USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=11 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 -135:sc= -1.69 USER MOD Set 1.2: A 9 CYS SG : rot 180:sc= 0.411 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -2.24 K(o=-2.5,f=-5.6!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= 0.982 K(o=-2.5,f=-13!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.934! C(o=-0.93!,f=-4.2!) 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 180:sc= 0.00868 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+ -145:sc= 0.602 (180deg=-0.00561) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 69:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -7.954 -0.489 -1.129 1.00 0.41 N ATOM 57 CA TYR A 4 -6.772 -0.678 -1.943 1.00 0.44 C ATOM 58 C TYR A 4 -5.804 -1.621 -1.246 1.00 0.41 C ATOM 59 O TYR A 4 -5.202 -1.277 -0.229 1.00 0.53 O ATOM 60 CB TYR A 4 -6.093 0.661 -2.230 1.00 0.59 C ATOM 61 CG TYR A 4 -6.772 1.472 -3.313 1.00 0.64 C ATOM 62 CD1 TYR A 4 -7.836 2.313 -3.023 1.00 0.59 C ATOM 63 CD2 TYR A 4 -6.333 1.396 -4.630 1.00 0.96 C ATOM 64 CE1 TYR A 4 -8.450 3.053 -4.017 1.00 0.69 C ATOM 65 CE2 TYR A 4 -6.941 2.131 -5.628 1.00 1.06 C ATOM 66 CZ TYR A 4 -7.996 2.961 -5.318 1.00 0.86 C ATOM 67 OH TYR A 4 -8.601 3.696 -6.313 1.00 1.00 O ATOM 0 HA TYR A 4 -7.073 -1.119 -2.893 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.067 1.248 -1.312 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.059 0.478 -2.521 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -8.190 2.391 -2.006 1.00 0.59 H new ATOM 0 HD2 TYR A 4 -5.502 0.751 -4.876 1.00 0.96 H new ATOM 0 HE1 TYR A 4 -9.281 3.700 -3.777 1.00 0.69 H new ATOM 0 HE2 TYR A 4 -6.591 2.056 -6.647 1.00 1.06 H new ATOM 0 HH TYR A 4 -8.158 3.515 -7.168 1.00 1.00 H new ATOM 77 N GLN A 5 -5.674 -2.811 -1.791 1.00 0.35 N ATOM 78 CA GLN A 5 -4.789 -3.815 -1.232 1.00 0.35 C ATOM 79 C GLN A 5 -3.339 -3.509 -1.601 1.00 0.33 C ATOM 80 O GLN A 5 -3.069 -2.855 -2.612 1.00 0.47 O ATOM 81 CB GLN A 5 -5.185 -5.222 -1.715 1.00 0.46 C ATOM 82 CG GLN A 5 -5.200 -5.408 -3.232 1.00 1.38 C ATOM 83 CD GLN A 5 -6.384 -4.734 -3.912 1.00 1.75 C ATOM 84 OE1 GLN A 5 -6.306 -3.576 -4.320 1.00 2.31 O ATOM 85 NE2 GLN A 5 -7.487 -5.451 -4.044 1.00 2.27 N ATOM 0 H GLN A 5 -6.174 -3.111 -2.628 1.00 0.35 H new ATOM 0 HA GLN A 5 -4.884 -3.790 -0.146 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -4.493 -5.945 -1.283 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -6.176 -5.457 -1.326 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -4.275 -5.009 -3.649 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -5.218 -6.474 -3.460 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -7.518 -6.409 -3.694 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -8.307 -5.046 -4.496 1.00 2.27 H new ATOM 94 N CYS A 6 -2.405 -3.949 -0.768 1.00 0.26 N ATOM 95 CA CYS A 6 -1.004 -3.759 -1.061 1.00 0.31 C ATOM 96 C CYS A 6 -0.554 -4.884 -1.975 1.00 0.35 C ATOM 97 O CYS A 6 -0.778 -6.057 -1.673 1.00 0.35 O ATOM 98 CB CYS A 6 -0.218 -3.768 0.233 1.00 0.29 C ATOM 99 SG CYS A 6 1.501 -3.237 0.130 1.00 0.45 S ATOM 0 H CYS A 6 -2.597 -4.435 0.108 1.00 0.26 H new ATOM 0 HA CYS A 6 -0.836 -2.803 -1.556 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.731 -3.126 0.949 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.239 -4.779 0.639 1.00 0.29 H new ATOM 0 HG CYS A 6 2.250 -4.058 0.804 1.00 0.45 H new ATOM 104 N ASP A 7 0.091 -4.515 -3.065 1.00 0.49 N ATOM 105 CA ASP A 7 0.393 -5.427 -4.167 1.00 0.62 C ATOM 106 C ASP A 7 1.156 -6.679 -3.729 1.00 0.58 C ATOM 107 O ASP A 7 1.107 -7.699 -4.412 1.00 0.75 O ATOM 108 CB ASP A 7 1.184 -4.679 -5.240 1.00 0.84 C ATOM 109 CG ASP A 7 0.437 -3.459 -5.742 1.00 1.60 C ATOM 110 OD1 ASP A 7 0.257 -2.503 -4.957 1.00 2.46 O ATOM 111 OD2 ASP A 7 0.008 -3.456 -6.914 1.00 1.86 O ATOM 0 H ASP A 7 0.427 -3.564 -3.218 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.560 -5.774 -4.565 1.00 0.62 H new ATOM 0 HB2 ASP A 7 2.148 -4.373 -4.834 1.00 0.84 H new ATOM 0 HB3 ASP A 7 1.388 -5.349 -6.075 1.00 0.84 H new ATOM 116 N TYR A 8 1.854 -6.617 -2.601 1.00 0.45 N ATOM 117 CA TYR A 8 2.636 -7.766 -2.150 1.00 0.53 C ATOM 118 C TYR A 8 2.014 -8.362 -0.902 1.00 0.55 C ATOM 119 O TYR A 8 2.309 -9.492 -0.517 1.00 0.74 O ATOM 120 CB TYR A 8 4.075 -7.359 -1.830 1.00 0.58 C ATOM 121 CG TYR A 8 4.669 -6.360 -2.791 1.00 0.56 C ATOM 122 CD1 TYR A 8 4.940 -6.723 -4.101 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.949 -5.056 -2.396 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.481 -5.823 -4.994 1.00 0.90 C ATOM 125 CE2 TYR A 8 5.490 -4.149 -3.282 1.00 0.87 C ATOM 126 CZ TYR A 8 5.771 -4.507 -4.539 1.00 0.81 C ATOM 127 OH TYR A 8 6.290 -3.627 -5.464 1.00 1.01 O ATOM 0 H TYR A 8 1.896 -5.801 -1.991 1.00 0.45 H new ATOM 0 HA TYR A 8 2.641 -8.500 -2.956 1.00 0.53 H new ATOM 0 HB2 TYR A 8 4.106 -6.940 -0.824 1.00 0.58 H new ATOM 0 HB3 TYR A 8 4.699 -8.253 -1.822 1.00 0.58 H new ATOM 0 HD1 TYR A 8 4.723 -7.729 -4.428 1.00 0.82 H new ATOM 0 HD2 TYR A 8 4.740 -4.750 -1.382 1.00 0.73 H new ATOM 0 HE1 TYR A 8 5.680 -6.111 -6.016 1.00 0.90 H new ATOM 0 HE2 TYR A 8 5.689 -3.138 -2.957 1.00 0.87 H new ATOM 0 HH TYR A 8 6.447 -2.759 -5.037 1.00 1.01 H new ATOM 137 N CYS A 9 1.150 -7.588 -0.274 1.00 0.41 N ATOM 138 CA CYS A 9 0.684 -7.907 1.059 1.00 0.42 C ATOM 139 C CYS A 9 -0.748 -8.434 1.078 1.00 0.39 C ATOM 140 O CYS A 9 -1.096 -9.270 1.911 1.00 0.49 O ATOM 141 CB CYS A 9 0.800 -6.658 1.912 1.00 0.40 C ATOM 142 SG CYS A 9 2.492 -6.094 2.148 1.00 0.66 S ATOM 0 H CYS A 9 0.757 -6.733 -0.667 1.00 0.41 H new ATOM 0 HA CYS A 9 1.305 -8.710 1.457 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.222 -5.858 1.449 1.00 0.40 H new ATOM 0 HB3 CYS A 9 0.352 -6.852 2.887 1.00 0.40 H new ATOM 0 HG CYS A 9 2.494 -5.023 2.885 1.00 0.66 H new ATOM 147 N GLY A 10 -1.576 -7.935 0.170 1.00 0.33 N ATOM 148 CA GLY A 10 -2.979 -8.317 0.152 1.00 0.39 C ATOM 149 C GLY A 10 -3.787 -7.572 1.198 1.00 0.32 C ATOM 150 O GLY A 10 -5.017 -7.627 1.197 1.00 0.53 O ATOM 0 H GLY A 10 -1.303 -7.272 -0.556 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -3.395 -8.119 -0.836 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -3.064 -9.390 0.325 1.00 0.39 H new ATOM 154 N ARG A 11 -3.089 -6.877 2.091 1.00 0.13 N ATOM 155 CA ARG A 11 -3.720 -6.096 3.144 1.00 0.18 C ATOM 156 C ARG A 11 -4.551 -4.971 2.545 1.00 0.20 C ATOM 157 O ARG A 11 -4.095 -4.286 1.630 1.00 0.22 O ATOM 158 CB ARG A 11 -2.646 -5.516 4.061 1.00 0.24 C ATOM 159 CG ARG A 11 -3.185 -4.980 5.370 1.00 0.42 C ATOM 160 CD ARG A 11 -2.059 -4.536 6.291 1.00 1.08 C ATOM 161 NE ARG A 11 -1.046 -5.577 6.449 1.00 1.64 N ATOM 162 CZ ARG A 11 0.199 -5.353 6.867 1.00 2.46 C ATOM 163 NH1 ARG A 11 0.571 -4.132 7.240 1.00 2.94 N ATOM 164 NH2 ARG A 11 1.065 -6.355 6.923 1.00 3.19 N ATOM 0 H ARG A 11 -2.070 -6.841 2.103 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.379 -6.746 3.720 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -1.906 -6.288 4.272 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.128 -4.713 3.536 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -3.851 -4.139 5.175 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -3.779 -5.749 5.863 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -1.595 -3.635 5.890 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -2.469 -4.276 7.267 1.00 1.08 H new ATOM 0 HE ARG A 11 -1.309 -6.537 6.225 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -0.098 -3.363 7.207 1.00 2.94 H new ATOM 0 HH12 ARG A 11 1.525 -3.965 7.559 1.00 2.94 H new ATOM 0 HH21 ARG A 11 0.777 -7.294 6.647 1.00 3.19 H new ATOM 0 HH22 ARG A 11 2.019 -6.187 7.242 1.00 3.19 H new ATOM 178 N SER A 12 -5.751 -4.779 3.070 1.00 0.28 N ATOM 179 CA SER A 12 -6.668 -3.785 2.536 1.00 0.33 C ATOM 180 C SER A 12 -6.470 -2.436 3.217 1.00 0.28 C ATOM 181 O SER A 12 -6.892 -2.236 4.356 1.00 0.35 O ATOM 182 CB SER A 12 -8.114 -4.250 2.720 1.00 0.50 C ATOM 183 OG SER A 12 -8.277 -5.587 2.275 1.00 1.23 O ATOM 0 H SER A 12 -6.113 -5.301 3.868 1.00 0.28 H new ATOM 0 HA SER A 12 -6.458 -3.668 1.473 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.393 -4.176 3.771 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.785 -3.594 2.165 1.00 0.50 H new ATOM 0 HG SER A 12 -9.208 -5.863 2.404 1.00 1.23 H new ATOM 189 N PHE A 13 -5.818 -1.522 2.517 1.00 0.22 N ATOM 190 CA PHE A 13 -5.681 -0.157 2.989 1.00 0.21 C ATOM 191 C PHE A 13 -6.839 0.656 2.441 1.00 0.24 C ATOM 192 O PHE A 13 -7.014 0.768 1.227 1.00 0.36 O ATOM 193 CB PHE A 13 -4.337 0.442 2.552 1.00 0.24 C ATOM 194 CG PHE A 13 -3.134 -0.363 2.976 1.00 0.22 C ATOM 195 CD1 PHE A 13 -2.694 -1.424 2.205 1.00 0.37 C ATOM 196 CD2 PHE A 13 -2.435 -0.050 4.132 1.00 0.42 C ATOM 197 CE1 PHE A 13 -1.586 -2.160 2.576 1.00 0.38 C ATOM 198 CE2 PHE A 13 -1.319 -0.782 4.506 1.00 0.47 C ATOM 199 CZ PHE A 13 -0.894 -1.843 3.725 1.00 0.32 C ATOM 0 H PHE A 13 -5.374 -1.703 1.617 1.00 0.22 H new ATOM 0 HA PHE A 13 -5.701 -0.140 4.079 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -4.331 0.539 1.466 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -4.250 1.448 2.962 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.225 -1.680 1.300 1.00 0.37 H new ATOM 0 HD2 PHE A 13 -2.764 0.774 4.748 1.00 0.42 H new ATOM 0 HE1 PHE A 13 -1.260 -2.988 1.963 1.00 0.38 H new ATOM 0 HE2 PHE A 13 -0.781 -0.525 5.406 1.00 0.47 H new ATOM 0 HZ PHE A 13 -0.027 -2.418 4.014 1.00 0.32 H new ATOM 209 N SER A 14 -7.637 1.208 3.338 1.00 0.26 N ATOM 210 CA SER A 14 -8.835 1.941 2.954 1.00 0.31 C ATOM 211 C SER A 14 -8.492 3.335 2.443 1.00 0.24 C ATOM 212 O SER A 14 -9.372 4.184 2.283 1.00 0.32 O ATOM 213 CB SER A 14 -9.779 2.037 4.150 1.00 0.48 C ATOM 214 OG SER A 14 -9.097 2.535 5.291 1.00 1.51 O ATOM 0 H SER A 14 -7.477 1.163 4.344 1.00 0.26 H new ATOM 0 HA SER A 14 -9.324 1.401 2.143 1.00 0.31 H new ATOM 0 HB2 SER A 14 -10.616 2.691 3.907 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.196 1.054 4.370 1.00 0.48 H new ATOM 0 HG SER A 14 -9.720 2.591 6.046 1.00 1.51 H new ATOM 220 N ASP A 15 -7.214 3.564 2.182 1.00 0.20 N ATOM 221 CA ASP A 15 -6.749 4.876 1.764 1.00 0.28 C ATOM 222 C ASP A 15 -5.862 4.745 0.537 1.00 0.23 C ATOM 223 O ASP A 15 -4.786 4.150 0.595 1.00 0.26 O ATOM 224 CB ASP A 15 -5.972 5.556 2.892 1.00 0.44 C ATOM 225 CG ASP A 15 -6.825 5.853 4.109 1.00 1.18 C ATOM 226 OD1 ASP A 15 -6.939 4.975 4.992 1.00 1.92 O ATOM 227 OD2 ASP A 15 -7.398 6.961 4.187 1.00 1.50 O ATOM 0 H ASP A 15 -6.481 2.858 2.252 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.617 5.488 1.519 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -5.139 4.918 3.187 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.544 6.487 2.520 1.00 0.44 H new ATOM 232 N PRO A 16 -6.319 5.300 -0.597 1.00 0.28 N ATOM 233 CA PRO A 16 -5.601 5.229 -1.877 1.00 0.33 C ATOM 234 C PRO A 16 -4.195 5.812 -1.791 1.00 0.30 C ATOM 235 O PRO A 16 -3.236 5.205 -2.264 1.00 0.36 O ATOM 236 CB PRO A 16 -6.465 6.064 -2.824 1.00 0.47 C ATOM 237 CG PRO A 16 -7.818 6.080 -2.201 1.00 0.50 C ATOM 238 CD PRO A 16 -7.587 6.043 -0.720 1.00 0.38 C ATOM 0 HA PRO A 16 -5.463 4.198 -2.203 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -6.069 7.074 -2.932 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.495 5.625 -3.821 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -8.370 6.975 -2.488 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.408 5.223 -2.526 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.509 7.045 -0.299 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.401 5.540 -0.198 1.00 0.38 H new ATOM 246 N THR A 17 -4.074 6.984 -1.181 1.00 0.30 N ATOM 247 CA THR A 17 -2.784 7.633 -1.024 1.00 0.36 C ATOM 248 C THR A 17 -1.913 6.883 -0.019 1.00 0.29 C ATOM 249 O THR A 17 -0.702 6.775 -0.195 1.00 0.29 O ATOM 250 CB THR A 17 -2.948 9.100 -0.572 1.00 0.51 C ATOM 251 OG1 THR A 17 -3.788 9.803 -1.497 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.600 9.800 -0.479 1.00 1.12 C ATOM 0 H THR A 17 -4.858 7.504 -0.787 1.00 0.30 H new ATOM 0 HA THR A 17 -2.294 7.619 -1.998 1.00 0.36 H new ATOM 0 HB THR A 17 -3.406 9.100 0.417 1.00 0.51 H new ATOM 0 HG1 THR A 17 -3.890 10.733 -1.205 1.00 1.12 H new ATOM 0 HG21 THR A 17 -1.747 10.831 -0.159 1.00 1.12 H new ATOM 0 HG22 THR A 17 -0.970 9.282 0.244 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.116 9.789 -1.456 1.00 1.12 H new ATOM 260 N SER A 18 -2.528 6.338 1.020 1.00 0.29 N ATOM 261 CA SER A 18 -1.772 5.668 2.064 1.00 0.30 C ATOM 262 C SER A 18 -1.296 4.303 1.610 1.00 0.26 C ATOM 263 O SER A 18 -0.202 3.879 1.960 1.00 0.33 O ATOM 264 CB SER A 18 -2.605 5.551 3.336 1.00 0.40 C ATOM 265 OG SER A 18 -3.230 6.787 3.636 1.00 1.17 O ATOM 0 H SER A 18 -3.538 6.347 1.161 1.00 0.29 H new ATOM 0 HA SER A 18 -0.891 6.273 2.280 1.00 0.30 H new ATOM 0 HB2 SER A 18 -3.361 4.775 3.213 1.00 0.40 H new ATOM 0 HB3 SER A 18 -1.969 5.247 4.167 1.00 0.40 H new ATOM 0 HG SER A 18 -3.762 6.695 4.454 1.00 1.17 H new ATOM 271 N LYS A 19 -2.108 3.626 0.817 1.00 0.22 N ATOM 272 CA LYS A 19 -1.701 2.379 0.203 1.00 0.24 C ATOM 273 C LYS A 19 -0.593 2.657 -0.814 1.00 0.22 C ATOM 274 O LYS A 19 0.175 1.771 -1.185 1.00 0.27 O ATOM 275 CB LYS A 19 -2.935 1.693 -0.418 1.00 0.28 C ATOM 276 CG LYS A 19 -2.647 0.707 -1.548 1.00 0.36 C ATOM 277 CD LYS A 19 -2.562 1.399 -2.901 1.00 0.77 C ATOM 278 CE LYS A 19 -2.693 0.416 -4.057 1.00 0.87 C ATOM 279 NZ LYS A 19 -1.668 -0.665 -4.019 1.00 1.21 N ATOM 0 H LYS A 19 -3.056 3.922 0.584 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.291 1.692 0.943 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.470 1.166 0.372 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.605 2.465 -0.796 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.710 0.188 -1.347 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -3.430 -0.050 -1.577 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.349 2.150 -2.974 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -1.611 1.925 -2.979 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -3.687 -0.032 -4.036 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -2.608 0.958 -4.999 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -1.392 -0.916 -4.990 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -0.833 -0.333 -3.496 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -2.063 -1.502 -3.545 1.00 1.21 H new ATOM 293 N MET A 20 -0.496 3.918 -1.213 1.00 0.21 N ATOM 294 CA MET A 20 0.493 4.347 -2.194 1.00 0.24 C ATOM 295 C MET A 20 1.794 4.726 -1.491 1.00 0.19 C ATOM 296 O MET A 20 2.873 4.277 -1.876 1.00 0.21 O ATOM 297 CB MET A 20 -0.055 5.525 -3.007 1.00 0.33 C ATOM 298 CG MET A 20 0.986 6.229 -3.866 1.00 0.74 C ATOM 299 SD MET A 20 1.757 5.136 -5.080 1.00 1.56 S ATOM 300 CE MET A 20 2.778 6.308 -5.970 1.00 1.69 C ATOM 0 H MET A 20 -1.096 4.668 -0.869 1.00 0.21 H new ATOM 0 HA MET A 20 0.702 3.526 -2.879 1.00 0.24 H new ATOM 0 HB2 MET A 20 -0.858 5.165 -3.651 1.00 0.33 H new ATOM 0 HB3 MET A 20 -0.496 6.250 -2.323 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.516 7.065 -4.385 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.758 6.648 -3.221 1.00 0.74 H new ATOM 0 HE1 MET A 20 3.323 5.790 -6.759 1.00 1.69 H new ATOM 0 HE2 MET A 20 2.146 7.079 -6.412 1.00 1.69 H new ATOM 0 HE3 MET A 20 3.486 6.769 -5.282 1.00 1.69 H new ATOM 310 N ARG A 21 1.678 5.543 -0.443 1.00 0.20 N ATOM 311 CA ARG A 21 2.823 5.892 0.391 1.00 0.23 C ATOM 312 C ARG A 21 3.438 4.619 0.962 1.00 0.17 C ATOM 313 O ARG A 21 4.656 4.464 1.020 1.00 0.19 O ATOM 314 CB ARG A 21 2.388 6.808 1.543 1.00 0.37 C ATOM 315 CG ARG A 21 3.551 7.415 2.314 1.00 1.22 C ATOM 316 CD ARG A 21 3.106 7.961 3.664 1.00 1.67 C ATOM 317 NE ARG A 21 2.775 6.889 4.602 1.00 2.44 N ATOM 318 CZ ARG A 21 2.922 6.976 5.926 1.00 3.16 C ATOM 319 NH1 ARG A 21 3.329 8.108 6.488 1.00 3.33 N ATOM 320 NH2 ARG A 21 2.659 5.924 6.685 1.00 4.15 N ATOM 0 H ARG A 21 0.800 5.975 -0.153 1.00 0.20 H new ATOM 0 HA ARG A 21 3.557 6.419 -0.220 1.00 0.23 H new ATOM 0 HB2 ARG A 21 1.770 7.612 1.143 1.00 0.37 H new ATOM 0 HB3 ARG A 21 1.764 6.239 2.232 1.00 0.37 H new ATOM 0 HG2 ARG A 21 4.323 6.660 2.463 1.00 1.22 H new ATOM 0 HG3 ARG A 21 3.999 8.217 1.727 1.00 1.22 H new ATOM 0 HD2 ARG A 21 3.898 8.580 4.085 1.00 1.67 H new ATOM 0 HD3 ARG A 21 2.237 8.605 3.527 1.00 1.67 H new ATOM 0 HE ARG A 21 2.408 6.018 4.220 1.00 2.44 H new ATOM 0 HH11 ARG A 21 3.532 8.921 5.907 1.00 3.33 H new ATOM 0 HH12 ARG A 21 3.438 8.164 7.501 1.00 3.33 H new ATOM 0 HH21 ARG A 21 2.346 5.052 6.258 1.00 4.15 H new ATOM 0 HH22 ARG A 21 2.770 5.985 7.697 1.00 4.15 H new ATOM 334 N HIS A 22 2.567 3.708 1.375 1.00 0.17 N ATOM 335 CA HIS A 22 2.972 2.419 1.912 1.00 0.18 C ATOM 336 C HIS A 22 3.742 1.602 0.871 1.00 0.17 C ATOM 337 O HIS A 22 4.710 0.921 1.203 1.00 0.21 O ATOM 338 CB HIS A 22 1.726 1.664 2.388 1.00 0.25 C ATOM 339 CG HIS A 22 1.983 0.285 2.890 1.00 0.27 C ATOM 340 ND1 HIS A 22 2.372 -0.008 4.176 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.868 -0.902 2.250 1.00 0.29 C ATOM 342 CE1 HIS A 22 2.479 -1.333 4.279 1.00 0.43 C ATOM 343 NE2 HIS A 22 2.180 -1.929 3.129 1.00 0.36 N ATOM 0 H HIS A 22 1.557 3.844 1.346 1.00 0.17 H new ATOM 0 HA HIS A 22 3.644 2.578 2.755 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.250 2.241 3.181 1.00 0.25 H new ATOM 0 HB3 HIS A 22 1.015 1.608 1.563 1.00 0.25 H new ATOM 0 HD1 HIS A 22 2.548 0.668 4.919 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.579 -1.030 1.217 1.00 0.29 H new ATOM 0 HE1 HIS A 22 2.770 -1.854 5.179 1.00 0.43 H new ATOM 351 N LEU A 23 3.312 1.680 -0.384 1.00 0.20 N ATOM 352 CA LEU A 23 3.995 0.984 -1.471 1.00 0.26 C ATOM 353 C LEU A 23 5.418 1.508 -1.626 1.00 0.29 C ATOM 354 O LEU A 23 6.364 0.735 -1.775 1.00 0.40 O ATOM 355 CB LEU A 23 3.225 1.148 -2.783 1.00 0.33 C ATOM 356 CG LEU A 23 2.645 -0.143 -3.369 1.00 0.47 C ATOM 357 CD1 LEU A 23 1.707 -0.819 -2.376 1.00 1.28 C ATOM 358 CD2 LEU A 23 1.922 0.158 -4.673 1.00 1.47 C ATOM 0 H LEU A 23 2.495 2.217 -0.674 1.00 0.20 H new ATOM 0 HA LEU A 23 4.038 -0.077 -1.225 1.00 0.26 H new ATOM 0 HB2 LEU A 23 2.409 1.852 -2.620 1.00 0.33 H new ATOM 0 HB3 LEU A 23 3.890 1.596 -3.522 1.00 0.33 H new ATOM 0 HG LEU A 23 3.466 -0.831 -3.573 1.00 0.47 H new ATOM 0 HD11 LEU A 23 1.309 -1.733 -2.816 1.00 1.28 H new ATOM 0 HD12 LEU A 23 2.255 -1.063 -1.466 1.00 1.28 H new ATOM 0 HD13 LEU A 23 0.885 -0.145 -2.135 1.00 1.28 H new ATOM 0 HD21 LEU A 23 1.512 -0.765 -5.083 1.00 1.47 H new ATOM 0 HD22 LEU A 23 1.112 0.863 -4.486 1.00 1.47 H new ATOM 0 HD23 LEU A 23 2.623 0.592 -5.386 1.00 1.47 H new ATOM 370 N GLU A 24 5.558 2.828 -1.562 1.00 0.28 N ATOM 371 CA GLU A 24 6.866 3.472 -1.615 1.00 0.39 C ATOM 372 C GLU A 24 7.706 3.067 -0.408 1.00 0.37 C ATOM 373 O GLU A 24 8.925 2.942 -0.494 1.00 0.45 O ATOM 374 CB GLU A 24 6.702 4.994 -1.637 1.00 0.54 C ATOM 375 CG GLU A 24 5.967 5.519 -2.858 1.00 1.05 C ATOM 376 CD GLU A 24 6.762 5.348 -4.134 1.00 1.60 C ATOM 377 OE1 GLU A 24 7.649 6.185 -4.399 1.00 1.84 O ATOM 378 OE2 GLU A 24 6.494 4.390 -4.889 1.00 2.46 O ATOM 0 H GLU A 24 4.776 3.477 -1.473 1.00 0.28 H new ATOM 0 HA GLU A 24 7.373 3.151 -2.525 1.00 0.39 H new ATOM 0 HB2 GLU A 24 6.164 5.304 -0.741 1.00 0.54 H new ATOM 0 HB3 GLU A 24 7.688 5.456 -1.593 1.00 0.54 H new ATOM 0 HG2 GLU A 24 5.014 4.999 -2.955 1.00 1.05 H new ATOM 0 HG3 GLU A 24 5.740 6.575 -2.715 1.00 1.05 H new ATOM 385 N THR A 25 7.035 2.838 0.714 1.00 0.40 N ATOM 386 CA THR A 25 7.711 2.501 1.957 1.00 0.49 C ATOM 387 C THR A 25 8.230 1.058 1.936 1.00 0.46 C ATOM 388 O THR A 25 9.070 0.679 2.756 1.00 0.67 O ATOM 389 CB THR A 25 6.770 2.716 3.160 1.00 0.70 C ATOM 390 OG1 THR A 25 6.194 4.029 3.088 1.00 1.15 O ATOM 391 CG2 THR A 25 7.513 2.580 4.481 1.00 1.30 C ATOM 0 H THR A 25 6.018 2.880 0.787 1.00 0.40 H new ATOM 0 HA THR A 25 8.569 3.165 2.060 1.00 0.49 H new ATOM 0 HB THR A 25 5.994 1.952 3.118 1.00 0.70 H new ATOM 0 HG1 THR A 25 5.576 4.074 2.329 1.00 1.15 H new ATOM 0 HG21 THR A 25 6.819 2.738 5.307 1.00 1.30 H new ATOM 0 HG22 THR A 25 7.944 1.582 4.555 1.00 1.30 H new ATOM 0 HG23 THR A 25 8.309 3.323 4.529 1.00 1.30 H new ATOM 399 N HIS A 26 7.748 0.256 0.984 1.00 0.43 N ATOM 400 CA HIS A 26 8.221 -1.120 0.843 1.00 0.55 C ATOM 401 C HIS A 26 9.593 -1.169 0.189 1.00 0.73 C ATOM 402 O HIS A 26 10.183 -2.240 0.043 1.00 0.98 O ATOM 403 CB HIS A 26 7.227 -1.982 0.057 1.00 0.96 C ATOM 404 CG HIS A 26 6.203 -2.639 0.932 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.447 -3.775 1.690 1.00 0.70 N ATOM 406 CD2 HIS A 26 4.920 -2.285 1.201 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.323 -4.052 2.375 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.398 -3.187 2.120 1.00 0.59 N ATOM 0 H HIS A 26 7.038 0.533 0.306 1.00 0.43 H new ATOM 0 HA HIS A 26 8.304 -1.532 1.849 1.00 0.55 H new ATOM 0 HB2 HIS A 26 6.721 -1.361 -0.682 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.774 -2.749 -0.492 1.00 0.96 H new ATOM 0 HD2 HIS A 26 4.394 -1.444 0.773 1.00 0.56 H new ATOM 0 HE1 HIS A 26 5.209 -4.888 3.050 1.00 0.57 H new ATOM 0 HE2 HIS A 26 3.459 -3.169 2.519 1.00 0.59 H new