USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 253 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 7 MET CE :methyl -157:sc= -0.122 (180deg=-0.627) USER MOD Single : A 9 SER OG : rot 53:sc= 1.02 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0778 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -102:sc= 1.23 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0.114 USER MOD Single : A 34 THR OG1 : rot -46:sc= 0.678 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -1.39 K(o=-1.4,f=-2.6) USER MOD Single : A 38 LYS NZ :NH3+ -134:sc= -0.0103 (180deg=-0.689) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 5 -11.214 -9.332 14.346 1.00 12.32 N ATOM 2 CA GLY A 5 -9.808 -9.677 14.448 1.00 44.54 C ATOM 3 C GLY A 5 -8.919 -8.454 14.568 1.00 55.25 C ATOM 4 O GLY A 5 -8.935 -7.580 13.703 1.00 14.51 O ATOM 0 HA2 GLY A 5 -9.656 -10.319 15.316 1.00 44.54 H new ATOM 0 HA3 GLY A 5 -9.513 -10.252 13.570 1.00 44.54 H new ATOM 8 N ALA A 6 -8.143 -8.393 15.645 1.00 51.10 N ATOM 9 CA ALA A 6 -7.243 -7.269 15.876 1.00 34.24 C ATOM 10 C ALA A 6 -5.846 -7.567 15.341 1.00 51.31 C ATOM 11 O ALA A 6 -5.244 -8.584 15.683 1.00 53.04 O ATOM 12 CB ALA A 6 -7.184 -6.937 17.359 1.00 15.22 C ATOM 0 H ALA A 6 -8.119 -9.109 16.371 1.00 51.10 H new ATOM 0 HA ALA A 6 -7.633 -6.405 15.338 1.00 34.24 H new ATOM 0 HB1 ALA A 6 -6.509 -6.096 17.517 1.00 15.22 H new ATOM 0 HB2 ALA A 6 -8.181 -6.673 17.713 1.00 15.22 H new ATOM 0 HB3 ALA A 6 -6.820 -7.803 17.912 1.00 15.22 H new ATOM 18 N MET A 7 -5.337 -6.672 14.500 1.00 22.10 N ATOM 19 CA MET A 7 -4.010 -6.839 13.919 1.00 70.34 C ATOM 20 C MET A 7 -3.383 -5.486 13.599 1.00 34.13 C ATOM 21 O MET A 7 -4.083 -4.486 13.451 1.00 53.34 O ATOM 22 CB MET A 7 -4.089 -7.691 12.650 1.00 72.15 C ATOM 23 CG MET A 7 -4.672 -9.076 12.883 1.00 41.24 C ATOM 24 SD MET A 7 -4.461 -10.165 11.463 1.00 33.40 S ATOM 25 CE MET A 7 -5.090 -9.130 10.145 1.00 41.11 C ATOM 0 H MET A 7 -5.823 -5.825 14.206 1.00 22.10 H new ATOM 0 HA MET A 7 -3.381 -7.347 14.650 1.00 70.34 H new ATOM 0 HB2 MET A 7 -4.696 -7.170 11.910 1.00 72.15 H new ATOM 0 HB3 MET A 7 -3.089 -7.793 12.228 1.00 72.15 H new ATOM 0 HG2 MET A 7 -4.195 -9.525 13.754 1.00 41.24 H new ATOM 0 HG3 MET A 7 -5.734 -8.985 13.112 1.00 41.24 H new ATOM 0 HE1 MET A 7 -5.409 -9.756 9.312 1.00 41.11 H new ATOM 0 HE2 MET A 7 -5.939 -8.551 10.510 1.00 41.11 H new ATOM 0 HE3 MET A 7 -4.306 -8.451 9.809 1.00 41.11 H new ATOM 35 N GLY A 8 -2.058 -5.464 13.493 1.00 10.53 N ATOM 36 CA GLY A 8 -1.358 -4.228 13.191 1.00 4.41 C ATOM 37 C GLY A 8 0.145 -4.412 13.130 1.00 42.31 C ATOM 38 O GLY A 8 0.658 -5.491 13.428 1.00 44.42 O ATOM 0 H GLY A 8 -1.457 -6.279 13.611 1.00 10.53 H new ATOM 0 HA2 GLY A 8 -1.712 -3.838 12.237 1.00 4.41 H new ATOM 0 HA3 GLY A 8 -1.599 -3.483 13.949 1.00 4.41 H new ATOM 42 N SER A 9 0.854 -3.356 12.742 1.00 30.51 N ATOM 43 CA SER A 9 2.307 -3.408 12.638 1.00 1.31 C ATOM 44 C SER A 9 2.873 -2.045 12.249 1.00 71.54 C ATOM 45 O SER A 9 2.129 -1.082 12.065 1.00 12.54 O ATOM 46 CB SER A 9 2.729 -4.459 11.610 1.00 30.51 C ATOM 47 OG SER A 9 3.067 -5.682 12.241 1.00 72.12 O ATOM 0 H SER A 9 0.445 -2.455 12.495 1.00 30.51 H new ATOM 0 HA SER A 9 2.706 -3.684 13.614 1.00 1.31 H new ATOM 0 HB2 SER A 9 1.918 -4.624 10.900 1.00 30.51 H new ATOM 0 HB3 SER A 9 3.582 -4.092 11.040 1.00 30.51 H new ATOM 0 HG SER A 9 2.334 -5.960 12.829 1.00 72.12 H new ATOM 53 N VAL A 10 4.194 -1.973 12.128 1.00 12.14 N ATOM 54 CA VAL A 10 4.862 -0.730 11.761 1.00 23.33 C ATOM 55 C VAL A 10 5.647 -0.890 10.464 1.00 2.41 C ATOM 56 O VAL A 10 6.249 -1.935 10.215 1.00 62.42 O ATOM 57 CB VAL A 10 5.817 -0.256 12.872 1.00 34.21 C ATOM 58 CG1 VAL A 10 5.046 0.036 14.150 1.00 4.41 C ATOM 59 CG2 VAL A 10 6.902 -1.293 13.119 1.00 10.10 C ATOM 0 H VAL A 10 4.824 -2.761 12.279 1.00 12.14 H new ATOM 0 HA VAL A 10 4.082 0.018 11.620 1.00 23.33 H new ATOM 0 HB VAL A 10 6.296 0.667 12.546 1.00 34.21 H new ATOM 0 HG11 VAL A 10 5.737 0.370 14.924 1.00 4.41 H new ATOM 0 HG12 VAL A 10 4.309 0.817 13.960 1.00 4.41 H new ATOM 0 HG13 VAL A 10 4.538 -0.869 14.483 1.00 4.41 H new ATOM 0 HG21 VAL A 10 7.568 -0.942 13.907 1.00 10.10 H new ATOM 0 HG22 VAL A 10 6.444 -2.234 13.424 1.00 10.10 H new ATOM 0 HG23 VAL A 10 7.473 -1.447 12.203 1.00 10.10 H new ATOM 69 N ASP A 11 5.638 0.153 9.640 1.00 54.04 N ATOM 70 CA ASP A 11 6.351 0.129 8.369 1.00 13.32 C ATOM 71 C ASP A 11 7.168 1.404 8.180 1.00 31.42 C ATOM 72 O ASP A 11 7.203 2.266 9.057 1.00 64.14 O ATOM 73 CB ASP A 11 5.367 -0.038 7.210 1.00 14.44 C ATOM 74 CG ASP A 11 4.111 0.792 7.394 1.00 74.42 C ATOM 75 OD1 ASP A 11 4.205 1.889 7.984 1.00 13.21 O ATOM 76 OD2 ASP A 11 3.034 0.343 6.948 1.00 53.45 O ATOM 0 H ASP A 11 5.145 1.025 9.830 1.00 54.04 H new ATOM 0 HA ASP A 11 7.034 -0.720 8.380 1.00 13.32 H new ATOM 0 HB2 ASP A 11 5.855 0.248 6.278 1.00 14.44 H new ATOM 0 HB3 ASP A 11 5.094 -1.089 7.117 1.00 14.44 H new ATOM 81 N SER A 12 7.825 1.515 7.029 1.00 74.12 N ATOM 82 CA SER A 12 8.645 2.681 6.727 1.00 51.45 C ATOM 83 C SER A 12 8.210 3.326 5.415 1.00 2.33 C ATOM 84 O SER A 12 7.684 4.439 5.402 1.00 12.25 O ATOM 85 CB SER A 12 10.121 2.287 6.650 1.00 54.52 C ATOM 86 OG SER A 12 10.314 1.202 5.760 1.00 12.42 O ATOM 0 H SER A 12 7.805 0.811 6.291 1.00 74.12 H new ATOM 0 HA SER A 12 8.511 3.406 7.530 1.00 51.45 H new ATOM 0 HB2 SER A 12 10.712 3.141 6.320 1.00 54.52 H new ATOM 0 HB3 SER A 12 10.480 2.015 7.643 1.00 54.52 H new ATOM 0 HG SER A 12 11.266 0.971 5.728 1.00 12.42 H new ATOM 92 N ALA A 13 8.434 2.618 4.313 1.00 4.24 N ATOM 93 CA ALA A 13 8.065 3.120 2.995 1.00 62.12 C ATOM 94 C ALA A 13 7.952 1.981 1.986 1.00 45.14 C ATOM 95 O ALA A 13 8.759 1.052 1.992 1.00 4.51 O ATOM 96 CB ALA A 13 9.077 4.151 2.519 1.00 60.43 C ATOM 0 H ALA A 13 8.869 1.695 4.307 1.00 4.24 H new ATOM 0 HA ALA A 13 7.089 3.598 3.076 1.00 62.12 H new ATOM 0 HB1 ALA A 13 8.788 4.517 1.534 1.00 60.43 H new ATOM 0 HB2 ALA A 13 9.105 4.984 3.221 1.00 60.43 H new ATOM 0 HB3 ALA A 13 10.064 3.692 2.461 1.00 60.43 H new ATOM 102 N ASP A 14 6.945 2.060 1.123 1.00 51.11 N ATOM 103 CA ASP A 14 6.727 1.036 0.107 1.00 52.12 C ATOM 104 C ASP A 14 6.316 1.666 -1.219 1.00 63.31 C ATOM 105 O ASP A 14 7.065 1.630 -2.194 1.00 54.33 O ATOM 106 CB ASP A 14 5.656 0.047 0.571 1.00 52.43 C ATOM 107 CG ASP A 14 5.741 -1.280 -0.155 1.00 32.22 C ATOM 108 OD1 ASP A 14 5.143 -1.399 -1.245 1.00 34.32 O ATOM 109 OD2 ASP A 14 6.405 -2.201 0.366 1.00 62.03 O ATOM 0 H ASP A 14 6.267 2.822 1.106 1.00 51.11 H new ATOM 0 HA ASP A 14 7.665 0.500 -0.042 1.00 52.12 H new ATOM 0 HB2 ASP A 14 5.761 -0.121 1.643 1.00 52.43 H new ATOM 0 HB3 ASP A 14 4.670 0.483 0.412 1.00 52.43 H new ATOM 114 N ALA A 15 5.117 2.240 -1.249 1.00 21.12 N ATOM 115 CA ALA A 15 4.606 2.877 -2.456 1.00 52.33 C ATOM 116 C ALA A 15 4.372 4.368 -2.233 1.00 73.11 C ATOM 117 O ALA A 15 4.431 5.163 -3.170 1.00 71.12 O ATOM 118 CB ALA A 15 3.319 2.202 -2.905 1.00 61.22 C ATOM 0 H ALA A 15 4.482 2.277 -0.451 1.00 21.12 H new ATOM 0 HA ALA A 15 5.355 2.766 -3.240 1.00 52.33 H new ATOM 0 HB1 ALA A 15 2.949 2.688 -3.808 1.00 61.22 H new ATOM 0 HB2 ALA A 15 3.513 1.150 -3.113 1.00 61.22 H new ATOM 0 HB3 ALA A 15 2.571 2.283 -2.116 1.00 61.22 H new ATOM 124 N GLY A 16 4.107 4.741 -0.984 1.00 75.31 N ATOM 125 CA GLY A 16 3.868 6.135 -0.660 1.00 23.22 C ATOM 126 C GLY A 16 2.527 6.626 -1.167 1.00 41.30 C ATOM 127 O GLY A 16 1.567 6.729 -0.405 1.00 43.02 O ATOM 0 H GLY A 16 4.054 4.102 -0.191 1.00 75.31 H new ATOM 0 HA2 GLY A 16 3.915 6.267 0.421 1.00 23.22 H new ATOM 0 HA3 GLY A 16 4.662 6.746 -1.090 1.00 23.22 H new ATOM 131 N GLY A 17 2.460 6.932 -2.459 1.00 31.43 N ATOM 132 CA GLY A 17 1.222 7.412 -3.045 1.00 60.00 C ATOM 133 C GLY A 17 0.586 6.396 -3.972 1.00 41.14 C ATOM 134 O GLY A 17 0.849 5.199 -3.867 1.00 60.01 O ATOM 0 H GLY A 17 3.241 6.856 -3.111 1.00 31.43 H new ATOM 0 HA2 GLY A 17 0.520 7.662 -2.249 1.00 60.00 H new ATOM 0 HA3 GLY A 17 1.418 8.331 -3.598 1.00 60.00 H new ATOM 138 N GLY A 18 -0.258 6.874 -4.882 1.00 13.23 N ATOM 139 CA GLY A 18 -0.922 5.984 -5.817 1.00 4.13 C ATOM 140 C GLY A 18 -1.405 6.705 -7.060 1.00 70.10 C ATOM 141 O GLY A 18 -1.147 7.895 -7.235 1.00 44.53 O ATOM 0 H GLY A 18 -0.494 7.861 -4.988 1.00 13.23 H new ATOM 0 HA2 GLY A 18 -0.236 5.188 -6.106 1.00 4.13 H new ATOM 0 HA3 GLY A 18 -1.770 5.510 -5.323 1.00 4.13 H new ATOM 145 N SER A 19 -2.105 5.981 -7.928 1.00 72.15 N ATOM 146 CA SER A 19 -2.620 6.558 -9.164 1.00 41.21 C ATOM 147 C SER A 19 -3.829 5.775 -9.666 1.00 32.14 C ATOM 148 O SER A 19 -4.751 6.341 -10.252 1.00 54.42 O ATOM 149 CB SER A 19 -1.529 6.576 -10.236 1.00 15.53 C ATOM 150 OG SER A 19 -1.730 5.547 -11.188 1.00 62.43 O ATOM 0 H SER A 19 -2.328 4.994 -7.798 1.00 72.15 H new ATOM 0 HA SER A 19 -2.932 7.581 -8.956 1.00 41.21 H new ATOM 0 HB2 SER A 19 -1.524 7.544 -10.738 1.00 15.53 H new ATOM 0 HB3 SER A 19 -0.552 6.456 -9.767 1.00 15.53 H new ATOM 0 HG SER A 19 -1.020 5.582 -11.863 1.00 62.43 H new ATOM 156 N GLY A 20 -3.817 4.465 -9.434 1.00 53.50 N ATOM 157 CA GLY A 20 -4.916 3.624 -9.869 1.00 3.40 C ATOM 158 C GLY A 20 -5.138 2.439 -8.950 1.00 31.31 C ATOM 159 O GLY A 20 -5.980 2.490 -8.054 1.00 14.10 O ATOM 0 H GLY A 20 -3.065 3.972 -8.952 1.00 53.50 H new ATOM 0 HA2 GLY A 20 -5.828 4.219 -9.916 1.00 3.40 H new ATOM 0 HA3 GLY A 20 -4.717 3.265 -10.879 1.00 3.40 H new ATOM 163 N TRP A 21 -4.382 1.370 -9.174 1.00 23.53 N ATOM 164 CA TRP A 21 -4.503 0.166 -8.360 1.00 74.05 C ATOM 165 C TRP A 21 -4.171 0.459 -6.901 1.00 2.32 C ATOM 166 O TRP A 21 -4.635 -0.236 -5.996 1.00 2.24 O ATOM 167 CB TRP A 21 -3.579 -0.930 -8.894 1.00 32.35 C ATOM 168 CG TRP A 21 -2.344 -0.397 -9.554 1.00 40.20 C ATOM 169 CD1 TRP A 21 -1.543 0.612 -9.099 1.00 11.22 C ATOM 170 CD2 TRP A 21 -1.770 -0.842 -10.787 1.00 35.14 C ATOM 171 NE1 TRP A 21 -0.506 0.820 -9.976 1.00 52.41 N ATOM 172 CE2 TRP A 21 -0.621 -0.060 -11.019 1.00 21.52 C ATOM 173 CE3 TRP A 21 -2.113 -1.827 -11.717 1.00 33.42 C ATOM 174 CZ2 TRP A 21 0.183 -0.234 -12.143 1.00 64.11 C ATOM 175 CZ3 TRP A 21 -1.314 -1.999 -12.832 1.00 54.44 C ATOM 176 CH2 TRP A 21 -0.177 -1.205 -13.037 1.00 60.13 C ATOM 0 H TRP A 21 -3.680 1.312 -9.911 1.00 23.53 H new ATOM 0 HA TRP A 21 -5.536 -0.178 -8.417 1.00 74.05 H new ATOM 0 HB2 TRP A 21 -3.289 -1.584 -8.071 1.00 32.35 H new ATOM 0 HB3 TRP A 21 -4.129 -1.542 -9.609 1.00 32.35 H new ATOM 0 HD1 TRP A 21 -1.702 1.165 -8.185 1.00 11.22 H new ATOM 0 HE1 TRP A 21 0.231 1.517 -9.868 1.00 52.41 H new ATOM 0 HE3 TRP A 21 -2.987 -2.443 -11.567 1.00 33.42 H new ATOM 0 HZ2 TRP A 21 1.060 0.376 -12.303 1.00 64.11 H new ATOM 0 HZ3 TRP A 21 -1.570 -2.757 -13.557 1.00 54.44 H new ATOM 0 HH2 TRP A 21 0.427 -1.363 -13.918 1.00 60.13 H new ATOM 187 N LEU A 22 -3.367 1.493 -6.678 1.00 25.02 N ATOM 188 CA LEU A 22 -2.975 1.880 -5.327 1.00 11.21 C ATOM 189 C LEU A 22 -4.165 2.434 -4.551 1.00 13.21 C ATOM 190 O LEU A 22 -4.023 2.891 -3.417 1.00 61.21 O ATOM 191 CB LEU A 22 -1.856 2.921 -5.379 1.00 54.21 C ATOM 192 CG LEU A 22 -0.494 2.420 -5.861 1.00 30.13 C ATOM 193 CD1 LEU A 22 -0.430 0.902 -5.795 1.00 40.31 C ATOM 194 CD2 LEU A 22 -0.216 2.907 -7.276 1.00 44.13 C ATOM 0 H LEU A 22 -2.974 2.078 -7.415 1.00 25.02 H new ATOM 0 HA LEU A 22 -2.613 0.990 -4.812 1.00 11.21 H new ATOM 0 HB2 LEU A 22 -2.173 3.734 -6.032 1.00 54.21 H new ATOM 0 HB3 LEU A 22 -1.733 3.343 -4.382 1.00 54.21 H new ATOM 0 HG LEU A 22 0.274 2.824 -5.202 1.00 30.13 H new ATOM 0 HD11 LEU A 22 0.546 0.564 -6.142 1.00 40.31 H new ATOM 0 HD12 LEU A 22 -0.583 0.576 -4.766 1.00 40.31 H new ATOM 0 HD13 LEU A 22 -1.208 0.477 -6.430 1.00 40.31 H new ATOM 0 HD21 LEU A 22 0.757 2.541 -7.602 1.00 44.13 H new ATOM 0 HD22 LEU A 22 -0.988 2.533 -7.948 1.00 44.13 H new ATOM 0 HD23 LEU A 22 -0.218 3.997 -7.293 1.00 44.13 H new ATOM 206 N THR A 23 -5.341 2.389 -5.170 1.00 74.21 N ATOM 207 CA THR A 23 -6.557 2.884 -4.538 1.00 50.44 C ATOM 208 C THR A 23 -7.079 1.896 -3.500 1.00 41.20 C ATOM 209 O THR A 23 -8.229 1.983 -3.070 1.00 2.02 O ATOM 210 CB THR A 23 -7.661 3.153 -5.577 1.00 31.30 C ATOM 211 OG1 THR A 23 -7.874 1.985 -6.378 1.00 44.02 O ATOM 212 CG2 THR A 23 -7.290 4.327 -6.470 1.00 71.14 C ATOM 0 H THR A 23 -5.476 2.014 -6.109 1.00 74.21 H new ATOM 0 HA THR A 23 -6.298 3.821 -4.045 1.00 50.44 H new ATOM 0 HB THR A 23 -8.579 3.400 -5.044 1.00 31.30 H new ATOM 0 HG1 THR A 23 -7.433 2.099 -7.246 1.00 44.02 H new ATOM 0 HG21 THR A 23 -8.085 4.498 -7.196 1.00 71.14 H new ATOM 0 HG22 THR A 23 -7.158 5.221 -5.860 1.00 71.14 H new ATOM 0 HG23 THR A 23 -6.361 4.105 -6.995 1.00 71.14 H new ATOM 220 N GLY A 24 -6.227 0.957 -3.102 1.00 61.03 N ATOM 221 CA GLY A 24 -6.622 -0.034 -2.118 1.00 41.32 C ATOM 222 C GLY A 24 -6.533 -1.449 -2.652 1.00 14.10 C ATOM 223 O GLY A 24 -7.501 -2.207 -2.584 1.00 21.11 O ATOM 0 H GLY A 24 -5.270 0.865 -3.443 1.00 61.03 H new ATOM 0 HA2 GLY A 24 -5.986 0.059 -1.238 1.00 41.32 H new ATOM 0 HA3 GLY A 24 -7.644 0.166 -1.796 1.00 41.32 H new ATOM 227 N TRP A 25 -5.371 -1.806 -3.186 1.00 1.31 N ATOM 228 CA TRP A 25 -5.160 -3.140 -3.736 1.00 23.52 C ATOM 229 C TRP A 25 -3.896 -3.772 -3.166 1.00 41.34 C ATOM 230 O TRP A 25 -3.142 -4.434 -3.881 1.00 50.34 O ATOM 231 CB TRP A 25 -5.069 -3.077 -5.262 1.00 73.24 C ATOM 232 CG TRP A 25 -3.668 -2.907 -5.767 1.00 62.23 C ATOM 233 CD1 TRP A 25 -2.785 -1.925 -5.418 1.00 71.32 C ATOM 234 CD2 TRP A 25 -2.990 -3.741 -6.713 1.00 65.14 C ATOM 235 NE1 TRP A 25 -1.600 -2.099 -6.090 1.00 1.01 N ATOM 236 CE2 TRP A 25 -1.700 -3.206 -6.890 1.00 15.21 C ATOM 237 CE3 TRP A 25 -3.348 -4.889 -7.425 1.00 61.21 C ATOM 238 CZ2 TRP A 25 -0.769 -3.780 -7.752 1.00 74.41 C ATOM 239 CZ3 TRP A 25 -2.423 -5.457 -8.279 1.00 23.31 C ATOM 240 CH2 TRP A 25 -1.146 -4.904 -8.436 1.00 33.05 C ATOM 0 H TRP A 25 -4.560 -1.190 -3.250 1.00 1.31 H new ATOM 0 HA TRP A 25 -6.012 -3.759 -3.454 1.00 23.52 H new ATOM 0 HB2 TRP A 25 -5.491 -3.990 -5.682 1.00 73.24 H new ATOM 0 HB3 TRP A 25 -5.680 -2.249 -5.621 1.00 73.24 H new ATOM 0 HD1 TRP A 25 -2.989 -1.129 -4.717 1.00 71.32 H new ATOM 0 HE1 TRP A 25 -0.778 -1.500 -6.007 1.00 1.01 H new ATOM 0 HE3 TRP A 25 -4.330 -5.324 -7.310 1.00 61.21 H new ATOM 0 HZ2 TRP A 25 0.215 -3.353 -7.876 1.00 74.41 H new ATOM 0 HZ3 TRP A 25 -2.689 -6.343 -8.836 1.00 23.31 H new ATOM 0 HH2 TRP A 25 -0.445 -5.374 -9.110 1.00 33.05 H new ATOM 251 N LEU A 26 -3.667 -3.564 -1.873 1.00 25.21 N ATOM 252 CA LEU A 26 -2.493 -4.113 -1.205 1.00 52.30 C ATOM 253 C LEU A 26 -2.820 -4.514 0.230 1.00 35.14 C ATOM 254 O LEU A 26 -3.810 -4.073 0.813 1.00 52.12 O ATOM 255 CB LEU A 26 -1.352 -3.094 -1.215 1.00 44.13 C ATOM 256 CG LEU A 26 -1.750 -1.640 -0.955 1.00 61.32 C ATOM 257 CD1 LEU A 26 -2.353 -1.020 -2.206 1.00 72.01 C ATOM 258 CD2 LEU A 26 -2.727 -1.554 0.209 1.00 54.42 C ATOM 0 H LEU A 26 -4.280 -3.019 -1.267 1.00 25.21 H new ATOM 0 HA LEU A 26 -2.180 -5.004 -1.749 1.00 52.30 H new ATOM 0 HB2 LEU A 26 -0.620 -3.390 -0.463 1.00 44.13 H new ATOM 0 HB3 LEU A 26 -0.853 -3.146 -2.183 1.00 44.13 H new ATOM 0 HG LEU A 26 -0.853 -1.079 -0.692 1.00 61.32 H new ATOM 0 HD11 LEU A 26 -2.630 0.014 -2.002 1.00 72.01 H new ATOM 0 HD12 LEU A 26 -1.622 -1.047 -3.014 1.00 72.01 H new ATOM 0 HD13 LEU A 26 -3.240 -1.582 -2.500 1.00 72.01 H new ATOM 0 HD21 LEU A 26 -2.999 -0.512 0.380 1.00 54.42 H new ATOM 0 HD22 LEU A 26 -3.623 -2.129 -0.025 1.00 54.42 H new ATOM 0 HD23 LEU A 26 -2.260 -1.959 1.107 1.00 54.42 H new ATOM 270 N PRO A 27 -1.967 -5.369 0.815 1.00 20.43 N ATOM 271 CA PRO A 27 -2.143 -5.846 2.189 1.00 65.20 C ATOM 272 C PRO A 27 -1.902 -4.748 3.219 1.00 54.23 C ATOM 273 O PRO A 27 -1.838 -3.565 2.879 1.00 64.45 O ATOM 274 CB PRO A 27 -1.086 -6.945 2.322 1.00 43.41 C ATOM 275 CG PRO A 27 -0.040 -6.586 1.323 1.00 52.01 C ATOM 276 CD PRO A 27 -0.766 -5.935 0.179 1.00 10.04 C ATOM 0 HA PRO A 27 -3.161 -6.190 2.373 1.00 65.20 H new ATOM 0 HB2 PRO A 27 -0.675 -6.979 3.331 1.00 43.41 H new ATOM 0 HB3 PRO A 27 -1.509 -7.928 2.117 1.00 43.41 H new ATOM 0 HG2 PRO A 27 0.696 -5.908 1.755 1.00 52.01 H new ATOM 0 HG3 PRO A 27 0.501 -7.471 0.989 1.00 52.01 H new ATOM 0 HD2 PRO A 27 -0.160 -5.162 -0.294 1.00 10.04 H new ATOM 0 HD3 PRO A 27 -1.024 -6.657 -0.596 1.00 10.04 H new ATOM 284 N THR A 28 -1.767 -5.144 4.481 1.00 35.34 N ATOM 285 CA THR A 28 -1.533 -4.194 5.561 1.00 24.31 C ATOM 286 C THR A 28 -0.301 -3.340 5.284 1.00 61.21 C ATOM 287 O THR A 28 -0.107 -2.296 5.905 1.00 2.51 O ATOM 288 CB THR A 28 -1.354 -4.911 6.912 1.00 70.41 C ATOM 289 OG1 THR A 28 -0.140 -5.671 6.907 1.00 4.24 O ATOM 290 CG2 THR A 28 -2.532 -5.832 7.197 1.00 4.54 C ATOM 0 H THR A 28 -1.816 -6.118 4.780 1.00 35.34 H new ATOM 0 HA THR A 28 -2.413 -3.552 5.613 1.00 24.31 H new ATOM 0 HB THR A 28 -1.306 -4.154 7.695 1.00 70.41 H new ATOM 0 HG1 THR A 28 -0.033 -6.122 7.770 1.00 4.24 H new ATOM 0 HG21 THR A 28 -2.383 -6.327 8.156 1.00 4.54 H new ATOM 0 HG22 THR A 28 -3.451 -5.247 7.229 1.00 4.54 H new ATOM 0 HG23 THR A 28 -2.606 -6.582 6.409 1.00 4.54 H new ATOM 298 N TRP A 29 0.527 -3.791 4.349 1.00 74.21 N ATOM 299 CA TRP A 29 1.741 -3.067 3.991 1.00 11.40 C ATOM 300 C TRP A 29 1.406 -1.770 3.260 1.00 34.51 C ATOM 301 O TRP A 29 1.291 -1.751 2.035 1.00 12.34 O ATOM 302 CB TRP A 29 2.642 -3.942 3.117 1.00 44.30 C ATOM 303 CG TRP A 29 3.120 -5.181 3.811 1.00 12.13 C ATOM 304 CD1 TRP A 29 2.374 -6.031 4.574 1.00 71.33 C ATOM 305 CD2 TRP A 29 4.452 -5.707 3.804 1.00 40.13 C ATOM 306 NE1 TRP A 29 3.162 -7.056 5.044 1.00 43.34 N ATOM 307 CE2 TRP A 29 4.440 -6.879 4.585 1.00 32.33 C ATOM 308 CE3 TRP A 29 5.652 -5.303 3.213 1.00 14.20 C ATOM 309 CZ2 TRP A 29 5.583 -7.648 4.789 1.00 63.23 C ATOM 310 CZ3 TRP A 29 6.786 -6.067 3.418 1.00 22.12 C ATOM 311 CH2 TRP A 29 6.744 -7.229 4.200 1.00 11.02 C ATOM 0 H TRP A 29 0.380 -4.654 3.825 1.00 74.21 H new ATOM 0 HA TRP A 29 2.270 -2.817 4.911 1.00 11.40 H new ATOM 0 HB2 TRP A 29 2.098 -4.226 2.216 1.00 44.30 H new ATOM 0 HB3 TRP A 29 3.505 -3.357 2.797 1.00 44.30 H new ATOM 0 HD1 TRP A 29 1.320 -5.916 4.779 1.00 71.33 H new ATOM 0 HE1 TRP A 29 2.846 -7.823 5.638 1.00 43.34 H new ATOM 0 HE3 TRP A 29 5.693 -4.410 2.607 1.00 14.20 H new ATOM 0 HZ2 TRP A 29 5.554 -8.544 5.391 1.00 63.23 H new ATOM 0 HZ3 TRP A 29 7.720 -5.763 2.968 1.00 22.12 H new ATOM 0 HH2 TRP A 29 7.647 -7.805 4.340 1.00 11.02 H new ATOM 322 N CYS A 30 1.252 -0.692 4.019 1.00 34.32 N ATOM 323 CA CYS A 30 0.930 0.609 3.443 1.00 60.10 C ATOM 324 C CYS A 30 1.479 1.738 4.309 1.00 61.01 C ATOM 325 O CYS A 30 0.744 2.419 5.024 1.00 32.43 O ATOM 326 CB CYS A 30 -0.584 0.760 3.287 1.00 70.31 C ATOM 327 SG CYS A 30 -1.081 2.040 2.111 1.00 61.41 S ATOM 0 H CYS A 30 1.345 -0.692 5.035 1.00 34.32 H new ATOM 0 HA CYS A 30 1.397 0.669 2.460 1.00 60.10 H new ATOM 0 HB2 CYS A 30 -1.002 -0.194 2.967 1.00 70.31 H new ATOM 0 HB3 CYS A 30 -1.018 0.988 4.261 1.00 70.31 H new ATOM 0 HG CYS A 30 -2.378 2.090 2.047 1.00 61.41 H new ATOM 333 N PRO A 31 2.803 1.943 4.245 1.00 32.53 N ATOM 334 CA PRO A 31 3.481 2.988 5.017 1.00 33.42 C ATOM 335 C PRO A 31 3.142 4.388 4.519 1.00 2.15 C ATOM 336 O PRO A 31 2.320 4.556 3.617 1.00 62.14 O ATOM 337 CB PRO A 31 4.965 2.686 4.796 1.00 51.55 C ATOM 338 CG PRO A 31 5.016 1.962 3.496 1.00 25.34 C ATOM 339 CD PRO A 31 3.741 1.168 3.414 1.00 4.11 C ATOM 0 HA PRO A 31 3.182 2.979 6.065 1.00 33.42 H new ATOM 0 HB2 PRO A 31 5.554 3.602 4.762 1.00 51.55 H new ATOM 0 HB3 PRO A 31 5.369 2.077 5.604 1.00 51.55 H new ATOM 0 HG2 PRO A 31 5.095 2.661 2.663 1.00 25.34 H new ATOM 0 HG3 PRO A 31 5.887 1.308 3.447 1.00 25.34 H new ATOM 0 HD2 PRO A 31 3.388 1.079 2.386 1.00 4.11 H new ATOM 0 HD3 PRO A 31 3.873 0.155 3.795 1.00 4.11 H new ATOM 347 N THR A 32 3.781 5.393 5.111 1.00 14.11 N ATOM 348 CA THR A 32 3.547 6.779 4.727 1.00 40.33 C ATOM 349 C THR A 32 4.646 7.287 3.801 1.00 4.02 C ATOM 350 O THR A 32 4.387 8.060 2.880 1.00 2.22 O ATOM 351 CB THR A 32 3.467 7.698 5.961 1.00 41.05 C ATOM 352 OG1 THR A 32 4.713 7.683 6.665 1.00 34.41 O ATOM 353 CG2 THR A 32 2.347 7.256 6.892 1.00 21.23 C ATOM 0 H THR A 32 4.465 5.272 5.858 1.00 14.11 H new ATOM 0 HA THR A 32 2.592 6.804 4.201 1.00 40.33 H new ATOM 0 HB THR A 32 3.256 8.711 5.619 1.00 41.05 H new ATOM 0 HG1 THR A 32 4.654 8.271 7.447 1.00 34.41 H new ATOM 0 HG21 THR A 32 2.309 7.919 7.756 1.00 21.23 H new ATOM 0 HG22 THR A 32 1.396 7.297 6.362 1.00 21.23 H new ATOM 0 HG23 THR A 32 2.533 6.235 7.226 1.00 21.23 H new ATOM 361 N SER A 33 5.875 6.846 4.052 1.00 32.04 N ATOM 362 CA SER A 33 7.014 7.258 3.241 1.00 14.42 C ATOM 363 C SER A 33 7.251 8.761 3.360 1.00 71.51 C ATOM 364 O SER A 33 6.579 9.448 4.130 1.00 43.12 O ATOM 365 CB SER A 33 6.789 6.881 1.776 1.00 15.22 C ATOM 366 OG SER A 33 7.983 7.016 1.024 1.00 54.20 O ATOM 0 H SER A 33 6.107 6.204 4.810 1.00 32.04 H new ATOM 0 HA SER A 33 7.897 6.737 3.611 1.00 14.42 H new ATOM 0 HB2 SER A 33 6.430 5.854 1.713 1.00 15.22 H new ATOM 0 HB3 SER A 33 6.013 7.516 1.349 1.00 15.22 H new ATOM 0 HG SER A 33 7.812 6.767 0.092 1.00 54.20 H new ATOM 372 N THR A 34 8.211 9.266 2.593 1.00 33.14 N ATOM 373 CA THR A 34 8.539 10.686 2.611 1.00 65.55 C ATOM 374 C THR A 34 8.000 11.391 1.372 1.00 30.00 C ATOM 375 O THR A 34 8.554 12.397 0.928 1.00 34.04 O ATOM 376 CB THR A 34 10.060 10.911 2.696 1.00 50.42 C ATOM 377 OG1 THR A 34 10.338 12.296 2.933 1.00 74.11 O ATOM 378 CG2 THR A 34 10.745 10.463 1.413 1.00 52.25 C ATOM 0 H THR A 34 8.776 8.712 1.950 1.00 33.14 H new ATOM 0 HA THR A 34 8.067 11.107 3.499 1.00 65.55 H new ATOM 0 HB THR A 34 10.448 10.317 3.523 1.00 50.42 H new ATOM 0 HG1 THR A 34 9.790 12.847 2.336 1.00 74.11 H new ATOM 0 HG21 THR A 34 11.819 10.631 1.496 1.00 52.25 H new ATOM 0 HG22 THR A 34 10.556 9.402 1.251 1.00 52.25 H new ATOM 0 HG23 THR A 34 10.352 11.034 0.572 1.00 52.25 H new ATOM 386 N SER A 35 6.915 10.858 0.817 1.00 55.52 N ATOM 387 CA SER A 35 6.304 11.435 -0.373 1.00 62.22 C ATOM 388 C SER A 35 5.165 12.378 0.004 1.00 2.35 C ATOM 389 O SER A 35 4.530 12.218 1.047 1.00 24.15 O ATOM 390 CB SER A 35 5.782 10.328 -1.292 1.00 41.03 C ATOM 391 OG SER A 35 4.560 10.706 -1.903 1.00 55.40 O ATOM 0 H SER A 35 6.442 10.028 1.173 1.00 55.52 H new ATOM 0 HA SER A 35 7.066 12.007 -0.902 1.00 62.22 H new ATOM 0 HB2 SER A 35 6.524 10.109 -2.060 1.00 41.03 H new ATOM 0 HB3 SER A 35 5.637 9.413 -0.718 1.00 41.03 H new ATOM 0 HG SER A 35 4.248 9.983 -2.486 1.00 55.40 H new ATOM 397 N HIS A 36 4.913 13.363 -0.853 1.00 63.34 N ATOM 398 CA HIS A 36 3.850 14.332 -0.611 1.00 1.41 C ATOM 399 C HIS A 36 3.761 15.337 -1.756 1.00 75.03 C ATOM 400 O HIS A 36 2.685 15.572 -2.307 1.00 0.02 O ATOM 401 CB HIS A 36 4.090 15.065 0.709 1.00 42.53 C ATOM 402 CG HIS A 36 5.505 15.524 0.891 1.00 52.01 C ATOM 403 ND1 HIS A 36 6.511 14.699 1.349 1.00 64.55 N ATOM 404 CD2 HIS A 36 6.080 16.729 0.672 1.00 12.13 C ATOM 405 CE1 HIS A 36 7.642 15.377 1.405 1.00 41.34 C ATOM 406 NE2 HIS A 36 7.409 16.612 0.999 1.00 62.55 N ATOM 0 H HIS A 36 5.430 13.511 -1.720 1.00 63.34 H new ATOM 0 HA HIS A 36 2.905 13.791 -0.551 1.00 1.41 H new ATOM 0 HB2 HIS A 36 3.427 15.929 0.761 1.00 42.53 H new ATOM 0 HB3 HIS A 36 3.821 14.406 1.535 1.00 42.53 H new ATOM 0 HD2 HIS A 36 5.586 17.618 0.308 1.00 12.13 H new ATOM 0 HE1 HIS A 36 8.596 14.988 1.728 1.00 41.34 H new ATOM 0 HE2 HIS A 36 8.103 17.357 0.938 1.00 62.55 H new ATOM 414 N LEU A 37 4.898 15.927 -2.109 1.00 50.13 N ATOM 415 CA LEU A 37 4.948 16.908 -3.187 1.00 1.44 C ATOM 416 C LEU A 37 5.597 16.314 -4.433 1.00 74.33 C ATOM 417 O LEU A 37 6.637 16.789 -4.892 1.00 3.21 O ATOM 418 CB LEU A 37 5.721 18.150 -2.738 1.00 24.54 C ATOM 419 CG LEU A 37 4.922 19.187 -1.948 1.00 61.32 C ATOM 420 CD1 LEU A 37 5.852 20.223 -1.335 1.00 14.22 C ATOM 421 CD2 LEU A 37 3.888 19.858 -2.840 1.00 12.42 C ATOM 0 H LEU A 37 5.797 15.743 -1.664 1.00 50.13 H new ATOM 0 HA LEU A 37 3.925 17.194 -3.433 1.00 1.44 H new ATOM 0 HB2 LEU A 37 6.564 17.828 -2.127 1.00 24.54 H new ATOM 0 HB3 LEU A 37 6.135 18.635 -3.622 1.00 24.54 H new ATOM 0 HG LEU A 37 4.398 18.675 -1.141 1.00 61.32 H new ATOM 0 HD11 LEU A 37 5.266 20.953 -0.777 1.00 14.22 H new ATOM 0 HD12 LEU A 37 6.553 19.730 -0.662 1.00 14.22 H new ATOM 0 HD13 LEU A 37 6.404 20.730 -2.126 1.00 14.22 H new ATOM 0 HD21 LEU A 37 3.329 20.593 -2.260 1.00 12.42 H new ATOM 0 HD22 LEU A 37 4.391 20.356 -3.669 1.00 12.42 H new ATOM 0 HD23 LEU A 37 3.202 19.106 -3.231 1.00 12.42 H new ATOM 433 N LYS A 38 4.978 15.273 -4.978 1.00 63.34 N ATOM 434 CA LYS A 38 5.492 14.614 -6.173 1.00 52.51 C ATOM 435 C LYS A 38 5.737 15.625 -7.288 1.00 3.44 C ATOM 436 O LYS A 38 5.094 16.674 -7.339 1.00 72.13 O ATOM 437 CB LYS A 38 4.512 13.540 -6.651 1.00 51.35 C ATOM 438 CG LYS A 38 4.805 12.159 -6.091 1.00 33.32 C ATOM 439 CD LYS A 38 3.541 11.325 -5.974 1.00 22.43 C ATOM 440 CE LYS A 38 2.619 11.860 -4.890 1.00 23.21 C ATOM 441 NZ LYS A 38 1.593 10.857 -4.489 1.00 51.20 N ATOM 0 H LYS A 38 4.118 14.866 -4.610 1.00 63.34 H new ATOM 0 HA LYS A 38 6.441 14.143 -5.917 1.00 52.51 H new ATOM 0 HB2 LYS A 38 3.500 13.831 -6.368 1.00 51.35 H new ATOM 0 HB3 LYS A 38 4.538 13.495 -7.740 1.00 51.35 H new ATOM 0 HG2 LYS A 38 5.520 11.648 -6.736 1.00 33.32 H new ATOM 0 HG3 LYS A 38 5.271 12.254 -5.110 1.00 33.32 H new ATOM 0 HD2 LYS A 38 3.017 11.321 -6.930 1.00 22.43 H new ATOM 0 HD3 LYS A 38 3.805 10.291 -5.751 1.00 22.43 H new ATOM 0 HE2 LYS A 38 3.209 12.144 -4.019 1.00 23.21 H new ATOM 0 HE3 LYS A 38 2.124 12.763 -5.247 1.00 23.21 H new ATOM 0 HZ1 LYS A 38 0.660 11.315 -4.440 1.00 51.20 H new ATOM 0 HZ2 LYS A 38 1.566 10.089 -5.190 1.00 51.20 H new ATOM 0 HZ3 LYS A 38 1.836 10.466 -3.556 1.00 51.20 H new ATOM 455 N GLU A 39 6.668 15.303 -8.179 1.00 14.04 N ATOM 456 CA GLU A 39 6.996 16.185 -9.294 1.00 12.25 C ATOM 457 C GLU A 39 5.739 16.580 -10.063 1.00 11.12 C ATOM 458 O GLU A 39 4.665 16.020 -9.847 1.00 51.23 O ATOM 459 CB GLU A 39 7.990 15.503 -10.237 1.00 53.53 C ATOM 460 CG GLU A 39 7.495 14.177 -10.789 1.00 65.10 C ATOM 461 CD GLU A 39 8.199 13.780 -12.072 1.00 12.42 C ATOM 462 OE1 GLU A 39 8.740 14.675 -12.755 1.00 45.11 O ATOM 463 OE2 GLU A 39 8.211 12.573 -12.392 1.00 52.52 O ATOM 0 H GLU A 39 7.209 14.439 -8.151 1.00 14.04 H new ATOM 0 HA GLU A 39 7.452 17.088 -8.888 1.00 12.25 H new ATOM 0 HB2 GLU A 39 8.208 16.174 -11.068 1.00 53.53 H new ATOM 0 HB3 GLU A 39 8.927 15.338 -9.706 1.00 53.53 H new ATOM 0 HG2 GLU A 39 7.644 13.398 -10.041 1.00 65.10 H new ATOM 0 HG3 GLU A 39 6.423 14.242 -10.972 1.00 65.10 H new ATOM 470 N ALA A 40 5.882 17.549 -10.961 1.00 2.54 N ATOM 471 CA ALA A 40 4.759 18.019 -11.763 1.00 31.04 C ATOM 472 C ALA A 40 4.199 16.898 -12.633 1.00 45.21 C ATOM 473 O ALA A 40 4.645 15.755 -12.549 1.00 24.45 O ATOM 474 CB ALA A 40 5.185 19.198 -12.626 1.00 1.02 C ATOM 0 H ALA A 40 6.764 18.024 -11.151 1.00 2.54 H new ATOM 0 HA ALA A 40 3.970 18.345 -11.085 1.00 31.04 H new ATOM 0 HB1 ALA A 40 4.337 19.539 -13.220 1.00 1.02 H new ATOM 0 HB2 ALA A 40 5.531 20.010 -11.987 1.00 1.02 H new ATOM 0 HB3 ALA A 40 5.993 18.890 -13.290 1.00 1.02 H new ATOM 480 N GLU A 41 3.219 17.236 -13.465 1.00 11.11 N ATOM 481 CA GLU A 41 2.597 16.256 -14.348 1.00 1.44 C ATOM 482 C GLU A 41 2.004 15.101 -13.548 1.00 50.13 C ATOM 483 O GLU A 41 2.076 13.944 -13.962 1.00 50.32 O ATOM 484 CB GLU A 41 3.619 15.723 -15.354 1.00 24.42 C ATOM 485 CG GLU A 41 4.094 16.766 -16.351 1.00 21.32 C ATOM 486 CD GLU A 41 3.236 16.812 -17.601 1.00 13.12 C ATOM 487 OE1 GLU A 41 2.028 16.511 -17.502 1.00 54.32 O ATOM 488 OE2 GLU A 41 3.773 17.149 -18.677 1.00 3.13 O ATOM 0 H GLU A 41 2.839 18.179 -13.546 1.00 11.11 H new ATOM 0 HA GLU A 41 1.790 16.752 -14.888 1.00 1.44 H new ATOM 0 HB2 GLU A 41 4.480 15.333 -14.812 1.00 24.42 H new ATOM 0 HB3 GLU A 41 3.179 14.887 -15.898 1.00 24.42 H new ATOM 0 HG2 GLU A 41 4.089 17.747 -15.875 1.00 21.32 H new ATOM 0 HG3 GLU A 41 5.126 16.553 -16.631 1.00 21.32 H new ATOM 495 N GLU A 42 1.418 15.424 -12.399 1.00 50.34 N ATOM 496 CA GLU A 42 0.814 14.413 -11.539 1.00 20.11 C ATOM 497 C GLU A 42 -0.706 14.547 -11.528 1.00 60.34 C ATOM 498 O GLU A 42 -1.268 15.315 -10.747 1.00 52.13 O ATOM 499 CB GLU A 42 1.358 14.531 -10.114 1.00 31.20 C ATOM 500 CG GLU A 42 1.364 15.954 -9.581 1.00 12.55 C ATOM 501 CD GLU A 42 1.124 16.018 -8.085 1.00 64.42 C ATOM 502 OE1 GLU A 42 -0.014 15.733 -7.656 1.00 50.31 O ATOM 503 OE2 GLU A 42 2.072 16.351 -7.345 1.00 45.15 O ATOM 0 H GLU A 42 1.349 16.377 -12.043 1.00 50.34 H new ATOM 0 HA GLU A 42 1.073 13.432 -11.938 1.00 20.11 H new ATOM 0 HB2 GLU A 42 0.758 13.907 -9.452 1.00 31.20 H new ATOM 0 HB3 GLU A 42 2.374 14.138 -10.088 1.00 31.20 H new ATOM 0 HG2 GLU A 42 2.322 16.420 -9.812 1.00 12.55 H new ATOM 0 HG3 GLU A 42 0.596 16.533 -10.093 1.00 12.55 H new ATOM 510 N LYS A 43 -1.368 13.793 -12.399 1.00 34.34 N ATOM 511 CA LYS A 43 -2.822 13.825 -12.491 1.00 20.22 C ATOM 512 C LYS A 43 -3.323 15.250 -12.707 1.00 75.33 C ATOM 513 O LYS A 43 -3.378 15.700 -13.850 1.00 40.14 O ATOM 514 CB LYS A 43 -3.447 13.241 -11.222 1.00 53.23 C ATOM 515 CG LYS A 43 -4.965 13.280 -11.217 1.00 13.30 C ATOM 516 CD LYS A 43 -5.491 14.379 -10.310 1.00 50.52 C ATOM 517 CE LYS A 43 -6.813 13.987 -9.667 1.00 52.22 C ATOM 518 NZ LYS A 43 -7.932 13.996 -10.650 1.00 75.42 N ATOM 0 H LYS A 43 -0.919 13.151 -13.052 1.00 34.34 H new ATOM 0 HA LYS A 43 -3.120 13.220 -13.347 1.00 20.22 H new ATOM 0 HB2 LYS A 43 -3.118 12.208 -11.108 1.00 53.23 H new ATOM 0 HB3 LYS A 43 -3.075 13.791 -10.358 1.00 53.23 H new ATOM 0 HG2 LYS A 43 -5.329 13.439 -12.232 1.00 13.30 H new ATOM 0 HG3 LYS A 43 -5.354 12.317 -10.886 1.00 13.30 H new ATOM 0 HD2 LYS A 43 -4.757 14.593 -9.533 1.00 50.52 H new ATOM 0 HD3 LYS A 43 -5.623 15.295 -10.886 1.00 50.52 H new ATOM 0 HE2 LYS A 43 -6.723 12.993 -9.228 1.00 52.22 H new ATOM 0 HE3 LYS A 43 -7.039 14.676 -8.853 1.00 52.22 H new ATOM 0 HZ1 LYS A 43 -8.815 13.724 -10.173 1.00 75.42 H new ATOM 0 HZ2 LYS A 43 -8.035 14.950 -11.050 1.00 75.42 H new ATOM 0 HZ3 LYS A 43 -7.728 13.320 -11.414 1.00 75.42 H new TER 532 LYS A 43