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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -1.15 USER MOD Single : A 5 THR OG1 : rot 59:sc= 0.256 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.276 X(o=-0.28,f=-0.2) USER MOD Single : A 19 HIS : no HD1:sc= -0.547 X(o=-0.55,f=-0.66) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -0.224 X(o=-0.22,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.166 X(o=-0.17,f=-0.48) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.677 -3.289 -5.229 1.00 50.02 N ATOM 2 CA GLY A 1 0.014 -2.631 -4.119 1.00 11.23 C ATOM 3 C GLY A 1 -0.218 -3.563 -2.946 1.00 64.44 C ATOM 4 O GLY A 1 -1.346 -3.714 -2.478 1.00 22.31 O ATOM 0 H1 GLY A 1 0.812 -2.610 -6.005 1.00 50.02 H new ATOM 0 H2 GLY A 1 1.602 -3.648 -4.918 1.00 50.02 H new ATOM 0 H3 GLY A 1 0.092 -4.082 -5.562 1.00 50.02 H new ATOM 0 HA2 GLY A 1 0.616 -1.783 -3.792 1.00 11.23 H new ATOM 0 HA3 GLY A 1 -0.943 -2.232 -4.456 1.00 11.23 H new ATOM 8 N SER A 2 0.853 -4.192 -2.472 1.00 61.42 N ATOM 9 CA SER A 2 0.760 -5.120 -1.351 1.00 5.12 C ATOM 10 C SER A 2 1.716 -4.717 -0.232 1.00 43.21 C ATOM 11 O SER A 2 2.676 -3.974 -0.438 1.00 50.44 O ATOM 12 CB SER A 2 1.071 -6.545 -1.813 1.00 54.12 C ATOM 13 OG SER A 2 1.972 -7.184 -0.926 1.00 34.32 O ATOM 0 H SER A 2 1.795 -4.076 -2.847 1.00 61.42 H new ATOM 0 HA SER A 2 -0.259 -5.085 -0.966 1.00 5.12 H new ATOM 0 HB2 SER A 2 0.147 -7.120 -1.875 1.00 54.12 H new ATOM 0 HB3 SER A 2 1.499 -6.520 -2.815 1.00 54.12 H new ATOM 0 HG SER A 2 2.153 -8.094 -1.243 1.00 34.32 H new ATOM 19 N PRO A 3 1.449 -5.218 0.983 1.00 70.41 N ATOM 20 CA PRO A 3 2.273 -4.925 2.159 1.00 21.32 C ATOM 21 C PRO A 3 3.647 -5.582 2.083 1.00 61.14 C ATOM 22 O PRO A 3 4.668 -4.939 2.328 1.00 14.21 O ATOM 23 CB PRO A 3 1.462 -5.515 3.316 1.00 4.31 C ATOM 24 CG PRO A 3 0.637 -6.587 2.693 1.00 40.13 C ATOM 25 CD PRO A 3 0.322 -6.111 1.302 1.00 52.34 C ATOM 0 HA PRO A 3 2.473 -3.858 2.260 1.00 21.32 H new ATOM 0 HB2 PRO A 3 2.114 -5.917 4.091 1.00 4.31 H new ATOM 0 HB3 PRO A 3 0.836 -4.757 3.787 1.00 4.31 H new ATOM 0 HG2 PRO A 3 1.179 -7.532 2.669 1.00 40.13 H new ATOM 0 HG3 PRO A 3 -0.276 -6.758 3.263 1.00 40.13 H new ATOM 0 HD2 PRO A 3 0.256 -6.941 0.599 1.00 52.34 H new ATOM 0 HD3 PRO A 3 -0.631 -5.584 1.264 1.00 52.34 H new ATOM 33 N ARG A 4 3.666 -6.866 1.740 1.00 32.23 N ATOM 34 CA ARG A 4 4.915 -7.610 1.632 1.00 0.12 C ATOM 35 C ARG A 4 5.743 -7.469 2.906 1.00 65.31 C ATOM 36 O ARG A 4 6.973 -7.411 2.857 1.00 14.34 O ATOM 37 CB ARG A 4 5.723 -7.120 0.429 1.00 13.30 C ATOM 38 CG ARG A 4 4.960 -7.186 -0.884 1.00 63.02 C ATOM 39 CD ARG A 4 5.886 -6.995 -2.076 1.00 15.12 C ATOM 40 NE ARG A 4 5.218 -7.292 -3.340 1.00 61.33 N ATOM 41 CZ ARG A 4 5.864 -7.489 -4.484 1.00 25.31 C ATOM 42 NH1 ARG A 4 7.188 -7.421 -4.521 1.00 60.14 N ATOM 43 NH2 ARG A 4 5.187 -7.756 -5.593 1.00 53.42 N ATOM 0 H ARG A 4 2.830 -7.413 1.532 1.00 32.23 H new ATOM 0 HA ARG A 4 4.671 -8.663 1.492 1.00 0.12 H new ATOM 0 HB2 ARG A 4 6.036 -6.091 0.607 1.00 13.30 H new ATOM 0 HB3 ARG A 4 6.630 -7.718 0.343 1.00 13.30 H new ATOM 0 HG2 ARG A 4 4.455 -8.148 -0.965 1.00 63.02 H new ATOM 0 HG3 ARG A 4 4.187 -6.418 -0.896 1.00 63.02 H new ATOM 0 HD2 ARG A 4 6.251 -5.968 -2.091 1.00 15.12 H new ATOM 0 HD3 ARG A 4 6.757 -7.641 -1.966 1.00 15.12 H new ATOM 0 HE ARG A 4 4.200 -7.351 -3.345 1.00 61.33 H new ATOM 0 HH11 ARG A 4 7.712 -7.217 -3.670 1.00 60.14 H new ATOM 0 HH12 ARG A 4 7.682 -7.573 -5.400 1.00 60.14 H new ATOM 0 HH21 ARG A 4 4.169 -7.810 -5.568 1.00 53.42 H new ATOM 0 HH22 ARG A 4 5.685 -7.907 -6.470 1.00 53.42 H new ATOM 57 N THR A 5 5.062 -7.415 4.046 1.00 31.11 N ATOM 58 CA THR A 5 5.734 -7.280 5.332 1.00 13.43 C ATOM 59 C THR A 5 5.448 -8.477 6.231 1.00 71.42 C ATOM 60 O THR A 5 6.272 -8.848 7.066 1.00 71.52 O ATOM 61 CB THR A 5 5.301 -5.992 6.059 1.00 21.32 C ATOM 62 OG1 THR A 5 5.612 -4.848 5.256 1.00 22.23 O ATOM 63 CG2 THR A 5 5.993 -5.874 7.409 1.00 60.32 C ATOM 0 H THR A 5 4.045 -7.463 4.105 1.00 31.11 H new ATOM 0 HA THR A 5 6.803 -7.231 5.126 1.00 13.43 H new ATOM 0 HB THR A 5 4.224 -6.038 6.223 1.00 21.32 H new ATOM 0 HG1 THR A 5 5.149 -4.917 4.395 1.00 22.23 H new ATOM 0 HG21 THR A 5 5.672 -4.957 7.904 1.00 60.32 H new ATOM 0 HG22 THR A 5 5.731 -6.732 8.029 1.00 60.32 H new ATOM 0 HG23 THR A 5 7.073 -5.848 7.263 1.00 60.32 H new ATOM 71 N GLU A 6 4.276 -9.078 6.053 1.00 75.51 N ATOM 72 CA GLU A 6 3.882 -10.235 6.849 1.00 63.20 C ATOM 73 C GLU A 6 4.341 -11.532 6.188 1.00 1.11 C ATOM 74 O GLU A 6 4.544 -12.545 6.858 1.00 5.41 O ATOM 75 CB GLU A 6 2.365 -10.257 7.042 1.00 75.32 C ATOM 76 CG GLU A 6 1.864 -9.238 8.052 1.00 63.15 C ATOM 77 CD GLU A 6 1.921 -9.753 9.477 1.00 43.52 C ATOM 78 OE1 GLU A 6 2.532 -10.818 9.700 1.00 64.45 O ATOM 79 OE2 GLU A 6 1.355 -9.088 10.370 1.00 75.13 O ATOM 0 H GLU A 6 3.583 -8.783 5.365 1.00 75.51 H new ATOM 0 HA GLU A 6 4.363 -10.154 7.824 1.00 63.20 H new ATOM 0 HB2 GLU A 6 1.883 -10.072 6.082 1.00 75.32 H new ATOM 0 HB3 GLU A 6 2.063 -11.254 7.364 1.00 75.32 H new ATOM 0 HG2 GLU A 6 2.462 -8.330 7.974 1.00 63.15 H new ATOM 0 HG3 GLU A 6 0.837 -8.966 7.809 1.00 63.15 H new ATOM 86 N TYR A 7 4.501 -11.493 4.870 1.00 2.51 N ATOM 87 CA TYR A 7 4.933 -12.664 4.117 1.00 32.33 C ATOM 88 C TYR A 7 6.263 -13.192 4.647 1.00 74.54 C ATOM 89 O TYR A 7 6.471 -14.402 4.734 1.00 0.04 O ATOM 90 CB TYR A 7 5.062 -12.323 2.632 1.00 52.02 C ATOM 91 CG TYR A 7 5.475 -13.498 1.774 1.00 0.33 C ATOM 92 CD1 TYR A 7 4.623 -14.579 1.586 1.00 22.45 C ATOM 93 CD2 TYR A 7 6.717 -13.527 1.153 1.00 43.22 C ATOM 94 CE1 TYR A 7 4.997 -15.655 0.804 1.00 34.35 C ATOM 95 CE2 TYR A 7 7.098 -14.598 0.368 1.00 44.31 C ATOM 96 CZ TYR A 7 6.235 -15.660 0.197 1.00 51.50 C ATOM 97 OH TYR A 7 6.611 -16.729 -0.583 1.00 5.10 O ATOM 0 H TYR A 7 4.338 -10.662 4.301 1.00 2.51 H new ATOM 0 HA TYR A 7 4.179 -13.442 4.240 1.00 32.33 H new ATOM 0 HB2 TYR A 7 4.108 -11.939 2.272 1.00 52.02 H new ATOM 0 HB3 TYR A 7 5.793 -11.523 2.514 1.00 52.02 H new ATOM 0 HD1 TYR A 7 3.652 -14.578 2.059 1.00 22.45 H new ATOM 0 HD2 TYR A 7 7.396 -12.698 1.286 1.00 43.22 H new ATOM 0 HE1 TYR A 7 4.323 -16.488 0.669 1.00 34.35 H new ATOM 0 HE2 TYR A 7 8.067 -14.604 -0.109 1.00 44.31 H new ATOM 0 HH TYR A 7 7.511 -16.574 -0.938 1.00 5.10 H new ATOM 107 N GLU A 8 7.158 -12.275 4.998 1.00 23.44 N ATOM 108 CA GLU A 8 8.468 -12.648 5.519 1.00 23.31 C ATOM 109 C GLU A 8 8.371 -13.078 6.980 1.00 72.20 C ATOM 110 O GLU A 8 8.990 -14.059 7.392 1.00 54.10 O ATOM 111 CB GLU A 8 9.447 -11.480 5.384 1.00 11.21 C ATOM 112 CG GLU A 8 9.431 -10.828 4.012 1.00 63.25 C ATOM 113 CD GLU A 8 8.455 -9.671 3.926 1.00 34.40 C ATOM 114 OE1 GLU A 8 8.849 -8.535 4.261 1.00 31.23 O ATOM 115 OE2 GLU A 8 7.295 -9.903 3.523 1.00 23.22 O ATOM 0 H GLU A 8 7.001 -11.269 4.931 1.00 23.44 H new ATOM 0 HA GLU A 8 8.836 -13.491 4.934 1.00 23.31 H new ATOM 0 HB2 GLU A 8 9.209 -10.729 6.137 1.00 11.21 H new ATOM 0 HB3 GLU A 8 10.455 -11.836 5.596 1.00 11.21 H new ATOM 0 HG2 GLU A 8 10.433 -10.472 3.772 1.00 63.25 H new ATOM 0 HG3 GLU A 8 9.170 -11.575 3.262 1.00 63.25 H new ATOM 122 N ALA A 9 7.590 -12.336 7.758 1.00 34.31 N ATOM 123 CA ALA A 9 7.409 -12.641 9.172 1.00 5.41 C ATOM 124 C ALA A 9 6.873 -14.055 9.365 1.00 23.03 C ATOM 125 O ALA A 9 7.047 -14.657 10.425 1.00 5.35 O ATOM 126 CB ALA A 9 6.474 -11.627 9.815 1.00 23.21 C ATOM 0 H ALA A 9 7.072 -11.519 7.433 1.00 34.31 H new ATOM 0 HA ALA A 9 8.382 -12.581 9.659 1.00 5.41 H new ATOM 0 HB1 ALA A 9 6.348 -11.867 10.871 1.00 23.21 H new ATOM 0 HB2 ALA A 9 6.899 -10.628 9.718 1.00 23.21 H new ATOM 0 HB3 ALA A 9 5.505 -11.659 9.317 1.00 23.21 H new ATOM 132 N CYS A 10 6.220 -14.581 8.335 1.00 52.13 N ATOM 133 CA CYS A 10 5.657 -15.924 8.391 1.00 74.42 C ATOM 134 C CYS A 10 6.695 -16.967 7.987 1.00 43.10 C ATOM 135 O CYS A 10 6.834 -18.004 8.636 1.00 10.31 O ATOM 136 CB CYS A 10 4.434 -16.026 7.477 1.00 71.12 C ATOM 137 SG CYS A 10 3.329 -17.421 7.865 1.00 21.52 S ATOM 0 H CYS A 10 6.068 -14.097 7.450 1.00 52.13 H new ATOM 0 HA CYS A 10 5.352 -16.120 9.419 1.00 74.42 H new ATOM 0 HB2 CYS A 10 3.866 -15.098 7.543 1.00 71.12 H new ATOM 0 HB3 CYS A 10 4.772 -16.120 6.445 1.00 71.12 H new ATOM 142 N ARG A 11 7.422 -16.684 6.911 1.00 4.32 N ATOM 143 CA ARG A 11 8.448 -17.596 6.420 1.00 34.50 C ATOM 144 C ARG A 11 9.633 -17.649 7.379 1.00 22.32 C ATOM 145 O ARG A 11 10.355 -18.645 7.437 1.00 73.21 O ATOM 146 CB ARG A 11 8.921 -17.166 5.031 1.00 51.35 C ATOM 147 CG ARG A 11 7.970 -17.562 3.913 1.00 15.22 C ATOM 148 CD ARG A 11 8.287 -18.949 3.377 1.00 41.34 C ATOM 149 NE ARG A 11 7.785 -19.138 2.018 1.00 33.45 N ATOM 150 CZ ARG A 11 8.168 -20.133 1.225 1.00 11.33 C ATOM 151 NH1 ARG A 11 9.053 -21.023 1.653 1.00 51.43 N ATOM 152 NH2 ARG A 11 7.665 -20.238 0.002 1.00 62.41 N ATOM 0 H ARG A 11 7.319 -15.830 6.363 1.00 4.32 H new ATOM 0 HA ARG A 11 8.011 -18.592 6.355 1.00 34.50 H new ATOM 0 HB2 ARG A 11 9.051 -16.084 5.020 1.00 51.35 H new ATOM 0 HB3 ARG A 11 9.899 -17.606 4.837 1.00 51.35 H new ATOM 0 HG2 ARG A 11 6.944 -17.539 4.281 1.00 15.22 H new ATOM 0 HG3 ARG A 11 8.035 -16.835 3.104 1.00 15.22 H new ATOM 0 HD2 ARG A 11 9.366 -19.105 3.390 1.00 41.34 H new ATOM 0 HD3 ARG A 11 7.848 -19.700 4.033 1.00 41.34 H new ATOM 0 HE ARG A 11 7.103 -18.470 1.658 1.00 33.45 H new ATOM 0 HH11 ARG A 11 9.441 -20.945 2.593 1.00 51.43 H new ATOM 0 HH12 ARG A 11 9.345 -21.786 1.042 1.00 51.43 H new ATOM 0 HH21 ARG A 11 6.984 -19.555 -0.330 1.00 62.41 H new ATOM 0 HH22 ARG A 11 7.959 -21.002 -0.607 1.00 62.41 H new ATOM 166 N VAL A 12 9.829 -16.570 8.130 1.00 33.24 N ATOM 167 CA VAL A 12 10.926 -16.493 9.087 1.00 20.44 C ATOM 168 C VAL A 12 10.537 -17.121 10.421 1.00 12.12 C ATOM 169 O VAL A 12 11.358 -17.756 11.083 1.00 72.21 O ATOM 170 CB VAL A 12 11.362 -15.035 9.326 1.00 34.50 C ATOM 171 CG1 VAL A 12 12.472 -14.973 10.364 1.00 41.24 C ATOM 172 CG2 VAL A 12 11.803 -14.391 8.021 1.00 64.44 C ATOM 0 H VAL A 12 9.242 -15.737 8.094 1.00 33.24 H new ATOM 0 HA VAL A 12 11.760 -17.048 8.657 1.00 20.44 H new ATOM 0 HB VAL A 12 10.508 -14.476 9.709 1.00 34.50 H new ATOM 0 HG11 VAL A 12 12.767 -13.935 10.520 1.00 41.24 H new ATOM 0 HG12 VAL A 12 12.115 -15.394 11.304 1.00 41.24 H new ATOM 0 HG13 VAL A 12 13.331 -15.546 10.013 1.00 41.24 H new ATOM 0 HG21 VAL A 12 12.108 -13.361 8.208 1.00 64.44 H new ATOM 0 HG22 VAL A 12 12.643 -14.948 7.606 1.00 64.44 H new ATOM 0 HG23 VAL A 12 10.975 -14.401 7.312 1.00 64.44 H new ATOM 182 N ARG A 13 9.279 -16.939 10.810 1.00 41.41 N ATOM 183 CA ARG A 13 8.781 -17.486 12.066 1.00 74.43 C ATOM 184 C ARG A 13 8.456 -18.970 11.921 1.00 60.32 C ATOM 185 O ARG A 13 8.663 -19.755 12.847 1.00 72.44 O ATOM 186 CB ARG A 13 7.535 -16.723 12.521 1.00 24.21 C ATOM 187 CG ARG A 13 7.842 -15.361 13.122 1.00 52.03 C ATOM 188 CD ARG A 13 8.504 -15.489 14.485 1.00 71.33 C ATOM 189 NE ARG A 13 8.271 -14.314 15.319 1.00 11.32 N ATOM 190 CZ ARG A 13 8.490 -14.287 16.629 1.00 4.00 C ATOM 191 NH1 ARG A 13 8.946 -15.366 17.250 1.00 3.03 N ATOM 192 NH2 ARG A 13 8.254 -13.179 17.320 1.00 24.11 N ATOM 0 H ARG A 13 8.586 -16.417 10.273 1.00 41.41 H new ATOM 0 HA ARG A 13 9.562 -17.374 12.818 1.00 74.43 H new ATOM 0 HB2 ARG A 13 6.867 -16.593 11.669 1.00 24.21 H new ATOM 0 HB3 ARG A 13 7.000 -17.323 13.257 1.00 24.21 H new ATOM 0 HG2 ARG A 13 8.495 -14.805 12.450 1.00 52.03 H new ATOM 0 HG3 ARG A 13 6.920 -14.788 13.217 1.00 52.03 H new ATOM 0 HD2 ARG A 13 8.122 -16.375 14.992 1.00 71.33 H new ATOM 0 HD3 ARG A 13 9.576 -15.634 14.355 1.00 71.33 H new ATOM 0 HE ARG A 13 7.921 -13.467 14.871 1.00 11.32 H new ATOM 0 HH11 ARG A 13 9.129 -16.219 16.722 1.00 3.03 H new ATOM 0 HH12 ARG A 13 9.113 -15.343 18.256 1.00 3.03 H new ATOM 0 HH21 ARG A 13 7.904 -12.347 16.845 1.00 24.11 H new ATOM 0 HH22 ARG A 13 8.423 -13.160 18.326 1.00 24.11 H new ATOM 206 N CYS A 14 7.946 -19.348 10.753 1.00 10.23 N ATOM 207 CA CYS A 14 7.591 -20.736 10.486 1.00 25.52 C ATOM 208 C CYS A 14 8.842 -21.594 10.316 1.00 62.04 C ATOM 209 O CYS A 14 8.939 -22.685 10.877 1.00 43.11 O ATOM 210 CB CYS A 14 6.721 -20.830 9.232 1.00 75.21 C ATOM 211 SG CYS A 14 6.182 -22.522 8.826 1.00 74.34 S ATOM 0 H CYS A 14 7.769 -18.711 9.976 1.00 10.23 H new ATOM 0 HA CYS A 14 7.027 -21.111 11.340 1.00 25.52 H new ATOM 0 HB2 CYS A 14 5.840 -20.202 9.366 1.00 75.21 H new ATOM 0 HB3 CYS A 14 7.276 -20.424 8.386 1.00 75.21 H new ATOM 216 N GLN A 15 9.796 -21.092 9.538 1.00 54.14 N ATOM 217 CA GLN A 15 11.040 -21.812 9.293 1.00 34.11 C ATOM 218 C GLN A 15 11.769 -22.099 10.601 1.00 12.05 C ATOM 219 O GLN A 15 12.432 -23.127 10.742 1.00 12.33 O ATOM 220 CB GLN A 15 11.944 -21.008 8.357 1.00 14.12 C ATOM 221 CG GLN A 15 12.527 -19.760 8.999 1.00 4.23 C ATOM 222 CD GLN A 15 13.502 -19.037 8.090 1.00 20.33 C ATOM 223 OE1 GLN A 15 13.217 -18.805 6.915 1.00 23.01 O ATOM 224 NE2 GLN A 15 14.660 -18.677 8.631 1.00 62.02 N ATOM 0 H GLN A 15 9.731 -20.190 9.067 1.00 54.14 H new ATOM 0 HA GLN A 15 10.793 -22.762 8.820 1.00 34.11 H new ATOM 0 HB2 GLN A 15 12.759 -21.646 8.016 1.00 14.12 H new ATOM 0 HB3 GLN A 15 11.374 -20.720 7.474 1.00 14.12 H new ATOM 0 HG2 GLN A 15 11.717 -19.082 9.269 1.00 4.23 H new ATOM 0 HG3 GLN A 15 13.034 -20.035 9.924 1.00 4.23 H new ATOM 0 HE21 GLN A 15 14.854 -18.890 9.610 1.00 62.02 H new ATOM 0 HE22 GLN A 15 15.356 -18.187 8.068 1.00 62.02 H new ATOM 233 N VAL A 16 11.642 -21.183 11.557 1.00 62.41 N ATOM 234 CA VAL A 16 12.289 -21.338 12.855 1.00 74.34 C ATOM 235 C VAL A 16 11.385 -22.080 13.833 1.00 24.23 C ATOM 236 O VAL A 16 11.859 -22.683 14.796 1.00 61.43 O ATOM 237 CB VAL A 16 12.670 -19.973 13.458 1.00 34.42 C ATOM 238 CG1 VAL A 16 11.422 -19.185 13.825 1.00 11.33 C ATOM 239 CG2 VAL A 16 13.568 -20.160 14.671 1.00 24.02 C ATOM 0 H VAL A 16 11.097 -20.326 11.457 1.00 62.41 H new ATOM 0 HA VAL A 16 13.196 -21.919 12.690 1.00 74.34 H new ATOM 0 HB VAL A 16 13.222 -19.405 12.709 1.00 34.42 H new ATOM 0 HG11 VAL A 16 11.711 -18.223 14.250 1.00 11.33 H new ATOM 0 HG12 VAL A 16 10.819 -19.021 12.932 1.00 11.33 H new ATOM 0 HG13 VAL A 16 10.840 -19.745 14.557 1.00 11.33 H new ATOM 0 HG21 VAL A 16 13.828 -19.186 15.085 1.00 24.02 H new ATOM 0 HG22 VAL A 16 13.043 -20.746 15.425 1.00 24.02 H new ATOM 0 HG23 VAL A 16 14.477 -20.682 14.373 1.00 24.02 H new ATOM 249 N ALA A 17 10.082 -22.032 13.580 1.00 13.32 N ATOM 250 CA ALA A 17 9.112 -22.701 14.438 1.00 74.55 C ATOM 251 C ALA A 17 9.488 -24.163 14.655 1.00 70.11 C ATOM 252 O ALA A 17 9.829 -24.567 15.766 1.00 13.42 O ATOM 253 CB ALA A 17 7.717 -22.597 13.838 1.00 31.04 C ATOM 0 H ALA A 17 9.673 -21.537 12.788 1.00 13.32 H new ATOM 0 HA ALA A 17 9.117 -22.203 15.408 1.00 74.55 H new ATOM 0 HB1 ALA A 17 7.002 -23.101 14.489 1.00 31.04 H new ATOM 0 HB2 ALA A 17 7.441 -21.547 13.740 1.00 31.04 H new ATOM 0 HB3 ALA A 17 7.708 -23.068 12.855 1.00 31.04 H new ATOM 259 N GLU A 18 9.423 -24.951 13.586 1.00 20.43 N ATOM 260 CA GLU A 18 9.756 -26.369 13.662 1.00 31.04 C ATOM 261 C GLU A 18 10.585 -26.799 12.456 1.00 42.34 C ATOM 262 O GLU A 18 10.836 -26.006 11.547 1.00 62.42 O ATOM 263 CB GLU A 18 8.481 -27.211 13.745 1.00 22.30 C ATOM 264 CG GLU A 18 7.591 -26.854 14.923 1.00 54.40 C ATOM 265 CD GLU A 18 6.667 -27.988 15.322 1.00 62.31 C ATOM 266 OE1 GLU A 18 6.927 -29.138 14.908 1.00 45.41 O ATOM 267 OE2 GLU A 18 5.685 -27.728 16.047 1.00 11.52 O ATOM 0 H GLU A 18 9.143 -24.632 12.658 1.00 20.43 H new ATOM 0 HA GLU A 18 10.348 -26.529 14.563 1.00 31.04 H new ATOM 0 HB2 GLU A 18 7.914 -27.088 12.822 1.00 22.30 H new ATOM 0 HB3 GLU A 18 8.755 -28.264 13.813 1.00 22.30 H new ATOM 0 HG2 GLU A 18 8.214 -26.582 15.775 1.00 54.40 H new ATOM 0 HG3 GLU A 18 6.995 -25.977 14.671 1.00 54.40 H new ATOM 274 N HIS A 19 11.009 -28.059 12.454 1.00 14.22 N ATOM 275 CA HIS A 19 11.810 -28.595 11.360 1.00 52.14 C ATOM 276 C HIS A 19 11.144 -29.826 10.751 1.00 2.42 C ATOM 277 O HIS A 19 11.235 -30.925 11.295 1.00 33.33 O ATOM 278 CB HIS A 19 13.213 -28.951 11.853 1.00 15.30 C ATOM 279 CG HIS A 19 13.216 -29.783 13.098 1.00 62.51 C ATOM 280 ND1 HIS A 19 13.465 -31.140 13.095 1.00 14.23 N ATOM 281 CD2 HIS A 19 13.002 -29.444 14.391 1.00 74.34 C ATOM 282 CE1 HIS A 19 13.401 -31.599 14.332 1.00 30.22 C ATOM 283 NE2 HIS A 19 13.122 -30.590 15.138 1.00 72.24 N ATOM 0 H HIS A 19 10.811 -28.728 13.198 1.00 14.22 H new ATOM 0 HA HIS A 19 11.888 -27.827 10.590 1.00 52.14 H new ATOM 0 HB2 HIS A 19 13.741 -29.489 11.065 1.00 15.30 H new ATOM 0 HB3 HIS A 19 13.768 -28.032 12.039 1.00 15.30 H new ATOM 0 HD2 HIS A 19 12.778 -28.456 14.765 1.00 74.34 H new ATOM 0 HE1 HIS A 19 13.551 -32.625 14.633 1.00 30.22 H new ATOM 0 HE2 HIS A 19 13.013 -30.652 16.150 1.00 72.24 H new ATOM 291 N GLY A 20 10.475 -29.632 9.619 1.00 55.31 N ATOM 292 CA GLY A 20 9.803 -30.734 8.956 1.00 31.33 C ATOM 293 C GLY A 20 9.245 -30.344 7.602 1.00 11.31 C ATOM 294 O GLY A 20 8.412 -29.443 7.502 1.00 13.11 O ATOM 0 H GLY A 20 10.386 -28.731 9.149 1.00 55.31 H new ATOM 0 HA2 GLY A 20 10.503 -31.560 8.832 1.00 31.33 H new ATOM 0 HA3 GLY A 20 8.992 -31.095 9.589 1.00 31.33 H new ATOM 298 N VAL A 21 9.706 -31.022 6.556 1.00 41.52 N ATOM 299 CA VAL A 21 9.248 -30.740 5.200 1.00 22.14 C ATOM 300 C VAL A 21 7.726 -30.766 5.118 1.00 1.21 C ATOM 301 O VAL A 21 7.119 -29.946 4.430 1.00 74.52 O ATOM 302 CB VAL A 21 9.823 -31.753 4.192 1.00 1.32 C ATOM 303 CG1 VAL A 21 9.487 -33.175 4.613 1.00 22.23 C ATOM 304 CG2 VAL A 21 9.301 -31.465 2.792 1.00 4.05 C ATOM 0 H VAL A 21 10.396 -31.770 6.621 1.00 41.52 H new ATOM 0 HA VAL A 21 9.606 -29.742 4.946 1.00 22.14 H new ATOM 0 HB VAL A 21 10.908 -31.651 4.179 1.00 1.32 H new ATOM 0 HG11 VAL A 21 9.901 -33.876 3.889 1.00 22.23 H new ATOM 0 HG12 VAL A 21 9.914 -33.374 5.596 1.00 22.23 H new ATOM 0 HG13 VAL A 21 8.405 -33.295 4.656 1.00 22.23 H new ATOM 0 HG21 VAL A 21 9.717 -32.190 2.092 1.00 4.05 H new ATOM 0 HG22 VAL A 21 8.213 -31.539 2.787 1.00 4.05 H new ATOM 0 HG23 VAL A 21 9.598 -30.460 2.493 1.00 4.05 H new ATOM 314 N GLU A 22 7.117 -31.712 5.825 1.00 35.12 N ATOM 315 CA GLU A 22 5.664 -31.844 5.831 1.00 23.23 C ATOM 316 C GLU A 22 5.003 -30.560 6.325 1.00 63.35 C ATOM 317 O GLU A 22 4.230 -29.931 5.603 1.00 73.04 O ATOM 318 CB GLU A 22 5.241 -33.020 6.714 1.00 73.34 C ATOM 319 CG GLU A 22 4.289 -33.985 6.026 1.00 25.31 C ATOM 320 CD GLU A 22 2.836 -33.711 6.362 1.00 25.34 C ATOM 321 OE1 GLU A 22 2.520 -33.576 7.563 1.00 60.14 O ATOM 322 OE2 GLU A 22 2.016 -33.632 5.424 1.00 11.22 O ATOM 0 H GLU A 22 7.606 -32.398 6.401 1.00 35.12 H new ATOM 0 HA GLU A 22 5.337 -32.030 4.808 1.00 23.23 H new ATOM 0 HB2 GLU A 22 6.131 -33.564 7.031 1.00 73.34 H new ATOM 0 HB3 GLU A 22 4.765 -32.634 7.616 1.00 73.34 H new ATOM 0 HG2 GLU A 22 4.427 -33.918 4.947 1.00 25.31 H new ATOM 0 HG3 GLU A 22 4.539 -35.005 6.317 1.00 25.31 H new ATOM 329 N ARG A 23 5.314 -30.178 7.559 1.00 34.51 N ATOM 330 CA ARG A 23 4.749 -28.971 8.150 1.00 30.31 C ATOM 331 C ARG A 23 5.129 -27.738 7.335 1.00 32.25 C ATOM 332 O ARG A 23 4.340 -26.803 7.204 1.00 73.12 O ATOM 333 CB ARG A 23 5.231 -28.811 9.593 1.00 0.31 C ATOM 334 CG ARG A 23 4.192 -28.197 10.518 1.00 62.24 C ATOM 335 CD ARG A 23 4.843 -27.501 11.702 1.00 10.34 C ATOM 336 NE ARG A 23 4.985 -28.392 12.851 1.00 54.31 N ATOM 337 CZ ARG A 23 3.959 -28.827 13.574 1.00 71.42 C ATOM 338 NH1 ARG A 23 2.723 -28.457 13.268 1.00 2.44 N ATOM 339 NH2 ARG A 23 4.168 -29.636 14.605 1.00 63.45 N ATOM 0 H ARG A 23 5.954 -30.687 8.169 1.00 34.51 H new ATOM 0 HA ARG A 23 3.663 -29.068 8.146 1.00 30.31 H new ATOM 0 HB2 ARG A 23 5.519 -29.788 9.981 1.00 0.31 H new ATOM 0 HB3 ARG A 23 6.126 -28.188 9.601 1.00 0.31 H new ATOM 0 HG2 ARG A 23 3.586 -27.482 9.962 1.00 62.24 H new ATOM 0 HG3 ARG A 23 3.518 -28.975 10.877 1.00 62.24 H new ATOM 0 HD2 ARG A 23 5.825 -27.129 11.409 1.00 10.34 H new ATOM 0 HD3 ARG A 23 4.246 -26.635 11.987 1.00 10.34 H new ATOM 0 HE ARG A 23 5.923 -28.697 13.112 1.00 54.31 H new ATOM 0 HH11 ARG A 23 2.558 -27.837 12.475 1.00 2.44 H new ATOM 0 HH12 ARG A 23 1.937 -28.793 13.825 1.00 2.44 H new ATOM 0 HH21 ARG A 23 5.117 -29.924 14.843 1.00 63.45 H new ATOM 0 HH22 ARG A 23 3.380 -29.969 15.160 1.00 63.45 H new ATOM 353 N GLN A 24 6.342 -27.745 6.792 1.00 13.11 N ATOM 354 CA GLN A 24 6.826 -26.626 5.992 1.00 72.32 C ATOM 355 C GLN A 24 5.965 -26.435 4.747 1.00 2.33 C ATOM 356 O GLN A 24 5.637 -25.308 4.375 1.00 0.13 O ATOM 357 CB GLN A 24 8.284 -26.854 5.588 1.00 14.11 C ATOM 358 CG GLN A 24 9.082 -25.569 5.441 1.00 11.41 C ATOM 359 CD GLN A 24 10.578 -25.811 5.412 1.00 61.03 C ATOM 360 OE1 GLN A 24 11.135 -26.207 4.387 1.00 14.40 O ATOM 361 NE2 GLN A 24 11.239 -25.574 6.539 1.00 34.31 N ATOM 0 H GLN A 24 7.007 -28.512 6.891 1.00 13.11 H new ATOM 0 HA GLN A 24 6.761 -25.723 6.599 1.00 72.32 H new ATOM 0 HB2 GLN A 24 8.764 -27.487 6.334 1.00 14.11 H new ATOM 0 HB3 GLN A 24 8.310 -27.398 4.644 1.00 14.11 H new ATOM 0 HG2 GLN A 24 8.782 -25.062 4.524 1.00 11.41 H new ATOM 0 HG3 GLN A 24 8.842 -24.900 6.268 1.00 11.41 H new ATOM 0 HE21 GLN A 24 10.738 -25.247 7.365 1.00 34.31 H new ATOM 0 HE22 GLN A 24 12.248 -25.719 6.579 1.00 34.31 H new ATOM 370 N ARG A 25 5.603 -27.542 4.108 1.00 64.11 N ATOM 371 CA ARG A 25 4.782 -27.496 2.904 1.00 1.51 C ATOM 372 C ARG A 25 3.417 -26.881 3.200 1.00 4.45 C ATOM 373 O ARG A 25 2.989 -25.943 2.528 1.00 52.13 O ATOM 374 CB ARG A 25 4.606 -28.901 2.327 1.00 75.21 C ATOM 375 CG ARG A 25 5.680 -29.287 1.324 1.00 63.12 C ATOM 376 CD ARG A 25 5.303 -30.547 0.560 1.00 22.03 C ATOM 377 NE ARG A 25 5.888 -30.572 -0.778 1.00 1.04 N ATOM 378 CZ ARG A 25 5.378 -29.917 -1.815 1.00 23.21 C ATOM 379 NH1 ARG A 25 4.280 -29.190 -1.669 1.00 14.42 N ATOM 380 NH2 ARG A 25 5.968 -29.989 -3.001 1.00 62.03 N ATOM 0 H ARG A 25 5.865 -28.482 4.404 1.00 64.11 H new ATOM 0 HA ARG A 25 5.292 -26.871 2.171 1.00 1.51 H new ATOM 0 HB2 ARG A 25 4.608 -29.623 3.144 1.00 75.21 H new ATOM 0 HB3 ARG A 25 3.630 -28.967 1.845 1.00 75.21 H new ATOM 0 HG2 ARG A 25 5.835 -28.468 0.622 1.00 63.12 H new ATOM 0 HG3 ARG A 25 6.625 -29.445 1.844 1.00 63.12 H new ATOM 0 HD2 ARG A 25 5.636 -31.422 1.118 1.00 22.03 H new ATOM 0 HD3 ARG A 25 4.218 -30.613 0.482 1.00 22.03 H new ATOM 0 HE ARG A 25 6.734 -31.122 -0.924 1.00 1.04 H new ATOM 0 HH11 ARG A 25 3.824 -29.132 -0.758 1.00 14.42 H new ATOM 0 HH12 ARG A 25 3.891 -28.688 -2.467 1.00 14.42 H new ATOM 0 HH21 ARG A 25 6.814 -30.548 -3.117 1.00 62.03 H new ATOM 0 HH22 ARG A 25 5.576 -29.486 -3.797 1.00 62.03 H new ATOM 394 N ARG A 26 2.740 -27.416 4.211 1.00 50.50 N ATOM 395 CA ARG A 26 1.423 -26.921 4.595 1.00 5.31 C ATOM 396 C ARG A 26 1.508 -25.480 5.092 1.00 73.43 C ATOM 397 O ARG A 26 0.609 -24.675 4.849 1.00 55.14 O ATOM 398 CB ARG A 26 0.817 -27.811 5.681 1.00 24.33 C ATOM 399 CG ARG A 26 -0.701 -27.769 5.727 1.00 53.24 C ATOM 400 CD ARG A 26 -1.315 -28.623 4.629 1.00 55.15 C ATOM 401 NE ARG A 26 -0.990 -30.038 4.789 1.00 14.42 N ATOM 402 CZ ARG A 26 -1.505 -31.000 4.032 1.00 21.43 C ATOM 403 NH1 ARG A 26 -2.364 -30.702 3.067 1.00 24.12 N ATOM 404 NH2 ARG A 26 -1.160 -32.265 4.240 1.00 50.13 N ATOM 0 H ARG A 26 3.081 -28.192 4.779 1.00 50.50 H new ATOM 0 HA ARG A 26 0.782 -26.947 3.714 1.00 5.31 H new ATOM 0 HB2 ARG A 26 1.139 -28.839 5.517 1.00 24.33 H new ATOM 0 HB3 ARG A 26 1.210 -27.505 6.651 1.00 24.33 H new ATOM 0 HG2 ARG A 26 -1.047 -28.121 6.699 1.00 53.24 H new ATOM 0 HG3 ARG A 26 -1.041 -26.739 5.621 1.00 53.24 H new ATOM 0 HD2 ARG A 26 -2.398 -28.497 4.635 1.00 55.15 H new ATOM 0 HD3 ARG A 26 -0.959 -28.277 3.659 1.00 55.15 H new ATOM 0 HE ARG A 26 -0.332 -30.302 5.522 1.00 14.42 H new ATOM 0 HH11 ARG A 26 -2.631 -29.731 2.904 1.00 24.12 H new ATOM 0 HH12 ARG A 26 -2.757 -31.444 2.488 1.00 24.12 H new ATOM 0 HH21 ARG A 26 -0.499 -32.498 4.981 1.00 50.13 H new ATOM 0 HH22 ARG A 26 -1.556 -33.004 3.659 1.00 50.13 H new ATOM 418 N CYS A 27 2.593 -25.163 5.789 1.00 3.11 N ATOM 419 CA CYS A 27 2.796 -23.821 6.321 1.00 14.13 C ATOM 420 C CYS A 27 3.147 -22.841 5.206 1.00 42.32 C ATOM 421 O CYS A 27 2.927 -21.637 5.333 1.00 52.43 O ATOM 422 CB CYS A 27 3.904 -23.829 7.376 1.00 61.52 C ATOM 423 SG CYS A 27 4.227 -22.202 8.128 1.00 24.10 S ATOM 0 H CYS A 27 3.346 -25.818 5.999 1.00 3.11 H new ATOM 0 HA CYS A 27 1.865 -23.497 6.785 1.00 14.13 H new ATOM 0 HB2 CYS A 27 3.637 -24.534 8.163 1.00 61.52 H new ATOM 0 HB3 CYS A 27 4.823 -24.195 6.919 1.00 61.52 H new ATOM 428 N GLN A 28 3.694 -23.366 4.115 1.00 65.24 N ATOM 429 CA GLN A 28 4.077 -22.538 2.977 1.00 13.54 C ATOM 430 C GLN A 28 2.845 -21.998 2.259 1.00 53.43 C ATOM 431 O GLN A 28 2.769 -20.810 1.946 1.00 52.14 O ATOM 432 CB GLN A 28 4.940 -23.340 2.002 1.00 10.31 C ATOM 433 CG GLN A 28 6.432 -23.214 2.265 1.00 31.22 C ATOM 434 CD GLN A 28 7.260 -24.116 1.371 1.00 41.30 C ATOM 435 OE1 GLN A 28 7.556 -23.772 0.226 1.00 12.22 O ATOM 436 NE2 GLN A 28 7.640 -25.278 1.890 1.00 53.41 N ATOM 0 H GLN A 28 3.882 -24.361 3.995 1.00 65.24 H new ATOM 0 HA GLN A 28 4.656 -21.694 3.352 1.00 13.54 H new ATOM 0 HB2 GLN A 28 4.657 -24.391 2.059 1.00 10.31 H new ATOM 0 HB3 GLN A 28 4.729 -23.008 0.985 1.00 10.31 H new ATOM 0 HG2 GLN A 28 6.738 -22.179 2.113 1.00 31.22 H new ATOM 0 HG3 GLN A 28 6.635 -23.457 3.308 1.00 31.22 H new ATOM 0 HE21 GLN A 28 7.372 -25.523 2.843 1.00 53.41 H new ATOM 0 HE22 GLN A 28 8.200 -25.926 1.335 1.00 53.41 H new ATOM 445 N GLN A 29 1.883 -22.878 2.001 1.00 40.15 N ATOM 446 CA GLN A 29 0.655 -22.489 1.318 1.00 50.34 C ATOM 447 C GLN A 29 -0.168 -21.535 2.178 1.00 22.40 C ATOM 448 O GLN A 29 -0.805 -20.614 1.667 1.00 31.40 O ATOM 449 CB GLN A 29 -0.175 -23.726 0.970 1.00 24.13 C ATOM 450 CG GLN A 29 -0.499 -24.598 2.172 1.00 20.14 C ATOM 451 CD GLN A 29 -1.403 -25.764 1.821 1.00 4.52 C ATOM 452 OE1 GLN A 29 -1.364 -26.279 0.704 1.00 63.52 O ATOM 453 NE2 GLN A 29 -2.223 -26.185 2.776 1.00 33.31 N ATOM 0 H GLN A 29 1.930 -23.865 2.255 1.00 40.15 H new ATOM 0 HA GLN A 29 0.929 -21.974 0.397 1.00 50.34 H new ATOM 0 HB2 GLN A 29 -1.106 -23.408 0.500 1.00 24.13 H new ATOM 0 HB3 GLN A 29 0.366 -24.321 0.235 1.00 24.13 H new ATOM 0 HG2 GLN A 29 0.428 -24.978 2.601 1.00 20.14 H new ATOM 0 HG3 GLN A 29 -0.978 -23.990 2.939 1.00 20.14 H new ATOM 0 HE21 GLN A 29 -2.221 -25.728 3.688 1.00 33.31 H new ATOM 0 HE22 GLN A 29 -2.855 -26.966 2.598 1.00 33.31 H new ATOM 462 N VAL A 30 -0.150 -21.763 3.488 1.00 42.04 N ATOM 463 CA VAL A 30 -0.894 -20.924 4.420 1.00 44.04 C ATOM 464 C VAL A 30 -0.337 -19.505 4.446 1.00 51.11 C ATOM 465 O VAL A 30 -1.070 -18.535 4.250 1.00 12.03 O ATOM 466 CB VAL A 30 -0.860 -21.503 5.846 1.00 23.53 C ATOM 467 CG1 VAL A 30 -1.602 -20.591 6.811 1.00 32.50 C ATOM 468 CG2 VAL A 30 -1.448 -22.906 5.865 1.00 15.04 C ATOM 0 H VAL A 30 0.372 -22.522 3.927 1.00 42.04 H new ATOM 0 HA VAL A 30 -1.926 -20.900 4.070 1.00 44.04 H new ATOM 0 HB VAL A 30 0.179 -21.565 6.170 1.00 23.53 H new ATOM 0 HG11 VAL A 30 -1.567 -21.017 7.814 1.00 32.50 H new ATOM 0 HG12 VAL A 30 -1.131 -19.608 6.818 1.00 32.50 H new ATOM 0 HG13 VAL A 30 -2.640 -20.494 6.494 1.00 32.50 H new ATOM 0 HG21 VAL A 30 -1.416 -23.300 6.881 1.00 15.04 H new ATOM 0 HG22 VAL A 30 -2.482 -22.872 5.521 1.00 15.04 H new ATOM 0 HG23 VAL A 30 -0.868 -23.553 5.207 1.00 15.04 H new ATOM 478 N CYS A 31 0.964 -19.390 4.688 1.00 3.04 N ATOM 479 CA CYS A 31 1.621 -18.089 4.741 1.00 60.55 C ATOM 480 C CYS A 31 1.313 -17.274 3.488 1.00 15.33 C ATOM 481 O CYS A 31 0.976 -16.093 3.572 1.00 33.35 O ATOM 482 CB CYS A 31 3.134 -18.264 4.889 1.00 73.32 C ATOM 483 SG CYS A 31 3.655 -18.870 6.526 1.00 43.12 S ATOM 0 H CYS A 31 1.585 -20.183 4.851 1.00 3.04 H new ATOM 0 HA CYS A 31 1.238 -17.551 5.608 1.00 60.55 H new ATOM 0 HB2 CYS A 31 3.485 -18.960 4.127 1.00 73.32 H new ATOM 0 HB3 CYS A 31 3.620 -17.308 4.696 1.00 73.32 H new ATOM 488 N GLU A 32 1.430 -17.913 2.329 1.00 41.25 N ATOM 489 CA GLU A 32 1.164 -17.246 1.059 1.00 3.03 C ATOM 490 C GLU A 32 -0.268 -16.721 1.010 1.00 61.31 C ATOM 491 O GLU A 32 -0.503 -15.552 0.705 1.00 40.04 O ATOM 492 CB GLU A 32 1.408 -18.206 -0.107 1.00 41.43 C ATOM 493 CG GLU A 32 2.831 -18.167 -0.640 1.00 33.43 C ATOM 494 CD GLU A 32 3.038 -19.101 -1.816 1.00 65.13 C ATOM 495 OE1 GLU A 32 2.407 -20.178 -1.839 1.00 14.21 O ATOM 496 OE2 GLU A 32 3.833 -18.754 -2.715 1.00 64.10 O ATOM 0 H GLU A 32 1.707 -18.891 2.242 1.00 41.25 H new ATOM 0 HA GLU A 32 1.846 -16.400 0.972 1.00 3.03 H new ATOM 0 HB2 GLU A 32 1.177 -19.221 0.215 1.00 41.43 H new ATOM 0 HB3 GLU A 32 0.719 -17.964 -0.916 1.00 41.43 H new ATOM 0 HG2 GLU A 32 3.074 -17.148 -0.942 1.00 33.43 H new ATOM 0 HG3 GLU A 32 3.522 -18.436 0.159 1.00 33.43 H new ATOM 503 N LYS A 33 -1.222 -17.595 1.312 1.00 54.12 N ATOM 504 CA LYS A 33 -2.632 -17.222 1.303 1.00 20.22 C ATOM 505 C LYS A 33 -2.873 -15.985 2.163 1.00 60.42 C ATOM 506 O LYS A 33 -3.617 -15.084 1.775 1.00 5.03 O ATOM 507 CB LYS A 33 -3.491 -18.383 1.809 1.00 21.32 C ATOM 508 CG LYS A 33 -4.984 -18.136 1.682 1.00 50.01 C ATOM 509 CD LYS A 33 -5.789 -19.354 2.104 1.00 0.42 C ATOM 510 CE LYS A 33 -7.265 -19.186 1.778 1.00 32.40 C ATOM 511 NZ LYS A 33 -8.029 -20.444 2.006 1.00 55.11 N ATOM 0 H LYS A 33 -1.045 -18.567 1.566 1.00 54.12 H new ATOM 0 HA LYS A 33 -2.914 -16.990 0.276 1.00 20.22 H new ATOM 0 HB2 LYS A 33 -3.232 -19.284 1.254 1.00 21.32 H new ATOM 0 HB3 LYS A 33 -3.250 -18.573 2.855 1.00 21.32 H new ATOM 0 HG2 LYS A 33 -5.266 -17.282 2.297 1.00 50.01 H new ATOM 0 HG3 LYS A 33 -5.225 -17.879 0.650 1.00 50.01 H new ATOM 0 HD2 LYS A 33 -5.402 -20.240 1.600 1.00 0.42 H new ATOM 0 HD3 LYS A 33 -5.668 -19.518 3.175 1.00 0.42 H new ATOM 0 HE2 LYS A 33 -7.685 -18.390 2.393 1.00 32.40 H new ATOM 0 HE3 LYS A 33 -7.375 -18.878 0.738 1.00 32.40 H new ATOM 0 HZ1 LYS A 33 -9.031 -20.289 1.773 1.00 55.11 H new ATOM 0 HZ2 LYS A 33 -7.645 -21.198 1.401 1.00 55.11 H new ATOM 0 HZ3 LYS A 33 -7.945 -20.725 3.004 1.00 55.11 H new ATOM 525 N ARG A 34 -2.239 -15.949 3.330 1.00 2.02 N ATOM 526 CA ARG A 34 -2.384 -14.822 4.244 1.00 75.40 C ATOM 527 C ARG A 34 -1.982 -13.516 3.565 1.00 31.33 C ATOM 528 O ARG A 34 -2.662 -12.498 3.701 1.00 30.25 O ATOM 529 CB ARG A 34 -1.535 -15.041 5.497 1.00 64.30 C ATOM 530 CG ARG A 34 -2.224 -15.878 6.562 1.00 15.43 C ATOM 531 CD ARG A 34 -1.766 -15.489 7.959 1.00 24.21 C ATOM 532 NE ARG A 34 -2.546 -16.158 8.997 1.00 4.32 N ATOM 533 CZ ARG A 34 -2.430 -15.886 10.292 1.00 34.44 C ATOM 534 NH1 ARG A 34 -1.572 -14.965 10.706 1.00 0.33 N ATOM 535 NH2 ARG A 34 -3.175 -16.537 11.177 1.00 73.53 N ATOM 0 H ARG A 34 -1.620 -16.687 3.665 1.00 2.02 H new ATOM 0 HA ARG A 34 -3.433 -14.753 4.532 1.00 75.40 H new ATOM 0 HB2 ARG A 34 -0.602 -15.527 5.213 1.00 64.30 H new ATOM 0 HB3 ARG A 34 -1.273 -14.072 5.922 1.00 64.30 H new ATOM 0 HG2 ARG A 34 -3.304 -15.752 6.484 1.00 15.43 H new ATOM 0 HG3 ARG A 34 -2.013 -16.933 6.390 1.00 15.43 H new ATOM 0 HD2 ARG A 34 -0.712 -15.741 8.078 1.00 24.21 H new ATOM 0 HD3 ARG A 34 -1.851 -14.409 8.081 1.00 24.21 H new ATOM 0 HE ARG A 34 -3.216 -16.873 8.712 1.00 4.32 H new ATOM 0 HH11 ARG A 34 -0.998 -14.462 10.029 1.00 0.33 H new ATOM 0 HH12 ARG A 34 -1.486 -14.759 11.701 1.00 0.33 H new ATOM 0 HH21 ARG A 34 -3.837 -17.247 10.863 1.00 73.53 H new ATOM 0 HH22 ARG A 34 -3.085 -16.328 12.171 1.00 73.53 H new ATOM 549 N LEU A 35 -0.873 -13.552 2.835 1.00 72.51 N ATOM 550 CA LEU A 35 -0.379 -12.372 2.135 1.00 53.32 C ATOM 551 C LEU A 35 -1.375 -11.910 1.075 1.00 31.55 C ATOM 552 O LEU A 35 -1.917 -10.808 1.157 1.00 20.00 O ATOM 553 CB LEU A 35 0.973 -12.669 1.485 1.00 43.52 C ATOM 554 CG LEU A 35 1.524 -11.585 0.557 1.00 61.32 C ATOM 555 CD1 LEU A 35 1.855 -10.326 1.343 1.00 31.32 C ATOM 556 CD2 LEU A 35 2.753 -12.092 -0.184 1.00 0.01 C ATOM 0 H LEU A 35 -0.299 -14.386 2.712 1.00 72.51 H new ATOM 0 HA LEU A 35 -0.256 -11.572 2.865 1.00 53.32 H new ATOM 0 HB2 LEU A 35 1.702 -12.848 2.275 1.00 43.52 H new ATOM 0 HB3 LEU A 35 0.885 -13.595 0.917 1.00 43.52 H new ATOM 0 HG LEU A 35 0.757 -11.338 -0.177 1.00 61.32 H new ATOM 0 HD11 LEU A 35 2.246 -9.566 0.666 1.00 31.32 H new ATOM 0 HD12 LEU A 35 0.953 -9.951 1.827 1.00 31.32 H new ATOM 0 HD13 LEU A 35 2.604 -10.556 2.101 1.00 31.32 H new ATOM 0 HD21 LEU A 35 3.132 -11.308 -0.840 1.00 0.01 H new ATOM 0 HD22 LEU A 35 3.524 -12.367 0.536 1.00 0.01 H new ATOM 0 HD23 LEU A 35 2.485 -12.965 -0.779 1.00 0.01 H new ATOM 568 N ARG A 36 -1.613 -12.762 0.083 1.00 23.24 N ATOM 569 CA ARG A 36 -2.544 -12.442 -0.992 1.00 33.45 C ATOM 570 C ARG A 36 -3.898 -12.020 -0.429 1.00 55.25 C ATOM 571 O ARG A 36 -4.551 -11.125 -0.966 1.00 33.13 O ATOM 572 CB ARG A 36 -2.718 -13.646 -1.919 1.00 74.23 C ATOM 573 CG ARG A 36 -3.242 -14.887 -1.215 1.00 63.31 C ATOM 574 CD ARG A 36 -3.273 -16.087 -2.150 1.00 12.54 C ATOM 575 NE ARG A 36 -4.152 -15.865 -3.295 1.00 34.35 N ATOM 576 CZ ARG A 36 -4.504 -16.822 -4.147 1.00 1.33 C ATOM 577 NH1 ARG A 36 -4.054 -18.058 -3.983 1.00 63.15 N ATOM 578 NH2 ARG A 36 -5.308 -16.542 -5.165 1.00 30.34 N ATOM 0 H ARG A 36 -1.174 -13.679 0.002 1.00 23.24 H new ATOM 0 HA ARG A 36 -2.131 -11.610 -1.562 1.00 33.45 H new ATOM 0 HB2 ARG A 36 -3.403 -13.378 -2.723 1.00 74.23 H new ATOM 0 HB3 ARG A 36 -1.759 -13.879 -2.382 1.00 74.23 H new ATOM 0 HG2 ARG A 36 -2.612 -15.111 -0.354 1.00 63.31 H new ATOM 0 HG3 ARG A 36 -4.245 -14.695 -0.835 1.00 63.31 H new ATOM 0 HD2 ARG A 36 -2.264 -16.298 -2.503 1.00 12.54 H new ATOM 0 HD3 ARG A 36 -3.608 -16.966 -1.600 1.00 12.54 H new ATOM 0 HE ARG A 36 -4.515 -14.924 -3.449 1.00 34.35 H new ATOM 0 HH11 ARG A 36 -3.436 -18.276 -3.201 1.00 63.15 H new ATOM 0 HH12 ARG A 36 -4.326 -18.791 -4.638 1.00 63.15 H new ATOM 0 HH21 ARG A 36 -5.656 -15.592 -5.294 1.00 30.34 H new ATOM 0 HH22 ARG A 36 -5.578 -17.277 -5.819 1.00 30.34 H new ATOM 592 N GLU A 37 -4.313 -12.670 0.653 1.00 34.40 N ATOM 593 CA GLU A 37 -5.590 -12.362 1.286 1.00 34.30 C ATOM 594 C GLU A 37 -5.589 -10.945 1.851 1.00 14.15 C ATOM 595 O GLU A 37 -6.624 -10.279 1.888 1.00 34.22 O ATOM 596 CB GLU A 37 -5.888 -13.367 2.401 1.00 71.55 C ATOM 597 CG GLU A 37 -6.499 -14.666 1.902 1.00 71.24 C ATOM 598 CD GLU A 37 -8.005 -14.579 1.743 1.00 64.44 C ATOM 599 OE1 GLU A 37 -8.470 -13.743 0.941 1.00 1.52 O ATOM 600 OE2 GLU A 37 -8.717 -15.349 2.420 1.00 34.31 O ATOM 0 H GLU A 37 -3.784 -13.413 1.110 1.00 34.40 H new ATOM 0 HA GLU A 37 -6.369 -12.432 0.527 1.00 34.30 H new ATOM 0 HB2 GLU A 37 -4.964 -13.591 2.933 1.00 71.55 H new ATOM 0 HB3 GLU A 37 -6.567 -12.909 3.120 1.00 71.55 H new ATOM 0 HG2 GLU A 37 -6.051 -14.930 0.944 1.00 71.24 H new ATOM 0 HG3 GLU A 37 -6.257 -15.468 2.599 1.00 71.24 H new ATOM 607 N ARG A 38 -4.421 -10.491 2.292 1.00 44.44 N ATOM 608 CA ARG A 38 -4.284 -9.154 2.857 1.00 54.31 C ATOM 609 C ARG A 38 -4.394 -8.089 1.769 1.00 75.51 C ATOM 610 O ARG A 38 -5.235 -7.195 1.846 1.00 14.53 O ATOM 611 CB ARG A 38 -2.945 -9.018 3.584 1.00 33.31 C ATOM 612 CG ARG A 38 -2.685 -7.623 4.127 1.00 15.40 C ATOM 613 CD ARG A 38 -3.730 -7.222 5.157 1.00 21.34 C ATOM 614 NE ARG A 38 -3.682 -8.072 6.344 1.00 23.11 N ATOM 615 CZ ARG A 38 -2.707 -8.022 7.245 1.00 43.20 C ATOM 616 NH1 ARG A 38 -1.705 -7.167 7.095 1.00 4.31 N ATOM 617 NH2 ARG A 38 -2.733 -8.828 8.299 1.00 53.42 N ATOM 0 H ARG A 38 -3.555 -11.030 2.269 1.00 44.44 H new ATOM 0 HA ARG A 38 -5.094 -9.005 3.571 1.00 54.31 H new ATOM 0 HB2 ARG A 38 -2.915 -9.731 4.408 1.00 33.31 H new ATOM 0 HB3 ARG A 38 -2.141 -9.288 2.900 1.00 33.31 H new ATOM 0 HG2 ARG A 38 -1.694 -7.586 4.579 1.00 15.40 H new ATOM 0 HG3 ARG A 38 -2.687 -6.906 3.306 1.00 15.40 H new ATOM 0 HD2 ARG A 38 -3.572 -6.183 5.448 1.00 21.34 H new ATOM 0 HD3 ARG A 38 -4.722 -7.280 4.709 1.00 21.34 H new ATOM 0 HE ARG A 38 -4.439 -8.741 6.489 1.00 23.11 H new ATOM 0 HH11 ARG A 38 -1.681 -6.546 6.286 1.00 4.31 H new ATOM 0 HH12 ARG A 38 -0.958 -7.131 7.788 1.00 4.31 H new ATOM 0 HH21 ARG A 38 -3.502 -9.487 8.418 1.00 53.42 H new ATOM 0 HH22 ARG A 38 -1.984 -8.788 8.990 1.00 53.42 H new ATOM 631 N GLU A 39 -3.539 -8.194 0.757 1.00 62.31 N ATOM 632 CA GLU A 39 -3.540 -7.240 -0.345 1.00 41.24 C ATOM 633 C GLU A 39 -4.843 -7.322 -1.135 1.00 12.11 C ATOM 634 O GLU A 39 -5.314 -6.326 -1.682 1.00 14.44 O ATOM 635 CB GLU A 39 -2.351 -7.498 -1.274 1.00 13.21 C ATOM 636 CG GLU A 39 -2.515 -8.733 -2.144 1.00 13.14 C ATOM 637 CD GLU A 39 -3.232 -8.438 -3.447 1.00 1.40 C ATOM 638 OE1 GLU A 39 -2.741 -7.584 -4.215 1.00 1.04 O ATOM 639 OE2 GLU A 39 -4.284 -9.061 -3.699 1.00 73.20 O ATOM 0 H GLU A 39 -2.837 -8.930 0.678 1.00 62.31 H new ATOM 0 HA GLU A 39 -3.453 -6.238 0.076 1.00 41.24 H new ATOM 0 HB2 GLU A 39 -2.207 -6.629 -1.915 1.00 13.21 H new ATOM 0 HB3 GLU A 39 -1.448 -7.604 -0.673 1.00 13.21 H new ATOM 0 HG2 GLU A 39 -1.533 -9.153 -2.361 1.00 13.14 H new ATOM 0 HG3 GLU A 39 -3.070 -9.491 -1.592 1.00 13.14 H new ATOM 646 N GLY A 40 -5.421 -8.518 -1.190 1.00 63.40 N ATOM 647 CA GLY A 40 -6.663 -8.710 -1.915 1.00 13.40 C ATOM 648 C GLY A 40 -7.738 -7.729 -1.491 1.00 55.45 C ATOM 649 O GLY A 40 -7.910 -6.680 -2.112 1.00 54.44 O ATOM 0 H GLY A 40 -5.051 -9.358 -0.745 1.00 63.40 H new ATOM 0 HA2 GLY A 40 -6.477 -8.601 -2.984 1.00 13.40 H new ATOM 0 HA3 GLY A 40 -7.020 -9.727 -1.755 1.00 13.40 H new ATOM 653 N ARG A 41 -8.465 -8.070 -0.433 1.00 32.35 N ATOM 654 CA ARG A 41 -9.531 -7.213 0.071 1.00 34.03 C ATOM 655 C ARG A 41 -9.071 -6.441 1.304 1.00 13.14 C ATOM 656 O ARG A 41 -8.000 -6.705 1.851 1.00 72.43 O ATOM 657 CB ARG A 41 -10.768 -8.047 0.411 1.00 71.14 C ATOM 658 CG ARG A 41 -11.736 -8.202 -0.751 1.00 42.11 C ATOM 659 CD ARG A 41 -13.158 -8.432 -0.265 1.00 11.34 C ATOM 660 NE ARG A 41 -14.138 -8.252 -1.333 1.00 23.13 N ATOM 661 CZ ARG A 41 -15.427 -8.546 -1.205 1.00 1.14 C ATOM 662 NH1 ARG A 41 -15.889 -9.030 -0.060 1.00 73.33 N ATOM 663 NH2 ARG A 41 -16.257 -8.355 -2.222 1.00 45.53 N ATOM 0 H ARG A 41 -8.335 -8.935 0.092 1.00 32.35 H new ATOM 0 HA ARG A 41 -9.787 -6.497 -0.710 1.00 34.03 H new ATOM 0 HB2 ARG A 41 -10.450 -9.036 0.742 1.00 71.14 H new ATOM 0 HB3 ARG A 41 -11.290 -7.583 1.248 1.00 71.14 H new ATOM 0 HG2 ARG A 41 -11.704 -7.309 -1.375 1.00 42.11 H new ATOM 0 HG3 ARG A 41 -11.424 -9.039 -1.376 1.00 42.11 H new ATOM 0 HD2 ARG A 41 -13.244 -9.440 0.140 1.00 11.34 H new ATOM 0 HD3 ARG A 41 -13.379 -7.742 0.549 1.00 11.34 H new ATOM 0 HE ARG A 41 -13.815 -7.880 -2.226 1.00 23.13 H new ATOM 0 HH11 ARG A 41 -15.254 -9.177 0.725 1.00 73.33 H new ATOM 0 HH12 ARG A 41 -16.879 -9.255 0.036 1.00 73.33 H new ATOM 0 HH21 ARG A 41 -15.906 -7.982 -3.104 1.00 45.53 H new ATOM 0 HH22 ARG A 41 -17.247 -8.581 -2.122 1.00 45.53 H new ATOM 677 N ARG A 42 -9.888 -5.486 1.737 1.00 42.43 N ATOM 678 CA ARG A 42 -9.564 -4.674 2.904 1.00 61.12 C ATOM 679 C ARG A 42 -10.419 -5.078 4.101 1.00 15.30 C ATOM 680 O ARG A 42 -11.353 -4.369 4.475 1.00 34.20 O ATOM 681 CB ARG A 42 -9.770 -3.190 2.593 1.00 73.50 C ATOM 682 CG ARG A 42 -8.546 -2.518 1.994 1.00 1.43 C ATOM 683 CD ARG A 42 -8.391 -2.853 0.519 1.00 14.01 C ATOM 684 NE ARG A 42 -9.418 -2.211 -0.298 1.00 65.55 N ATOM 685 CZ ARG A 42 -9.515 -2.370 -1.614 1.00 24.03 C ATOM 686 NH1 ARG A 42 -8.652 -3.145 -2.257 1.00 35.22 N ATOM 687 NH2 ARG A 42 -10.476 -1.753 -2.288 1.00 52.24 N ATOM 0 H ARG A 42 -10.779 -5.256 1.297 1.00 42.43 H new ATOM 0 HA ARG A 42 -8.517 -4.843 3.154 1.00 61.12 H new ATOM 0 HB2 ARG A 42 -10.606 -3.085 1.902 1.00 73.50 H new ATOM 0 HB3 ARG A 42 -10.047 -2.670 3.510 1.00 73.50 H new ATOM 0 HG2 ARG A 42 -8.627 -1.438 2.116 1.00 1.43 H new ATOM 0 HG3 ARG A 42 -7.655 -2.834 2.536 1.00 1.43 H new ATOM 0 HD2 ARG A 42 -7.405 -2.537 0.177 1.00 14.01 H new ATOM 0 HD3 ARG A 42 -8.444 -3.933 0.385 1.00 14.01 H new ATOM 0 HE ARG A 42 -10.097 -1.608 0.167 1.00 65.55 H new ATOM 0 HH11 ARG A 42 -7.912 -3.621 -1.742 1.00 35.22 H new ATOM 0 HH12 ARG A 42 -8.729 -3.265 -3.267 1.00 35.22 H new ATOM 0 HH21 ARG A 42 -11.141 -1.156 -1.796 1.00 52.24 H new ATOM 0 HH22 ARG A 42 -10.550 -1.875 -3.298 1.00 52.24 H new ATOM 701 N GLU A 43 -10.093 -6.221 4.697 1.00 53.44 N ATOM 702 CA GLU A 43 -10.833 -6.718 5.850 1.00 33.43 C ATOM 703 C GLU A 43 -10.260 -6.156 7.148 1.00 31.30 C ATOM 704 O GLU A 43 -9.264 -6.659 7.667 1.00 72.20 O ATOM 705 CB GLU A 43 -10.799 -8.248 5.885 1.00 11.30 C ATOM 706 CG GLU A 43 -11.390 -8.841 7.153 1.00 62.11 C ATOM 707 CD GLU A 43 -11.458 -10.355 7.112 1.00 65.42 C ATOM 708 OE1 GLU A 43 -11.979 -10.900 6.116 1.00 5.31 O ATOM 709 OE2 GLU A 43 -10.989 -10.996 8.076 1.00 2.01 O ATOM 0 H GLU A 43 -9.322 -6.819 4.400 1.00 53.44 H new ATOM 0 HA GLU A 43 -11.867 -6.387 5.756 1.00 33.43 H new ATOM 0 HB2 GLU A 43 -11.345 -8.635 5.024 1.00 11.30 H new ATOM 0 HB3 GLU A 43 -9.766 -8.582 5.784 1.00 11.30 H new ATOM 0 HG2 GLU A 43 -10.790 -8.531 8.009 1.00 62.11 H new ATOM 0 HG3 GLU A 43 -12.392 -8.440 7.304 1.00 62.11 H new TER 716 GLU A 43