USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 353 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 2 SER OG : rot 177:sc= 0.887 USER MOD Set 1.2: A 5 THR OG1 : rot 107:sc= 1.03 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.46 K(o=-1.5,f=-3.2) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc=-0.00787 K(o=-0.0079,f=-1.8!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0229 X(o=-0.023,f=-0.023) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.006 0.305 4.552 1.00 31.32 N ATOM 2 CA GLY A 1 0.575 -0.652 3.549 1.00 4.24 C ATOM 3 C GLY A 1 1.722 -1.487 3.015 1.00 31.43 C ATOM 4 O GLY A 1 2.134 -1.326 1.867 1.00 60.13 O ATOM 0 H1 GLY A 1 0.186 0.851 4.886 1.00 31.32 H new ATOM 0 H2 GLY A 1 1.434 -0.201 5.353 1.00 31.32 H new ATOM 0 H3 GLY A 1 1.707 0.951 4.137 1.00 31.32 H new ATOM 0 HA2 GLY A 1 -0.180 -1.310 3.979 1.00 4.24 H new ATOM 0 HA3 GLY A 1 0.101 -0.120 2.724 1.00 4.24 H new ATOM 8 N SER A 2 2.240 -2.382 3.851 1.00 74.00 N ATOM 9 CA SER A 2 3.349 -3.242 3.458 1.00 25.42 C ATOM 10 C SER A 2 3.131 -4.670 3.951 1.00 4.44 C ATOM 11 O SER A 2 3.833 -5.162 4.835 1.00 33.14 O ATOM 12 CB SER A 2 4.667 -2.695 4.011 1.00 71.30 C ATOM 13 OG SER A 2 5.768 -3.137 3.236 1.00 31.50 O ATOM 0 H SER A 2 1.909 -2.530 4.804 1.00 74.00 H new ATOM 0 HA SER A 2 3.398 -3.256 2.369 1.00 25.42 H new ATOM 0 HB2 SER A 2 4.638 -1.605 4.018 1.00 71.30 H new ATOM 0 HB3 SER A 2 4.793 -3.017 5.045 1.00 71.30 H new ATOM 0 HG SER A 2 6.593 -2.735 3.580 1.00 31.50 H new ATOM 19 N PRO A 3 2.135 -5.351 3.367 1.00 51.11 N ATOM 20 CA PRO A 3 1.800 -6.731 3.730 1.00 64.33 C ATOM 21 C PRO A 3 2.870 -7.723 3.286 1.00 43.15 C ATOM 22 O PRO A 3 3.167 -8.687 3.991 1.00 61.42 O ATOM 23 CB PRO A 3 0.490 -6.987 2.981 1.00 61.32 C ATOM 24 CG PRO A 3 0.524 -6.048 1.825 1.00 4.43 C ATOM 25 CD PRO A 3 1.258 -4.826 2.306 1.00 23.53 C ATOM 0 HA PRO A 3 1.722 -6.861 4.809 1.00 64.33 H new ATOM 0 HB2 PRO A 3 0.420 -8.022 2.648 1.00 61.32 H new ATOM 0 HB3 PRO A 3 -0.374 -6.799 3.619 1.00 61.32 H new ATOM 0 HG2 PRO A 3 1.032 -6.498 0.972 1.00 4.43 H new ATOM 0 HG3 PRO A 3 -0.484 -5.794 1.498 1.00 4.43 H new ATOM 0 HD2 PRO A 3 1.831 -4.360 1.505 1.00 23.53 H new ATOM 0 HD3 PRO A 3 0.572 -4.070 2.689 1.00 23.53 H new ATOM 33 N ARG A 4 3.446 -7.479 2.113 1.00 63.11 N ATOM 34 CA ARG A 4 4.483 -8.352 1.575 1.00 40.41 C ATOM 35 C ARG A 4 5.601 -8.560 2.593 1.00 52.53 C ATOM 36 O ARG A 4 6.087 -9.676 2.778 1.00 4.52 O ATOM 37 CB ARG A 4 5.056 -7.762 0.285 1.00 65.41 C ATOM 38 CG ARG A 4 4.185 -8.006 -0.936 1.00 54.31 C ATOM 39 CD ARG A 4 4.255 -9.455 -1.391 1.00 41.01 C ATOM 40 NE ARG A 4 5.619 -9.859 -1.724 1.00 13.44 N ATOM 41 CZ ARG A 4 6.248 -9.480 -2.831 1.00 32.34 C ATOM 42 NH1 ARG A 4 5.639 -8.693 -3.707 1.00 22.02 N ATOM 43 NH2 ARG A 4 7.489 -9.889 -3.063 1.00 34.22 N ATOM 0 H ARG A 4 3.212 -6.685 1.517 1.00 63.11 H new ATOM 0 HA ARG A 4 4.031 -9.319 1.355 1.00 40.41 H new ATOM 0 HB2 ARG A 4 5.191 -6.688 0.415 1.00 65.41 H new ATOM 0 HB3 ARG A 4 6.043 -8.189 0.108 1.00 65.41 H new ATOM 0 HG2 ARG A 4 3.152 -7.746 -0.705 1.00 54.31 H new ATOM 0 HG3 ARG A 4 4.504 -7.353 -1.748 1.00 54.31 H new ATOM 0 HD2 ARG A 4 3.868 -10.101 -0.603 1.00 41.01 H new ATOM 0 HD3 ARG A 4 3.613 -9.593 -2.261 1.00 41.01 H new ATOM 0 HE ARG A 4 6.115 -10.465 -1.071 1.00 13.44 H new ATOM 0 HH11 ARG A 4 4.685 -8.377 -3.532 1.00 22.02 H new ATOM 0 HH12 ARG A 4 6.124 -8.404 -4.556 1.00 22.02 H new ATOM 0 HH21 ARG A 4 7.960 -10.495 -2.391 1.00 34.22 H new ATOM 0 HH22 ARG A 4 7.971 -9.598 -3.913 1.00 34.22 H new ATOM 57 N THR A 5 6.004 -7.477 3.250 1.00 5.12 N ATOM 58 CA THR A 5 7.065 -7.540 4.247 1.00 4.45 C ATOM 59 C THR A 5 6.700 -8.493 5.380 1.00 41.24 C ATOM 60 O THR A 5 7.574 -9.095 6.002 1.00 63.34 O ATOM 61 CB THR A 5 7.364 -6.149 4.839 1.00 54.23 C ATOM 62 OG1 THR A 5 7.530 -5.194 3.785 1.00 43.13 O ATOM 63 CG2 THR A 5 8.617 -6.185 5.700 1.00 12.53 C ATOM 0 H THR A 5 5.612 -6.546 3.110 1.00 5.12 H new ATOM 0 HA THR A 5 7.955 -7.909 3.737 1.00 4.45 H new ATOM 0 HB THR A 5 6.521 -5.856 5.465 1.00 54.23 H new ATOM 0 HG1 THR A 5 6.746 -4.607 3.749 1.00 43.13 H new ATOM 0 HG21 THR A 5 8.808 -5.192 6.107 1.00 12.53 H new ATOM 0 HG22 THR A 5 8.476 -6.891 6.518 1.00 12.53 H new ATOM 0 HG23 THR A 5 9.467 -6.498 5.093 1.00 12.53 H new ATOM 71 N GLU A 6 5.403 -8.625 5.641 1.00 44.21 N ATOM 72 CA GLU A 6 4.924 -9.506 6.699 1.00 11.33 C ATOM 73 C GLU A 6 5.048 -10.970 6.287 1.00 41.43 C ATOM 74 O GLU A 6 5.267 -11.845 7.124 1.00 64.41 O ATOM 75 CB GLU A 6 3.468 -9.183 7.042 1.00 51.24 C ATOM 76 CG GLU A 6 2.917 -10.005 8.194 1.00 32.41 C ATOM 77 CD GLU A 6 3.785 -9.927 9.435 1.00 43.23 C ATOM 78 OE1 GLU A 6 3.903 -8.824 10.008 1.00 4.10 O ATOM 79 OE2 GLU A 6 4.347 -10.969 9.832 1.00 72.20 O ATOM 0 H GLU A 6 4.666 -8.134 5.135 1.00 44.21 H new ATOM 0 HA GLU A 6 5.543 -9.341 7.581 1.00 11.33 H new ATOM 0 HB2 GLU A 6 3.389 -8.125 7.291 1.00 51.24 H new ATOM 0 HB3 GLU A 6 2.850 -9.350 6.160 1.00 51.24 H new ATOM 0 HG2 GLU A 6 1.913 -9.657 8.435 1.00 32.41 H new ATOM 0 HG3 GLU A 6 2.828 -11.046 7.883 1.00 32.41 H new ATOM 86 N TYR A 7 4.906 -11.227 4.991 1.00 11.13 N ATOM 87 CA TYR A 7 4.999 -12.584 4.467 1.00 70.30 C ATOM 88 C TYR A 7 6.425 -13.114 4.578 1.00 63.54 C ATOM 89 O TYR A 7 6.641 -14.286 4.885 1.00 73.33 O ATOM 90 CB TYR A 7 4.541 -12.622 3.008 1.00 34.52 C ATOM 91 CG TYR A 7 4.655 -13.990 2.373 1.00 15.03 C ATOM 92 CD1 TYR A 7 3.809 -15.026 2.751 1.00 52.34 C ATOM 93 CD2 TYR A 7 5.608 -14.246 1.395 1.00 14.10 C ATOM 94 CE1 TYR A 7 3.910 -16.277 2.174 1.00 41.33 C ATOM 95 CE2 TYR A 7 5.715 -15.494 0.812 1.00 41.55 C ATOM 96 CZ TYR A 7 4.864 -16.506 1.205 1.00 45.34 C ATOM 97 OH TYR A 7 4.968 -17.750 0.626 1.00 35.24 O ATOM 0 H TYR A 7 4.726 -10.513 4.285 1.00 11.13 H new ATOM 0 HA TYR A 7 4.346 -13.222 5.063 1.00 70.30 H new ATOM 0 HB2 TYR A 7 3.504 -12.290 2.953 1.00 34.52 H new ATOM 0 HB3 TYR A 7 5.134 -11.912 2.431 1.00 34.52 H new ATOM 0 HD1 TYR A 7 3.060 -14.850 3.509 1.00 52.34 H new ATOM 0 HD2 TYR A 7 6.276 -13.456 1.085 1.00 14.10 H new ATOM 0 HE1 TYR A 7 3.245 -17.071 2.480 1.00 41.33 H new ATOM 0 HE2 TYR A 7 6.461 -15.676 0.053 1.00 41.55 H new ATOM 0 HH TYR A 7 5.689 -17.743 -0.038 1.00 35.24 H new ATOM 107 N GLU A 8 7.395 -12.241 4.325 1.00 25.34 N ATOM 108 CA GLU A 8 8.802 -12.621 4.396 1.00 35.14 C ATOM 109 C GLU A 8 9.196 -12.984 5.825 1.00 35.23 C ATOM 110 O GLU A 8 9.897 -13.968 6.056 1.00 64.43 O ATOM 111 CB GLU A 8 9.687 -11.483 3.885 1.00 12.43 C ATOM 112 CG GLU A 8 9.749 -11.393 2.370 1.00 62.52 C ATOM 113 CD GLU A 8 10.672 -12.432 1.762 1.00 41.11 C ATOM 114 OE1 GLU A 8 11.608 -12.875 2.461 1.00 53.33 O ATOM 115 OE2 GLU A 8 10.459 -12.801 0.588 1.00 22.33 O ATOM 0 H GLU A 8 7.233 -11.267 4.069 1.00 25.34 H new ATOM 0 HA GLU A 8 8.948 -13.497 3.764 1.00 35.14 H new ATOM 0 HB2 GLU A 8 9.315 -10.538 4.282 1.00 12.43 H new ATOM 0 HB3 GLU A 8 10.696 -11.616 4.274 1.00 12.43 H new ATOM 0 HG2 GLU A 8 8.747 -11.519 1.961 1.00 62.52 H new ATOM 0 HG3 GLU A 8 10.088 -10.398 2.082 1.00 62.52 H new ATOM 122 N ALA A 9 8.739 -12.181 6.781 1.00 73.51 N ATOM 123 CA ALA A 9 9.042 -12.418 8.187 1.00 74.21 C ATOM 124 C ALA A 9 8.369 -13.692 8.686 1.00 33.15 C ATOM 125 O ALA A 9 8.689 -14.194 9.764 1.00 12.15 O ATOM 126 CB ALA A 9 8.609 -11.226 9.028 1.00 65.02 C ATOM 0 H ALA A 9 8.158 -11.361 6.607 1.00 73.51 H new ATOM 0 HA ALA A 9 10.120 -12.545 8.285 1.00 74.21 H new ATOM 0 HB1 ALA A 9 8.841 -11.416 10.076 1.00 65.02 H new ATOM 0 HB2 ALA A 9 9.140 -10.334 8.695 1.00 65.02 H new ATOM 0 HB3 ALA A 9 7.536 -11.073 8.916 1.00 65.02 H new ATOM 132 N CYS A 10 7.434 -14.211 7.897 1.00 43.21 N ATOM 133 CA CYS A 10 6.715 -15.426 8.259 1.00 14.10 C ATOM 134 C CYS A 10 7.477 -16.666 7.801 1.00 35.31 C ATOM 135 O CYS A 10 7.670 -17.608 8.570 1.00 13.24 O ATOM 136 CB CYS A 10 5.315 -15.417 7.642 1.00 35.43 C ATOM 137 SG CYS A 10 4.361 -16.940 7.942 1.00 34.13 S ATOM 0 H CYS A 10 7.157 -13.808 7.002 1.00 43.21 H new ATOM 0 HA CYS A 10 6.626 -15.457 9.345 1.00 14.10 H new ATOM 0 HB2 CYS A 10 4.759 -14.568 8.041 1.00 35.43 H new ATOM 0 HB3 CYS A 10 5.404 -15.263 6.567 1.00 35.43 H new ATOM 142 N ARG A 11 7.907 -16.659 6.544 1.00 51.13 N ATOM 143 CA ARG A 11 8.647 -17.783 5.983 1.00 54.02 C ATOM 144 C ARG A 11 10.025 -17.902 6.626 1.00 20.14 C ATOM 145 O ARG A 11 10.632 -18.973 6.625 1.00 61.12 O ATOM 146 CB ARG A 11 8.791 -17.621 4.469 1.00 64.05 C ATOM 147 CG ARG A 11 9.815 -16.573 4.063 1.00 31.11 C ATOM 148 CD ARG A 11 11.095 -17.214 3.550 1.00 0.11 C ATOM 149 NE ARG A 11 10.994 -17.588 2.142 1.00 34.21 N ATOM 150 CZ ARG A 11 10.982 -16.709 1.147 1.00 40.42 C ATOM 151 NH1 ARG A 11 11.066 -15.411 1.404 1.00 54.41 N ATOM 152 NH2 ARG A 11 10.887 -17.127 -0.109 1.00 2.11 N ATOM 0 H ARG A 11 7.756 -15.887 5.894 1.00 51.13 H new ATOM 0 HA ARG A 11 8.088 -18.695 6.193 1.00 54.02 H new ATOM 0 HB2 ARG A 11 9.073 -18.580 4.035 1.00 64.05 H new ATOM 0 HB3 ARG A 11 7.822 -17.353 4.047 1.00 64.05 H new ATOM 0 HG2 ARG A 11 9.393 -15.931 3.290 1.00 31.11 H new ATOM 0 HG3 ARG A 11 10.043 -15.936 4.917 1.00 31.11 H new ATOM 0 HD2 ARG A 11 11.926 -16.521 3.682 1.00 0.11 H new ATOM 0 HD3 ARG A 11 11.321 -18.099 4.145 1.00 0.11 H new ATOM 0 HE ARG A 11 10.929 -18.579 1.910 1.00 34.21 H new ATOM 0 HH11 ARG A 11 11.140 -15.086 2.368 1.00 54.41 H new ATOM 0 HH12 ARG A 11 11.057 -14.738 0.638 1.00 54.41 H new ATOM 0 HH21 ARG A 11 10.823 -18.125 -0.311 1.00 2.11 H new ATOM 0 HH22 ARG A 11 10.878 -16.451 -0.872 1.00 2.11 H new ATOM 166 N VAL A 12 10.514 -16.795 7.176 1.00 53.32 N ATOM 167 CA VAL A 12 11.820 -16.775 7.823 1.00 12.24 C ATOM 168 C VAL A 12 11.717 -17.208 9.282 1.00 51.15 C ATOM 169 O VAL A 12 12.575 -17.932 9.787 1.00 41.23 O ATOM 170 CB VAL A 12 12.457 -15.374 7.759 1.00 12.22 C ATOM 171 CG1 VAL A 12 13.795 -15.362 8.483 1.00 53.32 C ATOM 172 CG2 VAL A 12 12.619 -14.929 6.314 1.00 40.43 C ATOM 0 H VAL A 12 10.025 -15.900 7.186 1.00 53.32 H new ATOM 0 HA VAL A 12 12.452 -17.479 7.281 1.00 12.24 H new ATOM 0 HB VAL A 12 11.794 -14.669 8.260 1.00 12.22 H new ATOM 0 HG11 VAL A 12 14.230 -14.364 8.427 1.00 53.32 H new ATOM 0 HG12 VAL A 12 13.646 -15.635 9.528 1.00 53.32 H new ATOM 0 HG13 VAL A 12 14.469 -16.078 8.014 1.00 53.32 H new ATOM 0 HG21 VAL A 12 13.070 -13.937 6.287 1.00 40.43 H new ATOM 0 HG22 VAL A 12 13.261 -15.634 5.786 1.00 40.43 H new ATOM 0 HG23 VAL A 12 11.642 -14.896 5.832 1.00 40.43 H new ATOM 182 N ARG A 13 10.661 -16.760 9.953 1.00 71.41 N ATOM 183 CA ARG A 13 10.446 -17.101 11.354 1.00 73.10 C ATOM 184 C ARG A 13 9.883 -18.513 11.490 1.00 50.01 C ATOM 185 O ARG A 13 10.160 -19.212 12.465 1.00 62.22 O ATOM 186 CB ARG A 13 9.493 -16.096 12.005 1.00 65.21 C ATOM 187 CG ARG A 13 8.036 -16.307 11.629 1.00 51.20 C ATOM 188 CD ARG A 13 7.153 -15.199 12.181 1.00 54.44 C ATOM 189 NE ARG A 13 5.758 -15.617 12.298 1.00 63.04 N ATOM 190 CZ ARG A 13 5.324 -16.480 13.209 1.00 20.12 C ATOM 191 NH1 ARG A 13 6.171 -17.013 14.079 1.00 0.00 N ATOM 192 NH2 ARG A 13 4.040 -16.811 13.252 1.00 31.34 N ATOM 0 H ARG A 13 9.941 -16.160 9.549 1.00 71.41 H new ATOM 0 HA ARG A 13 11.409 -17.062 11.863 1.00 73.10 H new ATOM 0 HB2 ARG A 13 9.593 -16.162 13.088 1.00 65.21 H new ATOM 0 HB3 ARG A 13 9.791 -15.087 11.719 1.00 65.21 H new ATOM 0 HG2 ARG A 13 7.941 -16.343 10.544 1.00 51.20 H new ATOM 0 HG3 ARG A 13 7.696 -17.269 12.011 1.00 51.20 H new ATOM 0 HD2 ARG A 13 7.523 -14.894 13.160 1.00 54.44 H new ATOM 0 HD3 ARG A 13 7.217 -14.327 11.530 1.00 54.44 H new ATOM 0 HE ARG A 13 5.081 -15.225 11.644 1.00 63.04 H new ATOM 0 HH11 ARG A 13 7.159 -16.760 14.050 1.00 0.00 H new ATOM 0 HH12 ARG A 13 5.835 -17.676 14.778 1.00 0.00 H new ATOM 0 HH21 ARG A 13 3.385 -16.402 12.585 1.00 31.34 H new ATOM 0 HH22 ARG A 13 3.707 -17.474 13.952 1.00 31.34 H new ATOM 206 N CYS A 14 9.091 -18.926 10.506 1.00 12.21 N ATOM 207 CA CYS A 14 8.488 -20.253 10.515 1.00 33.02 C ATOM 208 C CYS A 14 9.521 -21.323 10.174 1.00 4.52 C ATOM 209 O CYS A 14 9.661 -22.315 10.889 1.00 55.40 O ATOM 210 CB CYS A 14 7.326 -20.315 9.521 1.00 65.20 C ATOM 211 SG CYS A 14 6.601 -21.975 9.328 1.00 62.14 S ATOM 0 H CYS A 14 8.852 -18.360 9.692 1.00 12.21 H new ATOM 0 HA CYS A 14 8.110 -20.446 11.519 1.00 33.02 H new ATOM 0 HB2 CYS A 14 6.547 -19.625 9.846 1.00 65.20 H new ATOM 0 HB3 CYS A 14 7.675 -19.967 8.549 1.00 65.20 H new ATOM 216 N GLN A 15 10.243 -21.112 9.078 1.00 1.02 N ATOM 217 CA GLN A 15 11.264 -22.058 8.643 1.00 75.14 C ATOM 218 C GLN A 15 12.265 -22.332 9.760 1.00 13.31 C ATOM 219 O GLN A 15 12.867 -23.404 9.819 1.00 2.32 O ATOM 220 CB GLN A 15 11.992 -21.523 7.409 1.00 41.32 C ATOM 221 CG GLN A 15 12.932 -20.366 7.711 1.00 35.40 C ATOM 222 CD GLN A 15 14.384 -20.796 7.777 1.00 33.44 C ATOM 223 OE1 GLN A 15 14.686 -21.977 7.956 1.00 42.40 O ATOM 224 NE2 GLN A 15 15.292 -19.839 7.633 1.00 1.44 N ATOM 0 H GLN A 15 10.140 -20.295 8.476 1.00 1.02 H new ATOM 0 HA GLN A 15 10.769 -22.995 8.387 1.00 75.14 H new ATOM 0 HB2 GLN A 15 12.561 -22.333 6.953 1.00 41.32 H new ATOM 0 HB3 GLN A 15 11.255 -21.199 6.674 1.00 41.32 H new ATOM 0 HG2 GLN A 15 12.818 -19.601 6.943 1.00 35.40 H new ATOM 0 HG3 GLN A 15 12.648 -19.911 8.660 1.00 35.40 H new ATOM 0 HE21 GLN A 15 14.997 -18.874 7.487 1.00 1.44 H new ATOM 0 HE22 GLN A 15 16.285 -20.069 7.669 1.00 1.44 H new ATOM 233 N VAL A 16 12.438 -21.355 10.645 1.00 30.00 N ATOM 234 CA VAL A 16 13.366 -21.491 11.761 1.00 12.35 C ATOM 235 C VAL A 16 12.638 -21.912 13.033 1.00 72.00 C ATOM 236 O VAL A 16 13.059 -21.580 14.141 1.00 52.25 O ATOM 237 CB VAL A 16 14.120 -20.175 12.027 1.00 4.53 C ATOM 238 CG1 VAL A 16 14.846 -19.712 10.773 1.00 54.12 C ATOM 239 CG2 VAL A 16 13.162 -19.103 12.525 1.00 4.21 C ATOM 0 H VAL A 16 11.948 -20.461 10.610 1.00 30.00 H new ATOM 0 HA VAL A 16 14.084 -22.263 11.484 1.00 12.35 H new ATOM 0 HB VAL A 16 14.864 -20.354 12.803 1.00 4.53 H new ATOM 0 HG11 VAL A 16 15.373 -18.781 10.981 1.00 54.12 H new ATOM 0 HG12 VAL A 16 15.563 -20.474 10.465 1.00 54.12 H new ATOM 0 HG13 VAL A 16 14.123 -19.550 9.973 1.00 54.12 H new ATOM 0 HG21 VAL A 16 13.712 -18.180 12.708 1.00 4.21 H new ATOM 0 HG22 VAL A 16 12.393 -18.924 11.773 1.00 4.21 H new ATOM 0 HG23 VAL A 16 12.693 -19.436 13.451 1.00 4.21 H new ATOM 249 N ALA A 17 11.543 -22.646 12.866 1.00 72.35 N ATOM 250 CA ALA A 17 10.757 -23.116 14.000 1.00 40.21 C ATOM 251 C ALA A 17 10.814 -24.635 14.116 1.00 74.23 C ATOM 252 O ALA A 17 11.080 -25.175 15.189 1.00 51.01 O ATOM 253 CB ALA A 17 9.315 -22.647 13.873 1.00 71.51 C ATOM 0 H ALA A 17 11.180 -22.928 11.956 1.00 72.35 H new ATOM 0 HA ALA A 17 11.186 -22.693 14.908 1.00 40.21 H new ATOM 0 HB1 ALA A 17 8.739 -23.005 14.727 1.00 71.51 H new ATOM 0 HB2 ALA A 17 9.288 -21.558 13.848 1.00 71.51 H new ATOM 0 HB3 ALA A 17 8.884 -23.042 12.953 1.00 71.51 H new ATOM 259 N GLU A 18 10.561 -25.319 13.004 1.00 54.21 N ATOM 260 CA GLU A 18 10.582 -26.777 12.983 1.00 55.42 C ATOM 261 C GLU A 18 11.138 -27.294 11.660 1.00 44.35 C ATOM 262 O GLU A 18 10.731 -26.850 10.586 1.00 55.14 O ATOM 263 CB GLU A 18 9.174 -27.332 13.208 1.00 32.43 C ATOM 264 CG GLU A 18 9.156 -28.793 13.627 1.00 11.23 C ATOM 265 CD GLU A 18 9.937 -29.043 14.903 1.00 74.31 C ATOM 266 OE1 GLU A 18 11.172 -29.201 14.821 1.00 25.45 O ATOM 267 OE2 GLU A 18 9.311 -29.081 15.983 1.00 14.10 O ATOM 0 H GLU A 18 10.339 -24.887 12.107 1.00 54.21 H new ATOM 0 HA GLU A 18 11.233 -27.117 13.789 1.00 55.42 H new ATOM 0 HB2 GLU A 18 8.676 -26.737 13.973 1.00 32.43 H new ATOM 0 HB3 GLU A 18 8.597 -27.219 12.290 1.00 32.43 H new ATOM 0 HG2 GLU A 18 8.124 -29.114 13.768 1.00 11.23 H new ATOM 0 HG3 GLU A 18 9.573 -29.402 12.825 1.00 11.23 H new ATOM 274 N HIS A 19 12.074 -28.235 11.745 1.00 54.50 N ATOM 275 CA HIS A 19 12.687 -28.813 10.555 1.00 43.22 C ATOM 276 C HIS A 19 11.899 -30.026 10.072 1.00 32.41 C ATOM 277 O HIS A 19 12.295 -31.168 10.302 1.00 64.24 O ATOM 278 CB HIS A 19 14.134 -29.212 10.844 1.00 24.44 C ATOM 279 CG HIS A 19 14.960 -29.409 9.610 1.00 0.13 C ATOM 280 ND1 HIS A 19 15.134 -30.637 9.009 1.00 70.51 N ATOM 281 CD2 HIS A 19 15.660 -28.523 8.863 1.00 20.43 C ATOM 282 CE1 HIS A 19 15.907 -30.500 7.946 1.00 13.43 C ATOM 283 NE2 HIS A 19 16.239 -29.226 7.835 1.00 23.14 N ATOM 0 H HIS A 19 12.424 -28.613 12.625 1.00 54.50 H new ATOM 0 HA HIS A 19 12.676 -28.059 9.768 1.00 43.22 H new ATOM 0 HB2 HIS A 19 14.597 -28.443 11.462 1.00 24.44 H new ATOM 0 HB3 HIS A 19 14.139 -30.134 11.425 1.00 24.44 H new ATOM 0 HD2 HIS A 19 15.747 -27.462 9.042 1.00 20.43 H new ATOM 0 HE1 HIS A 19 16.215 -31.294 7.282 1.00 13.43 H new ATOM 0 HE2 HIS A 19 16.830 -28.829 7.104 1.00 23.14 H new ATOM 291 N GLY A 20 10.779 -29.771 9.402 1.00 11.33 N ATOM 292 CA GLY A 20 9.952 -30.852 8.899 1.00 43.01 C ATOM 293 C GLY A 20 9.592 -30.674 7.437 1.00 14.14 C ATOM 294 O GLY A 20 10.113 -29.784 6.766 1.00 50.33 O ATOM 0 H GLY A 20 10.430 -28.834 9.199 1.00 11.33 H new ATOM 0 HA2 GLY A 20 10.478 -31.798 9.028 1.00 43.01 H new ATOM 0 HA3 GLY A 20 9.038 -30.912 9.490 1.00 43.01 H new ATOM 298 N VAL A 21 8.698 -31.524 6.942 1.00 33.12 N ATOM 299 CA VAL A 21 8.268 -31.457 5.551 1.00 62.15 C ATOM 300 C VAL A 21 6.803 -31.049 5.447 1.00 72.53 C ATOM 301 O VAL A 21 6.459 -30.112 4.728 1.00 2.40 O ATOM 302 CB VAL A 21 8.466 -32.808 4.837 1.00 52.55 C ATOM 303 CG1 VAL A 21 8.074 -32.699 3.371 1.00 72.22 C ATOM 304 CG2 VAL A 21 9.905 -33.279 4.979 1.00 60.24 C ATOM 0 H VAL A 21 8.257 -32.267 7.484 1.00 33.12 H new ATOM 0 HA VAL A 21 8.887 -30.703 5.064 1.00 62.15 H new ATOM 0 HB VAL A 21 7.818 -33.547 5.308 1.00 52.55 H new ATOM 0 HG11 VAL A 21 8.220 -33.662 2.883 1.00 72.22 H new ATOM 0 HG12 VAL A 21 7.026 -32.409 3.295 1.00 72.22 H new ATOM 0 HG13 VAL A 21 8.694 -31.947 2.883 1.00 72.22 H new ATOM 0 HG21 VAL A 21 10.027 -34.235 4.469 1.00 60.24 H new ATOM 0 HG22 VAL A 21 10.574 -32.542 4.535 1.00 60.24 H new ATOM 0 HG23 VAL A 21 10.146 -33.398 6.035 1.00 60.24 H new ATOM 314 N GLU A 22 5.944 -31.761 6.170 1.00 54.21 N ATOM 315 CA GLU A 22 4.514 -31.472 6.158 1.00 23.34 C ATOM 316 C GLU A 22 4.216 -30.169 6.893 1.00 4.43 C ATOM 317 O GLU A 22 3.454 -29.332 6.410 1.00 14.31 O ATOM 318 CB GLU A 22 3.734 -32.622 6.800 1.00 43.12 C ATOM 319 CG GLU A 22 3.339 -33.712 5.818 1.00 41.13 C ATOM 320 CD GLU A 22 2.692 -34.903 6.498 1.00 63.15 C ATOM 321 OE1 GLU A 22 3.368 -35.558 7.318 1.00 2.33 O ATOM 322 OE2 GLU A 22 1.509 -35.180 6.208 1.00 23.23 O ATOM 0 H GLU A 22 6.212 -32.541 6.770 1.00 54.21 H new ATOM 0 HA GLU A 22 4.200 -31.363 5.120 1.00 23.34 H new ATOM 0 HB2 GLU A 22 4.338 -33.061 7.594 1.00 43.12 H new ATOM 0 HB3 GLU A 22 2.834 -32.223 7.268 1.00 43.12 H new ATOM 0 HG2 GLU A 22 2.649 -33.300 5.082 1.00 41.13 H new ATOM 0 HG3 GLU A 22 4.224 -34.045 5.275 1.00 41.13 H new ATOM 329 N ARG A 23 4.823 -30.004 8.064 1.00 24.21 N ATOM 330 CA ARG A 23 4.622 -28.804 8.867 1.00 23.10 C ATOM 331 C ARG A 23 5.158 -27.571 8.145 1.00 23.04 C ATOM 332 O ARG A 23 4.587 -26.486 8.244 1.00 12.44 O ATOM 333 CB ARG A 23 5.310 -28.952 10.225 1.00 20.44 C ATOM 334 CG ARG A 23 4.764 -30.097 11.063 1.00 72.11 C ATOM 335 CD ARG A 23 5.417 -30.145 12.435 1.00 3.21 C ATOM 336 NE ARG A 23 4.885 -29.122 13.331 1.00 53.31 N ATOM 337 CZ ARG A 23 3.676 -29.182 13.879 1.00 3.04 C ATOM 338 NH1 ARG A 23 2.880 -30.211 13.625 1.00 11.02 N ATOM 339 NH2 ARG A 23 3.263 -28.212 14.685 1.00 53.34 N ATOM 0 H ARG A 23 5.458 -30.687 8.478 1.00 24.21 H new ATOM 0 HA ARG A 23 3.551 -28.676 9.022 1.00 23.10 H new ATOM 0 HB2 ARG A 23 6.378 -29.105 10.067 1.00 20.44 H new ATOM 0 HB3 ARG A 23 5.201 -28.021 10.782 1.00 20.44 H new ATOM 0 HG2 ARG A 23 3.686 -29.984 11.176 1.00 72.11 H new ATOM 0 HG3 ARG A 23 4.933 -31.041 10.545 1.00 72.11 H new ATOM 0 HD2 ARG A 23 5.261 -31.130 12.876 1.00 3.21 H new ATOM 0 HD3 ARG A 23 6.493 -30.010 12.329 1.00 3.21 H new ATOM 0 HE ARG A 23 5.473 -28.318 13.548 1.00 53.31 H new ATOM 0 HH11 ARG A 23 3.195 -30.959 13.008 1.00 11.02 H new ATOM 0 HH12 ARG A 23 1.952 -30.255 14.047 1.00 11.02 H new ATOM 0 HH21 ARG A 23 3.874 -27.420 14.884 1.00 53.34 H new ATOM 0 HH22 ARG A 23 2.335 -28.259 15.105 1.00 53.34 H new ATOM 353 N GLN A 24 6.259 -27.747 7.421 1.00 33.31 N ATOM 354 CA GLN A 24 6.872 -26.649 6.684 1.00 11.55 C ATOM 355 C GLN A 24 5.931 -26.125 5.604 1.00 31.14 C ATOM 356 O GLN A 24 5.608 -24.938 5.571 1.00 44.52 O ATOM 357 CB GLN A 24 8.189 -27.102 6.054 1.00 65.25 C ATOM 358 CG GLN A 24 9.159 -25.963 5.783 1.00 12.34 C ATOM 359 CD GLN A 24 9.985 -25.598 7.001 1.00 20.30 C ATOM 360 OE1 GLN A 24 9.447 -25.197 8.033 1.00 11.13 O ATOM 361 NE2 GLN A 24 11.301 -25.737 6.887 1.00 52.30 N ATOM 0 H GLN A 24 6.744 -28.639 7.329 1.00 33.31 H new ATOM 0 HA GLN A 24 7.073 -25.841 7.387 1.00 11.55 H new ATOM 0 HB2 GLN A 24 8.667 -27.826 6.714 1.00 65.25 H new ATOM 0 HB3 GLN A 24 7.976 -27.617 5.117 1.00 65.25 H new ATOM 0 HG2 GLN A 24 9.825 -26.245 4.968 1.00 12.34 H new ATOM 0 HG3 GLN A 24 8.602 -25.087 5.451 1.00 12.34 H new ATOM 0 HE21 GLN A 24 11.704 -26.073 6.012 1.00 52.30 H new ATOM 0 HE22 GLN A 24 11.908 -25.508 7.674 1.00 52.30 H new ATOM 370 N ARG A 25 5.494 -27.019 4.723 1.00 3.01 N ATOM 371 CA ARG A 25 4.591 -26.647 3.641 1.00 45.44 C ATOM 372 C ARG A 25 3.275 -26.108 4.192 1.00 54.20 C ATOM 373 O ARG A 25 2.829 -25.024 3.814 1.00 21.21 O ATOM 374 CB ARG A 25 4.323 -27.850 2.735 1.00 42.11 C ATOM 375 CG ARG A 25 5.352 -28.021 1.629 1.00 30.53 C ATOM 376 CD ARG A 25 6.607 -28.712 2.139 1.00 44.12 C ATOM 377 NE ARG A 25 7.730 -28.554 1.218 1.00 24.55 N ATOM 378 CZ ARG A 25 7.876 -29.268 0.108 1.00 60.52 C ATOM 379 NH1 ARG A 25 6.974 -30.184 -0.219 1.00 1.31 N ATOM 380 NH2 ARG A 25 8.925 -29.067 -0.679 1.00 63.10 N ATOM 0 H ARG A 25 5.751 -28.006 4.738 1.00 3.01 H new ATOM 0 HA ARG A 25 5.069 -25.861 3.057 1.00 45.44 H new ATOM 0 HB2 ARG A 25 4.302 -28.754 3.343 1.00 42.11 H new ATOM 0 HB3 ARG A 25 3.335 -27.744 2.287 1.00 42.11 H new ATOM 0 HG2 ARG A 25 4.920 -28.603 0.815 1.00 30.53 H new ATOM 0 HG3 ARG A 25 5.613 -27.045 1.219 1.00 30.53 H new ATOM 0 HD2 ARG A 25 6.876 -28.303 3.113 1.00 44.12 H new ATOM 0 HD3 ARG A 25 6.403 -29.773 2.284 1.00 44.12 H new ATOM 0 HE ARG A 25 8.441 -27.857 1.440 1.00 24.55 H new ATOM 0 HH11 ARG A 25 6.166 -30.341 0.383 1.00 1.31 H new ATOM 0 HH12 ARG A 25 7.089 -30.731 -1.072 1.00 1.31 H new ATOM 0 HH21 ARG A 25 9.621 -28.363 -0.432 1.00 63.10 H new ATOM 0 HH22 ARG A 25 9.036 -29.616 -1.531 1.00 63.10 H new ATOM 394 N ARG A 26 2.657 -26.872 5.087 1.00 71.02 N ATOM 395 CA ARG A 26 1.391 -26.472 5.689 1.00 74.43 C ATOM 396 C ARG A 26 1.488 -25.068 6.277 1.00 55.32 C ATOM 397 O ARG A 26 0.525 -24.301 6.242 1.00 50.42 O ATOM 398 CB ARG A 26 0.983 -27.466 6.778 1.00 23.11 C ATOM 399 CG ARG A 26 0.560 -28.822 6.238 1.00 33.21 C ATOM 400 CD ARG A 26 -0.847 -28.778 5.662 1.00 42.22 C ATOM 401 NE ARG A 26 -1.866 -28.963 6.691 1.00 12.21 N ATOM 402 CZ ARG A 26 -3.131 -29.270 6.426 1.00 50.11 C ATOM 403 NH1 ARG A 26 -3.530 -29.426 5.171 1.00 22.01 N ATOM 404 NH2 ARG A 26 -4.000 -29.422 7.417 1.00 21.12 N ATOM 0 H ARG A 26 3.013 -27.771 5.411 1.00 71.02 H new ATOM 0 HA ARG A 26 0.631 -26.468 4.907 1.00 74.43 H new ATOM 0 HB2 ARG A 26 1.818 -27.602 7.465 1.00 23.11 H new ATOM 0 HB3 ARG A 26 0.162 -27.042 7.356 1.00 23.11 H new ATOM 0 HG2 ARG A 26 1.260 -29.142 5.467 1.00 33.21 H new ATOM 0 HG3 ARG A 26 0.605 -29.563 7.036 1.00 33.21 H new ATOM 0 HD2 ARG A 26 -1.005 -27.822 5.164 1.00 42.22 H new ATOM 0 HD3 ARG A 26 -0.953 -29.554 4.904 1.00 42.22 H new ATOM 0 HE ARG A 26 -1.592 -28.850 7.667 1.00 12.21 H new ATOM 0 HH11 ARG A 26 -2.865 -29.310 4.406 1.00 22.01 H new ATOM 0 HH12 ARG A 26 -4.502 -29.662 4.970 1.00 22.01 H new ATOM 0 HH21 ARG A 26 -3.697 -29.303 8.384 1.00 21.12 H new ATOM 0 HH22 ARG A 26 -4.971 -29.658 7.212 1.00 21.12 H new ATOM 418 N CYS A 27 2.656 -24.738 6.817 1.00 14.44 N ATOM 419 CA CYS A 27 2.879 -23.426 7.414 1.00 23.53 C ATOM 420 C CYS A 27 2.854 -22.333 6.350 1.00 13.14 C ATOM 421 O CYS A 27 2.208 -21.300 6.524 1.00 1.34 O ATOM 422 CB CYS A 27 4.218 -23.402 8.155 1.00 51.32 C ATOM 423 SG CYS A 27 4.685 -21.760 8.793 1.00 75.35 S ATOM 0 H CYS A 27 3.463 -25.361 6.854 1.00 14.44 H new ATOM 0 HA CYS A 27 2.074 -23.235 8.124 1.00 23.53 H new ATOM 0 HB2 CYS A 27 4.173 -24.104 8.987 1.00 51.32 H new ATOM 0 HB3 CYS A 27 5.000 -23.755 7.482 1.00 51.32 H new ATOM 428 N GLN A 28 3.560 -22.569 5.250 1.00 61.34 N ATOM 429 CA GLN A 28 3.618 -21.604 4.158 1.00 24.31 C ATOM 430 C GLN A 28 2.243 -21.409 3.530 1.00 75.33 C ATOM 431 O GLN A 28 1.853 -20.289 3.203 1.00 41.33 O ATOM 432 CB GLN A 28 4.617 -22.065 3.095 1.00 41.01 C ATOM 433 CG GLN A 28 6.064 -21.757 3.445 1.00 11.31 C ATOM 434 CD GLN A 28 7.043 -22.342 2.447 1.00 24.42 C ATOM 435 OE1 GLN A 28 7.670 -21.616 1.675 1.00 1.04 O ATOM 436 NE2 GLN A 28 7.181 -23.663 2.458 1.00 71.24 N ATOM 0 H GLN A 28 4.100 -23.420 5.091 1.00 61.34 H new ATOM 0 HA GLN A 28 3.948 -20.649 4.567 1.00 24.31 H new ATOM 0 HB2 GLN A 28 4.508 -23.140 2.948 1.00 41.01 H new ATOM 0 HB3 GLN A 28 4.372 -21.587 2.146 1.00 41.01 H new ATOM 0 HG2 GLN A 28 6.200 -20.677 3.491 1.00 11.31 H new ATOM 0 HG3 GLN A 28 6.285 -22.149 4.438 1.00 11.31 H new ATOM 0 HE21 GLN A 28 6.641 -24.227 3.115 1.00 71.24 H new ATOM 0 HE22 GLN A 28 7.827 -24.114 1.810 1.00 71.24 H new ATOM 445 N GLN A 29 1.512 -22.507 3.364 1.00 62.42 N ATOM 446 CA GLN A 29 0.180 -22.456 2.773 1.00 20.13 C ATOM 447 C GLN A 29 -0.737 -21.541 3.578 1.00 33.41 C ATOM 448 O GLN A 29 -1.308 -20.591 3.043 1.00 12.12 O ATOM 449 CB GLN A 29 -0.421 -23.861 2.696 1.00 41.31 C ATOM 450 CG GLN A 29 0.014 -24.641 1.466 1.00 75.31 C ATOM 451 CD GLN A 29 -0.701 -24.192 0.207 1.00 51.42 C ATOM 452 OE1 GLN A 29 -0.180 -23.383 -0.561 1.00 42.25 O ATOM 453 NE2 GLN A 29 -1.902 -24.715 -0.012 1.00 2.03 N ATOM 0 H GLN A 29 1.820 -23.442 3.630 1.00 62.42 H new ATOM 0 HA GLN A 29 0.272 -22.052 1.765 1.00 20.13 H new ATOM 0 HB2 GLN A 29 -0.137 -24.418 3.589 1.00 41.31 H new ATOM 0 HB3 GLN A 29 -1.508 -23.783 2.701 1.00 41.31 H new ATOM 0 HG2 GLN A 29 1.089 -24.526 1.329 1.00 75.31 H new ATOM 0 HG3 GLN A 29 -0.175 -25.702 1.628 1.00 75.31 H new ATOM 0 HE21 GLN A 29 -2.296 -25.382 0.651 1.00 2.03 H new ATOM 0 HE22 GLN A 29 -2.430 -24.449 -0.843 1.00 2.03 H new ATOM 462 N VAL A 30 -0.875 -21.835 4.867 1.00 20.13 N ATOM 463 CA VAL A 30 -1.723 -21.039 5.747 1.00 44.35 C ATOM 464 C VAL A 30 -1.329 -19.567 5.704 1.00 41.51 C ATOM 465 O VAL A 30 -2.155 -18.700 5.418 1.00 51.54 O ATOM 466 CB VAL A 30 -1.647 -21.537 7.202 1.00 64.21 C ATOM 467 CG1 VAL A 30 -2.513 -20.676 8.107 1.00 14.35 C ATOM 468 CG2 VAL A 30 -2.061 -22.999 7.286 1.00 2.54 C ATOM 0 H VAL A 30 -0.410 -22.619 5.325 1.00 20.13 H new ATOM 0 HA VAL A 30 -2.746 -21.150 5.387 1.00 44.35 H new ATOM 0 HB VAL A 30 -0.615 -21.455 7.543 1.00 64.21 H new ATOM 0 HG11 VAL A 30 -2.446 -21.043 9.131 1.00 14.35 H new ATOM 0 HG12 VAL A 30 -2.165 -19.644 8.068 1.00 14.35 H new ATOM 0 HG13 VAL A 30 -3.549 -20.723 7.771 1.00 14.35 H new ATOM 0 HG21 VAL A 30 -2.002 -23.335 8.321 1.00 2.54 H new ATOM 0 HG22 VAL A 30 -3.084 -23.109 6.927 1.00 2.54 H new ATOM 0 HG23 VAL A 30 -1.394 -23.602 6.670 1.00 2.54 H new ATOM 478 N CYS A 31 -0.061 -19.290 5.990 1.00 30.32 N ATOM 479 CA CYS A 31 0.444 -17.923 5.985 1.00 43.21 C ATOM 480 C CYS A 31 0.149 -17.239 4.653 1.00 62.10 C ATOM 481 O CYS A 31 -0.253 -16.077 4.617 1.00 41.31 O ATOM 482 CB CYS A 31 1.950 -17.912 6.254 1.00 64.45 C ATOM 483 SG CYS A 31 2.537 -16.436 7.145 1.00 54.54 S ATOM 0 H CYS A 31 0.636 -19.996 6.228 1.00 30.32 H new ATOM 0 HA CYS A 31 -0.064 -17.372 6.777 1.00 43.21 H new ATOM 0 HB2 CYS A 31 2.211 -18.799 6.831 1.00 64.45 H new ATOM 0 HB3 CYS A 31 2.478 -17.983 5.303 1.00 64.45 H new ATOM 488 N GLU A 32 0.352 -17.970 3.561 1.00 0.12 N ATOM 489 CA GLU A 32 0.108 -17.433 2.227 1.00 22.34 C ATOM 490 C GLU A 32 -1.346 -16.997 2.074 1.00 0.31 C ATOM 491 O GLU A 32 -1.634 -15.946 1.501 1.00 41.13 O ATOM 492 CB GLU A 32 0.454 -18.476 1.163 1.00 70.43 C ATOM 493 CG GLU A 32 1.900 -18.418 0.700 1.00 1.41 C ATOM 494 CD GLU A 32 2.132 -19.185 -0.587 1.00 44.11 C ATOM 495 OE1 GLU A 32 1.148 -19.697 -1.159 1.00 52.55 O ATOM 496 OE2 GLU A 32 3.300 -19.273 -1.022 1.00 31.02 O ATOM 0 H GLU A 32 0.684 -18.934 3.574 1.00 0.12 H new ATOM 0 HA GLU A 32 0.747 -16.560 2.091 1.00 22.34 H new ATOM 0 HB2 GLU A 32 0.248 -19.470 1.560 1.00 70.43 H new ATOM 0 HB3 GLU A 32 -0.200 -18.335 0.302 1.00 70.43 H new ATOM 0 HG2 GLU A 32 2.190 -17.377 0.555 1.00 1.41 H new ATOM 0 HG3 GLU A 32 2.544 -18.823 1.481 1.00 1.41 H new ATOM 503 N LYS A 33 -2.260 -17.812 2.590 1.00 3.33 N ATOM 504 CA LYS A 33 -3.684 -17.512 2.513 1.00 54.33 C ATOM 505 C LYS A 33 -3.995 -16.171 3.170 1.00 3.23 C ATOM 506 O LYS A 33 -4.792 -15.386 2.656 1.00 72.51 O ATOM 507 CB LYS A 33 -4.497 -18.621 3.184 1.00 75.12 C ATOM 508 CG LYS A 33 -5.978 -18.304 3.301 1.00 73.12 C ATOM 509 CD LYS A 33 -6.767 -19.502 3.802 1.00 71.21 C ATOM 510 CE LYS A 33 -8.198 -19.483 3.287 1.00 50.54 C ATOM 511 NZ LYS A 33 -8.295 -20.010 1.897 1.00 4.23 N ATOM 0 H LYS A 33 -2.039 -18.686 3.066 1.00 3.33 H new ATOM 0 HA LYS A 33 -3.960 -17.453 1.460 1.00 54.33 H new ATOM 0 HB2 LYS A 33 -4.375 -19.543 2.616 1.00 75.12 H new ATOM 0 HB3 LYS A 33 -4.093 -18.804 4.180 1.00 75.12 H new ATOM 0 HG2 LYS A 33 -6.119 -17.464 3.982 1.00 73.12 H new ATOM 0 HG3 LYS A 33 -6.363 -17.995 2.329 1.00 73.12 H new ATOM 0 HD2 LYS A 33 -6.276 -20.421 3.482 1.00 71.21 H new ATOM 0 HD3 LYS A 33 -6.772 -19.506 4.892 1.00 71.21 H new ATOM 0 HE2 LYS A 33 -8.829 -20.079 3.946 1.00 50.54 H new ATOM 0 HE3 LYS A 33 -8.581 -18.463 3.316 1.00 50.54 H new ATOM 0 HZ1 LYS A 33 -9.286 -19.980 1.583 1.00 4.23 H new ATOM 0 HZ2 LYS A 33 -7.713 -19.426 1.263 1.00 4.23 H new ATOM 0 HZ3 LYS A 33 -7.954 -20.992 1.873 1.00 4.23 H new ATOM 525 N ARG A 34 -3.359 -15.914 4.309 1.00 42.24 N ATOM 526 CA ARG A 34 -3.567 -14.667 5.036 1.00 72.54 C ATOM 527 C ARG A 34 -3.167 -13.467 4.183 1.00 70.12 C ATOM 528 O ARG A 34 -3.906 -12.486 4.087 1.00 62.12 O ATOM 529 CB ARG A 34 -2.765 -14.672 6.338 1.00 45.40 C ATOM 530 CG ARG A 34 -2.958 -15.930 7.169 1.00 43.25 C ATOM 531 CD ARG A 34 -4.425 -16.165 7.491 1.00 52.33 C ATOM 532 NE ARG A 34 -5.028 -15.018 8.164 1.00 53.52 N ATOM 533 CZ ARG A 34 -6.271 -15.011 8.634 1.00 43.01 C ATOM 534 NH1 ARG A 34 -7.037 -16.085 8.505 1.00 13.04 N ATOM 535 NH2 ARG A 34 -6.748 -13.929 9.235 1.00 52.53 N ATOM 0 H ARG A 34 -2.696 -16.553 4.748 1.00 42.24 H new ATOM 0 HA ARG A 34 -4.628 -14.585 5.271 1.00 72.54 H new ATOM 0 HB2 ARG A 34 -1.706 -14.561 6.103 1.00 45.40 H new ATOM 0 HB3 ARG A 34 -3.051 -13.806 6.934 1.00 45.40 H new ATOM 0 HG2 ARG A 34 -2.561 -16.789 6.628 1.00 43.25 H new ATOM 0 HG3 ARG A 34 -2.390 -15.846 8.095 1.00 43.25 H new ATOM 0 HD2 ARG A 34 -4.970 -16.372 6.570 1.00 52.33 H new ATOM 0 HD3 ARG A 34 -4.520 -17.048 8.123 1.00 52.33 H new ATOM 0 HE ARG A 34 -4.464 -14.176 8.280 1.00 53.52 H new ATOM 0 HH11 ARG A 34 -6.673 -16.919 8.044 1.00 13.04 H new ATOM 0 HH12 ARG A 34 -7.991 -16.078 8.866 1.00 13.04 H new ATOM 0 HH21 ARG A 34 -6.161 -13.101 9.337 1.00 52.53 H new ATOM 0 HH22 ARG A 34 -7.702 -13.925 9.595 1.00 52.53 H new ATOM 549 N LEU A 35 -1.994 -13.551 3.566 1.00 64.32 N ATOM 550 CA LEU A 35 -1.494 -12.472 2.721 1.00 53.01 C ATOM 551 C LEU A 35 -2.409 -12.253 1.520 1.00 63.12 C ATOM 552 O LEU A 35 -2.839 -11.131 1.251 1.00 64.33 O ATOM 553 CB LEU A 35 -0.075 -12.785 2.245 1.00 23.40 C ATOM 554 CG LEU A 35 0.532 -11.798 1.247 1.00 21.33 C ATOM 555 CD1 LEU A 35 1.003 -10.540 1.960 1.00 35.02 C ATOM 556 CD2 LEU A 35 1.682 -12.445 0.489 1.00 72.40 C ATOM 0 H LEU A 35 -1.371 -14.355 3.635 1.00 64.32 H new ATOM 0 HA LEU A 35 -1.477 -11.558 3.314 1.00 53.01 H new ATOM 0 HB2 LEU A 35 0.576 -12.835 3.117 1.00 23.40 H new ATOM 0 HB3 LEU A 35 -0.076 -13.776 1.791 1.00 23.40 H new ATOM 0 HG LEU A 35 -0.238 -11.518 0.529 1.00 21.33 H new ATOM 0 HD11 LEU A 35 1.432 -9.849 1.234 1.00 35.02 H new ATOM 0 HD12 LEU A 35 0.157 -10.065 2.457 1.00 35.02 H new ATOM 0 HD13 LEU A 35 1.758 -10.803 2.701 1.00 35.02 H new ATOM 0 HD21 LEU A 35 2.102 -11.728 -0.217 1.00 72.40 H new ATOM 0 HD22 LEU A 35 2.454 -12.755 1.194 1.00 72.40 H new ATOM 0 HD23 LEU A 35 1.315 -13.316 -0.054 1.00 72.40 H new ATOM 568 N ARG A 36 -2.704 -13.332 0.803 1.00 64.53 N ATOM 569 CA ARG A 36 -3.568 -13.259 -0.369 1.00 40.40 C ATOM 570 C ARG A 36 -4.916 -12.640 -0.012 1.00 34.33 C ATOM 571 O ARG A 36 -5.538 -11.968 -0.833 1.00 54.04 O ATOM 572 CB ARG A 36 -3.776 -14.652 -0.965 1.00 23.23 C ATOM 573 CG ARG A 36 -2.484 -15.334 -1.385 1.00 43.30 C ATOM 574 CD ARG A 36 -2.642 -16.845 -1.434 1.00 24.43 C ATOM 575 NE ARG A 36 -3.082 -17.308 -2.747 1.00 51.32 N ATOM 576 CZ ARG A 36 -3.583 -18.518 -2.971 1.00 5.34 C ATOM 577 NH1 ARG A 36 -3.706 -19.382 -1.973 1.00 64.41 N ATOM 578 NH2 ARG A 36 -3.962 -18.865 -4.194 1.00 5.30 N ATOM 0 H ARG A 36 -2.357 -14.268 1.013 1.00 64.53 H new ATOM 0 HA ARG A 36 -3.080 -12.625 -1.109 1.00 40.40 H new ATOM 0 HB2 ARG A 36 -4.286 -15.278 -0.233 1.00 23.23 H new ATOM 0 HB3 ARG A 36 -4.433 -14.573 -1.831 1.00 23.23 H new ATOM 0 HG2 ARG A 36 -2.180 -14.967 -2.365 1.00 43.30 H new ATOM 0 HG3 ARG A 36 -1.690 -15.073 -0.686 1.00 43.30 H new ATOM 0 HD2 ARG A 36 -1.692 -17.317 -1.183 1.00 24.43 H new ATOM 0 HD3 ARG A 36 -3.363 -17.159 -0.679 1.00 24.43 H new ATOM 0 HE ARG A 36 -3.000 -16.667 -3.536 1.00 51.32 H new ATOM 0 HH11 ARG A 36 -3.416 -19.118 -1.031 1.00 64.41 H new ATOM 0 HH12 ARG A 36 -4.091 -20.310 -2.147 1.00 64.41 H new ATOM 0 HH21 ARG A 36 -3.869 -18.203 -4.964 1.00 5.30 H new ATOM 0 HH22 ARG A 36 -4.346 -19.794 -4.364 1.00 5.30 H new ATOM 592 N GLU A 37 -5.361 -12.874 1.219 1.00 12.32 N ATOM 593 CA GLU A 37 -6.636 -12.340 1.684 1.00 74.53 C ATOM 594 C GLU A 37 -6.503 -10.870 2.069 1.00 53.10 C ATOM 595 O GLU A 37 -7.418 -10.075 1.851 1.00 43.02 O ATOM 596 CB GLU A 37 -7.147 -13.148 2.879 1.00 51.11 C ATOM 597 CG GLU A 37 -7.847 -14.438 2.487 1.00 31.43 C ATOM 598 CD GLU A 37 -9.237 -14.202 1.930 1.00 14.11 C ATOM 599 OE1 GLU A 37 -9.985 -13.397 2.524 1.00 31.24 O ATOM 600 OE2 GLU A 37 -9.578 -14.821 0.901 1.00 60.33 O ATOM 0 H GLU A 37 -4.858 -13.429 1.911 1.00 12.32 H new ATOM 0 HA GLU A 37 -7.353 -12.420 0.867 1.00 74.53 H new ATOM 0 HB2 GLU A 37 -6.307 -13.384 3.533 1.00 51.11 H new ATOM 0 HB3 GLU A 37 -7.836 -12.531 3.456 1.00 51.11 H new ATOM 0 HG2 GLU A 37 -7.246 -14.962 1.744 1.00 31.43 H new ATOM 0 HG3 GLU A 37 -7.915 -15.089 3.358 1.00 31.43 H new ATOM 607 N ARG A 38 -5.358 -10.516 2.644 1.00 73.25 N ATOM 608 CA ARG A 38 -5.105 -9.142 3.061 1.00 35.41 C ATOM 609 C ARG A 38 -4.951 -8.226 1.851 1.00 41.01 C ATOM 610 O ARG A 38 -5.497 -7.124 1.822 1.00 53.23 O ATOM 611 CB ARG A 38 -3.848 -9.074 3.930 1.00 72.12 C ATOM 612 CG ARG A 38 -3.605 -7.705 4.543 1.00 52.30 C ATOM 613 CD ARG A 38 -4.350 -7.543 5.859 1.00 60.51 C ATOM 614 NE ARG A 38 -3.688 -6.594 6.750 1.00 52.04 N ATOM 615 CZ ARG A 38 -3.926 -6.522 8.055 1.00 62.34 C ATOM 616 NH1 ARG A 38 -4.804 -7.340 8.618 1.00 73.12 N ATOM 617 NH2 ARG A 38 -3.283 -5.631 8.799 1.00 34.31 N ATOM 0 H ARG A 38 -4.591 -11.162 2.832 1.00 73.25 H new ATOM 0 HA ARG A 38 -5.961 -8.802 3.645 1.00 35.41 H new ATOM 0 HB2 ARG A 38 -3.928 -9.811 4.729 1.00 72.12 H new ATOM 0 HB3 ARG A 38 -2.984 -9.351 3.326 1.00 72.12 H new ATOM 0 HG2 ARG A 38 -2.537 -7.564 4.709 1.00 52.30 H new ATOM 0 HG3 ARG A 38 -3.924 -6.931 3.845 1.00 52.30 H new ATOM 0 HD2 ARG A 38 -5.367 -7.205 5.660 1.00 60.51 H new ATOM 0 HD3 ARG A 38 -4.427 -8.511 6.353 1.00 60.51 H new ATOM 0 HE ARG A 38 -3.005 -5.951 6.348 1.00 52.04 H new ATOM 0 HH11 ARG A 38 -5.299 -8.027 8.049 1.00 73.12 H new ATOM 0 HH12 ARG A 38 -4.985 -7.283 9.620 1.00 73.12 H new ATOM 0 HH21 ARG A 38 -2.606 -5.001 8.369 1.00 34.31 H new ATOM 0 HH22 ARG A 38 -3.466 -5.576 9.801 1.00 34.31 H new ATOM 631 N GLU A 39 -4.203 -8.690 0.855 1.00 24.30 N ATOM 632 CA GLU A 39 -3.976 -7.911 -0.356 1.00 65.35 C ATOM 633 C GLU A 39 -5.204 -7.941 -1.261 1.00 33.22 C ATOM 634 O GLU A 39 -5.433 -7.022 -2.046 1.00 72.31 O ATOM 635 CB GLU A 39 -2.758 -8.447 -1.113 1.00 75.14 C ATOM 636 CG GLU A 39 -2.944 -9.859 -1.642 1.00 62.51 C ATOM 637 CD GLU A 39 -3.616 -9.890 -3.001 1.00 62.21 C ATOM 638 OE1 GLU A 39 -3.069 -9.284 -3.946 1.00 52.23 O ATOM 639 OE2 GLU A 39 -4.688 -10.520 -3.120 1.00 4.24 O ATOM 0 H GLU A 39 -3.744 -9.601 0.863 1.00 24.30 H new ATOM 0 HA GLU A 39 -3.788 -6.878 -0.063 1.00 65.35 H new ATOM 0 HB2 GLU A 39 -2.537 -7.781 -1.948 1.00 75.14 H new ATOM 0 HB3 GLU A 39 -1.892 -8.427 -0.452 1.00 75.14 H new ATOM 0 HG2 GLU A 39 -1.972 -10.348 -1.710 1.00 62.51 H new ATOM 0 HG3 GLU A 39 -3.541 -10.433 -0.933 1.00 62.51 H new ATOM 646 N GLY A 40 -5.992 -9.006 -1.144 1.00 13.10 N ATOM 647 CA GLY A 40 -7.187 -9.137 -1.957 1.00 34.13 C ATOM 648 C GLY A 40 -8.214 -8.064 -1.655 1.00 53.31 C ATOM 649 O GLY A 40 -7.931 -7.110 -0.930 1.00 24.11 O ATOM 0 H GLY A 40 -5.824 -9.780 -0.501 1.00 13.10 H new ATOM 0 HA2 GLY A 40 -6.913 -9.087 -3.011 1.00 34.13 H new ATOM 0 HA3 GLY A 40 -7.631 -10.118 -1.789 1.00 34.13 H new ATOM 653 N ARG A 41 -9.410 -8.217 -2.214 1.00 33.41 N ATOM 654 CA ARG A 41 -10.482 -7.252 -2.003 1.00 1.30 C ATOM 655 C ARG A 41 -10.851 -7.163 -0.525 1.00 62.00 C ATOM 656 O ARG A 41 -10.739 -8.142 0.213 1.00 62.23 O ATOM 657 CB ARG A 41 -11.713 -7.637 -2.825 1.00 14.22 C ATOM 658 CG ARG A 41 -11.592 -7.296 -4.301 1.00 3.41 C ATOM 659 CD ARG A 41 -10.723 -8.305 -5.036 1.00 54.52 C ATOM 660 NE ARG A 41 -10.962 -8.285 -6.477 1.00 3.41 N ATOM 661 CZ ARG A 41 -10.125 -8.806 -7.367 1.00 40.44 C ATOM 662 NH1 ARG A 41 -9.001 -9.385 -6.967 1.00 15.51 N ATOM 663 NH2 ARG A 41 -10.412 -8.748 -8.662 1.00 23.43 N ATOM 0 H ARG A 41 -9.661 -9.001 -2.817 1.00 33.41 H new ATOM 0 HA ARG A 41 -10.126 -6.275 -2.330 1.00 1.30 H new ATOM 0 HB2 ARG A 41 -11.888 -8.708 -2.722 1.00 14.22 H new ATOM 0 HB3 ARG A 41 -12.586 -7.130 -2.414 1.00 14.22 H new ATOM 0 HG2 ARG A 41 -12.584 -7.271 -4.752 1.00 3.41 H new ATOM 0 HG3 ARG A 41 -11.166 -6.299 -4.412 1.00 3.41 H new ATOM 0 HD2 ARG A 41 -9.673 -8.090 -4.840 1.00 54.52 H new ATOM 0 HD3 ARG A 41 -10.922 -9.305 -4.649 1.00 54.52 H new ATOM 0 HE ARG A 41 -11.818 -7.847 -6.818 1.00 3.41 H new ATOM 0 HH11 ARG A 41 -8.777 -9.431 -5.973 1.00 15.51 H new ATOM 0 HH12 ARG A 41 -8.361 -9.784 -7.653 1.00 15.51 H new ATOM 0 HH21 ARG A 41 -11.275 -8.303 -8.974 1.00 23.43 H new ATOM 0 HH22 ARG A 41 -9.769 -9.148 -9.345 1.00 23.43 H new ATOM 677 N ARG A 42 -11.290 -5.983 -0.100 1.00 34.11 N ATOM 678 CA ARG A 42 -11.674 -5.766 1.290 1.00 60.12 C ATOM 679 C ARG A 42 -13.184 -5.902 1.465 1.00 63.13 C ATOM 680 O ARG A 42 -13.870 -4.932 1.784 1.00 75.30 O ATOM 681 CB ARG A 42 -11.218 -4.382 1.757 1.00 73.51 C ATOM 682 CG ARG A 42 -9.757 -4.330 2.170 1.00 24.24 C ATOM 683 CD ARG A 42 -8.855 -4.009 0.989 1.00 4.31 C ATOM 684 NE ARG A 42 -8.982 -2.617 0.566 1.00 55.14 N ATOM 685 CZ ARG A 42 -8.443 -2.135 -0.549 1.00 31.33 C ATOM 686 NH1 ARG A 42 -7.743 -2.929 -1.347 1.00 72.23 N ATOM 687 NH2 ARG A 42 -8.604 -0.857 -0.866 1.00 63.03 N ATOM 0 H ARG A 42 -11.389 -5.163 -0.698 1.00 34.11 H new ATOM 0 HA ARG A 42 -11.185 -6.527 1.899 1.00 60.12 H new ATOM 0 HB2 ARG A 42 -11.386 -3.664 0.955 1.00 73.51 H new ATOM 0 HB3 ARG A 42 -11.836 -4.070 2.599 1.00 73.51 H new ATOM 0 HG2 ARG A 42 -9.624 -3.576 2.946 1.00 24.24 H new ATOM 0 HG3 ARG A 42 -9.466 -5.287 2.602 1.00 24.24 H new ATOM 0 HD2 ARG A 42 -7.819 -4.213 1.258 1.00 4.31 H new ATOM 0 HD3 ARG A 42 -9.103 -4.665 0.155 1.00 4.31 H new ATOM 0 HE ARG A 42 -9.514 -1.980 1.159 1.00 55.14 H new ATOM 0 HH11 ARG A 42 -7.617 -3.912 -1.106 1.00 72.23 H new ATOM 0 HH12 ARG A 42 -7.330 -2.557 -2.202 1.00 72.23 H new ATOM 0 HH21 ARG A 42 -9.142 -0.244 -0.254 1.00 63.03 H new ATOM 0 HH22 ARG A 42 -8.190 -0.488 -1.722 1.00 63.03 H new ATOM 701 N GLU A 43 -13.692 -7.112 1.253 1.00 54.25 N ATOM 702 CA GLU A 43 -15.121 -7.373 1.386 1.00 62.24 C ATOM 703 C GLU A 43 -15.919 -6.563 0.369 1.00 52.15 C ATOM 704 O GLU A 43 -16.476 -5.515 0.695 1.00 71.32 O ATOM 705 CB GLU A 43 -15.593 -7.041 2.803 1.00 42.24 C ATOM 706 CG GLU A 43 -14.727 -7.652 3.892 1.00 51.24 C ATOM 707 CD GLU A 43 -13.593 -6.739 4.317 1.00 55.24 C ATOM 708 OE1 GLU A 43 -13.849 -5.534 4.524 1.00 41.25 O ATOM 709 OE2 GLU A 43 -12.452 -7.228 4.442 1.00 23.40 O ATOM 0 H GLU A 43 -13.137 -7.926 0.989 1.00 54.25 H new ATOM 0 HA GLU A 43 -15.290 -8.432 1.194 1.00 62.24 H new ATOM 0 HB2 GLU A 43 -15.608 -5.958 2.927 1.00 42.24 H new ATOM 0 HB3 GLU A 43 -16.618 -7.391 2.927 1.00 42.24 H new ATOM 0 HG2 GLU A 43 -15.347 -7.882 4.758 1.00 51.24 H new ATOM 0 HG3 GLU A 43 -14.314 -8.596 3.536 1.00 51.24 H new TER 716 GLU A 43