USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 485 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 25 MET CE :methyl -177:sc= -0.0244 (180deg=-0.0868) USER MOD Single : A 26 LYS NZ :NH3+ 136:sc= 0.707 (180deg=-2.16!) USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0138) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 35:sc= 0.0452 USER MOD Single : A 39 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.939) USER MOD Single : A 42 THR OG1 : rot -98:sc= 0.511 USER MOD Single : A 44 SER OG : rot 33:sc= 0.279 USER MOD Single : A 45 THR OG1 : rot 83:sc= 0.614 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl -160:sc= -0.358 (180deg=-1.33) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -137:sc= 0.477 (180deg=-0.043) USER MOD Single : A 65 LYS NZ :NH3+ 157:sc= 0.296 (180deg=-0.373) USER MOD Single : A 73 THR OG1 : rot -125:sc= 0.297 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 151:sc= 1.54 (180deg=0.223) USER MOD Single : A 90 LYS NZ :NH3+ -168:sc= -0.0646 (180deg=-0.291) USER MOD Single : A 91 LYS NZ :NH3+ 152:sc= 1.01 (180deg=0.499) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.150 2.851 8.070 1.00 55.12 N ATOM 2 CA ALA A 22 -0.238 2.618 6.669 1.00 42.23 C ATOM 3 C ALA A 22 -1.607 1.912 6.610 1.00 33.10 C ATOM 4 O ALA A 22 -2.022 1.279 7.588 1.00 42.54 O ATOM 5 CB ALA A 22 0.849 1.818 5.937 1.00 61.20 C ATOM 0 HA ALA A 22 -0.335 3.577 6.159 1.00 42.23 H new ATOM 0 HB1 ALA A 22 0.546 1.655 4.903 1.00 61.20 H new ATOM 0 HB2 ALA A 22 1.786 2.374 5.957 1.00 61.20 H new ATOM 0 HB3 ALA A 22 0.988 0.856 6.431 1.00 61.20 H new ATOM 13 N GLU A 23 -2.307 2.023 5.464 1.00 21.51 N ATOM 14 CA GLU A 23 -3.658 1.434 5.270 1.00 62.33 C ATOM 15 C GLU A 23 -3.705 0.596 3.981 1.00 21.33 C ATOM 16 O GLU A 23 -3.143 0.997 2.971 1.00 73.35 O ATOM 17 CB GLU A 23 -4.730 2.563 5.225 1.00 11.52 C ATOM 18 CG GLU A 23 -4.573 3.570 4.062 1.00 1.23 C ATOM 19 CD GLU A 23 -5.578 4.731 4.115 1.00 1.02 C ATOM 20 OE1 GLU A 23 -6.764 4.527 3.774 1.00 61.05 O ATOM 21 OE2 GLU A 23 -5.186 5.854 4.509 1.00 21.23 O ATOM 0 H GLU A 23 -1.958 2.521 4.645 1.00 21.51 H new ATOM 0 HA GLU A 23 -3.875 0.776 6.111 1.00 62.33 H new ATOM 0 HB2 GLU A 23 -5.716 2.104 5.157 1.00 11.52 H new ATOM 0 HB3 GLU A 23 -4.698 3.111 6.167 1.00 11.52 H new ATOM 0 HG2 GLU A 23 -3.561 3.975 4.077 1.00 1.23 H new ATOM 0 HG3 GLU A 23 -4.691 3.041 3.116 1.00 1.23 H new ATOM 28 N ILE A 24 -4.363 -0.573 4.027 1.00 4.33 N ATOM 29 CA ILE A 24 -4.582 -1.410 2.831 1.00 30.21 C ATOM 30 C ILE A 24 -5.803 -0.883 2.065 1.00 4.54 C ATOM 31 O ILE A 24 -6.922 -0.897 2.591 1.00 25.21 O ATOM 32 CB ILE A 24 -4.799 -2.933 3.198 1.00 73.53 C ATOM 33 CG1 ILE A 24 -3.506 -3.542 3.806 1.00 13.51 C ATOM 34 CG2 ILE A 24 -5.281 -3.776 1.982 1.00 61.21 C ATOM 35 CD1 ILE A 24 -2.321 -3.651 2.852 1.00 63.44 C ATOM 0 H ILE A 24 -4.756 -0.964 4.883 1.00 4.33 H new ATOM 0 HA ILE A 24 -3.687 -1.350 2.211 1.00 30.21 H new ATOM 0 HB ILE A 24 -5.592 -2.968 3.945 1.00 73.53 H new ATOM 0 HG12 ILE A 24 -3.207 -2.936 4.661 1.00 13.51 H new ATOM 0 HG13 ILE A 24 -3.737 -4.537 4.186 1.00 13.51 H new ATOM 0 HG21 ILE A 24 -5.414 -4.813 2.288 1.00 61.21 H new ATOM 0 HG22 ILE A 24 -6.229 -3.380 1.618 1.00 61.21 H new ATOM 0 HG23 ILE A 24 -4.537 -3.725 1.187 1.00 61.21 H new ATOM 0 HD11 ILE A 24 -1.471 -4.088 3.376 1.00 63.44 H new ATOM 0 HD12 ILE A 24 -2.591 -4.284 2.007 1.00 63.44 H new ATOM 0 HD13 ILE A 24 -2.053 -2.658 2.490 1.00 63.44 H new ATOM 47 N MET A 25 -5.578 -0.384 0.842 1.00 42.25 N ATOM 48 CA MET A 25 -6.651 -0.063 -0.119 1.00 12.23 C ATOM 49 C MET A 25 -6.308 -0.720 -1.455 1.00 22.44 C ATOM 50 O MET A 25 -5.135 -0.860 -1.784 1.00 33.33 O ATOM 51 CB MET A 25 -6.828 1.472 -0.325 1.00 73.44 C ATOM 52 CG MET A 25 -7.306 2.250 0.912 1.00 15.43 C ATOM 53 SD MET A 25 -7.923 3.904 0.504 1.00 64.43 S ATOM 54 CE MET A 25 -6.510 4.647 -0.312 1.00 2.15 C ATOM 0 H MET A 25 -4.642 -0.189 0.486 1.00 42.25 H new ATOM 0 HA MET A 25 -7.592 -0.442 0.280 1.00 12.23 H new ATOM 0 HB2 MET A 25 -5.876 1.890 -0.651 1.00 73.44 H new ATOM 0 HB3 MET A 25 -7.541 1.634 -1.133 1.00 73.44 H new ATOM 0 HG2 MET A 25 -8.095 1.685 1.409 1.00 15.43 H new ATOM 0 HG3 MET A 25 -6.483 2.339 1.621 1.00 15.43 H new ATOM 0 HE1 MET A 25 -6.739 5.682 -0.565 1.00 2.15 H new ATOM 0 HE2 MET A 25 -5.648 4.618 0.355 1.00 2.15 H new ATOM 0 HE3 MET A 25 -6.283 4.093 -1.223 1.00 2.15 H new ATOM 64 N LYS A 26 -7.332 -1.136 -2.207 1.00 2.22 N ATOM 65 CA LYS A 26 -7.158 -1.646 -3.578 1.00 23.11 C ATOM 66 C LYS A 26 -7.061 -0.459 -4.551 1.00 43.13 C ATOM 67 O LYS A 26 -7.456 0.656 -4.203 1.00 3.42 O ATOM 68 CB LYS A 26 -8.342 -2.570 -3.951 1.00 31.03 C ATOM 69 CG LYS A 26 -8.513 -3.778 -3.010 1.00 40.33 C ATOM 70 CD LYS A 26 -9.755 -4.653 -3.331 1.00 72.14 C ATOM 71 CE LYS A 26 -11.121 -3.967 -3.062 1.00 2.03 C ATOM 72 NZ LYS A 26 -11.523 -3.017 -4.125 1.00 33.22 N ATOM 0 H LYS A 26 -8.301 -1.130 -1.888 1.00 2.22 H new ATOM 0 HA LYS A 26 -6.239 -2.229 -3.642 1.00 23.11 H new ATOM 0 HB2 LYS A 26 -9.262 -1.985 -3.946 1.00 31.03 H new ATOM 0 HB3 LYS A 26 -8.200 -2.932 -4.969 1.00 31.03 H new ATOM 0 HG2 LYS A 26 -7.619 -4.399 -3.065 1.00 40.33 H new ATOM 0 HG3 LYS A 26 -8.589 -3.419 -1.984 1.00 40.33 H new ATOM 0 HD2 LYS A 26 -9.713 -4.948 -4.379 1.00 72.14 H new ATOM 0 HD3 LYS A 26 -9.701 -5.567 -2.740 1.00 72.14 H new ATOM 0 HE2 LYS A 26 -11.890 -4.733 -2.960 1.00 2.03 H new ATOM 0 HE3 LYS A 26 -11.072 -3.437 -2.111 1.00 2.03 H new ATOM 0 HZ1 LYS A 26 -12.529 -3.155 -4.351 1.00 33.22 H new ATOM 0 HZ2 LYS A 26 -11.373 -2.042 -3.795 1.00 33.22 H new ATOM 0 HZ3 LYS A 26 -10.950 -3.186 -4.976 1.00 33.22 H new ATOM 86 N LYS A 27 -6.557 -0.717 -5.768 1.00 50.31 N ATOM 87 CA LYS A 27 -6.330 0.329 -6.790 1.00 0.14 C ATOM 88 C LYS A 27 -7.651 1.066 -7.133 1.00 53.23 C ATOM 89 O LYS A 27 -7.643 2.274 -7.359 1.00 10.43 O ATOM 90 CB LYS A 27 -5.677 -0.296 -8.078 1.00 32.45 C ATOM 91 CG LYS A 27 -4.575 0.566 -8.770 1.00 12.33 C ATOM 92 CD LYS A 27 -5.021 2.017 -9.089 1.00 44.24 C ATOM 93 CE LYS A 27 -3.971 2.825 -9.866 1.00 33.32 C ATOM 94 NZ LYS A 27 -3.801 2.323 -11.252 1.00 23.23 N ATOM 0 H LYS A 27 -6.294 -1.653 -6.075 1.00 50.31 H new ATOM 0 HA LYS A 27 -5.639 1.066 -6.381 1.00 0.14 H new ATOM 0 HB2 LYS A 27 -5.243 -1.259 -7.811 1.00 32.45 H new ATOM 0 HB3 LYS A 27 -6.466 -0.492 -8.803 1.00 32.45 H new ATOM 0 HG2 LYS A 27 -3.696 0.600 -8.126 1.00 12.33 H new ATOM 0 HG3 LYS A 27 -4.273 0.077 -9.696 1.00 12.33 H new ATOM 0 HD2 LYS A 27 -5.944 1.986 -9.667 1.00 44.24 H new ATOM 0 HD3 LYS A 27 -5.247 2.533 -8.156 1.00 44.24 H new ATOM 0 HE2 LYS A 27 -4.267 3.874 -9.893 1.00 33.32 H new ATOM 0 HE3 LYS A 27 -3.016 2.777 -9.343 1.00 33.32 H new ATOM 0 HZ1 LYS A 27 -3.148 2.945 -11.769 1.00 23.23 H new ATOM 0 HZ2 LYS A 27 -3.413 1.358 -11.227 1.00 23.23 H new ATOM 0 HZ3 LYS A 27 -4.723 2.313 -11.733 1.00 23.23 H new ATOM 108 N THR A 28 -8.770 0.326 -7.138 1.00 52.43 N ATOM 109 CA THR A 28 -10.106 0.885 -7.442 1.00 22.22 C ATOM 110 C THR A 28 -10.514 1.991 -6.432 1.00 33.12 C ATOM 111 O THR A 28 -11.027 3.055 -6.820 1.00 14.15 O ATOM 112 CB THR A 28 -11.174 -0.254 -7.449 1.00 32.44 C ATOM 113 OG1 THR A 28 -10.719 -1.334 -8.287 1.00 45.14 O ATOM 114 CG2 THR A 28 -12.549 0.231 -7.951 1.00 10.44 C ATOM 0 H THR A 28 -8.780 -0.673 -6.933 1.00 52.43 H new ATOM 0 HA THR A 28 -10.055 1.343 -8.430 1.00 22.22 H new ATOM 0 HB THR A 28 -11.297 -0.590 -6.419 1.00 32.44 H new ATOM 0 HG1 THR A 28 -11.388 -2.050 -8.290 1.00 45.14 H new ATOM 0 HG21 THR A 28 -13.255 -0.599 -7.936 1.00 10.44 H new ATOM 0 HG22 THR A 28 -12.913 1.028 -7.303 1.00 10.44 H new ATOM 0 HG23 THR A 28 -12.453 0.607 -8.969 1.00 10.44 H new ATOM 122 N ASP A 29 -10.236 1.732 -5.151 1.00 14.52 N ATOM 123 CA ASP A 29 -10.576 2.644 -4.039 1.00 73.42 C ATOM 124 C ASP A 29 -9.577 3.803 -3.982 1.00 42.50 C ATOM 125 O ASP A 29 -9.939 4.958 -3.745 1.00 15.22 O ATOM 126 CB ASP A 29 -10.560 1.868 -2.700 1.00 60.31 C ATOM 127 CG ASP A 29 -11.400 0.588 -2.762 1.00 62.44 C ATOM 128 OD1 ASP A 29 -10.862 -0.450 -3.202 1.00 3.23 O ATOM 129 OD2 ASP A 29 -12.599 0.620 -2.416 1.00 74.33 O ATOM 0 H ASP A 29 -9.766 0.879 -4.847 1.00 14.52 H new ATOM 0 HA ASP A 29 -11.574 3.048 -4.207 1.00 73.42 H new ATOM 0 HB2 ASP A 29 -9.532 1.614 -2.442 1.00 60.31 H new ATOM 0 HB3 ASP A 29 -10.939 2.511 -1.905 1.00 60.31 H new ATOM 134 N PHE A 30 -8.312 3.453 -4.223 1.00 30.53 N ATOM 135 CA PHE A 30 -7.200 4.394 -4.225 1.00 3.33 C ATOM 136 C PHE A 30 -7.336 5.425 -5.361 1.00 22.01 C ATOM 137 O PHE A 30 -6.995 6.588 -5.171 1.00 5.20 O ATOM 138 CB PHE A 30 -5.862 3.627 -4.355 1.00 73.25 C ATOM 139 CG PHE A 30 -4.659 4.547 -4.533 1.00 13.30 C ATOM 140 CD1 PHE A 30 -4.219 5.343 -3.479 1.00 51.52 C ATOM 141 CD2 PHE A 30 -4.010 4.661 -5.767 1.00 71.14 C ATOM 142 CE1 PHE A 30 -3.162 6.199 -3.643 1.00 31.40 C ATOM 143 CE2 PHE A 30 -2.944 5.522 -5.923 1.00 15.14 C ATOM 144 CZ PHE A 30 -2.532 6.299 -4.862 1.00 15.22 C ATOM 0 H PHE A 30 -8.032 2.493 -4.425 1.00 30.53 H new ATOM 0 HA PHE A 30 -7.215 4.938 -3.280 1.00 3.33 H new ATOM 0 HB2 PHE A 30 -5.714 3.014 -3.466 1.00 73.25 H new ATOM 0 HB3 PHE A 30 -5.921 2.947 -5.205 1.00 73.25 H new ATOM 0 HD1 PHE A 30 -4.716 5.285 -2.522 1.00 51.52 H new ATOM 0 HD2 PHE A 30 -4.347 4.069 -6.605 1.00 71.14 H new ATOM 0 HE1 PHE A 30 -2.822 6.798 -2.811 1.00 31.40 H new ATOM 0 HE2 PHE A 30 -2.434 5.587 -6.873 1.00 15.14 H new ATOM 0 HZ PHE A 30 -1.711 6.989 -4.988 1.00 15.22 H new ATOM 154 N ASP A 31 -7.849 4.969 -6.520 1.00 52.33 N ATOM 155 CA ASP A 31 -7.953 5.786 -7.754 1.00 14.42 C ATOM 156 C ASP A 31 -8.668 7.122 -7.477 1.00 74.24 C ATOM 157 O ASP A 31 -8.198 8.197 -7.874 1.00 70.20 O ATOM 158 CB ASP A 31 -8.727 4.993 -8.835 1.00 32.51 C ATOM 159 CG ASP A 31 -8.669 5.625 -10.241 1.00 15.03 C ATOM 160 OD1 ASP A 31 -9.464 6.534 -10.539 1.00 33.41 O ATOM 161 OD2 ASP A 31 -7.827 5.202 -11.059 1.00 65.43 O ATOM 0 H ASP A 31 -8.206 4.020 -6.632 1.00 52.33 H new ATOM 0 HA ASP A 31 -6.946 6.006 -8.107 1.00 14.42 H new ATOM 0 HB2 ASP A 31 -8.325 3.981 -8.886 1.00 32.51 H new ATOM 0 HB3 ASP A 31 -9.770 4.906 -8.530 1.00 32.51 H new ATOM 166 N LYS A 32 -9.761 7.019 -6.702 1.00 41.33 N ATOM 167 CA LYS A 32 -10.618 8.165 -6.318 1.00 10.14 C ATOM 168 C LYS A 32 -9.820 9.282 -5.602 1.00 24.14 C ATOM 169 O LYS A 32 -10.174 10.461 -5.683 1.00 0.05 O ATOM 170 CB LYS A 32 -11.749 7.670 -5.383 1.00 63.11 C ATOM 171 CG LYS A 32 -12.559 6.471 -5.928 1.00 1.41 C ATOM 172 CD LYS A 32 -13.650 5.981 -4.949 1.00 73.14 C ATOM 173 CE LYS A 32 -13.069 5.539 -3.591 1.00 34.32 C ATOM 174 NZ LYS A 32 -14.101 5.026 -2.665 1.00 14.31 N ATOM 0 H LYS A 32 -10.082 6.130 -6.318 1.00 41.33 H new ATOM 0 HA LYS A 32 -11.031 8.587 -7.234 1.00 10.14 H new ATOM 0 HB2 LYS A 32 -11.313 7.391 -4.424 1.00 63.11 H new ATOM 0 HB3 LYS A 32 -12.433 8.497 -5.193 1.00 63.11 H new ATOM 0 HG2 LYS A 32 -13.026 6.755 -6.871 1.00 1.41 H new ATOM 0 HG3 LYS A 32 -11.878 5.648 -6.145 1.00 1.41 H new ATOM 0 HD2 LYS A 32 -14.374 6.779 -4.788 1.00 73.14 H new ATOM 0 HD3 LYS A 32 -14.189 5.147 -5.399 1.00 73.14 H new ATOM 0 HE2 LYS A 32 -12.319 4.765 -3.756 1.00 34.32 H new ATOM 0 HE3 LYS A 32 -12.559 6.383 -3.127 1.00 34.32 H new ATOM 0 HZ1 LYS A 32 -13.654 4.744 -1.769 1.00 14.31 H new ATOM 0 HZ2 LYS A 32 -14.804 5.770 -2.482 1.00 14.31 H new ATOM 0 HZ3 LYS A 32 -14.572 4.203 -3.092 1.00 14.31 H new ATOM 188 N VAL A 33 -8.750 8.883 -4.889 1.00 42.21 N ATOM 189 CA VAL A 33 -7.919 9.795 -4.080 1.00 55.10 C ATOM 190 C VAL A 33 -6.447 9.734 -4.532 1.00 64.23 C ATOM 191 O VAL A 33 -5.560 10.195 -3.812 1.00 22.13 O ATOM 192 CB VAL A 33 -8.055 9.431 -2.549 1.00 51.41 C ATOM 193 CG1 VAL A 33 -9.509 9.644 -2.042 1.00 11.03 C ATOM 194 CG2 VAL A 33 -7.601 7.972 -2.274 1.00 11.13 C ATOM 0 H VAL A 33 -8.436 7.913 -4.858 1.00 42.21 H new ATOM 0 HA VAL A 33 -8.271 10.816 -4.227 1.00 55.10 H new ATOM 0 HB VAL A 33 -7.399 10.106 -2.000 1.00 51.41 H new ATOM 0 HG11 VAL A 33 -9.567 9.384 -0.985 1.00 11.03 H new ATOM 0 HG12 VAL A 33 -9.791 10.688 -2.175 1.00 11.03 H new ATOM 0 HG13 VAL A 33 -10.189 9.009 -2.610 1.00 11.03 H new ATOM 0 HG21 VAL A 33 -7.707 7.752 -1.212 1.00 11.13 H new ATOM 0 HG22 VAL A 33 -8.219 7.284 -2.850 1.00 11.13 H new ATOM 0 HG23 VAL A 33 -6.558 7.854 -2.567 1.00 11.13 H new ATOM 204 N ALA A 34 -6.206 9.196 -5.753 1.00 14.43 N ATOM 205 CA ALA A 34 -4.836 8.957 -6.269 1.00 54.22 C ATOM 206 C ALA A 34 -3.990 10.241 -6.316 1.00 22.25 C ATOM 207 O ALA A 34 -2.796 10.237 -5.971 1.00 34.41 O ATOM 208 CB ALA A 34 -4.900 8.298 -7.654 1.00 63.34 C ATOM 0 H ALA A 34 -6.945 8.919 -6.400 1.00 14.43 H new ATOM 0 HA ALA A 34 -4.341 8.281 -5.572 1.00 54.22 H new ATOM 0 HB1 ALA A 34 -3.889 8.127 -8.023 1.00 63.34 H new ATOM 0 HB2 ALA A 34 -5.425 7.346 -7.580 1.00 63.34 H new ATOM 0 HB3 ALA A 34 -5.432 8.953 -8.344 1.00 63.34 H new ATOM 214 N SER A 35 -4.644 11.346 -6.694 1.00 31.11 N ATOM 215 CA SER A 35 -3.999 12.666 -6.830 1.00 22.24 C ATOM 216 C SER A 35 -3.554 13.265 -5.479 1.00 24.15 C ATOM 217 O SER A 35 -2.860 14.284 -5.467 1.00 62.14 O ATOM 218 CB SER A 35 -4.961 13.627 -7.551 1.00 1.50 C ATOM 219 OG SER A 35 -5.361 13.084 -8.799 1.00 61.01 O ATOM 0 H SER A 35 -5.640 11.354 -6.916 1.00 31.11 H new ATOM 0 HA SER A 35 -3.090 12.528 -7.416 1.00 22.24 H new ATOM 0 HB2 SER A 35 -5.837 13.809 -6.929 1.00 1.50 H new ATOM 0 HB3 SER A 35 -4.475 14.590 -7.706 1.00 1.50 H new ATOM 0 HG SER A 35 -5.974 13.705 -9.245 1.00 61.01 H new ATOM 225 N GLU A 36 -3.945 12.635 -4.358 1.00 43.52 N ATOM 226 CA GLU A 36 -3.535 13.058 -3.008 1.00 4.14 C ATOM 227 C GLU A 36 -2.361 12.223 -2.490 1.00 4.10 C ATOM 228 O GLU A 36 -1.957 12.400 -1.335 1.00 1.52 O ATOM 229 CB GLU A 36 -4.739 12.943 -2.035 1.00 42.13 C ATOM 230 CG GLU A 36 -5.897 13.901 -2.346 1.00 31.23 C ATOM 231 CD GLU A 36 -5.454 15.373 -2.350 1.00 14.34 C ATOM 232 OE1 GLU A 36 -5.260 15.950 -1.252 1.00 11.15 O ATOM 233 OE2 GLU A 36 -5.261 15.954 -3.443 1.00 32.14 O ATOM 0 H GLU A 36 -4.555 11.817 -4.363 1.00 43.52 H new ATOM 0 HA GLU A 36 -3.206 14.096 -3.064 1.00 4.14 H new ATOM 0 HB2 GLU A 36 -5.113 11.920 -2.058 1.00 42.13 H new ATOM 0 HB3 GLU A 36 -4.390 13.131 -1.020 1.00 42.13 H new ATOM 0 HG2 GLU A 36 -6.322 13.650 -3.318 1.00 31.23 H new ATOM 0 HG3 GLU A 36 -6.687 13.764 -1.607 1.00 31.23 H new ATOM 240 N TYR A 37 -1.814 11.296 -3.320 1.00 15.44 N ATOM 241 CA TYR A 37 -0.721 10.394 -2.879 1.00 72.32 C ATOM 242 C TYR A 37 0.371 10.240 -3.959 1.00 20.01 C ATOM 243 O TYR A 37 0.063 10.098 -5.145 1.00 70.01 O ATOM 244 CB TYR A 37 -1.288 9.010 -2.484 1.00 20.31 C ATOM 245 CG TYR A 37 -2.299 9.070 -1.327 1.00 71.32 C ATOM 246 CD1 TYR A 37 -1.873 9.165 -0.005 1.00 3.23 C ATOM 247 CD2 TYR A 37 -3.673 9.085 -1.566 1.00 73.33 C ATOM 248 CE1 TYR A 37 -2.774 9.261 1.030 1.00 44.52 C ATOM 249 CE2 TYR A 37 -4.575 9.172 -0.528 1.00 53.21 C ATOM 250 CZ TYR A 37 -4.121 9.267 0.765 1.00 31.44 C ATOM 251 OH TYR A 37 -5.017 9.361 1.799 1.00 25.24 O ATOM 0 H TYR A 37 -2.109 11.156 -4.286 1.00 15.44 H new ATOM 0 HA TYR A 37 -0.255 10.850 -2.005 1.00 72.32 H new ATOM 0 HB2 TYR A 37 -1.769 8.561 -3.353 1.00 20.31 H new ATOM 0 HB3 TYR A 37 -0.463 8.355 -2.202 1.00 20.31 H new ATOM 0 HD1 TYR A 37 -0.815 9.163 0.212 1.00 3.23 H new ATOM 0 HD2 TYR A 37 -4.036 9.027 -2.582 1.00 73.33 H new ATOM 0 HE1 TYR A 37 -2.423 9.331 2.049 1.00 44.52 H new ATOM 0 HE2 TYR A 37 -5.636 9.166 -0.730 1.00 53.21 H new ATOM 0 HH TYR A 37 -5.930 9.353 1.443 1.00 25.24 H new ATOM 261 N THR A 38 1.652 10.271 -3.521 1.00 64.32 N ATOM 262 CA THR A 38 2.841 10.090 -4.384 1.00 10.51 C ATOM 263 C THR A 38 3.602 8.811 -3.980 1.00 40.33 C ATOM 264 O THR A 38 3.908 8.620 -2.805 1.00 23.15 O ATOM 265 CB THR A 38 3.788 11.334 -4.258 1.00 10.34 C ATOM 266 OG1 THR A 38 3.987 11.655 -2.868 1.00 72.13 O ATOM 267 CG2 THR A 38 3.227 12.565 -4.987 1.00 51.31 C ATOM 0 H THR A 38 1.891 10.425 -2.541 1.00 64.32 H new ATOM 0 HA THR A 38 2.512 9.994 -5.419 1.00 10.51 H new ATOM 0 HB THR A 38 4.736 11.071 -4.726 1.00 10.34 H new ATOM 0 HG1 THR A 38 4.001 10.829 -2.340 1.00 72.13 H new ATOM 0 HG21 THR A 38 3.916 13.401 -4.872 1.00 51.31 H new ATOM 0 HG22 THR A 38 3.106 12.337 -6.046 1.00 51.31 H new ATOM 0 HG23 THR A 38 2.260 12.831 -4.561 1.00 51.31 H new ATOM 275 N LYS A 39 3.915 7.943 -4.959 1.00 50.33 N ATOM 276 CA LYS A 39 4.527 6.624 -4.699 1.00 74.34 C ATOM 277 C LYS A 39 6.015 6.756 -4.340 1.00 51.12 C ATOM 278 O LYS A 39 6.761 7.455 -5.032 1.00 32.52 O ATOM 279 CB LYS A 39 4.348 5.683 -5.926 1.00 3.42 C ATOM 280 CG LYS A 39 4.767 4.220 -5.661 1.00 35.13 C ATOM 281 CD LYS A 39 4.294 3.212 -6.743 1.00 33.40 C ATOM 282 CE LYS A 39 5.096 3.239 -8.055 1.00 40.31 C ATOM 283 NZ LYS A 39 4.797 4.407 -8.909 1.00 22.01 N ATOM 0 H LYS A 39 3.753 8.133 -5.948 1.00 50.33 H new ATOM 0 HA LYS A 39 4.013 6.186 -3.844 1.00 74.34 H new ATOM 0 HB2 LYS A 39 3.303 5.701 -6.235 1.00 3.42 H new ATOM 0 HB3 LYS A 39 4.933 6.073 -6.759 1.00 3.42 H new ATOM 0 HG2 LYS A 39 5.854 4.173 -5.588 1.00 35.13 H new ATOM 0 HG3 LYS A 39 4.369 3.910 -4.695 1.00 35.13 H new ATOM 0 HD2 LYS A 39 4.343 2.206 -6.326 1.00 33.40 H new ATOM 0 HD3 LYS A 39 3.247 3.412 -6.971 1.00 33.40 H new ATOM 0 HE2 LYS A 39 6.160 3.235 -7.820 1.00 40.31 H new ATOM 0 HE3 LYS A 39 4.889 2.327 -8.616 1.00 40.31 H new ATOM 0 HZ1 LYS A 39 4.913 4.145 -9.909 1.00 22.01 H new ATOM 0 HZ2 LYS A 39 3.818 4.716 -8.744 1.00 22.01 H new ATOM 0 HZ3 LYS A 39 5.449 5.183 -8.676 1.00 22.01 H new ATOM 297 N ILE A 40 6.433 6.082 -3.254 1.00 1.32 N ATOM 298 CA ILE A 40 7.852 6.040 -2.816 1.00 70.34 C ATOM 299 C ILE A 40 8.495 4.680 -3.130 1.00 60.42 C ATOM 300 O ILE A 40 9.692 4.490 -2.903 1.00 42.15 O ATOM 301 CB ILE A 40 8.010 6.367 -1.278 1.00 13.43 C ATOM 302 CG1 ILE A 40 7.133 5.412 -0.397 1.00 24.23 C ATOM 303 CG2 ILE A 40 7.673 7.848 -1.006 1.00 50.44 C ATOM 304 CD1 ILE A 40 7.281 5.593 1.105 1.00 21.02 C ATOM 0 H ILE A 40 5.804 5.550 -2.652 1.00 1.32 H new ATOM 0 HA ILE A 40 8.372 6.814 -3.381 1.00 70.34 H new ATOM 0 HB ILE A 40 9.050 6.197 -1.000 1.00 13.43 H new ATOM 0 HG12 ILE A 40 6.086 5.560 -0.662 1.00 24.23 H new ATOM 0 HG13 ILE A 40 7.383 4.381 -0.648 1.00 24.23 H new ATOM 0 HG21 ILE A 40 7.786 8.058 0.058 1.00 50.44 H new ATOM 0 HG22 ILE A 40 8.349 8.486 -1.576 1.00 50.44 H new ATOM 0 HG23 ILE A 40 6.645 8.049 -1.308 1.00 50.44 H new ATOM 0 HD11 ILE A 40 6.633 4.886 1.622 1.00 21.02 H new ATOM 0 HD12 ILE A 40 8.317 5.413 1.393 1.00 21.02 H new ATOM 0 HD13 ILE A 40 7.000 6.610 1.378 1.00 21.02 H new ATOM 316 N GLY A 41 7.686 3.735 -3.627 1.00 35.14 N ATOM 317 CA GLY A 41 8.183 2.432 -4.042 1.00 2.24 C ATOM 318 C GLY A 41 7.082 1.403 -4.189 1.00 0.34 C ATOM 319 O GLY A 41 5.888 1.719 -4.059 1.00 33.23 O ATOM 0 H GLY A 41 6.681 3.857 -3.749 1.00 35.14 H new ATOM 0 HA2 GLY A 41 8.708 2.534 -4.992 1.00 2.24 H new ATOM 0 HA3 GLY A 41 8.911 2.077 -3.313 1.00 2.24 H new ATOM 323 N THR A 42 7.473 0.166 -4.484 1.00 15.41 N ATOM 324 CA THR A 42 6.558 -0.975 -4.539 1.00 44.23 C ATOM 325 C THR A 42 7.122 -2.097 -3.656 1.00 1.41 C ATOM 326 O THR A 42 8.325 -2.393 -3.711 1.00 12.51 O ATOM 327 CB THR A 42 6.382 -1.476 -6.014 1.00 40.00 C ATOM 328 OG1 THR A 42 6.115 -0.349 -6.873 1.00 51.20 O ATOM 329 CG2 THR A 42 5.235 -2.493 -6.151 1.00 32.20 C ATOM 0 H THR A 42 8.441 -0.077 -4.694 1.00 15.41 H new ATOM 0 HA THR A 42 5.577 -0.673 -4.173 1.00 44.23 H new ATOM 0 HB THR A 42 7.307 -1.974 -6.304 1.00 40.00 H new ATOM 0 HG1 THR A 42 5.150 -0.274 -7.024 1.00 51.20 H new ATOM 0 HG21 THR A 42 5.152 -2.810 -7.190 1.00 32.20 H new ATOM 0 HG22 THR A 42 5.440 -3.359 -5.522 1.00 32.20 H new ATOM 0 HG23 THR A 42 4.299 -2.030 -5.838 1.00 32.20 H new ATOM 337 N ILE A 43 6.258 -2.693 -2.824 1.00 71.12 N ATOM 338 CA ILE A 43 6.598 -3.862 -1.999 1.00 23.05 C ATOM 339 C ILE A 43 5.823 -5.086 -2.500 1.00 24.12 C ATOM 340 O ILE A 43 4.804 -4.955 -3.195 1.00 5.43 O ATOM 341 CB ILE A 43 6.319 -3.606 -0.467 1.00 45.15 C ATOM 342 CG1 ILE A 43 4.813 -3.266 -0.215 1.00 43.11 C ATOM 343 CG2 ILE A 43 7.245 -2.482 0.086 1.00 0.10 C ATOM 344 CD1 ILE A 43 4.461 -3.011 1.234 1.00 53.31 C ATOM 0 H ILE A 43 5.296 -2.376 -2.703 1.00 71.12 H new ATOM 0 HA ILE A 43 7.668 -4.048 -2.096 1.00 23.05 H new ATOM 0 HB ILE A 43 6.546 -4.526 0.072 1.00 45.15 H new ATOM 0 HG12 ILE A 43 4.550 -2.385 -0.800 1.00 43.11 H new ATOM 0 HG13 ILE A 43 4.201 -4.089 -0.585 1.00 43.11 H new ATOM 0 HG21 ILE A 43 7.034 -2.324 1.144 1.00 0.10 H new ATOM 0 HG22 ILE A 43 8.287 -2.777 -0.036 1.00 0.10 H new ATOM 0 HG23 ILE A 43 7.063 -1.558 -0.462 1.00 0.10 H new ATOM 0 HD11 ILE A 43 3.398 -2.783 1.316 1.00 53.31 H new ATOM 0 HD12 ILE A 43 4.688 -3.898 1.825 1.00 53.31 H new ATOM 0 HD13 ILE A 43 5.042 -2.168 1.607 1.00 53.31 H new ATOM 356 N SER A 44 6.320 -6.273 -2.149 1.00 40.22 N ATOM 357 CA SER A 44 5.730 -7.542 -2.581 1.00 32.44 C ATOM 358 C SER A 44 5.978 -8.628 -1.523 1.00 42.15 C ATOM 359 O SER A 44 7.078 -8.733 -0.967 1.00 55.21 O ATOM 360 CB SER A 44 6.322 -7.967 -3.950 1.00 62.24 C ATOM 361 OG SER A 44 5.736 -9.169 -4.433 1.00 3.51 O ATOM 0 H SER A 44 7.143 -6.382 -1.557 1.00 40.22 H new ATOM 0 HA SER A 44 4.654 -7.412 -2.696 1.00 32.44 H new ATOM 0 HB2 SER A 44 6.165 -7.170 -4.676 1.00 62.24 H new ATOM 0 HB3 SER A 44 7.399 -8.102 -3.853 1.00 62.24 H new ATOM 0 HG SER A 44 4.800 -9.215 -4.146 1.00 3.51 H new ATOM 367 N THR A 45 4.938 -9.424 -1.248 1.00 13.10 N ATOM 368 CA THR A 45 5.020 -10.606 -0.384 1.00 41.24 C ATOM 369 C THR A 45 5.251 -11.873 -1.225 1.00 65.22 C ATOM 370 O THR A 45 4.969 -11.890 -2.436 1.00 60.53 O ATOM 371 CB THR A 45 3.718 -10.756 0.474 1.00 32.40 C ATOM 372 OG1 THR A 45 2.561 -10.549 -0.355 1.00 31.12 O ATOM 373 CG2 THR A 45 3.689 -9.769 1.654 1.00 3.14 C ATOM 0 H THR A 45 4.004 -9.263 -1.625 1.00 13.10 H new ATOM 0 HA THR A 45 5.866 -10.476 0.291 1.00 41.24 H new ATOM 0 HB THR A 45 3.709 -11.766 0.883 1.00 32.40 H new ATOM 0 HG1 THR A 45 2.345 -11.379 -0.829 1.00 31.12 H new ATOM 0 HG21 THR A 45 2.769 -9.908 2.222 1.00 3.14 H new ATOM 0 HG22 THR A 45 4.546 -9.951 2.302 1.00 3.14 H new ATOM 0 HG23 THR A 45 3.731 -8.748 1.275 1.00 3.14 H new ATOM 381 N THR A 46 5.794 -12.919 -0.580 1.00 42.04 N ATOM 382 CA THR A 46 5.971 -14.239 -1.202 1.00 65.10 C ATOM 383 C THR A 46 4.589 -14.920 -1.372 1.00 41.54 C ATOM 384 O THR A 46 4.112 -15.624 -0.475 1.00 75.32 O ATOM 385 CB THR A 46 6.961 -15.112 -0.356 1.00 20.03 C ATOM 386 OG1 THR A 46 8.185 -14.373 -0.164 1.00 4.03 O ATOM 387 CG2 THR A 46 7.284 -16.467 -1.022 1.00 3.52 C ATOM 0 H THR A 46 6.121 -12.872 0.385 1.00 42.04 H new ATOM 0 HA THR A 46 6.413 -14.125 -2.192 1.00 65.10 H new ATOM 0 HB THR A 46 6.477 -15.330 0.596 1.00 20.03 H new ATOM 0 HG1 THR A 46 8.811 -14.909 0.366 1.00 4.03 H new ATOM 0 HG21 THR A 46 7.974 -17.027 -0.391 1.00 3.52 H new ATOM 0 HG22 THR A 46 6.364 -17.038 -1.151 1.00 3.52 H new ATOM 0 HG23 THR A 46 7.742 -16.294 -1.996 1.00 3.52 H new ATOM 395 N GLY A 47 3.927 -14.630 -2.515 1.00 1.53 N ATOM 396 CA GLY A 47 2.538 -15.047 -2.746 1.00 41.51 C ATOM 397 C GLY A 47 1.584 -14.187 -1.925 1.00 55.11 C ATOM 398 O GLY A 47 1.768 -12.965 -1.858 1.00 64.45 O ATOM 0 H GLY A 47 4.339 -14.108 -3.289 1.00 1.53 H new ATOM 0 HA2 GLY A 47 2.296 -14.960 -3.805 1.00 41.51 H new ATOM 0 HA3 GLY A 47 2.416 -16.096 -2.476 1.00 41.51 H new ATOM 402 N GLU A 48 0.582 -14.806 -1.287 1.00 32.03 N ATOM 403 CA GLU A 48 -0.318 -14.114 -0.331 1.00 1.21 C ATOM 404 C GLU A 48 -0.134 -14.684 1.082 1.00 51.21 C ATOM 405 O GLU A 48 -0.495 -14.033 2.060 1.00 22.40 O ATOM 406 CB GLU A 48 -1.817 -14.214 -0.755 1.00 20.50 C ATOM 407 CG GLU A 48 -2.439 -15.635 -0.770 1.00 65.43 C ATOM 408 CD GLU A 48 -2.024 -16.491 -1.981 1.00 21.12 C ATOM 409 OE1 GLU A 48 -2.675 -16.389 -3.045 1.00 44.21 O ATOM 410 OE2 GLU A 48 -1.055 -17.270 -1.868 1.00 13.11 O ATOM 0 H GLU A 48 0.366 -15.795 -1.412 1.00 32.03 H new ATOM 0 HA GLU A 48 -0.044 -13.059 -0.337 1.00 1.21 H new ATOM 0 HB2 GLU A 48 -2.405 -13.592 -0.080 1.00 20.50 H new ATOM 0 HB3 GLU A 48 -1.919 -13.787 -1.753 1.00 20.50 H new ATOM 0 HG2 GLU A 48 -2.152 -16.155 0.144 1.00 65.43 H new ATOM 0 HG3 GLU A 48 -3.525 -15.545 -0.758 1.00 65.43 H new ATOM 417 N MET A 49 0.440 -15.913 1.162 1.00 34.30 N ATOM 418 CA MET A 49 0.684 -16.650 2.427 1.00 60.34 C ATOM 419 C MET A 49 -0.654 -16.921 3.156 1.00 23.53 C ATOM 420 O MET A 49 -1.255 -17.986 2.987 1.00 4.22 O ATOM 421 CB MET A 49 1.699 -15.897 3.338 1.00 72.12 C ATOM 422 CG MET A 49 3.048 -15.583 2.671 1.00 62.53 C ATOM 423 SD MET A 49 4.075 -14.447 3.627 1.00 32.10 S ATOM 424 CE MET A 49 3.074 -12.959 3.618 1.00 3.42 C ATOM 0 H MET A 49 0.750 -16.426 0.337 1.00 34.30 H new ATOM 0 HA MET A 49 1.135 -17.612 2.184 1.00 60.34 H new ATOM 0 HB2 MET A 49 1.246 -14.962 3.669 1.00 72.12 H new ATOM 0 HB3 MET A 49 1.881 -16.497 4.230 1.00 72.12 H new ATOM 0 HG2 MET A 49 3.594 -16.514 2.518 1.00 62.53 H new ATOM 0 HG3 MET A 49 2.866 -15.155 1.685 1.00 62.53 H new ATOM 0 HE1 MET A 49 3.702 -12.097 3.844 1.00 3.42 H new ATOM 0 HE2 MET A 49 2.621 -12.831 2.635 1.00 3.42 H new ATOM 0 HE3 MET A 49 2.290 -13.044 4.370 1.00 3.42 H new ATOM 434 N SER A 50 -1.111 -15.942 3.954 1.00 70.41 N ATOM 435 CA SER A 50 -2.466 -15.896 4.512 1.00 45.23 C ATOM 436 C SER A 50 -3.023 -14.476 4.255 1.00 13.33 C ATOM 437 O SER A 50 -2.287 -13.518 4.500 1.00 2.42 O ATOM 438 CB SER A 50 -2.450 -16.232 6.016 1.00 1.23 C ATOM 439 OG SER A 50 -1.888 -17.511 6.256 1.00 74.10 O ATOM 0 H SER A 50 -0.536 -15.147 4.233 1.00 70.41 H new ATOM 0 HA SER A 50 -3.105 -16.639 4.035 1.00 45.23 H new ATOM 0 HB2 SER A 50 -1.878 -15.475 6.553 1.00 1.23 H new ATOM 0 HB3 SER A 50 -3.467 -16.201 6.408 1.00 1.23 H new ATOM 0 HG SER A 50 -1.891 -17.694 7.219 1.00 74.10 H new ATOM 445 N PRO A 51 -4.296 -14.326 3.733 1.00 61.34 N ATOM 446 CA PRO A 51 -4.909 -13.008 3.357 1.00 70.04 C ATOM 447 C PRO A 51 -4.647 -11.838 4.339 1.00 52.23 C ATOM 448 O PRO A 51 -4.135 -10.784 3.937 1.00 11.22 O ATOM 449 CB PRO A 51 -6.416 -13.354 3.294 1.00 0.15 C ATOM 450 CG PRO A 51 -6.452 -14.774 2.828 1.00 12.33 C ATOM 451 CD PRO A 51 -5.232 -15.450 3.417 1.00 14.43 C ATOM 0 HA PRO A 51 -4.474 -12.628 2.432 1.00 70.04 H new ATOM 0 HB2 PRO A 51 -6.890 -13.244 4.269 1.00 0.15 H new ATOM 0 HB3 PRO A 51 -6.946 -12.696 2.605 1.00 0.15 H new ATOM 0 HG2 PRO A 51 -7.366 -15.268 3.158 1.00 12.33 H new ATOM 0 HG3 PRO A 51 -6.437 -14.826 1.739 1.00 12.33 H new ATOM 0 HD2 PRO A 51 -5.486 -16.018 4.312 1.00 14.43 H new ATOM 0 HD3 PRO A 51 -4.787 -16.151 2.711 1.00 14.43 H new ATOM 459 N LEU A 52 -4.985 -12.041 5.625 1.00 51.42 N ATOM 460 CA LEU A 52 -4.832 -11.000 6.665 1.00 54.54 C ATOM 461 C LEU A 52 -3.351 -10.756 6.968 1.00 70.42 C ATOM 462 O LEU A 52 -2.925 -9.609 7.087 1.00 74.02 O ATOM 463 CB LEU A 52 -5.597 -11.371 7.972 1.00 74.04 C ATOM 464 CG LEU A 52 -7.161 -11.289 7.941 1.00 43.32 C ATOM 465 CD1 LEU A 52 -7.664 -9.881 7.542 1.00 41.35 C ATOM 466 CD2 LEU A 52 -7.783 -12.384 7.051 1.00 40.02 C ATOM 0 H LEU A 52 -5.368 -12.920 5.973 1.00 51.42 H new ATOM 0 HA LEU A 52 -5.270 -10.082 6.274 1.00 54.54 H new ATOM 0 HB2 LEU A 52 -5.319 -12.388 8.248 1.00 74.04 H new ATOM 0 HB3 LEU A 52 -5.241 -10.716 8.768 1.00 74.04 H new ATOM 0 HG LEU A 52 -7.499 -11.473 8.961 1.00 43.32 H new ATOM 0 HD11 LEU A 52 -8.754 -9.873 7.534 1.00 41.35 H new ATOM 0 HD12 LEU A 52 -7.301 -9.147 8.262 1.00 41.35 H new ATOM 0 HD13 LEU A 52 -7.292 -9.630 6.549 1.00 41.35 H new ATOM 0 HD21 LEU A 52 -8.869 -12.287 7.060 1.00 40.02 H new ATOM 0 HD22 LEU A 52 -7.418 -12.274 6.030 1.00 40.02 H new ATOM 0 HD23 LEU A 52 -7.503 -13.366 7.433 1.00 40.02 H new ATOM 478 N ASP A 53 -2.586 -11.854 7.076 1.00 45.42 N ATOM 479 CA ASP A 53 -1.138 -11.819 7.380 1.00 14.11 C ATOM 480 C ASP A 53 -0.346 -10.975 6.365 1.00 72.34 C ATOM 481 O ASP A 53 0.518 -10.177 6.748 1.00 1.22 O ATOM 482 CB ASP A 53 -0.579 -13.263 7.419 1.00 51.21 C ATOM 483 CG ASP A 53 0.939 -13.332 7.656 1.00 45.24 C ATOM 484 OD1 ASP A 53 1.372 -13.175 8.816 1.00 32.21 O ATOM 485 OD2 ASP A 53 1.705 -13.537 6.693 1.00 1.14 O ATOM 0 H ASP A 53 -2.952 -12.798 6.955 1.00 45.42 H new ATOM 0 HA ASP A 53 -1.018 -11.346 8.355 1.00 14.11 H new ATOM 0 HB2 ASP A 53 -1.087 -13.818 8.208 1.00 51.21 H new ATOM 0 HB3 ASP A 53 -0.814 -13.760 6.478 1.00 51.21 H new ATOM 490 N ALA A 54 -0.678 -11.163 5.074 1.00 62.24 N ATOM 491 CA ALA A 54 -0.047 -10.438 3.954 1.00 50.34 C ATOM 492 C ALA A 54 -0.265 -8.933 4.113 1.00 13.23 C ATOM 493 O ALA A 54 0.681 -8.163 4.054 1.00 53.11 O ATOM 494 CB ALA A 54 -0.606 -10.926 2.603 1.00 10.03 C ATOM 0 H ALA A 54 -1.395 -11.825 4.777 1.00 62.24 H new ATOM 0 HA ALA A 54 1.024 -10.641 3.970 1.00 50.34 H new ATOM 0 HB1 ALA A 54 -0.127 -10.378 1.792 1.00 10.03 H new ATOM 0 HB2 ALA A 54 -0.405 -11.991 2.490 1.00 10.03 H new ATOM 0 HB3 ALA A 54 -1.682 -10.754 2.571 1.00 10.03 H new ATOM 500 N ARG A 55 -1.523 -8.561 4.398 1.00 75.44 N ATOM 501 CA ARG A 55 -1.936 -7.163 4.598 1.00 30.11 C ATOM 502 C ARG A 55 -1.128 -6.493 5.722 1.00 33.55 C ATOM 503 O ARG A 55 -0.600 -5.400 5.542 1.00 5.12 O ATOM 504 CB ARG A 55 -3.432 -7.109 4.962 1.00 2.34 C ATOM 505 CG ARG A 55 -4.405 -7.579 3.865 1.00 14.11 C ATOM 506 CD ARG A 55 -5.858 -7.613 4.374 1.00 25.14 C ATOM 507 NE ARG A 55 -6.304 -6.299 4.897 1.00 15.34 N ATOM 508 CZ ARG A 55 -6.411 -5.953 6.197 1.00 71.42 C ATOM 509 NH1 ARG A 55 -6.101 -6.819 7.149 1.00 25.10 N ATOM 510 NH2 ARG A 55 -6.797 -4.734 6.519 1.00 51.12 N ATOM 0 H ARG A 55 -2.288 -9.228 4.497 1.00 75.44 H new ATOM 0 HA ARG A 55 -1.751 -6.626 3.667 1.00 30.11 H new ATOM 0 HB2 ARG A 55 -3.593 -7.720 5.850 1.00 2.34 H new ATOM 0 HB3 ARG A 55 -3.685 -6.083 5.230 1.00 2.34 H new ATOM 0 HG2 ARG A 55 -4.335 -6.912 3.006 1.00 14.11 H new ATOM 0 HG3 ARG A 55 -4.115 -8.572 3.522 1.00 14.11 H new ATOM 0 HD2 ARG A 55 -6.517 -7.921 3.563 1.00 25.14 H new ATOM 0 HD3 ARG A 55 -5.948 -8.363 5.160 1.00 25.14 H new ATOM 0 HE ARG A 55 -6.554 -5.589 4.209 1.00 15.34 H new ATOM 0 HH11 ARG A 55 -5.779 -7.755 6.902 1.00 25.10 H new ATOM 0 HH12 ARG A 55 -6.184 -6.551 8.130 1.00 25.10 H new ATOM 0 HH21 ARG A 55 -7.013 -4.057 5.787 1.00 51.12 H new ATOM 0 HH22 ARG A 55 -6.879 -4.468 7.500 1.00 51.12 H new ATOM 524 N GLU A 56 -1.024 -7.196 6.859 1.00 4.12 N ATOM 525 CA GLU A 56 -0.346 -6.695 8.071 1.00 51.31 C ATOM 526 C GLU A 56 1.170 -6.527 7.828 1.00 54.32 C ATOM 527 O GLU A 56 1.782 -5.570 8.319 1.00 0.33 O ATOM 528 CB GLU A 56 -0.611 -7.675 9.248 1.00 0.44 C ATOM 529 CG GLU A 56 -2.109 -7.836 9.595 1.00 1.34 C ATOM 530 CD GLU A 56 -2.391 -8.901 10.667 1.00 64.14 C ATOM 531 OE1 GLU A 56 -2.539 -10.094 10.315 1.00 10.23 O ATOM 532 OE2 GLU A 56 -2.476 -8.555 11.866 1.00 51.23 O ATOM 0 H GLU A 56 -1.409 -8.134 6.968 1.00 4.12 H new ATOM 0 HA GLU A 56 -0.747 -5.713 8.323 1.00 51.31 H new ATOM 0 HB2 GLU A 56 -0.198 -8.652 8.996 1.00 0.44 H new ATOM 0 HB3 GLU A 56 -0.078 -7.322 10.131 1.00 0.44 H new ATOM 0 HG2 GLU A 56 -2.497 -6.877 9.939 1.00 1.34 H new ATOM 0 HG3 GLU A 56 -2.656 -8.094 8.688 1.00 1.34 H new ATOM 539 N ASP A 57 1.742 -7.458 7.042 1.00 10.53 N ATOM 540 CA ASP A 57 3.175 -7.459 6.680 1.00 60.55 C ATOM 541 C ASP A 57 3.481 -6.279 5.737 1.00 30.41 C ATOM 542 O ASP A 57 4.456 -5.545 5.932 1.00 70.55 O ATOM 543 CB ASP A 57 3.548 -8.821 6.015 1.00 12.11 C ATOM 544 CG ASP A 57 5.055 -9.036 5.757 1.00 12.30 C ATOM 545 OD1 ASP A 57 5.893 -8.616 6.599 1.00 22.11 O ATOM 546 OD2 ASP A 57 5.414 -9.660 4.728 1.00 12.41 O ATOM 0 H ASP A 57 1.221 -8.236 6.637 1.00 10.53 H new ATOM 0 HA ASP A 57 3.779 -7.338 7.580 1.00 60.55 H new ATOM 0 HB2 ASP A 57 3.186 -9.629 6.651 1.00 12.11 H new ATOM 0 HB3 ASP A 57 3.018 -8.901 5.066 1.00 12.11 H new ATOM 551 N LEU A 58 2.590 -6.086 4.749 1.00 30.34 N ATOM 552 CA LEU A 58 2.674 -4.980 3.778 1.00 33.11 C ATOM 553 C LEU A 58 2.574 -3.616 4.492 1.00 13.23 C ATOM 554 O LEU A 58 3.381 -2.719 4.233 1.00 73.51 O ATOM 555 CB LEU A 58 1.567 -5.118 2.697 1.00 44.05 C ATOM 556 CG LEU A 58 1.690 -6.364 1.745 1.00 23.12 C ATOM 557 CD1 LEU A 58 0.414 -6.553 0.901 1.00 4.01 C ATOM 558 CD2 LEU A 58 2.938 -6.281 0.825 1.00 51.10 C ATOM 0 H LEU A 58 1.786 -6.696 4.600 1.00 30.34 H new ATOM 0 HA LEU A 58 3.644 -5.032 3.283 1.00 33.11 H new ATOM 0 HB2 LEU A 58 0.600 -5.162 3.198 1.00 44.05 H new ATOM 0 HB3 LEU A 58 1.569 -4.216 2.085 1.00 44.05 H new ATOM 0 HG LEU A 58 1.813 -7.235 2.389 1.00 23.12 H new ATOM 0 HD11 LEU A 58 0.531 -7.422 0.254 1.00 4.01 H new ATOM 0 HD12 LEU A 58 -0.440 -6.705 1.561 1.00 4.01 H new ATOM 0 HD13 LEU A 58 0.247 -5.666 0.290 1.00 4.01 H new ATOM 0 HD21 LEU A 58 2.979 -7.164 0.187 1.00 51.10 H new ATOM 0 HD22 LEU A 58 2.874 -5.387 0.204 1.00 51.10 H new ATOM 0 HD23 LEU A 58 3.839 -6.234 1.437 1.00 51.10 H new ATOM 570 N ILE A 59 1.610 -3.503 5.426 1.00 4.54 N ATOM 571 CA ILE A 59 1.425 -2.289 6.244 1.00 64.32 C ATOM 572 C ILE A 59 2.665 -2.042 7.109 1.00 64.14 C ATOM 573 O ILE A 59 3.090 -0.907 7.237 1.00 73.11 O ATOM 574 CB ILE A 59 0.141 -2.370 7.165 1.00 25.40 C ATOM 575 CG1 ILE A 59 -1.156 -2.334 6.305 1.00 0.40 C ATOM 576 CG2 ILE A 59 0.109 -1.243 8.241 1.00 40.21 C ATOM 577 CD1 ILE A 59 -2.451 -2.446 7.097 1.00 14.43 C ATOM 0 H ILE A 59 0.942 -4.245 5.634 1.00 4.54 H new ATOM 0 HA ILE A 59 1.281 -1.458 5.553 1.00 64.32 H new ATOM 0 HB ILE A 59 0.191 -3.321 7.695 1.00 25.40 H new ATOM 0 HG12 ILE A 59 -1.173 -1.403 5.738 1.00 0.40 H new ATOM 0 HG13 ILE A 59 -1.118 -3.148 5.581 1.00 0.40 H new ATOM 0 HG21 ILE A 59 -0.792 -1.343 8.846 1.00 40.21 H new ATOM 0 HG22 ILE A 59 0.987 -1.326 8.881 1.00 40.21 H new ATOM 0 HG23 ILE A 59 0.109 -0.270 7.749 1.00 40.21 H new ATOM 0 HD11 ILE A 59 -3.300 -2.412 6.414 1.00 14.43 H new ATOM 0 HD12 ILE A 59 -2.463 -3.389 7.643 1.00 14.43 H new ATOM 0 HD13 ILE A 59 -2.519 -1.618 7.802 1.00 14.43 H new ATOM 589 N LYS A 60 3.244 -3.120 7.673 1.00 35.10 N ATOM 590 CA LYS A 60 4.425 -3.016 8.551 1.00 11.34 C ATOM 591 C LYS A 60 5.625 -2.416 7.791 1.00 30.24 C ATOM 592 O LYS A 60 6.228 -1.442 8.256 1.00 52.23 O ATOM 593 CB LYS A 60 4.795 -4.397 9.148 1.00 1.32 C ATOM 594 CG LYS A 60 5.935 -4.345 10.196 1.00 73.14 C ATOM 595 CD LYS A 60 6.179 -5.699 10.893 1.00 52.42 C ATOM 596 CE LYS A 60 7.219 -5.599 12.031 1.00 4.32 C ATOM 597 NZ LYS A 60 7.322 -6.870 12.778 1.00 1.33 N ATOM 0 H LYS A 60 2.912 -4.075 7.535 1.00 35.10 H new ATOM 0 HA LYS A 60 4.172 -2.346 9.373 1.00 11.34 H new ATOM 0 HB2 LYS A 60 3.909 -4.830 9.611 1.00 1.32 H new ATOM 0 HB3 LYS A 60 5.090 -5.064 8.338 1.00 1.32 H new ATOM 0 HG2 LYS A 60 6.855 -4.024 9.708 1.00 73.14 H new ATOM 0 HG3 LYS A 60 5.695 -3.594 10.949 1.00 73.14 H new ATOM 0 HD2 LYS A 60 5.237 -6.071 11.297 1.00 52.42 H new ATOM 0 HD3 LYS A 60 6.520 -6.427 10.157 1.00 52.42 H new ATOM 0 HE2 LYS A 60 8.192 -5.339 11.615 1.00 4.32 H new ATOM 0 HE3 LYS A 60 6.939 -4.796 12.713 1.00 4.32 H new ATOM 0 HZ1 LYS A 60 8.028 -6.771 13.535 1.00 1.33 H new ATOM 0 HZ2 LYS A 60 6.398 -7.104 13.194 1.00 1.33 H new ATOM 0 HZ3 LYS A 60 7.613 -7.630 12.131 1.00 1.33 H new ATOM 611 N LYS A 61 5.918 -2.984 6.604 1.00 41.03 N ATOM 612 CA LYS A 61 7.046 -2.530 5.756 1.00 22.54 C ATOM 613 C LYS A 61 6.830 -1.081 5.286 1.00 30.44 C ATOM 614 O LYS A 61 7.736 -0.247 5.373 1.00 74.24 O ATOM 615 CB LYS A 61 7.243 -3.462 4.522 1.00 72.11 C ATOM 616 CG LYS A 61 7.429 -4.957 4.863 1.00 15.30 C ATOM 617 CD LYS A 61 7.817 -5.817 3.634 1.00 75.15 C ATOM 618 CE LYS A 61 7.715 -7.330 3.903 1.00 10.43 C ATOM 619 NZ LYS A 61 8.365 -7.745 5.175 1.00 42.22 N ATOM 0 H LYS A 61 5.389 -3.761 6.207 1.00 41.03 H new ATOM 0 HA LYS A 61 7.948 -2.574 6.367 1.00 22.54 H new ATOM 0 HB2 LYS A 61 6.380 -3.358 3.865 1.00 72.11 H new ATOM 0 HB3 LYS A 61 8.113 -3.121 3.962 1.00 72.11 H new ATOM 0 HG2 LYS A 61 8.201 -5.056 5.626 1.00 15.30 H new ATOM 0 HG3 LYS A 61 6.505 -5.343 5.292 1.00 15.30 H new ATOM 0 HD2 LYS A 61 7.169 -5.558 2.797 1.00 75.15 H new ATOM 0 HD3 LYS A 61 8.837 -5.574 3.335 1.00 75.15 H new ATOM 0 HE2 LYS A 61 6.664 -7.618 3.929 1.00 10.43 H new ATOM 0 HE3 LYS A 61 8.173 -7.871 3.075 1.00 10.43 H new ATOM 0 HZ1 LYS A 61 8.906 -8.619 5.019 1.00 42.22 H new ATOM 0 HZ2 LYS A 61 9.007 -6.993 5.498 1.00 42.22 H new ATOM 0 HZ3 LYS A 61 7.637 -7.913 5.898 1.00 42.22 H new ATOM 633 N ALA A 62 5.602 -0.813 4.815 1.00 0.32 N ATOM 634 CA ALA A 62 5.196 0.501 4.291 1.00 35.32 C ATOM 635 C ALA A 62 5.277 1.591 5.369 1.00 32.44 C ATOM 636 O ALA A 62 5.859 2.642 5.144 1.00 20.34 O ATOM 637 CB ALA A 62 3.772 0.414 3.736 1.00 11.23 C ATOM 0 H ALA A 62 4.856 -1.508 4.787 1.00 0.32 H new ATOM 0 HA ALA A 62 5.886 0.776 3.493 1.00 35.32 H new ATOM 0 HB1 ALA A 62 3.472 1.388 3.348 1.00 11.23 H new ATOM 0 HB2 ALA A 62 3.739 -0.322 2.933 1.00 11.23 H new ATOM 0 HB3 ALA A 62 3.089 0.114 4.531 1.00 11.23 H new ATOM 643 N ASP A 63 4.727 1.288 6.548 1.00 44.34 N ATOM 644 CA ASP A 63 4.617 2.247 7.665 1.00 21.22 C ATOM 645 C ASP A 63 6.014 2.534 8.248 1.00 72.01 C ATOM 646 O ASP A 63 6.319 3.674 8.616 1.00 2.12 O ATOM 647 CB ASP A 63 3.661 1.699 8.756 1.00 24.20 C ATOM 648 CG ASP A 63 3.308 2.740 9.832 1.00 71.45 C ATOM 649 OD1 ASP A 63 2.447 3.618 9.561 1.00 64.24 O ATOM 650 OD2 ASP A 63 3.884 2.695 10.936 1.00 13.31 O ATOM 0 H ASP A 63 4.342 0.368 6.762 1.00 44.34 H new ATOM 0 HA ASP A 63 4.199 3.182 7.292 1.00 21.22 H new ATOM 0 HB2 ASP A 63 2.743 1.349 8.283 1.00 24.20 H new ATOM 0 HB3 ASP A 63 4.123 0.835 9.234 1.00 24.20 H new ATOM 655 N GLU A 64 6.861 1.483 8.276 1.00 65.42 N ATOM 656 CA GLU A 64 8.302 1.598 8.606 1.00 33.25 C ATOM 657 C GLU A 64 8.998 2.574 7.632 1.00 15.01 C ATOM 658 O GLU A 64 9.805 3.413 8.042 1.00 23.33 O ATOM 659 CB GLU A 64 8.956 0.177 8.570 1.00 50.41 C ATOM 660 CG GLU A 64 10.503 0.092 8.734 1.00 43.01 C ATOM 661 CD GLU A 64 11.303 0.274 7.418 1.00 54.45 C ATOM 662 OE1 GLU A 64 11.172 -0.588 6.518 1.00 22.13 O ATOM 663 OE2 GLU A 64 12.066 1.257 7.286 1.00 52.13 O ATOM 0 H GLU A 64 6.567 0.528 8.070 1.00 65.42 H new ATOM 0 HA GLU A 64 8.420 2.004 9.611 1.00 33.25 H new ATOM 0 HB2 GLU A 64 8.501 -0.423 9.358 1.00 50.41 H new ATOM 0 HB3 GLU A 64 8.692 -0.291 7.621 1.00 50.41 H new ATOM 0 HG2 GLU A 64 10.822 0.853 9.446 1.00 43.01 H new ATOM 0 HG3 GLU A 64 10.757 -0.876 9.167 1.00 43.01 H new ATOM 670 N LYS A 65 8.668 2.439 6.341 1.00 42.23 N ATOM 671 CA LYS A 65 9.167 3.341 5.275 1.00 53.30 C ATOM 672 C LYS A 65 8.409 4.689 5.242 1.00 4.22 C ATOM 673 O LYS A 65 8.714 5.545 4.401 1.00 21.42 O ATOM 674 CB LYS A 65 9.079 2.608 3.914 1.00 41.30 C ATOM 675 CG LYS A 65 10.013 1.387 3.829 1.00 24.02 C ATOM 676 CD LYS A 65 9.725 0.498 2.607 1.00 43.03 C ATOM 677 CE LYS A 65 10.640 -0.730 2.569 1.00 64.43 C ATOM 678 NZ LYS A 65 10.515 -1.574 3.790 1.00 74.33 N ATOM 0 H LYS A 65 8.049 1.705 5.998 1.00 42.23 H new ATOM 0 HA LYS A 65 10.207 3.588 5.489 1.00 53.30 H new ATOM 0 HB2 LYS A 65 8.051 2.285 3.747 1.00 41.30 H new ATOM 0 HB3 LYS A 65 9.328 3.306 3.115 1.00 41.30 H new ATOM 0 HG2 LYS A 65 11.047 1.729 3.788 1.00 24.02 H new ATOM 0 HG3 LYS A 65 9.910 0.793 4.737 1.00 24.02 H new ATOM 0 HD2 LYS A 65 8.684 0.175 2.629 1.00 43.03 H new ATOM 0 HD3 LYS A 65 9.859 1.079 1.695 1.00 43.03 H new ATOM 0 HE2 LYS A 65 10.401 -1.330 1.691 1.00 64.43 H new ATOM 0 HE3 LYS A 65 11.675 -0.405 2.461 1.00 64.43 H new ATOM 0 HZ1 LYS A 65 10.823 -2.544 3.575 1.00 74.33 H new ATOM 0 HZ2 LYS A 65 11.112 -1.181 4.546 1.00 74.33 H new ATOM 0 HZ3 LYS A 65 9.523 -1.587 4.103 1.00 74.33 H new ATOM 692 N GLY A 66 7.431 4.870 6.157 1.00 62.43 N ATOM 693 CA GLY A 66 6.711 6.138 6.301 1.00 44.45 C ATOM 694 C GLY A 66 5.432 6.233 5.475 1.00 32.45 C ATOM 695 O GLY A 66 4.639 7.152 5.686 1.00 74.34 O ATOM 0 H GLY A 66 7.127 4.145 6.806 1.00 62.43 H new ATOM 0 HA2 GLY A 66 6.462 6.283 7.352 1.00 44.45 H new ATOM 0 HA3 GLY A 66 7.375 6.954 6.015 1.00 44.45 H new ATOM 699 N ALA A 67 5.220 5.280 4.552 1.00 55.43 N ATOM 700 CA ALA A 67 4.083 5.285 3.612 1.00 54.41 C ATOM 701 C ALA A 67 2.719 5.283 4.327 1.00 72.11 C ATOM 702 O ALA A 67 2.507 4.543 5.295 1.00 74.40 O ATOM 703 CB ALA A 67 4.183 4.106 2.644 1.00 40.23 C ATOM 0 H ALA A 67 5.838 4.477 4.435 1.00 55.43 H new ATOM 0 HA ALA A 67 4.143 6.217 3.050 1.00 54.41 H new ATOM 0 HB1 ALA A 67 3.336 4.126 1.958 1.00 40.23 H new ATOM 0 HB2 ALA A 67 5.111 4.179 2.077 1.00 40.23 H new ATOM 0 HB3 ALA A 67 4.173 3.172 3.206 1.00 40.23 H new ATOM 709 N ASP A 68 1.821 6.139 3.827 1.00 14.43 N ATOM 710 CA ASP A 68 0.465 6.318 4.354 1.00 52.53 C ATOM 711 C ASP A 68 -0.474 5.258 3.780 1.00 5.42 C ATOM 712 O ASP A 68 -1.315 4.721 4.503 1.00 50.24 O ATOM 713 CB ASP A 68 -0.055 7.730 4.002 1.00 41.50 C ATOM 714 CG ASP A 68 0.780 8.837 4.655 1.00 2.24 C ATOM 715 OD1 ASP A 68 1.887 9.118 4.160 1.00 52.31 O ATOM 716 OD2 ASP A 68 0.354 9.408 5.675 1.00 62.40 O ATOM 0 H ASP A 68 2.022 6.739 3.027 1.00 14.43 H new ATOM 0 HA ASP A 68 0.494 6.208 5.438 1.00 52.53 H new ATOM 0 HB2 ASP A 68 -0.043 7.860 2.920 1.00 41.50 H new ATOM 0 HB3 ASP A 68 -1.092 7.823 4.323 1.00 41.50 H new ATOM 721 N VAL A 69 -0.324 4.953 2.472 1.00 70.31 N ATOM 722 CA VAL A 69 -1.233 4.014 1.775 1.00 14.40 C ATOM 723 C VAL A 69 -0.443 2.854 1.143 1.00 23.33 C ATOM 724 O VAL A 69 0.659 3.043 0.636 1.00 15.42 O ATOM 725 CB VAL A 69 -2.114 4.752 0.685 1.00 0.31 C ATOM 726 CG1 VAL A 69 -2.986 3.763 -0.132 1.00 21.33 C ATOM 727 CG2 VAL A 69 -3.006 5.835 1.338 1.00 0.11 C ATOM 0 H VAL A 69 0.412 5.340 1.881 1.00 70.31 H new ATOM 0 HA VAL A 69 -1.912 3.602 2.522 1.00 14.40 H new ATOM 0 HB VAL A 69 -1.422 5.231 -0.008 1.00 0.31 H new ATOM 0 HG11 VAL A 69 -3.572 4.316 -0.866 1.00 21.33 H new ATOM 0 HG12 VAL A 69 -2.342 3.048 -0.645 1.00 21.33 H new ATOM 0 HG13 VAL A 69 -3.657 3.229 0.540 1.00 21.33 H new ATOM 0 HG21 VAL A 69 -3.602 6.328 0.569 1.00 0.11 H new ATOM 0 HG22 VAL A 69 -3.669 5.369 2.068 1.00 0.11 H new ATOM 0 HG23 VAL A 69 -2.377 6.572 1.838 1.00 0.11 H new ATOM 737 N VAL A 70 -1.032 1.655 1.216 1.00 72.31 N ATOM 738 CA VAL A 70 -0.526 0.424 0.607 1.00 74.01 C ATOM 739 C VAL A 70 -1.588 -0.021 -0.417 1.00 20.03 C ATOM 740 O VAL A 70 -2.693 -0.429 -0.031 1.00 43.31 O ATOM 741 CB VAL A 70 -0.292 -0.717 1.676 1.00 52.24 C ATOM 742 CG1 VAL A 70 0.553 -1.866 1.089 1.00 54.22 C ATOM 743 CG2 VAL A 70 0.348 -0.172 2.965 1.00 51.22 C ATOM 0 H VAL A 70 -1.907 1.512 1.720 1.00 72.31 H new ATOM 0 HA VAL A 70 0.442 0.609 0.140 1.00 74.01 H new ATOM 0 HB VAL A 70 -1.272 -1.115 1.939 1.00 52.24 H new ATOM 0 HG11 VAL A 70 0.697 -2.636 1.847 1.00 54.22 H new ATOM 0 HG12 VAL A 70 0.037 -2.295 0.230 1.00 54.22 H new ATOM 0 HG13 VAL A 70 1.523 -1.480 0.774 1.00 54.22 H new ATOM 0 HG21 VAL A 70 0.492 -0.988 3.673 1.00 51.22 H new ATOM 0 HG22 VAL A 70 1.312 0.279 2.730 1.00 51.22 H new ATOM 0 HG23 VAL A 70 -0.306 0.580 3.406 1.00 51.22 H new ATOM 753 N VAL A 71 -1.262 0.094 -1.707 1.00 33.32 N ATOM 754 CA VAL A 71 -2.224 -0.082 -2.803 1.00 11.51 C ATOM 755 C VAL A 71 -2.105 -1.482 -3.393 1.00 72.03 C ATOM 756 O VAL A 71 -1.174 -1.760 -4.159 1.00 73.31 O ATOM 757 CB VAL A 71 -2.012 0.994 -3.929 1.00 22.21 C ATOM 758 CG1 VAL A 71 -3.034 0.827 -5.086 1.00 71.51 C ATOM 759 CG2 VAL A 71 -2.087 2.406 -3.325 1.00 21.23 C ATOM 0 H VAL A 71 -0.318 0.313 -2.024 1.00 33.32 H new ATOM 0 HA VAL A 71 -3.224 0.050 -2.391 1.00 11.51 H new ATOM 0 HB VAL A 71 -1.021 0.845 -4.358 1.00 22.21 H new ATOM 0 HG11 VAL A 71 -2.854 1.590 -5.844 1.00 71.51 H new ATOM 0 HG12 VAL A 71 -2.921 -0.161 -5.532 1.00 71.51 H new ATOM 0 HG13 VAL A 71 -4.046 0.935 -4.696 1.00 71.51 H new ATOM 0 HG21 VAL A 71 -1.939 3.146 -4.111 1.00 21.23 H new ATOM 0 HG22 VAL A 71 -3.065 2.554 -2.866 1.00 21.23 H new ATOM 0 HG23 VAL A 71 -1.310 2.520 -2.569 1.00 21.23 H new ATOM 769 N LEU A 72 -3.038 -2.363 -3.009 1.00 11.45 N ATOM 770 CA LEU A 72 -3.175 -3.683 -3.613 1.00 35.44 C ATOM 771 C LEU A 72 -3.572 -3.556 -5.097 1.00 50.35 C ATOM 772 O LEU A 72 -4.758 -3.392 -5.443 1.00 24.32 O ATOM 773 CB LEU A 72 -4.201 -4.564 -2.847 1.00 0.15 C ATOM 774 CG LEU A 72 -3.829 -4.957 -1.376 1.00 61.23 C ATOM 775 CD1 LEU A 72 -4.817 -6.009 -0.816 1.00 72.20 C ATOM 776 CD2 LEU A 72 -2.371 -5.473 -1.265 1.00 63.31 C ATOM 0 H LEU A 72 -3.716 -2.175 -2.271 1.00 11.45 H new ATOM 0 HA LEU A 72 -2.206 -4.178 -3.548 1.00 35.44 H new ATOM 0 HB2 LEU A 72 -5.155 -4.037 -2.828 1.00 0.15 H new ATOM 0 HB3 LEU A 72 -4.355 -5.481 -3.416 1.00 0.15 H new ATOM 0 HG LEU A 72 -3.906 -4.051 -0.775 1.00 61.23 H new ATOM 0 HD11 LEU A 72 -4.536 -6.264 0.206 1.00 72.20 H new ATOM 0 HD12 LEU A 72 -5.827 -5.600 -0.823 1.00 72.20 H new ATOM 0 HD13 LEU A 72 -4.784 -6.905 -1.436 1.00 72.20 H new ATOM 0 HD21 LEU A 72 -2.155 -5.734 -0.229 1.00 63.31 H new ATOM 0 HD22 LEU A 72 -2.248 -6.354 -1.894 1.00 63.31 H new ATOM 0 HD23 LEU A 72 -1.683 -4.694 -1.594 1.00 63.31 H new ATOM 788 N THR A 73 -2.541 -3.555 -5.955 1.00 11.01 N ATOM 789 CA THR A 73 -2.692 -3.797 -7.393 1.00 72.03 C ATOM 790 C THR A 73 -2.967 -5.292 -7.624 1.00 22.23 C ATOM 791 O THR A 73 -3.477 -5.689 -8.679 1.00 0.22 O ATOM 792 CB THR A 73 -1.436 -3.313 -8.181 1.00 63.53 C ATOM 793 OG1 THR A 73 -0.243 -3.645 -7.443 1.00 25.44 O ATOM 794 CG2 THR A 73 -1.486 -1.791 -8.445 1.00 73.31 C ATOM 0 H THR A 73 -1.577 -3.386 -5.668 1.00 11.01 H new ATOM 0 HA THR A 73 -3.537 -3.221 -7.770 1.00 72.03 H new ATOM 0 HB THR A 73 -1.425 -3.819 -9.146 1.00 63.53 H new ATOM 0 HG1 THR A 73 0.287 -2.834 -7.297 1.00 25.44 H new ATOM 0 HG21 THR A 73 -0.596 -1.488 -8.996 1.00 73.31 H new ATOM 0 HG22 THR A 73 -2.374 -1.552 -9.031 1.00 73.31 H new ATOM 0 HG23 THR A 73 -1.524 -1.258 -7.495 1.00 73.31 H new ATOM 939 N GLY A 83 0.616 -11.048 -4.645 1.00 21.01 N ATOM 940 CA GLY A 83 0.803 -10.122 -3.529 1.00 13.23 C ATOM 941 C GLY A 83 1.773 -8.988 -3.832 1.00 52.40 C ATOM 942 O GLY A 83 2.883 -8.952 -3.298 1.00 45.43 O ATOM 0 HA2 GLY A 83 -0.163 -9.699 -3.254 1.00 13.23 H new ATOM 0 HA3 GLY A 83 1.166 -10.677 -2.664 1.00 13.23 H new ATOM 946 N THR A 84 1.361 -8.067 -4.716 1.00 54.51 N ATOM 947 CA THR A 84 2.091 -6.817 -4.985 1.00 62.20 C ATOM 948 C THR A 84 1.246 -5.626 -4.538 1.00 14.00 C ATOM 949 O THR A 84 0.036 -5.561 -4.824 1.00 73.41 O ATOM 950 CB THR A 84 2.479 -6.662 -6.496 1.00 33.24 C ATOM 951 OG1 THR A 84 1.431 -7.191 -7.340 1.00 62.22 O ATOM 952 CG2 THR A 84 3.826 -7.337 -6.812 1.00 61.21 C ATOM 0 H THR A 84 0.509 -8.168 -5.267 1.00 54.51 H new ATOM 0 HA THR A 84 3.021 -6.852 -4.418 1.00 62.20 H new ATOM 0 HB THR A 84 2.594 -5.598 -6.702 1.00 33.24 H new ATOM 0 HG1 THR A 84 1.685 -7.087 -8.281 1.00 62.22 H new ATOM 0 HG21 THR A 84 4.059 -7.207 -7.869 1.00 61.21 H new ATOM 0 HG22 THR A 84 4.611 -6.882 -6.209 1.00 61.21 H new ATOM 0 HG23 THR A 84 3.763 -8.401 -6.582 1.00 61.21 H new ATOM 960 N ALA A 85 1.903 -4.676 -3.857 1.00 42.32 N ATOM 961 CA ALA A 85 1.262 -3.497 -3.296 1.00 0.41 C ATOM 962 C ALA A 85 2.200 -2.292 -3.411 1.00 61.31 C ATOM 963 O ALA A 85 3.348 -2.347 -2.972 1.00 75.11 O ATOM 964 CB ALA A 85 0.879 -3.760 -1.842 1.00 42.43 C ATOM 0 H ALA A 85 2.907 -4.713 -3.683 1.00 42.32 H new ATOM 0 HA ALA A 85 0.352 -3.275 -3.854 1.00 0.41 H new ATOM 0 HB1 ALA A 85 0.399 -2.874 -1.426 1.00 42.43 H new ATOM 0 HB2 ALA A 85 0.189 -4.602 -1.794 1.00 42.43 H new ATOM 0 HB3 ALA A 85 1.775 -3.992 -1.266 1.00 42.43 H new ATOM 970 N ASP A 86 1.699 -1.209 -4.005 1.00 22.34 N ATOM 971 CA ASP A 86 2.476 0.018 -4.234 1.00 63.25 C ATOM 972 C ASP A 86 2.312 0.958 -3.038 1.00 24.21 C ATOM 973 O ASP A 86 1.189 1.282 -2.664 1.00 33.41 O ATOM 974 CB ASP A 86 1.991 0.710 -5.525 1.00 22.33 C ATOM 975 CG ASP A 86 2.189 -0.152 -6.773 1.00 65.41 C ATOM 976 OD1 ASP A 86 1.328 -1.000 -7.050 1.00 20.31 O ATOM 977 OD2 ASP A 86 3.209 0.007 -7.478 1.00 74.41 O ATOM 0 H ASP A 86 0.739 -1.154 -4.344 1.00 22.34 H new ATOM 0 HA ASP A 86 3.530 -0.235 -4.346 1.00 63.25 H new ATOM 0 HB2 ASP A 86 0.934 0.957 -5.424 1.00 22.33 H new ATOM 0 HB3 ASP A 86 2.527 1.651 -5.650 1.00 22.33 H new ATOM 982 N ILE A 87 3.427 1.424 -2.458 1.00 13.12 N ATOM 983 CA ILE A 87 3.384 2.253 -1.241 1.00 45.42 C ATOM 984 C ILE A 87 3.470 3.749 -1.590 1.00 71.33 C ATOM 985 O ILE A 87 4.314 4.177 -2.387 1.00 73.42 O ATOM 986 CB ILE A 87 4.498 1.816 -0.222 1.00 44.01 C ATOM 987 CG1 ILE A 87 5.937 1.932 -0.822 1.00 30.15 C ATOM 988 CG2 ILE A 87 4.223 0.372 0.243 1.00 23.42 C ATOM 989 CD1 ILE A 87 7.070 1.534 0.112 1.00 14.54 C ATOM 0 H ILE A 87 4.367 1.243 -2.809 1.00 13.12 H new ATOM 0 HA ILE A 87 2.423 2.094 -0.751 1.00 45.42 H new ATOM 0 HB ILE A 87 4.459 2.496 0.629 1.00 44.01 H new ATOM 0 HG12 ILE A 87 5.990 1.310 -1.715 1.00 30.15 H new ATOM 0 HG13 ILE A 87 6.097 2.962 -1.141 1.00 30.15 H new ATOM 0 HG21 ILE A 87 4.993 0.065 0.950 1.00 23.42 H new ATOM 0 HG22 ILE A 87 3.247 0.325 0.726 1.00 23.42 H new ATOM 0 HG23 ILE A 87 4.234 -0.296 -0.618 1.00 23.42 H new ATOM 0 HD11 ILE A 87 8.024 1.651 -0.402 1.00 14.54 H new ATOM 0 HD12 ILE A 87 7.054 2.171 0.996 1.00 14.54 H new ATOM 0 HD13 ILE A 87 6.945 0.494 0.412 1.00 14.54 H new ATOM 1001 N TYR A 88 2.581 4.529 -0.961 1.00 31.13 N ATOM 1002 CA TYR A 88 2.320 5.935 -1.290 1.00 52.45 C ATOM 1003 C TYR A 88 2.363 6.795 -0.030 1.00 3.54 C ATOM 1004 O TYR A 88 2.010 6.339 1.064 1.00 31.01 O ATOM 1005 CB TYR A 88 0.932 6.090 -1.967 1.00 34.41 C ATOM 1006 CG TYR A 88 0.863 5.661 -3.448 1.00 24.24 C ATOM 1007 CD1 TYR A 88 0.745 4.324 -3.801 1.00 15.01 C ATOM 1008 CD2 TYR A 88 0.891 6.602 -4.486 1.00 73.45 C ATOM 1009 CE1 TYR A 88 0.656 3.936 -5.122 1.00 34.14 C ATOM 1010 CE2 TYR A 88 0.796 6.215 -5.811 1.00 75.02 C ATOM 1011 CZ TYR A 88 0.678 4.877 -6.121 1.00 72.40 C ATOM 1012 OH TYR A 88 0.569 4.478 -7.436 1.00 35.23 O ATOM 0 H TYR A 88 2.008 4.189 -0.188 1.00 31.13 H new ATOM 0 HA TYR A 88 3.095 6.267 -1.981 1.00 52.45 H new ATOM 0 HB2 TYR A 88 0.205 5.505 -1.403 1.00 34.41 H new ATOM 0 HB3 TYR A 88 0.627 7.134 -1.895 1.00 34.41 H new ATOM 0 HD1 TYR A 88 0.722 3.572 -3.026 1.00 15.01 H new ATOM 0 HD2 TYR A 88 0.989 7.651 -4.247 1.00 73.45 H new ATOM 0 HE1 TYR A 88 0.569 2.889 -5.371 1.00 34.14 H new ATOM 0 HE2 TYR A 88 0.814 6.956 -6.597 1.00 75.02 H new ATOM 0 HH TYR A 88 0.601 5.264 -8.020 1.00 35.23 H new ATOM 1022 N LYS A 89 2.727 8.058 -0.241 1.00 34.32 N ATOM 1023 CA LYS A 89 2.827 9.094 0.789 1.00 34.24 C ATOM 1024 C LYS A 89 1.740 10.133 0.559 1.00 62.44 C ATOM 1025 O LYS A 89 1.475 10.505 -0.584 1.00 21.23 O ATOM 1026 CB LYS A 89 4.224 9.787 0.733 1.00 52.24 C ATOM 1027 CG LYS A 89 5.360 8.990 1.403 1.00 62.32 C ATOM 1028 CD LYS A 89 5.122 8.760 2.905 1.00 1.03 C ATOM 1029 CE LYS A 89 5.031 10.064 3.713 1.00 13.35 C ATOM 1030 NZ LYS A 89 4.614 9.804 5.103 1.00 3.43 N ATOM 0 H LYS A 89 2.970 8.403 -1.170 1.00 34.32 H new ATOM 0 HA LYS A 89 2.703 8.632 1.769 1.00 34.24 H new ATOM 0 HB2 LYS A 89 4.487 9.963 -0.310 1.00 52.24 H new ATOM 0 HB3 LYS A 89 4.151 10.763 1.212 1.00 52.24 H new ATOM 0 HG2 LYS A 89 5.464 8.026 0.905 1.00 62.32 H new ATOM 0 HG3 LYS A 89 6.301 9.523 1.266 1.00 62.32 H new ATOM 0 HD2 LYS A 89 4.200 8.194 3.037 1.00 1.03 H new ATOM 0 HD3 LYS A 89 5.931 8.149 3.305 1.00 1.03 H new ATOM 0 HE2 LYS A 89 5.999 10.565 3.709 1.00 13.35 H new ATOM 0 HE3 LYS A 89 4.320 10.740 3.238 1.00 13.35 H new ATOM 0 HZ1 LYS A 89 5.011 10.535 5.727 1.00 3.43 H new ATOM 0 HZ2 LYS A 89 3.576 9.824 5.163 1.00 3.43 H new ATOM 0 HZ3 LYS A 89 4.960 8.870 5.400 1.00 3.43 H new ATOM 1044 N LYS A 90 1.128 10.598 1.650 1.00 60.45 N ATOM 1045 CA LYS A 90 0.095 11.627 1.603 1.00 73.01 C ATOM 1046 C LYS A 90 0.748 12.973 1.287 1.00 4.54 C ATOM 1047 O LYS A 90 1.719 13.358 1.944 1.00 4.33 O ATOM 1048 CB LYS A 90 -0.686 11.674 2.947 1.00 24.40 C ATOM 1049 CG LYS A 90 -2.043 12.388 2.845 1.00 72.34 C ATOM 1050 CD LYS A 90 -2.800 12.461 4.192 1.00 20.24 C ATOM 1051 CE LYS A 90 -4.166 13.144 4.049 1.00 50.13 C ATOM 1052 NZ LYS A 90 -4.057 14.470 3.400 1.00 13.31 N ATOM 0 H LYS A 90 1.338 10.269 2.592 1.00 60.45 H new ATOM 0 HA LYS A 90 -0.625 11.394 0.819 1.00 73.01 H new ATOM 0 HB2 LYS A 90 -0.846 10.655 3.300 1.00 24.40 H new ATOM 0 HB3 LYS A 90 -0.075 12.178 3.695 1.00 24.40 H new ATOM 0 HG2 LYS A 90 -1.886 13.399 2.469 1.00 72.34 H new ATOM 0 HG3 LYS A 90 -2.664 11.869 2.115 1.00 72.34 H new ATOM 0 HD2 LYS A 90 -2.938 11.454 4.585 1.00 20.24 H new ATOM 0 HD3 LYS A 90 -2.197 13.006 4.918 1.00 20.24 H new ATOM 0 HE2 LYS A 90 -4.830 12.508 3.464 1.00 50.13 H new ATOM 0 HE3 LYS A 90 -4.619 13.258 5.034 1.00 50.13 H new ATOM 0 HZ1 LYS A 90 -4.956 14.982 3.504 1.00 13.31 H new ATOM 0 HZ2 LYS A 90 -3.294 15.015 3.850 1.00 13.31 H new ATOM 0 HZ3 LYS A 90 -3.844 14.346 2.390 1.00 13.31 H new ATOM 1066 N LYS A 91 0.225 13.655 0.262 1.00 51.41 N ATOM 1067 CA LYS A 91 0.755 14.932 -0.224 1.00 35.30 C ATOM 1068 C LYS A 91 0.415 16.049 0.772 1.00 62.42 C ATOM 1069 O LYS A 91 -0.635 16.698 0.674 1.00 31.40 O ATOM 1070 CB LYS A 91 0.201 15.235 -1.643 1.00 73.11 C ATOM 1071 CG LYS A 91 0.723 14.277 -2.730 1.00 33.32 C ATOM 1072 CD LYS A 91 0.013 14.464 -4.087 1.00 24.34 C ATOM 1073 CE LYS A 91 0.149 15.887 -4.663 1.00 63.31 C ATOM 1074 NZ LYS A 91 -0.637 16.048 -5.906 1.00 75.12 N ATOM 0 H LYS A 91 -0.589 13.330 -0.260 1.00 51.41 H new ATOM 0 HA LYS A 91 1.841 14.872 -0.301 1.00 35.30 H new ATOM 0 HB2 LYS A 91 -0.887 15.182 -1.617 1.00 73.11 H new ATOM 0 HB3 LYS A 91 0.464 16.257 -1.915 1.00 73.11 H new ATOM 0 HG2 LYS A 91 1.794 14.434 -2.861 1.00 33.32 H new ATOM 0 HG3 LYS A 91 0.590 13.248 -2.395 1.00 33.32 H new ATOM 0 HD2 LYS A 91 0.422 13.751 -4.803 1.00 24.34 H new ATOM 0 HD3 LYS A 91 -1.045 14.228 -3.970 1.00 24.34 H new ATOM 0 HE2 LYS A 91 -0.186 16.613 -3.923 1.00 63.31 H new ATOM 0 HE3 LYS A 91 1.199 16.100 -4.865 1.00 63.31 H new ATOM 0 HZ1 LYS A 91 -0.921 17.043 -6.011 1.00 75.12 H new ATOM 0 HZ2 LYS A 91 -0.057 15.766 -6.722 1.00 75.12 H new ATOM 0 HZ3 LYS A 91 -1.486 15.448 -5.860 1.00 75.12 H new