USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 466 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 Set 1.1: B 9 CYS SG : rot 119:sc= 2.02 USER MOD Set 1.2: B 12 CYS SG : rot -71:sc= -1.33 USER MOD Set 1.3: B 28 CYS SG : rot 110:sc= -0.432 USER MOD Set 1.4: B 29 CYS SG : rot -21:sc= -4.53! USER MOD Set 1.5: B 33 MET CE :methyl -163:sc= -1.48 (180deg=-2.75!) USER MOD Set 2.1: A 9 CYS SG : rot 131:sc= -0.0918 USER MOD Set 2.2: A 12 CYS SG : rot -69:sc= 1.05 USER MOD Set 2.3: A 14 GLN : amide:sc= -7.66! C(o=-12!,f=-10!) USER MOD Set 2.4: A 28 CYS SG : rot -50:sc= -0.196 USER MOD Set 2.5: A 29 CYS SG : rot 120:sc= -0.464 USER MOD Set 2.6: A 33 MET CE :methyl -131:sc= -4.74! (180deg=-9.97!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -129:sc= -0.729 (180deg=-3.92!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 138:sc= 0.00433 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.82! K(o=-1.8!,f=-0.76) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 14 GLN : amide:sc= -3.12! X(o=-3.1!,f=-2.7) USER MOD Single : B 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= 0 USER MOD Single : B 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 36 GLN : amide:sc= -2.36! K(o=-2.4!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 25 N GLU A 3 3.937 5.031 -1.813 1.00 44.13 N ATOM 26 CA GLU A 3 4.094 5.775 -3.052 1.00 62.23 C ATOM 27 C GLU A 3 5.475 5.514 -3.657 1.00 52.42 C ATOM 28 O GLU A 3 6.489 5.631 -2.971 1.00 70.53 O ATOM 29 CB GLU A 3 3.869 7.271 -2.824 1.00 72.04 C ATOM 30 CG GLU A 3 4.061 8.057 -4.123 1.00 35.01 C ATOM 31 CD GLU A 3 3.871 9.558 -3.888 1.00 24.33 C ATOM 32 OE1 GLU A 3 3.952 10.020 -2.741 1.00 15.44 O ATOM 33 OE2 GLU A 3 3.636 10.250 -4.950 1.00 54.31 O ATOM 0 HA GLU A 3 3.339 5.430 -3.759 1.00 62.23 H new ATOM 0 HB2 GLU A 3 2.863 7.437 -2.439 1.00 72.04 H new ATOM 0 HB3 GLU A 3 4.564 7.636 -2.067 1.00 72.04 H new ATOM 0 HG2 GLU A 3 5.058 7.871 -4.521 1.00 35.01 H new ATOM 0 HG3 GLU A 3 3.349 7.709 -4.872 1.00 35.01 H new ATOM 40 N GLY A 4 5.469 5.167 -4.936 1.00 31.44 N ATOM 41 CA GLY A 4 6.708 4.888 -5.641 1.00 24.42 C ATOM 42 C GLY A 4 7.003 3.387 -5.662 1.00 15.02 C ATOM 43 O GLY A 4 8.138 2.976 -5.895 1.00 40.23 O ATOM 0 H GLY A 4 4.626 5.073 -5.502 1.00 31.44 H new ATOM 0 HA2 GLY A 4 6.641 5.263 -6.662 1.00 24.42 H new ATOM 0 HA3 GLY A 4 7.531 5.417 -5.160 1.00 24.42 H new ATOM 47 N ASP A 5 5.960 2.609 -5.414 1.00 31.34 N ATOM 48 CA ASP A 5 6.091 1.162 -5.401 1.00 30.24 C ATOM 49 C ASP A 5 5.605 0.597 -6.737 1.00 43.44 C ATOM 50 O ASP A 5 4.718 1.167 -7.370 1.00 52.22 O ATOM 51 CB ASP A 5 5.242 0.541 -4.290 1.00 21.21 C ATOM 52 CG ASP A 5 5.911 0.495 -2.914 1.00 42.21 C ATOM 53 OD1 ASP A 5 6.639 1.522 -2.627 1.00 60.30 O ATOM 54 OD2 ASP A 5 5.745 -0.471 -2.154 1.00 41.24 O ATOM 0 H ASP A 5 5.020 2.954 -5.220 1.00 31.34 H new ATOM 0 HA ASP A 5 7.140 0.921 -5.231 1.00 30.24 H new ATOM 0 HB2 ASP A 5 4.312 1.103 -4.207 1.00 21.21 H new ATOM 0 HB3 ASP A 5 4.975 -0.475 -4.582 1.00 21.21 H new ATOM 59 N VAL A 6 6.210 -0.515 -7.128 1.00 70.52 N ATOM 60 CA VAL A 6 5.850 -1.163 -8.378 1.00 44.44 C ATOM 61 C VAL A 6 5.204 -2.517 -8.079 1.00 62.00 C ATOM 62 O VAL A 6 5.642 -3.232 -7.179 1.00 13.22 O ATOM 63 CB VAL A 6 7.079 -1.273 -9.282 1.00 63.25 C ATOM 64 CG1 VAL A 6 6.917 -2.414 -10.290 1.00 44.11 C ATOM 65 CG2 VAL A 6 7.357 0.053 -9.995 1.00 63.51 C ATOM 0 H VAL A 6 6.947 -0.984 -6.601 1.00 70.52 H new ATOM 0 HA VAL A 6 5.116 -0.567 -8.920 1.00 44.44 H new ATOM 0 HB VAL A 6 7.939 -1.501 -8.652 1.00 63.25 H new ATOM 0 HG11 VAL A 6 7.804 -2.471 -10.921 1.00 44.11 H new ATOM 0 HG12 VAL A 6 6.790 -3.356 -9.756 1.00 44.11 H new ATOM 0 HG13 VAL A 6 6.041 -2.229 -10.912 1.00 44.11 H new ATOM 0 HG21 VAL A 6 8.236 -0.053 -10.631 1.00 63.51 H new ATOM 0 HG22 VAL A 6 6.497 0.324 -10.607 1.00 63.51 H new ATOM 0 HG23 VAL A 6 7.537 0.833 -9.255 1.00 63.51 H new ATOM 75 N TYR A 7 4.174 -2.829 -8.851 1.00 52.33 N ATOM 76 CA TYR A 7 3.463 -4.084 -8.681 1.00 3.13 C ATOM 77 C TYR A 7 3.390 -4.857 -9.999 1.00 51.33 C ATOM 78 O TYR A 7 3.137 -4.273 -11.051 1.00 50.13 O ATOM 79 CB TYR A 7 2.046 -3.710 -8.242 1.00 71.01 C ATOM 80 CG TYR A 7 1.873 -3.594 -6.726 1.00 62.03 C ATOM 81 CD1 TYR A 7 2.600 -2.657 -6.019 1.00 51.25 C ATOM 82 CD2 TYR A 7 0.992 -4.425 -6.066 1.00 72.04 C ATOM 83 CE1 TYR A 7 2.437 -2.547 -4.593 1.00 22.24 C ATOM 84 CE2 TYR A 7 0.829 -4.315 -4.640 1.00 21.45 C ATOM 85 CZ TYR A 7 1.560 -3.381 -3.974 1.00 32.24 C ATOM 86 OH TYR A 7 1.407 -3.277 -2.626 1.00 35.32 O ATOM 0 H TYR A 7 3.814 -2.233 -9.597 1.00 52.33 H new ATOM 0 HA TYR A 7 3.972 -4.718 -7.954 1.00 3.13 H new ATOM 0 HB2 TYR A 7 1.773 -2.760 -8.702 1.00 71.01 H new ATOM 0 HB3 TYR A 7 1.350 -4.459 -8.620 1.00 71.01 H new ATOM 0 HD1 TYR A 7 3.291 -2.007 -6.536 1.00 51.25 H new ATOM 0 HD2 TYR A 7 0.424 -5.158 -6.619 1.00 72.04 H new ATOM 0 HE1 TYR A 7 2.999 -1.818 -4.028 1.00 22.24 H new ATOM 0 HE2 TYR A 7 0.142 -4.959 -4.111 1.00 21.45 H new ATOM 0 HH TYR A 7 0.748 -3.934 -2.320 1.00 35.32 H new ATOM 96 N LYS A 8 3.616 -6.159 -9.898 1.00 14.22 N ATOM 97 CA LYS A 8 3.578 -7.017 -11.070 1.00 12.10 C ATOM 98 C LYS A 8 2.454 -8.043 -10.909 1.00 4.21 C ATOM 99 O LYS A 8 2.365 -8.716 -9.884 1.00 4.43 O ATOM 100 CB LYS A 8 4.951 -7.643 -11.320 1.00 24.32 C ATOM 101 CG LYS A 8 4.929 -8.541 -12.559 1.00 15.04 C ATOM 102 CD LYS A 8 6.319 -8.644 -13.187 1.00 25.24 C ATOM 103 CE LYS A 8 6.335 -9.675 -14.317 1.00 32.22 C ATOM 104 NZ LYS A 8 7.665 -9.716 -14.964 1.00 3.33 N ATOM 0 H LYS A 8 3.826 -6.640 -9.023 1.00 14.22 H new ATOM 0 HA LYS A 8 3.352 -6.434 -11.963 1.00 12.10 H new ATOM 0 HB2 LYS A 8 5.695 -6.857 -11.450 1.00 24.32 H new ATOM 0 HB3 LYS A 8 5.252 -8.226 -10.450 1.00 24.32 H new ATOM 0 HG2 LYS A 8 4.575 -9.535 -12.286 1.00 15.04 H new ATOM 0 HG3 LYS A 8 4.225 -8.142 -13.289 1.00 15.04 H new ATOM 0 HD2 LYS A 8 6.620 -7.670 -13.574 1.00 25.24 H new ATOM 0 HD3 LYS A 8 7.047 -8.923 -12.425 1.00 25.24 H new ATOM 0 HE2 LYS A 8 6.086 -10.660 -13.922 1.00 32.22 H new ATOM 0 HE3 LYS A 8 5.573 -9.426 -15.055 1.00 32.22 H new ATOM 0 HZ1 LYS A 8 7.658 -10.421 -15.728 1.00 3.33 H new ATOM 0 HZ2 LYS A 8 7.888 -8.780 -15.358 1.00 3.33 H new ATOM 0 HZ3 LYS A 8 8.385 -9.976 -14.260 1.00 3.33 H new ATOM 117 N CYS A 9 1.625 -8.131 -11.939 1.00 12.40 N ATOM 118 CA CYS A 9 0.511 -9.063 -11.924 1.00 63.21 C ATOM 119 C CYS A 9 1.040 -10.438 -11.512 1.00 64.50 C ATOM 120 O CYS A 9 0.346 -11.198 -10.840 1.00 32.53 O ATOM 121 CB CYS A 9 -0.205 -9.110 -13.275 1.00 53.21 C ATOM 122 SG CYS A 9 -1.599 -10.296 -13.366 1.00 4.10 S ATOM 0 H CYS A 9 1.703 -7.572 -12.789 1.00 12.40 H new ATOM 0 HA CYS A 9 -0.235 -8.730 -11.202 1.00 63.21 H new ATOM 0 HB2 CYS A 9 -0.579 -8.113 -13.507 1.00 53.21 H new ATOM 0 HB3 CYS A 9 0.521 -9.365 -14.047 1.00 53.21 H new ATOM 0 HG CYS A 9 -2.645 -9.700 -13.857 1.00 4.10 H new ATOM 127 N GLU A 10 2.266 -10.716 -11.933 1.00 1.51 N ATOM 128 CA GLU A 10 2.897 -11.985 -11.615 1.00 71.41 C ATOM 129 C GLU A 10 2.263 -13.112 -12.434 1.00 44.44 C ATOM 130 O GLU A 10 2.548 -14.287 -12.206 1.00 11.44 O ATOM 131 CB GLU A 10 2.810 -12.282 -10.117 1.00 0.13 C ATOM 132 CG GLU A 10 4.128 -11.951 -9.415 1.00 0.41 C ATOM 133 CD GLU A 10 4.884 -13.227 -9.038 1.00 70.15 C ATOM 134 OE1 GLU A 10 4.284 -14.311 -8.990 1.00 44.21 O ATOM 135 OE2 GLU A 10 6.139 -13.064 -8.791 1.00 64.21 O ATOM 0 H GLU A 10 2.839 -10.083 -12.492 1.00 1.51 H new ATOM 0 HA GLU A 10 3.953 -11.919 -11.878 1.00 71.41 H new ATOM 0 HB2 GLU A 10 2.002 -11.700 -9.674 1.00 0.13 H new ATOM 0 HB3 GLU A 10 2.567 -13.334 -9.965 1.00 0.13 H new ATOM 0 HG2 GLU A 10 4.748 -11.336 -10.068 1.00 0.41 H new ATOM 0 HG3 GLU A 10 3.929 -11.364 -8.519 1.00 0.41 H new ATOM 142 N LEU A 11 1.417 -12.714 -13.373 1.00 71.11 N ATOM 143 CA LEU A 11 0.742 -13.675 -14.227 1.00 33.21 C ATOM 144 C LEU A 11 0.911 -13.260 -15.690 1.00 5.40 C ATOM 145 O LEU A 11 1.814 -13.738 -16.375 1.00 1.12 O ATOM 146 CB LEU A 11 -0.719 -13.839 -13.800 1.00 23.22 C ATOM 147 CG LEU A 11 -0.969 -14.763 -12.607 1.00 31.40 C ATOM 148 CD1 LEU A 11 -2.467 -14.930 -12.347 1.00 11.22 C ATOM 149 CD2 LEU A 11 -0.268 -16.109 -12.800 1.00 71.24 C ATOM 0 H LEU A 11 1.184 -11.739 -13.561 1.00 71.11 H new ATOM 0 HA LEU A 11 1.194 -14.661 -14.121 1.00 33.21 H new ATOM 0 HB2 LEU A 11 -1.120 -12.854 -13.562 1.00 23.22 H new ATOM 0 HB3 LEU A 11 -1.286 -14.216 -14.651 1.00 23.22 H new ATOM 0 HG LEU A 11 -0.538 -14.299 -11.720 1.00 31.40 H new ATOM 0 HD11 LEU A 11 -2.617 -15.592 -11.494 1.00 11.22 H new ATOM 0 HD12 LEU A 11 -2.910 -13.957 -12.134 1.00 11.22 H new ATOM 0 HD13 LEU A 11 -2.943 -15.360 -13.228 1.00 11.22 H new ATOM 0 HD21 LEU A 11 -0.462 -16.747 -11.938 1.00 71.24 H new ATOM 0 HD22 LEU A 11 -0.648 -16.591 -13.701 1.00 71.24 H new ATOM 0 HD23 LEU A 11 0.806 -15.949 -12.899 1.00 71.24 H new ATOM 161 N CYS A 12 0.030 -12.371 -16.126 1.00 35.44 N ATOM 162 CA CYS A 12 0.070 -11.886 -17.494 1.00 44.22 C ATOM 163 C CYS A 12 1.444 -11.258 -17.739 1.00 54.34 C ATOM 164 O CYS A 12 1.996 -11.373 -18.832 1.00 65.24 O ATOM 165 CB CYS A 12 -1.066 -10.902 -17.780 1.00 74.10 C ATOM 166 SG CYS A 12 -1.046 -9.387 -16.754 1.00 21.23 S ATOM 0 H CYS A 12 -0.716 -11.974 -15.555 1.00 35.44 H new ATOM 0 HA CYS A 12 -0.078 -12.718 -18.182 1.00 44.22 H new ATOM 0 HB2 CYS A 12 -1.022 -10.613 -18.830 1.00 74.10 H new ATOM 0 HB3 CYS A 12 -2.017 -11.413 -17.630 1.00 74.10 H new ATOM 0 HG CYS A 12 -1.333 -9.693 -15.523 1.00 21.23 H new ATOM 171 N GLY A 13 1.955 -10.606 -16.706 1.00 13.04 N ATOM 172 CA GLY A 13 3.253 -9.959 -16.795 1.00 74.42 C ATOM 173 C GLY A 13 3.103 -8.439 -16.890 1.00 53.04 C ATOM 174 O GLY A 13 3.901 -7.773 -17.548 1.00 13.12 O ATOM 0 H GLY A 13 1.493 -10.512 -15.801 1.00 13.04 H new ATOM 0 HA2 GLY A 13 3.852 -10.215 -15.921 1.00 74.42 H new ATOM 0 HA3 GLY A 13 3.789 -10.330 -17.668 1.00 74.42 H new ATOM 178 N GLN A 14 2.074 -7.935 -16.224 1.00 42.10 N ATOM 179 CA GLN A 14 1.809 -6.507 -16.224 1.00 42.34 C ATOM 180 C GLN A 14 2.515 -5.835 -15.046 1.00 4.03 C ATOM 181 O GLN A 14 2.368 -6.266 -13.902 1.00 45.04 O ATOM 182 CB GLN A 14 0.305 -6.228 -16.195 1.00 50.20 C ATOM 183 CG GLN A 14 0.029 -4.734 -16.017 1.00 51.44 C ATOM 184 CD GLN A 14 -1.218 -4.505 -15.159 1.00 21.33 C ATOM 185 OE1 GLN A 14 -1.153 -4.013 -14.044 1.00 54.32 O ATOM 186 NE2 GLN A 14 -2.351 -4.891 -15.737 1.00 51.21 N ATOM 0 H GLN A 14 1.414 -8.491 -15.681 1.00 42.10 H new ATOM 0 HA GLN A 14 2.205 -6.084 -17.147 1.00 42.34 H new ATOM 0 HB2 GLN A 14 -0.152 -6.578 -17.121 1.00 50.20 H new ATOM 0 HB3 GLN A 14 -0.157 -6.786 -15.381 1.00 50.20 H new ATOM 0 HG2 GLN A 14 0.889 -4.255 -15.550 1.00 51.44 H new ATOM 0 HG3 GLN A 14 -0.105 -4.267 -16.992 1.00 51.44 H new ATOM 0 HE21 GLN A 14 -2.334 -5.296 -16.673 1.00 51.21 H new ATOM 0 HE22 GLN A 14 -3.238 -4.783 -15.244 1.00 51.21 H new ATOM 195 N VAL A 15 3.266 -4.790 -15.363 1.00 24.42 N ATOM 196 CA VAL A 15 3.994 -4.055 -14.343 1.00 63.24 C ATOM 197 C VAL A 15 3.510 -2.604 -14.322 1.00 52.04 C ATOM 198 O VAL A 15 3.468 -1.945 -15.361 1.00 4.33 O ATOM 199 CB VAL A 15 5.500 -4.179 -14.585 1.00 22.24 C ATOM 200 CG1 VAL A 15 6.292 -3.476 -13.480 1.00 43.01 C ATOM 201 CG2 VAL A 15 5.916 -5.646 -14.708 1.00 44.14 C ATOM 0 H VAL A 15 3.386 -4.435 -16.312 1.00 24.42 H new ATOM 0 HA VAL A 15 3.800 -4.476 -13.357 1.00 63.24 H new ATOM 0 HB VAL A 15 5.730 -3.685 -15.529 1.00 22.24 H new ATOM 0 HG11 VAL A 15 7.359 -3.579 -13.676 1.00 43.01 H new ATOM 0 HG12 VAL A 15 6.027 -2.419 -13.459 1.00 43.01 H new ATOM 0 HG13 VAL A 15 6.054 -3.929 -12.517 1.00 43.01 H new ATOM 0 HG21 VAL A 15 6.991 -5.706 -14.880 1.00 44.14 H new ATOM 0 HG22 VAL A 15 5.665 -6.174 -13.788 1.00 44.14 H new ATOM 0 HG23 VAL A 15 5.389 -6.105 -15.544 1.00 44.14 H new ATOM 211 N VAL A 16 3.155 -2.149 -13.130 1.00 4.05 N ATOM 212 CA VAL A 16 2.676 -0.787 -12.961 1.00 34.53 C ATOM 213 C VAL A 16 3.263 -0.201 -11.676 1.00 12.51 C ATOM 214 O VAL A 16 3.761 -0.935 -10.824 1.00 41.30 O ATOM 215 CB VAL A 16 1.146 -0.766 -12.982 1.00 52.13 C ATOM 216 CG1 VAL A 16 0.613 -1.110 -14.375 1.00 51.33 C ATOM 217 CG2 VAL A 16 0.569 -1.711 -11.926 1.00 0.23 C ATOM 0 H VAL A 16 3.189 -2.699 -12.272 1.00 4.05 H new ATOM 0 HA VAL A 16 3.009 -0.159 -13.787 1.00 34.53 H new ATOM 0 HB VAL A 16 0.822 0.246 -12.738 1.00 52.13 H new ATOM 0 HG11 VAL A 16 -0.477 -1.088 -14.363 1.00 51.33 H new ATOM 0 HG12 VAL A 16 0.983 -0.381 -15.096 1.00 51.33 H new ATOM 0 HG13 VAL A 16 0.953 -2.106 -14.659 1.00 51.33 H new ATOM 0 HG21 VAL A 16 -0.520 -1.676 -11.963 1.00 0.23 H new ATOM 0 HG22 VAL A 16 0.907 -2.728 -12.125 1.00 0.23 H new ATOM 0 HG23 VAL A 16 0.909 -1.403 -10.937 1.00 0.23 H new ATOM 227 N LYS A 17 3.186 1.119 -11.577 1.00 41.11 N ATOM 228 CA LYS A 17 3.705 1.813 -10.411 1.00 35.14 C ATOM 229 C LYS A 17 2.560 2.545 -9.708 1.00 13.34 C ATOM 230 O LYS A 17 1.525 2.814 -10.316 1.00 11.51 O ATOM 231 CB LYS A 17 4.869 2.725 -10.803 1.00 44.10 C ATOM 232 CG LYS A 17 5.510 3.358 -9.567 1.00 51.24 C ATOM 233 CD LYS A 17 6.564 4.393 -9.966 1.00 2.22 C ATOM 234 CE LYS A 17 7.963 3.946 -9.535 1.00 32.34 C ATOM 235 NZ LYS A 17 8.414 4.718 -8.355 1.00 75.13 N ATOM 0 H LYS A 17 2.772 1.725 -12.285 1.00 41.11 H new ATOM 0 HA LYS A 17 4.116 1.101 -9.696 1.00 35.14 H new ATOM 0 HB2 LYS A 17 5.616 2.151 -11.351 1.00 44.10 H new ATOM 0 HB3 LYS A 17 4.513 3.507 -11.473 1.00 44.10 H new ATOM 0 HG2 LYS A 17 4.741 3.833 -8.957 1.00 51.24 H new ATOM 0 HG3 LYS A 17 5.970 2.583 -8.954 1.00 51.24 H new ATOM 0 HD2 LYS A 17 6.542 4.542 -11.046 1.00 2.22 H new ATOM 0 HD3 LYS A 17 6.328 5.353 -9.507 1.00 2.22 H new ATOM 0 HE2 LYS A 17 7.954 2.882 -9.299 1.00 32.34 H new ATOM 0 HE3 LYS A 17 8.665 4.085 -10.357 1.00 32.34 H new ATOM 0 HZ1 LYS A 17 9.360 5.109 -8.537 1.00 75.13 H new ATOM 0 HZ2 LYS A 17 7.747 5.495 -8.173 1.00 75.13 H new ATOM 0 HZ3 LYS A 17 8.452 4.093 -7.525 1.00 75.13 H new ATOM 248 N VAL A 18 2.784 2.848 -8.437 1.00 20.40 N ATOM 249 CA VAL A 18 1.784 3.544 -7.646 1.00 13.00 C ATOM 250 C VAL A 18 2.173 5.018 -7.523 1.00 52.33 C ATOM 251 O VAL A 18 2.844 5.410 -6.569 1.00 62.13 O ATOM 252 CB VAL A 18 1.618 2.854 -6.290 1.00 11.42 C ATOM 253 CG1 VAL A 18 0.764 3.703 -5.346 1.00 4.45 C ATOM 254 CG2 VAL A 18 1.025 1.454 -6.456 1.00 51.23 C ATOM 0 H VAL A 18 3.644 2.624 -7.936 1.00 20.40 H new ATOM 0 HA VAL A 18 0.812 3.505 -8.138 1.00 13.00 H new ATOM 0 HB VAL A 18 2.607 2.747 -5.844 1.00 11.42 H new ATOM 0 HG11 VAL A 18 0.661 3.191 -4.389 1.00 4.45 H new ATOM 0 HG12 VAL A 18 1.244 4.669 -5.191 1.00 4.45 H new ATOM 0 HG13 VAL A 18 -0.222 3.854 -5.785 1.00 4.45 H new ATOM 0 HG21 VAL A 18 0.918 0.986 -5.477 1.00 51.23 H new ATOM 0 HG22 VAL A 18 0.047 1.527 -6.933 1.00 51.23 H new ATOM 0 HG23 VAL A 18 1.687 0.850 -7.076 1.00 51.23 H new ATOM 264 N LEU A 19 1.735 5.796 -8.502 1.00 52.01 N ATOM 265 CA LEU A 19 2.028 7.219 -8.517 1.00 4.15 C ATOM 266 C LEU A 19 1.248 7.907 -7.394 1.00 42.14 C ATOM 267 O LEU A 19 1.783 8.771 -6.701 1.00 40.25 O ATOM 268 CB LEU A 19 1.760 7.808 -9.902 1.00 40.11 C ATOM 269 CG LEU A 19 2.647 8.986 -10.314 1.00 34.20 C ATOM 270 CD1 LEU A 19 4.016 8.499 -10.792 1.00 50.21 C ATOM 271 CD2 LEU A 19 1.950 9.857 -11.361 1.00 31.02 C ATOM 0 H LEU A 19 1.179 5.467 -9.291 1.00 52.01 H new ATOM 0 HA LEU A 19 3.087 7.392 -8.324 1.00 4.15 H new ATOM 0 HB2 LEU A 19 1.877 7.015 -10.641 1.00 40.11 H new ATOM 0 HB3 LEU A 19 0.720 8.131 -9.943 1.00 40.11 H new ATOM 0 HG LEU A 19 2.816 9.611 -9.437 1.00 34.20 H new ATOM 0 HD11 LEU A 19 4.627 9.355 -11.079 1.00 50.21 H new ATOM 0 HD12 LEU A 19 4.510 7.954 -9.987 1.00 50.21 H new ATOM 0 HD13 LEU A 19 3.888 7.840 -11.651 1.00 50.21 H new ATOM 0 HD21 LEU A 19 2.601 10.686 -11.636 1.00 31.02 H new ATOM 0 HD22 LEU A 19 1.731 9.258 -12.245 1.00 31.02 H new ATOM 0 HD23 LEU A 19 1.020 10.248 -10.948 1.00 31.02 H new ATOM 283 N GLU A 20 -0.004 7.498 -7.249 1.00 51.35 N ATOM 284 CA GLU A 20 -0.863 8.065 -6.224 1.00 3.13 C ATOM 285 C GLU A 20 -1.561 6.951 -5.441 1.00 43.15 C ATOM 286 O GLU A 20 -2.375 6.215 -5.996 1.00 33.34 O ATOM 287 CB GLU A 20 -1.883 9.029 -6.833 1.00 61.15 C ATOM 288 CG GLU A 20 -2.991 9.360 -5.833 1.00 21.55 C ATOM 289 CD GLU A 20 -2.450 10.202 -4.674 1.00 52.04 C ATOM 290 OE1 GLU A 20 -2.159 11.422 -4.977 1.00 61.45 O ATOM 291 OE2 GLU A 20 -2.322 9.699 -3.548 1.00 65.54 O ATOM 0 H GLU A 20 -0.444 6.780 -7.825 1.00 51.35 H new ATOM 0 HA GLU A 20 -0.242 8.635 -5.533 1.00 3.13 H new ATOM 0 HB2 GLU A 20 -1.382 9.946 -7.142 1.00 61.15 H new ATOM 0 HB3 GLU A 20 -2.318 8.586 -7.729 1.00 61.15 H new ATOM 0 HG2 GLU A 20 -3.792 9.901 -6.338 1.00 21.55 H new ATOM 0 HG3 GLU A 20 -3.424 8.438 -5.446 1.00 21.55 H new ATOM 298 N GLU A 21 -1.215 6.862 -4.165 1.00 51.11 N ATOM 299 CA GLU A 21 -1.798 5.850 -3.301 1.00 73.22 C ATOM 300 C GLU A 21 -3.322 5.840 -3.448 1.00 4.40 C ATOM 301 O GLU A 21 -3.917 6.842 -3.840 1.00 32.53 O ATOM 302 CB GLU A 21 -1.389 6.072 -1.843 1.00 74.03 C ATOM 303 CG GLU A 21 -0.977 4.755 -1.183 1.00 62.12 C ATOM 304 CD GLU A 21 -0.656 4.962 0.298 1.00 2.03 C ATOM 305 OE1 GLU A 21 -1.575 5.132 1.114 1.00 31.53 O ATOM 306 OE2 GLU A 21 0.600 4.941 0.593 1.00 33.30 O ATOM 0 H GLU A 21 -0.538 7.474 -3.709 1.00 51.11 H new ATOM 0 HA GLU A 21 -1.417 4.876 -3.607 1.00 73.22 H new ATOM 0 HB2 GLU A 21 -0.562 6.780 -1.797 1.00 74.03 H new ATOM 0 HB3 GLU A 21 -2.219 6.515 -1.292 1.00 74.03 H new ATOM 0 HG2 GLU A 21 -1.780 4.025 -1.286 1.00 62.12 H new ATOM 0 HG3 GLU A 21 -0.106 4.345 -1.694 1.00 62.12 H new ATOM 313 N GLY A 22 -3.908 4.696 -3.125 1.00 44.42 N ATOM 314 CA GLY A 22 -5.350 4.542 -3.217 1.00 4.04 C ATOM 315 C GLY A 22 -5.884 3.690 -2.064 1.00 42.30 C ATOM 316 O GLY A 22 -5.112 3.059 -1.344 1.00 53.21 O ATOM 0 H GLY A 22 -3.410 3.867 -2.799 1.00 44.42 H new ATOM 0 HA2 GLY A 22 -5.826 5.522 -3.200 1.00 4.04 H new ATOM 0 HA3 GLY A 22 -5.610 4.077 -4.168 1.00 4.04 H new ATOM 320 N GLY A 23 -7.201 3.700 -1.925 1.00 32.54 N ATOM 321 CA GLY A 23 -7.848 2.936 -0.871 1.00 72.55 C ATOM 322 C GLY A 23 -8.457 1.645 -1.425 1.00 44.03 C ATOM 323 O GLY A 23 -9.590 1.298 -1.097 1.00 73.14 O ATOM 0 H GLY A 23 -7.838 4.225 -2.524 1.00 32.54 H new ATOM 0 HA2 GLY A 23 -7.123 2.696 -0.093 1.00 72.55 H new ATOM 0 HA3 GLY A 23 -8.627 3.539 -0.405 1.00 72.55 H new ATOM 327 N GLY A 24 -7.676 0.969 -2.256 1.00 10.40 N ATOM 328 CA GLY A 24 -8.123 -0.275 -2.858 1.00 1.35 C ATOM 329 C GLY A 24 -6.934 -1.116 -3.326 1.00 24.43 C ATOM 330 O GLY A 24 -5.798 -0.643 -3.331 1.00 2.11 O ATOM 0 H GLY A 24 -6.736 1.260 -2.526 1.00 10.40 H new ATOM 0 HA2 GLY A 24 -8.712 -0.841 -2.136 1.00 1.35 H new ATOM 0 HA3 GLY A 24 -8.776 -0.060 -3.704 1.00 1.35 H new ATOM 334 N THR A 25 -7.235 -2.348 -3.709 1.00 14.45 N ATOM 335 CA THR A 25 -6.205 -3.260 -4.177 1.00 61.11 C ATOM 336 C THR A 25 -6.264 -3.393 -5.700 1.00 73.45 C ATOM 337 O THR A 25 -7.347 -3.483 -6.277 1.00 44.55 O ATOM 338 CB THR A 25 -6.382 -4.590 -3.443 1.00 72.51 C ATOM 339 OG1 THR A 25 -5.870 -4.337 -2.137 1.00 72.14 O ATOM 340 CG2 THR A 25 -5.470 -5.689 -3.995 1.00 2.40 C ATOM 0 H THR A 25 -8.178 -2.736 -3.705 1.00 14.45 H new ATOM 0 HA THR A 25 -5.208 -2.880 -3.954 1.00 61.11 H new ATOM 0 HB THR A 25 -7.421 -4.910 -3.517 1.00 72.51 H new ATOM 0 HG1 THR A 25 -5.948 -5.148 -1.592 1.00 72.14 H new ATOM 0 HG21 THR A 25 -5.635 -6.612 -3.439 1.00 2.40 H new ATOM 0 HG22 THR A 25 -5.696 -5.854 -5.048 1.00 2.40 H new ATOM 0 HG23 THR A 25 -4.429 -5.384 -3.891 1.00 2.40 H new ATOM 348 N LEU A 26 -5.087 -3.402 -6.307 1.00 73.01 N ATOM 349 CA LEU A 26 -4.990 -3.523 -7.752 1.00 74.43 C ATOM 350 C LEU A 26 -5.165 -4.990 -8.149 1.00 12.21 C ATOM 351 O LEU A 26 -4.363 -5.841 -7.767 1.00 50.31 O ATOM 352 CB LEU A 26 -3.687 -2.900 -8.257 1.00 32.25 C ATOM 353 CG LEU A 26 -3.220 -1.640 -7.526 1.00 42.24 C ATOM 354 CD1 LEU A 26 -1.736 -1.374 -7.787 1.00 61.10 C ATOM 355 CD2 LEU A 26 -4.091 -0.438 -7.896 1.00 1.24 C ATOM 0 H LEU A 26 -4.191 -3.327 -5.824 1.00 73.01 H new ATOM 0 HA LEU A 26 -5.791 -2.963 -8.235 1.00 74.43 H new ATOM 0 HB2 LEU A 26 -2.898 -3.649 -8.188 1.00 32.25 H new ATOM 0 HB3 LEU A 26 -3.808 -2.660 -9.313 1.00 32.25 H new ATOM 0 HG LEU A 26 -3.335 -1.804 -6.454 1.00 42.24 H new ATOM 0 HD11 LEU A 26 -1.429 -0.473 -7.256 1.00 61.10 H new ATOM 0 HD12 LEU A 26 -1.147 -2.221 -7.435 1.00 61.10 H new ATOM 0 HD13 LEU A 26 -1.573 -1.238 -8.856 1.00 61.10 H new ATOM 0 HD21 LEU A 26 -3.738 0.445 -7.363 1.00 1.24 H new ATOM 0 HD22 LEU A 26 -4.031 -0.262 -8.970 1.00 1.24 H new ATOM 0 HD23 LEU A 26 -5.126 -0.640 -7.619 1.00 1.24 H new ATOM 367 N VAL A 27 -6.219 -5.242 -8.912 1.00 53.22 N ATOM 368 CA VAL A 27 -6.509 -6.592 -9.365 1.00 70.13 C ATOM 369 C VAL A 27 -6.177 -6.708 -10.854 1.00 65.35 C ATOM 370 O VAL A 27 -6.324 -5.743 -11.604 1.00 71.50 O ATOM 371 CB VAL A 27 -7.963 -6.949 -9.048 1.00 41.35 C ATOM 372 CG1 VAL A 27 -8.386 -8.224 -9.781 1.00 74.15 C ATOM 373 CG2 VAL A 27 -8.177 -7.087 -7.539 1.00 71.12 C ATOM 0 H VAL A 27 -6.882 -4.534 -9.228 1.00 53.22 H new ATOM 0 HA VAL A 27 -5.887 -7.314 -8.836 1.00 70.13 H new ATOM 0 HB VAL A 27 -8.594 -6.134 -9.402 1.00 41.35 H new ATOM 0 HG11 VAL A 27 -9.423 -8.456 -9.539 1.00 74.15 H new ATOM 0 HG12 VAL A 27 -8.289 -8.075 -10.856 1.00 74.15 H new ATOM 0 HG13 VAL A 27 -7.747 -9.051 -9.471 1.00 74.15 H new ATOM 0 HG21 VAL A 27 -9.218 -7.341 -7.341 1.00 71.12 H new ATOM 0 HG22 VAL A 27 -7.531 -7.874 -7.150 1.00 71.12 H new ATOM 0 HG23 VAL A 27 -7.934 -6.144 -7.049 1.00 71.12 H new ATOM 383 N CYS A 28 -5.733 -7.896 -11.238 1.00 43.11 N ATOM 384 CA CYS A 28 -5.378 -8.150 -12.624 1.00 22.14 C ATOM 385 C CYS A 28 -5.418 -9.661 -12.860 1.00 25.31 C ATOM 386 O CYS A 28 -4.763 -10.422 -12.149 1.00 2.13 O ATOM 387 CB CYS A 28 -4.015 -7.553 -12.977 1.00 44.23 C ATOM 388 SG CYS A 28 -3.607 -7.575 -14.761 1.00 44.35 S ATOM 0 H CYS A 28 -5.611 -8.693 -10.613 1.00 43.11 H new ATOM 0 HA CYS A 28 -6.096 -7.661 -13.282 1.00 22.14 H new ATOM 0 HB2 CYS A 28 -3.983 -6.522 -12.624 1.00 44.23 H new ATOM 0 HB3 CYS A 28 -3.243 -8.100 -12.435 1.00 44.23 H new ATOM 0 HG CYS A 28 -3.802 -8.769 -15.236 1.00 44.35 H new ATOM 393 N CYS A 29 -6.192 -10.052 -13.862 1.00 65.31 N ATOM 394 CA CYS A 29 -6.324 -11.458 -14.200 1.00 74.14 C ATOM 395 C CYS A 29 -6.883 -12.195 -12.982 1.00 74.02 C ATOM 396 O CYS A 29 -6.317 -13.195 -12.543 1.00 71.32 O ATOM 397 CB CYS A 29 -4.996 -12.055 -14.669 1.00 74.22 C ATOM 398 SG CYS A 29 -4.231 -11.201 -16.095 1.00 41.22 S ATOM 0 H CYS A 29 -6.734 -9.419 -14.450 1.00 65.31 H new ATOM 0 HA CYS A 29 -7.012 -11.569 -15.038 1.00 74.14 H new ATOM 0 HB2 CYS A 29 -4.293 -12.041 -13.836 1.00 74.22 H new ATOM 0 HB3 CYS A 29 -5.157 -13.100 -14.933 1.00 74.22 H new ATOM 0 HG CYS A 29 -3.061 -10.749 -15.753 1.00 41.22 H new ATOM 403 N GLY A 30 -7.988 -11.673 -12.469 1.00 43.32 N ATOM 404 CA GLY A 30 -8.629 -12.268 -11.310 1.00 34.41 C ATOM 405 C GLY A 30 -7.607 -12.568 -10.211 1.00 33.04 C ATOM 406 O GLY A 30 -7.838 -13.425 -9.360 1.00 0.45 O ATOM 0 H GLY A 30 -8.455 -10.844 -12.836 1.00 43.32 H new ATOM 0 HA2 GLY A 30 -9.393 -11.592 -10.926 1.00 34.41 H new ATOM 0 HA3 GLY A 30 -9.135 -13.188 -11.602 1.00 34.41 H new ATOM 410 N GLU A 31 -6.499 -11.843 -10.265 1.00 70.55 N ATOM 411 CA GLU A 31 -5.440 -12.021 -9.286 1.00 34.15 C ATOM 412 C GLU A 31 -5.041 -10.671 -8.686 1.00 1.14 C ATOM 413 O GLU A 31 -5.063 -9.651 -9.374 1.00 60.43 O ATOM 414 CB GLU A 31 -4.231 -12.724 -9.905 1.00 33.52 C ATOM 415 CG GLU A 31 -3.045 -12.729 -8.939 1.00 14.42 C ATOM 416 CD GLU A 31 -1.744 -13.060 -9.671 1.00 22.42 C ATOM 417 OE1 GLU A 31 -1.536 -12.605 -10.805 1.00 52.30 O ATOM 418 OE2 GLU A 31 -0.930 -13.821 -9.020 1.00 2.44 O ATOM 0 H GLU A 31 -6.312 -11.131 -10.971 1.00 70.55 H new ATOM 0 HA GLU A 31 -5.816 -12.657 -8.485 1.00 34.15 H new ATOM 0 HB2 GLU A 31 -4.496 -13.749 -10.166 1.00 33.52 H new ATOM 0 HB3 GLU A 31 -3.949 -12.222 -10.830 1.00 33.52 H new ATOM 0 HG2 GLU A 31 -2.958 -11.754 -8.459 1.00 14.42 H new ATOM 0 HG3 GLU A 31 -3.218 -13.460 -8.149 1.00 14.42 H new ATOM 425 N ASP A 32 -4.686 -10.708 -7.409 1.00 75.14 N ATOM 426 CA ASP A 32 -4.283 -9.500 -6.710 1.00 20.34 C ATOM 427 C ASP A 32 -2.840 -9.156 -7.086 1.00 22.10 C ATOM 428 O ASP A 32 -1.901 -9.770 -6.582 1.00 25.50 O ATOM 429 CB ASP A 32 -4.342 -9.696 -5.194 1.00 15.03 C ATOM 430 CG ASP A 32 -5.536 -10.513 -4.694 1.00 2.30 C ATOM 431 OD1 ASP A 32 -5.714 -11.680 -5.072 1.00 34.13 O ATOM 432 OD2 ASP A 32 -6.313 -9.894 -3.870 1.00 73.14 O ATOM 0 H ASP A 32 -4.669 -11.555 -6.841 1.00 75.14 H new ATOM 0 HA ASP A 32 -4.965 -8.700 -6.997 1.00 20.34 H new ATOM 0 HB2 ASP A 32 -3.424 -10.186 -4.870 1.00 15.03 H new ATOM 0 HB3 ASP A 32 -4.366 -8.716 -4.717 1.00 15.03 H new ATOM 437 N MET A 33 -2.710 -8.175 -7.967 1.00 65.52 N ATOM 438 CA MET A 33 -1.398 -7.742 -8.416 1.00 60.53 C ATOM 439 C MET A 33 -0.378 -7.812 -7.277 1.00 12.41 C ATOM 440 O MET A 33 -0.602 -7.253 -6.205 1.00 24.13 O ATOM 441 CB MET A 33 -1.484 -6.306 -8.937 1.00 71.11 C ATOM 442 CG MET A 33 -1.762 -6.285 -10.441 1.00 45.21 C ATOM 443 SD MET A 33 -0.756 -5.038 -11.229 1.00 15.13 S ATOM 444 CE MET A 33 -1.668 -3.571 -10.775 1.00 33.31 C ATOM 0 H MET A 33 -3.492 -7.668 -8.382 1.00 65.52 H new ATOM 0 HA MET A 33 -1.070 -8.408 -9.214 1.00 60.53 H new ATOM 0 HB2 MET A 33 -2.274 -5.771 -8.410 1.00 71.11 H new ATOM 0 HB3 MET A 33 -0.551 -5.783 -8.729 1.00 71.11 H new ATOM 0 HG2 MET A 33 -1.548 -7.263 -10.873 1.00 45.21 H new ATOM 0 HG3 MET A 33 -2.817 -6.081 -10.622 1.00 45.21 H new ATOM 0 HE1 MET A 33 -1.833 -2.957 -11.660 1.00 33.31 H new ATOM 0 HE2 MET A 33 -2.629 -3.858 -10.348 1.00 33.31 H new ATOM 0 HE3 MET A 33 -1.099 -3.002 -10.039 1.00 33.31 H new ATOM 454 N VAL A 34 0.719 -8.503 -7.550 1.00 11.43 N ATOM 455 CA VAL A 34 1.774 -8.652 -6.562 1.00 23.54 C ATOM 456 C VAL A 34 2.625 -7.381 -6.534 1.00 32.32 C ATOM 457 O VAL A 34 2.577 -6.577 -7.463 1.00 14.31 O ATOM 458 CB VAL A 34 2.590 -9.912 -6.855 1.00 23.10 C ATOM 459 CG1 VAL A 34 3.561 -10.215 -5.711 1.00 74.44 C ATOM 460 CG2 VAL A 34 1.676 -11.107 -7.128 1.00 54.04 C ATOM 0 H VAL A 34 0.900 -8.966 -8.441 1.00 11.43 H new ATOM 0 HA VAL A 34 1.350 -8.780 -5.566 1.00 23.54 H new ATOM 0 HB VAL A 34 3.178 -9.728 -7.754 1.00 23.10 H new ATOM 0 HG11 VAL A 34 4.129 -11.116 -5.945 1.00 74.44 H new ATOM 0 HG12 VAL A 34 4.246 -9.377 -5.584 1.00 74.44 H new ATOM 0 HG13 VAL A 34 3.000 -10.369 -4.789 1.00 74.44 H new ATOM 0 HG21 VAL A 34 2.282 -11.989 -7.333 1.00 54.04 H new ATOM 0 HG22 VAL A 34 1.049 -11.292 -6.256 1.00 54.04 H new ATOM 0 HG23 VAL A 34 1.044 -10.892 -7.990 1.00 54.04 H new ATOM 470 N LYS A 35 3.386 -7.240 -5.458 1.00 40.03 N ATOM 471 CA LYS A 35 4.247 -6.080 -5.297 1.00 60.42 C ATOM 472 C LYS A 35 5.709 -6.530 -5.319 1.00 21.21 C ATOM 473 O LYS A 35 6.056 -7.553 -4.733 1.00 30.44 O ATOM 474 CB LYS A 35 3.862 -5.298 -4.040 1.00 42.12 C ATOM 475 CG LYS A 35 4.604 -5.832 -2.813 1.00 64.50 C ATOM 476 CD LYS A 35 5.861 -5.008 -2.530 1.00 4.34 C ATOM 477 CE LYS A 35 5.510 -3.707 -1.804 1.00 45.24 C ATOM 478 NZ LYS A 35 6.621 -3.292 -0.918 1.00 50.02 N ATOM 0 H LYS A 35 3.424 -7.910 -4.689 1.00 40.03 H new ATOM 0 HA LYS A 35 4.114 -5.387 -6.128 1.00 60.42 H new ATOM 0 HB2 LYS A 35 4.094 -4.242 -4.179 1.00 42.12 H new ATOM 0 HB3 LYS A 35 2.786 -5.369 -3.878 1.00 42.12 H new ATOM 0 HG2 LYS A 35 3.945 -5.806 -1.945 1.00 64.50 H new ATOM 0 HG3 LYS A 35 4.877 -6.875 -2.974 1.00 64.50 H new ATOM 0 HD2 LYS A 35 6.554 -5.591 -1.924 1.00 4.34 H new ATOM 0 HD3 LYS A 35 6.370 -4.780 -3.467 1.00 4.34 H new ATOM 0 HE2 LYS A 35 5.304 -2.922 -2.531 1.00 45.24 H new ATOM 0 HE3 LYS A 35 4.601 -3.844 -1.218 1.00 45.24 H new ATOM 0 HZ1 LYS A 35 6.762 -2.265 -0.996 1.00 50.02 H new ATOM 0 HZ2 LYS A 35 6.390 -3.536 0.066 1.00 50.02 H new ATOM 0 HZ3 LYS A 35 7.493 -3.783 -1.201 1.00 50.02 H new ATOM 491 N GLN A 36 6.527 -5.742 -6.002 1.00 53.31 N ATOM 492 CA GLN A 36 7.944 -6.046 -6.107 1.00 41.33 C ATOM 493 C GLN A 36 8.677 -5.600 -4.841 1.00 25.12 C ATOM 494 O GLN A 36 9.056 -4.437 -4.714 1.00 43.15 O ATOM 495 CB GLN A 36 8.553 -5.394 -7.351 1.00 31.31 C ATOM 496 CG GLN A 36 7.600 -5.496 -8.544 1.00 63.04 C ATOM 497 CD GLN A 36 7.594 -6.913 -9.122 1.00 13.31 C ATOM 498 OE1 GLN A 36 8.447 -7.296 -9.906 1.00 2.45 O ATOM 499 NE2 GLN A 36 6.586 -7.668 -8.692 1.00 24.24 N ATOM 0 H GLN A 36 6.235 -4.894 -6.488 1.00 53.31 H new ATOM 0 HA GLN A 36 8.058 -7.125 -6.209 1.00 41.33 H new ATOM 0 HB2 GLN A 36 8.774 -4.347 -7.146 1.00 31.31 H new ATOM 0 HB3 GLN A 36 9.499 -5.878 -7.594 1.00 31.31 H new ATOM 0 HG2 GLN A 36 6.592 -5.222 -8.233 1.00 63.04 H new ATOM 0 HG3 GLN A 36 7.900 -4.786 -9.315 1.00 63.04 H new ATOM 0 HE21 GLN A 36 5.906 -7.285 -8.035 1.00 24.24 H new ATOM 0 HE22 GLN A 36 6.493 -8.630 -9.019 1.00 24.24 H new ATOM 548 N GLY B 4 4.393 2.982 -20.581 1.00 23.41 N ATOM 549 CA GLY B 4 4.448 4.434 -20.554 1.00 64.31 C ATOM 550 C GLY B 4 3.045 5.034 -20.443 1.00 65.23 C ATOM 551 O GLY B 4 2.868 6.241 -20.600 1.00 64.32 O ATOM 0 HA2 GLY B 4 5.056 4.763 -19.711 1.00 64.31 H new ATOM 0 HA3 GLY B 4 4.933 4.800 -21.459 1.00 64.31 H new ATOM 555 N ASP B 5 2.084 4.163 -20.172 1.00 44.10 N ATOM 556 CA ASP B 5 0.702 4.592 -20.038 1.00 21.32 C ATOM 557 C ASP B 5 0.397 4.858 -18.562 1.00 71.33 C ATOM 558 O ASP B 5 0.966 4.216 -17.681 1.00 10.04 O ATOM 559 CB ASP B 5 -0.261 3.511 -20.533 1.00 21.44 C ATOM 560 CG ASP B 5 -0.634 3.606 -22.013 1.00 12.00 C ATOM 561 OD1 ASP B 5 0.028 4.303 -22.796 1.00 31.32 O ATOM 562 OD2 ASP B 5 -1.669 2.917 -22.359 1.00 43.25 O ATOM 0 H ASP B 5 2.235 3.163 -20.042 1.00 44.10 H new ATOM 0 HA ASP B 5 0.569 5.494 -20.636 1.00 21.32 H new ATOM 0 HB2 ASP B 5 0.187 2.535 -20.349 1.00 21.44 H new ATOM 0 HB3 ASP B 5 -1.174 3.560 -19.940 1.00 21.44 H new ATOM 567 N VAL B 6 -0.502 5.806 -18.339 1.00 34.33 N ATOM 568 CA VAL B 6 -0.890 6.165 -16.985 1.00 24.11 C ATOM 569 C VAL B 6 -2.388 5.911 -16.805 1.00 12.23 C ATOM 570 O VAL B 6 -3.188 6.246 -17.677 1.00 71.43 O ATOM 571 CB VAL B 6 -0.489 7.612 -16.693 1.00 24.24 C ATOM 572 CG1 VAL B 6 -1.466 8.263 -15.711 1.00 4.35 C ATOM 573 CG2 VAL B 6 0.947 7.688 -16.169 1.00 55.12 C ATOM 0 H VAL B 6 -0.972 6.336 -19.073 1.00 34.33 H new ATOM 0 HA VAL B 6 -0.366 5.544 -16.259 1.00 24.11 H new ATOM 0 HB VAL B 6 -0.534 8.168 -17.629 1.00 24.24 H new ATOM 0 HG11 VAL B 6 -1.159 9.291 -15.520 1.00 4.35 H new ATOM 0 HG12 VAL B 6 -2.469 8.257 -16.138 1.00 4.35 H new ATOM 0 HG13 VAL B 6 -1.467 7.705 -14.775 1.00 4.35 H new ATOM 0 HG21 VAL B 6 1.207 8.728 -15.969 1.00 55.12 H new ATOM 0 HG22 VAL B 6 1.029 7.110 -15.248 1.00 55.12 H new ATOM 0 HG23 VAL B 6 1.629 7.280 -16.915 1.00 55.12 H new ATOM 583 N TYR B 7 -2.723 5.321 -15.666 1.00 51.40 N ATOM 584 CA TYR B 7 -4.110 5.018 -15.360 1.00 54.25 C ATOM 585 C TYR B 7 -4.504 5.574 -13.990 1.00 4.52 C ATOM 586 O TYR B 7 -3.789 5.378 -13.008 1.00 44.24 O ATOM 587 CB TYR B 7 -4.212 3.492 -15.326 1.00 1.34 C ATOM 588 CG TYR B 7 -4.556 2.861 -16.677 1.00 11.31 C ATOM 589 CD1 TYR B 7 -3.691 2.998 -17.743 1.00 43.34 C ATOM 590 CD2 TYR B 7 -5.732 2.155 -16.829 1.00 3.24 C ATOM 591 CE1 TYR B 7 -4.016 2.404 -19.014 1.00 4.01 C ATOM 592 CE2 TYR B 7 -6.057 1.562 -18.100 1.00 64.33 C ATOM 593 CZ TYR B 7 -5.182 1.715 -19.130 1.00 52.33 C ATOM 594 OH TYR B 7 -5.489 1.155 -20.331 1.00 5.15 O ATOM 0 H TYR B 7 -2.057 5.045 -14.944 1.00 51.40 H new ATOM 0 HA TYR B 7 -4.772 5.465 -16.102 1.00 54.25 H new ATOM 0 HB2 TYR B 7 -3.264 3.082 -14.976 1.00 1.34 H new ATOM 0 HB3 TYR B 7 -4.971 3.205 -14.599 1.00 1.34 H new ATOM 0 HD1 TYR B 7 -2.771 3.550 -17.624 1.00 43.34 H new ATOM 0 HD2 TYR B 7 -6.409 2.047 -15.994 1.00 3.24 H new ATOM 0 HE1 TYR B 7 -3.348 2.504 -19.857 1.00 4.01 H new ATOM 0 HE2 TYR B 7 -6.975 1.008 -18.233 1.00 64.33 H new ATOM 0 HH TYR B 7 -6.351 0.693 -20.266 1.00 5.15 H new ATOM 604 N LYS B 8 -5.639 6.257 -13.967 1.00 23.12 N ATOM 605 CA LYS B 8 -6.135 6.843 -12.733 1.00 51.24 C ATOM 606 C LYS B 8 -7.565 6.358 -12.483 1.00 1.41 C ATOM 607 O LYS B 8 -8.284 6.025 -13.423 1.00 52.15 O ATOM 608 CB LYS B 8 -6.000 8.367 -12.772 1.00 33.04 C ATOM 609 CG LYS B 8 -7.042 9.032 -11.870 1.00 32.52 C ATOM 610 CD LYS B 8 -6.665 10.485 -11.577 1.00 14.31 C ATOM 611 CE LYS B 8 -7.567 11.078 -10.493 1.00 33.44 C ATOM 612 NZ LYS B 8 -8.671 11.852 -11.103 1.00 13.41 N ATOM 0 H LYS B 8 -6.229 6.418 -14.783 1.00 23.12 H new ATOM 0 HA LYS B 8 -5.533 6.514 -11.885 1.00 51.24 H new ATOM 0 HB2 LYS B 8 -4.999 8.655 -12.452 1.00 33.04 H new ATOM 0 HB3 LYS B 8 -6.121 8.721 -13.796 1.00 33.04 H new ATOM 0 HG2 LYS B 8 -8.020 8.996 -12.350 1.00 32.52 H new ATOM 0 HG3 LYS B 8 -7.125 8.478 -10.935 1.00 32.52 H new ATOM 0 HD2 LYS B 8 -5.624 10.537 -11.257 1.00 14.31 H new ATOM 0 HD3 LYS B 8 -6.749 11.077 -12.488 1.00 14.31 H new ATOM 0 HE2 LYS B 8 -7.974 10.279 -9.873 1.00 33.44 H new ATOM 0 HE3 LYS B 8 -6.982 11.723 -9.837 1.00 33.44 H new ATOM 0 HZ1 LYS B 8 -9.273 12.247 -10.353 1.00 13.41 H new ATOM 0 HZ2 LYS B 8 -8.277 12.626 -11.675 1.00 13.41 H new ATOM 0 HZ3 LYS B 8 -9.239 11.227 -11.710 1.00 13.41 H new ATOM 625 N CYS B 9 -7.933 6.334 -11.210 1.00 42.25 N ATOM 626 CA CYS B 9 -9.264 5.896 -10.825 1.00 41.12 C ATOM 627 C CYS B 9 -10.178 7.123 -10.774 1.00 63.45 C ATOM 628 O CYS B 9 -9.707 8.255 -10.860 1.00 1.34 O ATOM 629 CB CYS B 9 -9.247 5.142 -9.494 1.00 42.21 C ATOM 630 SG CYS B 9 -10.718 4.094 -9.186 1.00 45.33 S ATOM 0 H CYS B 9 -7.333 6.611 -10.433 1.00 42.25 H new ATOM 0 HA CYS B 9 -9.646 5.191 -11.563 1.00 41.12 H new ATOM 0 HB2 CYS B 9 -8.357 4.514 -9.460 1.00 42.21 H new ATOM 0 HB3 CYS B 9 -9.158 5.866 -8.684 1.00 42.21 H new ATOM 0 HG CYS B 9 -10.350 2.853 -9.070 1.00 45.33 H new ATOM 635 N GLU B 10 -11.468 6.853 -10.638 1.00 1.50 N ATOM 636 CA GLU B 10 -12.452 7.921 -10.576 1.00 41.12 C ATOM 637 C GLU B 10 -13.159 7.912 -9.219 1.00 1.51 C ATOM 638 O GLU B 10 -14.147 8.620 -9.026 1.00 2.05 O ATOM 639 CB GLU B 10 -13.460 7.804 -11.720 1.00 53.44 C ATOM 640 CG GLU B 10 -12.808 8.141 -13.063 1.00 11.41 C ATOM 641 CD GLU B 10 -12.277 9.577 -13.069 1.00 65.41 C ATOM 642 OE1 GLU B 10 -11.081 9.717 -12.607 1.00 2.54 O ATOM 643 OE2 GLU B 10 -12.986 10.499 -13.497 1.00 32.35 O ATOM 0 H GLU B 10 -11.854 5.912 -10.569 1.00 1.50 H new ATOM 0 HA GLU B 10 -11.934 8.874 -10.688 1.00 41.12 H new ATOM 0 HB2 GLU B 10 -13.864 6.792 -11.752 1.00 53.44 H new ATOM 0 HB3 GLU B 10 -14.299 8.476 -11.540 1.00 53.44 H new ATOM 0 HG2 GLU B 10 -11.991 7.446 -13.259 1.00 11.41 H new ATOM 0 HG3 GLU B 10 -13.534 8.014 -13.866 1.00 11.41 H new ATOM 650 N LEU B 11 -12.626 7.104 -8.315 1.00 50.33 N ATOM 651 CA LEU B 11 -13.193 6.995 -6.982 1.00 32.14 C ATOM 652 C LEU B 11 -12.065 7.016 -5.948 1.00 55.25 C ATOM 653 O LEU B 11 -11.927 7.979 -5.196 1.00 14.53 O ATOM 654 CB LEU B 11 -14.095 5.762 -6.882 1.00 64.04 C ATOM 655 CG LEU B 11 -14.217 5.130 -5.495 1.00 22.21 C ATOM 656 CD1 LEU B 11 -15.073 5.997 -4.571 1.00 75.41 C ATOM 657 CD2 LEU B 11 -14.744 3.697 -5.590 1.00 11.14 C ATOM 0 H LEU B 11 -11.807 6.518 -8.479 1.00 50.33 H new ATOM 0 HA LEU B 11 -13.835 7.850 -6.771 1.00 32.14 H new ATOM 0 HB2 LEU B 11 -15.093 6.038 -7.222 1.00 64.04 H new ATOM 0 HB3 LEU B 11 -13.721 5.006 -7.572 1.00 64.04 H new ATOM 0 HG LEU B 11 -13.221 5.077 -5.054 1.00 22.21 H new ATOM 0 HD11 LEU B 11 -15.144 5.525 -3.591 1.00 75.41 H new ATOM 0 HD12 LEU B 11 -14.615 6.981 -4.467 1.00 75.41 H new ATOM 0 HD13 LEU B 11 -16.071 6.105 -4.995 1.00 75.41 H new ATOM 0 HD21 LEU B 11 -14.821 3.271 -4.590 1.00 11.14 H new ATOM 0 HD22 LEU B 11 -15.728 3.701 -6.060 1.00 11.14 H new ATOM 0 HD23 LEU B 11 -14.059 3.096 -6.188 1.00 11.14 H new ATOM 669 N CYS B 12 -11.289 5.943 -5.945 1.00 62.11 N ATOM 670 CA CYS B 12 -10.177 5.827 -5.017 1.00 21.43 C ATOM 671 C CYS B 12 -9.136 6.888 -5.378 1.00 24.41 C ATOM 672 O CYS B 12 -8.203 7.132 -4.616 1.00 0.54 O ATOM 673 CB CYS B 12 -9.581 4.418 -5.020 1.00 32.40 C ATOM 674 SG CYS B 12 -8.544 4.027 -6.476 1.00 52.23 S ATOM 0 H CYS B 12 -11.408 5.146 -6.570 1.00 62.11 H new ATOM 0 HA CYS B 12 -10.531 5.998 -4.000 1.00 21.43 H new ATOM 0 HB2 CYS B 12 -8.981 4.291 -4.119 1.00 32.40 H new ATOM 0 HB3 CYS B 12 -10.394 3.694 -4.966 1.00 32.40 H new ATOM 0 HG CYS B 12 -9.300 3.903 -7.526 1.00 52.23 H new ATOM 679 N GLY B 13 -9.330 7.488 -6.544 1.00 2.35 N ATOM 680 CA GLY B 13 -8.418 8.516 -7.016 1.00 14.51 C ATOM 681 C GLY B 13 -6.969 8.030 -6.969 1.00 72.13 C ATOM 682 O GLY B 13 -6.084 8.747 -6.507 1.00 61.05 O ATOM 0 H GLY B 13 -10.105 7.282 -7.175 1.00 2.35 H new ATOM 0 HA2 GLY B 13 -8.678 8.796 -8.037 1.00 14.51 H new ATOM 0 HA3 GLY B 13 -8.525 9.411 -6.403 1.00 14.51 H new ATOM 686 N GLN B 14 -6.772 6.812 -7.454 1.00 0.23 N ATOM 687 CA GLN B 14 -5.446 6.220 -7.474 1.00 24.44 C ATOM 688 C GLN B 14 -4.809 6.390 -8.854 1.00 21.10 C ATOM 689 O GLN B 14 -5.485 6.265 -9.874 1.00 31.33 O ATOM 690 CB GLN B 14 -5.497 4.745 -7.071 1.00 30.35 C ATOM 691 CG GLN B 14 -4.141 4.071 -7.283 1.00 44.13 C ATOM 692 CD GLN B 14 -3.815 3.118 -6.131 1.00 25.22 C ATOM 693 OE1 GLN B 14 -2.949 3.369 -5.309 1.00 51.22 O ATOM 694 NE2 GLN B 14 -4.555 2.014 -6.117 1.00 35.24 N ATOM 0 H GLN B 14 -7.509 6.220 -7.836 1.00 0.23 H new ATOM 0 HA GLN B 14 -4.827 6.740 -6.743 1.00 24.44 H new ATOM 0 HB2 GLN B 14 -5.789 4.660 -6.024 1.00 30.35 H new ATOM 0 HB3 GLN B 14 -6.258 4.230 -7.657 1.00 30.35 H new ATOM 0 HG2 GLN B 14 -4.148 3.521 -8.224 1.00 44.13 H new ATOM 0 HG3 GLN B 14 -3.363 4.830 -7.363 1.00 44.13 H new ATOM 0 HE21 GLN B 14 -5.264 1.866 -6.836 1.00 35.24 H new ATOM 0 HE22 GLN B 14 -4.414 1.315 -5.388 1.00 35.24 H new ATOM 703 N VAL B 15 -3.514 6.672 -8.843 1.00 22.51 N ATOM 704 CA VAL B 15 -2.778 6.859 -10.081 1.00 40.33 C ATOM 705 C VAL B 15 -1.616 5.866 -10.135 1.00 21.44 C ATOM 706 O VAL B 15 -0.871 5.723 -9.167 1.00 22.12 O ATOM 707 CB VAL B 15 -2.325 8.316 -10.206 1.00 15.13 C ATOM 708 CG1 VAL B 15 -1.703 8.581 -11.578 1.00 41.53 C ATOM 709 CG2 VAL B 15 -3.486 9.276 -9.936 1.00 31.34 C ATOM 0 H VAL B 15 -2.956 6.775 -7.995 1.00 22.51 H new ATOM 0 HA VAL B 15 -3.419 6.656 -10.939 1.00 40.33 H new ATOM 0 HB VAL B 15 -1.559 8.495 -9.451 1.00 15.13 H new ATOM 0 HG11 VAL B 15 -1.390 9.623 -11.640 1.00 41.53 H new ATOM 0 HG12 VAL B 15 -0.837 7.933 -11.716 1.00 41.53 H new ATOM 0 HG13 VAL B 15 -2.438 8.376 -12.356 1.00 41.53 H new ATOM 0 HG21 VAL B 15 -3.137 10.304 -10.031 1.00 31.34 H new ATOM 0 HG22 VAL B 15 -4.283 9.095 -10.657 1.00 31.34 H new ATOM 0 HG23 VAL B 15 -3.865 9.113 -8.927 1.00 31.34 H new ATOM 719 N VAL B 16 -1.497 5.204 -11.278 1.00 4.51 N ATOM 720 CA VAL B 16 -0.438 4.228 -11.470 1.00 3.04 C ATOM 721 C VAL B 16 0.101 4.342 -12.898 1.00 22.34 C ATOM 722 O VAL B 16 -0.544 4.930 -13.763 1.00 55.25 O ATOM 723 CB VAL B 16 -0.951 2.826 -11.134 1.00 41.20 C ATOM 724 CG1 VAL B 16 -1.273 2.704 -9.643 1.00 61.12 C ATOM 725 CG2 VAL B 16 -2.167 2.468 -11.989 1.00 15.34 C ATOM 0 H VAL B 16 -2.116 5.325 -12.079 1.00 4.51 H new ATOM 0 HA VAL B 16 0.392 4.426 -10.792 1.00 3.04 H new ATOM 0 HB VAL B 16 -0.159 2.114 -11.365 1.00 41.20 H new ATOM 0 HG11 VAL B 16 -1.636 1.698 -9.430 1.00 61.12 H new ATOM 0 HG12 VAL B 16 -0.373 2.896 -9.059 1.00 61.12 H new ATOM 0 HG13 VAL B 16 -2.040 3.431 -9.376 1.00 61.12 H new ATOM 0 HG21 VAL B 16 -2.512 1.467 -11.730 1.00 15.34 H new ATOM 0 HG22 VAL B 16 -2.966 3.186 -11.804 1.00 15.34 H new ATOM 0 HG23 VAL B 16 -1.891 2.496 -13.043 1.00 15.34 H new ATOM 735 N LYS B 17 1.278 3.768 -13.098 1.00 41.05 N ATOM 736 CA LYS B 17 1.911 3.797 -14.407 1.00 10.03 C ATOM 737 C LYS B 17 1.987 2.375 -14.964 1.00 31.35 C ATOM 738 O LYS B 17 1.814 1.405 -14.225 1.00 61.25 O ATOM 739 CB LYS B 17 3.268 4.501 -14.330 1.00 14.04 C ATOM 740 CG LYS B 17 3.521 5.339 -15.585 1.00 25.24 C ATOM 741 CD LYS B 17 5.020 5.438 -15.883 1.00 14.11 C ATOM 742 CE LYS B 17 5.524 6.869 -15.685 1.00 3.21 C ATOM 743 NZ LYS B 17 5.621 7.189 -14.243 1.00 64.40 N ATOM 0 H LYS B 17 1.810 3.281 -12.377 1.00 41.05 H new ATOM 0 HA LYS B 17 1.313 4.382 -15.106 1.00 10.03 H new ATOM 0 HB2 LYS B 17 3.301 5.141 -13.448 1.00 14.04 H new ATOM 0 HB3 LYS B 17 4.060 3.761 -14.216 1.00 14.04 H new ATOM 0 HG2 LYS B 17 3.006 4.892 -16.435 1.00 25.24 H new ATOM 0 HG3 LYS B 17 3.106 6.338 -15.450 1.00 25.24 H new ATOM 0 HD2 LYS B 17 5.570 4.761 -15.229 1.00 14.11 H new ATOM 0 HD3 LYS B 17 5.213 5.119 -16.907 1.00 14.11 H new ATOM 0 HE2 LYS B 17 6.500 6.986 -16.156 1.00 3.21 H new ATOM 0 HE3 LYS B 17 4.848 7.570 -16.175 1.00 3.21 H new ATOM 0 HZ1 LYS B 17 5.964 8.164 -14.126 1.00 64.40 H new ATOM 0 HZ2 LYS B 17 4.683 7.097 -13.803 1.00 64.40 H new ATOM 0 HZ3 LYS B 17 6.284 6.531 -13.785 1.00 64.40 H new ATOM 756 N VAL B 18 2.246 2.293 -16.260 1.00 41.11 N ATOM 757 CA VAL B 18 2.347 1.005 -16.924 1.00 13.51 C ATOM 758 C VAL B 18 3.798 0.765 -17.345 1.00 50.22 C ATOM 759 O VAL B 18 4.186 1.097 -18.465 1.00 12.21 O ATOM 760 CB VAL B 18 1.366 0.943 -18.097 1.00 0.23 C ATOM 761 CG1 VAL B 18 1.546 -0.351 -18.895 1.00 1.12 C ATOM 762 CG2 VAL B 18 -0.078 1.092 -17.612 1.00 45.24 C ATOM 0 H VAL B 18 2.389 3.099 -16.869 1.00 41.11 H new ATOM 0 HA VAL B 18 2.069 0.201 -16.242 1.00 13.51 H new ATOM 0 HB VAL B 18 1.584 1.779 -18.761 1.00 0.23 H new ATOM 0 HG11 VAL B 18 0.837 -0.370 -19.723 1.00 1.12 H new ATOM 0 HG12 VAL B 18 2.562 -0.399 -19.287 1.00 1.12 H new ATOM 0 HG13 VAL B 18 1.367 -1.207 -18.245 1.00 1.12 H new ATOM 0 HG21 VAL B 18 -0.755 1.045 -18.465 1.00 45.24 H new ATOM 0 HG22 VAL B 18 -0.313 0.286 -16.917 1.00 45.24 H new ATOM 0 HG23 VAL B 18 -0.196 2.052 -17.108 1.00 45.24 H new ATOM 772 N LEU B 19 4.561 0.192 -16.427 1.00 14.43 N ATOM 773 CA LEU B 19 5.961 -0.095 -16.689 1.00 34.25 C ATOM 774 C LEU B 19 6.063 -1.129 -17.812 1.00 43.32 C ATOM 775 O LEU B 19 6.909 -1.007 -18.697 1.00 73.02 O ATOM 776 CB LEU B 19 6.671 -0.515 -15.400 1.00 74.21 C ATOM 777 CG LEU B 19 8.198 -0.425 -15.417 1.00 61.30 C ATOM 778 CD1 LEU B 19 8.680 0.853 -14.727 1.00 72.12 C ATOM 779 CD2 LEU B 19 8.828 -1.679 -14.805 1.00 4.42 C ATOM 0 H LEU B 19 4.236 -0.082 -15.500 1.00 14.43 H new ATOM 0 HA LEU B 19 6.477 0.802 -17.033 1.00 34.25 H new ATOM 0 HB2 LEU B 19 6.299 0.106 -14.585 1.00 74.21 H new ATOM 0 HB3 LEU B 19 6.390 -1.543 -15.172 1.00 74.21 H new ATOM 0 HG LEU B 19 8.525 -0.373 -16.455 1.00 61.30 H new ATOM 0 HD11 LEU B 19 9.769 0.892 -14.753 1.00 72.12 H new ATOM 0 HD12 LEU B 19 8.273 1.722 -15.245 1.00 72.12 H new ATOM 0 HD13 LEU B 19 8.342 0.857 -13.691 1.00 72.12 H new ATOM 0 HD21 LEU B 19 9.914 -1.589 -14.829 1.00 4.42 H new ATOM 0 HD22 LEU B 19 8.496 -1.786 -13.772 1.00 4.42 H new ATOM 0 HD23 LEU B 19 8.523 -2.555 -15.377 1.00 4.42 H new ATOM 791 N GLU B 20 5.189 -2.122 -17.740 1.00 4.10 N ATOM 792 CA GLU B 20 5.171 -3.176 -18.740 1.00 52.04 C ATOM 793 C GLU B 20 3.730 -3.513 -19.130 1.00 0.21 C ATOM 794 O GLU B 20 2.893 -3.768 -18.265 1.00 2.12 O ATOM 795 CB GLU B 20 5.909 -4.419 -18.241 1.00 33.15 C ATOM 796 CG GLU B 20 5.535 -5.650 -19.070 1.00 40.13 C ATOM 797 CD GLU B 20 6.066 -5.529 -20.501 1.00 10.43 C ATOM 798 OE1 GLU B 20 5.768 -4.542 -21.191 1.00 33.44 O ATOM 799 OE2 GLU B 20 6.815 -6.505 -20.888 1.00 73.25 O ATOM 0 H GLU B 20 4.488 -2.219 -17.005 1.00 4.10 H new ATOM 0 HA GLU B 20 5.693 -2.817 -19.627 1.00 52.04 H new ATOM 0 HB2 GLU B 20 6.985 -4.253 -18.295 1.00 33.15 H new ATOM 0 HB3 GLU B 20 5.666 -4.594 -17.193 1.00 33.15 H new ATOM 0 HG2 GLU B 20 5.942 -6.546 -18.602 1.00 40.13 H new ATOM 0 HG3 GLU B 20 4.451 -5.765 -19.089 1.00 40.13 H new ATOM 806 N GLU B 21 3.485 -3.503 -20.432 1.00 73.40 N ATOM 807 CA GLU B 21 2.160 -3.804 -20.946 1.00 74.42 C ATOM 808 C GLU B 21 1.553 -4.988 -20.189 1.00 53.54 C ATOM 809 O GLU B 21 2.279 -5.839 -19.676 1.00 51.42 O ATOM 810 CB GLU B 21 2.204 -4.081 -22.450 1.00 42.22 C ATOM 811 CG GLU B 21 0.837 -4.530 -22.967 1.00 15.24 C ATOM 812 CD GLU B 21 0.860 -4.726 -24.484 1.00 23.53 C ATOM 813 OE1 GLU B 21 1.855 -5.229 -25.029 1.00 11.54 O ATOM 814 OE2 GLU B 21 -0.204 -4.337 -25.101 1.00 3.32 O ATOM 0 H GLU B 21 4.182 -3.291 -21.146 1.00 73.40 H new ATOM 0 HA GLU B 21 1.525 -2.932 -20.789 1.00 74.42 H new ATOM 0 HB2 GLU B 21 2.519 -3.182 -22.979 1.00 42.22 H new ATOM 0 HB3 GLU B 21 2.946 -4.851 -22.660 1.00 42.22 H new ATOM 0 HG2 GLU B 21 0.549 -5.462 -22.481 1.00 15.24 H new ATOM 0 HG3 GLU B 21 0.083 -3.788 -22.704 1.00 15.24 H new ATOM 821 N GLY B 22 0.230 -5.004 -20.144 1.00 35.31 N ATOM 822 CA GLY B 22 -0.484 -6.069 -19.458 1.00 64.24 C ATOM 823 C GLY B 22 -1.439 -6.791 -20.410 1.00 70.24 C ATOM 824 O GLY B 22 -1.382 -6.591 -21.622 1.00 41.12 O ATOM 0 H GLY B 22 -0.368 -4.297 -20.571 1.00 35.31 H new ATOM 0 HA2 GLY B 22 0.229 -6.781 -19.043 1.00 64.24 H new ATOM 0 HA3 GLY B 22 -1.045 -5.655 -18.620 1.00 64.24 H new ATOM 828 N GLY B 23 -2.295 -7.617 -19.825 1.00 44.24 N ATOM 829 CA GLY B 23 -3.261 -8.370 -20.607 1.00 2.43 C ATOM 830 C GLY B 23 -4.691 -8.040 -20.175 1.00 14.12 C ATOM 831 O GLY B 23 -5.523 -7.669 -21.000 1.00 71.23 O ATOM 0 H GLY B 23 -2.339 -7.781 -18.819 1.00 44.24 H new ATOM 0 HA2 GLY B 23 -3.135 -8.142 -21.665 1.00 2.43 H new ATOM 0 HA3 GLY B 23 -3.078 -9.438 -20.487 1.00 2.43 H new ATOM 835 N GLY B 24 -4.933 -8.187 -18.880 1.00 73.45 N ATOM 836 CA GLY B 24 -6.248 -7.910 -18.328 1.00 63.31 C ATOM 837 C GLY B 24 -6.474 -6.405 -18.181 1.00 13.44 C ATOM 838 O GLY B 24 -6.009 -5.619 -19.005 1.00 34.22 O ATOM 0 H GLY B 24 -4.240 -8.494 -18.197 1.00 73.45 H new ATOM 0 HA2 GLY B 24 -7.015 -8.335 -18.975 1.00 63.31 H new ATOM 0 HA3 GLY B 24 -6.348 -8.393 -17.356 1.00 63.31 H new ATOM 842 N THR B 25 -7.189 -6.047 -17.124 1.00 1.34 N ATOM 843 CA THR B 25 -7.483 -4.649 -16.857 1.00 1.20 C ATOM 844 C THR B 25 -6.932 -4.240 -15.490 1.00 14.50 C ATOM 845 O THR B 25 -6.732 -5.085 -14.619 1.00 43.51 O ATOM 846 CB THR B 25 -8.994 -4.450 -16.988 1.00 14.13 C ATOM 847 OG1 THR B 25 -9.212 -4.354 -18.393 1.00 31.41 O ATOM 848 CG2 THR B 25 -9.456 -3.095 -16.446 1.00 23.00 C ATOM 0 H THR B 25 -7.573 -6.701 -16.442 1.00 1.34 H new ATOM 0 HA THR B 25 -6.991 -3.997 -17.579 1.00 1.20 H new ATOM 0 HB THR B 25 -9.512 -5.249 -16.457 1.00 14.13 H new ATOM 0 HG1 THR B 25 -10.168 -4.225 -18.568 1.00 31.41 H new ATOM 0 HG21 THR B 25 -10.536 -3.005 -16.563 1.00 23.00 H new ATOM 0 HG22 THR B 25 -9.198 -3.019 -15.390 1.00 23.00 H new ATOM 0 HG23 THR B 25 -8.963 -2.295 -16.999 1.00 23.00 H new ATOM 856 N LEU B 26 -6.703 -2.943 -15.344 1.00 60.01 N ATOM 857 CA LEU B 26 -6.179 -2.411 -14.097 1.00 40.03 C ATOM 858 C LEU B 26 -7.338 -2.147 -13.134 1.00 63.10 C ATOM 859 O LEU B 26 -7.832 -1.025 -13.044 1.00 52.03 O ATOM 860 CB LEU B 26 -5.308 -1.181 -14.364 1.00 73.21 C ATOM 861 CG LEU B 26 -4.223 -1.345 -15.430 1.00 31.32 C ATOM 862 CD1 LEU B 26 -3.697 0.015 -15.890 1.00 10.41 C ATOM 863 CD2 LEU B 26 -3.100 -2.257 -14.933 1.00 54.31 C ATOM 0 H LEU B 26 -6.871 -2.245 -16.068 1.00 60.01 H new ATOM 0 HA LEU B 26 -5.524 -3.138 -13.617 1.00 40.03 H new ATOM 0 HB2 LEU B 26 -5.958 -0.358 -14.660 1.00 73.21 H new ATOM 0 HB3 LEU B 26 -4.830 -0.890 -13.429 1.00 73.21 H new ATOM 0 HG LEU B 26 -4.668 -1.828 -16.300 1.00 31.32 H new ATOM 0 HD11 LEU B 26 -2.927 -0.130 -16.648 1.00 10.41 H new ATOM 0 HD12 LEU B 26 -4.516 0.598 -16.312 1.00 10.41 H new ATOM 0 HD13 LEU B 26 -3.273 0.548 -15.039 1.00 10.41 H new ATOM 0 HD21 LEU B 26 -2.342 -2.357 -15.710 1.00 54.31 H new ATOM 0 HD22 LEU B 26 -2.649 -1.825 -14.039 1.00 54.31 H new ATOM 0 HD23 LEU B 26 -3.508 -3.240 -14.695 1.00 54.31 H new ATOM 875 N VAL B 27 -7.737 -3.200 -12.436 1.00 24.50 N ATOM 876 CA VAL B 27 -8.828 -3.097 -11.483 1.00 21.44 C ATOM 877 C VAL B 27 -8.304 -2.493 -10.178 1.00 41.33 C ATOM 878 O VAL B 27 -7.121 -2.617 -9.863 1.00 41.35 O ATOM 879 CB VAL B 27 -9.482 -4.466 -11.286 1.00 72.13 C ATOM 880 CG1 VAL B 27 -10.388 -4.469 -10.052 1.00 52.43 C ATOM 881 CG2 VAL B 27 -10.257 -4.888 -12.536 1.00 65.10 C ATOM 0 H VAL B 27 -7.324 -4.129 -12.512 1.00 24.50 H new ATOM 0 HA VAL B 27 -9.604 -2.432 -11.862 1.00 21.44 H new ATOM 0 HB VAL B 27 -8.689 -5.195 -11.121 1.00 72.13 H new ATOM 0 HG11 VAL B 27 -10.840 -5.454 -9.935 1.00 52.43 H new ATOM 0 HG12 VAL B 27 -9.798 -4.233 -9.167 1.00 52.43 H new ATOM 0 HG13 VAL B 27 -11.172 -3.722 -10.175 1.00 52.43 H new ATOM 0 HG21 VAL B 27 -10.712 -5.864 -12.370 1.00 65.10 H new ATOM 0 HG22 VAL B 27 -11.036 -4.155 -12.746 1.00 65.10 H new ATOM 0 HG23 VAL B 27 -9.575 -4.945 -13.385 1.00 65.10 H new ATOM 891 N CYS B 28 -9.209 -1.851 -9.455 1.00 54.12 N ATOM 892 CA CYS B 28 -8.853 -1.227 -8.192 1.00 34.30 C ATOM 893 C CYS B 28 -10.137 -0.741 -7.518 1.00 11.23 C ATOM 894 O CYS B 28 -10.942 -0.044 -8.135 1.00 1.03 O ATOM 895 CB CYS B 28 -7.845 -0.092 -8.387 1.00 34.14 C ATOM 896 SG CYS B 28 -8.558 1.463 -9.036 1.00 50.11 S ATOM 0 H CYS B 28 -10.189 -1.749 -9.720 1.00 54.12 H new ATOM 0 HA CYS B 28 -8.360 -1.956 -7.549 1.00 34.30 H new ATOM 0 HB2 CYS B 28 -7.364 0.116 -7.431 1.00 34.14 H new ATOM 0 HB3 CYS B 28 -7.065 -0.430 -9.069 1.00 34.14 H new ATOM 0 HG CYS B 28 -8.546 2.368 -8.103 1.00 50.11 H new ATOM 901 N CYS B 29 -10.291 -1.127 -6.259 1.00 62.14 N ATOM 902 CA CYS B 29 -11.463 -0.740 -5.494 1.00 55.53 C ATOM 903 C CYS B 29 -12.705 -1.023 -6.342 1.00 41.05 C ATOM 904 O CYS B 29 -13.406 -0.099 -6.752 1.00 32.25 O ATOM 905 CB CYS B 29 -11.393 0.725 -5.056 1.00 72.23 C ATOM 906 SG CYS B 29 -11.659 1.941 -6.398 1.00 30.44 S ATOM 0 H CYS B 29 -9.622 -1.705 -5.750 1.00 62.14 H new ATOM 0 HA CYS B 29 -11.511 -1.325 -4.575 1.00 55.53 H new ATOM 0 HB2 CYS B 29 -12.139 0.893 -4.279 1.00 72.23 H new ATOM 0 HB3 CYS B 29 -10.417 0.909 -4.606 1.00 72.23 H new ATOM 0 HG CYS B 29 -11.429 1.377 -7.547 1.00 30.44 H new ATOM 911 N GLY B 30 -12.939 -2.305 -6.581 1.00 21.01 N ATOM 912 CA GLY B 30 -14.084 -2.722 -7.372 1.00 35.02 C ATOM 913 C GLY B 30 -14.358 -1.731 -8.504 1.00 53.13 C ATOM 914 O GLY B 30 -15.506 -1.540 -8.904 1.00 5.25 O ATOM 0 H GLY B 30 -12.355 -3.069 -6.241 1.00 21.01 H new ATOM 0 HA2 GLY B 30 -13.902 -3.713 -7.788 1.00 35.02 H new ATOM 0 HA3 GLY B 30 -14.963 -2.801 -6.732 1.00 35.02 H new ATOM 918 N GLU B 31 -13.284 -1.127 -8.991 1.00 41.34 N ATOM 919 CA GLU B 31 -13.394 -0.160 -10.071 1.00 2.11 C ATOM 920 C GLU B 31 -12.238 -0.333 -11.058 1.00 0.23 C ATOM 921 O GLU B 31 -11.077 -0.393 -10.656 1.00 73.43 O ATOM 922 CB GLU B 31 -13.440 1.269 -9.525 1.00 31.45 C ATOM 923 CG GLU B 31 -14.838 1.869 -9.676 1.00 55.05 C ATOM 924 CD GLU B 31 -14.830 3.034 -10.669 1.00 51.01 C ATOM 925 OE1 GLU B 31 -14.335 2.885 -11.796 1.00 25.41 O ATOM 926 OE2 GLU B 31 -15.365 4.125 -10.235 1.00 24.44 O ATOM 0 H GLU B 31 -12.333 -1.288 -8.658 1.00 41.34 H new ATOM 0 HA GLU B 31 -14.329 -0.341 -10.601 1.00 2.11 H new ATOM 0 HB2 GLU B 31 -13.152 1.270 -8.474 1.00 31.45 H new ATOM 0 HB3 GLU B 31 -12.716 1.888 -10.055 1.00 31.45 H new ATOM 0 HG2 GLU B 31 -15.533 1.101 -10.016 1.00 55.05 H new ATOM 0 HG3 GLU B 31 -15.196 2.215 -8.706 1.00 55.05 H new ATOM 933 N ASP B 32 -12.596 -0.407 -12.331 1.00 40.04 N ATOM 934 CA ASP B 32 -11.603 -0.571 -13.379 1.00 31.51 C ATOM 935 C ASP B 32 -10.913 0.769 -13.636 1.00 43.33 C ATOM 936 O ASP B 32 -11.400 1.582 -14.420 1.00 43.53 O ATOM 937 CB ASP B 32 -12.253 -1.027 -14.687 1.00 61.13 C ATOM 938 CG ASP B 32 -13.604 -0.380 -14.998 1.00 10.50 C ATOM 939 OD1 ASP B 32 -13.537 0.783 -15.554 1.00 34.31 O ATOM 940 OD2 ASP B 32 -14.667 -0.956 -14.723 1.00 22.22 O ATOM 0 H ASP B 32 -13.560 -0.356 -12.661 1.00 40.04 H new ATOM 0 HA ASP B 32 -10.887 -1.324 -13.050 1.00 31.51 H new ATOM 0 HB2 ASP B 32 -11.568 -0.816 -15.508 1.00 61.13 H new ATOM 0 HB3 ASP B 32 -12.385 -2.108 -14.652 1.00 61.13 H new ATOM 945 N MET B 33 -9.788 0.959 -12.962 1.00 21.31 N ATOM 946 CA MET B 33 -9.026 2.186 -13.107 1.00 41.33 C ATOM 947 C MET B 33 -9.056 2.683 -14.554 1.00 13.53 C ATOM 948 O MET B 33 -8.705 1.947 -15.474 1.00 4.22 O ATOM 949 CB MET B 33 -7.576 1.941 -12.682 1.00 52.44 C ATOM 950 CG MET B 33 -7.067 3.075 -11.790 1.00 10.00 C ATOM 951 SD MET B 33 -5.298 2.945 -11.589 1.00 51.10 S ATOM 952 CE MET B 33 -5.178 1.277 -10.966 1.00 63.14 C ATOM 0 H MET B 33 -9.386 0.282 -12.313 1.00 21.31 H new ATOM 0 HA MET B 33 -9.477 2.948 -12.471 1.00 41.33 H new ATOM 0 HB2 MET B 33 -7.505 0.994 -12.148 1.00 52.44 H new ATOM 0 HB3 MET B 33 -6.944 1.857 -13.566 1.00 52.44 H new ATOM 0 HG2 MET B 33 -7.321 4.039 -12.232 1.00 10.00 H new ATOM 0 HG3 MET B 33 -7.556 3.031 -10.817 1.00 10.00 H new ATOM 0 HE1 MET B 33 -4.201 1.130 -10.506 1.00 63.14 H new ATOM 0 HE2 MET B 33 -5.958 1.109 -10.223 1.00 63.14 H new ATOM 0 HE3 MET B 33 -5.302 0.572 -11.788 1.00 63.14 H new ATOM 962 N VAL B 34 -9.482 3.928 -14.710 1.00 4.32 N ATOM 963 CA VAL B 34 -9.563 4.532 -16.029 1.00 71.22 C ATOM 964 C VAL B 34 -8.162 4.948 -16.483 1.00 13.03 C ATOM 965 O VAL B 34 -7.254 5.081 -15.663 1.00 74.32 O ATOM 966 CB VAL B 34 -10.556 5.696 -16.011 1.00 13.51 C ATOM 967 CG1 VAL B 34 -10.988 6.070 -17.431 1.00 23.23 C ATOM 968 CG2 VAL B 34 -11.768 5.370 -15.136 1.00 60.33 C ATOM 0 H VAL B 34 -9.775 4.535 -13.944 1.00 4.32 H new ATOM 0 HA VAL B 34 -9.939 3.812 -16.756 1.00 71.22 H new ATOM 0 HB VAL B 34 -10.052 6.559 -15.576 1.00 13.51 H new ATOM 0 HG11 VAL B 34 -11.694 6.900 -17.390 1.00 23.23 H new ATOM 0 HG12 VAL B 34 -10.114 6.365 -18.011 1.00 23.23 H new ATOM 0 HG13 VAL B 34 -11.465 5.212 -17.904 1.00 23.23 H new ATOM 0 HG21 VAL B 34 -12.458 6.214 -15.141 1.00 60.33 H new ATOM 0 HG22 VAL B 34 -12.273 4.487 -15.528 1.00 60.33 H new ATOM 0 HG23 VAL B 34 -11.438 5.177 -14.115 1.00 60.33 H new ATOM 978 N LYS B 35 -8.031 5.141 -17.786 1.00 63.45 N ATOM 979 CA LYS B 35 -6.755 5.539 -18.359 1.00 30.12 C ATOM 980 C LYS B 35 -6.828 7.006 -18.786 1.00 54.24 C ATOM 981 O LYS B 35 -7.878 7.478 -19.221 1.00 52.21 O ATOM 982 CB LYS B 35 -6.356 4.588 -19.490 1.00 0.31 C ATOM 983 CG LYS B 35 -7.045 4.975 -20.800 1.00 62.10 C ATOM 984 CD LYS B 35 -6.132 5.851 -21.661 1.00 51.41 C ATOM 985 CE LYS B 35 -5.048 5.012 -22.341 1.00 75.32 C ATOM 986 NZ LYS B 35 -4.327 5.817 -23.352 1.00 74.32 N ATOM 0 H LYS B 35 -8.786 5.030 -18.462 1.00 63.45 H new ATOM 0 HA LYS B 35 -5.962 5.463 -17.615 1.00 30.12 H new ATOM 0 HB2 LYS B 35 -5.274 4.610 -19.624 1.00 0.31 H new ATOM 0 HB3 LYS B 35 -6.624 3.566 -19.222 1.00 0.31 H new ATOM 0 HG2 LYS B 35 -7.318 4.075 -21.352 1.00 62.10 H new ATOM 0 HG3 LYS B 35 -7.970 5.509 -20.585 1.00 62.10 H new ATOM 0 HD2 LYS B 35 -6.724 6.367 -22.416 1.00 51.41 H new ATOM 0 HD3 LYS B 35 -5.668 6.618 -21.041 1.00 51.41 H new ATOM 0 HE2 LYS B 35 -4.346 4.641 -21.595 1.00 75.32 H new ATOM 0 HE3 LYS B 35 -5.499 4.140 -22.816 1.00 75.32 H new ATOM 0 HZ1 LYS B 35 -3.595 5.232 -23.804 1.00 74.32 H new ATOM 0 HZ2 LYS B 35 -4.998 6.150 -24.073 1.00 74.32 H new ATOM 0 HZ3 LYS B 35 -3.881 6.635 -22.890 1.00 74.32 H new ATOM 999 N GLN B 36 -5.700 7.687 -18.646 1.00 13.33 N ATOM 1000 CA GLN B 36 -5.624 9.091 -19.013 1.00 24.34 C ATOM 1001 C GLN B 36 -5.261 9.234 -20.491 1.00 41.42 C ATOM 1002 O GLN B 36 -4.138 9.609 -20.826 1.00 61.31 O ATOM 1003 CB GLN B 36 -4.621 9.835 -18.127 1.00 73.54 C ATOM 1004 CG GLN B 36 -4.679 9.325 -16.685 1.00 54.34 C ATOM 1005 CD GLN B 36 -5.860 9.943 -15.934 1.00 0.44 C ATOM 1006 OE1 GLN B 36 -5.804 11.060 -15.447 1.00 1.03 O ATOM 1007 NE2 GLN B 36 -6.931 9.157 -15.867 1.00 23.11 N ATOM 0 H GLN B 36 -4.832 7.293 -18.284 1.00 13.33 H new ATOM 0 HA GLN B 36 -6.604 9.542 -18.855 1.00 24.34 H new ATOM 0 HB2 GLN B 36 -3.614 9.704 -18.523 1.00 73.54 H new ATOM 0 HB3 GLN B 36 -4.835 10.904 -18.147 1.00 73.54 H new ATOM 0 HG2 GLN B 36 -4.770 8.239 -16.683 1.00 54.34 H new ATOM 0 HG3 GLN B 36 -3.749 9.568 -16.171 1.00 54.34 H new ATOM 0 HE21 GLN B 36 -6.912 8.232 -16.296 1.00 23.11 H new ATOM 0 HE22 GLN B 36 -7.771 9.479 -15.386 1.00 23.11 H new