USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 290 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 5 THR OG1 : rot 28:sc= 0.284 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0762 X(o=-0.076,f=-0.34) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 GLN : amide:sc= -1.39 X(o=-1.4,f=-1.3) USER MOD Single : A 29 GLN : amide:sc= -1.43 K(o=-1.4,f=-4.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 57 N THR A 5 6.036 -7.672 3.883 1.00 71.10 N ATOM 58 CA THR A 5 6.919 -7.738 5.041 1.00 52.34 C ATOM 59 C THR A 5 6.445 -8.792 6.034 1.00 23.22 C ATOM 60 O THR A 5 7.238 -9.331 6.806 1.00 62.04 O ATOM 61 CB THR A 5 7.008 -6.377 5.757 1.00 40.01 C ATOM 62 OG1 THR A 5 7.138 -5.324 4.795 1.00 73.42 O ATOM 63 CG2 THR A 5 8.191 -6.345 6.713 1.00 33.42 C ATOM 0 HA THR A 5 7.907 -8.011 4.670 1.00 52.34 H new ATOM 0 HB THR A 5 6.093 -6.233 6.331 1.00 40.01 H new ATOM 0 HG1 THR A 5 6.712 -5.594 3.955 1.00 73.42 H new ATOM 0 HG21 THR A 5 8.233 -5.374 7.207 1.00 33.42 H new ATOM 0 HG22 THR A 5 8.075 -7.128 7.462 1.00 33.42 H new ATOM 0 HG23 THR A 5 9.113 -6.509 6.156 1.00 33.42 H new ATOM 71 N GLU A 6 5.148 -9.082 6.009 1.00 21.22 N ATOM 72 CA GLU A 6 4.570 -10.073 6.909 1.00 21.23 C ATOM 73 C GLU A 6 4.913 -11.488 6.453 1.00 62.31 C ATOM 74 O GLU A 6 5.305 -12.334 7.258 1.00 50.14 O ATOM 75 CB GLU A 6 3.051 -9.903 6.983 1.00 62.52 C ATOM 76 CG GLU A 6 2.365 -10.937 7.860 1.00 21.10 C ATOM 77 CD GLU A 6 2.937 -10.983 9.264 1.00 70.24 C ATOM 78 OE1 GLU A 6 3.552 -9.983 9.687 1.00 3.33 O ATOM 79 OE2 GLU A 6 2.769 -12.021 9.938 1.00 15.45 O ATOM 0 H GLU A 6 4.478 -8.645 5.376 1.00 21.22 H new ATOM 0 HA GLU A 6 4.994 -9.917 7.901 1.00 21.23 H new ATOM 0 HB2 GLU A 6 2.823 -8.907 7.364 1.00 62.52 H new ATOM 0 HB3 GLU A 6 2.638 -9.961 5.976 1.00 62.52 H new ATOM 0 HG2 GLU A 6 1.299 -10.714 7.913 1.00 21.10 H new ATOM 0 HG3 GLU A 6 2.462 -11.920 7.400 1.00 21.10 H new ATOM 86 N TYR A 7 4.763 -11.738 5.157 1.00 34.30 N ATOM 87 CA TYR A 7 5.053 -13.051 4.593 1.00 23.10 C ATOM 88 C TYR A 7 6.457 -13.510 4.975 1.00 3.43 C ATOM 89 O TYR A 7 6.639 -14.598 5.519 1.00 23.22 O ATOM 90 CB TYR A 7 4.912 -13.018 3.070 1.00 5.23 C ATOM 91 CG TYR A 7 5.179 -14.351 2.408 1.00 14.22 C ATOM 92 CD1 TYR A 7 4.320 -15.427 2.598 1.00 44.22 C ATOM 93 CD2 TYR A 7 6.288 -14.534 1.592 1.00 3.21 C ATOM 94 CE1 TYR A 7 4.560 -16.647 1.995 1.00 3.55 C ATOM 95 CE2 TYR A 7 6.535 -15.750 0.984 1.00 3.35 C ATOM 96 CZ TYR A 7 5.669 -16.803 1.190 1.00 72.04 C ATOM 97 OH TYR A 7 5.910 -18.016 0.587 1.00 65.13 O ATOM 0 H TYR A 7 4.442 -11.049 4.477 1.00 34.30 H new ATOM 0 HA TYR A 7 4.334 -13.761 5.002 1.00 23.10 H new ATOM 0 HB2 TYR A 7 3.905 -12.690 2.814 1.00 5.23 H new ATOM 0 HB3 TYR A 7 5.601 -12.277 2.666 1.00 5.23 H new ATOM 0 HD1 TYR A 7 3.450 -15.308 3.227 1.00 44.22 H new ATOM 0 HD2 TYR A 7 6.969 -13.712 1.430 1.00 3.21 H new ATOM 0 HE1 TYR A 7 3.883 -17.474 2.153 1.00 3.55 H new ATOM 0 HE2 TYR A 7 7.401 -15.875 0.351 1.00 3.35 H new ATOM 0 HH TYR A 7 6.730 -17.959 0.053 1.00 65.13 H new ATOM 107 N GLU A 8 7.446 -12.669 4.686 1.00 22.45 N ATOM 108 CA GLU A 8 8.834 -12.988 5.000 1.00 63.14 C ATOM 109 C GLU A 8 9.002 -13.288 6.487 1.00 53.45 C ATOM 110 O GLU A 8 9.680 -14.242 6.866 1.00 52.13 O ATOM 111 CB GLU A 8 9.750 -11.831 4.595 1.00 62.11 C ATOM 112 CG GLU A 8 9.640 -11.452 3.128 1.00 61.34 C ATOM 113 CD GLU A 8 10.466 -10.230 2.777 1.00 1.21 C ATOM 114 OE1 GLU A 8 11.399 -9.905 3.540 1.00 2.25 O ATOM 115 OE2 GLU A 8 10.179 -9.598 1.739 1.00 72.45 O ATOM 0 H GLU A 8 7.312 -11.764 4.236 1.00 22.45 H new ATOM 0 HA GLU A 8 9.112 -13.878 4.435 1.00 63.14 H new ATOM 0 HB2 GLU A 8 9.512 -10.960 5.205 1.00 62.11 H new ATOM 0 HB3 GLU A 8 10.783 -12.102 4.815 1.00 62.11 H new ATOM 0 HG2 GLU A 8 9.963 -12.293 2.514 1.00 61.34 H new ATOM 0 HG3 GLU A 8 8.595 -11.262 2.883 1.00 61.34 H new ATOM 122 N ALA A 9 8.379 -12.464 7.324 1.00 71.44 N ATOM 123 CA ALA A 9 8.457 -12.641 8.768 1.00 21.14 C ATOM 124 C ALA A 9 7.921 -14.007 9.184 1.00 2.12 C ATOM 125 O ALA A 9 8.239 -14.508 10.263 1.00 3.22 O ATOM 126 CB ALA A 9 7.692 -11.534 9.478 1.00 42.53 C ATOM 0 H ALA A 9 7.815 -11.668 7.026 1.00 71.44 H new ATOM 0 HA ALA A 9 9.506 -12.587 9.059 1.00 21.14 H new ATOM 0 HB1 ALA A 9 7.759 -11.679 10.556 1.00 42.53 H new ATOM 0 HB2 ALA A 9 8.122 -10.568 9.215 1.00 42.53 H new ATOM 0 HB3 ALA A 9 6.646 -11.561 9.173 1.00 42.53 H new ATOM 132 N CYS A 10 7.106 -14.605 8.322 1.00 14.32 N ATOM 133 CA CYS A 10 6.524 -15.912 8.600 1.00 71.31 C ATOM 134 C CYS A 10 7.431 -17.030 8.092 1.00 13.14 C ATOM 135 O CYS A 10 7.686 -18.005 8.799 1.00 3.12 O ATOM 136 CB CYS A 10 5.143 -16.027 7.952 1.00 72.41 C ATOM 137 SG CYS A 10 4.406 -17.690 8.063 1.00 54.42 S ATOM 0 H CYS A 10 6.834 -14.205 7.424 1.00 14.32 H new ATOM 0 HA CYS A 10 6.421 -16.014 9.680 1.00 71.31 H new ATOM 0 HB2 CYS A 10 4.471 -15.311 8.425 1.00 72.41 H new ATOM 0 HB3 CYS A 10 5.221 -15.745 6.902 1.00 72.41 H new ATOM 142 N ARG A 11 7.914 -16.880 6.863 1.00 33.34 N ATOM 143 CA ARG A 11 8.791 -17.877 6.261 1.00 50.43 C ATOM 144 C ARG A 11 10.122 -17.949 7.003 1.00 21.21 C ATOM 145 O ARG A 11 10.811 -18.969 6.967 1.00 74.14 O ATOM 146 CB ARG A 11 9.034 -17.548 4.787 1.00 62.14 C ATOM 147 CG ARG A 11 7.817 -17.770 3.904 1.00 32.12 C ATOM 148 CD ARG A 11 7.632 -19.242 3.570 1.00 31.10 C ATOM 149 NE ARG A 11 8.532 -19.679 2.507 1.00 65.24 N ATOM 150 CZ ARG A 11 8.787 -20.955 2.237 1.00 54.20 C ATOM 151 NH1 ARG A 11 8.211 -21.914 2.949 1.00 51.21 N ATOM 152 NH2 ARG A 11 9.618 -21.273 1.253 1.00 31.30 N ATOM 0 H ARG A 11 7.713 -16.078 6.265 1.00 33.34 H new ATOM 0 HA ARG A 11 8.301 -18.848 6.334 1.00 50.43 H new ATOM 0 HB2 ARG A 11 9.348 -16.508 4.703 1.00 62.14 H new ATOM 0 HB3 ARG A 11 9.857 -18.160 4.418 1.00 62.14 H new ATOM 0 HG2 ARG A 11 6.927 -17.396 4.409 1.00 32.12 H new ATOM 0 HG3 ARG A 11 7.925 -17.198 2.983 1.00 32.12 H new ATOM 0 HD2 ARG A 11 7.808 -19.841 4.463 1.00 31.10 H new ATOM 0 HD3 ARG A 11 6.600 -19.418 3.266 1.00 31.10 H new ATOM 0 HE ARG A 11 8.990 -18.966 1.940 1.00 65.24 H new ATOM 0 HH11 ARG A 11 7.571 -21.673 3.706 1.00 51.21 H new ATOM 0 HH12 ARG A 11 8.408 -22.893 2.740 1.00 51.21 H new ATOM 0 HH21 ARG A 11 10.062 -20.538 0.703 1.00 31.30 H new ATOM 0 HH22 ARG A 11 9.813 -22.253 1.047 1.00 31.30 H new ATOM 166 N VAL A 12 10.479 -16.860 7.676 1.00 12.30 N ATOM 167 CA VAL A 12 11.727 -16.800 8.428 1.00 53.45 C ATOM 168 C VAL A 12 11.537 -17.314 9.850 1.00 60.51 C ATOM 169 O VAL A 12 12.367 -18.064 10.365 1.00 35.14 O ATOM 170 CB VAL A 12 12.280 -15.363 8.483 1.00 60.23 C ATOM 171 CG1 VAL A 12 13.557 -15.314 9.308 1.00 14.04 C ATOM 172 CG2 VAL A 12 12.523 -14.832 7.078 1.00 11.02 C ATOM 0 H VAL A 12 9.921 -16.007 7.716 1.00 12.30 H new ATOM 0 HA VAL A 12 12.442 -17.437 7.907 1.00 53.45 H new ATOM 0 HB VAL A 12 11.539 -14.725 8.965 1.00 60.23 H new ATOM 0 HG11 VAL A 12 13.933 -14.291 9.336 1.00 14.04 H new ATOM 0 HG12 VAL A 12 13.348 -15.651 10.323 1.00 14.04 H new ATOM 0 HG13 VAL A 12 14.307 -15.964 8.857 1.00 14.04 H new ATOM 0 HG21 VAL A 12 12.913 -13.816 7.136 1.00 11.02 H new ATOM 0 HG22 VAL A 12 13.245 -15.470 6.568 1.00 11.02 H new ATOM 0 HG23 VAL A 12 11.585 -14.829 6.523 1.00 11.02 H new ATOM 182 N ARG A 13 10.439 -16.908 10.479 1.00 5.52 N ATOM 183 CA ARG A 13 10.141 -17.327 11.843 1.00 33.21 C ATOM 184 C ARG A 13 9.715 -18.792 11.880 1.00 21.02 C ATOM 185 O ARG A 13 9.949 -19.493 12.865 1.00 2.03 O ATOM 186 CB ARG A 13 9.039 -16.450 12.440 1.00 51.54 C ATOM 187 CG ARG A 13 7.647 -16.793 11.936 1.00 73.33 C ATOM 188 CD ARG A 13 6.952 -17.788 12.853 1.00 0.40 C ATOM 189 NE ARG A 13 6.145 -17.121 13.871 1.00 32.14 N ATOM 190 CZ ARG A 13 5.240 -17.746 14.617 1.00 4.13 C ATOM 191 NH1 ARG A 13 5.029 -19.045 14.460 1.00 64.35 N ATOM 192 NH2 ARG A 13 4.545 -17.071 15.524 1.00 43.33 N ATOM 0 H ARG A 13 9.741 -16.289 10.066 1.00 5.52 H new ATOM 0 HA ARG A 13 11.048 -17.214 12.437 1.00 33.21 H new ATOM 0 HB2 ARG A 13 9.057 -16.547 13.526 1.00 51.54 H new ATOM 0 HB3 ARG A 13 9.252 -15.406 12.210 1.00 51.54 H new ATOM 0 HG2 ARG A 13 7.050 -15.884 11.865 1.00 73.33 H new ATOM 0 HG3 ARG A 13 7.715 -17.209 10.931 1.00 73.33 H new ATOM 0 HD2 ARG A 13 6.317 -18.445 12.260 1.00 0.40 H new ATOM 0 HD3 ARG A 13 7.698 -18.418 13.337 1.00 0.40 H new ATOM 0 HE ARG A 13 6.283 -16.121 14.017 1.00 32.14 H new ATOM 0 HH11 ARG A 13 5.562 -19.568 13.765 1.00 64.35 H new ATOM 0 HH12 ARG A 13 4.334 -19.522 15.034 1.00 64.35 H new ATOM 0 HH21 ARG A 13 4.705 -16.071 15.649 1.00 43.33 H new ATOM 0 HH22 ARG A 13 3.851 -17.552 16.096 1.00 43.33 H new ATOM 206 N CYS A 14 9.088 -19.248 10.801 1.00 22.21 N ATOM 207 CA CYS A 14 8.629 -20.629 10.709 1.00 15.34 C ATOM 208 C CYS A 14 9.787 -21.567 10.383 1.00 74.13 C ATOM 209 O CYS A 14 10.012 -22.556 11.079 1.00 35.42 O ATOM 210 CB CYS A 14 7.539 -20.756 9.643 1.00 15.53 C ATOM 211 SG CYS A 14 6.569 -22.294 9.751 1.00 15.31 S ATOM 0 H CYS A 14 8.886 -18.681 9.978 1.00 22.21 H new ATOM 0 HA CYS A 14 8.216 -20.914 11.677 1.00 15.34 H new ATOM 0 HB2 CYS A 14 6.862 -19.906 9.727 1.00 15.53 H new ATOM 0 HB3 CYS A 14 8.001 -20.699 8.657 1.00 15.53 H new ATOM 216 N GLN A 15 10.517 -21.248 9.319 1.00 23.32 N ATOM 217 CA GLN A 15 11.652 -22.063 8.900 1.00 34.02 C ATOM 218 C GLN A 15 12.609 -22.303 10.063 1.00 13.21 C ATOM 219 O GLN A 15 13.244 -23.354 10.152 1.00 54.24 O ATOM 220 CB GLN A 15 12.393 -21.388 7.745 1.00 12.51 C ATOM 221 CG GLN A 15 13.171 -20.150 8.162 1.00 21.24 C ATOM 222 CD GLN A 15 14.000 -19.573 7.032 1.00 73.13 C ATOM 223 OE1 GLN A 15 13.575 -19.567 5.876 1.00 62.21 O ATOM 224 NE2 GLN A 15 15.190 -19.083 7.360 1.00 74.23 N ATOM 0 H GLN A 15 10.343 -20.432 8.732 1.00 23.32 H new ATOM 0 HA GLN A 15 11.270 -23.027 8.563 1.00 34.02 H new ATOM 0 HB2 GLN A 15 13.081 -22.105 7.297 1.00 12.51 H new ATOM 0 HB3 GLN A 15 11.673 -21.112 6.974 1.00 12.51 H new ATOM 0 HG2 GLN A 15 12.475 -19.392 8.520 1.00 21.24 H new ATOM 0 HG3 GLN A 15 13.826 -20.401 8.996 1.00 21.24 H new ATOM 0 HE21 GLN A 15 15.502 -19.109 8.331 1.00 74.23 H new ATOM 0 HE22 GLN A 15 15.792 -18.681 6.641 1.00 74.23 H new ATOM 233 N VAL A 16 12.708 -21.321 10.954 1.00 51.24 N ATOM 234 CA VAL A 16 13.587 -21.425 12.112 1.00 62.21 C ATOM 235 C VAL A 16 12.869 -22.072 13.291 1.00 52.02 C ATOM 236 O VAL A 16 13.499 -22.663 14.167 1.00 45.03 O ATOM 237 CB VAL A 16 14.115 -20.044 12.542 1.00 43.30 C ATOM 238 CG1 VAL A 16 12.983 -19.183 13.082 1.00 60.41 C ATOM 239 CG2 VAL A 16 15.221 -20.195 13.576 1.00 51.31 C ATOM 0 H VAL A 16 12.190 -20.444 10.895 1.00 51.24 H new ATOM 0 HA VAL A 16 14.428 -22.051 11.815 1.00 62.21 H new ATOM 0 HB VAL A 16 14.532 -19.546 11.667 1.00 43.30 H new ATOM 0 HG11 VAL A 16 13.376 -18.211 13.381 1.00 60.41 H new ATOM 0 HG12 VAL A 16 12.228 -19.047 12.308 1.00 60.41 H new ATOM 0 HG13 VAL A 16 12.533 -19.673 13.945 1.00 60.41 H new ATOM 0 HG21 VAL A 16 15.583 -19.209 13.869 1.00 51.31 H new ATOM 0 HG22 VAL A 16 14.832 -20.714 14.452 1.00 51.31 H new ATOM 0 HG23 VAL A 16 16.042 -20.771 13.149 1.00 51.31 H new ATOM 249 N ALA A 17 11.545 -21.956 13.306 1.00 71.04 N ATOM 250 CA ALA A 17 10.740 -22.532 14.376 1.00 54.34 C ATOM 251 C ALA A 17 10.642 -24.047 14.235 1.00 51.13 C ATOM 252 O ALA A 17 10.682 -24.775 15.226 1.00 43.11 O ATOM 253 CB ALA A 17 9.351 -21.910 14.384 1.00 0.21 C ATOM 0 H ALA A 17 11.007 -21.468 12.589 1.00 71.04 H new ATOM 0 HA ALA A 17 11.230 -22.313 15.324 1.00 54.34 H new ATOM 0 HB1 ALA A 17 8.760 -22.349 15.188 1.00 0.21 H new ATOM 0 HB2 ALA A 17 9.435 -20.835 14.541 1.00 0.21 H new ATOM 0 HB3 ALA A 17 8.862 -22.100 13.429 1.00 0.21 H new ATOM 259 N GLU A 18 10.513 -24.515 12.997 1.00 54.50 N ATOM 260 CA GLU A 18 10.407 -25.944 12.728 1.00 5.12 C ATOM 261 C GLU A 18 11.059 -26.296 11.394 1.00 2.01 C ATOM 262 O GLU A 18 10.958 -25.545 10.423 1.00 0.25 O ATOM 263 CB GLU A 18 8.940 -26.378 12.722 1.00 41.32 C ATOM 264 CG GLU A 18 8.417 -26.776 14.092 1.00 63.24 C ATOM 265 CD GLU A 18 7.885 -25.595 14.879 1.00 2.14 C ATOM 266 OE1 GLU A 18 7.852 -24.478 14.322 1.00 12.40 O ATOM 267 OE2 GLU A 18 7.503 -25.787 16.052 1.00 13.04 O ATOM 0 H GLU A 18 10.479 -23.925 12.165 1.00 54.50 H new ATOM 0 HA GLU A 18 10.932 -26.477 13.521 1.00 5.12 H new ATOM 0 HB2 GLU A 18 8.330 -25.563 12.333 1.00 41.32 H new ATOM 0 HB3 GLU A 18 8.822 -27.219 12.039 1.00 41.32 H new ATOM 0 HG2 GLU A 18 7.625 -27.515 13.974 1.00 63.24 H new ATOM 0 HG3 GLU A 18 9.217 -27.254 14.657 1.00 63.24 H new ATOM 274 N HIS A 19 11.729 -27.444 11.354 1.00 52.41 N ATOM 275 CA HIS A 19 12.398 -27.896 10.139 1.00 33.23 C ATOM 276 C HIS A 19 11.791 -29.204 9.640 1.00 21.23 C ATOM 277 O HIS A 19 11.642 -30.160 10.400 1.00 71.42 O ATOM 278 CB HIS A 19 13.894 -28.079 10.394 1.00 42.13 C ATOM 279 CG HIS A 19 14.740 -27.862 9.177 1.00 74.14 C ATOM 280 ND1 HIS A 19 15.228 -28.896 8.406 1.00 43.32 N ATOM 281 CD2 HIS A 19 15.181 -26.721 8.597 1.00 22.32 C ATOM 282 CE1 HIS A 19 15.935 -28.400 7.406 1.00 64.20 C ATOM 283 NE2 HIS A 19 15.922 -27.083 7.499 1.00 41.30 N ATOM 0 H HIS A 19 11.823 -28.077 12.148 1.00 52.41 H new ATOM 0 HA HIS A 19 12.258 -27.135 9.371 1.00 33.23 H new ATOM 0 HB2 HIS A 19 14.209 -27.385 11.174 1.00 42.13 H new ATOM 0 HB3 HIS A 19 14.069 -29.086 10.773 1.00 42.13 H new ATOM 0 HD2 HIS A 19 14.986 -25.714 8.935 1.00 22.32 H new ATOM 0 HE1 HIS A 19 16.438 -28.974 6.642 1.00 64.20 H new ATOM 0 HE2 HIS A 19 16.387 -26.439 6.859 1.00 41.30 H new ATOM 291 N GLY A 20 11.442 -29.238 8.358 1.00 62.14 N ATOM 292 CA GLY A 20 10.855 -30.433 7.780 1.00 40.11 C ATOM 293 C GLY A 20 10.259 -30.181 6.409 1.00 33.22 C ATOM 294 O GLY A 20 10.505 -29.141 5.799 1.00 54.15 O ATOM 0 H GLY A 20 11.555 -28.459 7.709 1.00 62.14 H new ATOM 0 HA2 GLY A 20 11.617 -31.209 7.705 1.00 40.11 H new ATOM 0 HA3 GLY A 20 10.080 -30.812 8.446 1.00 40.11 H new ATOM 298 N VAL A 21 9.473 -31.137 5.923 1.00 41.23 N ATOM 299 CA VAL A 21 8.840 -31.014 4.615 1.00 63.31 C ATOM 300 C VAL A 21 7.327 -30.881 4.747 1.00 63.12 C ATOM 301 O VAL A 21 6.678 -30.234 3.926 1.00 10.01 O ATOM 302 CB VAL A 21 9.162 -32.226 3.720 1.00 12.01 C ATOM 303 CG1 VAL A 21 8.505 -33.484 4.268 1.00 41.11 C ATOM 304 CG2 VAL A 21 8.719 -31.963 2.289 1.00 75.32 C ATOM 0 H VAL A 21 9.260 -32.005 6.415 1.00 41.23 H new ATOM 0 HA VAL A 21 9.242 -30.113 4.152 1.00 63.31 H new ATOM 0 HB VAL A 21 10.241 -32.380 3.720 1.00 12.01 H new ATOM 0 HG11 VAL A 21 8.744 -34.330 3.623 1.00 41.11 H new ATOM 0 HG12 VAL A 21 8.876 -33.679 5.274 1.00 41.11 H new ATOM 0 HG13 VAL A 21 7.424 -33.346 4.300 1.00 41.11 H new ATOM 0 HG21 VAL A 21 8.954 -32.829 1.670 1.00 75.32 H new ATOM 0 HG22 VAL A 21 7.644 -31.783 2.268 1.00 75.32 H new ATOM 0 HG23 VAL A 21 9.241 -31.088 1.902 1.00 75.32 H new ATOM 314 N GLU A 22 6.773 -31.498 5.786 1.00 53.32 N ATOM 315 CA GLU A 22 5.335 -31.448 6.025 1.00 41.34 C ATOM 316 C GLU A 22 4.949 -30.163 6.753 1.00 71.52 C ATOM 317 O GLU A 22 3.910 -29.566 6.470 1.00 4.45 O ATOM 318 CB GLU A 22 4.888 -32.663 6.840 1.00 65.23 C ATOM 319 CG GLU A 22 5.263 -33.992 6.206 1.00 61.24 C ATOM 320 CD GLU A 22 4.231 -34.472 5.204 1.00 33.30 C ATOM 321 OE1 GLU A 22 3.196 -35.022 5.637 1.00 51.41 O ATOM 322 OE2 GLU A 22 4.457 -34.299 3.988 1.00 23.44 O ATOM 0 H GLU A 22 7.297 -32.038 6.475 1.00 53.32 H new ATOM 0 HA GLU A 22 4.831 -31.463 5.058 1.00 41.34 H new ATOM 0 HB2 GLU A 22 5.331 -32.606 7.834 1.00 65.23 H new ATOM 0 HB3 GLU A 22 3.807 -32.625 6.971 1.00 65.23 H new ATOM 0 HG2 GLU A 22 6.228 -33.894 5.709 1.00 61.24 H new ATOM 0 HG3 GLU A 22 5.382 -34.743 6.988 1.00 61.24 H new ATOM 329 N ARG A 23 5.792 -29.746 7.691 1.00 20.15 N ATOM 330 CA ARG A 23 5.539 -28.534 8.462 1.00 71.51 C ATOM 331 C ARG A 23 5.794 -27.290 7.617 1.00 51.31 C ATOM 332 O ARG A 23 5.073 -26.298 7.724 1.00 41.04 O ATOM 333 CB ARG A 23 6.421 -28.505 9.711 1.00 21.33 C ATOM 334 CG ARG A 23 6.100 -29.605 10.710 1.00 72.54 C ATOM 335 CD ARG A 23 4.916 -29.232 11.588 1.00 23.04 C ATOM 336 NE ARG A 23 4.580 -30.293 12.534 1.00 70.45 N ATOM 337 CZ ARG A 23 3.607 -30.196 13.433 1.00 41.43 C ATOM 338 NH1 ARG A 23 2.878 -29.091 13.508 1.00 2.41 N ATOM 339 NH2 ARG A 23 3.361 -31.205 14.258 1.00 3.24 N ATOM 0 H ARG A 23 6.656 -30.229 7.936 1.00 20.15 H new ATOM 0 HA ARG A 23 4.492 -28.538 8.765 1.00 71.51 H new ATOM 0 HB2 ARG A 23 7.465 -28.593 9.410 1.00 21.33 H new ATOM 0 HB3 ARG A 23 6.311 -27.538 10.201 1.00 21.33 H new ATOM 0 HG2 ARG A 23 5.882 -30.530 10.176 1.00 72.54 H new ATOM 0 HG3 ARG A 23 6.972 -29.796 11.335 1.00 72.54 H new ATOM 0 HD2 ARG A 23 5.145 -28.317 12.135 1.00 23.04 H new ATOM 0 HD3 ARG A 23 4.051 -29.020 10.959 1.00 23.04 H new ATOM 0 HE ARG A 23 5.123 -31.156 12.503 1.00 70.45 H new ATOM 0 HH11 ARG A 23 3.064 -28.313 12.875 1.00 2.41 H new ATOM 0 HH12 ARG A 23 2.131 -29.019 14.199 1.00 2.41 H new ATOM 0 HH21 ARG A 23 3.919 -32.057 14.203 1.00 3.24 H new ATOM 0 HH22 ARG A 23 2.614 -31.129 14.948 1.00 3.24 H new ATOM 353 N GLN A 24 6.824 -27.350 6.779 1.00 72.40 N ATOM 354 CA GLN A 24 7.174 -26.228 5.917 1.00 10.52 C ATOM 355 C GLN A 24 6.135 -26.041 4.817 1.00 55.01 C ATOM 356 O GLN A 24 5.719 -24.919 4.526 1.00 35.34 O ATOM 357 CB GLN A 24 8.556 -26.444 5.298 1.00 30.03 C ATOM 358 CG GLN A 24 9.310 -25.152 5.026 1.00 31.34 C ATOM 359 CD GLN A 24 10.814 -25.339 5.047 1.00 62.11 C ATOM 360 OE1 GLN A 24 11.376 -26.040 4.205 1.00 72.05 O ATOM 361 NE2 GLN A 24 11.476 -24.711 6.012 1.00 71.22 N ATOM 0 H GLN A 24 7.431 -28.164 6.679 1.00 72.40 H new ATOM 0 HA GLN A 24 7.195 -25.326 6.529 1.00 10.52 H new ATOM 0 HB2 GLN A 24 9.150 -27.068 5.965 1.00 30.03 H new ATOM 0 HB3 GLN A 24 8.444 -26.993 4.363 1.00 30.03 H new ATOM 0 HG2 GLN A 24 9.010 -24.758 4.055 1.00 31.34 H new ATOM 0 HG3 GLN A 24 9.030 -24.408 5.772 1.00 31.34 H new ATOM 0 HE21 GLN A 24 10.970 -24.140 6.689 1.00 71.22 H new ATOM 0 HE22 GLN A 24 12.490 -24.800 6.076 1.00 71.22 H new ATOM 370 N ARG A 25 5.720 -27.147 4.208 1.00 54.01 N ATOM 371 CA ARG A 25 4.730 -27.105 3.138 1.00 11.23 C ATOM 372 C ARG A 25 3.366 -26.683 3.676 1.00 13.31 C ATOM 373 O ARG A 25 2.583 -26.041 2.976 1.00 73.15 O ATOM 374 CB ARG A 25 4.622 -28.472 2.460 1.00 11.13 C ATOM 375 CG ARG A 25 3.903 -28.433 1.122 1.00 52.22 C ATOM 376 CD ARG A 25 3.419 -29.814 0.709 1.00 14.00 C ATOM 377 NE ARG A 25 2.099 -30.118 1.256 1.00 1.45 N ATOM 378 CZ ARG A 25 0.985 -29.504 0.872 1.00 22.33 C ATOM 379 NH1 ARG A 25 1.031 -28.559 -0.057 1.00 23.53 N ATOM 380 NH2 ARG A 25 -0.178 -29.836 1.417 1.00 32.25 N ATOM 0 H ARG A 25 6.054 -28.083 4.437 1.00 54.01 H new ATOM 0 HA ARG A 25 5.056 -26.368 2.404 1.00 11.23 H new ATOM 0 HB2 ARG A 25 5.624 -28.875 2.313 1.00 11.13 H new ATOM 0 HB3 ARG A 25 4.097 -29.158 3.125 1.00 11.13 H new ATOM 0 HG2 ARG A 25 3.054 -27.752 1.184 1.00 52.22 H new ATOM 0 HG3 ARG A 25 4.574 -28.038 0.359 1.00 52.22 H new ATOM 0 HD2 ARG A 25 3.383 -29.875 -0.379 1.00 14.00 H new ATOM 0 HD3 ARG A 25 4.133 -30.565 1.047 1.00 14.00 H new ATOM 0 HE ARG A 25 2.029 -30.841 1.972 1.00 1.45 H new ATOM 0 HH11 ARG A 25 1.923 -28.302 -0.479 1.00 23.53 H new ATOM 0 HH12 ARG A 25 0.174 -28.089 -0.350 1.00 23.53 H new ATOM 0 HH21 ARG A 25 -0.217 -30.563 2.131 1.00 32.25 H new ATOM 0 HH22 ARG A 25 -1.033 -29.364 1.122 1.00 32.25 H new ATOM 394 N ARG A 26 3.088 -27.048 4.924 1.00 45.15 N ATOM 395 CA ARG A 26 1.819 -26.709 5.555 1.00 53.35 C ATOM 396 C ARG A 26 1.852 -25.290 6.115 1.00 0.02 C ATOM 397 O ARG A 26 0.836 -24.594 6.133 1.00 23.05 O ATOM 398 CB ARG A 26 1.499 -27.703 6.672 1.00 13.13 C ATOM 399 CG ARG A 26 0.183 -27.422 7.379 1.00 13.11 C ATOM 400 CD ARG A 26 0.376 -26.491 8.566 1.00 34.22 C ATOM 401 NE ARG A 26 -0.612 -26.730 9.615 1.00 22.43 N ATOM 402 CZ ARG A 26 -0.610 -26.099 10.784 1.00 53.42 C ATOM 403 NH1 ARG A 26 0.321 -25.194 11.051 1.00 44.12 N ATOM 404 NH2 ARG A 26 -1.543 -26.371 11.688 1.00 45.01 N ATOM 0 H ARG A 26 3.725 -27.579 5.518 1.00 45.15 H new ATOM 0 HA ARG A 26 1.039 -26.763 4.796 1.00 53.35 H new ATOM 0 HB2 ARG A 26 1.469 -28.709 6.254 1.00 13.13 H new ATOM 0 HB3 ARG A 26 2.306 -27.686 7.404 1.00 13.13 H new ATOM 0 HG2 ARG A 26 -0.521 -26.976 6.676 1.00 13.11 H new ATOM 0 HG3 ARG A 26 -0.256 -28.360 7.719 1.00 13.11 H new ATOM 0 HD2 ARG A 26 1.378 -26.626 8.974 1.00 34.22 H new ATOM 0 HD3 ARG A 26 0.306 -25.456 8.230 1.00 34.22 H new ATOM 0 HE ARG A 26 -1.343 -27.419 9.440 1.00 22.43 H new ATOM 0 HH11 ARG A 26 1.038 -24.981 10.358 1.00 44.12 H new ATOM 0 HH12 ARG A 26 0.320 -24.711 11.949 1.00 44.12 H new ATOM 0 HH21 ARG A 26 -2.262 -27.065 11.485 1.00 45.01 H new ATOM 0 HH22 ARG A 26 -1.541 -25.886 12.585 1.00 45.01 H new ATOM 418 N CYS A 27 3.026 -24.867 6.572 1.00 30.54 N ATOM 419 CA CYS A 27 3.193 -23.533 7.135 1.00 53.22 C ATOM 420 C CYS A 27 3.353 -22.493 6.030 1.00 41.05 C ATOM 421 O CYS A 27 3.034 -21.319 6.218 1.00 61.44 O ATOM 422 CB CYS A 27 4.407 -23.496 8.064 1.00 23.44 C ATOM 423 SG CYS A 27 4.775 -21.846 8.743 1.00 31.44 S ATOM 0 H CYS A 27 3.877 -25.430 6.563 1.00 30.54 H new ATOM 0 HA CYS A 27 2.298 -23.294 7.709 1.00 53.22 H new ATOM 0 HB2 CYS A 27 4.240 -24.188 8.890 1.00 23.44 H new ATOM 0 HB3 CYS A 27 5.280 -23.855 7.518 1.00 23.44 H new ATOM 428 N GLN A 28 3.849 -22.933 4.878 1.00 61.42 N ATOM 429 CA GLN A 28 4.052 -22.041 3.743 1.00 50.22 C ATOM 430 C GLN A 28 2.753 -21.840 2.969 1.00 62.30 C ATOM 431 O GLN A 28 2.512 -20.770 2.411 1.00 33.13 O ATOM 432 CB GLN A 28 5.132 -22.599 2.814 1.00 33.43 C ATOM 433 CG GLN A 28 4.663 -23.776 1.975 1.00 75.54 C ATOM 434 CD GLN A 28 5.769 -24.361 1.119 1.00 41.32 C ATOM 435 OE1 GLN A 28 5.617 -24.513 -0.094 1.00 22.14 O ATOM 436 NE2 GLN A 28 6.891 -24.691 1.747 1.00 64.44 N ATOM 0 H GLN A 28 4.118 -23.902 4.706 1.00 61.42 H new ATOM 0 HA GLN A 28 4.378 -21.075 4.127 1.00 50.22 H new ATOM 0 HB2 GLN A 28 5.475 -21.805 2.151 1.00 33.43 H new ATOM 0 HB3 GLN A 28 5.989 -22.908 3.412 1.00 33.43 H new ATOM 0 HG2 GLN A 28 4.269 -24.551 2.632 1.00 75.54 H new ATOM 0 HG3 GLN A 28 3.843 -23.455 1.333 1.00 75.54 H new ATOM 0 HE21 GLN A 28 6.973 -24.548 2.754 1.00 64.44 H new ATOM 0 HE22 GLN A 28 7.671 -25.088 1.223 1.00 64.44 H new ATOM 445 N GLN A 29 1.922 -22.877 2.940 1.00 54.44 N ATOM 446 CA GLN A 29 0.648 -22.814 2.233 1.00 52.52 C ATOM 447 C GLN A 29 -0.359 -21.964 3.001 1.00 53.34 C ATOM 448 O GLN A 29 -1.136 -21.215 2.407 1.00 3.11 O ATOM 449 CB GLN A 29 0.088 -24.221 2.020 1.00 21.22 C ATOM 450 CG GLN A 29 -0.194 -24.966 3.315 1.00 2.23 C ATOM 451 CD GLN A 29 -0.714 -26.370 3.080 1.00 61.13 C ATOM 452 OE1 GLN A 29 0.019 -27.248 2.624 1.00 45.23 O ATOM 453 NE2 GLN A 29 -1.986 -26.590 3.390 1.00 31.32 N ATOM 0 H GLN A 29 2.108 -23.770 3.397 1.00 54.44 H new ATOM 0 HA GLN A 29 0.823 -22.350 1.262 1.00 52.52 H new ATOM 0 HB2 GLN A 29 -0.833 -24.153 1.442 1.00 21.22 H new ATOM 0 HB3 GLN A 29 0.796 -24.798 1.425 1.00 21.22 H new ATOM 0 HG2 GLN A 29 0.720 -25.016 3.907 1.00 2.23 H new ATOM 0 HG3 GLN A 29 -0.923 -24.406 3.900 1.00 2.23 H new ATOM 0 HE21 GLN A 29 -2.558 -25.833 3.766 1.00 31.32 H new ATOM 0 HE22 GLN A 29 -2.392 -27.516 3.253 1.00 31.32 H new ATOM 462 N VAL A 30 -0.341 -22.085 4.324 1.00 34.02 N ATOM 463 CA VAL A 30 -1.253 -21.327 5.174 1.00 64.53 C ATOM 464 C VAL A 30 -0.898 -19.845 5.175 1.00 40.30 C ATOM 465 O VAL A 30 -1.773 -18.986 5.061 1.00 41.32 O ATOM 466 CB VAL A 30 -1.234 -21.850 6.623 1.00 50.34 C ATOM 467 CG1 VAL A 30 -2.105 -20.979 7.515 1.00 35.53 C ATOM 468 CG2 VAL A 30 -1.688 -23.301 6.671 1.00 12.33 C ATOM 0 H VAL A 30 0.295 -22.700 4.831 1.00 34.02 H new ATOM 0 HA VAL A 30 -2.254 -21.457 4.762 1.00 64.53 H new ATOM 0 HB VAL A 30 -0.211 -21.802 6.996 1.00 50.34 H new ATOM 0 HG11 VAL A 30 -2.080 -21.363 8.535 1.00 35.53 H new ATOM 0 HG12 VAL A 30 -1.729 -19.956 7.503 1.00 35.53 H new ATOM 0 HG13 VAL A 30 -3.131 -20.993 7.147 1.00 35.53 H new ATOM 0 HG21 VAL A 30 -1.669 -23.654 7.702 1.00 12.33 H new ATOM 0 HG22 VAL A 30 -2.703 -23.378 6.280 1.00 12.33 H new ATOM 0 HG23 VAL A 30 -1.019 -23.912 6.065 1.00 12.33 H new ATOM 478 N CYS A 31 0.391 -19.551 5.304 1.00 4.53 N ATOM 479 CA CYS A 31 0.864 -18.171 5.321 1.00 74.45 C ATOM 480 C CYS A 31 0.761 -17.545 3.933 1.00 54.21 C ATOM 481 O CYS A 31 0.617 -16.330 3.799 1.00 32.12 O ATOM 482 CB CYS A 31 2.311 -18.112 5.813 1.00 50.41 C ATOM 483 SG CYS A 31 2.485 -17.576 7.545 1.00 24.24 S ATOM 0 H CYS A 31 1.128 -20.250 5.398 1.00 4.53 H new ATOM 0 HA CYS A 31 0.232 -17.604 6.005 1.00 74.45 H new ATOM 0 HB2 CYS A 31 2.762 -19.098 5.702 1.00 50.41 H new ATOM 0 HB3 CYS A 31 2.873 -17.431 5.175 1.00 50.41 H new ATOM 488 N GLU A 32 0.835 -18.383 2.904 1.00 61.30 N ATOM 489 CA GLU A 32 0.751 -17.911 1.527 1.00 73.10 C ATOM 490 C GLU A 32 -0.649 -17.388 1.216 1.00 44.10 C ATOM 491 O GLU A 32 -0.807 -16.350 0.572 1.00 35.53 O ATOM 492 CB GLU A 32 1.114 -19.036 0.555 1.00 21.04 C ATOM 493 CG GLU A 32 0.893 -18.675 -0.904 1.00 21.02 C ATOM 494 CD GLU A 32 1.535 -19.667 -1.854 1.00 21.20 C ATOM 495 OE1 GLU A 32 2.289 -20.542 -1.377 1.00 51.43 O ATOM 496 OE2 GLU A 32 1.284 -19.569 -3.073 1.00 64.53 O ATOM 0 H GLU A 32 0.953 -19.392 2.998 1.00 61.30 H new ATOM 0 HA GLU A 32 1.462 -17.093 1.406 1.00 73.10 H new ATOM 0 HB2 GLU A 32 2.160 -19.306 0.699 1.00 21.04 H new ATOM 0 HB3 GLU A 32 0.521 -19.918 0.796 1.00 21.04 H new ATOM 0 HG2 GLU A 32 -0.177 -18.626 -1.104 1.00 21.02 H new ATOM 0 HG3 GLU A 32 1.298 -17.681 -1.094 1.00 21.02 H new ATOM 503 N LYS A 33 -1.661 -18.114 1.677 1.00 13.14 N ATOM 504 CA LYS A 33 -3.048 -17.725 1.451 1.00 51.25 C ATOM 505 C LYS A 33 -3.405 -16.485 2.264 1.00 53.12 C ATOM 506 O LYS A 33 -4.226 -15.670 1.842 1.00 44.51 O ATOM 507 CB LYS A 33 -3.988 -18.876 1.816 1.00 54.33 C ATOM 508 CG LYS A 33 -5.343 -18.794 1.134 1.00 71.03 C ATOM 509 CD LYS A 33 -6.090 -20.115 1.217 1.00 42.21 C ATOM 510 CE LYS A 33 -7.492 -20.000 0.638 1.00 44.10 C ATOM 511 NZ LYS A 33 -8.158 -21.327 0.531 1.00 60.42 N ATOM 0 H LYS A 33 -1.547 -18.976 2.210 1.00 13.14 H new ATOM 0 HA LYS A 33 -3.165 -17.490 0.393 1.00 51.25 H new ATOM 0 HB2 LYS A 33 -3.513 -19.820 1.550 1.00 54.33 H new ATOM 0 HB3 LYS A 33 -4.134 -18.886 2.896 1.00 54.33 H new ATOM 0 HG2 LYS A 33 -5.938 -18.008 1.599 1.00 71.03 H new ATOM 0 HG3 LYS A 33 -5.209 -18.516 0.089 1.00 71.03 H new ATOM 0 HD2 LYS A 33 -5.535 -20.883 0.678 1.00 42.21 H new ATOM 0 HD3 LYS A 33 -6.150 -20.436 2.257 1.00 42.21 H new ATOM 0 HE2 LYS A 33 -8.092 -19.342 1.267 1.00 44.10 H new ATOM 0 HE3 LYS A 33 -7.441 -19.539 -0.348 1.00 44.10 H new ATOM 0 HZ1 LYS A 33 -9.111 -21.206 0.132 1.00 60.42 H new ATOM 0 HZ2 LYS A 33 -7.599 -21.947 -0.090 1.00 60.42 H new ATOM 0 HZ3 LYS A 33 -8.230 -21.756 1.475 1.00 60.42 H new ATOM 525 N ARG A 34 -2.784 -16.349 3.430 1.00 4.55 N ATOM 526 CA ARG A 34 -3.036 -15.208 4.302 1.00 13.41 C ATOM 527 C ARG A 34 -2.394 -13.942 3.741 1.00 20.23 C ATOM 528 O ARG A 34 -2.817 -12.828 4.053 1.00 44.12 O ATOM 529 CB ARG A 34 -2.500 -15.484 5.708 1.00 34.21 C ATOM 530 CG ARG A 34 -3.460 -16.278 6.580 1.00 5.32 C ATOM 531 CD ARG A 34 -2.778 -16.779 7.844 1.00 73.53 C ATOM 532 NE ARG A 34 -2.435 -15.688 8.751 1.00 51.30 N ATOM 533 CZ ARG A 34 -1.742 -15.854 9.872 1.00 42.12 C ATOM 534 NH1 ARG A 34 -1.320 -17.061 10.221 1.00 23.32 N ATOM 535 NH2 ARG A 34 -1.469 -14.811 10.645 1.00 20.05 N ATOM 0 H ARG A 34 -2.102 -17.015 3.793 1.00 4.55 H new ATOM 0 HA ARG A 34 -4.114 -15.055 4.355 1.00 13.41 H new ATOM 0 HB2 ARG A 34 -1.559 -16.029 5.629 1.00 34.21 H new ATOM 0 HB3 ARG A 34 -2.279 -14.535 6.196 1.00 34.21 H new ATOM 0 HG2 ARG A 34 -4.312 -15.653 6.848 1.00 5.32 H new ATOM 0 HG3 ARG A 34 -3.851 -17.125 6.016 1.00 5.32 H new ATOM 0 HD2 ARG A 34 -3.435 -17.482 8.356 1.00 73.53 H new ATOM 0 HD3 ARG A 34 -1.874 -17.325 7.576 1.00 73.53 H new ATOM 0 HE ARG A 34 -2.745 -14.746 8.511 1.00 51.30 H new ATOM 0 HH11 ARG A 34 -1.527 -17.865 9.628 1.00 23.32 H new ATOM 0 HH12 ARG A 34 -0.788 -17.186 11.082 1.00 23.32 H new ATOM 0 HH21 ARG A 34 -1.791 -13.881 10.379 1.00 20.05 H new ATOM 0 HH22 ARG A 34 -0.937 -14.939 11.506 1.00 20.05 H new ATOM 549 N LEU A 35 -1.371 -14.122 2.913 1.00 3.53 N ATOM 550 CA LEU A 35 -0.669 -12.994 2.309 1.00 71.42 C ATOM 551 C LEU A 35 -1.418 -12.480 1.084 1.00 73.23 C ATOM 552 O LEU A 35 -1.665 -11.281 0.952 1.00 24.25 O ATOM 553 CB LEU A 35 0.752 -13.404 1.917 1.00 11.41 C ATOM 554 CG LEU A 35 1.505 -12.430 1.010 1.00 0.44 C ATOM 555 CD1 LEU A 35 1.808 -11.136 1.751 1.00 21.41 C ATOM 556 CD2 LEU A 35 2.788 -13.064 0.495 1.00 24.40 C ATOM 0 H LEU A 35 -1.009 -15.037 2.644 1.00 3.53 H new ATOM 0 HA LEU A 35 -0.620 -12.192 3.045 1.00 71.42 H new ATOM 0 HB2 LEU A 35 1.333 -13.544 2.829 1.00 11.41 H new ATOM 0 HB3 LEU A 35 0.705 -14.372 1.418 1.00 11.41 H new ATOM 0 HG LEU A 35 0.871 -12.196 0.155 1.00 0.44 H new ATOM 0 HD11 LEU A 35 2.344 -10.455 1.090 1.00 21.41 H new ATOM 0 HD12 LEU A 35 0.875 -10.672 2.070 1.00 21.41 H new ATOM 0 HD13 LEU A 35 2.423 -11.352 2.625 1.00 21.41 H new ATOM 0 HD21 LEU A 35 3.311 -12.356 -0.149 1.00 24.40 H new ATOM 0 HD22 LEU A 35 3.427 -13.328 1.338 1.00 24.40 H new ATOM 0 HD23 LEU A 35 2.547 -13.962 -0.074 1.00 24.40 H new ATOM 568 N ARG A 36 -1.780 -13.395 0.190 1.00 22.43 N ATOM 569 CA ARG A 36 -2.502 -13.035 -1.024 1.00 11.44 C ATOM 570 C ARG A 36 -3.842 -12.386 -0.687 1.00 5.13 C ATOM 571 O ARG A 36 -4.296 -11.480 -1.385 1.00 23.12 O ATOM 572 CB ARG A 36 -2.727 -14.271 -1.895 1.00 73.52 C ATOM 573 CG ARG A 36 -3.458 -15.396 -1.180 1.00 21.03 C ATOM 574 CD ARG A 36 -3.520 -16.652 -2.034 1.00 74.24 C ATOM 575 NE ARG A 36 -4.235 -16.427 -3.288 1.00 13.53 N ATOM 576 CZ ARG A 36 -4.379 -17.353 -4.229 1.00 13.13 C ATOM 577 NH1 ARG A 36 -3.861 -18.561 -4.059 1.00 22.31 N ATOM 578 NH2 ARG A 36 -5.044 -17.071 -5.342 1.00 63.53 N ATOM 0 H ARG A 36 -1.585 -14.392 0.284 1.00 22.43 H new ATOM 0 HA ARG A 36 -1.897 -12.316 -1.576 1.00 11.44 H new ATOM 0 HB2 ARG A 36 -3.296 -13.983 -2.779 1.00 73.52 H new ATOM 0 HB3 ARG A 36 -1.762 -14.640 -2.243 1.00 73.52 H new ATOM 0 HG2 ARG A 36 -2.954 -15.619 -0.240 1.00 21.03 H new ATOM 0 HG3 ARG A 36 -4.469 -15.074 -0.931 1.00 21.03 H new ATOM 0 HD2 ARG A 36 -2.508 -16.994 -2.250 1.00 74.24 H new ATOM 0 HD3 ARG A 36 -4.012 -17.447 -1.474 1.00 74.24 H new ATOM 0 HE ARG A 36 -4.646 -15.508 -3.450 1.00 13.53 H new ATOM 0 HH11 ARG A 36 -3.350 -18.781 -3.204 1.00 22.31 H new ATOM 0 HH12 ARG A 36 -3.973 -19.270 -4.783 1.00 22.31 H new ATOM 0 HH21 ARG A 36 -5.445 -16.143 -5.475 1.00 63.53 H new ATOM 0 HH22 ARG A 36 -5.154 -17.783 -6.064 1.00 63.53 H new ATOM 592 N GLU A 37 -4.468 -12.857 0.387 1.00 10.21 N ATOM 593 CA GLU A 37 -5.756 -12.323 0.815 1.00 42.12 C ATOM 594 C GLU A 37 -5.583 -10.971 1.502 1.00 73.23 C ATOM 595 O GLU A 37 -6.430 -10.087 1.376 1.00 15.23 O ATOM 596 CB GLU A 37 -6.450 -13.304 1.762 1.00 54.32 C ATOM 597 CG GLU A 37 -5.782 -13.413 3.122 1.00 72.20 C ATOM 598 CD GLU A 37 -6.491 -14.386 4.044 1.00 72.44 C ATOM 599 OE1 GLU A 37 -6.630 -15.568 3.664 1.00 75.03 O ATOM 600 OE2 GLU A 37 -6.907 -13.967 5.144 1.00 62.11 O ATOM 0 H GLU A 37 -4.105 -13.606 0.976 1.00 10.21 H new ATOM 0 HA GLU A 37 -6.376 -12.184 -0.071 1.00 42.12 H new ATOM 0 HB2 GLU A 37 -7.486 -12.993 1.899 1.00 54.32 H new ATOM 0 HB3 GLU A 37 -6.473 -14.290 1.298 1.00 54.32 H new ATOM 0 HG2 GLU A 37 -4.748 -13.731 2.990 1.00 72.20 H new ATOM 0 HG3 GLU A 37 -5.756 -12.429 3.590 1.00 72.20 H new ATOM 607 N ARG A 38 -4.481 -10.820 2.228 1.00 2.32 N ATOM 608 CA ARG A 38 -4.197 -9.577 2.937 1.00 74.53 C ATOM 609 C ARG A 38 -4.054 -8.415 1.959 1.00 13.42 C ATOM 610 O ARG A 38 -4.329 -7.265 2.303 1.00 24.52 O ATOM 611 CB ARG A 38 -2.921 -9.719 3.768 1.00 61.23 C ATOM 612 CG ARG A 38 -2.595 -8.489 4.599 1.00 53.24 C ATOM 613 CD ARG A 38 -3.547 -8.344 5.776 1.00 43.11 C ATOM 614 NE ARG A 38 -3.232 -9.280 6.852 1.00 14.31 N ATOM 615 CZ ARG A 38 -3.651 -9.128 8.104 1.00 44.33 C ATOM 616 NH1 ARG A 38 -4.397 -8.083 8.435 1.00 44.24 N ATOM 617 NH2 ARG A 38 -3.323 -10.022 9.027 1.00 30.43 N ATOM 0 H ARG A 38 -3.770 -11.542 2.341 1.00 2.32 H new ATOM 0 HA ARG A 38 -5.034 -9.368 3.603 1.00 74.53 H new ATOM 0 HB2 ARG A 38 -3.023 -10.578 4.431 1.00 61.23 H new ATOM 0 HB3 ARG A 38 -2.085 -9.929 3.101 1.00 61.23 H new ATOM 0 HG2 ARG A 38 -1.570 -8.557 4.965 1.00 53.24 H new ATOM 0 HG3 ARG A 38 -2.652 -7.599 3.972 1.00 53.24 H new ATOM 0 HD2 ARG A 38 -3.500 -7.324 6.157 1.00 43.11 H new ATOM 0 HD3 ARG A 38 -4.570 -8.511 5.438 1.00 43.11 H new ATOM 0 HE ARG A 38 -2.659 -10.095 6.631 1.00 14.31 H new ATOM 0 HH11 ARG A 38 -4.651 -7.393 7.728 1.00 44.24 H new ATOM 0 HH12 ARG A 38 -4.717 -7.969 9.397 1.00 44.24 H new ATOM 0 HH21 ARG A 38 -2.749 -10.827 8.776 1.00 30.43 H new ATOM 0 HH22 ARG A 38 -3.645 -9.905 9.988 1.00 30.43 H new ATOM 631 N GLU A 39 -3.623 -8.722 0.740 1.00 25.52 N ATOM 632 CA GLU A 39 -3.442 -7.702 -0.286 1.00 21.22 C ATOM 633 C GLU A 39 -4.682 -7.593 -1.169 1.00 64.30 C ATOM 634 O GLU A 39 -4.996 -6.523 -1.687 1.00 43.25 O ATOM 635 CB GLU A 39 -2.217 -8.022 -1.145 1.00 22.42 C ATOM 636 CG GLU A 39 -2.331 -9.334 -1.903 1.00 21.43 C ATOM 637 CD GLU A 39 -1.193 -9.542 -2.884 1.00 34.33 C ATOM 638 OE1 GLU A 39 -0.115 -8.947 -2.676 1.00 15.30 O ATOM 639 OE2 GLU A 39 -1.381 -10.300 -3.859 1.00 1.35 O ATOM 0 H GLU A 39 -3.393 -9.669 0.439 1.00 25.52 H new ATOM 0 HA GLU A 39 -3.287 -6.745 0.213 1.00 21.22 H new ATOM 0 HB2 GLU A 39 -2.062 -7.212 -1.858 1.00 22.42 H new ATOM 0 HB3 GLU A 39 -1.335 -8.057 -0.506 1.00 22.42 H new ATOM 0 HG2 GLU A 39 -2.348 -10.160 -1.192 1.00 21.43 H new ATOM 0 HG3 GLU A 39 -3.279 -9.357 -2.441 1.00 21.43 H new