USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=5 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+ -125:sc= 0.0573 (180deg=0) USER MOD Single : A 2 SER OG : rot 27:sc= 0.117 USER MOD Single : A 5 THR OG1 : rot 90:sc= 0.203 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.267 USER MOD Single : A 15 GLN : amide:sc= -0.118 K(o=-0.12,f=-0.78) USER MOD Single : A 19 HIS : no HD1:sc= -0.0501 X(o=-0.05,f=-0.018) USER MOD Single : A 24 GLN : amide:sc= -0.1 X(o=-0.1,f=0) USER MOD Single : A 28 GLN : amide:sc= -0.897 X(o=-0.9,f=-0.75) USER MOD Single : A 29 GLN : amide:sc= -0.376 K(o=-0.38,f=-2.9!) USER MOD Single : A 33 LYS NZ :NH3+ -132:sc= -0.398 (180deg=-1.94!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.395 -0.230 3.004 1.00 71.13 N ATOM 2 CA GLY A 1 0.503 -0.891 3.932 1.00 64.20 C ATOM 3 C GLY A 1 1.496 -1.798 3.232 1.00 72.21 C ATOM 4 O GLY A 1 1.691 -1.698 2.021 1.00 61.33 O ATOM 0 H1 GLY A 1 -0.349 0.799 3.149 1.00 71.13 H new ATOM 0 H2 GLY A 1 -0.113 -0.455 2.028 1.00 71.13 H new ATOM 0 H3 GLY A 1 -1.368 -0.559 3.168 1.00 71.13 H new ATOM 0 HA2 GLY A 1 1.045 -0.139 4.506 1.00 64.20 H new ATOM 0 HA3 GLY A 1 -0.080 -1.476 4.643 1.00 64.20 H new ATOM 8 N SER A 2 2.126 -2.685 3.996 1.00 51.12 N ATOM 9 CA SER A 2 3.108 -3.610 3.442 1.00 0.33 C ATOM 10 C SER A 2 3.090 -4.936 4.196 1.00 25.02 C ATOM 11 O SER A 2 4.017 -5.272 4.935 1.00 55.13 O ATOM 12 CB SER A 2 4.508 -2.995 3.501 1.00 71.44 C ATOM 13 OG SER A 2 4.754 -2.179 2.369 1.00 61.02 O ATOM 0 H SER A 2 1.974 -2.783 5.000 1.00 51.12 H new ATOM 0 HA SER A 2 2.846 -3.800 2.401 1.00 0.33 H new ATOM 0 HB2 SER A 2 4.610 -2.402 4.410 1.00 71.44 H new ATOM 0 HB3 SER A 2 5.255 -3.787 3.552 1.00 71.44 H new ATOM 0 HG SER A 2 3.905 -1.828 2.028 1.00 61.02 H new ATOM 19 N PRO A 3 2.011 -5.709 4.006 1.00 20.25 N ATOM 20 CA PRO A 3 1.846 -7.011 4.659 1.00 75.52 C ATOM 21 C PRO A 3 2.812 -8.059 4.116 1.00 2.43 C ATOM 22 O PRO A 3 3.084 -9.064 4.772 1.00 65.41 O ATOM 23 CB PRO A 3 0.401 -7.394 4.326 1.00 1.23 C ATOM 24 CG PRO A 3 0.095 -6.659 3.067 1.00 61.10 C ATOM 25 CD PRO A 3 0.869 -5.372 3.140 1.00 1.11 C ATOM 0 HA PRO A 3 2.053 -6.960 5.728 1.00 75.52 H new ATOM 0 HB2 PRO A 3 0.298 -8.471 4.191 1.00 1.23 H new ATOM 0 HB3 PRO A 3 -0.279 -7.107 5.128 1.00 1.23 H new ATOM 0 HG2 PRO A 3 0.388 -7.242 2.194 1.00 61.10 H new ATOM 0 HG3 PRO A 3 -0.974 -6.467 2.977 1.00 61.10 H new ATOM 0 HD2 PRO A 3 1.196 -5.043 2.154 1.00 1.11 H new ATOM 0 HD3 PRO A 3 0.269 -4.566 3.562 1.00 1.11 H new ATOM 33 N ARG A 4 3.328 -7.816 2.916 1.00 50.51 N ATOM 34 CA ARG A 4 4.264 -8.738 2.285 1.00 30.43 C ATOM 35 C ARG A 4 5.437 -9.041 3.213 1.00 62.11 C ATOM 36 O ARG A 4 5.937 -10.166 3.254 1.00 33.01 O ATOM 37 CB ARG A 4 4.779 -8.155 0.968 1.00 72.50 C ATOM 38 CG ARG A 4 3.675 -7.656 0.051 1.00 52.44 C ATOM 39 CD ARG A 4 4.213 -7.301 -1.327 1.00 1.43 C ATOM 40 NE ARG A 4 5.256 -6.280 -1.260 1.00 72.25 N ATOM 41 CZ ARG A 4 5.650 -5.564 -2.307 1.00 43.41 C ATOM 42 NH1 ARG A 4 5.091 -5.755 -3.494 1.00 45.31 N ATOM 43 NH2 ARG A 4 6.605 -4.653 -2.167 1.00 64.24 N ATOM 0 H ARG A 4 3.113 -6.988 2.361 1.00 50.51 H new ATOM 0 HA ARG A 4 3.735 -9.669 2.079 1.00 30.43 H new ATOM 0 HB2 ARG A 4 5.459 -7.331 1.186 1.00 72.50 H new ATOM 0 HB3 ARG A 4 5.358 -8.916 0.445 1.00 72.50 H new ATOM 0 HG2 ARG A 4 2.905 -8.422 -0.044 1.00 52.44 H new ATOM 0 HG3 ARG A 4 3.200 -6.781 0.494 1.00 52.44 H new ATOM 0 HD2 ARG A 4 4.612 -8.197 -1.802 1.00 1.43 H new ATOM 0 HD3 ARG A 4 3.396 -6.944 -1.955 1.00 1.43 H new ATOM 0 HE ARG A 4 5.706 -6.108 -0.361 1.00 72.25 H new ATOM 0 HH11 ARG A 4 4.356 -6.453 -3.605 1.00 45.31 H new ATOM 0 HH12 ARG A 4 5.396 -5.203 -4.296 1.00 45.31 H new ATOM 0 HH21 ARG A 4 7.037 -4.503 -1.255 1.00 64.24 H new ATOM 0 HH22 ARG A 4 6.907 -4.103 -2.971 1.00 64.24 H new ATOM 57 N THR A 5 5.874 -8.029 3.957 1.00 75.15 N ATOM 58 CA THR A 5 6.988 -8.186 4.882 1.00 44.30 C ATOM 59 C THR A 5 6.659 -9.197 5.974 1.00 54.10 C ATOM 60 O THR A 5 7.527 -9.946 6.421 1.00 14.31 O ATOM 61 CB THR A 5 7.367 -6.844 5.538 1.00 61.34 C ATOM 62 OG1 THR A 5 7.099 -5.765 4.635 1.00 21.13 O ATOM 63 CG2 THR A 5 8.836 -6.830 5.931 1.00 4.01 C ATOM 0 H THR A 5 5.472 -7.092 3.936 1.00 75.15 H new ATOM 0 HA THR A 5 7.834 -8.549 4.298 1.00 44.30 H new ATOM 0 HB THR A 5 6.765 -6.722 6.439 1.00 61.34 H new ATOM 0 HG1 THR A 5 6.181 -5.448 4.767 1.00 21.13 H new ATOM 0 HG21 THR A 5 9.080 -5.873 6.392 1.00 4.01 H new ATOM 0 HG22 THR A 5 9.031 -7.635 6.640 1.00 4.01 H new ATOM 0 HG23 THR A 5 9.452 -6.973 5.043 1.00 4.01 H new ATOM 71 N GLU A 6 5.399 -9.213 6.398 1.00 31.03 N ATOM 72 CA GLU A 6 4.956 -10.133 7.439 1.00 72.51 C ATOM 73 C GLU A 6 5.032 -11.579 6.955 1.00 4.25 C ATOM 74 O GLU A 6 5.275 -12.495 7.741 1.00 61.52 O ATOM 75 CB GLU A 6 3.525 -9.803 7.868 1.00 53.22 C ATOM 76 CG GLU A 6 3.036 -10.629 9.046 1.00 50.14 C ATOM 77 CD GLU A 6 2.496 -11.982 8.625 1.00 31.00 C ATOM 78 OE1 GLU A 6 1.787 -12.046 7.599 1.00 13.33 O ATOM 79 OE2 GLU A 6 2.783 -12.978 9.322 1.00 3.54 O ATOM 0 H GLU A 6 4.668 -8.600 6.037 1.00 31.03 H new ATOM 0 HA GLU A 6 5.620 -10.018 8.296 1.00 72.51 H new ATOM 0 HB2 GLU A 6 3.467 -8.746 8.128 1.00 53.22 H new ATOM 0 HB3 GLU A 6 2.856 -9.960 7.022 1.00 53.22 H new ATOM 0 HG2 GLU A 6 3.856 -10.772 9.750 1.00 50.14 H new ATOM 0 HG3 GLU A 6 2.256 -10.078 9.572 1.00 50.14 H new ATOM 86 N TYR A 7 4.823 -11.774 5.658 1.00 22.24 N ATOM 87 CA TYR A 7 4.865 -13.108 5.070 1.00 43.53 C ATOM 88 C TYR A 7 6.282 -13.673 5.103 1.00 72.15 C ATOM 89 O TYR A 7 6.481 -14.862 5.350 1.00 40.12 O ATOM 90 CB TYR A 7 4.353 -13.068 3.629 1.00 61.20 C ATOM 91 CG TYR A 7 4.459 -14.395 2.912 1.00 23.21 C ATOM 92 CD1 TYR A 7 3.664 -15.473 3.281 1.00 14.54 C ATOM 93 CD2 TYR A 7 5.355 -14.571 1.865 1.00 61.25 C ATOM 94 CE1 TYR A 7 3.758 -16.687 2.630 1.00 50.23 C ATOM 95 CE2 TYR A 7 5.455 -15.782 1.206 1.00 3.41 C ATOM 96 CZ TYR A 7 4.655 -16.836 1.593 1.00 60.43 C ATOM 97 OH TYR A 7 4.751 -18.044 0.940 1.00 61.10 O ATOM 0 H TYR A 7 4.623 -11.026 4.994 1.00 22.24 H new ATOM 0 HA TYR A 7 4.220 -13.759 5.660 1.00 43.53 H new ATOM 0 HB2 TYR A 7 3.311 -12.748 3.631 1.00 61.20 H new ATOM 0 HB3 TYR A 7 4.916 -12.318 3.073 1.00 61.20 H new ATOM 0 HD1 TYR A 7 2.960 -15.359 4.092 1.00 14.54 H new ATOM 0 HD2 TYR A 7 5.984 -13.748 1.561 1.00 61.25 H new ATOM 0 HE1 TYR A 7 3.133 -17.515 2.931 1.00 50.23 H new ATOM 0 HE2 TYR A 7 6.156 -15.902 0.393 1.00 3.41 H new ATOM 0 HH TYR A 7 5.428 -17.982 0.235 1.00 61.10 H new ATOM 107 N GLU A 8 7.262 -12.811 4.852 1.00 42.13 N ATOM 108 CA GLU A 8 8.661 -13.224 4.852 1.00 34.12 C ATOM 109 C GLU A 8 9.109 -13.625 6.255 1.00 72.44 C ATOM 110 O GLU A 8 9.799 -14.628 6.434 1.00 61.32 O ATOM 111 CB GLU A 8 9.549 -12.096 4.324 1.00 1.23 C ATOM 112 CG GLU A 8 9.379 -11.832 2.838 1.00 55.43 C ATOM 113 CD GLU A 8 9.678 -13.053 1.990 1.00 3.31 C ATOM 114 OE1 GLU A 8 10.816 -13.563 2.067 1.00 14.03 O ATOM 115 OE2 GLU A 8 8.777 -13.498 1.250 1.00 54.42 O ATOM 0 H GLU A 8 7.114 -11.823 4.646 1.00 42.13 H new ATOM 0 HA GLU A 8 8.758 -14.089 4.197 1.00 34.12 H new ATOM 0 HB2 GLU A 8 9.326 -11.182 4.875 1.00 1.23 H new ATOM 0 HB3 GLU A 8 10.592 -12.342 4.524 1.00 1.23 H new ATOM 0 HG2 GLU A 8 8.358 -11.502 2.646 1.00 55.43 H new ATOM 0 HG3 GLU A 8 10.039 -11.017 2.540 1.00 55.43 H new ATOM 122 N ALA A 9 8.711 -12.834 7.246 1.00 63.15 N ATOM 123 CA ALA A 9 9.070 -13.107 8.632 1.00 41.33 C ATOM 124 C ALA A 9 8.411 -14.389 9.127 1.00 22.43 C ATOM 125 O ALA A 9 8.818 -14.957 10.142 1.00 51.32 O ATOM 126 CB ALA A 9 8.679 -11.934 9.519 1.00 44.35 C ATOM 0 H ALA A 9 8.140 -11.999 7.115 1.00 63.15 H new ATOM 0 HA ALA A 9 10.150 -13.242 8.682 1.00 41.33 H new ATOM 0 HB1 ALA A 9 8.953 -12.151 10.551 1.00 44.35 H new ATOM 0 HB2 ALA A 9 9.201 -11.037 9.186 1.00 44.35 H new ATOM 0 HB3 ALA A 9 7.603 -11.773 9.455 1.00 44.35 H new ATOM 132 N CYS A 10 7.391 -14.842 8.406 1.00 10.10 N ATOM 133 CA CYS A 10 6.674 -16.057 8.773 1.00 62.35 C ATOM 134 C CYS A 10 7.359 -17.290 8.189 1.00 2.31 C ATOM 135 O CYS A 10 7.545 -18.293 8.877 1.00 25.25 O ATOM 136 CB CYS A 10 5.226 -15.987 8.285 1.00 14.31 C ATOM 137 SG CYS A 10 4.286 -17.530 8.520 1.00 42.35 S ATOM 0 H CYS A 10 7.042 -14.385 7.563 1.00 10.10 H new ATOM 0 HA CYS A 10 6.681 -16.139 9.860 1.00 62.35 H new ATOM 0 HB2 CYS A 10 4.716 -15.180 8.810 1.00 14.31 H new ATOM 0 HB3 CYS A 10 5.223 -15.730 7.226 1.00 14.31 H new ATOM 142 N ARG A 11 7.732 -17.206 6.916 1.00 10.32 N ATOM 143 CA ARG A 11 8.395 -18.314 6.240 1.00 44.33 C ATOM 144 C ARG A 11 9.805 -18.518 6.786 1.00 64.32 C ATOM 145 O ARG A 11 10.346 -19.623 6.740 1.00 21.30 O ATOM 146 CB ARG A 11 8.453 -18.058 4.733 1.00 72.05 C ATOM 147 CG ARG A 11 9.158 -16.764 4.361 1.00 53.32 C ATOM 148 CD ARG A 11 9.053 -16.481 2.870 1.00 11.54 C ATOM 149 NE ARG A 11 10.366 -16.343 2.246 1.00 51.12 N ATOM 150 CZ ARG A 11 11.116 -17.375 1.877 1.00 23.34 C ATOM 151 NH1 ARG A 11 10.685 -18.614 2.070 1.00 65.33 N ATOM 152 NH2 ARG A 11 12.300 -17.169 1.315 1.00 63.21 N ATOM 0 H ARG A 11 7.586 -16.382 6.332 1.00 10.32 H new ATOM 0 HA ARG A 11 7.817 -19.219 6.426 1.00 44.33 H new ATOM 0 HB2 ARG A 11 8.964 -18.892 4.251 1.00 72.05 H new ATOM 0 HB3 ARG A 11 7.437 -18.035 4.338 1.00 72.05 H new ATOM 0 HG2 ARG A 11 8.722 -15.937 4.921 1.00 53.32 H new ATOM 0 HG3 ARG A 11 10.208 -16.825 4.648 1.00 53.32 H new ATOM 0 HD2 ARG A 11 8.504 -17.289 2.385 1.00 11.54 H new ATOM 0 HD3 ARG A 11 8.479 -15.567 2.714 1.00 11.54 H new ATOM 0 HE ARG A 11 10.727 -15.403 2.085 1.00 51.12 H new ATOM 0 HH11 ARG A 11 9.776 -18.776 2.503 1.00 65.33 H new ATOM 0 HH12 ARG A 11 11.263 -19.405 1.786 1.00 65.33 H new ATOM 0 HH21 ARG A 11 12.635 -16.217 1.166 1.00 63.21 H new ATOM 0 HH22 ARG A 11 12.875 -17.962 1.032 1.00 63.21 H new ATOM 166 N VAL A 12 10.396 -17.445 7.302 1.00 21.11 N ATOM 167 CA VAL A 12 11.743 -17.507 7.858 1.00 52.55 C ATOM 168 C VAL A 12 11.719 -17.990 9.303 1.00 24.11 C ATOM 169 O VAL A 12 12.598 -18.738 9.732 1.00 30.14 O ATOM 170 CB VAL A 12 12.437 -16.133 7.798 1.00 25.13 C ATOM 171 CG1 VAL A 12 13.823 -16.208 8.420 1.00 24.35 C ATOM 172 CG2 VAL A 12 12.515 -15.637 6.362 1.00 31.13 C ATOM 0 H VAL A 12 9.963 -16.522 7.347 1.00 21.11 H new ATOM 0 HA VAL A 12 12.305 -18.217 7.251 1.00 52.55 H new ATOM 0 HB VAL A 12 11.844 -15.421 8.372 1.00 25.13 H new ATOM 0 HG11 VAL A 12 14.298 -15.228 8.369 1.00 24.35 H new ATOM 0 HG12 VAL A 12 13.738 -16.516 9.462 1.00 24.35 H new ATOM 0 HG13 VAL A 12 14.427 -16.933 7.875 1.00 24.35 H new ATOM 0 HG21 VAL A 12 13.008 -14.665 6.339 1.00 31.13 H new ATOM 0 HG22 VAL A 12 13.084 -16.347 5.762 1.00 31.13 H new ATOM 0 HG23 VAL A 12 11.508 -15.543 5.954 1.00 31.13 H new ATOM 182 N ARG A 13 10.708 -17.558 10.049 1.00 21.35 N ATOM 183 CA ARG A 13 10.570 -17.947 11.448 1.00 43.31 C ATOM 184 C ARG A 13 10.008 -19.360 11.567 1.00 72.23 C ATOM 185 O ARG A 13 10.432 -20.139 12.421 1.00 64.24 O ATOM 186 CB ARG A 13 9.662 -16.961 12.186 1.00 64.30 C ATOM 187 CG ARG A 13 10.337 -15.639 12.514 1.00 64.51 C ATOM 188 CD ARG A 13 9.395 -14.700 13.250 1.00 31.21 C ATOM 189 NE ARG A 13 10.091 -13.530 13.778 1.00 13.22 N ATOM 190 CZ ARG A 13 9.483 -12.549 14.437 1.00 64.02 C ATOM 191 NH1 ARG A 13 8.175 -12.598 14.647 1.00 3.04 N ATOM 192 NH2 ARG A 13 10.185 -11.517 14.887 1.00 41.42 N ATOM 0 H ARG A 13 9.972 -16.939 9.709 1.00 21.35 H new ATOM 0 HA ARG A 13 11.560 -17.930 11.903 1.00 43.31 H new ATOM 0 HB2 ARG A 13 8.779 -16.767 11.577 1.00 64.30 H new ATOM 0 HB3 ARG A 13 9.316 -17.422 13.111 1.00 64.30 H new ATOM 0 HG2 ARG A 13 11.221 -15.822 13.125 1.00 64.51 H new ATOM 0 HG3 ARG A 13 10.679 -15.166 11.594 1.00 64.51 H new ATOM 0 HD2 ARG A 13 8.604 -14.377 12.574 1.00 31.21 H new ATOM 0 HD3 ARG A 13 8.915 -15.236 14.069 1.00 31.21 H new ATOM 0 HE ARG A 13 11.098 -13.462 13.633 1.00 13.22 H new ATOM 0 HH11 ARG A 13 7.632 -13.390 14.303 1.00 3.04 H new ATOM 0 HH12 ARG A 13 7.711 -11.844 15.153 1.00 3.04 H new ATOM 0 HH21 ARG A 13 11.192 -11.476 14.727 1.00 41.42 H new ATOM 0 HH22 ARG A 13 9.718 -10.764 15.393 1.00 41.42 H new ATOM 206 N CYS A 14 9.050 -19.684 10.705 1.00 34.41 N ATOM 207 CA CYS A 14 8.427 -21.003 10.713 1.00 44.20 C ATOM 208 C CYS A 14 9.419 -22.075 10.272 1.00 65.11 C ATOM 209 O CYS A 14 9.599 -23.085 10.952 1.00 72.23 O ATOM 210 CB CYS A 14 7.203 -21.017 9.796 1.00 33.31 C ATOM 211 SG CYS A 14 6.139 -22.482 9.999 1.00 31.15 S ATOM 0 H CYS A 14 8.688 -19.051 9.992 1.00 34.41 H new ATOM 0 HA CYS A 14 8.111 -21.222 11.733 1.00 44.20 H new ATOM 0 HB2 CYS A 14 6.610 -20.122 9.985 1.00 33.31 H new ATOM 0 HB3 CYS A 14 7.538 -20.965 8.760 1.00 33.31 H new ATOM 216 N GLN A 15 10.060 -21.847 9.130 1.00 4.32 N ATOM 217 CA GLN A 15 11.034 -22.793 8.599 1.00 73.34 C ATOM 218 C GLN A 15 12.083 -23.143 9.649 1.00 73.11 C ATOM 219 O GLN A 15 12.590 -24.264 9.685 1.00 30.33 O ATOM 220 CB GLN A 15 11.712 -22.215 7.356 1.00 65.35 C ATOM 221 CG GLN A 15 12.677 -21.081 7.661 1.00 3.02 C ATOM 222 CD GLN A 15 13.426 -20.604 6.432 1.00 31.41 C ATOM 223 OE1 GLN A 15 13.015 -20.865 5.301 1.00 61.11 O ATOM 224 NE2 GLN A 15 14.531 -19.901 6.648 1.00 65.24 N ATOM 0 H GLN A 15 9.922 -21.016 8.555 1.00 4.32 H new ATOM 0 HA GLN A 15 10.504 -23.705 8.324 1.00 73.34 H new ATOM 0 HB2 GLN A 15 12.251 -23.011 6.843 1.00 65.35 H new ATOM 0 HB3 GLN A 15 10.946 -21.854 6.669 1.00 65.35 H new ATOM 0 HG2 GLN A 15 12.125 -20.246 8.092 1.00 3.02 H new ATOM 0 HG3 GLN A 15 13.394 -21.411 8.413 1.00 3.02 H new ATOM 0 HE21 GLN A 15 14.834 -19.708 7.603 1.00 65.24 H new ATOM 0 HE22 GLN A 15 15.077 -19.553 5.859 1.00 65.24 H new ATOM 233 N VAL A 16 12.404 -22.176 10.502 1.00 2.12 N ATOM 234 CA VAL A 16 13.393 -22.382 11.554 1.00 15.22 C ATOM 235 C VAL A 16 12.720 -22.629 12.900 1.00 74.44 C ATOM 236 O VAL A 16 13.234 -22.232 13.945 1.00 54.14 O ATOM 237 CB VAL A 16 14.338 -21.173 11.680 1.00 1.54 C ATOM 238 CG1 VAL A 16 15.016 -20.884 10.350 1.00 41.52 C ATOM 239 CG2 VAL A 16 13.578 -19.952 12.177 1.00 21.01 C ATOM 0 H VAL A 16 11.994 -21.242 10.486 1.00 2.12 H new ATOM 0 HA VAL A 16 13.974 -23.261 11.274 1.00 15.22 H new ATOM 0 HB VAL A 16 15.111 -21.413 12.410 1.00 1.54 H new ATOM 0 HG11 VAL A 16 15.680 -20.026 10.459 1.00 41.52 H new ATOM 0 HG12 VAL A 16 15.595 -21.754 10.040 1.00 41.52 H new ATOM 0 HG13 VAL A 16 14.260 -20.664 9.596 1.00 41.52 H new ATOM 0 HG21 VAL A 16 14.261 -19.107 12.260 1.00 21.01 H new ATOM 0 HG22 VAL A 16 12.782 -19.707 11.473 1.00 21.01 H new ATOM 0 HG23 VAL A 16 13.145 -20.166 13.154 1.00 21.01 H new ATOM 249 N ALA A 17 11.567 -23.289 12.866 1.00 74.43 N ATOM 250 CA ALA A 17 10.824 -23.593 14.083 1.00 51.23 C ATOM 251 C ALA A 17 10.683 -25.098 14.279 1.00 70.41 C ATOM 252 O ALA A 17 10.968 -25.622 15.355 1.00 22.12 O ATOM 253 CB ALA A 17 9.453 -22.933 14.043 1.00 64.21 C ATOM 0 H ALA A 17 11.127 -23.624 12.009 1.00 74.43 H new ATOM 0 HA ALA A 17 11.383 -23.194 14.929 1.00 51.23 H new ATOM 0 HB1 ALA A 17 8.909 -23.168 14.958 1.00 64.21 H new ATOM 0 HB2 ALA A 17 9.572 -21.853 13.959 1.00 64.21 H new ATOM 0 HB3 ALA A 17 8.895 -23.305 13.183 1.00 64.21 H new ATOM 259 N GLU A 18 10.241 -25.788 13.232 1.00 33.21 N ATOM 260 CA GLU A 18 10.061 -27.234 13.292 1.00 72.13 C ATOM 261 C GLU A 18 11.063 -27.945 12.386 1.00 11.35 C ATOM 262 O GLU A 18 11.368 -29.122 12.582 1.00 15.23 O ATOM 263 CB GLU A 18 8.634 -27.610 12.886 1.00 42.03 C ATOM 264 CG GLU A 18 8.322 -29.087 13.058 1.00 53.14 C ATOM 265 CD GLU A 18 8.393 -29.534 14.505 1.00 40.22 C ATOM 266 OE1 GLU A 18 7.933 -28.775 15.384 1.00 65.41 O ATOM 267 OE2 GLU A 18 8.909 -30.643 14.758 1.00 54.12 O ATOM 0 H GLU A 18 10.001 -25.370 12.333 1.00 33.21 H new ATOM 0 HA GLU A 18 10.235 -27.554 14.319 1.00 72.13 H new ATOM 0 HB2 GLU A 18 7.930 -27.027 13.480 1.00 42.03 H new ATOM 0 HB3 GLU A 18 8.477 -27.333 11.844 1.00 42.03 H new ATOM 0 HG2 GLU A 18 7.325 -29.292 12.667 1.00 53.14 H new ATOM 0 HG3 GLU A 18 9.024 -29.674 12.466 1.00 53.14 H new ATOM 274 N HIS A 19 11.572 -27.221 11.394 1.00 31.32 N ATOM 275 CA HIS A 19 12.540 -27.782 10.458 1.00 52.31 C ATOM 276 C HIS A 19 12.025 -29.088 9.861 1.00 53.23 C ATOM 277 O HIS A 19 12.776 -30.050 9.706 1.00 54.11 O ATOM 278 CB HIS A 19 13.878 -28.020 11.157 1.00 24.23 C ATOM 279 CG HIS A 19 15.046 -28.059 10.219 1.00 35.54 C ATOM 280 ND1 HIS A 19 15.969 -29.084 10.209 1.00 14.22 N ATOM 281 CD2 HIS A 19 15.436 -27.193 9.255 1.00 21.44 C ATOM 282 CE1 HIS A 19 16.877 -28.845 9.281 1.00 64.24 C ATOM 283 NE2 HIS A 19 16.577 -27.704 8.687 1.00 70.21 N ATOM 0 H HIS A 19 11.331 -26.246 11.218 1.00 31.32 H new ATOM 0 HA HIS A 19 12.684 -27.065 9.649 1.00 52.31 H new ATOM 0 HB2 HIS A 19 14.039 -27.232 11.892 1.00 24.23 H new ATOM 0 HB3 HIS A 19 13.830 -28.962 11.704 1.00 24.23 H new ATOM 0 HD2 HIS A 19 14.942 -26.272 8.983 1.00 21.44 H new ATOM 0 HE1 HIS A 19 17.722 -29.476 9.047 1.00 64.24 H new ATOM 0 HE2 HIS A 19 17.107 -27.273 7.930 1.00 70.21 H new ATOM 291 N GLY A 20 10.738 -29.114 9.528 1.00 54.23 N ATOM 292 CA GLY A 20 10.144 -30.307 8.952 1.00 2.34 C ATOM 293 C GLY A 20 9.935 -30.186 7.456 1.00 34.10 C ATOM 294 O GLY A 20 10.327 -29.192 6.845 1.00 61.12 O ATOM 0 H GLY A 20 10.096 -28.330 9.647 1.00 54.23 H new ATOM 0 HA2 GLY A 20 10.785 -31.164 9.158 1.00 2.34 H new ATOM 0 HA3 GLY A 20 9.186 -30.502 9.435 1.00 2.34 H new ATOM 298 N VAL A 21 9.315 -31.202 6.863 1.00 42.10 N ATOM 299 CA VAL A 21 9.055 -31.206 5.428 1.00 14.15 C ATOM 300 C VAL A 21 7.571 -31.007 5.139 1.00 61.31 C ATOM 301 O VAL A 21 7.190 -30.102 4.398 1.00 74.24 O ATOM 302 CB VAL A 21 9.522 -32.521 4.777 1.00 41.12 C ATOM 303 CG1 VAL A 21 9.325 -32.470 3.269 1.00 15.35 C ATOM 304 CG2 VAL A 21 10.977 -32.799 5.123 1.00 41.30 C ATOM 0 H VAL A 21 8.984 -32.032 7.354 1.00 42.10 H new ATOM 0 HA VAL A 21 9.620 -30.378 5.001 1.00 14.15 H new ATOM 0 HB VAL A 21 8.916 -33.337 5.171 1.00 41.12 H new ATOM 0 HG11 VAL A 21 9.661 -33.408 2.826 1.00 15.35 H new ATOM 0 HG12 VAL A 21 8.269 -32.320 3.045 1.00 15.35 H new ATOM 0 HG13 VAL A 21 9.904 -31.645 2.854 1.00 15.35 H new ATOM 0 HG21 VAL A 21 11.290 -33.732 4.655 1.00 41.30 H new ATOM 0 HG22 VAL A 21 11.600 -31.983 4.758 1.00 41.30 H new ATOM 0 HG23 VAL A 21 11.084 -32.882 6.205 1.00 41.30 H new ATOM 314 N GLU A 22 6.739 -31.859 5.729 1.00 21.54 N ATOM 315 CA GLU A 22 5.296 -31.777 5.534 1.00 64.10 C ATOM 316 C GLU A 22 4.714 -30.581 6.281 1.00 14.11 C ATOM 317 O GLU A 22 4.160 -29.665 5.672 1.00 21.14 O ATOM 318 CB GLU A 22 4.621 -33.066 6.007 1.00 71.04 C ATOM 319 CG GLU A 22 4.918 -34.268 5.125 1.00 3.44 C ATOM 320 CD GLU A 22 6.341 -34.769 5.283 1.00 52.32 C ATOM 321 OE1 GLU A 22 6.880 -34.681 6.405 1.00 24.44 O ATOM 322 OE2 GLU A 22 6.914 -35.249 4.282 1.00 1.44 O ATOM 0 H GLU A 22 7.039 -32.614 6.346 1.00 21.54 H new ATOM 0 HA GLU A 22 5.106 -31.646 4.469 1.00 64.10 H new ATOM 0 HB2 GLU A 22 4.945 -33.284 7.025 1.00 71.04 H new ATOM 0 HB3 GLU A 22 3.543 -32.910 6.043 1.00 71.04 H new ATOM 0 HG2 GLU A 22 4.224 -35.073 5.368 1.00 3.44 H new ATOM 0 HG3 GLU A 22 4.744 -34.001 4.083 1.00 3.44 H new ATOM 329 N ARG A 23 4.842 -30.597 7.604 1.00 71.22 N ATOM 330 CA ARG A 23 4.327 -29.516 8.435 1.00 51.32 C ATOM 331 C ARG A 23 4.846 -28.165 7.952 1.00 3.41 C ATOM 332 O ARG A 23 4.169 -27.146 8.085 1.00 40.30 O ATOM 333 CB ARG A 23 4.723 -29.734 9.896 1.00 11.12 C ATOM 334 CG ARG A 23 3.739 -29.138 10.889 1.00 35.24 C ATOM 335 CD ARG A 23 4.321 -29.094 12.293 1.00 23.43 C ATOM 336 NE ARG A 23 4.084 -30.337 13.023 1.00 2.24 N ATOM 337 CZ ARG A 23 4.308 -30.478 14.325 1.00 34.41 C ATOM 338 NH1 ARG A 23 4.771 -29.460 15.036 1.00 13.33 N ATOM 339 NH2 ARG A 23 4.067 -31.641 14.918 1.00 1.23 N ATOM 0 H ARG A 23 5.298 -31.347 8.123 1.00 71.22 H new ATOM 0 HA ARG A 23 3.240 -29.517 8.357 1.00 51.32 H new ATOM 0 HB2 ARG A 23 4.812 -30.804 10.084 1.00 11.12 H new ATOM 0 HB3 ARG A 23 5.707 -29.297 10.066 1.00 11.12 H new ATOM 0 HG2 ARG A 23 3.469 -28.130 10.574 1.00 35.24 H new ATOM 0 HG3 ARG A 23 2.822 -29.727 10.892 1.00 35.24 H new ATOM 0 HD2 ARG A 23 5.393 -28.906 12.235 1.00 23.43 H new ATOM 0 HD3 ARG A 23 3.881 -28.262 12.842 1.00 23.43 H new ATOM 0 HE ARG A 23 3.727 -31.140 12.505 1.00 2.24 H new ATOM 0 HH11 ARG A 23 4.957 -28.565 14.584 1.00 13.33 H new ATOM 0 HH12 ARG A 23 4.942 -29.572 16.035 1.00 13.33 H new ATOM 0 HH21 ARG A 23 3.710 -32.426 14.374 1.00 1.23 H new ATOM 0 HH22 ARG A 23 4.239 -31.749 15.918 1.00 1.23 H new ATOM 353 N GLN A 24 6.052 -28.165 7.393 1.00 71.54 N ATOM 354 CA GLN A 24 6.662 -26.940 6.892 1.00 40.53 C ATOM 355 C GLN A 24 5.882 -26.390 5.702 1.00 13.22 C ATOM 356 O GLN A 24 5.581 -25.198 5.642 1.00 14.45 O ATOM 357 CB GLN A 24 8.115 -27.196 6.489 1.00 43.30 C ATOM 358 CG GLN A 24 8.900 -25.926 6.201 1.00 54.23 C ATOM 359 CD GLN A 24 10.391 -26.101 6.410 1.00 12.54 C ATOM 360 OE1 GLN A 24 11.167 -26.112 5.454 1.00 33.14 O ATOM 361 NE2 GLN A 24 10.800 -26.238 7.666 1.00 3.42 N ATOM 0 H GLN A 24 6.626 -29.000 7.276 1.00 71.54 H new ATOM 0 HA GLN A 24 6.639 -26.200 7.692 1.00 40.53 H new ATOM 0 HB2 GLN A 24 8.613 -27.748 7.287 1.00 43.30 H new ATOM 0 HB3 GLN A 24 8.131 -27.832 5.604 1.00 43.30 H new ATOM 0 HG2 GLN A 24 8.715 -25.615 5.173 1.00 54.23 H new ATOM 0 HG3 GLN A 24 8.538 -25.126 6.846 1.00 54.23 H new ATOM 0 HE21 GLN A 24 10.122 -26.223 8.428 1.00 3.42 H new ATOM 0 HE22 GLN A 24 11.792 -26.358 7.869 1.00 3.42 H new ATOM 370 N ARG A 25 5.558 -27.266 4.757 1.00 33.42 N ATOM 371 CA ARG A 25 4.814 -26.868 3.568 1.00 32.13 C ATOM 372 C ARG A 25 3.455 -26.285 3.947 1.00 45.11 C ATOM 373 O ARG A 25 3.071 -25.219 3.466 1.00 74.13 O ATOM 374 CB ARG A 25 4.625 -28.065 2.634 1.00 15.15 C ATOM 375 CG ARG A 25 4.345 -27.674 1.192 1.00 24.04 C ATOM 376 CD ARG A 25 4.684 -28.804 0.233 1.00 31.53 C ATOM 377 NE ARG A 25 3.673 -29.859 0.251 1.00 2.42 N ATOM 378 CZ ARG A 25 3.759 -30.971 -0.469 1.00 71.25 C ATOM 379 NH1 ARG A 25 4.804 -31.174 -1.260 1.00 55.24 N ATOM 380 NH2 ARG A 25 2.799 -31.884 -0.399 1.00 74.13 N ATOM 0 H ARG A 25 5.799 -28.256 4.792 1.00 33.42 H new ATOM 0 HA ARG A 25 5.388 -26.100 3.051 1.00 32.13 H new ATOM 0 HB2 ARG A 25 5.521 -28.685 2.666 1.00 15.15 H new ATOM 0 HB3 ARG A 25 3.801 -28.676 3.002 1.00 15.15 H new ATOM 0 HG2 ARG A 25 3.294 -27.407 1.084 1.00 24.04 H new ATOM 0 HG3 ARG A 25 4.927 -26.789 0.934 1.00 24.04 H new ATOM 0 HD2 ARG A 25 4.775 -28.407 -0.778 1.00 31.53 H new ATOM 0 HD3 ARG A 25 5.653 -29.226 0.498 1.00 31.53 H new ATOM 0 HE ARG A 25 2.857 -29.734 0.850 1.00 2.42 H new ATOM 0 HH11 ARG A 25 5.544 -30.475 -1.316 1.00 55.24 H new ATOM 0 HH12 ARG A 25 4.867 -32.029 -1.812 1.00 55.24 H new ATOM 0 HH21 ARG A 25 1.994 -31.732 0.208 1.00 74.13 H new ATOM 0 HH22 ARG A 25 2.866 -32.738 -0.953 1.00 74.13 H new ATOM 394 N ARG A 26 2.734 -26.991 4.811 1.00 22.32 N ATOM 395 CA ARG A 26 1.418 -26.545 5.253 1.00 44.22 C ATOM 396 C ARG A 26 1.502 -25.167 5.902 1.00 13.53 C ATOM 397 O ARG A 26 0.607 -24.336 5.739 1.00 62.21 O ATOM 398 CB ARG A 26 0.820 -27.550 6.239 1.00 53.42 C ATOM 399 CG ARG A 26 0.343 -28.836 5.584 1.00 41.33 C ATOM 400 CD ARG A 26 -1.012 -28.653 4.919 1.00 72.13 C ATOM 401 NE ARG A 26 -1.511 -29.898 4.341 1.00 22.44 N ATOM 402 CZ ARG A 26 -2.623 -29.980 3.620 1.00 71.43 C ATOM 403 NH1 ARG A 26 -3.348 -28.895 3.388 1.00 52.12 N ATOM 404 NH2 ARG A 26 -3.012 -31.150 3.128 1.00 44.10 N ATOM 0 H ARG A 26 3.039 -27.875 5.219 1.00 22.32 H new ATOM 0 HA ARG A 26 0.772 -26.477 4.378 1.00 44.22 H new ATOM 0 HB2 ARG A 26 1.567 -27.793 6.995 1.00 53.42 H new ATOM 0 HB3 ARG A 26 -0.018 -27.083 6.757 1.00 53.42 H new ATOM 0 HG2 ARG A 26 1.073 -29.160 4.842 1.00 41.33 H new ATOM 0 HG3 ARG A 26 0.278 -29.625 6.333 1.00 41.33 H new ATOM 0 HD2 ARG A 26 -1.728 -28.281 5.652 1.00 72.13 H new ATOM 0 HD3 ARG A 26 -0.933 -27.897 4.138 1.00 72.13 H new ATOM 0 HE ARG A 26 -0.976 -30.752 4.500 1.00 22.44 H new ATOM 0 HH11 ARG A 26 -3.052 -27.994 3.764 1.00 52.12 H new ATOM 0 HH12 ARG A 26 -4.202 -28.961 2.834 1.00 52.12 H new ATOM 0 HH21 ARG A 26 -2.457 -31.987 3.304 1.00 44.10 H new ATOM 0 HH22 ARG A 26 -3.866 -31.212 2.574 1.00 44.10 H new ATOM 418 N CYS A 27 2.581 -24.930 6.640 1.00 65.02 N ATOM 419 CA CYS A 27 2.782 -23.654 7.315 1.00 3.22 C ATOM 420 C CYS A 27 2.796 -22.504 6.312 1.00 12.22 C ATOM 421 O CYS A 27 2.085 -21.513 6.480 1.00 22.20 O ATOM 422 CB CYS A 27 4.092 -23.672 8.105 1.00 5.51 C ATOM 423 SG CYS A 27 4.433 -22.131 9.015 1.00 11.33 S ATOM 0 H CYS A 27 3.331 -25.606 6.786 1.00 65.02 H new ATOM 0 HA CYS A 27 1.952 -23.501 8.004 1.00 3.22 H new ATOM 0 HB2 CYS A 27 4.066 -24.501 8.812 1.00 5.51 H new ATOM 0 HB3 CYS A 27 4.916 -23.865 7.418 1.00 5.51 H new ATOM 428 N GLN A 28 3.609 -22.644 5.270 1.00 30.33 N ATOM 429 CA GLN A 28 3.715 -21.617 4.241 1.00 61.12 C ATOM 430 C GLN A 28 2.343 -21.278 3.667 1.00 4.52 C ATOM 431 O GLN A 28 2.010 -20.107 3.484 1.00 62.14 O ATOM 432 CB GLN A 28 4.648 -22.082 3.121 1.00 4.44 C ATOM 433 CG GLN A 28 6.119 -21.828 3.411 1.00 21.41 C ATOM 434 CD GLN A 28 6.774 -22.977 4.152 1.00 63.53 C ATOM 435 OE1 GLN A 28 7.042 -22.887 5.350 1.00 1.41 O ATOM 436 NE2 GLN A 28 7.036 -24.068 3.440 1.00 3.24 N ATOM 0 H GLN A 28 4.204 -23.458 5.116 1.00 30.33 H new ATOM 0 HA GLN A 28 4.129 -20.719 4.700 1.00 61.12 H new ATOM 0 HB2 GLN A 28 4.498 -23.149 2.954 1.00 4.44 H new ATOM 0 HB3 GLN A 28 4.375 -21.573 2.197 1.00 4.44 H new ATOM 0 HG2 GLN A 28 6.646 -21.658 2.472 1.00 21.41 H new ATOM 0 HG3 GLN A 28 6.217 -20.917 4.001 1.00 21.41 H new ATOM 0 HE21 GLN A 28 6.797 -24.100 2.449 1.00 3.24 H new ATOM 0 HE22 GLN A 28 7.476 -24.874 3.885 1.00 3.24 H new ATOM 445 N GLN A 29 1.553 -22.309 3.386 1.00 2.42 N ATOM 446 CA GLN A 29 0.218 -22.118 2.832 1.00 31.32 C ATOM 447 C GLN A 29 -0.647 -21.285 3.772 1.00 54.35 C ATOM 448 O GLN A 29 -1.416 -20.430 3.330 1.00 31.30 O ATOM 449 CB GLN A 29 -0.447 -23.471 2.573 1.00 72.11 C ATOM 450 CG GLN A 29 0.049 -24.161 1.312 1.00 33.24 C ATOM 451 CD GLN A 29 -0.459 -23.499 0.047 1.00 70.34 C ATOM 452 OE1 GLN A 29 -0.994 -22.391 0.083 1.00 4.34 O ATOM 453 NE2 GLN A 29 -0.294 -24.177 -1.083 1.00 71.23 N ATOM 0 H GLN A 29 1.814 -23.284 3.533 1.00 2.42 H new ATOM 0 HA GLN A 29 0.316 -21.582 1.888 1.00 31.32 H new ATOM 0 HB2 GLN A 29 -0.270 -24.123 3.428 1.00 72.11 H new ATOM 0 HB3 GLN A 29 -1.525 -23.328 2.499 1.00 72.11 H new ATOM 0 HG2 GLN A 29 1.139 -24.159 1.306 1.00 33.24 H new ATOM 0 HG3 GLN A 29 -0.268 -25.204 1.324 1.00 33.24 H new ATOM 0 HE21 GLN A 29 0.155 -25.093 -1.067 1.00 71.23 H new ATOM 0 HE22 GLN A 29 -0.616 -23.782 -1.966 1.00 71.23 H new ATOM 462 N VAL A 30 -0.518 -21.539 5.070 1.00 45.12 N ATOM 463 CA VAL A 30 -1.287 -20.811 6.072 1.00 30.40 C ATOM 464 C VAL A 30 -1.048 -19.310 5.965 1.00 2.41 C ATOM 465 O VAL A 30 -1.979 -18.536 5.740 1.00 1.21 O ATOM 466 CB VAL A 30 -0.934 -21.276 7.497 1.00 23.33 C ATOM 467 CG1 VAL A 30 -1.794 -20.554 8.523 1.00 23.33 C ATOM 468 CG2 VAL A 30 -1.095 -22.784 7.621 1.00 43.02 C ATOM 0 H VAL A 30 0.112 -22.244 5.453 1.00 45.12 H new ATOM 0 HA VAL A 30 -2.339 -21.023 5.879 1.00 30.40 H new ATOM 0 HB VAL A 30 0.109 -21.028 7.693 1.00 23.33 H new ATOM 0 HG11 VAL A 30 -1.530 -20.896 9.524 1.00 23.33 H new ATOM 0 HG12 VAL A 30 -1.623 -19.480 8.450 1.00 23.33 H new ATOM 0 HG13 VAL A 30 -2.845 -20.768 8.332 1.00 23.33 H new ATOM 0 HG21 VAL A 30 -0.841 -23.095 8.634 1.00 43.02 H new ATOM 0 HG22 VAL A 30 -2.127 -23.059 7.405 1.00 43.02 H new ATOM 0 HG23 VAL A 30 -0.432 -23.280 6.913 1.00 43.02 H new ATOM 478 N CYS A 31 0.207 -18.903 6.128 1.00 52.15 N ATOM 479 CA CYS A 31 0.570 -17.493 6.049 1.00 24.35 C ATOM 480 C CYS A 31 0.274 -16.931 4.662 1.00 21.11 C ATOM 481 O CYS A 31 0.016 -15.738 4.508 1.00 44.13 O ATOM 482 CB CYS A 31 2.053 -17.308 6.381 1.00 74.31 C ATOM 483 SG CYS A 31 2.389 -17.017 8.147 1.00 13.04 S ATOM 0 H CYS A 31 0.989 -19.530 6.316 1.00 52.15 H new ATOM 0 HA CYS A 31 -0.030 -16.948 6.777 1.00 24.35 H new ATOM 0 HB2 CYS A 31 2.600 -18.195 6.059 1.00 74.31 H new ATOM 0 HB3 CYS A 31 2.441 -16.468 5.805 1.00 74.31 H new ATOM 488 N GLU A 32 0.313 -17.800 3.657 1.00 71.12 N ATOM 489 CA GLU A 32 0.049 -17.390 2.283 1.00 40.24 C ATOM 490 C GLU A 32 -1.411 -16.981 2.108 1.00 62.44 C ATOM 491 O GLU A 32 -1.711 -15.948 1.509 1.00 73.43 O ATOM 492 CB GLU A 32 0.393 -18.523 1.314 1.00 52.14 C ATOM 493 CG GLU A 32 1.828 -18.484 0.816 1.00 21.24 C ATOM 494 CD GLU A 32 2.030 -19.299 -0.447 1.00 1.25 C ATOM 495 OE1 GLU A 32 1.217 -20.211 -0.701 1.00 73.22 O ATOM 496 OE2 GLU A 32 3.002 -19.023 -1.180 1.00 64.03 O ATOM 0 H GLU A 32 0.525 -18.792 3.768 1.00 71.12 H new ATOM 0 HA GLU A 32 0.678 -16.528 2.061 1.00 40.24 H new ATOM 0 HB2 GLU A 32 0.215 -19.478 1.807 1.00 52.14 H new ATOM 0 HB3 GLU A 32 -0.281 -18.475 0.459 1.00 52.14 H new ATOM 0 HG2 GLU A 32 2.115 -17.450 0.626 1.00 21.24 H new ATOM 0 HG3 GLU A 32 2.490 -18.860 1.596 1.00 21.24 H new ATOM 503 N LYS A 33 -2.315 -17.800 2.634 1.00 32.10 N ATOM 504 CA LYS A 33 -3.744 -17.526 2.538 1.00 71.11 C ATOM 505 C LYS A 33 -4.091 -16.203 3.213 1.00 41.35 C ATOM 506 O LYS A 33 -4.924 -15.443 2.718 1.00 3.31 O ATOM 507 CB LYS A 33 -4.546 -18.662 3.177 1.00 53.02 C ATOM 508 CG LYS A 33 -6.050 -18.472 3.083 1.00 73.12 C ATOM 509 CD LYS A 33 -6.557 -18.725 1.673 1.00 73.30 C ATOM 510 CE LYS A 33 -6.770 -20.209 1.415 1.00 22.21 C ATOM 511 NZ LYS A 33 -5.528 -20.871 0.926 1.00 13.44 N ATOM 0 H LYS A 33 -2.083 -18.660 3.132 1.00 32.10 H new ATOM 0 HA LYS A 33 -4.004 -17.454 1.482 1.00 71.11 H new ATOM 0 HB2 LYS A 33 -4.276 -19.602 2.695 1.00 53.02 H new ATOM 0 HB3 LYS A 33 -4.264 -18.749 4.226 1.00 53.02 H new ATOM 0 HG2 LYS A 33 -6.547 -19.150 3.777 1.00 73.12 H new ATOM 0 HG3 LYS A 33 -6.309 -17.458 3.387 1.00 73.12 H new ATOM 0 HD2 LYS A 33 -7.494 -18.190 1.521 1.00 73.30 H new ATOM 0 HD3 LYS A 33 -5.843 -18.328 0.952 1.00 73.30 H new ATOM 0 HE2 LYS A 33 -7.102 -20.693 2.333 1.00 22.21 H new ATOM 0 HE3 LYS A 33 -7.565 -20.340 0.680 1.00 22.21 H new ATOM 0 HZ1 LYS A 33 -5.749 -21.451 0.091 1.00 13.44 H new ATOM 0 HZ2 LYS A 33 -4.827 -20.147 0.669 1.00 13.44 H new ATOM 0 HZ3 LYS A 33 -5.140 -21.478 1.676 1.00 13.44 H new ATOM 525 N ARG A 34 -3.446 -15.933 4.343 1.00 60.11 N ATOM 526 CA ARG A 34 -3.686 -14.701 5.085 1.00 75.25 C ATOM 527 C ARG A 34 -3.099 -13.500 4.349 1.00 72.21 C ATOM 528 O ARG A 34 -3.670 -12.409 4.365 1.00 51.13 O ATOM 529 CB ARG A 34 -3.083 -14.799 6.487 1.00 42.12 C ATOM 530 CG ARG A 34 -3.829 -15.752 7.406 1.00 30.00 C ATOM 531 CD ARG A 34 -3.625 -15.389 8.869 1.00 71.43 C ATOM 532 NE ARG A 34 -4.571 -16.081 9.741 1.00 42.41 N ATOM 533 CZ ARG A 34 -5.833 -15.700 9.905 1.00 61.13 C ATOM 534 NH1 ARG A 34 -6.298 -14.640 9.258 1.00 33.05 N ATOM 535 NH2 ARG A 34 -6.632 -16.381 10.716 1.00 54.31 N ATOM 0 H ARG A 34 -2.753 -16.551 4.765 1.00 60.11 H new ATOM 0 HA ARG A 34 -4.764 -14.562 5.170 1.00 75.25 H new ATOM 0 HB2 ARG A 34 -2.046 -15.124 6.405 1.00 42.12 H new ATOM 0 HB3 ARG A 34 -3.071 -13.807 6.938 1.00 42.12 H new ATOM 0 HG2 ARG A 34 -4.893 -15.730 7.169 1.00 30.00 H new ATOM 0 HG3 ARG A 34 -3.485 -16.771 7.232 1.00 30.00 H new ATOM 0 HD2 ARG A 34 -2.607 -15.640 9.166 1.00 71.43 H new ATOM 0 HD3 ARG A 34 -3.737 -14.312 8.994 1.00 71.43 H new ATOM 0 HE ARG A 34 -4.245 -16.901 10.252 1.00 42.41 H new ATOM 0 HH11 ARG A 34 -5.686 -14.115 8.633 1.00 33.05 H new ATOM 0 HH12 ARG A 34 -7.267 -14.349 9.386 1.00 33.05 H new ATOM 0 HH21 ARG A 34 -6.277 -17.198 11.214 1.00 54.31 H new ATOM 0 HH22 ARG A 34 -7.601 -16.088 10.842 1.00 54.31 H new ATOM 549 N LEU A 35 -1.956 -13.708 3.706 1.00 63.54 N ATOM 550 CA LEU A 35 -1.290 -12.643 2.964 1.00 30.10 C ATOM 551 C LEU A 35 -2.165 -12.149 1.817 1.00 73.34 C ATOM 552 O LEU A 35 -2.495 -10.966 1.739 1.00 10.43 O ATOM 553 CB LEU A 35 0.053 -13.135 2.421 1.00 52.10 C ATOM 554 CG LEU A 35 0.698 -12.267 1.340 1.00 71.44 C ATOM 555 CD1 LEU A 35 1.042 -10.893 1.892 1.00 15.05 C ATOM 556 CD2 LEU A 35 1.941 -12.946 0.782 1.00 34.13 C ATOM 0 H LEU A 35 -1.470 -14.605 3.683 1.00 63.54 H new ATOM 0 HA LEU A 35 -1.116 -11.812 3.648 1.00 30.10 H new ATOM 0 HB2 LEU A 35 0.750 -13.220 3.255 1.00 52.10 H new ATOM 0 HB3 LEU A 35 -0.086 -14.138 2.018 1.00 52.10 H new ATOM 0 HG LEU A 35 -0.018 -12.140 0.528 1.00 71.44 H new ATOM 0 HD11 LEU A 35 1.500 -10.290 1.108 1.00 15.05 H new ATOM 0 HD12 LEU A 35 0.133 -10.404 2.242 1.00 15.05 H new ATOM 0 HD13 LEU A 35 1.740 -10.999 2.723 1.00 15.05 H new ATOM 0 HD21 LEU A 35 2.387 -12.314 0.014 1.00 34.13 H new ATOM 0 HD22 LEU A 35 2.661 -13.104 1.585 1.00 34.13 H new ATOM 0 HD23 LEU A 35 1.666 -13.907 0.347 1.00 34.13 H new ATOM 568 N ARG A 36 -2.540 -13.064 0.929 1.00 60.43 N ATOM 569 CA ARG A 36 -3.378 -12.722 -0.214 1.00 71.10 C ATOM 570 C ARG A 36 -4.704 -12.123 0.245 1.00 75.24 C ATOM 571 O ARG A 36 -5.237 -11.213 -0.389 1.00 71.15 O ATOM 572 CB ARG A 36 -3.636 -13.961 -1.074 1.00 1.12 C ATOM 573 CG ARG A 36 -4.276 -15.109 -0.311 1.00 72.20 C ATOM 574 CD ARG A 36 -4.071 -16.436 -1.025 1.00 44.24 C ATOM 575 NE ARG A 36 -2.655 -16.749 -1.201 1.00 70.11 N ATOM 576 CZ ARG A 36 -2.214 -17.804 -1.877 1.00 74.41 C ATOM 577 NH1 ARG A 36 -3.075 -18.643 -2.438 1.00 44.12 N ATOM 578 NH2 ARG A 36 -0.911 -18.022 -1.993 1.00 64.22 N ATOM 0 H ARG A 36 -2.277 -14.048 0.979 1.00 60.43 H new ATOM 0 HA ARG A 36 -2.850 -11.978 -0.811 1.00 71.10 H new ATOM 0 HB2 ARG A 36 -4.281 -13.686 -1.908 1.00 1.12 H new ATOM 0 HB3 ARG A 36 -2.692 -14.300 -1.500 1.00 1.12 H new ATOM 0 HG2 ARG A 36 -3.850 -15.164 0.691 1.00 72.20 H new ATOM 0 HG3 ARG A 36 -5.343 -14.919 -0.193 1.00 72.20 H new ATOM 0 HD2 ARG A 36 -4.550 -17.232 -0.455 1.00 44.24 H new ATOM 0 HD3 ARG A 36 -4.559 -16.403 -1.999 1.00 44.24 H new ATOM 0 HE ARG A 36 -1.967 -16.123 -0.782 1.00 70.11 H new ATOM 0 HH11 ARG A 36 -4.078 -18.479 -2.351 1.00 44.12 H new ATOM 0 HH12 ARG A 36 -2.734 -19.452 -2.957 1.00 44.12 H new ATOM 0 HH21 ARG A 36 -0.246 -17.379 -1.563 1.00 64.22 H new ATOM 0 HH22 ARG A 36 -0.574 -18.833 -2.512 1.00 64.22 H new ATOM 592 N GLU A 37 -5.231 -12.641 1.350 1.00 73.33 N ATOM 593 CA GLU A 37 -6.496 -12.158 1.892 1.00 41.05 C ATOM 594 C GLU A 37 -6.375 -10.705 2.341 1.00 53.41 C ATOM 595 O GLU A 37 -7.291 -9.906 2.146 1.00 14.42 O ATOM 596 CB GLU A 37 -6.940 -13.031 3.067 1.00 61.53 C ATOM 597 CG GLU A 37 -7.670 -14.295 2.644 1.00 34.01 C ATOM 598 CD GLU A 37 -9.119 -14.037 2.278 1.00 41.53 C ATOM 599 OE1 GLU A 37 -9.366 -13.481 1.187 1.00 23.01 O ATOM 600 OE2 GLU A 37 -10.006 -14.390 3.083 1.00 61.54 O ATOM 0 H GLU A 37 -4.802 -13.395 1.887 1.00 73.33 H new ATOM 0 HA GLU A 37 -7.246 -12.216 1.103 1.00 41.05 H new ATOM 0 HB2 GLU A 37 -6.065 -13.307 3.655 1.00 61.53 H new ATOM 0 HB3 GLU A 37 -7.590 -12.446 3.718 1.00 61.53 H new ATOM 0 HG2 GLU A 37 -7.157 -14.738 1.790 1.00 34.01 H new ATOM 0 HG3 GLU A 37 -7.628 -15.023 3.454 1.00 34.01 H new ATOM 607 N ARG A 38 -5.239 -10.370 2.944 1.00 60.24 N ATOM 608 CA ARG A 38 -4.999 -9.014 3.423 1.00 65.44 C ATOM 609 C ARG A 38 -4.720 -8.068 2.259 1.00 63.04 C ATOM 610 O ARG A 38 -4.976 -6.868 2.348 1.00 45.32 O ATOM 611 CB ARG A 38 -3.822 -8.997 4.401 1.00 73.43 C ATOM 612 CG ARG A 38 -3.592 -7.644 5.052 1.00 5.41 C ATOM 613 CD ARG A 38 -2.601 -7.740 6.202 1.00 70.31 C ATOM 614 NE ARG A 38 -2.212 -6.424 6.701 1.00 21.23 N ATOM 615 CZ ARG A 38 -1.172 -6.220 7.502 1.00 30.13 C ATOM 616 NH1 ARG A 38 -0.421 -7.241 7.892 1.00 0.22 N ATOM 617 NH2 ARG A 38 -0.881 -4.993 7.914 1.00 14.25 N ATOM 0 H ARG A 38 -4.470 -11.019 3.112 1.00 60.24 H new ATOM 0 HA ARG A 38 -5.897 -8.673 3.939 1.00 65.44 H new ATOM 0 HB2 ARG A 38 -3.996 -9.740 5.179 1.00 73.43 H new ATOM 0 HB3 ARG A 38 -2.917 -9.295 3.872 1.00 73.43 H new ATOM 0 HG2 ARG A 38 -3.220 -6.940 4.308 1.00 5.41 H new ATOM 0 HG3 ARG A 38 -4.540 -7.250 5.419 1.00 5.41 H new ATOM 0 HD2 ARG A 38 -3.042 -8.319 7.013 1.00 70.31 H new ATOM 0 HD3 ARG A 38 -1.713 -8.279 5.871 1.00 70.31 H new ATOM 0 HE ARG A 38 -2.769 -5.617 6.419 1.00 21.23 H new ATOM 0 HH11 ARG A 38 -0.641 -8.186 7.577 1.00 0.22 H new ATOM 0 HH12 ARG A 38 0.377 -7.082 8.507 1.00 0.22 H new ATOM 0 HH21 ARG A 38 -1.456 -4.205 7.616 1.00 14.25 H new ATOM 0 HH22 ARG A 38 -0.082 -4.838 8.529 1.00 14.25 H new ATOM 631 N GLU A 39 -4.193 -8.618 1.169 1.00 55.34 N ATOM 632 CA GLU A 39 -3.879 -7.822 -0.012 1.00 1.41 C ATOM 633 C GLU A 39 -5.144 -7.493 -0.800 1.00 30.24 C ATOM 634 O GLU A 39 -5.222 -6.464 -1.469 1.00 61.13 O ATOM 635 CB GLU A 39 -2.886 -8.566 -0.907 1.00 75.42 C ATOM 636 CG GLU A 39 -1.456 -8.522 -0.398 1.00 24.31 C ATOM 637 CD GLU A 39 -0.764 -7.210 -0.713 1.00 15.11 C ATOM 638 OE1 GLU A 39 -1.274 -6.462 -1.573 1.00 13.55 O ATOM 639 OE2 GLU A 39 0.287 -6.931 -0.099 1.00 32.43 O ATOM 0 H GLU A 39 -3.975 -9.610 1.080 1.00 55.34 H new ATOM 0 HA GLU A 39 -3.427 -6.888 0.322 1.00 1.41 H new ATOM 0 HB2 GLU A 39 -3.199 -9.606 -0.996 1.00 75.42 H new ATOM 0 HB3 GLU A 39 -2.920 -8.136 -1.908 1.00 75.42 H new ATOM 0 HG2 GLU A 39 -1.453 -8.680 0.680 1.00 24.31 H new ATOM 0 HG3 GLU A 39 -0.891 -9.342 -0.842 1.00 24.31 H new ATOM 646 N GLY A 40 -6.134 -8.377 -0.714 1.00 63.11 N ATOM 647 CA GLY A 40 -7.382 -8.164 -1.424 1.00 24.54 C ATOM 648 C GLY A 40 -8.281 -7.162 -0.728 1.00 5.31 C ATOM 649 O GLY A 40 -8.465 -7.222 0.488 1.00 61.12 O ATOM 0 H GLY A 40 -6.094 -9.236 -0.166 1.00 63.11 H new ATOM 0 HA2 GLY A 40 -7.167 -7.814 -2.434 1.00 24.54 H new ATOM 0 HA3 GLY A 40 -7.908 -9.114 -1.521 1.00 24.54 H new ATOM 653 N ARG A 41 -8.840 -6.236 -1.500 1.00 12.23 N ATOM 654 CA ARG A 41 -9.722 -5.214 -0.949 1.00 53.35 C ATOM 655 C ARG A 41 -11.174 -5.684 -0.963 1.00 1.30 C ATOM 656 O ARG A 41 -11.984 -5.253 -0.142 1.00 41.42 O ATOM 657 CB ARG A 41 -9.589 -3.913 -1.744 1.00 23.12 C ATOM 658 CG ARG A 41 -10.208 -3.980 -3.130 1.00 64.04 C ATOM 659 CD ARG A 41 -9.765 -2.810 -3.995 1.00 61.01 C ATOM 660 NE ARG A 41 -10.052 -1.524 -3.365 1.00 30.31 N ATOM 661 CZ ARG A 41 -9.736 -0.353 -3.907 1.00 75.30 C ATOM 662 NH1 ARG A 41 -9.127 -0.307 -5.084 1.00 12.53 N ATOM 663 NH2 ARG A 41 -10.031 0.774 -3.272 1.00 41.01 N ATOM 0 H ARG A 41 -8.698 -6.172 -2.508 1.00 12.23 H new ATOM 0 HA ARG A 41 -9.426 -5.033 0.084 1.00 53.35 H new ATOM 0 HB2 ARG A 41 -10.060 -3.105 -1.184 1.00 23.12 H new ATOM 0 HB3 ARG A 41 -8.533 -3.662 -1.839 1.00 23.12 H new ATOM 0 HG2 ARG A 41 -9.926 -4.917 -3.611 1.00 64.04 H new ATOM 0 HG3 ARG A 41 -11.295 -3.980 -3.045 1.00 64.04 H new ATOM 0 HD2 ARG A 41 -8.695 -2.888 -4.190 1.00 61.01 H new ATOM 0 HD3 ARG A 41 -10.269 -2.861 -4.960 1.00 61.01 H new ATOM 0 HE ARG A 41 -10.521 -1.525 -2.459 1.00 30.31 H new ATOM 0 HH11 ARG A 41 -8.900 -1.172 -5.575 1.00 12.53 H new ATOM 0 HH12 ARG A 41 -8.885 0.593 -5.498 1.00 12.53 H new ATOM 0 HH21 ARG A 41 -10.501 0.742 -2.367 1.00 41.01 H new ATOM 0 HH22 ARG A 41 -9.788 1.673 -3.689 1.00 41.01 H new ATOM 677 N ARG A 42 -11.495 -6.569 -1.900 1.00 71.25 N ATOM 678 CA ARG A 42 -12.849 -7.096 -2.022 1.00 20.20 C ATOM 679 C ARG A 42 -13.145 -8.096 -0.908 1.00 71.10 C ATOM 680 O ARG A 42 -13.038 -9.306 -1.103 1.00 61.33 O ATOM 681 CB ARG A 42 -13.039 -7.764 -3.385 1.00 63.11 C ATOM 682 CG ARG A 42 -13.256 -6.778 -4.521 1.00 70.24 C ATOM 683 CD ARG A 42 -14.094 -7.387 -5.634 1.00 74.05 C ATOM 684 NE ARG A 42 -15.523 -7.333 -5.336 1.00 21.22 N ATOM 685 CZ ARG A 42 -16.469 -7.671 -6.205 1.00 63.50 C ATOM 686 NH1 ARG A 42 -16.139 -8.086 -7.420 1.00 70.15 N ATOM 687 NH2 ARG A 42 -17.747 -7.596 -5.859 1.00 14.31 N ATOM 0 H ARG A 42 -10.836 -6.937 -2.586 1.00 71.25 H new ATOM 0 HA ARG A 42 -13.546 -6.262 -1.934 1.00 20.20 H new ATOM 0 HB2 ARG A 42 -12.163 -8.374 -3.607 1.00 63.11 H new ATOM 0 HB3 ARG A 42 -13.893 -8.440 -3.333 1.00 63.11 H new ATOM 0 HG2 ARG A 42 -13.750 -5.884 -4.139 1.00 70.24 H new ATOM 0 HG3 ARG A 42 -12.292 -6.463 -4.920 1.00 70.24 H new ATOM 0 HD2 ARG A 42 -13.898 -6.858 -6.566 1.00 74.05 H new ATOM 0 HD3 ARG A 42 -13.795 -8.424 -5.787 1.00 74.05 H new ATOM 0 HE ARG A 42 -15.810 -7.018 -4.409 1.00 21.22 H new ATOM 0 HH11 ARG A 42 -15.157 -8.146 -7.689 1.00 70.15 H new ATOM 0 HH12 ARG A 42 -16.867 -8.345 -8.086 1.00 70.15 H new ATOM 0 HH21 ARG A 42 -18.005 -7.278 -4.925 1.00 14.31 H new ATOM 0 HH22 ARG A 42 -18.472 -7.856 -6.527 1.00 14.31 H new ATOM 701 N GLU A 43 -13.517 -7.581 0.259 1.00 13.35 N ATOM 702 CA GLU A 43 -13.827 -8.429 1.404 1.00 33.02 C ATOM 703 C GLU A 43 -14.908 -9.446 1.051 1.00 74.33 C ATOM 704 O GLU A 43 -15.522 -9.370 -0.013 1.00 41.12 O ATOM 705 CB GLU A 43 -14.282 -7.577 2.591 1.00 52.54 C ATOM 706 CG GLU A 43 -14.593 -8.386 3.838 1.00 21.23 C ATOM 707 CD GLU A 43 -13.352 -8.709 4.648 1.00 72.30 C ATOM 708 OE1 GLU A 43 -12.428 -7.870 4.679 1.00 61.43 O ATOM 709 OE2 GLU A 43 -13.306 -9.802 5.251 1.00 13.03 O ATOM 0 H GLU A 43 -13.611 -6.581 0.437 1.00 13.35 H new ATOM 0 HA GLU A 43 -12.920 -8.968 1.679 1.00 33.02 H new ATOM 0 HB2 GLU A 43 -13.504 -6.850 2.825 1.00 52.54 H new ATOM 0 HB3 GLU A 43 -15.169 -7.013 2.303 1.00 52.54 H new ATOM 0 HG2 GLU A 43 -15.295 -7.831 4.461 1.00 21.23 H new ATOM 0 HG3 GLU A 43 -15.087 -9.314 3.551 1.00 21.23 H new TER 716 GLU A 43