USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=9 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 -119:sc= 0.455 USER MOD Set 1.2: A 9 CYS SG : rot -160:sc= 0.58 USER MOD Set 1.3: A 22 HIS : no HD1:sc= 0.238 K(o=1.6,f=-3.9!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= 0.296 K(o=1.6,f=-2.6!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -40:sc= 0.839 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 91:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -7.699 -0.504 -1.348 1.00 0.41 N ATOM 57 CA TYR A 4 -6.719 -1.059 -2.266 1.00 0.44 C ATOM 58 C TYR A 4 -5.884 -2.137 -1.589 1.00 0.41 C ATOM 59 O TYR A 4 -5.342 -1.923 -0.503 1.00 0.53 O ATOM 60 CB TYR A 4 -5.799 0.049 -2.778 1.00 0.59 C ATOM 61 CG TYR A 4 -6.484 1.080 -3.645 1.00 0.64 C ATOM 62 CD1 TYR A 4 -6.713 0.841 -4.994 1.00 0.96 C ATOM 63 CD2 TYR A 4 -6.914 2.287 -3.107 1.00 0.59 C ATOM 64 CE1 TYR A 4 -7.353 1.776 -5.782 1.00 1.06 C ATOM 65 CE2 TYR A 4 -7.559 3.223 -3.889 1.00 0.69 C ATOM 66 CZ TYR A 4 -7.713 2.986 -5.246 1.00 0.86 C ATOM 67 OH TYR A 4 -8.419 3.896 -6.003 1.00 1.00 O ATOM 0 HA TYR A 4 -7.255 -1.508 -3.102 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -5.348 0.553 -1.924 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -4.987 -0.404 -3.347 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -6.385 -0.090 -5.433 1.00 0.96 H new ATOM 0 HD2 TYR A 4 -6.741 2.495 -2.062 1.00 0.59 H new ATOM 0 HE1 TYR A 4 -7.570 1.556 -6.817 1.00 1.06 H new ATOM 0 HE2 TYR A 4 -7.940 4.132 -3.448 1.00 0.69 H new ATOM 0 HH TYR A 4 -8.593 4.700 -5.470 1.00 1.00 H new ATOM 77 N GLN A 5 -5.784 -3.291 -2.230 1.00 0.35 N ATOM 78 CA GLN A 5 -4.937 -4.361 -1.728 1.00 0.35 C ATOM 79 C GLN A 5 -3.480 -4.047 -2.023 1.00 0.33 C ATOM 80 O GLN A 5 -3.141 -3.643 -3.135 1.00 0.47 O ATOM 81 CB GLN A 5 -5.281 -5.701 -2.381 1.00 0.46 C ATOM 82 CG GLN A 5 -6.706 -6.171 -2.160 1.00 1.38 C ATOM 83 CD GLN A 5 -6.958 -7.511 -2.821 1.00 1.75 C ATOM 84 OE1 GLN A 5 -6.338 -7.843 -3.833 1.00 2.31 O ATOM 85 NE2 GLN A 5 -7.856 -8.293 -2.258 1.00 2.27 N ATOM 0 H GLN A 5 -6.277 -3.510 -3.096 1.00 0.35 H new ATOM 0 HA GLN A 5 -5.106 -4.435 -0.654 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -5.102 -5.623 -3.453 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -4.600 -6.461 -1.998 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -6.903 -6.249 -1.091 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -7.400 -5.431 -2.559 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -8.349 -7.983 -1.421 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -8.058 -9.209 -2.659 1.00 2.27 H new ATOM 94 N CYS A 6 -2.621 -4.219 -1.039 1.00 0.26 N ATOM 95 CA CYS A 6 -1.199 -4.118 -1.281 1.00 0.31 C ATOM 96 C CYS A 6 -0.706 -5.449 -1.824 1.00 0.35 C ATOM 97 O CYS A 6 -0.865 -6.479 -1.173 1.00 0.35 O ATOM 98 CB CYS A 6 -0.459 -3.766 -0.001 1.00 0.29 C ATOM 99 SG CYS A 6 1.336 -3.719 -0.191 1.00 0.45 S ATOM 0 H CYS A 6 -2.880 -4.427 -0.075 1.00 0.26 H new ATOM 0 HA CYS A 6 -1.008 -3.326 -2.005 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.804 -2.794 0.352 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.715 -4.494 0.769 1.00 0.29 H new ATOM 0 HG CYS A 6 1.879 -4.603 0.593 1.00 0.45 H new ATOM 104 N ASP A 7 -0.096 -5.422 -2.997 1.00 0.49 N ATOM 105 CA ASP A 7 0.273 -6.643 -3.715 1.00 0.62 C ATOM 106 C ASP A 7 1.282 -7.498 -2.954 1.00 0.58 C ATOM 107 O ASP A 7 1.471 -8.668 -3.276 1.00 0.75 O ATOM 108 CB ASP A 7 0.843 -6.291 -5.085 1.00 0.84 C ATOM 109 CG ASP A 7 -0.139 -5.523 -5.939 1.00 1.60 C ATOM 110 OD1 ASP A 7 -0.918 -6.163 -6.674 1.00 1.86 O ATOM 111 OD2 ASP A 7 -0.135 -4.274 -5.888 1.00 2.46 O ATOM 0 H ASP A 7 0.159 -4.561 -3.481 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.639 -7.231 -3.821 1.00 0.62 H new ATOM 0 HB2 ASP A 7 1.749 -5.699 -4.957 1.00 0.84 H new ATOM 0 HB3 ASP A 7 1.131 -7.207 -5.602 1.00 0.84 H new ATOM 116 N TYR A 8 1.926 -6.929 -1.941 1.00 0.45 N ATOM 117 CA TYR A 8 2.955 -7.653 -1.211 1.00 0.53 C ATOM 118 C TYR A 8 2.454 -7.980 0.181 1.00 0.55 C ATOM 119 O TYR A 8 2.996 -8.833 0.880 1.00 0.74 O ATOM 120 CB TYR A 8 4.238 -6.828 -1.118 1.00 0.58 C ATOM 121 CG TYR A 8 4.646 -6.195 -2.425 1.00 0.56 C ATOM 122 CD1 TYR A 8 4.933 -6.981 -3.528 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.746 -4.815 -2.556 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.309 -6.415 -4.727 1.00 0.90 C ATOM 125 CE2 TYR A 8 5.123 -4.241 -3.755 1.00 0.87 C ATOM 126 CZ TYR A 8 5.393 -5.014 -4.826 1.00 0.81 C ATOM 127 OH TYR A 8 5.779 -4.481 -6.036 1.00 1.01 O ATOM 0 H TYR A 8 1.755 -5.979 -1.611 1.00 0.45 H new ATOM 0 HA TYR A 8 3.178 -8.575 -1.747 1.00 0.53 H new ATOM 0 HB2 TYR A 8 4.103 -6.045 -0.371 1.00 0.58 H new ATOM 0 HB3 TYR A 8 5.047 -7.468 -0.766 1.00 0.58 H new ATOM 0 HD1 TYR A 8 4.861 -8.056 -3.447 1.00 0.82 H new ATOM 0 HD2 TYR A 8 4.526 -4.182 -1.709 1.00 0.73 H new ATOM 0 HE1 TYR A 8 5.536 -7.038 -5.579 1.00 0.90 H new ATOM 0 HE2 TYR A 8 5.202 -3.167 -3.835 1.00 0.87 H new ATOM 0 HH TYR A 8 5.796 -3.503 -5.972 1.00 1.01 H new ATOM 137 N CYS A 9 1.403 -7.283 0.571 1.00 0.41 N ATOM 138 CA CYS A 9 0.821 -7.447 1.886 1.00 0.42 C ATOM 139 C CYS A 9 -0.409 -8.351 1.853 1.00 0.39 C ATOM 140 O CYS A 9 -0.637 -9.143 2.765 1.00 0.49 O ATOM 141 CB CYS A 9 0.439 -6.081 2.429 1.00 0.40 C ATOM 142 SG CYS A 9 1.784 -5.162 3.196 1.00 0.66 S ATOM 0 H CYS A 9 0.932 -6.591 -0.013 1.00 0.41 H new ATOM 0 HA CYS A 9 1.560 -7.921 2.532 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.030 -5.484 1.614 1.00 0.40 H new ATOM 0 HB3 CYS A 9 -0.358 -6.208 3.162 1.00 0.40 H new ATOM 0 HG CYS A 9 1.293 -4.244 3.974 1.00 0.66 H new ATOM 147 N GLY A 10 -1.191 -8.232 0.785 1.00 0.33 N ATOM 148 CA GLY A 10 -2.460 -8.931 0.703 1.00 0.39 C ATOM 149 C GLY A 10 -3.527 -8.218 1.507 1.00 0.32 C ATOM 150 O GLY A 10 -4.640 -8.720 1.675 1.00 0.53 O ATOM 0 H GLY A 10 -0.967 -7.660 -0.029 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -2.772 -9.003 -0.339 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.342 -9.950 1.072 1.00 0.39 H new ATOM 154 N ARG A 11 -3.184 -7.027 1.980 1.00 0.13 N ATOM 155 CA ARG A 11 -4.032 -6.274 2.876 1.00 0.18 C ATOM 156 C ARG A 11 -4.668 -5.101 2.150 1.00 0.20 C ATOM 157 O ARG A 11 -4.008 -4.418 1.365 1.00 0.22 O ATOM 158 CB ARG A 11 -3.196 -5.773 4.047 1.00 0.24 C ATOM 159 CG ARG A 11 -3.987 -4.964 5.048 1.00 0.42 C ATOM 160 CD ARG A 11 -3.185 -4.707 6.307 1.00 1.08 C ATOM 161 NE ARG A 11 -3.888 -3.832 7.236 1.00 1.64 N ATOM 162 CZ ARG A 11 -3.585 -3.724 8.525 1.00 2.46 C ATOM 163 NH1 ARG A 11 -2.641 -4.493 9.057 1.00 2.94 N ATOM 164 NH2 ARG A 11 -4.257 -2.878 9.291 1.00 3.19 N ATOM 0 H ARG A 11 -2.307 -6.561 1.749 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.830 -6.920 3.243 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.747 -6.627 4.555 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.377 -5.163 3.664 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -4.279 -4.014 4.601 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.906 -5.493 5.301 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -2.967 -5.656 6.798 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -2.228 -4.259 6.041 1.00 1.08 H new ATOM 0 HE ARG A 11 -4.658 -3.269 6.875 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -2.146 -5.169 8.475 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -2.411 -4.407 10.047 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -5.005 -2.312 8.891 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -4.027 -2.793 10.281 1.00 3.19 H new ATOM 178 N SER A 12 -5.943 -4.880 2.415 1.00 0.28 N ATOM 179 CA SER A 12 -6.683 -3.808 1.779 1.00 0.33 C ATOM 180 C SER A 12 -6.615 -2.534 2.617 1.00 0.28 C ATOM 181 O SER A 12 -7.126 -2.487 3.736 1.00 0.35 O ATOM 182 CB SER A 12 -8.145 -4.222 1.592 1.00 0.50 C ATOM 183 OG SER A 12 -8.244 -5.536 1.066 1.00 1.23 O ATOM 0 H SER A 12 -6.491 -5.435 3.073 1.00 0.28 H new ATOM 0 HA SER A 12 -6.233 -3.611 0.806 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.665 -4.170 2.548 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.641 -3.521 0.921 1.00 0.50 H new ATOM 0 HG SER A 12 -9.188 -5.775 0.958 1.00 1.23 H new ATOM 189 N PHE A 13 -5.974 -1.509 2.083 1.00 0.22 N ATOM 190 CA PHE A 13 -5.964 -0.211 2.730 1.00 0.21 C ATOM 191 C PHE A 13 -7.041 0.658 2.099 1.00 0.24 C ATOM 192 O PHE A 13 -7.025 0.888 0.892 1.00 0.36 O ATOM 193 CB PHE A 13 -4.605 0.483 2.590 1.00 0.24 C ATOM 194 CG PHE A 13 -3.408 -0.400 2.834 1.00 0.22 C ATOM 195 CD1 PHE A 13 -3.104 -0.803 4.121 1.00 0.42 C ATOM 196 CD2 PHE A 13 -2.609 -0.852 1.792 1.00 0.37 C ATOM 197 CE1 PHE A 13 -2.030 -1.630 4.372 1.00 0.47 C ATOM 198 CE2 PHE A 13 -1.522 -1.679 2.039 1.00 0.38 C ATOM 199 CZ PHE A 13 -1.155 -1.989 3.238 1.00 0.32 C ATOM 0 H PHE A 13 -5.455 -1.551 1.206 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.156 -0.355 3.793 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.530 0.901 1.586 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.568 1.320 3.288 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.718 -0.465 4.943 1.00 0.42 H new ATOM 0 HD2 PHE A 13 -2.836 -0.557 0.778 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.835 -2.003 5.366 1.00 0.47 H new ATOM 0 HE2 PHE A 13 -0.966 -2.076 1.203 1.00 0.38 H new ATOM 0 HZ PHE A 13 -0.221 -2.504 3.409 1.00 0.32 H new ATOM 209 N SER A 14 -7.973 1.136 2.904 1.00 0.26 N ATOM 210 CA SER A 14 -9.038 1.998 2.410 1.00 0.31 C ATOM 211 C SER A 14 -8.540 3.438 2.318 1.00 0.24 C ATOM 212 O SER A 14 -9.325 4.392 2.324 1.00 0.32 O ATOM 213 CB SER A 14 -10.267 1.901 3.321 1.00 0.48 C ATOM 214 OG SER A 14 -11.340 2.680 2.824 1.00 1.51 O ATOM 0 H SER A 14 -8.016 0.943 3.905 1.00 0.26 H new ATOM 0 HA SER A 14 -9.330 1.669 1.413 1.00 0.31 H new ATOM 0 HB2 SER A 14 -10.579 0.860 3.404 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.006 2.237 4.325 1.00 0.48 H new ATOM 0 HG SER A 14 -10.994 3.527 2.472 1.00 1.51 H new ATOM 220 N ASP A 15 -7.228 3.580 2.239 1.00 0.20 N ATOM 221 CA ASP A 15 -6.596 4.889 2.177 1.00 0.28 C ATOM 222 C ASP A 15 -5.731 4.985 0.930 1.00 0.23 C ATOM 223 O ASP A 15 -4.588 4.543 0.926 1.00 0.26 O ATOM 224 CB ASP A 15 -5.745 5.119 3.428 1.00 0.44 C ATOM 225 CG ASP A 15 -6.568 5.113 4.702 1.00 1.18 C ATOM 226 OD1 ASP A 15 -7.076 6.182 5.100 1.00 1.50 O ATOM 227 OD2 ASP A 15 -6.713 4.033 5.316 1.00 1.92 O ATOM 0 H ASP A 15 -6.574 2.798 2.216 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.368 5.657 2.132 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -4.980 4.345 3.490 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.226 6.073 3.340 1.00 0.44 H new ATOM 232 N PRO A 16 -6.277 5.566 -0.151 1.00 0.28 N ATOM 233 CA PRO A 16 -5.621 5.608 -1.467 1.00 0.33 C ATOM 234 C PRO A 16 -4.220 6.216 -1.442 1.00 0.30 C ATOM 235 O PRO A 16 -3.305 5.694 -2.073 1.00 0.36 O ATOM 236 CB PRO A 16 -6.563 6.469 -2.313 1.00 0.47 C ATOM 237 CG PRO A 16 -7.886 6.353 -1.643 1.00 0.50 C ATOM 238 CD PRO A 16 -7.588 6.233 -0.176 1.00 0.38 C ATOM 0 HA PRO A 16 -5.465 4.601 -1.854 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -6.227 7.505 -2.349 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.608 6.113 -3.342 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -8.506 7.226 -1.847 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.433 5.482 -2.004 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.552 7.209 0.308 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.347 5.647 0.342 1.00 0.38 H new ATOM 246 N THR A 17 -4.050 7.314 -0.715 1.00 0.30 N ATOM 247 CA THR A 17 -2.765 7.991 -0.663 1.00 0.36 C ATOM 248 C THR A 17 -1.833 7.319 0.342 1.00 0.29 C ATOM 249 O THR A 17 -0.621 7.232 0.129 1.00 0.29 O ATOM 250 CB THR A 17 -2.937 9.484 -0.309 1.00 0.51 C ATOM 251 OG1 THR A 17 -3.750 10.119 -1.306 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.591 10.195 -0.224 1.00 1.12 C ATOM 0 H THR A 17 -4.783 7.751 -0.157 1.00 0.30 H new ATOM 0 HA THR A 17 -2.317 7.920 -1.654 1.00 0.36 H new ATOM 0 HB THR A 17 -3.418 9.549 0.667 1.00 0.51 H new ATOM 0 HG1 THR A 17 -3.862 11.067 -1.082 1.00 1.12 H new ATOM 0 HG21 THR A 17 -1.749 11.244 0.027 1.00 1.12 H new ATOM 0 HG22 THR A 17 -0.980 9.726 0.547 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.081 10.124 -1.185 1.00 1.12 H new ATOM 260 N SER A 18 -2.396 6.805 1.423 1.00 0.29 N ATOM 261 CA SER A 18 -1.586 6.187 2.457 1.00 0.30 C ATOM 262 C SER A 18 -1.153 4.788 2.044 1.00 0.26 C ATOM 263 O SER A 18 -0.071 4.332 2.406 1.00 0.33 O ATOM 264 CB SER A 18 -2.343 6.166 3.784 1.00 0.40 C ATOM 265 OG SER A 18 -2.834 7.462 4.095 1.00 1.17 O ATOM 0 H SER A 18 -3.400 6.803 1.606 1.00 0.29 H new ATOM 0 HA SER A 18 -0.683 6.783 2.592 1.00 0.30 H new ATOM 0 HB2 SER A 18 -3.172 5.461 3.726 1.00 0.40 H new ATOM 0 HB3 SER A 18 -1.684 5.819 4.580 1.00 0.40 H new ATOM 0 HG SER A 18 -3.318 7.433 4.947 1.00 1.17 H new ATOM 271 N LYS A 19 -1.988 4.123 1.262 1.00 0.22 N ATOM 272 CA LYS A 19 -1.623 2.866 0.643 1.00 0.24 C ATOM 273 C LYS A 19 -0.564 3.123 -0.419 1.00 0.22 C ATOM 274 O LYS A 19 0.228 2.245 -0.757 1.00 0.27 O ATOM 275 CB LYS A 19 -2.882 2.202 0.052 1.00 0.28 C ATOM 276 CG LYS A 19 -2.632 1.223 -1.085 1.00 0.36 C ATOM 277 CD LYS A 19 -2.616 1.928 -2.431 1.00 0.77 C ATOM 278 CE LYS A 19 -2.488 0.938 -3.573 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.423 1.612 -4.898 1.00 1.21 N ATOM 0 H LYS A 19 -2.932 4.440 1.041 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.202 2.182 1.380 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.405 1.677 0.852 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.551 2.985 -0.306 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.680 0.715 -0.927 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.407 0.456 -1.084 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.531 2.507 -2.551 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -1.786 2.633 -2.464 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -1.591 0.335 -3.430 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -3.337 0.255 -3.556 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -2.336 0.896 -5.648 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -3.290 2.167 -5.048 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -1.598 2.244 -4.926 1.00 1.21 H new ATOM 293 N MET A 20 -0.521 4.362 -0.892 1.00 0.21 N ATOM 294 CA MET A 20 0.360 4.726 -1.993 1.00 0.24 C ATOM 295 C MET A 20 1.782 4.870 -1.479 1.00 0.19 C ATOM 296 O MET A 20 2.708 4.229 -1.982 1.00 0.21 O ATOM 297 CB MET A 20 -0.118 6.025 -2.654 1.00 0.33 C ATOM 298 CG MET A 20 0.511 6.302 -4.014 1.00 0.74 C ATOM 299 SD MET A 20 2.243 6.798 -3.916 1.00 1.56 S ATOM 300 CE MET A 20 2.688 6.759 -5.650 1.00 1.69 C ATOM 0 H MET A 20 -1.086 5.131 -0.531 1.00 0.21 H new ATOM 0 HA MET A 20 0.338 3.940 -2.747 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.201 5.984 -2.769 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.100 6.860 -1.988 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.432 5.407 -4.632 1.00 0.74 H new ATOM 0 HG3 MET A 20 -0.056 7.087 -4.515 1.00 0.74 H new ATOM 0 HE1 MET A 20 3.734 7.042 -5.764 1.00 1.69 H new ATOM 0 HE2 MET A 20 2.540 5.752 -6.041 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.061 7.459 -6.202 1.00 1.69 H new ATOM 310 N ARG A 21 1.940 5.690 -0.450 1.00 0.20 N ATOM 311 CA ARG A 21 3.239 5.884 0.176 1.00 0.23 C ATOM 312 C ARG A 21 3.681 4.609 0.886 1.00 0.17 C ATOM 313 O ARG A 21 4.878 4.339 1.003 1.00 0.19 O ATOM 314 CB ARG A 21 3.200 7.072 1.141 1.00 0.37 C ATOM 315 CG ARG A 21 2.999 8.399 0.428 1.00 1.22 C ATOM 316 CD ARG A 21 3.038 9.577 1.390 1.00 1.67 C ATOM 317 NE ARG A 21 2.951 10.851 0.682 1.00 2.44 N ATOM 318 CZ ARG A 21 3.202 12.038 1.232 1.00 3.16 C ATOM 319 NH1 ARG A 21 3.497 12.131 2.522 1.00 3.33 N ATOM 320 NH2 ARG A 21 3.137 13.130 0.481 1.00 4.15 N ATOM 0 H ARG A 21 1.184 6.232 -0.031 1.00 0.20 H new ATOM 0 HA ARG A 21 3.971 6.109 -0.599 1.00 0.23 H new ATOM 0 HB2 ARG A 21 2.394 6.925 1.860 1.00 0.37 H new ATOM 0 HB3 ARG A 21 4.131 7.106 1.708 1.00 0.37 H new ATOM 0 HG2 ARG A 21 3.773 8.524 -0.329 1.00 1.22 H new ATOM 0 HG3 ARG A 21 2.042 8.389 -0.093 1.00 1.22 H new ATOM 0 HD2 ARG A 21 2.214 9.497 2.098 1.00 1.67 H new ATOM 0 HD3 ARG A 21 3.961 9.544 1.969 1.00 1.67 H new ATOM 0 HE ARG A 21 2.679 10.831 -0.301 1.00 2.44 H new ATOM 0 HH11 ARG A 21 3.533 11.291 3.099 1.00 3.33 H new ATOM 0 HH12 ARG A 21 3.688 13.043 2.937 1.00 3.33 H new ATOM 0 HH21 ARG A 21 2.897 13.056 -0.507 1.00 4.15 H new ATOM 0 HH22 ARG A 21 3.327 14.044 0.892 1.00 4.15 H new ATOM 334 N HIS A 22 2.713 3.815 1.341 1.00 0.17 N ATOM 335 CA HIS A 22 3.002 2.498 1.900 1.00 0.18 C ATOM 336 C HIS A 22 3.675 1.623 0.844 1.00 0.17 C ATOM 337 O HIS A 22 4.680 0.958 1.114 1.00 0.21 O ATOM 338 CB HIS A 22 1.713 1.827 2.403 1.00 0.25 C ATOM 339 CG HIS A 22 1.906 0.432 2.898 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.215 0.110 4.197 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.807 -0.743 2.230 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.291 -1.219 4.284 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.052 -1.789 3.111 1.00 0.36 N ATOM 0 H HIS A 22 1.723 4.062 1.333 1.00 0.17 H new ATOM 0 HA HIS A 22 3.677 2.619 2.747 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.291 2.431 3.206 1.00 0.25 H new ATOM 0 HB3 HIS A 22 0.982 1.816 1.594 1.00 0.25 H new ATOM 0 HD2 HIS A 22 1.575 -0.849 1.181 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.518 -1.760 5.191 1.00 0.43 H new ATOM 0 HE2 HIS A 22 2.049 -2.787 2.900 1.00 0.36 H new ATOM 351 N LEU A 23 3.115 1.636 -0.360 1.00 0.20 N ATOM 352 CA LEU A 23 3.677 0.893 -1.477 1.00 0.26 C ATOM 353 C LEU A 23 5.080 1.397 -1.800 1.00 0.29 C ATOM 354 O LEU A 23 6.005 0.606 -1.949 1.00 0.40 O ATOM 355 CB LEU A 23 2.771 1.003 -2.712 1.00 0.33 C ATOM 356 CG LEU A 23 2.003 -0.274 -3.078 1.00 0.47 C ATOM 357 CD1 LEU A 23 2.970 -1.391 -3.436 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.096 -0.708 -1.935 1.00 1.47 C ATOM 0 H LEU A 23 2.268 2.157 -0.586 1.00 0.20 H new ATOM 0 HA LEU A 23 3.742 -0.157 -1.192 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.051 1.804 -2.544 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.382 1.297 -3.565 1.00 0.33 H new ATOM 0 HG LEU A 23 1.380 -0.058 -3.946 1.00 0.47 H new ATOM 0 HD11 LEU A 23 2.409 -2.289 -3.693 1.00 1.28 H new ATOM 0 HD12 LEU A 23 3.578 -1.087 -4.288 1.00 1.28 H new ATOM 0 HD13 LEU A 23 3.617 -1.599 -2.584 1.00 1.28 H new ATOM 0 HD21 LEU A 23 0.562 -1.615 -2.218 1.00 1.47 H new ATOM 0 HD22 LEU A 23 1.698 -0.903 -1.047 1.00 1.47 H new ATOM 0 HD23 LEU A 23 0.378 0.083 -1.720 1.00 1.47 H new ATOM 370 N GLU A 24 5.236 2.715 -1.879 1.00 0.28 N ATOM 371 CA GLU A 24 6.539 3.325 -2.140 1.00 0.39 C ATOM 372 C GLU A 24 7.579 2.891 -1.109 1.00 0.37 C ATOM 373 O GLU A 24 8.766 2.781 -1.420 1.00 0.45 O ATOM 374 CB GLU A 24 6.423 4.851 -2.128 1.00 0.54 C ATOM 375 CG GLU A 24 5.707 5.429 -3.334 1.00 1.05 C ATOM 376 CD GLU A 24 6.481 5.219 -4.618 1.00 1.60 C ATOM 377 OE1 GLU A 24 7.498 5.910 -4.824 1.00 1.84 O ATOM 378 OE2 GLU A 24 6.075 4.360 -5.429 1.00 2.46 O ATOM 0 H GLU A 24 4.475 3.384 -1.766 1.00 0.28 H new ATOM 0 HA GLU A 24 6.866 2.987 -3.124 1.00 0.39 H new ATOM 0 HB2 GLU A 24 5.895 5.157 -1.225 1.00 0.54 H new ATOM 0 HB3 GLU A 24 7.424 5.280 -2.073 1.00 0.54 H new ATOM 0 HG2 GLU A 24 4.724 4.967 -3.426 1.00 1.05 H new ATOM 0 HG3 GLU A 24 5.545 6.496 -3.181 1.00 1.05 H new ATOM 385 N THR A 25 7.124 2.630 0.111 1.00 0.40 N ATOM 386 CA THR A 25 8.019 2.349 1.219 1.00 0.49 C ATOM 387 C THR A 25 8.639 0.953 1.136 1.00 0.46 C ATOM 388 O THR A 25 9.864 0.826 1.102 1.00 0.67 O ATOM 389 CB THR A 25 7.305 2.533 2.574 1.00 0.70 C ATOM 390 OG1 THR A 25 6.853 3.885 2.694 1.00 1.15 O ATOM 391 CG2 THR A 25 8.231 2.210 3.738 1.00 1.30 C ATOM 0 H THR A 25 6.134 2.608 0.355 1.00 0.40 H new ATOM 0 HA THR A 25 8.831 3.072 1.146 1.00 0.49 H new ATOM 0 HB THR A 25 6.459 1.846 2.607 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.938 3.956 2.349 1.00 1.15 H new ATOM 0 HG21 THR A 25 7.697 2.350 4.678 1.00 1.30 H new ATOM 0 HG22 THR A 25 8.565 1.175 3.661 1.00 1.30 H new ATOM 0 HG23 THR A 25 9.096 2.873 3.710 1.00 1.30 H new ATOM 399 N HIS A 26 7.817 -0.094 1.081 1.00 0.43 N ATOM 400 CA HIS A 26 8.361 -1.447 1.179 1.00 0.55 C ATOM 401 C HIS A 26 8.285 -2.199 -0.155 1.00 0.73 C ATOM 402 O HIS A 26 8.261 -3.428 -0.189 1.00 0.98 O ATOM 403 CB HIS A 26 7.701 -2.234 2.338 1.00 0.96 C ATOM 404 CG HIS A 26 6.407 -2.944 2.025 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.225 -4.300 2.230 1.00 0.70 N ATOM 406 CD2 HIS A 26 5.217 -2.480 1.550 1.00 0.56 C ATOM 407 CE1 HIS A 26 4.967 -4.602 1.886 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.330 -3.553 1.467 1.00 0.59 N ATOM 0 H HIS A 26 6.804 -0.037 0.973 1.00 0.43 H new ATOM 0 HA HIS A 26 9.421 -1.356 1.415 1.00 0.55 H new ATOM 0 HB2 HIS A 26 8.416 -2.974 2.698 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.519 -1.541 3.159 1.00 0.96 H new ATOM 0 HD2 HIS A 26 4.998 -1.457 1.283 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.538 -5.591 1.949 1.00 0.57 H new ATOM 0 HE2 HIS A 26 3.365 -3.519 1.139 1.00 0.59 H new