USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 169 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: A 6 CYS SG : rot -137:sc= -0.351 USER MOD Set 1.2: A 9 CYS SG : rot 180:sc= 0.306 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1.84 K(o=-1.9,f=-7.6!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -0.0202 K(o=-1.9,f=-8.7!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.17 K(o=-1.2,f=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0219 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0225 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -153:sc= 0.667 (180deg=0.188) USER MOD Single : A 20 MET CE :methyl 164:sc= -0.117 (180deg=-0.532) USER MOD Single : A 25 THR OG1 : rot -89:sc= 1.27 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -7.979 -0.557 -1.312 1.00 0.41 N ATOM 57 CA TYR A 4 -6.738 -0.536 -2.064 1.00 0.44 C ATOM 58 C TYR A 4 -5.722 -1.473 -1.417 1.00 0.41 C ATOM 59 O TYR A 4 -5.197 -1.188 -0.343 1.00 0.53 O ATOM 60 CB TYR A 4 -6.198 0.893 -2.128 1.00 0.59 C ATOM 61 CG TYR A 4 -7.157 1.873 -2.771 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.129 2.518 -2.017 1.00 0.59 C ATOM 63 CD2 TYR A 4 -7.093 2.147 -4.131 1.00 0.96 C ATOM 64 CE1 TYR A 4 -9.008 3.411 -2.599 1.00 0.69 C ATOM 65 CE2 TYR A 4 -7.968 3.039 -4.720 1.00 1.06 C ATOM 66 CZ TYR A 4 -8.924 3.666 -3.951 1.00 0.86 C ATOM 67 OH TYR A 4 -9.800 4.556 -4.536 1.00 1.00 O ATOM 0 HA TYR A 4 -6.923 -0.882 -3.081 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -5.968 1.232 -1.118 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.261 0.894 -2.686 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.199 2.318 -0.958 1.00 0.59 H new ATOM 0 HD2 TYR A 4 -6.347 1.655 -4.738 1.00 0.96 H new ATOM 0 HE1 TYR A 4 -9.756 3.906 -1.998 1.00 0.69 H new ATOM 0 HE2 TYR A 4 -7.903 3.244 -5.778 1.00 1.06 H new ATOM 0 HH TYR A 4 -9.606 4.624 -5.494 1.00 1.00 H new ATOM 77 N GLN A 5 -5.475 -2.600 -2.064 1.00 0.35 N ATOM 78 CA GLN A 5 -4.631 -3.651 -1.506 1.00 0.35 C ATOM 79 C GLN A 5 -3.145 -3.320 -1.623 1.00 0.33 C ATOM 80 O GLN A 5 -2.736 -2.479 -2.430 1.00 0.47 O ATOM 81 CB GLN A 5 -4.916 -4.975 -2.220 1.00 0.46 C ATOM 82 CG GLN A 5 -4.631 -4.934 -3.719 1.00 1.38 C ATOM 83 CD GLN A 5 -4.972 -6.233 -4.425 1.00 1.75 C ATOM 84 OE1 GLN A 5 -4.353 -6.597 -5.426 1.00 2.31 O ATOM 85 NE2 GLN A 5 -5.967 -6.939 -3.914 1.00 2.27 N ATOM 0 H GLN A 5 -5.851 -2.815 -2.988 1.00 0.35 H new ATOM 0 HA GLN A 5 -4.870 -3.734 -0.446 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -4.313 -5.761 -1.765 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -5.961 -5.245 -2.064 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -5.202 -4.122 -4.169 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -3.576 -4.708 -3.876 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -6.456 -6.605 -3.084 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -6.245 -7.818 -4.350 1.00 2.27 H new ATOM 94 N CYS A 6 -2.340 -3.978 -0.794 1.00 0.26 N ATOM 95 CA CYS A 6 -0.904 -3.898 -0.903 1.00 0.31 C ATOM 96 C CYS A 6 -0.419 -5.125 -1.656 1.00 0.35 C ATOM 97 O CYS A 6 -0.623 -6.248 -1.195 1.00 0.35 O ATOM 98 CB CYS A 6 -0.304 -3.862 0.493 1.00 0.29 C ATOM 99 SG CYS A 6 1.460 -3.493 0.561 1.00 0.45 S ATOM 0 H CYS A 6 -2.671 -4.575 -0.036 1.00 0.26 H new ATOM 0 HA CYS A 6 -0.602 -2.997 -1.438 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.838 -3.116 1.082 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.476 -4.827 0.970 1.00 0.29 H new ATOM 0 HG CYS A 6 2.034 -4.276 1.425 1.00 0.45 H new ATOM 104 N ASP A 7 0.225 -4.915 -2.794 1.00 0.49 N ATOM 105 CA ASP A 7 0.551 -6.009 -3.713 1.00 0.62 C ATOM 106 C ASP A 7 1.485 -7.045 -3.085 1.00 0.58 C ATOM 107 O ASP A 7 1.572 -8.178 -3.553 1.00 0.75 O ATOM 108 CB ASP A 7 1.188 -5.458 -4.988 1.00 0.84 C ATOM 109 CG ASP A 7 1.192 -6.476 -6.112 1.00 1.60 C ATOM 110 OD1 ASP A 7 0.130 -6.703 -6.730 1.00 1.86 O ATOM 111 OD2 ASP A 7 2.265 -7.054 -6.384 1.00 2.46 O ATOM 0 H ASP A 7 0.536 -3.996 -3.109 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.388 -6.510 -3.950 1.00 0.62 H new ATOM 0 HB2 ASP A 7 0.646 -4.568 -5.308 1.00 0.84 H new ATOM 0 HB3 ASP A 7 2.212 -5.149 -4.776 1.00 0.84 H new ATOM 116 N TYR A 8 2.160 -6.671 -2.010 1.00 0.45 N ATOM 117 CA TYR A 8 3.136 -7.558 -1.394 1.00 0.53 C ATOM 118 C TYR A 8 2.535 -8.175 -0.149 1.00 0.55 C ATOM 119 O TYR A 8 3.054 -9.144 0.403 1.00 0.74 O ATOM 120 CB TYR A 8 4.403 -6.788 -1.011 1.00 0.58 C ATOM 121 CG TYR A 8 4.878 -5.817 -2.064 1.00 0.56 C ATOM 122 CD1 TYR A 8 5.353 -6.258 -3.291 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.845 -4.449 -1.827 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.783 -5.363 -4.252 1.00 0.90 C ATOM 125 CE2 TYR A 8 5.271 -3.549 -2.780 1.00 0.87 C ATOM 126 CZ TYR A 8 5.740 -4.010 -3.993 1.00 0.81 C ATOM 127 OH TYR A 8 6.164 -3.118 -4.955 1.00 1.01 O ATOM 0 H TYR A 8 2.052 -5.768 -1.549 1.00 0.45 H new ATOM 0 HA TYR A 8 3.401 -8.336 -2.110 1.00 0.53 H new ATOM 0 HB2 TYR A 8 4.217 -6.242 -0.086 1.00 0.58 H new ATOM 0 HB3 TYR A 8 5.200 -7.502 -0.805 1.00 0.58 H new ATOM 0 HD1 TYR A 8 5.387 -7.317 -3.498 1.00 0.82 H new ATOM 0 HD2 TYR A 8 4.479 -4.084 -0.879 1.00 0.73 H new ATOM 0 HE1 TYR A 8 6.151 -5.722 -5.202 1.00 0.90 H new ATOM 0 HE2 TYR A 8 5.238 -2.489 -2.578 1.00 0.87 H new ATOM 0 HH TYR A 8 6.069 -2.203 -4.617 1.00 1.01 H new ATOM 137 N CYS A 9 1.424 -7.605 0.281 1.00 0.41 N ATOM 138 CA CYS A 9 0.844 -7.942 1.561 1.00 0.42 C ATOM 139 C CYS A 9 -0.503 -8.651 1.437 1.00 0.39 C ATOM 140 O CYS A 9 -0.819 -9.543 2.222 1.00 0.49 O ATOM 141 CB CYS A 9 0.680 -6.653 2.331 1.00 0.40 C ATOM 142 SG CYS A 9 2.184 -6.024 3.081 1.00 0.66 S ATOM 0 H CYS A 9 0.905 -6.902 -0.245 1.00 0.41 H new ATOM 0 HA CYS A 9 1.505 -8.640 2.074 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.282 -5.893 1.659 1.00 0.40 H new ATOM 0 HB3 CYS A 9 -0.062 -6.807 3.114 1.00 0.40 H new ATOM 0 HG CYS A 9 1.924 -4.917 3.711 1.00 0.66 H new ATOM 147 N GLY A 10 -1.295 -8.243 0.453 1.00 0.33 N ATOM 148 CA GLY A 10 -2.654 -8.743 0.331 1.00 0.39 C ATOM 149 C GLY A 10 -3.604 -7.972 1.227 1.00 0.32 C ATOM 150 O GLY A 10 -4.816 -8.194 1.213 1.00 0.53 O ATOM 0 H GLY A 10 -1.021 -7.573 -0.265 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -2.982 -8.663 -0.705 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.680 -9.801 0.593 1.00 0.39 H new ATOM 154 N ARG A 11 -3.038 -7.049 1.998 1.00 0.13 N ATOM 155 CA ARG A 11 -3.794 -6.240 2.937 1.00 0.18 C ATOM 156 C ARG A 11 -4.470 -5.088 2.217 1.00 0.20 C ATOM 157 O ARG A 11 -3.830 -4.365 1.457 1.00 0.22 O ATOM 158 CB ARG A 11 -2.856 -5.705 4.022 1.00 0.24 C ATOM 159 CG ARG A 11 -3.503 -4.724 4.980 1.00 0.42 C ATOM 160 CD ARG A 11 -4.602 -5.381 5.795 1.00 1.08 C ATOM 161 NE ARG A 11 -5.111 -4.496 6.838 1.00 1.64 N ATOM 162 CZ ARG A 11 -5.603 -4.922 7.998 1.00 2.46 C ATOM 163 NH1 ARG A 11 -5.679 -6.223 8.254 1.00 2.94 N ATOM 164 NH2 ARG A 11 -6.010 -4.041 8.899 1.00 3.19 N ATOM 0 H ARG A 11 -2.039 -6.843 1.986 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.564 -6.857 3.399 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.463 -6.546 4.593 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.006 -5.220 3.543 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -2.746 -4.316 5.650 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -3.917 -3.886 4.419 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -5.419 -5.671 5.135 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -4.220 -6.295 6.249 1.00 1.08 H new ATOM 0 HE ARG A 11 -5.088 -3.491 6.667 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -5.360 -6.899 7.560 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -6.057 -6.546 9.145 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -5.945 -3.042 8.701 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -6.388 -4.361 9.791 1.00 3.19 H new ATOM 178 N SER A 12 -5.756 -4.927 2.460 1.00 0.28 N ATOM 179 CA SER A 12 -6.521 -3.865 1.836 1.00 0.33 C ATOM 180 C SER A 12 -6.580 -2.621 2.724 1.00 0.28 C ATOM 181 O SER A 12 -7.023 -2.680 3.872 1.00 0.35 O ATOM 182 CB SER A 12 -7.926 -4.372 1.510 1.00 0.50 C ATOM 183 OG SER A 12 -8.459 -5.138 2.582 1.00 1.23 O ATOM 0 H SER A 12 -6.296 -5.522 3.089 1.00 0.28 H new ATOM 0 HA SER A 12 -6.023 -3.574 0.911 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.582 -3.526 1.303 1.00 0.50 H new ATOM 0 HB3 SER A 12 -7.895 -4.980 0.606 1.00 0.50 H new ATOM 0 HG SER A 12 -9.359 -5.448 2.347 1.00 1.23 H new ATOM 189 N PHE A 13 -6.109 -1.504 2.188 1.00 0.22 N ATOM 190 CA PHE A 13 -6.142 -0.232 2.897 1.00 0.21 C ATOM 191 C PHE A 13 -7.316 0.597 2.408 1.00 0.24 C ATOM 192 O PHE A 13 -7.657 0.574 1.223 1.00 0.36 O ATOM 193 CB PHE A 13 -4.832 0.539 2.688 1.00 0.24 C ATOM 194 CG PHE A 13 -3.590 -0.276 2.935 1.00 0.22 C ATOM 195 CD1 PHE A 13 -3.180 -0.548 4.228 1.00 0.42 C ATOM 196 CD2 PHE A 13 -2.840 -0.781 1.881 1.00 0.37 C ATOM 197 CE1 PHE A 13 -2.055 -1.305 4.470 1.00 0.47 C ATOM 198 CE2 PHE A 13 -1.706 -1.540 2.119 1.00 0.38 C ATOM 199 CZ PHE A 13 -1.274 -1.765 3.360 1.00 0.32 C ATOM 0 H PHE A 13 -5.696 -1.453 1.257 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.258 -0.430 3.963 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.806 0.919 1.667 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.823 1.404 3.351 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.750 -0.161 5.060 1.00 0.42 H new ATOM 0 HD2 PHE A 13 -3.144 -0.580 0.864 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.766 -1.548 5.482 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -1.162 -1.957 1.284 1.00 0.38 H new ATOM 0 HZ PHE A 13 -0.344 -2.289 3.527 1.00 0.32 H new ATOM 209 N SER A 14 -7.940 1.315 3.327 1.00 0.26 N ATOM 210 CA SER A 14 -9.051 2.185 2.990 1.00 0.31 C ATOM 211 C SER A 14 -8.544 3.572 2.617 1.00 0.24 C ATOM 212 O SER A 14 -9.315 4.530 2.521 1.00 0.32 O ATOM 213 CB SER A 14 -10.028 2.256 4.165 1.00 0.48 C ATOM 214 OG SER A 14 -9.339 2.432 5.395 1.00 1.51 O ATOM 0 H SER A 14 -7.693 1.311 4.317 1.00 0.26 H new ATOM 0 HA SER A 14 -9.577 1.777 2.127 1.00 0.31 H new ATOM 0 HB2 SER A 14 -10.724 3.081 4.014 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.621 1.342 4.204 1.00 0.48 H new ATOM 0 HG SER A 14 -9.987 2.476 6.129 1.00 1.51 H new ATOM 220 N ASP A 15 -7.240 3.662 2.397 1.00 0.20 N ATOM 221 CA ASP A 15 -6.609 4.928 2.046 1.00 0.28 C ATOM 222 C ASP A 15 -5.831 4.794 0.749 1.00 0.23 C ATOM 223 O ASP A 15 -4.853 4.057 0.684 1.00 0.26 O ATOM 224 CB ASP A 15 -5.668 5.394 3.158 1.00 0.44 C ATOM 225 CG ASP A 15 -6.367 6.201 4.229 1.00 1.18 C ATOM 226 OD1 ASP A 15 -6.585 7.411 4.022 1.00 1.50 O ATOM 227 OD2 ASP A 15 -6.724 5.622 5.279 1.00 1.92 O ATOM 0 H ASP A 15 -6.597 2.872 2.455 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.398 5.669 1.917 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.198 4.524 3.616 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -4.870 5.995 2.722 1.00 0.44 H new ATOM 232 N PRO A 16 -6.260 5.513 -0.300 1.00 0.28 N ATOM 233 CA PRO A 16 -5.617 5.464 -1.621 1.00 0.33 C ATOM 234 C PRO A 16 -4.193 6.013 -1.593 1.00 0.30 C ATOM 235 O PRO A 16 -3.268 5.398 -2.118 1.00 0.36 O ATOM 236 CB PRO A 16 -6.504 6.357 -2.498 1.00 0.47 C ATOM 237 CG PRO A 16 -7.770 6.546 -1.732 1.00 0.50 C ATOM 238 CD PRO A 16 -7.403 6.438 -0.281 1.00 0.38 C ATOM 0 HA PRO A 16 -5.530 4.440 -1.984 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -6.021 7.313 -2.698 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.697 5.890 -3.464 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -8.215 7.517 -1.949 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.506 5.790 -2.004 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.132 7.406 0.141 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.228 6.049 0.317 1.00 0.38 H new ATOM 246 N THR A 17 -4.028 7.166 -0.964 1.00 0.30 N ATOM 247 CA THR A 17 -2.737 7.819 -0.879 1.00 0.36 C ATOM 248 C THR A 17 -1.825 7.074 0.087 1.00 0.29 C ATOM 249 O THR A 17 -0.633 6.914 -0.169 1.00 0.29 O ATOM 250 CB THR A 17 -2.886 9.279 -0.416 1.00 0.51 C ATOM 251 OG1 THR A 17 -3.925 9.923 -1.168 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.582 10.044 -0.593 1.00 1.12 C ATOM 0 H THR A 17 -4.783 7.671 -0.501 1.00 0.30 H new ATOM 0 HA THR A 17 -2.295 7.809 -1.875 1.00 0.36 H new ATOM 0 HB THR A 17 -3.144 9.276 0.643 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.018 10.852 -0.869 1.00 1.12 H new ATOM 0 HG21 THR A 17 -1.715 11.073 -0.258 1.00 1.12 H new ATOM 0 HG22 THR A 17 -0.798 9.569 -0.003 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.297 10.039 -1.645 1.00 1.12 H new ATOM 260 N SER A 18 -2.390 6.608 1.191 1.00 0.29 N ATOM 261 CA SER A 18 -1.609 5.900 2.188 1.00 0.30 C ATOM 262 C SER A 18 -1.191 4.532 1.685 1.00 0.26 C ATOM 263 O SER A 18 -0.068 4.111 1.915 1.00 0.33 O ATOM 264 CB SER A 18 -2.382 5.776 3.499 1.00 0.40 C ATOM 265 OG SER A 18 -2.850 7.041 3.936 1.00 1.17 O ATOM 0 H SER A 18 -3.380 6.708 1.416 1.00 0.29 H new ATOM 0 HA SER A 18 -0.707 6.482 2.376 1.00 0.30 H new ATOM 0 HB2 SER A 18 -3.226 5.099 3.365 1.00 0.40 H new ATOM 0 HB3 SER A 18 -1.740 5.338 4.263 1.00 0.40 H new ATOM 0 HG SER A 18 -3.343 6.935 4.776 1.00 1.17 H new ATOM 271 N LYS A 19 -2.080 3.855 0.976 1.00 0.22 N ATOM 272 CA LYS A 19 -1.737 2.592 0.343 1.00 0.24 C ATOM 273 C LYS A 19 -0.660 2.821 -0.716 1.00 0.22 C ATOM 274 O LYS A 19 0.071 1.910 -1.092 1.00 0.27 O ATOM 275 CB LYS A 19 -3.008 1.942 -0.235 1.00 0.28 C ATOM 276 CG LYS A 19 -2.806 1.052 -1.454 1.00 0.36 C ATOM 277 CD LYS A 19 -2.837 1.848 -2.751 1.00 0.77 C ATOM 278 CE LYS A 19 -2.984 0.938 -3.959 1.00 0.87 C ATOM 279 NZ LYS A 19 -1.910 -0.086 -4.024 1.00 1.21 N ATOM 0 H LYS A 19 -3.042 4.158 0.825 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.324 1.900 1.077 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.478 1.349 0.550 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.709 2.734 -0.500 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.851 0.533 -1.370 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.583 0.288 -1.478 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.665 2.556 -2.725 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -1.921 2.432 -2.843 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -3.954 0.443 -3.923 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -2.967 1.539 -4.868 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -1.757 -0.366 -5.014 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -1.030 0.309 -3.636 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -2.190 -0.919 -3.468 1.00 1.21 H new ATOM 293 N MET A 20 -0.532 4.066 -1.140 1.00 0.21 N ATOM 294 CA MET A 20 0.408 4.417 -2.195 1.00 0.24 C ATOM 295 C MET A 20 1.766 4.770 -1.599 1.00 0.19 C ATOM 296 O MET A 20 2.807 4.319 -2.078 1.00 0.21 O ATOM 297 CB MET A 20 -0.158 5.577 -3.021 1.00 0.33 C ATOM 298 CG MET A 20 0.841 6.220 -3.969 1.00 0.74 C ATOM 299 SD MET A 20 1.550 5.051 -5.145 1.00 1.56 S ATOM 300 CE MET A 20 0.077 4.483 -5.988 1.00 1.69 C ATOM 0 H MET A 20 -1.066 4.853 -0.771 1.00 0.21 H new ATOM 0 HA MET A 20 0.550 3.561 -2.855 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.008 5.214 -3.600 1.00 0.33 H new ATOM 0 HB3 MET A 20 -0.538 6.340 -2.341 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.349 7.024 -4.516 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.644 6.675 -3.388 1.00 0.74 H new ATOM 0 HE1 MET A 20 0.358 3.984 -6.915 1.00 1.69 H new ATOM 0 HE2 MET A 20 -0.461 3.784 -5.348 1.00 1.69 H new ATOM 0 HE3 MET A 20 -0.564 5.335 -6.214 1.00 1.69 H new ATOM 310 N ARG A 21 1.749 5.562 -0.537 1.00 0.20 N ATOM 311 CA ARG A 21 2.968 5.886 0.197 1.00 0.23 C ATOM 312 C ARG A 21 3.501 4.634 0.887 1.00 0.17 C ATOM 313 O ARG A 21 4.708 4.462 1.055 1.00 0.19 O ATOM 314 CB ARG A 21 2.686 6.987 1.224 1.00 0.37 C ATOM 315 CG ARG A 21 2.226 8.294 0.599 1.00 1.22 C ATOM 316 CD ARG A 21 1.736 9.284 1.645 1.00 1.67 C ATOM 317 NE ARG A 21 2.790 9.685 2.576 1.00 2.44 N ATOM 318 CZ ARG A 21 2.790 10.835 3.247 1.00 3.16 C ATOM 319 NH1 ARG A 21 1.797 11.706 3.085 1.00 3.33 N ATOM 320 NH2 ARG A 21 3.785 11.116 4.082 1.00 4.15 N ATOM 0 H ARG A 21 0.904 5.994 -0.162 1.00 0.20 H new ATOM 0 HA ARG A 21 3.722 6.251 -0.501 1.00 0.23 H new ATOM 0 HB2 ARG A 21 1.923 6.638 1.920 1.00 0.37 H new ATOM 0 HB3 ARG A 21 3.589 7.170 1.807 1.00 0.37 H new ATOM 0 HG2 ARG A 21 3.049 8.737 0.038 1.00 1.22 H new ATOM 0 HG3 ARG A 21 1.426 8.093 -0.113 1.00 1.22 H new ATOM 0 HD2 ARG A 21 1.341 10.169 1.146 1.00 1.67 H new ATOM 0 HD3 ARG A 21 0.913 8.839 2.204 1.00 1.67 H new ATOM 0 HE ARG A 21 3.572 9.046 2.720 1.00 2.44 H new ATOM 0 HH11 ARG A 21 1.032 11.494 2.445 1.00 3.33 H new ATOM 0 HH12 ARG A 21 1.801 12.586 3.601 1.00 3.33 H new ATOM 0 HH21 ARG A 21 4.548 10.451 4.208 1.00 4.15 H new ATOM 0 HH22 ARG A 21 3.786 11.997 4.596 1.00 4.15 H new ATOM 334 N HIS A 22 2.580 3.759 1.265 1.00 0.17 N ATOM 335 CA HIS A 22 2.910 2.482 1.886 1.00 0.18 C ATOM 336 C HIS A 22 3.646 1.568 0.907 1.00 0.17 C ATOM 337 O HIS A 22 4.683 0.999 1.239 1.00 0.21 O ATOM 338 CB HIS A 22 1.619 1.820 2.381 1.00 0.25 C ATOM 339 CG HIS A 22 1.792 0.467 2.986 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.046 0.251 4.317 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.708 -0.756 2.413 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.105 -1.068 4.515 1.00 0.43 C ATOM 343 NE2 HIS A 22 1.906 -1.730 3.384 1.00 0.36 N ATOM 0 H HIS A 22 1.579 3.915 1.150 1.00 0.17 H new ATOM 0 HA HIS A 22 3.577 2.657 2.731 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.154 2.474 3.119 1.00 0.25 H new ATOM 0 HB3 HIS A 22 0.926 1.740 1.544 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.168 0.971 5.029 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.517 -0.945 1.367 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.291 -1.534 5.471 1.00 0.43 H new ATOM 351 N LEU A 23 3.114 1.438 -0.303 1.00 0.20 N ATOM 352 CA LEU A 23 3.737 0.594 -1.319 1.00 0.26 C ATOM 353 C LEU A 23 5.074 1.174 -1.767 1.00 0.29 C ATOM 354 O LEU A 23 5.952 0.450 -2.234 1.00 0.40 O ATOM 355 CB LEU A 23 2.809 0.414 -2.522 1.00 0.33 C ATOM 356 CG LEU A 23 2.094 -0.939 -2.581 1.00 0.47 C ATOM 357 CD1 LEU A 23 0.937 -0.973 -1.599 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.616 -1.243 -3.991 1.00 1.47 C ATOM 0 H LEU A 23 2.258 1.903 -0.605 1.00 0.20 H new ATOM 0 HA LEU A 23 3.919 -0.383 -0.872 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.060 1.205 -2.507 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.391 0.543 -3.435 1.00 0.33 H new ATOM 0 HG LEU A 23 2.808 -1.712 -2.297 1.00 0.47 H new ATOM 0 HD11 LEU A 23 0.441 -1.942 -1.655 1.00 1.28 H new ATOM 0 HD12 LEU A 23 1.313 -0.816 -0.588 1.00 1.28 H new ATOM 0 HD13 LEU A 23 0.225 -0.186 -1.848 1.00 1.28 H new ATOM 0 HD21 LEU A 23 1.112 -2.209 -4.004 1.00 1.47 H new ATOM 0 HD22 LEU A 23 0.922 -0.467 -4.315 1.00 1.47 H new ATOM 0 HD23 LEU A 23 2.471 -1.271 -4.667 1.00 1.47 H new ATOM 370 N GLU A 24 5.220 2.481 -1.623 1.00 0.28 N ATOM 371 CA GLU A 24 6.461 3.155 -1.965 1.00 0.39 C ATOM 372 C GLU A 24 7.527 2.904 -0.901 1.00 0.37 C ATOM 373 O GLU A 24 8.709 2.760 -1.209 1.00 0.45 O ATOM 374 CB GLU A 24 6.199 4.649 -2.115 1.00 0.54 C ATOM 375 CG GLU A 24 7.412 5.438 -2.559 1.00 1.05 C ATOM 376 CD GLU A 24 7.084 6.886 -2.827 1.00 1.60 C ATOM 377 OE1 GLU A 24 6.517 7.186 -3.897 1.00 2.46 O ATOM 378 OE2 GLU A 24 7.393 7.736 -1.968 1.00 1.84 O ATOM 0 H GLU A 24 4.490 3.099 -1.269 1.00 0.28 H new ATOM 0 HA GLU A 24 6.832 2.756 -2.909 1.00 0.39 H new ATOM 0 HB2 GLU A 24 5.396 4.797 -2.837 1.00 0.54 H new ATOM 0 HB3 GLU A 24 5.848 5.045 -1.162 1.00 0.54 H new ATOM 0 HG2 GLU A 24 8.183 5.378 -1.791 1.00 1.05 H new ATOM 0 HG3 GLU A 24 7.825 4.988 -3.462 1.00 1.05 H new ATOM 385 N THR A 25 7.098 2.829 0.349 1.00 0.40 N ATOM 386 CA THR A 25 8.013 2.642 1.465 1.00 0.49 C ATOM 387 C THR A 25 8.273 1.162 1.743 1.00 0.46 C ATOM 388 O THR A 25 9.007 0.815 2.669 1.00 0.67 O ATOM 389 CB THR A 25 7.494 3.335 2.737 1.00 0.70 C ATOM 390 OG1 THR A 25 6.093 3.078 2.910 1.00 1.15 O ATOM 391 CG2 THR A 25 7.740 4.834 2.665 1.00 1.30 C ATOM 0 H THR A 25 6.116 2.895 0.618 1.00 0.40 H new ATOM 0 HA THR A 25 8.958 3.104 1.178 1.00 0.49 H new ATOM 0 HB THR A 25 8.036 2.931 3.592 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.574 3.764 2.440 1.00 1.15 H new ATOM 0 HG21 THR A 25 7.367 5.308 3.573 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.809 5.023 2.570 1.00 1.30 H new ATOM 0 HG23 THR A 25 7.221 5.247 1.800 1.00 1.30 H new ATOM 399 N HIS A 26 7.675 0.291 0.933 1.00 0.43 N ATOM 400 CA HIS A 26 7.850 -1.158 1.077 1.00 0.55 C ATOM 401 C HIS A 26 9.203 -1.626 0.535 1.00 0.73 C ATOM 402 O HIS A 26 9.324 -2.739 0.026 1.00 0.98 O ATOM 403 CB HIS A 26 6.725 -1.915 0.369 1.00 0.96 C ATOM 404 CG HIS A 26 5.800 -2.627 1.312 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.021 -3.896 1.807 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.628 -2.220 1.860 1.00 0.56 C ATOM 407 CE1 HIS A 26 4.993 -4.201 2.614 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.144 -3.231 2.684 1.00 0.59 N ATOM 0 H HIS A 26 7.061 0.563 0.165 1.00 0.43 H new ATOM 0 HA HIS A 26 7.816 -1.377 2.144 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.148 -1.213 -0.233 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.161 -2.641 -0.317 1.00 0.96 H new ATOM 0 HD2 HIS A 26 4.149 -1.268 1.685 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.889 -5.139 3.139 1.00 0.57 H new ATOM 0 HE2 HIS A 26 3.286 -3.210 3.236 1.00 0.59 H new