA LEU A 36 7.682 -8.238 6.201 1.00 0.31 C ATOM 415 C LEU A 36 6.499 -9.186 6.177 1.00 0.34 C ATOM 416 O LEU A 36 6.428 -10.094 5.346 1.00 0.36 O ATOM 417 CB LEU A 36 7.202 -6.782 6.316 1.00 0.32 C ATOM 418 CG LEU A 36 6.981 -6.056 4.988 1.00 0.26 C ATOM 419 CD1 LEU A 36 5.822 -6.667 4.228 1.00 0.26 C ATOM 420 CD2 LEU A 36 6.726 -4.584 5.225 1.00 0.30 C ATOM 0 H LEU A 36 8.072 -7.961 4.176 1.00 0.26 H new ATOM 0 HA LEU A 36 8.296 -8.475 7.070 1.00 0.31 H new ATOM 0 HB2 LEU A 36 6.268 -6.769 6.877 1.00 0.32 H new ATOM 0 HB3 LEU A 36 7.933 -6.222 6.900 1.00 0.32 H new ATOM 0 HG LEU A 36 7.885 -6.165 4.389 1.00 0.26 H new ATOM 0 HD11 LEU A 36 5.683 -6.135 3.287 1.00 0.26 H new ATOM 0 HD12 LEU A 36 6.034 -7.717 4.024 1.00 0.26 H new ATOM 0 HD13 LEU A 36 4.914 -6.590 4.826 1.00 0.26 H new ATOM 0 HD21 LEU A 36 6.571 -4.083 4.269 1.00 0.30 H new ATOM 0 HD22 LEU A 36 5.838 -4.464 5.846 1.00 0.30 H new ATOM 0 HD23 LEU A 36 7.585 -4.143 5.731 1.00 0.30 H new ATOM 432 N ASP A 37 5.580 -8.970 7.087 1.00 0.41 N ATOM 433 CA ASP A 37 4.385 -9.782 7.181 1.00 0.47 C ATOM 434 C ASP A 37 3.220 -8.900 7.574 1.00 0.51 C ATOM 435 O ASP A 37 3.115 -8.455 8.718 1.00 1.00 O ATOM 436 CB ASP A 37 4.566 -10.902 8.205 1.00 0.54 C ATOM 437 CG ASP A 37 3.387 -11.852 8.229 1.00 0.68 C ATOM 438 OD1 ASP A 37 3.329 -12.752 7.366 1.00 0.73 O ATOM 439 OD2 ASP A 37 2.512 -11.703 9.109 1.00 0.85 O ATOM 0 H ASP A 37 5.637 -8.228 7.784 1.00 0.41 H new ATOM 0 HA ASP A 37 4.190 -10.242 6.212 1.00 0.47 H new ATOM 0 HB2 ASP A 37 5.474 -11.459 7.975 1.00 0.54 H new ATOM 0 HB3 ASP A 37 4.701 -10.468 9.196 1.00 0.54 H new ATOM 444 N LEU A 38 2.362 -8.626 6.618 1.00 0.26 N ATOM 445 CA LEU A 38 1.260 -7.716 6.836 1.00 0.26 C ATOM 446 C LEU A 38 0.007 -8.243 6.194 1.00 0.26 C ATOM 447 O LEU A 38 0.051 -9.098 5.307 1.00 0.32 O ATOM 448 CB LEU A 38 1.563 -6.329 6.266 1.00 0.32 C ATOM 449 CG LEU A 38 1.357 -6.146 4.778 1.00 0.25 C ATOM 450 CD1 LEU A 38 1.656 -4.714 4.410 1.00 0.26 C ATOM 451 CD2 LEU A 38 2.222 -7.102 3.966 1.00 0.34 C ATOM 0 H LEU A 38 2.406 -9.022 5.679 1.00 0.26 H new ATOM 0 HA LEU A 38 1.116 -7.633 7.913 1.00 0.26 H new ATOM 0 HB2 LEU A 38 0.939 -5.603 6.788 1.00 0.32 H new ATOM 0 HB3 LEU A 38 2.599 -6.084 6.499 1.00 0.32 H new ATOM 0 HG LEU A 38 0.319 -6.377 4.540 1.00 0.25 H new ATOM 0 HD11 LEU A 38 1.509 -4.575 3.339 1.00 0.26 H new ATOM 0 HD12 LEU A 38 0.986 -4.050 4.957 1.00 0.26 H new ATOM 0 HD13 LEU A 38 2.689 -4.480 4.668 1.00 0.26 H new ATOM 0 HD21 LEU A 38 2.045 -6.939 2.903 1.00 0.34 H new ATOM 0 HD22 LEU A 38 3.273 -6.922 4.191 1.00 0.34 H new ATOM 0 HD23 LEU A 38 1.967 -8.130 4.223 1.00 0.34 H new ATOM 463 N SER A 39 -1.101 -7.726 6.648 1.00 0.22 N ATOM 464 CA SER A 39 -2.358 -7.988 6.008 1.00 0.21 C ATOM 465 C SER A 39 -2.674 -6.838 5.076 1.00 0.17 C ATOM 466 O SER A 39 -1.926 -5.858 5.031 1.00 0.25 O ATOM 467 CB SER A 39 -3.460 -8.184 7.042 1.00 0.29 C ATOM 468 OG SER A 39 -3.074 -9.146 8.014 1.00 0.64 O ATOM 0 H SER A 39 -1.158 -7.117 7.464 1.00 0.22 H new ATOM 0 HA SER A 39 -2.295 -8.911 5.431 1.00 0.21 H new ATOM 0 HB2 SER A 39 -3.680 -7.235 7.530 1.00 0.29 H new ATOM 0 HB3 SER A 39 -4.376 -8.507 6.547 1.00 0.29 H new ATOM 0 HG SER A 39 -3.794 -9.256 8.669 1.00 0.64 H new ATOM 474 N VAL A 40 -3.752 -6.934 4.335 1.00 0.18 N ATOM 475 CA VAL A 40 -4.022 -5.951 3.323 1.00 0.15 C ATOM 476 C VAL A 40 -4.307 -4.601 3.946 1.00 0.15 C ATOM 477 O VAL A 40 -3.837 -3.585 3.452 1.00 0.13 O ATOM 478 CB VAL A 40 -5.164 -6.391 2.392 1.00 0.17 C ATOM 479 CG1 VAL A 40 -6.526 -5.849 2.815 1.00 0.19 C ATOM 480 CG2 VAL A 40 -4.816 -5.978 0.994 1.00 0.17 C ATOM 0 H VAL A 40 -4.448 -7.676 4.415 1.00 0.18 H new ATOM 0 HA VAL A 40 -3.127 -5.856 2.708 1.00 0.15 H new ATOM 0 HB VAL A 40 -5.261 -7.475 2.451 1.00 0.17 H new ATOM 0 HG11 VAL A 40 -7.288 -6.196 2.117 1.00 0.19 H new ATOM 0 HG12 VAL A 40 -6.763 -6.204 3.818 1.00 0.19 H new ATOM 0 HG13 VAL A 40 -6.501 -4.759 2.813 1.00 0.19 H new ATOM 0 HG21 VAL A 40 -5.614 -6.281 0.316 1.00 0.17 H new ATOM 0 HG22 VAL A 40 -4.697 -4.895 0.953 1.00 0.17 H new ATOM 0 HG23 VAL A 40 -3.884 -6.457 0.694 1.00 0.17 H new ATOM 490 N GLU A 41 -5.042 -4.604 5.049 1.00 0.17 N ATOM 491 CA GLU A 41 -5.353 -3.377 5.758 1.00 0.17 C ATOM 492 C GLU A 41 -4.093 -2.550 5.983 1.00 0.14 C ATOM 493 O GLU A 41 -4.077 -1.347 5.720 1.00 0.14 O ATOM 494 CB GLU A 41 -5.995 -3.682 7.104 1.00 0.24 C ATOM 495 CG GLU A 41 -7.233 -4.552 7.029 1.00 0.30 C ATOM 496 CD GLU A 41 -7.819 -4.813 8.400 1.00 0.46 C ATOM 497 OE1 GLU A 41 -8.284 -3.856 9.047 1.00 0.82 O ATOM 498 OE2 GLU A 41 -7.825 -5.979 8.835 1.00 0.65 O ATOM 0 H GLU A 41 -5.434 -5.446 5.471 1.00 0.17 H new ATOM 0 HA GLU A 41 -6.052 -2.809 5.145 1.00 0.17 H new ATOM 0 HB2 GLU A 41 -5.259 -4.174 7.740 1.00 0.24 H new ATOM 0 HB3 GLU A 41 -6.257 -2.741 7.589 1.00 0.24 H new ATOM 0 HG2 GLU A 41 -7.980 -4.068 6.400 1.00 0.30 H new ATOM 0 HG3 GLU A 41 -6.983 -5.501 6.554 1.00 0.30 H new ATOM 505 N ASP A 42 -3.046 -3.208 6.481 1.00 0.15 N ATOM 506 CA ASP A 42 -1.757 -2.573 6.678 1.00 0.16 C ATOM 507 C ASP A 42 -1.273 -1.904 5.403 1.00 0.13 C ATOM 508 O ASP A 42 -0.838 -0.751 5.426 1.00 0.16 O ATOM 509 CB ASP A 42 -0.718 -3.601 7.121 1.00 0.23 C ATOM 510 CG ASP A 42 -1.044 -4.256 8.441 1.00 0.43 C ATOM 511 OD1 ASP A 42 -1.773 -5.272 8.444 1.00 0.57 O ATOM 512 OD2 ASP A 42 -0.558 -3.773 9.484 1.00 0.66 O ATOM 0 H ASP A 42 -3.074 -4.190 6.756 1.00 0.15 H new ATOM 0 HA ASP A 42 -1.881 -1.816 7.452 1.00 0.16 H new ATOM 0 HB2 ASP A 42 -0.630 -4.371 6.354 1.00 0.23 H new ATOM 0 HB3 ASP A 42 0.254 -3.114 7.196 1.00 0.23 H new ATOM 517 N PHE A 43 -1.355 -2.631 4.291 1.00 0.11 N ATOM 518 CA PHE A 43 -0.941 -2.092 3.006 1.00 0.10 C ATOM 519 C PHE A 43 -1.752 -0.862 2.690 1.00 0.08 C ATOM 520 O PHE A 43 -1.215 0.194 2.358 1.00 0.09 O ATOM 521 CB PHE A 43 -1.146 -3.099 1.870 1.00 0.12 C ATOM 522 CG PHE A 43 -0.774 -2.547 0.503 1.00 0.11 C ATOM 523 CD1 PHE A 43 -1.665 -1.767 -0.256 1.00 0.20 C ATOM 524 CD2 PHE A 43 0.482 -2.795 -0.021 1.00 0.11 C ATOM 525 CE1 PHE A 43 -1.292 -1.262 -1.487 1.00 0.23 C ATOM 526 CE2 PHE A 43 0.851 -2.293 -1.252 1.00 0.13 C ATOM 527 CZ PHE A 43 -0.034 -1.523 -1.984 1.00 0.17 C ATOM 0 H PHE A 43 -1.703 -3.589 4.257 1.00 0.11 H new ATOM 0 HA PHE A 43 0.121 -1.857 3.081 1.00 0.10 H new ATOM 0 HB2 PHE A 43 -0.548 -3.988 2.070 1.00 0.12 H new ATOM 0 HB3 PHE A 43 -2.190 -3.413 1.856 1.00 0.12 H new ATOM 0 HD1 PHE A 43 -2.653 -1.560 0.128 1.00 0.20 H new ATOM 0 HD2 PHE A 43 1.185 -3.391 0.542 1.00 0.11 H new ATOM 0 HE1 PHE A 43 -1.986 -0.663 -2.059 1.00 0.23 H new ATOM 0 HE2 PHE A 43 1.835 -2.502 -1.645 1.00 0.13 H new ATOM 0 HZ PHE A 43 0.261 -1.127 -2.944 1.00 0.17 H new ATOM 537 N LEU A 44 -3.058 -1.040 2.781 1.00 0.09 N ATOM 538 CA LEU A 44 -4.014 -0.025 2.406 1.00 0.11 C ATOM 539 C LEU A 44 -3.749 1.243 3.182 1.00 0.11 C ATOM 540 O LEU A 44 -3.896 2.319 2.641 1.00 0.14 O ATOM 541 CB LEU A 44 -5.457 -0.530 2.616 1.00 0.13 C ATOM 542 CG LEU A 44 -5.722 -1.946 2.100 1.00 0.14 C ATOM 543 CD1 LEU A 44 -7.166 -2.132 1.717 1.00 0.17 C ATOM 544 CD2 LEU A 44 -4.847 -2.279 0.924 1.00 0.15 C ATOM 0 H LEU A 44 -3.484 -1.902 3.121 1.00 0.09 H new ATOM 0 HA LEU A 44 -3.900 0.197 1.345 1.00 0.11 H new ATOM 0 HB2 LEU A 44 -5.687 -0.497 3.681 1.00 0.13 H new ATOM 0 HB3 LEU A 44 -6.143 0.157 2.120 1.00 0.13 H new ATOM 0 HG LEU A 44 -5.483 -2.625 2.919 1.00 0.14 H new ATOM 0 HD11 LEU A 44 -7.318 -3.149 1.355 1.00 0.17 H new ATOM 0 HD12 LEU A 44 -7.799 -1.958 2.587 1.00 0.17 H new ATOM 0 HD13 LEU A 44 -7.428 -1.424 0.931 1.00 0.17 H new ATOM 0 HD21 LEU A 44 -5.063 -3.292 0.585 1.00 0.15 H new ATOM 0 HD22 LEU A 44 -5.042 -1.576 0.114 1.00 0.15 H new ATOM 0 HD23 LEU A 44 -3.800 -2.211 1.219 1.00 0.15 H new ATOM 556 N MET A 45 -3.320 1.104 4.432 1.00 0.12 N ATOM 557 CA MET A 45 -2.936 2.260 5.246 1.00 0.14 C ATOM 558 C MET A 45 -1.686 2.941 4.701 1.00 0.11 C ATOM 559 O MET A 45 -1.712 4.130 4.388 1.00 0.12 O ATOM 560 CB MET A 45 -2.676 1.855 6.695 1.00 0.20 C ATOM 561 CG MET A 45 -3.912 1.378 7.418 1.00 0.32 C ATOM 562 SD MET A 45 -3.642 1.144 9.186 1.00 0.55 S ATOM 563 CE MET A 45 -2.556 -0.278 9.172 1.00 1.27 C ATOM 0 H MET A 45 -3.228 0.206 4.906 1.00 0.12 H new ATOM 0 HA MET A 45 -3.772 2.958 5.205 1.00 0.14 H new ATOM 0 HB2 MET A 45 -1.926 1.064 6.714 1.00 0.20 H new ATOM 0 HB3 MET A 45 -2.256 2.706 7.232 1.00 0.20 H new ATOM 0 HG2 MET A 45 -4.715 2.100 7.270 1.00 0.32 H new ATOM 0 HG3 MET A 45 -4.244 0.438 6.978 1.00 0.32 H new ATOM 0 HE1 MET A 45 -2.283 -0.537 10.195 1.00 1.27 H new ATOM 0 HE2 MET A 45 -3.067 -1.122 8.708 1.00 1.27 H new ATOM 0 HE3 MET A 45 -1.656 -0.043 8.604 1.00 1.27 H new ATOM 573 N LEU A 46 -0.594 2.181 4.611 1.00 0.10 N ATOM 574 CA LEU A 46 0.671 2.695 4.080 1.00 0.11 C ATOM 575 C LEU A 46 0.449 3.408 2.760 1.00 0.12 C ATOM 576 O LEU A 46 0.845 4.561 2.577 1.00 0.14 O ATOM 577 CB LEU A 46 1.675 1.560 3.862 1.00 0.12 C ATOM 578 CG LEU A 46 1.937 0.657 5.062 1.00 0.12 C ATOM 579 CD1 LEU A 46 3.164 -0.200 4.821 1.00 0.14 C ATOM 580 CD2 LEU A 46 2.110 1.481 6.319 1.00 0.12 C ATOM 0 H LEU A 46 -0.559 1.203 4.900 1.00 0.10 H new ATOM 0 HA LEU A 46 1.070 3.396 4.813 1.00 0.11 H new ATOM 0 HB2 LEU A 46 1.320 0.941 3.038 1.00 0.12 H new ATOM 0 HB3 LEU A 46 2.623 1.996 3.547 1.00 0.12 H new ATOM 0 HG LEU A 46 1.076 0.002 5.194 1.00 0.12 H new ATOM 0 HD11 LEU A 46 3.337 -0.839 5.687 1.00 0.14 H new ATOM 0 HD12 LEU A 46 3.007 -0.820 3.938 1.00 0.14 H new ATOM 0 HD13 LEU A 46 4.031 0.442 4.664 1.00 0.14 H new ATOM 0 HD21 LEU A 46 2.296 0.819 7.165 1.00 0.12 H new ATOM 0 HD22 LEU A 46 2.954 2.159 6.196 1.00 0.12 H new ATOM 0 HD23 LEU A 46 1.204 2.059 6.503 1.00 0.12 H new ATOM 592 N ARG A 47 -0.193 2.701 1.851 1.00 0.12 N ATOM 593 CA ARG A 47 -0.537 3.239 0.554 1.00 0.15 C ATOM 594 C ARG A 47 -1.420 4.474 0.701 1.00 0.15 C ATOM 595 O ARG A 47 -1.115 5.518 0.141 1.00 0.20 O ATOM 596 CB ARG A 47 -1.257 2.171 -0.259 1.00 0.25 C ATOM 597 CG ARG A 47 -2.047 2.735 -1.413 1.00 0.91 C ATOM 598 CD ARG A 47 -3.363 2.029 -1.572 1.00 0.40 C ATOM 599 NE ARG A 47 -4.151 2.682 -2.598 1.00 1.16 N ATOM 600 CZ ARG A 47 -5.356 3.187 -2.402 1.00 1.30 C ATOM 601 NH1 ARG A 47 -6.009 2.933 -1.282 1.00 1.51 N ATOM 602 NH2 ARG A 47 -5.924 3.909 -3.346 1.00 2.08 N ATOM 0 H ARG A 47 -0.490 1.736 1.993 1.00 0.12 H new ATOM 0 HA ARG A 47 0.376 3.535 0.038 1.00 0.15 H new ATOM 0 HB2 ARG A 47 -0.525 1.460 -0.641 1.00 0.25 H new ATOM 0 HB3 ARG A 47 -1.929 1.616 0.396 1.00 0.25 H new ATOM 0 HG2 ARG A 47 -2.220 3.799 -1.252 1.00 0.91 H new ATOM 0 HG3 ARG A 47 -1.469 2.642 -2.332 1.00 0.91 H new ATOM 0 HD2 ARG A 47 -3.196 0.985 -1.838 1.00 0.40 H new ATOM 0 HD3 ARG A 47 -3.905 2.034 -0.626 1.00 0.40 H new ATOM 0 HE ARG A 47 -3.749 2.757 -3.533 1.00 1.16 H new ATOM 0 HH11 ARG A 47 -5.583 2.345 -0.565 1.00 1.51 H new ATOM 0 HH12 ARG A 47 -6.939 3.325 -1.134 1.00 1.51 H new ATOM 0 HH21 ARG A 47 -5.434 4.076 -4.225 1.00 2.08 H new ATOM 0 HH22 ARG A 47 -6.854 4.301 -3.198 1.00 2.08 H new ATOM 616 N HIS A 48 -2.528 4.312 1.426 1.00 0.14 N ATOM 617 CA HIS A 48 -3.453 5.408 1.734 1.00 0.15 C ATOM 618 C HIS A 48 -2.716 6.691 2.042 1.00 0.17 C ATOM 619 O HIS A 48 -2.816 7.647 1.296 1.00 0.20 O ATOM 620 CB HIS A 48 -4.329 5.050 2.933 1.00 0.18 C ATOM 621 CG HIS A 48 -5.693 4.554 2.587 1.00 0.21 C ATOM 622 ND1 HIS A 48 -6.601 4.141 3.537 1.00 0.41 N ATOM 623 CD2 HIS A 48 -6.286 4.355 1.392 1.00 0.21 C ATOM 624 CE1 HIS A 48 -7.691 3.704 2.942 1.00 0.47 C ATOM 625 NE2 HIS A 48 -7.528 3.822 1.637 1.00 0.31 N ATOM 0 H HIS A 48 -2.812 3.414 1.818 1.00 0.14 H new ATOM 0 HA HIS A 48 -4.072 5.559 0.849 1.00 0.15 H new ATOM 0 HB2 HIS A 48 -3.819 4.288 3.522 1.00 0.18 H new ATOM 0 HB3 HIS A 48 -4.428 5.930 3.568 1.00 0.18 H new ATOM 0 HD2 HIS A 48 -5.863 4.574 0.423 1.00 0.21 H new ATOM 0 HE1 HIS A 48 -8.569 3.315 3.437 1.00 0.47 H new ATOM 0 HE2 HIS A 48 -8.212 3.560 0.927 1.00 0.31 H new ATOM 634 N ARG A 49 -1.925 6.685 3.096 1.00 0.17 N ATOM 635 CA ARG A 49 -1.327 7.915 3.583 1.00 0.18 C ATOM 636 C ARG A 49 -0.502 8.578 2.484 1.00 0.22 C ATOM 637 O ARG A 49 -0.621 9.775 2.242 1.00 0.28 O ATOM 638 CB ARG A 49 -0.473 7.629 4.798 1.00 0.16 C ATOM 639 CG ARG A 49 -1.195 6.797 5.836 1.00 0.17 C ATOM 640 CD ARG A 49 -0.471 6.846 7.152 1.00 0.17 C ATOM 641 NE ARG A 49 -0.461 5.549 7.830 1.00 0.29 N ATOM 642 CZ ARG A 49 -0.868 5.352 9.084 1.00 0.52 C ATOM 643 NH1 ARG A 49 -1.364 6.355 9.801 1.00 0.69 N ATOM 644 NH2 ARG A 49 -0.778 4.145 9.621 1.00 0.68 N ATOM 0 H ARG A 49 -1.682 5.850 3.629 1.00 0.17 H new ATOM 0 HA ARG A 49 -2.121 8.604 3.872 1.00 0.18 H new ATOM 0 HB2 ARG A 49 0.432 7.108 4.486 1.00 0.16 H new ATOM 0 HB3 ARG A 49 -0.160 8.572 5.247 1.00 0.16 H new ATOM 0 HG2 ARG A 49 -2.213 7.166 5.961 1.00 0.17 H new ATOM 0 HG3 ARG A 49 -1.270 5.765 5.494 1.00 0.17 H new ATOM 0 HD2 ARG A 49 0.555 7.175 6.987 1.00 0.17 H new ATOM 0 HD3 ARG A 49 -0.944 7.587 7.797 1.00 0.17 H new ATOM 0 HE ARG A 49 -0.120 4.742 7.308 1.00 0.29 H new ATOM 0 HH11 ARG A 49 -1.436 7.287 9.393 1.00 0.69 H new ATOM 0 HH12 ARG A 49 -1.672 6.193 10.760 1.00 0.69 H new ATOM 0 HH21 ARG A 49 -0.399 3.371 9.076 1.00 0.68 H new ATOM 0 HH22 ARG A 49 -1.088 3.989 10.580 1.00 0.68 H new ATOM 658 N ALA A 50 0.300 7.770 1.806 1.00 0.24 N ATOM 659 CA ALA A 50 1.101 8.238 0.680 1.00 0.31 C ATOM 660 C ALA A 50 0.211 8.790 -0.438 1.00 0.35 C ATOM 661 O ALA A 50 0.362 9.939 -0.854 1.00 0.42 O ATOM 662 CB ALA A 50 1.980 7.111 0.159 1.00 0.34 C ATOM 0 H ALA A 50 0.415 6.779 2.017 1.00 0.24 H new ATOM 0 HA ALA A 50 1.740 9.050 1.028 1.00 0.31 H new ATOM 0 HB1 ALA A 50 2.574 7.471 -0.681 1.00 0.34 H new ATOM 0 HB2 ALA A 50 2.644 6.771 0.953 1.00 0.34 H new ATOM 0 HB3 ALA A 50 1.353 6.282 -0.169 1.00 0.34 H new ATOM 668 N ALA A 51 -0.705 7.952 -0.922 1.00 0.34 N ATOM 669 CA ALA A 51 -1.672 8.329 -1.943 1.00 0.43 C ATOM 670 C ALA A 51 -2.417 9.611 -1.591 1.00 0.41 C ATOM 671 O ALA A 51 -2.584 10.494 -2.435 1.00 0.47 O ATOM 672 CB ALA A 51 -2.671 7.193 -2.131 1.00 0.52 C ATOM 0 H ALA A 51 -0.795 6.985 -0.611 1.00 0.34 H new ATOM 0 HA ALA A 51 -1.124 8.515 -2.867 1.00 0.43 H new ATOM 0 HB1 ALA A 51 -3.398 7.470 -2.895 1.00 0.52 H new ATOM 0 HB2 ALA A 51 -2.143 6.292 -2.443 1.00 0.52 H new ATOM 0 HB3 ALA A 51 -3.188 7.004 -1.190 1.00 0.52 H new ATOM 678 N LEU A 52 -2.858 9.708 -0.350 1.00 0.36 N ATOM 679 CA LEU A 52 -3.712 10.805 0.068 1.00 0.39 C ATOM 680 C LEU A 52 -2.876 12.030 0.431 1.00 0.40 C ATOM 681 O LEU A 52 -2.772 12.968 -0.359 1.00 0.46 O ATOM 682 CB LEU A 52 -4.592 10.366 1.241 1.00 0.39 C ATOM 683 CG LEU A 52 -5.176 8.961 1.104 1.00 0.36 C ATOM 684 CD1 LEU A 52 -5.951 8.568 2.344 1.00 0.39 C ATOM 685 CD2 LEU A 52 -6.043 8.860 -0.133 1.00 0.43 C ATOM 0 H LEU A 52 -2.638 9.039 0.388 1.00 0.36 H new ATOM 0 HA LEU A 52 -4.362 11.083 -0.762 1.00 0.39 H new ATOM 0 HB2 LEU A 52 -4.004 10.414 2.158 1.00 0.39 H new ATOM 0 HB3 LEU A 52 -5.411 11.077 1.350 1.00 0.39 H new ATOM 0 HG LEU A 52 -4.348 8.261 0.996 1.00 0.36 H new ATOM 0 HD11 LEU A 52 -6.355 7.564 2.218 1.00 0.39 H new ATOM 0 HD12 LEU A 52 -5.288 8.586 3.209 1.00 0.39 H new ATOM 0 HD13 LEU A 52 -6.769 9.271 2.500 1.00 0.39 H new ATOM 0 HD21 LEU A 52 -6.449 7.851 -0.212 1.00 0.43 H new ATOM 0 HD22 LEU A 52 -6.862 9.576 -0.063 1.00 0.43 H new ATOM 0 HD23 LEU A 52 -5.443 9.080 -1.016 1.00 0.43 H new ATOM 697 N GLY A 53 -2.253 12.009 1.603 1.00 0.36 N ATOM 698 CA GLY A 53 -1.397 13.114 1.995 1.00 0.37 C ATOM 699 C GLY A 53 -0.858 12.997 3.412 1.00 0.36 C ATOM 700 O GLY A 53 -0.343 13.970 3.962 1.00 0.55 O ATOM 0 H GLY A 53 -2.324 11.253 2.285 1.00 0.36 H new ATOM 0 HA2 GLY A 53 -0.559 13.177 1.301 1.00 0.37 H new ATOM 0 HA3 GLY A 53 -1.956 14.045 1.904 1.00 0.37 H new ATOM 704 N ALA A 54 -0.972 11.816 4.010 1.00 0.30 N ATOM 705 CA ALA A 54 -0.474 11.593 5.358 1.00 0.27 C ATOM 706 C ALA A 54 0.941 11.025 5.327 1.00 0.23 C ATOM 707 O ALA A 54 1.283 10.213 4.467 1.00 0.24 O ATOM 708 CB ALA A 54 -1.416 10.672 6.116 1.00 0.29 C ATOM 0 H ALA A 54 -1.406 10.999 3.580 1.00 0.30 H new ATOM 0 HA ALA A 54 -0.434 12.550 5.878 1.00 0.27 H new ATOM 0 HB1 ALA A 54 -1.034 10.511 7.124 1.00 0.29 H new ATOM 0 HB2 ALA A 54 -2.405 11.128 6.171 1.00 0.29 H new ATOM 0 HB3 ALA A 54 -1.485 9.716 5.597 1.00 0.29 H new ATOM 714 N ASP A 55 1.768 11.475 6.255 1.00 0.24 N ATOM 715 CA ASP A 55 3.165 11.066 6.290 1.00 0.24 C ATOM 716 C ASP A 55 3.552 10.435 7.617 1.00 0.21 C ATOM 717 O ASP A 55 4.561 10.802 8.223 1.00 0.25 O ATOM 718 CB ASP A 55 4.078 12.255 5.990 1.00 0.33 C ATOM 719 CG ASP A 55 4.055 12.642 4.527 1.00 1.21 C ATOM 720 OD1 ASP A 55 4.722 11.966 3.719 1.00 1.93 O ATOM 721 OD2 ASP A 55 3.365 13.620 4.171 1.00 1.37 O ATOM 0 H ASP A 55 1.498 12.123 6.995 1.00 0.24 H new ATOM 0 HA ASP A 55 3.292 10.306 5.519 1.00 0.24 H new ATOM 0 HB2 ASP A 55 3.770 13.108 6.594 1.00 0.33 H new ATOM 0 HB3 ASP A 55 5.099 12.009 6.283 1.00 0.33 H new ATOM 726 N ASP A 56 2.745 9.492 8.076 1.00 0.19 N ATOM 727 CA ASP A 56 3.127 8.668 9.218 1.00 0.22 C ATOM 728 C ASP A 56 4.165 7.644 8.757 1.00 0.17 C ATOM 729 O ASP A 56 3.946 6.948 7.770 1.00 0.21 O ATOM 730 CB ASP A 56 1.911 7.966 9.825 1.00 0.30 C ATOM 731 CG ASP A 56 2.096 7.670 11.301 1.00 0.65 C ATOM 732 OD1 ASP A 56 2.772 6.680 11.645 1.00 0.93 O ATOM 733 OD2 ASP A 56 1.563 8.433 12.135 1.00 0.86 O ATOM 0 H ASP A 56 1.829 9.277 7.682 1.00 0.19 H new ATOM 0 HA ASP A 56 3.553 9.304 9.994 1.00 0.22 H new ATOM 0 HB2 ASP A 56 1.028 8.591 9.690 1.00 0.30 H new ATOM 0 HB3 ASP A 56 1.727 7.034 9.290 1.00 0.30 H new ATOM 738 N ASN A 57 5.290 7.594 9.464 1.00 0.23 N ATOM 739 CA ASN A 57 6.487 6.851 9.053 1.00 0.20 C ATOM 740 C ASN A 57 6.259 5.504 8.354 1.00 0.17 C ATOM 741 O ASN A 57 6.903 5.244 7.344 1.00 0.18 O ATOM 742 CB ASN A 57 7.408 6.637 10.239 1.00 0.25 C ATOM 743 CG ASN A 57 6.719 5.969 11.413 1.00 0.35 C ATOM 744 OD1 ASN A 57 6.109 6.634 12.252 1.00 0.70 O ATOM 745 ND2 ASN A 57 6.824 4.653 11.494 1.00 0.47 N ATOM 0 H ASN A 57 5.402 8.076 10.356 1.00 0.23 H new ATOM 0 HA ASN A 57 6.934 7.493 8.294 1.00 0.20 H new ATOM 0 HB2 ASN A 57 8.256 6.027 9.928 1.00 0.25 H new ATOM 0 HB3 ASN A 57 7.808 7.599 10.559 1.00 0.25 H new ATOM 0 HD21 ASN A 57 6.391 4.154 12.271 1.00 0.47 H new ATOM 0 HD22 ASN A 57 7.338 4.137 10.779 1.00 0.47 H new ATOM 752 N ASP A 58 5.392 4.635 8.863 1.00 0.18 N ATOM 753 CA ASP A 58 5.225 3.312 8.239 1.00 0.19 C ATOM 754 C ASP A 58 4.788 3.469 6.786 1.00 0.16 C ATOM 755 O ASP A 58 5.224 2.740 5.895 1.00 0.19 O ATOM 756 CB ASP A 58 4.241 2.424 9.022 1.00 0.22 C ATOM 757 CG ASP A 58 2.981 3.139 9.471 1.00 1.28 C ATOM 758 OD1 ASP A 58 2.120 3.453 8.626 1.00 2.31 O ATOM 759 OD2 ASP A 58 2.840 3.367 10.688 1.00 1.35 O ATOM 0 H ASP A 58 4.807 4.807 9.681 1.00 0.18 H new ATOM 0 HA ASP A 58 6.191 2.807 8.263 1.00 0.19 H new ATOM 0 HB2 ASP A 58 3.961 1.574 8.399 1.00 0.22 H new ATOM 0 HB3 ASP A 58 4.750 2.023 9.899 1.00 0.22 H new ATOM 764 N ALA A 59 3.958 4.460 6.580 1.00 0.13 N ATOM 765 CA ALA A 59 3.494 4.823 5.255 1.00 0.11 C ATOM 766 C ALA A 59 4.589 5.484 4.433 1.00 0.12 C ATOM 767 O ALA A 59 4.642 5.308 3.215 1.00 0.13 O ATOM 768 CB ALA A 59 2.304 5.735 5.352 1.00 0.10 C ATOM 0 H ALA A 59 3.580 5.043 7.327 1.00 0.13 H new ATOM 0 HA ALA A 59 3.206 3.903 4.746 1.00 0.11 H new ATOM 0 HB1 ALA A 59 1.966 6.000 4.350 1.00 0.10 H new ATOM 0 HB2 ALA A 59 1.499 5.228 5.884 1.00 0.10 H new ATOM 0 HB3 ALA A 59 2.582 6.640 5.892 1.00 0.10 H new ATOM 774 N VAL A 60 5.475 6.233 5.081 1.00 0.14 N ATOM 775 CA VAL A 60 6.495 6.952 4.336 1.00 0.17 C ATOM 776 C VAL A 60 7.569 5.989 3.862 1.00 0.18 C ATOM 777 O VAL A 60 8.090 6.122 2.758 1.00 0.20 O ATOM 778 CB VAL A 60 7.143 8.106 5.133 1.00 0.21 C ATOM 779 CG1 VAL A 60 6.084 8.944 5.820 1.00 0.22 C ATOM 780 CG2 VAL A 60 8.184 7.613 6.122 1.00 0.25 C ATOM 0 H VAL A 60 5.507 6.355 6.093 1.00 0.14 H new ATOM 0 HA VAL A 60 5.989 7.406 3.484 1.00 0.17 H new ATOM 0 HB VAL A 60 7.669 8.737 4.417 1.00 0.21 H new ATOM 0 HG11 VAL A 60 6.562 9.751 6.375 1.00 0.22 H new ATOM 0 HG12 VAL A 60 5.413 9.366 5.072 1.00 0.22 H new ATOM 0 HG13 VAL A 60 5.514 8.318 6.507 1.00 0.22 H new ATOM 0 HG21 VAL A 60 8.609 8.463 6.656 1.00 0.25 H new ATOM 0 HG22 VAL A 60 7.716 6.934 6.834 1.00 0.25 H new ATOM 0 HG23 VAL A 60 8.975 7.088 5.586 1.00 0.25 H new ATOM 790 N LYS A 61 7.891 5.014 4.708 1.00 0.19 N ATOM 791 CA LYS A 61 8.826 3.971 4.349 1.00 0.22 C ATOM 792 C LYS A 61 8.256 3.125 3.223 1.00 0.20 C ATOM 793 O LYS A 61 8.986 2.626 2.364 1.00 0.28 O ATOM 794 CB LYS A 61 9.093 3.121 5.570 1.00 0.29 C ATOM 795 CG LYS A 61 9.624 3.929 6.740 1.00 0.37 C ATOM 796 CD LYS A 61 9.320 3.245 8.064 1.00 0.49 C ATOM 797 CE LYS A 61 9.536 1.746 7.961 1.00 1.13 C ATOM 798 NZ LYS A 61 9.241 1.043 9.235 1.00 1.71 N ATOM 0 H LYS A 61 7.511 4.931 5.651 1.00 0.19 H new ATOM 0 HA LYS A 61 9.760 4.411 4.001 1.00 0.22 H new ATOM 0 HB2 LYS A 61 8.172 2.620 5.868 1.00 0.29 H new ATOM 0 HB3 LYS A 61 9.812 2.342 5.316 1.00 0.29 H new ATOM 0 HG2 LYS A 61 10.701 4.061 6.635 1.00 0.37 H new ATOM 0 HG3 LYS A 61 9.178 4.924 6.731 1.00 0.37 H new ATOM 0 HD2 LYS A 61 9.959 3.656 8.845 1.00 0.49 H new ATOM 0 HD3 LYS A 61 8.290 3.449 8.355 1.00 0.49 H new ATOM 0 HE2 LYS A 61 8.901 1.344 7.172 1.00 1.13 H new ATOM 0 HE3 LYS A 61 10.568 1.549 7.671 1.00 1.13 H new ATOM 0 HZ1 LYS A 61 9.403 0.023 9.114 1.00 1.71 H new ATOM 0 HZ2 LYS A 61 9.864 1.406 9.984 1.00 1.71 H new ATOM 0 HZ3 LYS A 61 8.249 1.207 9.500 1.00 1.71 H new ATOM 812 N PHE A 62 6.939 2.967 3.241 1.00 0.14 N ATOM 813 CA PHE A 62 6.233 2.300 2.168 1.00 0.13 C ATOM 814 C PHE A 62 6.427 3.075 0.883 1.00 0.13 C ATOM 815 O PHE A 62 6.880 2.531 -0.116 1.00 0.15 O ATOM 816 CB PHE A 62 4.743 2.206 2.495 1.00 0.14 C ATOM 817 CG PHE A 62 3.916 1.627 1.384 1.00 0.14 C ATOM 818 CD1 PHE A 62 3.774 0.261 1.264 1.00 0.16 C ATOM 819 CD2 PHE A 62 3.284 2.449 0.462 1.00 0.15 C ATOM 820 CE1 PHE A 62 3.020 -0.283 0.246 1.00 0.18 C ATOM 821 CE2 PHE A 62 2.530 1.912 -0.559 1.00 0.16 C ATOM 822 CZ PHE A 62 2.398 0.545 -0.668 1.00 0.17 C ATOM 0 H PHE A 62 6.338 3.297 3.997 1.00 0.14 H new ATOM 0 HA PHE A 62 6.630 1.292 2.051 1.00 0.13 H new ATOM 0 HB2 PHE A 62 4.614 1.595 3.388 1.00 0.14 H new ATOM 0 HB3 PHE A 62 4.369 3.202 2.733 1.00 0.14 H new ATOM 0 HD1 PHE A 62 4.259 -0.391 1.976 1.00 0.16 H new ATOM 0 HD2 PHE A 62 3.384 3.521 0.545 1.00 0.15 H new ATOM 0 HE1 PHE A 62 2.916 -1.355 0.163 1.00 0.18 H new ATOM 0 HE2 PHE A 62 2.044 2.561 -1.272 1.00 0.16 H new ATOM 0 HZ PHE A 62 1.809 0.121 -1.468 1.00 0.17 H new ATOM 832 N ARG A 63 6.073 4.352 0.934 1.00 0.12 N ATOM 833 CA ARG A 63 6.256 5.268 -0.180 1.00 0.15 C ATOM 834 C ARG A 63 7.680 5.191 -0.726 1.00 0.14 C ATOM 835 O ARG A 63 7.884 4.868 -1.893 1.00 0.16 O ATOM 836 CB ARG A 63 5.910 6.685 0.320 1.00 0.21 C ATOM 837 CG ARG A 63 6.358 7.851 -0.559 1.00 0.42 C ATOM 838 CD ARG A 63 7.798 8.249 -0.258 1.00 0.39 C ATOM 839 NE ARG A 63 8.080 9.642 -0.571 1.00 0.76 N ATOM 840 CZ ARG A 63 9.209 10.260 -0.230 1.00 1.06 C ATOM 841 NH1 ARG A 63 10.153 9.606 0.439 1.00 1.44 N ATOM 842 NH2 ARG A 63 9.393 11.532 -0.551 1.00 1.37 N ATOM 0 H ARG A 63 5.648 4.783 1.755 1.00 0.12 H new ATOM 0 HA ARG A 63 5.599 4.999 -1.007 1.00 0.15 H new ATOM 0 HB2 ARG A 63 4.829 6.748 0.443 1.00 0.21 H new ATOM 0 HB3 ARG A 63 6.352 6.814 1.308 1.00 0.21 H new ATOM 0 HG2 ARG A 63 6.267 7.574 -1.609 1.00 0.42 H new ATOM 0 HG3 ARG A 63 5.701 8.705 -0.397 1.00 0.42 H new ATOM 0 HD2 ARG A 63 8.006 8.070 0.797 1.00 0.39 H new ATOM 0 HD3 ARG A 63 8.472 7.610 -0.828 1.00 0.39 H new ATOM 0 HE ARG A 63 7.374 10.174 -1.080 1.00 0.76 H new ATOM 0 HH11 ARG A 63 10.014 8.628 0.693 1.00 1.44 H new ATOM 0 HH12 ARG A 63 11.017 10.082 0.699 1.00 1.44 H new ATOM 0 HH21 ARG A 63 8.669 12.039 -1.060 1.00 1.37 H new ATOM 0 HH22 ARG A 63 10.258 12.004 -0.289 1.00 1.37 H new ATOM 856 N SER A 64 8.638 5.502 0.131 1.00 0.13 N ATOM 857 CA SER A 64 10.055 5.502 -0.231 1.00 0.16 C ATOM 858 C SER A 64 10.497 4.237 -0.983 1.00 0.17 C ATOM 859 O SER A 64 11.331 4.310 -1.885 1.00 0.28 O ATOM 860 CB SER A 64 10.898 5.715 1.021 1.00 0.21 C ATOM 861 OG SER A 64 10.588 6.968 1.609 1.00 1.30 O ATOM 0 H SER A 64 8.460 5.763 1.101 1.00 0.13 H new ATOM 0 HA SER A 64 10.209 6.325 -0.929 1.00 0.16 H new ATOM 0 HB2 SER A 64 10.712 4.913 1.735 1.00 0.21 H new ATOM 0 HB3 SER A 64 11.957 5.676 0.767 1.00 0.21 H new ATOM 0 HG SER A 64 9.753 6.893 2.117 1.00 1.30 H new ATOM 867 N TRP A 65 9.940 3.088 -0.628 1.00 0.13 N ATOM 868 CA TRP A 65 10.266 1.844 -1.317 1.00 0.14 C ATOM 869 C TRP A 65 9.392 1.641 -2.554 1.00 0.13 C ATOM 870 O TRP A 65 9.897 1.386 -3.644 1.00 0.15 O ATOM 871 CB TRP A 65 10.143 0.659 -0.345 1.00 0.17 C ATOM 872 CG TRP A 65 9.857 -0.659 -1.005 1.00 0.17 C ATOM 873 CD1 TRP A 65 10.742 -1.533 -1.561 1.00 0.20 C ATOM 874 CD2 TRP A 65 8.574 -1.243 -1.162 1.00 0.16 C ATOM 875 NE1 TRP A 65 10.072 -2.635 -2.047 1.00 0.19 N ATOM 876 CE2 TRP A 65 8.737 -2.471 -1.817 1.00 0.16 C ATOM 877 CE3 TRP A 65 7.306 -0.832 -0.804 1.00 0.19 C ATOM 878 CZ2 TRP A 65 7.660 -3.295 -2.123 1.00 0.17 C ATOM 879 CZ3 TRP A 65 6.235 -1.644 -1.106 1.00 0.23 C ATOM 880 CH2 TRP A 65 6.418 -2.866 -1.761 1.00 0.21 C ATOM 0 H TRP A 65 9.263 2.989 0.129 1.00 0.13 H new ATOM 0 HA TRP A 65 11.297 1.904 -1.665 1.00 0.14 H new ATOM 0 HB2 TRP A 65 11.069 0.573 0.223 1.00 0.17 H new ATOM 0 HB3 TRP A 65 9.349 0.873 0.370 1.00 0.17 H new ATOM 0 HD1 TRP A 65 11.810 -1.384 -1.613 1.00 0.20 H new ATOM 0 HE1 TRP A 65 10.503 -3.440 -2.503 1.00 0.19 H new ATOM 0 HE3 TRP A 65 7.156 0.109 -0.296 1.00 0.19 H new ATOM 0 HZ2 TRP A 65 7.802 -4.239 -2.628 1.00 0.17 H new ATOM 0 HZ3 TRP A 65 5.238 -1.332 -0.833 1.00 0.23 H new ATOM 0 HH2 TRP A 65 5.559 -3.481 -1.984 1.00 0.21 H new ATOM 891 N TRP A 66 8.093 1.811 -2.390 1.00 0.12 N ATOM 892 CA TRP A 66 7.117 1.454 -3.412 1.00 0.13 C ATOM 893 C TRP A 66 7.122 2.443 -4.570 1.00 0.12 C ATOM 894 O TRP A 66 6.722 2.107 -5.687 1.00 0.19 O ATOM 895 CB TRP A 66 5.729 1.388 -2.775 1.00 0.16 C ATOM 896 CG TRP A 66 4.667 0.787 -3.644 1.00 0.19 C ATOM 897 CD1 TRP A 66 3.478 1.354 -3.978 1.00 0.23 C ATOM 898 CD2 TRP A 66 4.685 -0.497 -4.276 1.00 0.24 C ATOM 899 NE1 TRP A 66 2.757 0.506 -4.768 1.00 0.26 N ATOM 900 CE2 TRP A 66 3.474 -0.630 -4.967 1.00 0.27 C ATOM 901 CE3 TRP A 66 5.599 -1.547 -4.329 1.00 0.30 C ATOM 902 CZ2 TRP A 66 3.150 -1.755 -5.695 1.00 0.34 C ATOM 903 CZ3 TRP A 66 5.278 -2.676 -5.055 1.00 0.38 C ATOM 904 CH2 TRP A 66 4.062 -2.773 -5.732 1.00 0.39 C ATOM 0 H TRP A 66 7.680 2.202 -1.543 1.00 0.12 H new ATOM 0 HA TRP A 66 7.386 0.480 -3.821 1.00 0.13 H new ATOM 0 HB2 TRP A 66 5.795 0.810 -1.853 1.00 0.16 H new ATOM 0 HB3 TRP A 66 5.424 2.397 -2.497 1.00 0.16 H new ATOM 0 HD1 TRP A 66 3.151 2.334 -3.664 1.00 0.23 H new ATOM 0 HE1 TRP A 66 1.829 0.695 -5.148 1.00 0.26 H new ATOM 0 HE3 TRP A 66 6.544 -1.479 -3.810 1.00 0.30 H new ATOM 0 HZ2 TRP A 66 2.208 -1.830 -6.218 1.00 0.34 H new ATOM 0 HZ3 TRP A 66 5.979 -3.497 -5.100 1.00 0.38 H new ATOM 0 HH2 TRP A 66 3.837 -3.667 -6.295 1.00 0.39 H new ATOM 915 N ASN A 67 7.604 3.646 -4.317 1.00 0.17 N ATOM 916 CA ASN A 67 7.554 4.707 -5.313 1.00 0.17 C ATOM 917 C ASN A 67 8.856 4.805 -6.075 1.00 0.18 C ATOM 918 O ASN A 67 9.027 5.669 -6.929 1.00 0.22 O ATOM 919 CB ASN A 67 7.234 6.044 -4.665 1.00 0.20 C ATOM 920 CG ASN A 67 5.753 6.208 -4.417 1.00 0.23 C ATOM 921 OD1 ASN A 67 5.026 6.751 -5.246 1.00 0.31 O ATOM 922 ND2 ASN A 67 5.294 5.714 -3.287 1.00 0.38 N ATOM 0 H ASN A 67 8.035 3.915 -3.432 1.00 0.17 H new ATOM 0 HA ASN A 67 6.760 4.457 -6.016 1.00 0.17 H new ATOM 0 HB2 ASN A 67 7.772 6.128 -3.721 1.00 0.20 H new ATOM 0 HB3 ASN A 67 7.587 6.852 -5.306 1.00 0.20 H new ATOM 0 HD21 ASN A 67 4.299 5.774 -3.071 1.00 0.38 H new ATOM 0 HD22 ASN A 67 5.933 5.271 -2.627 1.00 0.38 H new ATOM 929 N SER A 68 9.787 3.936 -5.748 1.00 0.18 N ATOM 930 CA SER A 68 11.014 3.842 -6.517 1.00 0.22 C ATOM 931 C SER A 68 10.858 2.793 -7.602 1.00 0.22 C ATOM 932 O SER A 68 11.606 2.760 -8.576 1.00 0.24 O ATOM 933 CB SER A 68 12.195 3.493 -5.614 1.00 0.25 C ATOM 934 OG SER A 68 12.365 4.464 -4.595 1.00 0.85 O ATOM 0 H SER A 68 9.722 3.289 -4.963 1.00 0.18 H new ATOM 0 HA SER A 68 11.212 4.810 -6.977 1.00 0.22 H new ATOM 0 HB2 SER A 68 12.035 2.513 -5.164 1.00 0.25 H new ATOM 0 HB3 SER A 68 13.105 3.425 -6.211 1.00 0.25 H new ATOM 0 HG SER A 68 11.900 4.171 -3.783 1.00 0.85 H new ATOM 940 N ARG A 69 9.861 1.951 -7.423 1.00 0.20 N ATOM 941 CA ARG A 69 9.642 0.820 -8.295 1.00 0.22 C ATOM 942 C ARG A 69 8.347 0.982 -9.080 1.00 0.24 C ATOM 943 O ARG A 69 8.347 1.133 -10.299 1.00 0.27 O ATOM 944 CB ARG A 69 9.602 -0.464 -7.472 1.00 0.22 C ATOM 945 CG ARG A 69 9.319 -0.257 -5.989 1.00 0.29 C ATOM 946 CD ARG A 69 8.860 -1.541 -5.326 1.00 0.22 C ATOM 947 NE ARG A 69 9.764 -2.651 -5.609 1.00 0.84 N ATOM 948 CZ ARG A 69 9.353 -3.866 -5.971 1.00 0.99 C ATOM 949 NH1 ARG A 69 8.057 -4.103 -6.120 1.00 0.97 N ATOM 950 NH2 ARG A 69 10.234 -4.832 -6.206 1.00 1.70 N ATOM 0 H ARG A 69 9.180 2.033 -6.668 1.00 0.20 H new ATOM 0 HA ARG A 69 10.465 0.766 -9.008 1.00 0.22 H new ATOM 0 HB2 ARG A 69 8.838 -1.122 -7.886 1.00 0.22 H new ATOM 0 HB3 ARG A 69 10.557 -0.978 -7.578 1.00 0.22 H new ATOM 0 HG2 ARG A 69 10.219 0.108 -5.493 1.00 0.29 H new ATOM 0 HG3 ARG A 69 8.554 0.510 -5.867 1.00 0.29 H new ATOM 0 HD2 ARG A 69 8.796 -1.391 -4.248 1.00 0.22 H new ATOM 0 HD3 ARG A 69 7.858 -1.791 -5.673 1.00 0.22 H new ATOM 0 HE ARG A 69 10.767 -2.488 -5.525 1.00 0.84 H new ATOM 0 HH11 ARG A 69 7.380 -3.357 -5.958 1.00 0.97 H new ATOM 0 HH12 ARG A 69 7.737 -5.031 -6.397 1.00 0.97 H new ATOM 0 HH21 ARG A 69 11.232 -4.646 -6.110 1.00 1.70 H new ATOM 0 HH22 ARG A 69 9.912 -5.760 -6.483 1.00 1.70 H new ATOM 964 N THR A 70 7.252 0.964 -8.344 1.00 0.24 N ATOM 965 CA THR A 70 5.914 0.972 -8.918 1.00 0.26 C ATOM 966 C THR A 70 5.325 2.367 -8.977 1.00 0.25 C ATOM 967 O THR A 70 4.957 2.849 -10.049 1.00 0.29 O ATOM 968 CB THR A 70 4.988 0.124 -8.053 1.00 0.27 C ATOM 969 OG1 THR A 70 5.555 -1.176 -7.867 1.00 0.33 O ATOM 970 CG2 THR A 70 3.604 0.016 -8.665 1.00 0.31 C ATOM 0 H THR A 70 7.263 0.943 -7.324 1.00 0.24 H new ATOM 0 HA THR A 70 5.999 0.578 -9.931 1.00 0.26 H new ATOM 0 HB THR A 70 4.883 0.612 -7.084 1.00 0.27 H new ATOM 0 HG1 THR A 70 5.246 -1.549 -7.015 1.00 0.33 H new ATOM 0 HG21 THR A 70 2.969 -0.595 -8.023 1.00 0.31 H new ATOM 0 HG22 THR A 70 3.171 1.011 -8.762 1.00 0.31 H new ATOM 0 HG23 THR A 70 3.677 -0.446 -9.650 1.00 0.31 H new ATOM 978 N LYS A 71 5.224 2.986 -7.802 1.00 0.24 N ATOM 979 CA LYS A 71 4.524 4.251 -7.631 1.00 0.27 C ATOM 980 C LYS A 71 3.019 4.050 -7.718 1.00 0.30 C ATOM 981 O LYS A 71 2.278 4.969 -8.065 1.00 0.52 O ATOM 982 CB LYS A 71 4.989 5.277 -8.625 1.00 0.32 C ATOM 983 CG LYS A 71 6.415 5.737 -8.375 1.00 0.35 C ATOM 984 CD LYS A 71 7.124 6.145 -9.645 1.00 0.46 C ATOM 985 CE LYS A 71 7.269 4.967 -10.585 1.00 0.93 C ATOM 986 NZ LYS A 71 8.100 5.297 -11.773 1.00 1.20 N ATOM 0 H LYS A 71 5.628 2.620 -6.940 1.00 0.24 H new ATOM 0 HA LYS A 71 4.761 4.629 -6.637 1.00 0.27 H new ATOM 0 HB2 LYS A 71 4.918 4.861 -9.630 1.00 0.32 H new ATOM 0 HB3 LYS A 71 4.323 6.139 -8.589 1.00 0.32 H new ATOM 0 HG2 LYS A 71 6.405 6.578 -7.682 1.00 0.35 H new ATOM 0 HG3 LYS A 71 6.973 4.934 -7.894 1.00 0.35 H new ATOM 0 HD2 LYS A 71 6.567 6.942 -10.137 1.00 0.46 H new ATOM 0 HD3 LYS A 71 8.108 6.546 -9.404 1.00 0.46 H new ATOM 0 HE2 LYS A 71 7.718 4.130 -10.050 1.00 0.93 H new ATOM 0 HE3 LYS A 71 6.282 4.642 -10.913 1.00 0.93 H new ATOM 0 HZ1 LYS A 71 8.172 4.462 -12.389 1.00 1.20 H new ATOM 0 HZ2 LYS A 71 7.659 6.078 -12.299 1.00 1.20 H new ATOM 0 HZ3 LYS A 71 9.051 5.582 -11.463 1.00 1.20 H new ATOM 1000 N MET A 72 2.602 2.819 -7.385 1.00 0.31 N ATOM 1001 CA MET A 72 1.191 2.423 -7.206 1.00 0.32 C ATOM 1002 C MET A 72 0.221 2.974 -8.258 1.00 0.39 C ATOM 1003 O MET A 72 0.612 3.389 -9.350 1.00 0.72 O ATOM 1004 CB MET A 72 0.727 2.789 -5.791 1.00 0.35 C ATOM 1005 CG MET A 72 1.209 4.132 -5.310 1.00 0.40 C ATOM 1006 SD MET A 72 0.092 5.486 -5.708 1.00 1.11 S ATOM 1007 CE MET A 72 1.031 6.872 -5.072 1.00 1.20 C ATOM 0 H MET A 72 3.252 2.049 -7.228 1.00 0.31 H new ATOM 0 HA MET A 72 1.165 1.343 -7.350 1.00 0.32 H new ATOM 0 HB2 MET A 72 -0.363 2.776 -5.763 1.00 0.35 H new ATOM 0 HB3 MET A 72 1.073 2.022 -5.098 1.00 0.35 H new ATOM 0 HG2 MET A 72 1.348 4.093 -4.230 1.00 0.40 H new ATOM 0 HG3 MET A 72 2.185 4.337 -5.750 1.00 0.40 H new ATOM 0 HE1 MET A 72 0.476 7.795 -5.240 1.00 1.20 H new ATOM 0 HE2 MET A 72 1.198 6.738 -4.003 1.00 1.20 H new ATOM 0 HE3 MET A 72 1.991 6.927 -5.585 1.00 1.20 H new