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 -109:sc= -0.445 USER MOD Set 1.2: A 9 CYS SG : rot 147:sc= 0.257 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -0.424 K(o=-0.99,f=-3.1) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -0.382 K(o=-0.99,f=-5.1!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.25) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0497 USER MOD Single : A 14 SER OG : rot 180:sc= 0 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+ -174:sc= 0.974 (180deg=0.957) USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 101:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 56 N TYR A 4 -8.431 -1.020 -1.484 1.00 0.41 N ATOM 57 CA TYR A 4 -7.114 -0.774 -2.044 1.00 0.44 C ATOM 58 C TYR A 4 -6.074 -1.695 -1.419 1.00 0.41 C ATOM 59 O TYR A 4 -5.447 -1.363 -0.417 1.00 0.53 O ATOM 60 CB TYR A 4 -6.735 0.693 -1.856 1.00 0.59 C ATOM 61 CG TYR A 4 -7.532 1.627 -2.738 1.00 0.64 C ATOM 62 CD1 TYR A 4 -8.730 2.173 -2.294 1.00 0.59 C ATOM 63 CD2 TYR A 4 -7.082 1.977 -4.007 1.00 0.96 C ATOM 64 CE1 TYR A 4 -9.457 3.035 -3.087 1.00 0.69 C ATOM 65 CE2 TYR A 4 -7.804 2.841 -4.806 1.00 1.06 C ATOM 66 CZ TYR A 4 -9.002 3.321 -4.378 1.00 0.86 C ATOM 67 OH TYR A 4 -9.716 4.225 -5.133 1.00 1.00 O ATOM 0 HA TYR A 4 -7.142 -0.991 -3.112 1.00 0.44 H new ATOM 0 HB2 TYR A 4 -6.886 0.971 -0.813 1.00 0.59 H new ATOM 0 HB3 TYR A 4 -5.673 0.818 -2.069 1.00 0.59 H new ATOM 0 HD1 TYR A 4 -9.098 1.918 -1.311 1.00 0.59 H new ATOM 0 HD2 TYR A 4 -6.153 1.566 -4.373 1.00 0.96 H new ATOM 0 HE1 TYR A 4 -10.367 3.484 -2.716 1.00 0.69 H new ATOM 0 HE2 TYR A 4 -7.417 3.135 -5.770 1.00 1.06 H new ATOM 0 HH TYR A 4 -9.288 4.331 -6.008 1.00 1.00 H new ATOM 77 N GLN A 5 -5.905 -2.856 -2.031 1.00 0.35 N ATOM 78 CA GLN A 5 -4.973 -3.869 -1.552 1.00 0.35 C ATOM 79 C GLN A 5 -3.521 -3.446 -1.796 1.00 0.33 C ATOM 80 O GLN A 5 -3.225 -2.773 -2.782 1.00 0.47 O ATOM 81 CB GLN A 5 -5.248 -5.189 -2.281 1.00 0.46 C ATOM 82 CG GLN A 5 -4.275 -6.308 -1.931 1.00 1.38 C ATOM 83 CD GLN A 5 -4.362 -7.488 -2.880 1.00 1.75 C ATOM 84 OE1 GLN A 5 -5.419 -7.780 -3.439 1.00 2.31 O ATOM 85 NE2 GLN A 5 -3.244 -8.172 -3.075 1.00 2.27 N ATOM 0 H GLN A 5 -6.410 -3.125 -2.875 1.00 0.35 H new ATOM 0 HA GLN A 5 -5.117 -3.992 -0.478 1.00 0.35 H new ATOM 0 HB2 GLN A 5 -6.261 -5.517 -2.047 1.00 0.46 H new ATOM 0 HB3 GLN A 5 -5.210 -5.013 -3.356 1.00 0.46 H new ATOM 0 HG2 GLN A 5 -3.259 -5.915 -1.942 1.00 1.38 H new ATOM 0 HG3 GLN A 5 -4.474 -6.650 -0.915 1.00 1.38 H new ATOM 0 HE21 GLN A 5 -2.388 -7.898 -2.593 1.00 2.27 H new ATOM 0 HE22 GLN A 5 -3.239 -8.972 -3.707 1.00 2.27 H new ATOM 94 N CYS A 6 -2.621 -3.825 -0.892 1.00 0.26 N ATOM 95 CA CYS A 6 -1.201 -3.671 -1.141 1.00 0.31 C ATOM 96 C CYS A 6 -0.702 -4.904 -1.872 1.00 0.35 C ATOM 97 O CYS A 6 -0.840 -6.021 -1.375 1.00 0.35 O ATOM 98 CB CYS A 6 -0.427 -3.508 0.160 1.00 0.29 C ATOM 99 SG CYS A 6 1.353 -3.285 -0.088 1.00 0.45 S ATOM 0 H CYS A 6 -2.853 -4.237 0.012 1.00 0.26 H new ATOM 0 HA CYS A 6 -1.044 -2.775 -1.742 1.00 0.31 H new ATOM 0 HB2 CYS A 6 -0.821 -2.650 0.704 1.00 0.29 H new ATOM 0 HB3 CYS A 6 -0.593 -4.385 0.785 1.00 0.29 H new ATOM 0 HG CYS A 6 1.983 -4.353 0.303 1.00 0.45 H new ATOM 104 N ASP A 7 -0.111 -4.699 -3.031 1.00 0.49 N ATOM 105 CA ASP A 7 0.319 -5.799 -3.885 1.00 0.62 C ATOM 106 C ASP A 7 1.476 -6.581 -3.272 1.00 0.58 C ATOM 107 O ASP A 7 1.846 -7.641 -3.775 1.00 0.75 O ATOM 108 CB ASP A 7 0.713 -5.267 -5.262 1.00 0.84 C ATOM 109 CG ASP A 7 -0.461 -4.643 -5.993 1.00 1.60 C ATOM 110 OD1 ASP A 7 -0.928 -3.567 -5.566 1.00 1.86 O ATOM 111 OD2 ASP A 7 -0.926 -5.229 -6.993 1.00 2.46 O ATOM 0 H ASP A 7 0.086 -3.773 -3.410 1.00 0.49 H new ATOM 0 HA ASP A 7 -0.521 -6.486 -3.986 1.00 0.62 H new ATOM 0 HB2 ASP A 7 1.505 -4.526 -5.150 1.00 0.84 H new ATOM 0 HB3 ASP A 7 1.121 -6.081 -5.861 1.00 0.84 H new ATOM 116 N TYR A 8 2.043 -6.081 -2.178 1.00 0.45 N ATOM 117 CA TYR A 8 3.152 -6.771 -1.529 1.00 0.53 C ATOM 118 C TYR A 8 2.702 -7.322 -0.184 1.00 0.55 C ATOM 119 O TYR A 8 3.450 -8.025 0.497 1.00 0.74 O ATOM 120 CB TYR A 8 4.345 -5.835 -1.304 1.00 0.58 C ATOM 121 CG TYR A 8 4.723 -4.989 -2.498 1.00 0.56 C ATOM 122 CD1 TYR A 8 5.003 -5.562 -3.731 1.00 0.82 C ATOM 123 CD2 TYR A 8 4.800 -3.607 -2.381 1.00 0.73 C ATOM 124 CE1 TYR A 8 5.349 -4.780 -4.816 1.00 0.90 C ATOM 125 CE2 TYR A 8 5.144 -2.821 -3.459 1.00 0.87 C ATOM 126 CZ TYR A 8 5.419 -3.409 -4.673 1.00 0.81 C ATOM 127 OH TYR A 8 5.754 -2.622 -5.751 1.00 1.01 O ATOM 0 H TYR A 8 1.757 -5.212 -1.727 1.00 0.45 H new ATOM 0 HA TYR A 8 3.464 -7.582 -2.187 1.00 0.53 H new ATOM 0 HB2 TYR A 8 4.118 -5.175 -0.467 1.00 0.58 H new ATOM 0 HB3 TYR A 8 5.208 -6.434 -1.013 1.00 0.58 H new ATOM 0 HD1 TYR A 8 4.950 -6.635 -3.844 1.00 0.82 H new ATOM 0 HD2 TYR A 8 4.587 -3.141 -1.430 1.00 0.73 H new ATOM 0 HE1 TYR A 8 5.563 -5.239 -5.770 1.00 0.90 H new ATOM 0 HE2 TYR A 8 5.198 -1.748 -3.352 1.00 0.87 H new ATOM 0 HH TYR A 8 5.757 -1.680 -5.480 1.00 1.01 H new ATOM 137 N CYS A 9 1.481 -6.981 0.198 1.00 0.41 N ATOM 138 CA CYS A 9 0.980 -7.301 1.525 1.00 0.42 C ATOM 139 C CYS A 9 -0.264 -8.183 1.491 1.00 0.39 C ATOM 140 O CYS A 9 -0.446 -9.046 2.349 1.00 0.49 O ATOM 141 CB CYS A 9 0.650 -6.008 2.245 1.00 0.40 C ATOM 142 SG CYS A 9 2.045 -5.203 3.035 1.00 0.66 S ATOM 0 H CYS A 9 0.817 -6.481 -0.394 1.00 0.41 H new ATOM 0 HA CYS A 9 1.758 -7.860 2.045 1.00 0.42 H new ATOM 0 HB2 CYS A 9 0.207 -5.315 1.530 1.00 0.40 H new ATOM 0 HB3 CYS A 9 -0.107 -6.214 3.001 1.00 0.40 H new ATOM 0 HG CYS A 9 1.884 -3.914 2.992 1.00 0.66 H new ATOM 147 N GLY A 10 -1.125 -7.949 0.512 1.00 0.33 N ATOM 148 CA GLY A 10 -2.400 -8.633 0.470 1.00 0.39 C ATOM 149 C GLY A 10 -3.446 -7.924 1.310 1.00 0.32 C ATOM 150 O GLY A 10 -4.626 -8.263 1.259 1.00 0.53 O ATOM 0 H GLY A 10 -0.963 -7.297 -0.255 1.00 0.33 H new ATOM 0 HA2 GLY A 10 -2.745 -8.697 -0.562 1.00 0.39 H new ATOM 0 HA3 GLY A 10 -2.277 -9.655 0.829 1.00 0.39 H new ATOM 154 N ARG A 11 -3.006 -6.918 2.063 1.00 0.13 N ATOM 155 CA ARG A 11 -3.886 -6.186 2.961 1.00 0.18 C ATOM 156 C ARG A 11 -4.689 -5.150 2.196 1.00 0.20 C ATOM 157 O ARG A 11 -4.164 -4.489 1.298 1.00 0.22 O ATOM 158 CB ARG A 11 -3.068 -5.499 4.060 1.00 0.24 C ATOM 159 CG ARG A 11 -3.865 -4.491 4.874 1.00 0.42 C ATOM 160 CD ARG A 11 -3.011 -3.833 5.941 1.00 1.08 C ATOM 161 NE ARG A 11 -3.662 -2.662 6.526 1.00 1.64 N ATOM 162 CZ ARG A 11 -3.077 -1.842 7.401 1.00 2.46 C ATOM 163 NH1 ARG A 11 -1.844 -2.091 7.822 1.00 2.94 N ATOM 164 NH2 ARG A 11 -3.725 -0.776 7.846 1.00 3.19 N ATOM 0 H ARG A 11 -2.039 -6.593 2.066 1.00 0.13 H new ATOM 0 HA ARG A 11 -4.575 -6.896 3.418 1.00 0.18 H new ATOM 0 HB2 ARG A 11 -2.667 -6.259 4.731 1.00 0.24 H new ATOM 0 HB3 ARG A 11 -2.216 -4.993 3.605 1.00 0.24 H new ATOM 0 HG2 ARG A 11 -4.272 -3.727 4.211 1.00 0.42 H new ATOM 0 HG3 ARG A 11 -4.713 -4.990 5.343 1.00 0.42 H new ATOM 0 HD2 ARG A 11 -2.794 -4.556 6.727 1.00 1.08 H new ATOM 0 HD3 ARG A 11 -2.056 -3.537 5.508 1.00 1.08 H new ATOM 0 HE ARG A 11 -4.622 -2.459 6.248 1.00 1.64 H new ATOM 0 HH11 ARG A 11 -1.343 -2.910 7.477 1.00 2.94 H new ATOM 0 HH12 ARG A 11 -1.397 -1.464 8.491 1.00 2.94 H new ATOM 0 HH21 ARG A 11 -4.672 -0.582 7.520 1.00 3.19 H new ATOM 0 HH22 ARG A 11 -3.277 -0.149 8.515 1.00 3.19 H new ATOM 178 N SER A 12 -5.954 -5.019 2.553 1.00 0.28 N ATOM 179 CA SER A 12 -6.823 -4.023 1.956 1.00 0.33 C ATOM 180 C SER A 12 -6.794 -2.726 2.763 1.00 0.28 C ATOM 181 O SER A 12 -7.144 -2.708 3.944 1.00 0.35 O ATOM 182 CB SER A 12 -8.245 -4.581 1.863 1.00 0.50 C ATOM 183 OG SER A 12 -8.543 -5.402 2.984 1.00 1.23 O ATOM 0 H SER A 12 -6.405 -5.597 3.262 1.00 0.28 H new ATOM 0 HA SER A 12 -6.468 -3.792 0.952 1.00 0.33 H new ATOM 0 HB2 SER A 12 -8.959 -3.759 1.809 1.00 0.50 H new ATOM 0 HB3 SER A 12 -8.354 -5.159 0.945 1.00 0.50 H new ATOM 0 HG SER A 12 -9.457 -5.746 2.904 1.00 1.23 H new ATOM 189 N PHE A 13 -6.344 -1.653 2.129 1.00 0.22 N ATOM 190 CA PHE A 13 -6.306 -0.344 2.760 1.00 0.21 C ATOM 191 C PHE A 13 -7.514 0.468 2.327 1.00 0.24 C ATOM 192 O PHE A 13 -8.002 0.322 1.206 1.00 0.36 O ATOM 193 CB PHE A 13 -5.025 0.405 2.378 1.00 0.24 C ATOM 194 CG PHE A 13 -3.752 -0.301 2.762 1.00 0.22 C ATOM 195 CD1 PHE A 13 -3.277 -1.354 2.003 1.00 0.37 C ATOM 196 CD2 PHE A 13 -3.023 0.100 3.874 1.00 0.42 C ATOM 197 CE1 PHE A 13 -2.106 -1.996 2.343 1.00 0.38 C ATOM 198 CE2 PHE A 13 -1.845 -0.538 4.216 1.00 0.47 C ATOM 199 CZ PHE A 13 -1.386 -1.592 3.448 1.00 0.32 C ATOM 0 H PHE A 13 -5.998 -1.665 1.170 1.00 0.22 H new ATOM 0 HA PHE A 13 -6.322 -0.481 3.841 1.00 0.21 H new ATOM 0 HB2 PHE A 13 -5.023 0.570 1.301 1.00 0.24 H new ATOM 0 HB3 PHE A 13 -5.038 1.387 2.851 1.00 0.24 H new ATOM 0 HD1 PHE A 13 -3.830 -1.677 1.133 1.00 0.37 H new ATOM 0 HD2 PHE A 13 -3.381 0.920 4.479 1.00 0.42 H new ATOM 0 HE1 PHE A 13 -1.750 -2.819 1.741 1.00 0.38 H new ATOM 0 HE2 PHE A 13 -1.285 -0.214 5.081 1.00 0.47 H new ATOM 0 HZ PHE A 13 -0.468 -2.097 3.712 1.00 0.32 H new ATOM 209 N SER A 14 -7.991 1.315 3.222 1.00 0.26 N ATOM 210 CA SER A 14 -9.087 2.212 2.911 1.00 0.31 C ATOM 211 C SER A 14 -8.529 3.534 2.399 1.00 0.24 C ATOM 212 O SER A 14 -9.271 4.471 2.113 1.00 0.32 O ATOM 213 CB SER A 14 -9.948 2.450 4.154 1.00 0.48 C ATOM 214 OG SER A 14 -10.503 1.235 4.637 1.00 1.51 O ATOM 0 H SER A 14 -7.634 1.400 4.174 1.00 0.26 H new ATOM 0 HA SER A 14 -9.712 1.760 2.140 1.00 0.31 H new ATOM 0 HB2 SER A 14 -9.344 2.912 4.935 1.00 0.48 H new ATOM 0 HB3 SER A 14 -10.750 3.149 3.916 1.00 0.48 H new ATOM 0 HG SER A 14 -11.046 1.417 5.432 1.00 1.51 H new ATOM 220 N ASP A 15 -7.206 3.593 2.278 1.00 0.20 N ATOM 221 CA ASP A 15 -6.537 4.824 1.882 1.00 0.28 C ATOM 222 C ASP A 15 -5.737 4.614 0.611 1.00 0.23 C ATOM 223 O ASP A 15 -4.717 3.939 0.629 1.00 0.26 O ATOM 224 CB ASP A 15 -5.584 5.297 2.983 1.00 0.44 C ATOM 225 CG ASP A 15 -6.270 5.544 4.307 1.00 1.18 C ATOM 226 OD1 ASP A 15 -6.947 6.582 4.442 1.00 1.50 O ATOM 227 OD2 ASP A 15 -6.111 4.709 5.223 1.00 1.92 O ATOM 0 H ASP A 15 -6.580 2.806 2.448 1.00 0.20 H new ATOM 0 HA ASP A 15 -7.307 5.577 1.711 1.00 0.28 H new ATOM 0 HB2 ASP A 15 -4.802 4.550 3.121 1.00 0.44 H new ATOM 0 HB3 ASP A 15 -5.094 6.215 2.659 1.00 0.44 H new ATOM 232 N PRO A 16 -6.183 5.190 -0.511 1.00 0.28 N ATOM 233 CA PRO A 16 -5.463 5.096 -1.782 1.00 0.33 C ATOM 234 C PRO A 16 -4.085 5.746 -1.701 1.00 0.30 C ATOM 235 O PRO A 16 -3.095 5.188 -2.174 1.00 0.36 O ATOM 236 CB PRO A 16 -6.355 5.856 -2.770 1.00 0.47 C ATOM 237 CG PRO A 16 -7.690 5.944 -2.111 1.00 0.50 C ATOM 238 CD PRO A 16 -7.427 5.965 -0.634 1.00 0.38 C ATOM 0 HA PRO A 16 -5.284 4.061 -2.073 1.00 0.33 H new ATOM 0 HB2 PRO A 16 -5.954 6.848 -2.979 1.00 0.47 H new ATOM 0 HB3 PRO A 16 -6.421 5.332 -3.723 1.00 0.47 H new ATOM 0 HG2 PRO A 16 -8.221 6.843 -2.425 1.00 0.50 H new ATOM 0 HG3 PRO A 16 -8.315 5.094 -2.383 1.00 0.50 H new ATOM 0 HD2 PRO A 16 -7.308 6.982 -0.259 1.00 0.38 H new ATOM 0 HD3 PRO A 16 -8.243 5.511 -0.072 1.00 0.38 H new ATOM 246 N THR A 17 -4.036 6.917 -1.078 1.00 0.30 N ATOM 247 CA THR A 17 -2.807 7.681 -0.946 1.00 0.36 C ATOM 248 C THR A 17 -1.893 7.077 0.120 1.00 0.29 C ATOM 249 O THR A 17 -0.676 7.005 -0.054 1.00 0.29 O ATOM 250 CB THR A 17 -3.120 9.143 -0.575 1.00 0.51 C ATOM 251 OG1 THR A 17 -4.242 9.605 -1.334 1.00 1.12 O ATOM 252 CG2 THR A 17 -1.924 10.039 -0.842 1.00 1.12 C ATOM 0 H THR A 17 -4.849 7.362 -0.651 1.00 0.30 H new ATOM 0 HA THR A 17 -2.295 7.649 -1.908 1.00 0.36 H new ATOM 0 HB THR A 17 -3.353 9.183 0.489 1.00 0.51 H new ATOM 0 HG1 THR A 17 -4.439 10.535 -1.094 1.00 1.12 H new ATOM 0 HG21 THR A 17 -2.171 11.066 -0.572 1.00 1.12 H new ATOM 0 HG22 THR A 17 -1.076 9.701 -0.246 1.00 1.12 H new ATOM 0 HG23 THR A 17 -1.665 9.995 -1.900 1.00 1.12 H new ATOM 260 N SER A 18 -2.479 6.629 1.221 1.00 0.29 N ATOM 261 CA SER A 18 -1.689 6.090 2.314 1.00 0.30 C ATOM 262 C SER A 18 -1.265 4.654 2.036 1.00 0.26 C ATOM 263 O SER A 18 -0.253 4.192 2.558 1.00 0.33 O ATOM 264 CB SER A 18 -2.445 6.209 3.639 1.00 0.40 C ATOM 265 OG SER A 18 -2.685 7.572 3.965 1.00 1.17 O ATOM 0 H SER A 18 -3.487 6.628 1.379 1.00 0.29 H new ATOM 0 HA SER A 18 -0.778 6.683 2.397 1.00 0.30 H new ATOM 0 HB2 SER A 18 -3.393 5.675 3.571 1.00 0.40 H new ATOM 0 HB3 SER A 18 -1.869 5.736 4.435 1.00 0.40 H new ATOM 0 HG SER A 18 -3.171 7.625 4.815 1.00 1.17 H new ATOM 271 N LYS A 19 -2.026 3.954 1.206 1.00 0.22 N ATOM 272 CA LYS A 19 -1.570 2.681 0.665 1.00 0.24 C ATOM 273 C LYS A 19 -0.424 2.930 -0.301 1.00 0.22 C ATOM 274 O LYS A 19 0.429 2.068 -0.508 1.00 0.27 O ATOM 275 CB LYS A 19 -2.712 1.936 -0.054 1.00 0.28 C ATOM 276 CG LYS A 19 -2.286 1.268 -1.360 1.00 0.36 C ATOM 277 CD LYS A 19 -3.476 0.830 -2.189 1.00 0.77 C ATOM 278 CE LYS A 19 -3.079 0.557 -3.634 1.00 0.87 C ATOM 279 NZ LYS A 19 -2.076 -0.536 -3.745 1.00 1.21 N ATOM 0 H LYS A 19 -2.954 4.242 0.895 1.00 0.22 H new ATOM 0 HA LYS A 19 -1.232 2.055 1.490 1.00 0.24 H new ATOM 0 HB2 LYS A 19 -3.117 1.178 0.616 1.00 0.28 H new ATOM 0 HB3 LYS A 19 -3.518 2.640 -0.263 1.00 0.28 H new ATOM 0 HG2 LYS A 19 -1.676 1.961 -1.939 1.00 0.36 H new ATOM 0 HG3 LYS A 19 -1.661 0.403 -1.138 1.00 0.36 H new ATOM 0 HD2 LYS A 19 -3.912 -0.069 -1.754 1.00 0.77 H new ATOM 0 HD3 LYS A 19 -4.244 1.603 -2.161 1.00 0.77 H new ATOM 0 HE2 LYS A 19 -3.967 0.293 -4.209 1.00 0.87 H new ATOM 0 HE3 LYS A 19 -2.672 1.467 -4.075 1.00 0.87 H new ATOM 0 HZ1 LYS A 19 -1.760 -0.618 -4.732 1.00 1.21 H new ATOM 0 HZ2 LYS A 19 -1.260 -0.321 -3.137 1.00 1.21 H new ATOM 0 HZ3 LYS A 19 -2.506 -1.434 -3.443 1.00 1.21 H new ATOM 293 N MET A 20 -0.387 4.138 -0.850 1.00 0.21 N ATOM 294 CA MET A 20 0.545 4.452 -1.917 1.00 0.24 C ATOM 295 C MET A 20 1.922 4.740 -1.341 1.00 0.19 C ATOM 296 O MET A 20 2.912 4.125 -1.743 1.00 0.21 O ATOM 297 CB MET A 20 0.049 5.645 -2.729 1.00 0.33 C ATOM 298 CG MET A 20 0.817 5.832 -4.026 1.00 0.74 C ATOM 299 SD MET A 20 0.725 4.381 -5.097 1.00 1.56 S ATOM 300 CE MET A 20 1.943 4.809 -6.341 1.00 1.69 C ATOM 0 H MET A 20 -0.991 4.912 -0.573 1.00 0.21 H new ATOM 0 HA MET A 20 0.615 3.591 -2.581 1.00 0.24 H new ATOM 0 HB2 MET A 20 -1.009 5.511 -2.954 1.00 0.33 H new ATOM 0 HB3 MET A 20 0.135 6.550 -2.127 1.00 0.33 H new ATOM 0 HG2 MET A 20 0.422 6.698 -4.557 1.00 0.74 H new ATOM 0 HG3 MET A 20 1.861 6.047 -3.799 1.00 0.74 H new ATOM 0 HE1 MET A 20 2.005 4.010 -7.079 1.00 1.69 H new ATOM 0 HE2 MET A 20 1.650 5.736 -6.834 1.00 1.69 H new ATOM 0 HE3 MET A 20 2.916 4.942 -5.867 1.00 1.69 H new ATOM 310 N ARG A 21 1.978 5.663 -0.383 1.00 0.20 N ATOM 311 CA ARG A 21 3.227 5.976 0.300 1.00 0.23 C ATOM 312 C ARG A 21 3.752 4.729 1.004 1.00 0.17 C ATOM 313 O ARG A 21 4.953 4.508 1.094 1.00 0.19 O ATOM 314 CB ARG A 21 3.030 7.121 1.303 1.00 0.37 C ATOM 315 CG ARG A 21 2.129 6.776 2.481 1.00 1.22 C ATOM 316 CD ARG A 21 2.011 7.942 3.451 1.00 1.67 C ATOM 317 NE ARG A 21 1.396 7.548 4.717 1.00 2.44 N ATOM 318 CZ ARG A 21 1.486 8.257 5.843 1.00 3.16 C ATOM 319 NH1 ARG A 21 2.160 9.403 5.857 1.00 3.33 N ATOM 320 NH2 ARG A 21 0.902 7.807 6.948 1.00 4.15 N ATOM 0 H ARG A 21 1.175 6.205 -0.064 1.00 0.20 H new ATOM 0 HA ARG A 21 3.959 6.303 -0.438 1.00 0.23 H new ATOM 0 HB2 ARG A 21 4.005 7.426 1.684 1.00 0.37 H new ATOM 0 HB3 ARG A 21 2.610 7.979 0.779 1.00 0.37 H new ATOM 0 HG2 ARG A 21 1.139 6.503 2.116 1.00 1.22 H new ATOM 0 HG3 ARG A 21 2.527 5.906 3.003 1.00 1.22 H new ATOM 0 HD2 ARG A 21 3.002 8.354 3.643 1.00 1.67 H new ATOM 0 HD3 ARG A 21 1.419 8.735 2.993 1.00 1.67 H new ATOM 0 HE ARG A 21 0.865 6.677 4.741 1.00 2.44 H new ATOM 0 HH11 ARG A 21 2.609 9.741 5.006 1.00 3.33 H new ATOM 0 HH12 ARG A 21 2.228 9.944 6.719 1.00 3.33 H new ATOM 0 HH21 ARG A 21 0.390 6.925 6.931 1.00 4.15 H new ATOM 0 HH22 ARG A 21 0.966 8.343 7.813 1.00 4.15 H new ATOM 334 N HIS A 22 2.822 3.910 1.472 1.00 0.17 N ATOM 335 CA HIS A 22 3.135 2.631 2.096 1.00 0.18 C ATOM 336 C HIS A 22 3.810 1.697 1.090 1.00 0.17 C ATOM 337 O HIS A 22 4.853 1.092 1.370 1.00 0.21 O ATOM 338 CB HIS A 22 1.822 2.024 2.623 1.00 0.25 C ATOM 339 CG HIS A 22 1.871 0.581 3.006 1.00 0.27 C ATOM 340 ND1 HIS A 22 1.900 0.137 4.306 1.00 0.40 N ATOM 341 CD2 HIS A 22 1.824 -0.529 2.228 1.00 0.29 C ATOM 342 CE1 HIS A 22 1.864 -1.196 4.288 1.00 0.43 C ATOM 343 NE2 HIS A 22 1.818 -1.657 3.042 1.00 0.36 N ATOM 0 H HIS A 22 1.824 4.114 1.430 1.00 0.17 H new ATOM 0 HA HIS A 22 3.831 2.772 2.923 1.00 0.18 H new ATOM 0 HB2 HIS A 22 1.503 2.599 3.492 1.00 0.25 H new ATOM 0 HB3 HIS A 22 1.055 2.150 1.859 1.00 0.25 H new ATOM 0 HD1 HIS A 22 1.942 0.724 5.139 1.00 0.40 H new ATOM 0 HD2 HIS A 22 1.796 -0.536 1.148 1.00 0.29 H new ATOM 0 HE1 HIS A 22 1.871 -1.819 5.170 1.00 0.43 H new ATOM 351 N LEU A 23 3.212 1.604 -0.087 1.00 0.20 N ATOM 352 CA LEU A 23 3.660 0.684 -1.119 1.00 0.26 C ATOM 353 C LEU A 23 5.057 1.052 -1.613 1.00 0.29 C ATOM 354 O LEU A 23 5.905 0.181 -1.800 1.00 0.40 O ATOM 355 CB LEU A 23 2.674 0.695 -2.288 1.00 0.33 C ATOM 356 CG LEU A 23 2.833 -0.449 -3.283 1.00 0.47 C ATOM 357 CD1 LEU A 23 1.611 -1.352 -3.248 1.00 1.28 C ATOM 358 CD2 LEU A 23 3.066 0.098 -4.682 1.00 1.47 C ATOM 0 H LEU A 23 2.402 2.164 -0.353 1.00 0.20 H new ATOM 0 HA LEU A 23 3.703 -0.317 -0.690 1.00 0.26 H new ATOM 0 HB2 LEU A 23 1.661 0.669 -1.888 1.00 0.33 H new ATOM 0 HB3 LEU A 23 2.781 1.638 -2.824 1.00 0.33 H new ATOM 0 HG LEU A 23 3.702 -1.043 -3.001 1.00 0.47 H new ATOM 0 HD11 LEU A 23 1.738 -2.164 -3.963 1.00 1.28 H new ATOM 0 HD12 LEU A 23 1.493 -1.766 -2.246 1.00 1.28 H new ATOM 0 HD13 LEU A 23 0.724 -0.774 -3.509 1.00 1.28 H new ATOM 0 HD21 LEU A 23 3.178 -0.730 -5.382 1.00 1.47 H new ATOM 0 HD22 LEU A 23 2.216 0.712 -4.979 1.00 1.47 H new ATOM 0 HD23 LEU A 23 3.972 0.704 -4.689 1.00 1.47 H new ATOM 370 N GLU A 24 5.296 2.344 -1.803 1.00 0.28 N ATOM 371 CA GLU A 24 6.569 2.810 -2.344 1.00 0.39 C ATOM 372 C GLU A 24 7.661 2.859 -1.275 1.00 0.37 C ATOM 373 O GLU A 24 8.800 3.221 -1.562 1.00 0.45 O ATOM 374 CB GLU A 24 6.410 4.195 -2.976 1.00 0.54 C ATOM 375 CG GLU A 24 6.036 5.283 -1.983 1.00 1.05 C ATOM 376 CD GLU A 24 6.112 6.675 -2.580 1.00 1.60 C ATOM 377 OE1 GLU A 24 7.227 7.228 -2.685 1.00 1.84 O ATOM 378 OE2 GLU A 24 5.057 7.222 -2.951 1.00 2.46 O ATOM 0 H GLU A 24 4.629 3.086 -1.592 1.00 0.28 H new ATOM 0 HA GLU A 24 6.873 2.093 -3.107 1.00 0.39 H new ATOM 0 HB2 GLU A 24 7.344 4.469 -3.467 1.00 0.54 H new ATOM 0 HB3 GLU A 24 5.645 4.145 -3.751 1.00 0.54 H new ATOM 0 HG2 GLU A 24 5.025 5.104 -1.618 1.00 1.05 H new ATOM 0 HG3 GLU A 24 6.700 5.226 -1.121 1.00 1.05 H new ATOM 385 N THR A 25 7.320 2.513 -0.045 1.00 0.40 N ATOM 386 CA THR A 25 8.305 2.517 1.021 1.00 0.49 C ATOM 387 C THR A 25 8.886 1.125 1.239 1.00 0.46 C ATOM 388 O THR A 25 10.092 0.982 1.440 1.00 0.67 O ATOM 389 CB THR A 25 7.725 3.057 2.349 1.00 0.70 C ATOM 390 OG1 THR A 25 7.245 4.396 2.162 1.00 1.15 O ATOM 391 CG2 THR A 25 8.777 3.053 3.449 1.00 1.30 C ATOM 0 H THR A 25 6.382 2.230 0.237 1.00 0.40 H new ATOM 0 HA THR A 25 9.102 3.189 0.704 1.00 0.49 H new ATOM 0 HB THR A 25 6.904 2.405 2.648 1.00 0.70 H new ATOM 0 HG1 THR A 25 6.269 4.384 2.070 1.00 1.15 H new ATOM 0 HG21 THR A 25 8.341 3.438 4.371 1.00 1.30 H new ATOM 0 HG22 THR A 25 9.129 2.034 3.612 1.00 1.30 H new ATOM 0 HG23 THR A 25 9.615 3.684 3.153 1.00 1.30 H new ATOM 399 N HIS A 26 8.053 0.090 1.173 1.00 0.43 N ATOM 400 CA HIS A 26 8.543 -1.247 1.486 1.00 0.55 C ATOM 401 C HIS A 26 8.645 -2.130 0.241 1.00 0.73 C ATOM 402 O HIS A 26 8.787 -3.348 0.344 1.00 0.98 O ATOM 403 CB HIS A 26 7.678 -1.906 2.576 1.00 0.96 C ATOM 404 CG HIS A 26 6.471 -2.663 2.097 1.00 0.62 C ATOM 405 ND1 HIS A 26 6.357 -4.032 2.199 1.00 0.70 N ATOM 406 CD2 HIS A 26 5.288 -2.229 1.580 1.00 0.56 C ATOM 407 CE1 HIS A 26 5.140 -4.377 1.768 1.00 0.57 C ATOM 408 NE2 HIS A 26 4.455 -3.331 1.386 1.00 0.59 N ATOM 0 H HIS A 26 7.068 0.146 0.915 1.00 0.43 H new ATOM 0 HA HIS A 26 9.555 -1.140 1.876 1.00 0.55 H new ATOM 0 HB2 HIS A 26 8.307 -2.589 3.146 1.00 0.96 H new ATOM 0 HB3 HIS A 26 7.345 -1.130 3.265 1.00 0.96 H new ATOM 0 HD2 HIS A 26 5.037 -1.203 1.357 1.00 0.56 H new ATOM 0 HE1 HIS A 26 4.769 -5.391 1.739 1.00 0.57 H new ATOM 0 HE2 HIS A 26 3.503 -3.322 1.020 1.00 0.59 H new