USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 396 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 Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 64:sc= 0.935 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 142:sc= 0.554 (180deg=-1.54!) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.0184 USER MOD Single : A 27 SER OG : rot 82:sc= 0.37 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 137:sc= -1.67! (180deg=-5.74!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.177 USER MOD Single : A 43 ASN : amide:sc= -0.377 K(o=-0.38,f=-1.8!) USER MOD Single : A 44 LYS NZ :NH3+ 169:sc= -0.0304 (180deg=-0.269) USER MOD Single : A 46 GLN : amide:sc= -0.507 K(o=-0.51,f=-4.5!) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.126 USER MOD Single : A 51 LYS NZ :NH3+ -159:sc= -0.057 (180deg=-0.427) USER MOD ----------------------------------------------------------------- ATOM 30 N SER A 3 -10.042 5.517 -4.647 1.00 25.03 N ATOM 31 CA SER A 3 -9.327 5.611 -5.927 1.00 52.30 C ATOM 32 C SER A 3 -8.442 4.380 -6.154 1.00 34.44 C ATOM 33 O SER A 3 -7.525 4.126 -5.371 1.00 15.34 O ATOM 34 CB SER A 3 -8.454 6.877 -5.952 1.00 33.42 C ATOM 35 OG SER A 3 -7.684 6.973 -7.149 1.00 65.42 O ATOM 0 HA SER A 3 -10.069 5.660 -6.724 1.00 52.30 H new ATOM 0 HB2 SER A 3 -9.090 7.757 -5.859 1.00 33.42 H new ATOM 0 HB3 SER A 3 -7.786 6.873 -5.091 1.00 33.42 H new ATOM 0 HG SER A 3 -7.145 7.791 -7.126 1.00 65.42 H new ATOM 41 N PRO A 4 -8.699 3.594 -7.223 1.00 63.44 N ATOM 42 CA PRO A 4 -7.869 2.422 -7.557 1.00 52.34 C ATOM 43 C PRO A 4 -6.377 2.789 -7.658 1.00 1.13 C ATOM 44 O PRO A 4 -5.973 3.579 -8.515 1.00 25.31 O ATOM 45 CB PRO A 4 -8.426 1.949 -8.916 1.00 64.15 C ATOM 46 CG PRO A 4 -9.283 3.072 -9.411 1.00 63.23 C ATOM 47 CD PRO A 4 -9.800 3.771 -8.186 1.00 50.43 C ATOM 0 HA PRO A 4 -7.917 1.648 -6.791 1.00 52.34 H new ATOM 0 HB2 PRO A 4 -7.619 1.733 -9.617 1.00 64.15 H new ATOM 0 HB3 PRO A 4 -9.006 1.033 -8.805 1.00 64.15 H new ATOM 0 HG2 PRO A 4 -8.708 3.755 -10.036 1.00 63.23 H new ATOM 0 HG3 PRO A 4 -10.104 2.696 -10.021 1.00 63.23 H new ATOM 0 HD2 PRO A 4 -10.005 4.824 -8.377 1.00 50.43 H new ATOM 0 HD3 PRO A 4 -10.728 3.326 -7.827 1.00 50.43 H new ATOM 55 N THR A 5 -5.567 2.217 -6.771 1.00 4.01 N ATOM 56 CA THR A 5 -4.144 2.568 -6.667 1.00 60.54 C ATOM 57 C THR A 5 -3.268 1.311 -6.603 1.00 62.35 C ATOM 58 O THR A 5 -3.638 0.320 -5.972 1.00 54.05 O ATOM 59 CB THR A 5 -3.888 3.431 -5.404 1.00 71.45 C ATOM 60 OG1 THR A 5 -4.730 4.592 -5.427 1.00 25.12 O ATOM 61 CG2 THR A 5 -2.427 3.865 -5.305 1.00 4.35 C ATOM 0 H THR A 5 -5.870 1.503 -6.108 1.00 4.01 H new ATOM 0 HA THR A 5 -3.881 3.138 -7.558 1.00 60.54 H new ATOM 0 HB THR A 5 -4.121 2.819 -4.532 1.00 71.45 H new ATOM 0 HG1 THR A 5 -5.669 4.316 -5.374 1.00 25.12 H new ATOM 0 HG21 THR A 5 -2.286 4.468 -4.408 1.00 4.35 H new ATOM 0 HG22 THR A 5 -1.788 2.983 -5.254 1.00 4.35 H new ATOM 0 HG23 THR A 5 -2.162 4.454 -6.183 1.00 4.35 H new ATOM 69 N VAL A 6 -2.111 1.349 -7.260 1.00 13.20 N ATOM 70 CA VAL A 6 -1.182 0.216 -7.241 1.00 32.52 C ATOM 71 C VAL A 6 0.037 0.503 -6.350 1.00 40.23 C ATOM 72 O VAL A 6 0.808 1.440 -6.590 1.00 23.12 O ATOM 73 CB VAL A 6 -0.709 -0.178 -8.669 1.00 41.52 C ATOM 74 CG1 VAL A 6 -0.028 0.990 -9.381 1.00 70.53 C ATOM 75 CG2 VAL A 6 0.214 -1.395 -8.615 1.00 64.13 C ATOM 0 H VAL A 6 -1.793 2.147 -7.810 1.00 13.20 H new ATOM 0 HA VAL A 6 -1.734 -0.626 -6.822 1.00 32.52 H new ATOM 0 HB VAL A 6 -1.594 -0.441 -9.248 1.00 41.52 H new ATOM 0 HG11 VAL A 6 0.288 0.675 -10.376 1.00 70.53 H new ATOM 0 HG12 VAL A 6 -0.728 1.821 -9.469 1.00 70.53 H new ATOM 0 HG13 VAL A 6 0.842 1.308 -8.807 1.00 70.53 H new ATOM 0 HG21 VAL A 6 0.534 -1.654 -9.624 1.00 64.13 H new ATOM 0 HG22 VAL A 6 1.088 -1.162 -8.006 1.00 64.13 H new ATOM 0 HG23 VAL A 6 -0.320 -2.238 -8.176 1.00 64.13 H new ATOM 85 N ILE A 7 0.194 -0.298 -5.303 1.00 72.10 N ATOM 86 CA ILE A 7 1.354 -0.195 -4.421 1.00 10.43 C ATOM 87 C ILE A 7 2.460 -1.152 -4.875 1.00 15.24 C ATOM 88 O ILE A 7 2.374 -2.366 -4.682 1.00 14.24 O ATOM 89 CB ILE A 7 0.973 -0.498 -2.950 1.00 23.33 C ATOM 90 CG1 ILE A 7 -0.141 0.457 -2.488 1.00 13.02 C ATOM 91 CG2 ILE A 7 2.196 -0.387 -2.034 1.00 54.11 C ATOM 92 CD1 ILE A 7 -0.601 0.219 -1.067 1.00 25.33 C ATOM 0 H ILE A 7 -0.468 -1.028 -5.042 1.00 72.10 H new ATOM 0 HA ILE A 7 1.720 0.830 -4.478 1.00 10.43 H new ATOM 0 HB ILE A 7 0.604 -1.522 -2.891 1.00 23.33 H new ATOM 0 HG12 ILE A 7 0.214 1.484 -2.578 1.00 13.02 H new ATOM 0 HG13 ILE A 7 -0.995 0.355 -3.158 1.00 13.02 H new ATOM 0 HG21 ILE A 7 1.902 -0.604 -1.007 1.00 54.11 H new ATOM 0 HG22 ILE A 7 2.955 -1.101 -2.353 1.00 54.11 H new ATOM 0 HG23 ILE A 7 2.602 0.623 -2.089 1.00 54.11 H new ATOM 0 HD11 ILE A 7 -1.387 0.931 -0.815 1.00 25.33 H new ATOM 0 HD12 ILE A 7 -0.987 -0.796 -0.975 1.00 25.33 H new ATOM 0 HD13 ILE A 7 0.240 0.350 -0.386 1.00 25.33 H new ATOM 104 N THR A 8 3.491 -0.595 -5.496 1.00 15.32 N ATOM 105 CA THR A 8 4.625 -1.387 -5.976 1.00 14.10 C ATOM 106 C THR A 8 5.655 -1.589 -4.863 1.00 32.42 C ATOM 107 O THR A 8 6.203 -0.621 -4.345 1.00 34.41 O ATOM 108 CB THR A 8 5.319 -0.705 -7.179 1.00 52.42 C ATOM 109 OG1 THR A 8 4.383 -0.512 -8.253 1.00 4.44 O ATOM 110 CG2 THR A 8 6.502 -1.530 -7.676 1.00 51.55 C ATOM 0 H THR A 8 3.569 0.405 -5.682 1.00 15.32 H new ATOM 0 HA THR A 8 4.230 -2.353 -6.292 1.00 14.10 H new ATOM 0 HB THR A 8 5.689 0.263 -6.842 1.00 52.42 H new ATOM 0 HG1 THR A 8 4.835 -0.078 -9.007 1.00 4.44 H new ATOM 0 HG21 THR A 8 6.969 -1.024 -8.522 1.00 51.55 H new ATOM 0 HG22 THR A 8 7.231 -1.642 -6.873 1.00 51.55 H new ATOM 0 HG23 THR A 8 6.153 -2.514 -7.989 1.00 51.55 H new ATOM 118 N LEU A 9 5.909 -2.842 -4.496 1.00 51.24 N ATOM 119 CA LEU A 9 6.914 -3.164 -3.474 1.00 3.23 C ATOM 120 C LEU A 9 8.329 -3.190 -4.074 1.00 11.04 C ATOM 121 O LEU A 9 8.500 -3.388 -5.280 1.00 32.31 O ATOM 122 CB LEU A 9 6.592 -4.509 -2.806 1.00 61.45 C ATOM 123 CG LEU A 9 5.194 -4.603 -2.172 1.00 74.30 C ATOM 124 CD1 LEU A 9 4.991 -5.962 -1.505 1.00 44.42 C ATOM 125 CD2 LEU A 9 4.978 -3.468 -1.171 1.00 11.40 C ATOM 0 H LEU A 9 5.435 -3.655 -4.889 1.00 51.24 H new ATOM 0 HA LEU A 9 6.883 -2.381 -2.717 1.00 3.23 H new ATOM 0 HB2 LEU A 9 6.691 -5.300 -3.550 1.00 61.45 H new ATOM 0 HB3 LEU A 9 7.338 -4.702 -2.035 1.00 61.45 H new ATOM 0 HG LEU A 9 4.453 -4.502 -2.965 1.00 74.30 H new ATOM 0 HD11 LEU A 9 3.995 -6.006 -1.063 1.00 44.42 H new ATOM 0 HD12 LEU A 9 5.093 -6.752 -2.250 1.00 44.42 H new ATOM 0 HD13 LEU A 9 5.740 -6.100 -0.725 1.00 44.42 H new ATOM 0 HD21 LEU A 9 3.983 -3.553 -0.734 1.00 11.40 H new ATOM 0 HD22 LEU A 9 5.728 -3.531 -0.382 1.00 11.40 H new ATOM 0 HD23 LEU A 9 5.069 -2.510 -1.682 1.00 11.40 H new ATOM 137 N ASN A 10 9.338 -3.000 -3.224 1.00 62.41 N ATOM 138 CA ASN A 10 10.733 -2.878 -3.670 1.00 54.12 C ATOM 139 C ASN A 10 11.215 -4.140 -4.406 1.00 33.44 C ATOM 140 O ASN A 10 11.970 -4.050 -5.374 1.00 63.21 O ATOM 141 CB ASN A 10 11.637 -2.564 -2.468 1.00 23.15 C ATOM 142 CG ASN A 10 13.083 -2.320 -2.864 1.00 64.40 C ATOM 143 OD1 ASN A 10 13.900 -3.233 -2.875 1.00 4.12 O ATOM 144 ND2 ASN A 10 13.408 -1.089 -3.201 1.00 52.24 N ATOM 0 H ASN A 10 9.217 -2.926 -2.214 1.00 62.41 H new ATOM 0 HA ASN A 10 10.789 -2.056 -4.384 1.00 54.12 H new ATOM 0 HB2 ASN A 10 11.254 -1.684 -1.951 1.00 23.15 H new ATOM 0 HB3 ASN A 10 11.594 -3.393 -1.761 1.00 23.15 H new ATOM 0 HD21 ASN A 10 14.364 -0.873 -3.482 1.00 52.24 H new ATOM 0 HD22 ASN A 10 12.703 -0.352 -3.181 1.00 52.24 H new ATOM 151 N ASP A 11 10.766 -5.307 -3.956 1.00 3.25 N ATOM 152 CA ASP A 11 11.135 -6.574 -4.600 1.00 1.21 C ATOM 153 C ASP A 11 10.421 -6.776 -5.952 1.00 2.34 C ATOM 154 O ASP A 11 10.737 -7.711 -6.693 1.00 11.00 O ATOM 155 CB ASP A 11 10.835 -7.742 -3.664 1.00 1.05 C ATOM 156 CG ASP A 11 11.722 -7.730 -2.434 1.00 2.43 C ATOM 157 OD1 ASP A 11 11.345 -7.097 -1.428 1.00 63.12 O ATOM 158 OD2 ASP A 11 12.802 -8.356 -2.464 1.00 13.41 O ATOM 0 H ASP A 11 10.148 -5.408 -3.151 1.00 3.25 H new ATOM 0 HA ASP A 11 12.205 -6.535 -4.806 1.00 1.21 H new ATOM 0 HB2 ASP A 11 9.790 -7.701 -3.357 1.00 1.05 H new ATOM 0 HB3 ASP A 11 10.973 -8.681 -4.201 1.00 1.05 H new ATOM 163 N GLY A 12 9.463 -5.903 -6.273 1.00 23.22 N ATOM 164 CA GLY A 12 8.805 -5.960 -7.576 1.00 45.13 C ATOM 165 C GLY A 12 7.291 -6.174 -7.518 1.00 22.40 C ATOM 166 O GLY A 12 6.565 -5.665 -8.377 1.00 72.24 O ATOM 0 H GLY A 12 9.131 -5.160 -5.658 1.00 23.22 H new ATOM 0 HA2 GLY A 12 9.007 -5.032 -8.111 1.00 45.13 H new ATOM 0 HA3 GLY A 12 9.250 -6.767 -8.158 1.00 45.13 H new ATOM 170 N ARG A 13 6.808 -6.923 -6.523 1.00 43.13 N ATOM 171 CA ARG A 13 5.373 -7.251 -6.428 1.00 65.03 C ATOM 172 C ARG A 13 4.481 -5.997 -6.455 1.00 10.30 C ATOM 173 O ARG A 13 4.754 -5.010 -5.775 1.00 72.01 O ATOM 174 CB ARG A 13 5.066 -8.053 -5.150 1.00 22.33 C ATOM 175 CG ARG A 13 3.576 -8.361 -4.994 1.00 42.41 C ATOM 176 CD ARG A 13 3.251 -9.141 -3.724 1.00 40.31 C ATOM 177 NE ARG A 13 1.820 -9.452 -3.652 1.00 53.22 N ATOM 178 CZ ARG A 13 1.242 -10.077 -2.664 1.00 42.13 C ATOM 179 NH1 ARG A 13 1.922 -10.453 -1.630 1.00 44.15 N ATOM 180 NH2 ARG A 13 -0.028 -10.319 -2.710 1.00 44.52 N ATOM 0 H ARG A 13 7.380 -7.314 -5.774 1.00 43.13 H new ATOM 0 HA ARG A 13 5.146 -7.856 -7.305 1.00 65.03 H new ATOM 0 HB2 ARG A 13 5.627 -8.988 -5.168 1.00 22.33 H new ATOM 0 HB3 ARG A 13 5.410 -7.492 -4.281 1.00 22.33 H new ATOM 0 HG2 ARG A 13 3.017 -7.425 -4.990 1.00 42.41 H new ATOM 0 HG3 ARG A 13 3.237 -8.931 -5.859 1.00 42.41 H new ATOM 0 HD2 ARG A 13 3.829 -10.065 -3.702 1.00 40.31 H new ATOM 0 HD3 ARG A 13 3.545 -8.560 -2.850 1.00 40.31 H new ATOM 0 HE ARG A 13 1.233 -9.158 -4.433 1.00 53.22 H new ATOM 0 HH11 ARG A 13 2.923 -10.261 -1.580 1.00 44.15 H new ATOM 0 HH12 ARG A 13 1.458 -10.941 -0.864 1.00 44.15 H new ATOM 0 HH21 ARG A 13 -0.575 -10.021 -3.518 1.00 44.52 H new ATOM 0 HH22 ARG A 13 -0.482 -10.808 -1.939 1.00 44.52 H new ATOM 194 N GLU A 14 3.408 -6.054 -7.240 1.00 73.45 N ATOM 195 CA GLU A 14 2.433 -4.962 -7.312 1.00 75.24 C ATOM 196 C GLU A 14 1.146 -5.339 -6.559 1.00 21.32 C ATOM 197 O GLU A 14 0.592 -6.421 -6.759 1.00 20.43 O ATOM 198 CB GLU A 14 2.122 -4.642 -8.783 1.00 50.44 C ATOM 199 CG GLU A 14 3.355 -4.233 -9.589 1.00 33.13 C ATOM 200 CD GLU A 14 3.070 -4.058 -11.075 1.00 10.15 C ATOM 201 OE1 GLU A 14 3.001 -5.076 -11.799 1.00 21.44 O ATOM 202 OE2 GLU A 14 2.933 -2.902 -11.530 1.00 11.45 O ATOM 0 H GLU A 14 3.188 -6.849 -7.840 1.00 73.45 H new ATOM 0 HA GLU A 14 2.856 -4.076 -6.838 1.00 75.24 H new ATOM 0 HB2 GLU A 14 1.666 -5.516 -9.249 1.00 50.44 H new ATOM 0 HB3 GLU A 14 1.387 -3.838 -8.825 1.00 50.44 H new ATOM 0 HG2 GLU A 14 3.749 -3.299 -9.189 1.00 33.13 H new ATOM 0 HG3 GLU A 14 4.131 -4.987 -9.461 1.00 33.13 H new ATOM 209 N ILE A 15 0.685 -4.453 -5.682 1.00 71.31 N ATOM 210 CA ILE A 15 -0.540 -4.692 -4.906 1.00 13.42 C ATOM 211 C ILE A 15 -1.671 -3.743 -5.343 1.00 43.15 C ATOM 212 O ILE A 15 -1.478 -2.531 -5.432 1.00 43.31 O ATOM 213 CB ILE A 15 -0.286 -4.521 -3.382 1.00 23.32 C ATOM 214 CG1 ILE A 15 0.822 -5.482 -2.911 1.00 44.42 C ATOM 215 CG2 ILE A 15 -1.575 -4.757 -2.591 1.00 51.30 C ATOM 216 CD1 ILE A 15 1.153 -5.365 -1.434 1.00 4.14 C ATOM 0 H ILE A 15 1.138 -3.560 -5.486 1.00 71.31 H new ATOM 0 HA ILE A 15 -0.844 -5.721 -5.101 1.00 13.42 H new ATOM 0 HB ILE A 15 0.044 -3.498 -3.200 1.00 23.32 H new ATOM 0 HG12 ILE A 15 0.516 -6.506 -3.124 1.00 44.42 H new ATOM 0 HG13 ILE A 15 1.725 -5.292 -3.491 1.00 44.42 H new ATOM 0 HG21 ILE A 15 -1.377 -4.633 -1.526 1.00 51.30 H new ATOM 0 HG22 ILE A 15 -2.332 -4.038 -2.905 1.00 51.30 H new ATOM 0 HG23 ILE A 15 -1.936 -5.768 -2.777 1.00 51.30 H new ATOM 0 HD11 ILE A 15 1.941 -6.074 -1.181 1.00 4.14 H new ATOM 0 HD12 ILE A 15 1.492 -4.352 -1.216 1.00 4.14 H new ATOM 0 HD13 ILE A 15 0.264 -5.585 -0.843 1.00 4.14 H new ATOM 228 N GLN A 16 -2.850 -4.303 -5.604 1.00 3.52 N ATOM 229 CA GLN A 16 -4.003 -3.520 -6.069 1.00 52.00 C ATOM 230 C GLN A 16 -4.945 -3.136 -4.911 1.00 23.11 C ATOM 231 O GLN A 16 -5.512 -4.001 -4.238 1.00 5.03 O ATOM 232 CB GLN A 16 -4.778 -4.320 -7.126 1.00 3.32 C ATOM 233 CG GLN A 16 -3.980 -4.606 -8.395 1.00 64.32 C ATOM 234 CD GLN A 16 -4.725 -5.517 -9.354 1.00 0.21 C ATOM 235 OE1 GLN A 16 -4.580 -6.736 -9.317 1.00 71.14 O ATOM 236 NE2 GLN A 16 -5.541 -4.939 -10.211 1.00 52.45 N ATOM 0 H GLN A 16 -3.037 -5.301 -5.502 1.00 3.52 H new ATOM 0 HA GLN A 16 -3.623 -2.596 -6.505 1.00 52.00 H new ATOM 0 HB2 GLN A 16 -5.098 -5.266 -6.689 1.00 3.32 H new ATOM 0 HB3 GLN A 16 -5.681 -3.771 -7.393 1.00 3.32 H new ATOM 0 HG2 GLN A 16 -3.750 -3.666 -8.896 1.00 64.32 H new ATOM 0 HG3 GLN A 16 -3.029 -5.065 -8.127 1.00 64.32 H new ATOM 0 HE21 GLN A 16 -5.639 -3.924 -10.216 1.00 52.45 H new ATOM 0 HE22 GLN A 16 -6.075 -5.507 -10.869 1.00 52.45 H new ATOM 245 N ALA A 17 -5.117 -1.832 -4.696 1.00 1.53 N ATOM 246 CA ALA A 17 -6.003 -1.318 -3.644 1.00 54.12 C ATOM 247 C ALA A 17 -7.100 -0.409 -4.225 1.00 43.30 C ATOM 248 O ALA A 17 -6.918 0.211 -5.273 1.00 43.35 O ATOM 249 CB ALA A 17 -5.185 -0.564 -2.601 1.00 20.12 C ATOM 0 H ALA A 17 -4.652 -1.105 -5.239 1.00 1.53 H new ATOM 0 HA ALA A 17 -6.496 -2.167 -3.170 1.00 54.12 H new ATOM 0 HB1 ALA A 17 -5.848 -0.185 -1.823 1.00 20.12 H new ATOM 0 HB2 ALA A 17 -4.452 -1.238 -2.157 1.00 20.12 H new ATOM 0 HB3 ALA A 17 -4.669 0.270 -3.077 1.00 20.12 H new ATOM 255 N VAL A 18 -8.238 -0.332 -3.534 1.00 33.11 N ATOM 256 CA VAL A 18 -9.362 0.505 -3.973 1.00 22.35 C ATOM 257 C VAL A 18 -9.224 1.956 -3.472 1.00 62.05 C ATOM 258 O VAL A 18 -9.970 2.844 -3.893 1.00 22.23 O ATOM 259 CB VAL A 18 -10.721 -0.076 -3.499 1.00 11.32 C ATOM 260 CG1 VAL A 18 -10.945 -1.470 -4.080 1.00 3.50 C ATOM 261 CG2 VAL A 18 -10.799 -0.107 -1.975 1.00 53.23 C ATOM 0 H VAL A 18 -8.409 -0.839 -2.666 1.00 33.11 H new ATOM 0 HA VAL A 18 -9.338 0.508 -5.063 1.00 22.35 H new ATOM 0 HB VAL A 18 -11.513 0.577 -3.864 1.00 11.32 H new ATOM 0 HG11 VAL A 18 -11.903 -1.858 -3.735 1.00 3.50 H new ATOM 0 HG12 VAL A 18 -10.947 -1.415 -5.169 1.00 3.50 H new ATOM 0 HG13 VAL A 18 -10.145 -2.134 -3.752 1.00 3.50 H new ATOM 0 HG21 VAL A 18 -11.761 -0.518 -1.668 1.00 53.23 H new ATOM 0 HG22 VAL A 18 -9.996 -0.730 -1.582 1.00 53.23 H new ATOM 0 HG23 VAL A 18 -10.696 0.906 -1.585 1.00 53.23 H new ATOM 271 N ASP A 19 -8.272 2.187 -2.566 1.00 33.03 N ATOM 272 CA ASP A 19 -7.978 3.536 -2.066 1.00 40.53 C ATOM 273 C ASP A 19 -6.468 3.732 -1.816 1.00 64.32 C ATOM 274 O ASP A 19 -5.696 2.771 -1.809 1.00 11.51 O ATOM 275 CB ASP A 19 -8.791 3.839 -0.794 1.00 5.33 C ATOM 276 CG ASP A 19 -8.876 2.661 0.168 1.00 60.53 C ATOM 277 OD1 ASP A 19 -7.834 2.254 0.727 1.00 45.23 O ATOM 278 OD2 ASP A 19 -9.995 2.145 0.379 1.00 55.35 O ATOM 0 H ASP A 19 -7.688 1.456 -2.161 1.00 33.03 H new ATOM 0 HA ASP A 19 -8.276 4.245 -2.838 1.00 40.53 H new ATOM 0 HB2 ASP A 19 -8.341 4.687 -0.278 1.00 5.33 H new ATOM 0 HB3 ASP A 19 -9.799 4.138 -1.080 1.00 5.33 H new ATOM 283 N THR A 20 -6.055 4.985 -1.630 1.00 55.22 N ATOM 284 CA THR A 20 -4.637 5.324 -1.442 1.00 33.20 C ATOM 285 C THR A 20 -4.169 5.081 0.001 1.00 23.22 C ATOM 286 O THR A 20 -4.874 5.418 0.955 1.00 34.51 O ATOM 287 CB THR A 20 -4.361 6.800 -1.820 1.00 25.22 C ATOM 288 OG1 THR A 20 -5.276 7.666 -1.125 1.00 61.24 O ATOM 289 CG2 THR A 20 -4.495 7.014 -3.325 1.00 41.45 C ATOM 0 H THR A 20 -6.683 5.789 -1.605 1.00 55.22 H new ATOM 0 HA THR A 20 -4.075 4.665 -2.104 1.00 33.20 H new ATOM 0 HB THR A 20 -3.339 7.039 -1.526 1.00 25.22 H new ATOM 0 HG1 THR A 20 -5.094 8.598 -1.368 1.00 61.24 H new ATOM 0 HG21 THR A 20 -4.296 8.059 -3.563 1.00 41.45 H new ATOM 0 HG22 THR A 20 -3.779 6.380 -3.848 1.00 41.45 H new ATOM 0 HG23 THR A 20 -5.506 6.756 -3.641 1.00 41.45 H new ATOM 297 N PRO A 21 -2.956 4.517 0.178 1.00 11.54 N ATOM 298 CA PRO A 21 -2.438 4.145 1.507 1.00 61.11 C ATOM 299 C PRO A 21 -2.045 5.351 2.386 1.00 65.21 C ATOM 300 O PRO A 21 -1.253 6.202 1.980 1.00 25.01 O ATOM 301 CB PRO A 21 -1.205 3.296 1.170 1.00 51.34 C ATOM 302 CG PRO A 21 -0.741 3.814 -0.148 1.00 40.31 C ATOM 303 CD PRO A 21 -1.991 4.202 -0.899 1.00 4.24 C ATOM 0 HA PRO A 21 -3.195 3.630 2.098 1.00 61.11 H new ATOM 0 HB2 PRO A 21 -0.432 3.400 1.931 1.00 51.34 H new ATOM 0 HB3 PRO A 21 -1.456 2.237 1.114 1.00 51.34 H new ATOM 0 HG2 PRO A 21 -0.079 4.671 -0.021 1.00 40.31 H new ATOM 0 HG3 PRO A 21 -0.178 3.054 -0.691 1.00 40.31 H new ATOM 0 HD2 PRO A 21 -1.819 5.061 -1.548 1.00 4.24 H new ATOM 0 HD3 PRO A 21 -2.347 3.390 -1.533 1.00 4.24 H new ATOM 311 N LYS A 22 -2.596 5.405 3.601 1.00 51.51 N ATOM 312 CA LYS A 22 -2.245 6.451 4.571 1.00 41.42 C ATOM 313 C LYS A 22 -1.007 6.035 5.379 1.00 23.14 C ATOM 314 O LYS A 22 -0.871 4.870 5.744 1.00 75.14 O ATOM 315 CB LYS A 22 -3.411 6.688 5.541 1.00 31.21 C ATOM 316 CG LYS A 22 -3.235 7.919 6.430 1.00 44.43 C ATOM 317 CD LYS A 22 -4.190 7.935 7.629 1.00 71.13 C ATOM 318 CE LYS A 22 -5.648 7.666 7.246 1.00 30.20 C ATOM 319 NZ LYS A 22 -5.934 6.214 7.089 1.00 55.13 N ATOM 0 H LYS A 22 -3.288 4.737 3.939 1.00 51.51 H new ATOM 0 HA LYS A 22 -2.032 7.367 4.020 1.00 41.42 H new ATOM 0 HB2 LYS A 22 -4.332 6.794 4.968 1.00 31.21 H new ATOM 0 HB3 LYS A 22 -3.529 5.808 6.174 1.00 31.21 H new ATOM 0 HG2 LYS A 22 -2.207 7.955 6.791 1.00 44.43 H new ATOM 0 HG3 LYS A 22 -3.395 8.817 5.833 1.00 44.43 H new ATOM 0 HD2 LYS A 22 -3.867 7.186 8.352 1.00 71.13 H new ATOM 0 HD3 LYS A 22 -4.124 8.904 8.124 1.00 71.13 H new ATOM 0 HE2 LYS A 22 -6.304 8.082 8.010 1.00 30.20 H new ATOM 0 HE3 LYS A 22 -5.877 8.182 6.313 1.00 30.20 H new ATOM 0 HZ1 LYS A 22 -6.882 6.005 7.461 1.00 55.13 H new ATOM 0 HZ2 LYS A 22 -5.894 5.959 6.082 1.00 55.13 H new ATOM 0 HZ3 LYS A 22 -5.226 5.662 7.614 1.00 55.13 H new ATOM 333 N TYR A 23 -0.113 6.978 5.669 1.00 65.40 N ATOM 334 CA TYR A 23 1.098 6.672 6.446 1.00 11.42 C ATOM 335 C TYR A 23 0.947 7.057 7.930 1.00 74.12 C ATOM 336 O TYR A 23 0.548 8.177 8.261 1.00 61.32 O ATOM 337 CB TYR A 23 2.318 7.385 5.845 1.00 52.44 C ATOM 338 CG TYR A 23 3.609 7.133 6.607 1.00 10.42 C ATOM 339 CD1 TYR A 23 4.132 5.847 6.722 1.00 23.13 C ATOM 340 CD2 TYR A 23 4.304 8.177 7.212 1.00 73.32 C ATOM 341 CE1 TYR A 23 5.303 5.611 7.417 1.00 10.04 C ATOM 342 CE2 TYR A 23 5.476 7.947 7.907 1.00 62.53 C ATOM 343 CZ TYR A 23 5.971 6.663 8.007 1.00 43.35 C ATOM 344 OH TYR A 23 7.141 6.430 8.697 1.00 34.31 O ATOM 0 H TYR A 23 -0.198 7.953 5.383 1.00 65.40 H new ATOM 0 HA TYR A 23 1.246 5.593 6.395 1.00 11.42 H new ATOM 0 HB2 TYR A 23 2.446 7.059 4.813 1.00 52.44 H new ATOM 0 HB3 TYR A 23 2.125 8.457 5.819 1.00 52.44 H new ATOM 0 HD1 TYR A 23 3.613 5.020 6.260 1.00 23.13 H new ATOM 0 HD2 TYR A 23 3.920 9.184 7.137 1.00 73.32 H new ATOM 0 HE1 TYR A 23 5.693 4.607 7.498 1.00 10.04 H new ATOM 0 HE2 TYR A 23 6.002 8.769 8.370 1.00 62.53 H new ATOM 0 HH TYR A 23 7.486 7.276 9.051 1.00 34.31 H new ATOM 354 N ASP A 24 1.273 6.115 8.813 1.00 70.11 N ATOM 355 CA ASP A 24 1.312 6.368 10.258 1.00 60.41 C ATOM 356 C ASP A 24 2.768 6.368 10.756 1.00 53.21 C ATOM 357 O ASP A 24 3.423 5.328 10.758 1.00 51.13 O ATOM 358 CB ASP A 24 0.497 5.297 10.999 1.00 35.41 C ATOM 359 CG ASP A 24 0.451 5.526 12.501 1.00 4.14 C ATOM 360 OD1 ASP A 24 -0.218 6.481 12.943 1.00 63.22 O ATOM 361 OD2 ASP A 24 1.082 4.755 13.250 1.00 34.51 O ATOM 0 H ASP A 24 1.517 5.159 8.553 1.00 70.11 H new ATOM 0 HA ASP A 24 0.874 7.346 10.459 1.00 60.41 H new ATOM 0 HB2 ASP A 24 -0.520 5.285 10.607 1.00 35.41 H new ATOM 0 HB3 ASP A 24 0.928 4.316 10.799 1.00 35.41 H new ATOM 366 N GLU A 25 3.273 7.530 11.174 1.00 15.10 N ATOM 367 CA GLU A 25 4.683 7.662 11.577 1.00 13.53 C ATOM 368 C GLU A 25 5.032 6.792 12.798 1.00 15.15 C ATOM 369 O GLU A 25 6.142 6.257 12.893 1.00 4.30 O ATOM 370 CB GLU A 25 5.024 9.129 11.876 1.00 32.23 C ATOM 371 CG GLU A 25 6.482 9.355 12.267 1.00 62.20 C ATOM 372 CD GLU A 25 6.798 10.814 12.551 1.00 42.13 C ATOM 373 OE1 GLU A 25 6.512 11.283 13.675 1.00 4.54 O ATOM 374 OE2 GLU A 25 7.323 11.505 11.649 1.00 22.41 O ATOM 0 H GLU A 25 2.733 8.393 11.244 1.00 15.10 H new ATOM 0 HA GLU A 25 5.281 7.309 10.737 1.00 13.53 H new ATOM 0 HB2 GLU A 25 4.796 9.732 10.997 1.00 32.23 H new ATOM 0 HB3 GLU A 25 4.382 9.485 12.682 1.00 32.23 H new ATOM 0 HG2 GLU A 25 6.713 8.760 13.151 1.00 62.20 H new ATOM 0 HG3 GLU A 25 7.128 8.998 11.465 1.00 62.20 H new ATOM 381 N GLU A 26 4.084 6.651 13.724 1.00 50.23 N ATOM 382 CA GLU A 26 4.316 5.902 14.967 1.00 1.24 C ATOM 383 C GLU A 26 4.565 4.410 14.697 1.00 13.14 C ATOM 384 O GLU A 26 5.558 3.840 15.154 1.00 45.14 O ATOM 385 CB GLU A 26 3.117 6.057 15.911 1.00 51.22 C ATOM 386 CG GLU A 26 2.703 7.504 16.145 1.00 32.01 C ATOM 387 CD GLU A 26 1.570 7.633 17.150 1.00 50.22 C ATOM 388 OE1 GLU A 26 0.459 7.137 16.865 1.00 24.12 O ATOM 389 OE2 GLU A 26 1.782 8.246 18.219 1.00 34.02 O ATOM 0 H GLU A 26 3.147 7.044 13.640 1.00 50.23 H new ATOM 0 HA GLU A 26 5.210 6.316 15.434 1.00 1.24 H new ATOM 0 HB2 GLU A 26 2.270 5.508 15.500 1.00 51.22 H new ATOM 0 HB3 GLU A 26 3.359 5.598 16.870 1.00 51.22 H new ATOM 0 HG2 GLU A 26 3.564 8.072 16.499 1.00 32.01 H new ATOM 0 HG3 GLU A 26 2.396 7.948 15.198 1.00 32.01 H new ATOM 396 N SER A 27 3.654 3.785 13.957 1.00 14.40 N ATOM 397 CA SER A 27 3.741 2.347 13.650 1.00 1.13 C ATOM 398 C SER A 27 4.618 2.080 12.417 1.00 24.32 C ATOM 399 O SER A 27 5.202 1.006 12.277 1.00 15.03 O ATOM 400 CB SER A 27 2.337 1.773 13.414 1.00 0.13 C ATOM 401 OG SER A 27 1.460 2.099 14.479 1.00 34.54 O ATOM 0 H SER A 27 2.840 4.248 13.553 1.00 14.40 H new ATOM 0 HA SER A 27 4.203 1.856 14.507 1.00 1.13 H new ATOM 0 HB2 SER A 27 1.936 2.162 12.478 1.00 0.13 H new ATOM 0 HB3 SER A 27 2.398 0.690 13.309 1.00 0.13 H new ATOM 0 HG SER A 27 1.113 3.006 14.351 1.00 34.54 H new ATOM 407 N GLY A 28 4.696 3.062 11.521 1.00 63.33 N ATOM 408 CA GLY A 28 5.504 2.926 10.310 1.00 42.22 C ATOM 409 C GLY A 28 4.800 2.182 9.176 1.00 22.24 C ATOM 410 O GLY A 28 5.416 1.867 8.156 1.00 52.23 O ATOM 0 H GLY A 28 4.213 3.956 11.609 1.00 63.33 H new ATOM 0 HA2 GLY A 28 5.786 3.919 9.960 1.00 42.22 H new ATOM 0 HA3 GLY A 28 6.427 2.401 10.558 1.00 42.22 H new ATOM 414 N PHE A 29 3.506 1.915 9.345 1.00 34.25 N ATOM 415 CA PHE A 29 2.737 1.149 8.356 1.00 5.15 C ATOM 416 C PHE A 29 1.846 2.054 7.488 1.00 53.55 C ATOM 417 O PHE A 29 1.475 3.161 7.889 1.00 73.42 O ATOM 418 CB PHE A 29 1.858 0.101 9.055 1.00 63.24 C ATOM 419 CG PHE A 29 2.630 -0.941 9.827 1.00 4.21 C ATOM 420 CD1 PHE A 29 3.339 -1.930 9.165 1.00 5.44 C ATOM 421 CD2 PHE A 29 2.641 -0.934 11.213 1.00 61.22 C ATOM 422 CE1 PHE A 29 4.043 -2.889 9.866 1.00 72.42 C ATOM 423 CE2 PHE A 29 3.343 -1.889 11.920 1.00 24.04 C ATOM 424 CZ PHE A 29 4.046 -2.868 11.245 1.00 55.42 C ATOM 0 H PHE A 29 2.965 2.216 10.156 1.00 34.25 H new ATOM 0 HA PHE A 29 3.460 0.656 7.706 1.00 5.15 H new ATOM 0 HB2 PHE A 29 1.177 0.611 9.736 1.00 63.24 H new ATOM 0 HB3 PHE A 29 1.244 -0.399 8.306 1.00 63.24 H new ATOM 0 HD1 PHE A 29 3.341 -1.951 8.085 1.00 5.44 H new ATOM 0 HD2 PHE A 29 2.093 -0.171 11.747 1.00 61.22 H new ATOM 0 HE1 PHE A 29 4.590 -3.654 9.335 1.00 72.42 H new ATOM 0 HE2 PHE A 29 3.343 -1.871 13.000 1.00 24.04 H new ATOM 0 HZ PHE A 29 4.597 -3.616 11.796 1.00 55.42 H new ATOM 434 N TYR A 30 1.511 1.561 6.297 1.00 10.24 N ATOM 435 CA TYR A 30 0.540 2.213 5.415 1.00 52.02 C ATOM 436 C TYR A 30 -0.817 1.501 5.486 1.00 2.25 C ATOM 437 O TYR A 30 -0.878 0.272 5.451 1.00 5.01 O ATOM 438 CB TYR A 30 1.041 2.215 3.962 1.00 63.23 C ATOM 439 CG TYR A 30 2.157 3.206 3.686 1.00 44.24 C ATOM 440 CD1 TYR A 30 3.487 2.883 3.935 1.00 4.33 C ATOM 441 CD2 TYR A 30 1.876 4.467 3.166 1.00 42.10 C ATOM 442 CE1 TYR A 30 4.500 3.786 3.676 1.00 14.53 C ATOM 443 CE2 TYR A 30 2.884 5.373 2.907 1.00 52.33 C ATOM 444 CZ TYR A 30 4.192 5.028 3.161 1.00 20.31 C ATOM 445 OH TYR A 30 5.200 5.928 2.901 1.00 33.14 O ATOM 0 H TYR A 30 1.903 0.700 5.915 1.00 10.24 H new ATOM 0 HA TYR A 30 0.422 3.243 5.752 1.00 52.02 H new ATOM 0 HB2 TYR A 30 1.390 1.214 3.709 1.00 63.23 H new ATOM 0 HB3 TYR A 30 0.203 2.437 3.302 1.00 63.23 H new ATOM 0 HD1 TYR A 30 3.732 1.911 4.337 1.00 4.33 H new ATOM 0 HD2 TYR A 30 0.851 4.741 2.962 1.00 42.10 H new ATOM 0 HE1 TYR A 30 5.528 3.521 3.876 1.00 14.53 H new ATOM 0 HE2 TYR A 30 2.648 6.348 2.507 1.00 52.33 H new ATOM 0 HH TYR A 30 4.816 6.754 2.541 1.00 33.14 H new ATOM 455 N GLU A 31 -1.898 2.273 5.576 1.00 64.14 N ATOM 456 CA GLU A 31 -3.255 1.712 5.626 1.00 2.14 C ATOM 457 C GLU A 31 -3.918 1.767 4.244 1.00 71.24 C ATOM 458 O GLU A 31 -4.134 2.850 3.698 1.00 22.31 O ATOM 459 CB GLU A 31 -4.124 2.506 6.609 1.00 14.12 C ATOM 460 CG GLU A 31 -3.550 2.637 8.014 1.00 50.20 C ATOM 461 CD GLU A 31 -4.417 3.521 8.896 1.00 41.34 C ATOM 462 OE1 GLU A 31 -4.300 4.757 8.806 1.00 52.42 O ATOM 463 OE2 GLU A 31 -5.246 2.983 9.662 1.00 44.24 O ATOM 0 H GLU A 31 -1.865 3.292 5.616 1.00 64.14 H new ATOM 0 HA GLU A 31 -3.172 0.675 5.952 1.00 2.14 H new ATOM 0 HB2 GLU A 31 -4.285 3.505 6.204 1.00 14.12 H new ATOM 0 HB3 GLU A 31 -5.101 2.028 6.675 1.00 14.12 H new ATOM 0 HG2 GLU A 31 -3.462 1.648 8.465 1.00 50.20 H new ATOM 0 HG3 GLU A 31 -2.544 3.053 7.959 1.00 50.20 H new ATOM 470 N PHE A 32 -4.268 0.607 3.696 1.00 13.23 N ATOM 471 CA PHE A 32 -4.926 0.543 2.386 1.00 11.24 C ATOM 472 C PHE A 32 -5.900 -0.640 2.299 1.00 4.44 C ATOM 473 O PHE A 32 -5.725 -1.662 2.969 1.00 73.02 O ATOM 474 CB PHE A 32 -3.884 0.455 1.262 1.00 41.40 C ATOM 475 CG PHE A 32 -3.006 -0.772 1.328 1.00 14.24 C ATOM 476 CD1 PHE A 32 -1.924 -0.826 2.196 1.00 34.32 C ATOM 477 CD2 PHE A 32 -3.260 -1.869 0.513 1.00 42.41 C ATOM 478 CE1 PHE A 32 -1.120 -1.946 2.251 1.00 4.43 C ATOM 479 CE2 PHE A 32 -2.457 -2.991 0.567 1.00 15.21 C ATOM 480 CZ PHE A 32 -1.384 -3.029 1.436 1.00 14.22 C ATOM 0 H PHE A 32 -4.110 -0.301 4.133 1.00 13.23 H new ATOM 0 HA PHE A 32 -5.502 1.460 2.264 1.00 11.24 H new ATOM 0 HB2 PHE A 32 -4.400 0.468 0.302 1.00 41.40 H new ATOM 0 HB3 PHE A 32 -3.252 1.343 1.297 1.00 41.40 H new ATOM 0 HD1 PHE A 32 -1.709 0.018 2.835 1.00 34.32 H new ATOM 0 HD2 PHE A 32 -4.096 -1.843 -0.171 1.00 42.41 H new ATOM 0 HE1 PHE A 32 -0.283 -1.976 2.933 1.00 4.43 H new ATOM 0 HE2 PHE A 32 -2.668 -3.838 -0.069 1.00 15.21 H new ATOM 0 HZ PHE A 32 -0.753 -3.904 1.478 1.00 14.22 H new ATOM 490 N LYS A 33 -6.923 -0.495 1.468 1.00 34.12 N ATOM 491 CA LYS A 33 -7.954 -1.522 1.309 1.00 71.24 C ATOM 492 C LYS A 33 -7.806 -2.252 -0.035 1.00 1.31 C ATOM 493 O LYS A 33 -7.999 -1.662 -1.096 1.00 11.21 O ATOM 494 CB LYS A 33 -9.329 -0.856 1.408 1.00 43.32 C ATOM 495 CG LYS A 33 -10.497 -1.819 1.570 1.00 2.21 C ATOM 496 CD LYS A 33 -11.844 -1.087 1.592 1.00 74.20 C ATOM 497 CE LYS A 33 -11.969 -0.088 2.749 1.00 63.33 C ATOM 498 NZ LYS A 33 -11.106 1.118 2.578 1.00 53.00 N ATOM 0 H LYS A 33 -7.065 0.331 0.887 1.00 34.12 H new ATOM 0 HA LYS A 33 -7.844 -2.266 2.098 1.00 71.24 H new ATOM 0 HB2 LYS A 33 -9.324 -0.169 2.254 1.00 43.32 H new ATOM 0 HB3 LYS A 33 -9.492 -0.257 0.512 1.00 43.32 H new ATOM 0 HG2 LYS A 33 -10.489 -2.540 0.752 1.00 2.21 H new ATOM 0 HG3 LYS A 33 -10.376 -2.384 2.494 1.00 2.21 H new ATOM 0 HD2 LYS A 33 -11.979 -0.559 0.648 1.00 74.20 H new ATOM 0 HD3 LYS A 33 -12.648 -1.820 1.665 1.00 74.20 H new ATOM 0 HE2 LYS A 33 -13.009 0.227 2.839 1.00 63.33 H new ATOM 0 HE3 LYS A 33 -11.705 -0.587 3.682 1.00 63.33 H new ATOM 0 HZ1 LYS A 33 -11.643 1.969 2.840 1.00 53.00 H new ATOM 0 HZ2 LYS A 33 -10.269 1.035 3.189 1.00 53.00 H new ATOM 0 HZ3 LYS A 33 -10.804 1.191 1.585 1.00 53.00 H new ATOM 512 N GLN A 34 -7.451 -3.535 0.014 1.00 53.32 N ATOM 513 CA GLN A 34 -7.283 -4.342 -1.205 1.00 62.41 C ATOM 514 C GLN A 34 -8.613 -4.516 -1.964 1.00 74.20 C ATOM 515 O GLN A 34 -9.687 -4.275 -1.415 1.00 11.31 O ATOM 516 CB GLN A 34 -6.692 -5.718 -0.855 1.00 12.24 C ATOM 517 CG GLN A 34 -5.299 -5.649 -0.230 1.00 71.00 C ATOM 518 CD GLN A 34 -4.717 -7.021 0.081 1.00 64.43 C ATOM 519 OE1 GLN A 34 -4.063 -7.637 -0.754 1.00 75.54 O ATOM 520 NE2 GLN A 34 -4.944 -7.511 1.286 1.00 51.24 N ATOM 0 H GLN A 34 -7.273 -4.042 0.881 1.00 53.32 H new ATOM 0 HA GLN A 34 -6.594 -3.808 -1.860 1.00 62.41 H new ATOM 0 HB2 GLN A 34 -7.365 -6.227 -0.165 1.00 12.24 H new ATOM 0 HB3 GLN A 34 -6.645 -6.324 -1.760 1.00 12.24 H new ATOM 0 HG2 GLN A 34 -4.628 -5.121 -0.908 1.00 71.00 H new ATOM 0 HG3 GLN A 34 -5.348 -5.065 0.689 1.00 71.00 H new ATOM 0 HE21 GLN A 34 -5.492 -6.975 1.960 1.00 51.24 H new ATOM 0 HE22 GLN A 34 -4.572 -8.425 1.543 1.00 51.24 H new ATOM 529 N LEU A 35 -8.531 -4.954 -3.226 1.00 44.15 N ATOM 530 CA LEU A 35 -9.720 -5.099 -4.096 1.00 61.21 C ATOM 531 C LEU A 35 -10.838 -5.955 -3.467 1.00 33.15 C ATOM 532 O LEU A 35 -12.020 -5.760 -3.759 1.00 45.25 O ATOM 533 CB LEU A 35 -9.324 -5.710 -5.448 1.00 43.34 C ATOM 534 CG LEU A 35 -8.341 -4.884 -6.293 1.00 52.03 C ATOM 535 CD1 LEU A 35 -8.060 -5.582 -7.620 1.00 41.35 C ATOM 536 CD2 LEU A 35 -8.875 -3.471 -6.528 1.00 35.21 C ATOM 0 H LEU A 35 -7.654 -5.217 -3.675 1.00 44.15 H new ATOM 0 HA LEU A 35 -10.116 -4.092 -4.231 1.00 61.21 H new ATOM 0 HB2 LEU A 35 -8.883 -6.690 -5.267 1.00 43.34 H new ATOM 0 HB3 LEU A 35 -10.230 -5.871 -6.032 1.00 43.34 H new ATOM 0 HG LEU A 35 -7.404 -4.802 -5.741 1.00 52.03 H new ATOM 0 HD11 LEU A 35 -7.362 -4.983 -8.205 1.00 41.35 H new ATOM 0 HD12 LEU A 35 -7.625 -6.563 -7.430 1.00 41.35 H new ATOM 0 HD13 LEU A 35 -8.991 -5.699 -8.174 1.00 41.35 H new ATOM 0 HD21 LEU A 35 -8.161 -2.907 -7.128 1.00 35.21 H new ATOM 0 HD22 LEU A 35 -9.828 -3.525 -7.054 1.00 35.21 H new ATOM 0 HD23 LEU A 35 -9.017 -2.972 -5.570 1.00 35.21 H new ATOM 548 N ASP A 36 -10.463 -6.910 -2.620 1.00 53.31 N ATOM 549 CA ASP A 36 -11.435 -7.801 -1.969 1.00 44.23 C ATOM 550 C ASP A 36 -12.161 -7.097 -0.799 1.00 33.34 C ATOM 551 O ASP A 36 -13.166 -7.592 -0.289 1.00 12.24 O ATOM 552 CB ASP A 36 -10.708 -9.058 -1.470 1.00 22.22 C ATOM 553 CG ASP A 36 -11.654 -10.114 -0.919 1.00 43.30 C ATOM 554 OD1 ASP A 36 -12.300 -10.816 -1.723 1.00 70.44 O ATOM 555 OD2 ASP A 36 -11.757 -10.251 0.318 1.00 51.43 O ATOM 0 H ASP A 36 -9.492 -7.091 -2.364 1.00 53.31 H new ATOM 0 HA ASP A 36 -12.195 -8.078 -2.699 1.00 44.23 H new ATOM 0 HB2 ASP A 36 -10.132 -9.487 -2.290 1.00 22.22 H new ATOM 0 HB3 ASP A 36 -9.997 -8.775 -0.694 1.00 22.22 H new ATOM 560 N GLY A 37 -11.659 -5.928 -0.403 1.00 34.31 N ATOM 561 CA GLY A 37 -12.180 -5.231 0.771 1.00 51.22 C ATOM 562 C GLY A 37 -11.260 -5.371 1.982 1.00 53.31 C ATOM 563 O GLY A 37 -11.480 -4.748 3.023 1.00 25.34 O ATOM 0 H GLY A 37 -10.895 -5.446 -0.876 1.00 34.31 H new ATOM 0 HA2 GLY A 37 -12.310 -4.175 0.536 1.00 51.22 H new ATOM 0 HA3 GLY A 37 -13.165 -5.626 1.018 1.00 51.22 H new ATOM 567 N LYS A 38 -10.222 -6.192 1.829 1.00 1.54 N ATOM 568 CA LYS A 38 -9.262 -6.472 2.902 1.00 32.11 C ATOM 569 C LYS A 38 -8.373 -5.254 3.203 1.00 24.01 C ATOM 570 O LYS A 38 -7.426 -4.968 2.466 1.00 24.30 O ATOM 571 CB LYS A 38 -8.384 -7.667 2.500 1.00 64.44 C ATOM 572 CG LYS A 38 -9.177 -8.934 2.191 1.00 13.20 C ATOM 573 CD LYS A 38 -8.301 -10.021 1.567 1.00 75.35 C ATOM 574 CE LYS A 38 -7.170 -10.453 2.493 1.00 14.43 C ATOM 575 NZ LYS A 38 -6.373 -11.561 1.907 1.00 12.34 N ATOM 0 H LYS A 38 -10.021 -6.683 0.958 1.00 1.54 H new ATOM 0 HA LYS A 38 -9.824 -6.705 3.807 1.00 32.11 H new ATOM 0 HB2 LYS A 38 -7.795 -7.395 1.624 1.00 64.44 H new ATOM 0 HB3 LYS A 38 -7.680 -7.877 3.305 1.00 64.44 H new ATOM 0 HG2 LYS A 38 -9.626 -9.313 3.109 1.00 13.20 H new ATOM 0 HG3 LYS A 38 -9.995 -8.693 1.512 1.00 13.20 H new ATOM 0 HD2 LYS A 38 -8.918 -10.886 1.322 1.00 75.35 H new ATOM 0 HD3 LYS A 38 -7.881 -9.653 0.631 1.00 75.35 H new ATOM 0 HE2 LYS A 38 -6.518 -9.602 2.693 1.00 14.43 H new ATOM 0 HE3 LYS A 38 -7.584 -10.769 3.450 1.00 14.43 H new ATOM 0 HZ1 LYS A 38 -5.613 -11.828 2.565 1.00 12.34 H new ATOM 0 HZ2 LYS A 38 -6.990 -12.381 1.739 1.00 12.34 H new ATOM 0 HZ3 LYS A 38 -5.957 -11.251 1.006 1.00 12.34 H new ATOM 589 N GLN A 39 -8.685 -4.534 4.276 1.00 4.43 N ATOM 590 CA GLN A 39 -7.872 -3.390 4.701 1.00 54.00 C ATOM 591 C GLN A 39 -6.658 -3.869 5.515 1.00 41.41 C ATOM 592 O GLN A 39 -6.798 -4.300 6.661 1.00 51.44 O ATOM 593 CB GLN A 39 -8.722 -2.413 5.528 1.00 64.24 C ATOM 594 CG GLN A 39 -7.983 -1.145 5.949 1.00 52.25 C ATOM 595 CD GLN A 39 -8.828 -0.239 6.829 1.00 74.23 C ATOM 596 OE1 GLN A 39 -9.680 -0.702 7.583 1.00 32.32 O ATOM 597 NE2 GLN A 39 -8.609 1.055 6.736 1.00 64.33 N ATOM 0 H GLN A 39 -9.494 -4.719 4.870 1.00 4.43 H new ATOM 0 HA GLN A 39 -7.509 -2.870 3.814 1.00 54.00 H new ATOM 0 HB2 GLN A 39 -9.601 -2.132 4.948 1.00 64.24 H new ATOM 0 HB3 GLN A 39 -9.080 -2.926 6.421 1.00 64.24 H new ATOM 0 HG2 GLN A 39 -7.074 -1.420 6.484 1.00 52.25 H new ATOM 0 HG3 GLN A 39 -7.675 -0.596 5.059 1.00 52.25 H new ATOM 0 HE21 GLN A 39 -7.894 1.407 6.100 1.00 64.33 H new ATOM 0 HE22 GLN A 39 -9.155 1.706 7.300 1.00 64.33 H new ATOM 606 N THR A 40 -5.471 -3.799 4.917 1.00 32.52 N ATOM 607 CA THR A 40 -4.247 -4.297 5.563 1.00 74.42 C ATOM 608 C THR A 40 -3.172 -3.209 5.663 1.00 22.25 C ATOM 609 O THR A 40 -3.259 -2.166 5.009 1.00 10.43 O ATOM 610 CB THR A 40 -3.662 -5.522 4.815 1.00 14.21 C ATOM 611 OG1 THR A 40 -2.518 -6.035 5.519 1.00 52.13 O ATOM 612 CG2 THR A 40 -3.271 -5.169 3.382 1.00 62.23 C ATOM 0 H THR A 40 -5.325 -3.404 3.988 1.00 32.52 H new ATOM 0 HA THR A 40 -4.537 -4.600 6.569 1.00 74.42 H new ATOM 0 HB THR A 40 -4.438 -6.287 4.776 1.00 14.21 H new ATOM 0 HG1 THR A 40 -2.158 -6.809 5.038 1.00 52.13 H new ATOM 0 HG21 THR A 40 -2.865 -6.052 2.888 1.00 62.23 H new ATOM 0 HG22 THR A 40 -4.151 -4.822 2.840 1.00 62.23 H new ATOM 0 HG23 THR A 40 -2.518 -4.381 3.394 1.00 62.23 H new ATOM 620 N ARG A 41 -2.161 -3.463 6.491 1.00 43.04 N ATOM 621 CA ARG A 41 -1.095 -2.491 6.755 1.00 42.13 C ATOM 622 C ARG A 41 0.301 -3.082 6.466 1.00 72.33 C ATOM 623 O ARG A 41 0.616 -4.198 6.892 1.00 11.11 O ATOM 624 CB ARG A 41 -1.189 -2.029 8.217 1.00 15.40 C ATOM 625 CG ARG A 41 -2.484 -1.281 8.544 1.00 71.45 C ATOM 626 CD ARG A 41 -2.718 -1.182 10.050 1.00 11.52 C ATOM 627 NE ARG A 41 -2.946 -2.499 10.643 1.00 75.23 N ATOM 628 CZ ARG A 41 -2.441 -2.899 11.781 1.00 31.10 C ATOM 629 NH1 ARG A 41 -1.727 -2.101 12.509 1.00 2.21 N ATOM 630 NH2 ARG A 41 -2.671 -4.099 12.200 1.00 72.11 N ATOM 0 H ARG A 41 -2.055 -4.342 6.997 1.00 43.04 H new ATOM 0 HA ARG A 41 -1.228 -1.640 6.087 1.00 42.13 H new ATOM 0 HB2 ARG A 41 -1.107 -2.898 8.869 1.00 15.40 H new ATOM 0 HB3 ARG A 41 -0.340 -1.382 8.440 1.00 15.40 H new ATOM 0 HG2 ARG A 41 -2.443 -0.279 8.116 1.00 71.45 H new ATOM 0 HG3 ARG A 41 -3.326 -1.792 8.078 1.00 71.45 H new ATOM 0 HD2 ARG A 41 -1.856 -0.713 10.523 1.00 11.52 H new ATOM 0 HD3 ARG A 41 -3.577 -0.540 10.245 1.00 11.52 H new ATOM 0 HE ARG A 41 -3.541 -3.152 10.133 1.00 75.23 H new ATOM 0 HH11 ARG A 41 -1.552 -1.146 12.197 1.00 2.21 H new ATOM 0 HH12 ARG A 41 -1.340 -2.428 13.394 1.00 2.21 H new ATOM 0 HH21 ARG A 41 -3.245 -4.732 11.644 1.00 72.11 H new ATOM 0 HH22 ARG A 41 -2.278 -4.413 13.087 1.00 72.11 H new ATOM 644 N ILE A 42 1.133 -2.333 5.739 1.00 23.13 N ATOM 645 CA ILE A 42 2.495 -2.780 5.397 1.00 0.21 C ATOM 646 C ILE A 42 3.536 -1.685 5.707 1.00 61.21 C ATOM 647 O ILE A 42 3.247 -0.495 5.596 1.00 15.22 O ATOM 648 CB ILE A 42 2.580 -3.191 3.903 1.00 11.34 C ATOM 649 CG1 ILE A 42 3.920 -3.884 3.606 1.00 64.14 C ATOM 650 CG2 ILE A 42 2.383 -1.979 2.994 1.00 71.13 C ATOM 651 CD1 ILE A 42 4.008 -4.464 2.208 1.00 33.01 C ATOM 0 H ILE A 42 0.892 -1.412 5.373 1.00 23.13 H new ATOM 0 HA ILE A 42 2.721 -3.650 6.013 1.00 0.21 H new ATOM 0 HB ILE A 42 1.777 -3.900 3.699 1.00 11.34 H new ATOM 0 HG12 ILE A 42 4.729 -3.166 3.744 1.00 64.14 H new ATOM 0 HG13 ILE A 42 4.075 -4.682 4.332 1.00 64.14 H new ATOM 0 HG21 ILE A 42 2.447 -2.292 1.952 1.00 71.13 H new ATOM 0 HG22 ILE A 42 1.404 -1.539 3.182 1.00 71.13 H new ATOM 0 HG23 ILE A 42 3.158 -1.240 3.199 1.00 71.13 H new ATOM 0 HD11 ILE A 42 4.981 -4.937 2.071 1.00 33.01 H new ATOM 0 HD12 ILE A 42 3.221 -5.206 2.072 1.00 33.01 H new ATOM 0 HD13 ILE A 42 3.885 -3.667 1.475 1.00 33.01 H new ATOM 663 N ASN A 43 4.741 -2.093 6.108 1.00 51.25 N ATOM 664 CA ASN A 43 5.774 -1.144 6.559 1.00 23.11 C ATOM 665 C ASN A 43 6.367 -0.318 5.398 1.00 73.24 C ATOM 666 O ASN A 43 6.412 -0.769 4.251 1.00 54.22 O ATOM 667 CB ASN A 43 6.890 -1.890 7.301 1.00 24.41 C ATOM 668 CG ASN A 43 7.895 -0.946 7.943 1.00 52.11 C ATOM 669 OD1 ASN A 43 7.558 0.159 8.349 1.00 61.52 O ATOM 670 ND2 ASN A 43 9.138 -1.364 8.032 1.00 25.21 N ATOM 0 H ASN A 43 5.030 -3.071 6.132 1.00 51.25 H new ATOM 0 HA ASN A 43 5.289 -0.442 7.237 1.00 23.11 H new ATOM 0 HB2 ASN A 43 6.449 -2.524 8.070 1.00 24.41 H new ATOM 0 HB3 ASN A 43 7.409 -2.548 6.604 1.00 24.41 H new ATOM 0 HD21 ASN A 43 9.850 -0.763 8.447 1.00 25.21 H new ATOM 0 HD22 ASN A 43 9.391 -2.289 7.686 1.00 25.21 H new ATOM 677 N LYS A 44 6.835 0.888 5.725 1.00 11.52 N ATOM 678 CA LYS A 44 7.374 1.834 4.735 1.00 0.34 C ATOM 679 C LYS A 44 8.560 1.268 3.924 1.00 53.54 C ATOM 680 O LYS A 44 8.742 1.620 2.761 1.00 33.11 O ATOM 681 CB LYS A 44 7.814 3.130 5.434 1.00 35.14 C ATOM 682 CG LYS A 44 8.910 2.920 6.476 1.00 13.31 C ATOM 683 CD LYS A 44 9.447 4.241 7.022 1.00 2.35 C ATOM 684 CE LYS A 44 10.535 4.022 8.068 1.00 1.34 C ATOM 685 NZ LYS A 44 11.657 3.197 7.548 1.00 11.02 N ATOM 0 H LYS A 44 6.853 1.240 6.682 1.00 11.52 H new ATOM 0 HA LYS A 44 6.567 2.029 4.029 1.00 0.34 H new ATOM 0 HB2 LYS A 44 8.169 3.836 4.683 1.00 35.14 H new ATOM 0 HB3 LYS A 44 6.949 3.585 5.916 1.00 35.14 H new ATOM 0 HG2 LYS A 44 8.518 2.322 7.298 1.00 13.31 H new ATOM 0 HG3 LYS A 44 9.728 2.353 6.031 1.00 13.31 H new ATOM 0 HD2 LYS A 44 9.846 4.838 6.202 1.00 2.35 H new ATOM 0 HD3 LYS A 44 8.629 4.811 7.462 1.00 2.35 H new ATOM 0 HE2 LYS A 44 10.919 4.987 8.398 1.00 1.34 H new ATOM 0 HE3 LYS A 44 10.103 3.535 8.942 1.00 1.34 H new ATOM 0 HZ1 LYS A 44 12.451 3.228 8.219 1.00 11.02 H new ATOM 0 HZ2 LYS A 44 11.340 2.213 7.432 1.00 11.02 H new ATOM 0 HZ3 LYS A 44 11.966 3.571 6.628 1.00 11.02 H new ATOM 699 N ASP A 45 9.362 0.395 4.528 1.00 32.22 N ATOM 700 CA ASP A 45 10.574 -0.111 3.864 1.00 30.31 C ATOM 701 C ASP A 45 10.250 -1.031 2.672 1.00 54.24 C ATOM 702 O ASP A 45 11.134 -1.370 1.878 1.00 3.22 O ATOM 703 CB ASP A 45 11.475 -0.840 4.869 1.00 23.22 C ATOM 704 CG ASP A 45 10.841 -2.078 5.487 1.00 34.20 C ATOM 705 OD1 ASP A 45 9.607 -2.235 5.424 1.00 42.24 O ATOM 706 OD2 ASP A 45 11.587 -2.899 6.067 1.00 13.41 O ATOM 0 H ASP A 45 9.203 0.023 5.464 1.00 32.22 H new ATOM 0 HA ASP A 45 11.105 0.755 3.469 1.00 30.31 H new ATOM 0 HB2 ASP A 45 12.399 -1.129 4.369 1.00 23.22 H new ATOM 0 HB3 ASP A 45 11.747 -0.148 5.666 1.00 23.22 H new ATOM 711 N GLN A 46 8.987 -1.430 2.555 1.00 74.32 N ATOM 712 CA GLN A 46 8.546 -2.316 1.475 1.00 73.22 C ATOM 713 C GLN A 46 8.129 -1.544 0.210 1.00 5.13 C ATOM 714 O GLN A 46 8.231 -2.067 -0.898 1.00 23.34 O ATOM 715 CB GLN A 46 7.372 -3.177 1.960 1.00 21.02 C ATOM 716 CG GLN A 46 7.710 -4.099 3.130 1.00 74.53 C ATOM 717 CD GLN A 46 8.590 -5.277 2.737 1.00 32.23 C ATOM 718 OE1 GLN A 46 9.399 -5.199 1.816 1.00 42.24 O ATOM 719 NE2 GLN A 46 8.435 -6.386 3.431 1.00 64.51 N ATOM 0 H GLN A 46 8.245 -1.153 3.198 1.00 74.32 H new ATOM 0 HA GLN A 46 9.395 -2.946 1.208 1.00 73.22 H new ATOM 0 HB2 GLN A 46 6.553 -2.521 2.254 1.00 21.02 H new ATOM 0 HB3 GLN A 46 7.012 -3.782 1.128 1.00 21.02 H new ATOM 0 HG2 GLN A 46 8.214 -3.521 3.904 1.00 74.53 H new ATOM 0 HG3 GLN A 46 6.784 -4.476 3.565 1.00 74.53 H new ATOM 0 HE21 GLN A 46 7.755 -6.421 4.191 1.00 64.51 H new ATOM 0 HE22 GLN A 46 8.995 -7.209 3.209 1.00 64.51 H new ATOM 728 N VAL A 47 7.667 -0.302 0.366 1.00 33.24 N ATOM 729 CA VAL A 47 7.109 0.447 -0.768 1.00 24.54 C ATOM 730 C VAL A 47 8.197 1.005 -1.710 1.00 25.30 C ATOM 731 O VAL A 47 9.064 1.786 -1.311 1.00 40.44 O ATOM 732 CB VAL A 47 6.163 1.592 -0.304 1.00 13.13 C ATOM 733 CG1 VAL A 47 6.896 2.619 0.557 1.00 64.03 C ATOM 734 CG2 VAL A 47 5.501 2.259 -1.510 1.00 61.04 C ATOM 0 H VAL A 47 7.666 0.203 1.252 1.00 33.24 H new ATOM 0 HA VAL A 47 6.522 -0.276 -1.334 1.00 24.54 H new ATOM 0 HB VAL A 47 5.385 1.149 0.318 1.00 13.13 H new ATOM 0 HG11 VAL A 47 6.201 3.402 0.861 1.00 64.03 H new ATOM 0 HG12 VAL A 47 7.300 2.129 1.443 1.00 64.03 H new ATOM 0 HG13 VAL A 47 7.711 3.060 -0.017 1.00 64.03 H new ATOM 0 HG21 VAL A 47 4.843 3.058 -1.168 1.00 61.04 H new ATOM 0 HG22 VAL A 47 6.269 2.676 -2.162 1.00 61.04 H new ATOM 0 HG23 VAL A 47 4.919 1.520 -2.061 1.00 61.04 H new ATOM 744 N ARG A 48 8.151 0.552 -2.960 1.00 25.24 N ATOM 745 CA ARG A 48 9.040 1.035 -4.023 1.00 74.43 C ATOM 746 C ARG A 48 8.520 2.351 -4.623 1.00 44.05 C ATOM 747 O ARG A 48 9.215 3.369 -4.623 1.00 74.03 O ATOM 748 CB ARG A 48 9.134 -0.036 -5.120 1.00 1.22 C ATOM 749 CG ARG A 48 10.159 0.243 -6.214 1.00 34.33 C ATOM 750 CD ARG A 48 10.163 -0.867 -7.265 1.00 0.21 C ATOM 751 NE ARG A 48 11.186 -0.666 -8.286 1.00 11.11 N ATOM 752 CZ ARG A 48 11.082 -1.079 -9.522 1.00 5.23 C ATOM 753 NH1 ARG A 48 10.008 -1.668 -9.940 1.00 12.13 N ATOM 754 NH2 ARG A 48 12.059 -0.895 -10.344 1.00 53.31 N ATOM 0 H ARG A 48 7.494 -0.164 -3.270 1.00 25.24 H new ATOM 0 HA ARG A 48 10.026 1.225 -3.598 1.00 74.43 H new ATOM 0 HB2 ARG A 48 9.375 -0.991 -4.653 1.00 1.22 H new ATOM 0 HB3 ARG A 48 8.153 -0.146 -5.583 1.00 1.22 H new ATOM 0 HG2 ARG A 48 9.935 1.198 -6.690 1.00 34.33 H new ATOM 0 HG3 ARG A 48 11.151 0.332 -5.772 1.00 34.33 H new ATOM 0 HD2 ARG A 48 10.327 -1.827 -6.775 1.00 0.21 H new ATOM 0 HD3 ARG A 48 9.184 -0.916 -7.741 1.00 0.21 H new ATOM 0 HE ARG A 48 12.037 -0.171 -8.018 1.00 11.11 H new ATOM 0 HH11 ARG A 48 9.226 -1.816 -9.302 1.00 12.13 H new ATOM 0 HH12 ARG A 48 9.943 -1.984 -10.908 1.00 12.13 H new ATOM 0 HH21 ARG A 48 12.910 -0.428 -10.029 1.00 53.31 H new ATOM 0 HH22 ARG A 48 11.981 -1.216 -11.309 1.00 53.31 H new ATOM 768 N THR A 49 7.291 2.307 -5.149 1.00 14.02 N ATOM 769 CA THR A 49 6.653 3.472 -5.791 1.00 65.23 C ATOM 770 C THR A 49 5.129 3.450 -5.593 1.00 22.02 C ATOM 771 O THR A 49 4.486 2.413 -5.781 1.00 52.21 O ATOM 772 CB THR A 49 6.929 3.524 -7.320 1.00 35.05 C ATOM 773 OG1 THR A 49 6.523 2.293 -7.942 1.00 41.31 O ATOM 774 CG2 THR A 49 8.402 3.786 -7.622 1.00 73.55 C ATOM 0 H THR A 49 6.709 1.469 -5.144 1.00 14.02 H new ATOM 0 HA THR A 49 7.088 4.350 -5.313 1.00 65.23 H new ATOM 0 HB THR A 49 6.347 4.351 -7.727 1.00 35.05 H new ATOM 0 HG1 THR A 49 6.700 2.339 -8.905 1.00 41.31 H new ATOM 0 HG21 THR A 49 8.553 3.815 -8.701 1.00 73.55 H new ATOM 0 HG22 THR A 49 8.698 4.741 -7.189 1.00 73.55 H new ATOM 0 HG23 THR A 49 9.009 2.989 -7.192 1.00 73.55 H new ATOM 782 N VAL A 50 4.554 4.595 -5.229 1.00 24.31 N ATOM 783 CA VAL A 50 3.097 4.721 -5.075 1.00 41.03 C ATOM 784 C VAL A 50 2.477 5.449 -6.279 1.00 15.31 C ATOM 785 O VAL A 50 2.695 6.647 -6.474 1.00 35.53 O ATOM 786 CB VAL A 50 2.720 5.486 -3.777 1.00 61.54 C ATOM 787 CG1 VAL A 50 1.200 5.577 -3.615 1.00 0.01 C ATOM 788 CG2 VAL A 50 3.355 4.826 -2.553 1.00 62.31 C ATOM 0 H VAL A 50 5.071 5.452 -5.034 1.00 24.31 H new ATOM 0 HA VAL A 50 2.700 3.708 -5.015 1.00 41.03 H new ATOM 0 HB VAL A 50 3.112 6.500 -3.860 1.00 61.54 H new ATOM 0 HG11 VAL A 50 0.963 6.117 -2.698 1.00 0.01 H new ATOM 0 HG12 VAL A 50 0.774 6.106 -4.468 1.00 0.01 H new ATOM 0 HG13 VAL A 50 0.779 4.573 -3.563 1.00 0.01 H new ATOM 0 HG21 VAL A 50 3.077 5.379 -1.656 1.00 62.31 H new ATOM 0 HG22 VAL A 50 3.002 3.798 -2.470 1.00 62.31 H new ATOM 0 HG23 VAL A 50 4.440 4.829 -2.660 1.00 62.31 H new ATOM 798 N LYS A 51 1.707 4.718 -7.085 1.00 10.42 N ATOM 799 CA LYS A 51 1.059 5.290 -8.276 1.00 40.52 C ATOM 800 C LYS A 51 -0.418 4.883 -8.371 1.00 14.42 C ATOM 801 O LYS A 51 -0.787 3.753 -8.050 1.00 31.25 O ATOM 802 CB LYS A 51 1.791 4.849 -9.553 1.00 35.23 C ATOM 803 CG LYS A 51 3.166 5.483 -9.734 1.00 10.13 C ATOM 804 CD LYS A 51 3.860 4.968 -10.990 1.00 64.35 C ATOM 805 CE LYS A 51 5.077 5.813 -11.347 1.00 71.04 C ATOM 806 NZ LYS A 51 4.694 7.208 -11.707 1.00 13.20 N ATOM 0 H LYS A 51 1.514 3.727 -6.939 1.00 10.42 H new ATOM 0 HA LYS A 51 1.111 6.374 -8.180 1.00 40.52 H new ATOM 0 HB2 LYS A 51 1.902 3.765 -9.539 1.00 35.23 H new ATOM 0 HB3 LYS A 51 1.173 5.095 -10.416 1.00 35.23 H new ATOM 0 HG2 LYS A 51 3.063 6.567 -9.793 1.00 10.13 H new ATOM 0 HG3 LYS A 51 3.784 5.268 -8.862 1.00 10.13 H new ATOM 0 HD2 LYS A 51 4.167 3.933 -10.838 1.00 64.35 H new ATOM 0 HD3 LYS A 51 3.157 4.973 -11.823 1.00 64.35 H new ATOM 0 HE2 LYS A 51 5.767 5.831 -10.504 1.00 71.04 H new ATOM 0 HE3 LYS A 51 5.606 5.354 -12.182 1.00 71.04 H new ATOM 0 HZ1 LYS A 51 5.453 7.642 -12.270 1.00 13.20 H new ATOM 0 HZ2 LYS A 51 3.815 7.194 -12.263 1.00 13.20 H new ATOM 0 HZ3 LYS A 51 4.546 7.762 -10.840 1.00 13.20 H new ATOM 820 N ASP A 52 -1.259 5.816 -8.815 1.00 25.24 N ATOM 821 CA ASP A 52 -2.672 5.521 -9.061 1.00 72.31 C ATOM 822 C ASP A 52 -2.828 4.648 -10.316 1.00 54.13 C ATOM 823 O ASP A 52 -1.958 4.627 -11.183 1.00 1.52 O ATOM 824 CB ASP A 52 -3.468 6.820 -9.245 1.00 62.41 C ATOM 825 CG ASP A 52 -3.274 7.796 -8.097 1.00 25.23 C ATOM 826 OD1 ASP A 52 -3.774 7.529 -6.988 1.00 52.34 O ATOM 827 OD2 ASP A 52 -2.623 8.843 -8.305 1.00 50.15 O ATOM 0 H ASP A 52 -0.989 6.780 -9.012 1.00 25.24 H new ATOM 0 HA ASP A 52 -3.060 4.981 -8.197 1.00 72.31 H new ATOM 0 HB2 ASP A 52 -3.165 7.297 -10.177 1.00 62.41 H new ATOM 0 HB3 ASP A 52 -4.528 6.582 -9.338 1.00 62.41 H new