USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 162 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 173:sc= 0.272 USER MOD Set 1.2: A 9 CYS SG : rot -73:sc= -0.152! USER MOD Set 1.3: A 22 HIS : no HE2:sc= -1.16 K(o=-0.65,f=-10!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= 0.39 K(o=-0.65,f=-9.6!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -163:sc= 1.01 (180deg=0.835) USER MOD Single : A 17 ASN : amide:sc=-0.00184 K(o=-0.0018,f=-1.1) USER MOD Single : A 18 SER OG : rot 75:sc= 1.21 USER MOD Single : A 21 GLN :FLIP amide:sc= -0.37 F(o=-1.4,f=-0.37) USER MOD ----------------------------------------------------------------- ATOM 59 N TYR A 4 -7.414 0.492 -2.690 1.00 0.65 N ATOM 60 CA TYR A 4 -6.044 0.303 -3.136 1.00 0.52 C ATOM 61 C TYR A 4 -5.335 -0.736 -2.283 1.00 0.49 C ATOM 62 O TYR A 4 -5.059 -0.508 -1.104 1.00 0.78 O ATOM 63 CB TYR A 4 -5.284 1.626 -3.115 1.00 0.71 C ATOM 64 CG TYR A 4 -5.752 2.575 -4.186 1.00 0.99 C ATOM 65 CD1 TYR A 4 -5.358 2.392 -5.499 1.00 1.14 C ATOM 66 CD2 TYR A 4 -6.598 3.637 -3.893 1.00 1.32 C ATOM 67 CE1 TYR A 4 -5.787 3.237 -6.497 1.00 1.50 C ATOM 68 CE2 TYR A 4 -7.032 4.491 -4.887 1.00 1.64 C ATOM 69 CZ TYR A 4 -6.624 4.288 -6.188 1.00 1.70 C ATOM 70 OH TYR A 4 -7.062 5.132 -7.183 1.00 2.08 O ATOM 0 HA TYR A 4 -6.069 -0.062 -4.163 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.405 2.096 -2.139 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.219 1.432 -3.245 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -4.701 1.571 -5.746 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -6.920 3.797 -2.875 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -5.470 3.078 -7.517 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -7.688 5.314 -4.646 1.00 1.64 H new ATOM 0 HH TYR A 4 -7.645 5.818 -6.797 1.00 2.08 H new ATOM 80 N ALA A 5 -5.055 -1.880 -2.881 1.00 0.32 N ATOM 81 CA ALA A 5 -4.420 -2.974 -2.174 1.00 0.28 C ATOM 82 C ALA A 5 -2.933 -3.043 -2.486 1.00 0.24 C ATOM 83 O ALA A 5 -2.509 -2.841 -3.626 1.00 0.35 O ATOM 84 CB ALA A 5 -5.100 -4.290 -2.526 1.00 0.33 C ATOM 0 H ALA A 5 -5.260 -2.075 -3.861 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.527 -2.795 -1.104 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.615 -5.105 -1.989 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.151 -4.244 -2.242 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.021 -4.465 -3.599 1.00 0.33 H new ATOM 90 N CYS A 6 -2.149 -3.313 -1.457 1.00 0.18 N ATOM 91 CA CYS A 6 -0.727 -3.533 -1.611 1.00 0.19 C ATOM 92 C CYS A 6 -0.499 -4.963 -2.079 1.00 0.20 C ATOM 93 O CYS A 6 -0.548 -5.903 -1.285 1.00 0.24 O ATOM 94 CB CYS A 6 0.004 -3.269 -0.291 1.00 0.22 C ATOM 95 SG CYS A 6 1.691 -3.903 -0.248 1.00 0.37 S ATOM 0 H CYS A 6 -2.482 -3.385 -0.495 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.328 -2.842 -2.353 1.00 0.19 H new ATOM 0 HB2 CYS A 6 0.026 -2.195 -0.108 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.564 -3.720 0.523 1.00 0.22 H new ATOM 0 HG CYS A 6 2.277 -3.504 0.842 1.00 0.37 H new ATOM 100 N ASP A 7 -0.275 -5.116 -3.374 1.00 0.36 N ATOM 101 CA ASP A 7 -0.155 -6.431 -3.994 1.00 0.49 C ATOM 102 C ASP A 7 1.027 -7.215 -3.429 1.00 0.48 C ATOM 103 O ASP A 7 2.016 -6.629 -2.984 1.00 0.45 O ATOM 104 CB ASP A 7 -0.007 -6.273 -5.510 1.00 0.69 C ATOM 105 CG ASP A 7 -0.068 -7.592 -6.251 1.00 1.30 C ATOM 106 OD1 ASP A 7 0.996 -8.215 -6.460 1.00 1.65 O ATOM 107 OD2 ASP A 7 -1.181 -8.010 -6.632 1.00 2.05 O ATOM 0 H ASP A 7 -0.171 -4.338 -4.025 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.061 -6.995 -3.770 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -0.796 -5.618 -5.880 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.942 -5.784 -5.728 1.00 0.69 H new ATOM 112 N SER A 8 0.880 -8.542 -3.415 1.00 0.58 N ATOM 113 CA SER A 8 1.932 -9.474 -2.999 1.00 0.64 C ATOM 114 C SER A 8 2.083 -9.530 -1.476 1.00 0.68 C ATOM 115 O SER A 8 2.267 -10.606 -0.905 1.00 1.11 O ATOM 116 CB SER A 8 3.270 -9.128 -3.665 1.00 0.69 C ATOM 117 OG SER A 8 4.244 -10.126 -3.410 1.00 1.41 O ATOM 0 H SER A 8 0.016 -9.006 -3.696 1.00 0.58 H new ATOM 0 HA SER A 8 1.628 -10.466 -3.332 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.127 -9.022 -4.740 1.00 0.69 H new ATOM 0 HB3 SER A 8 3.625 -8.166 -3.295 1.00 0.69 H new ATOM 0 HG SER A 8 5.086 -9.881 -3.847 1.00 1.41 H new ATOM 123 N CYS A 9 2.000 -8.387 -0.814 1.00 0.36 N ATOM 124 CA CYS A 9 2.121 -8.357 0.635 1.00 0.38 C ATOM 125 C CYS A 9 0.737 -8.353 1.297 1.00 0.37 C ATOM 126 O CYS A 9 0.566 -8.888 2.393 1.00 0.49 O ATOM 127 CB CYS A 9 3.018 -7.191 1.083 1.00 0.39 C ATOM 128 SG CYS A 9 2.441 -6.283 2.518 1.00 0.72 S ATOM 0 H CYS A 9 1.851 -7.477 -1.251 1.00 0.36 H new ATOM 0 HA CYS A 9 2.616 -9.268 0.972 1.00 0.38 H new ATOM 0 HB2 CYS A 9 4.013 -7.582 1.297 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.122 -6.494 0.251 1.00 0.39 H new ATOM 0 HG CYS A 9 1.422 -5.548 2.185 1.00 0.72 H new ATOM 133 N GLY A 10 -0.251 -7.771 0.621 1.00 0.32 N ATOM 134 CA GLY A 10 -1.642 -7.998 0.991 1.00 0.34 C ATOM 135 C GLY A 10 -2.255 -6.954 1.910 1.00 0.34 C ATOM 136 O GLY A 10 -3.059 -7.296 2.779 1.00 0.62 O ATOM 0 H GLY A 10 -0.116 -7.147 -0.175 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.238 -8.049 0.080 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -1.716 -8.972 1.476 1.00 0.34 H new ATOM 140 N ASP A 11 -1.920 -5.684 1.724 1.00 0.17 N ATOM 141 CA ASP A 11 -2.547 -4.628 2.521 1.00 0.23 C ATOM 142 C ASP A 11 -3.677 -3.993 1.733 1.00 0.26 C ATOM 143 O ASP A 11 -3.750 -4.152 0.522 1.00 0.47 O ATOM 144 CB ASP A 11 -1.543 -3.552 2.941 1.00 0.33 C ATOM 145 CG ASP A 11 -0.322 -4.132 3.595 1.00 0.78 C ATOM 146 OD1 ASP A 11 -0.361 -4.427 4.801 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.689 -4.294 2.887 1.00 1.24 O ATOM 0 H ASP A 11 -1.232 -5.360 1.044 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.937 -5.088 3.429 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.244 -2.976 2.065 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -2.025 -2.858 3.629 1.00 0.33 H new ATOM 152 N LYS A 12 -4.554 -3.274 2.414 1.00 0.30 N ATOM 153 CA LYS A 12 -5.709 -2.670 1.757 1.00 0.35 C ATOM 154 C LYS A 12 -6.000 -1.282 2.324 1.00 0.28 C ATOM 155 O LYS A 12 -6.479 -1.138 3.450 1.00 0.34 O ATOM 156 CB LYS A 12 -6.952 -3.577 1.872 1.00 0.52 C ATOM 157 CG LYS A 12 -7.189 -4.167 3.263 1.00 0.84 C ATOM 158 CD LYS A 12 -6.310 -5.384 3.525 1.00 1.06 C ATOM 159 CE LYS A 12 -6.795 -6.604 2.762 1.00 1.53 C ATOM 160 NZ LYS A 12 -5.885 -7.771 2.940 1.00 2.22 N ATOM 0 H LYS A 12 -4.492 -3.093 3.416 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.467 -2.560 0.700 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.832 -3.003 1.582 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -6.855 -4.395 1.158 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -6.989 -3.407 4.018 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -8.237 -4.449 3.363 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -5.283 -5.160 3.237 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -6.301 -5.603 4.593 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -7.796 -6.870 3.101 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -6.872 -6.362 1.702 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.075 -8.476 2.199 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -4.897 -7.454 2.871 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -6.047 -8.198 3.874 1.00 2.22 H new ATOM 174 N PHE A 13 -5.667 -0.267 1.545 1.00 0.25 N ATOM 175 CA PHE A 13 -5.911 1.114 1.927 1.00 0.25 C ATOM 176 C PHE A 13 -7.139 1.663 1.209 1.00 0.26 C ATOM 177 O PHE A 13 -7.603 1.099 0.211 1.00 0.41 O ATOM 178 CB PHE A 13 -4.683 1.974 1.615 1.00 0.32 C ATOM 179 CG PHE A 13 -3.475 1.611 2.433 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.123 2.363 3.540 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.695 0.520 2.093 1.00 0.37 C ATOM 182 CE1 PHE A 13 -2.015 2.033 4.294 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.586 0.185 2.843 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.244 0.943 3.944 1.00 0.44 C ATOM 0 H PHE A 13 -5.222 -0.376 0.634 1.00 0.25 H new ATOM 0 HA PHE A 13 -6.099 1.147 3.000 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.439 1.875 0.557 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.929 3.022 1.789 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.722 3.218 3.817 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.957 -0.076 1.231 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.752 2.627 5.157 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.986 -0.670 2.568 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.375 0.684 4.531 1.00 0.44 H new ATOM 194 N LEU A 14 -7.654 2.772 1.717 1.00 0.28 N ATOM 195 CA LEU A 14 -8.850 3.390 1.168 1.00 0.37 C ATOM 196 C LEU A 14 -8.479 4.607 0.329 1.00 0.33 C ATOM 197 O LEU A 14 -9.347 5.306 -0.192 1.00 0.52 O ATOM 198 CB LEU A 14 -9.820 3.795 2.289 1.00 0.57 C ATOM 199 CG LEU A 14 -10.509 2.641 3.029 1.00 1.15 C ATOM 200 CD1 LEU A 14 -11.111 1.659 2.039 1.00 1.91 C ATOM 201 CD2 LEU A 14 -9.546 1.931 3.972 1.00 1.81 C ATOM 0 H LEU A 14 -7.257 3.266 2.516 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.348 2.660 0.530 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.273 4.393 3.018 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.590 4.438 1.862 1.00 0.57 H new ATOM 0 HG LEU A 14 -11.312 3.064 3.633 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -11.596 0.847 2.581 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -11.847 2.172 1.420 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -10.323 1.253 1.405 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -10.066 1.119 4.480 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -8.711 1.525 3.401 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -9.171 2.640 4.710 1.00 1.81 H new ATOM 213 N ASP A 15 -7.185 4.860 0.220 1.00 0.32 N ATOM 214 CA ASP A 15 -6.669 5.937 -0.617 1.00 0.36 C ATOM 215 C ASP A 15 -5.359 5.497 -1.247 1.00 0.23 C ATOM 216 O ASP A 15 -4.761 4.509 -0.817 1.00 0.25 O ATOM 217 CB ASP A 15 -6.467 7.232 0.184 1.00 0.58 C ATOM 218 CG ASP A 15 -5.490 7.080 1.333 1.00 1.13 C ATOM 219 OD1 ASP A 15 -5.941 6.817 2.470 1.00 1.54 O ATOM 220 OD2 ASP A 15 -4.274 7.249 1.115 1.00 2.03 O ATOM 0 H ASP A 15 -6.463 4.328 0.706 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.402 6.149 -1.396 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.110 8.014 -0.486 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -7.429 7.563 0.575 1.00 0.58 H new ATOM 225 N ALA A 16 -4.912 6.227 -2.258 1.00 0.25 N ATOM 226 CA ALA A 16 -3.753 5.814 -3.032 1.00 0.28 C ATOM 227 C ALA A 16 -2.510 6.410 -2.420 1.00 0.21 C ATOM 228 O ALA A 16 -1.428 5.840 -2.475 1.00 0.23 O ATOM 229 CB ALA A 16 -3.899 6.242 -4.484 1.00 0.45 C ATOM 0 H ALA A 16 -5.333 7.105 -2.560 1.00 0.25 H new ATOM 0 HA ALA A 16 -3.675 4.727 -3.013 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.022 5.924 -5.047 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -4.790 5.782 -4.911 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -3.990 7.327 -4.536 1.00 0.45 H new ATOM 235 N ASN A 17 -2.705 7.556 -1.810 1.00 0.22 N ATOM 236 CA ASN A 17 -1.640 8.306 -1.185 1.00 0.28 C ATOM 237 C ASN A 17 -0.889 7.455 -0.165 1.00 0.24 C ATOM 238 O ASN A 17 0.339 7.356 -0.199 1.00 0.28 O ATOM 239 CB ASN A 17 -2.255 9.524 -0.512 1.00 0.39 C ATOM 240 CG ASN A 17 -1.225 10.567 -0.126 1.00 0.59 C ATOM 241 OD1 ASN A 17 -0.181 10.694 -0.763 1.00 1.06 O ATOM 242 ND2 ASN A 17 -1.514 11.323 0.922 1.00 1.45 N ATOM 0 H ASN A 17 -3.620 8.000 -1.733 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.917 8.614 -1.940 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.986 9.974 -1.184 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.795 9.206 0.380 1.00 0.39 H new ATOM 0 HD21 ASN A 17 -0.859 12.043 1.228 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -2.391 11.186 1.424 1.00 1.45 H new ATOM 249 N SER A 18 -1.637 6.819 0.723 1.00 0.20 N ATOM 250 CA SER A 18 -1.050 5.995 1.767 1.00 0.20 C ATOM 251 C SER A 18 -0.660 4.629 1.216 1.00 0.17 C ATOM 252 O SER A 18 0.209 3.962 1.762 1.00 0.24 O ATOM 253 CB SER A 18 -2.039 5.837 2.925 1.00 0.26 C ATOM 254 OG SER A 18 -2.626 7.085 3.259 1.00 1.05 O ATOM 0 H SER A 18 -2.656 6.858 0.741 1.00 0.20 H new ATOM 0 HA SER A 18 -0.149 6.486 2.134 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.818 5.126 2.650 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.525 5.427 3.795 1.00 0.26 H new ATOM 0 HG SER A 18 -3.292 7.325 2.581 1.00 1.05 H new ATOM 260 N LEU A 19 -1.294 4.233 0.120 1.00 0.15 N ATOM 261 CA LEU A 19 -1.036 2.937 -0.496 1.00 0.16 C ATOM 262 C LEU A 19 0.260 2.975 -1.295 1.00 0.13 C ATOM 263 O LEU A 19 1.169 2.193 -1.047 1.00 0.13 O ATOM 264 CB LEU A 19 -2.220 2.545 -1.388 1.00 0.25 C ATOM 265 CG LEU A 19 -2.147 1.178 -2.084 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.440 1.271 -3.425 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.476 0.137 -1.198 1.00 0.87 C ATOM 0 H LEU A 19 -1.995 4.794 -0.364 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.924 2.185 0.285 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.124 2.567 -0.780 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.333 3.310 -2.156 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.173 0.858 -2.266 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.407 0.285 -3.888 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.981 1.959 -4.075 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.424 1.636 -3.276 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.441 -0.818 -1.722 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.462 0.459 -0.963 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.044 0.024 -0.275 1.00 0.87 H new ATOM 279 N ALA A 20 0.328 3.875 -2.260 1.00 0.17 N ATOM 280 CA ALA A 20 1.524 4.041 -3.086 1.00 0.20 C ATOM 281 C ALA A 20 2.761 4.334 -2.241 1.00 0.17 C ATOM 282 O ALA A 20 3.842 3.817 -2.521 1.00 0.20 O ATOM 283 CB ALA A 20 1.310 5.147 -4.110 1.00 0.26 C ATOM 0 H ALA A 20 -0.435 4.510 -2.497 1.00 0.17 H new ATOM 0 HA ALA A 20 1.697 3.099 -3.607 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.208 5.259 -4.717 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.467 4.890 -4.752 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.101 6.084 -3.595 1.00 0.26 H new ATOM 289 N GLN A 21 2.612 5.149 -1.201 1.00 0.16 N ATOM 290 CA GLN A 21 3.737 5.424 -0.308 1.00 0.18 C ATOM 291 C GLN A 21 4.029 4.193 0.544 1.00 0.13 C ATOM 292 O GLN A 21 5.127 4.031 1.074 1.00 0.15 O ATOM 293 CB GLN A 21 3.449 6.612 0.609 1.00 0.25 C ATOM 294 CG GLN A 21 2.646 6.231 1.837 1.00 0.27 C ATOM 295 CD GLN A 21 2.493 7.376 2.813 1.00 0.60 C ATOM 296 OE1 GLN A 21 1.448 8.167 2.628 1.00 1.29 O flip ATOM 297 NE2 GLN A 21 3.314 7.554 3.716 1.00 1.31 N flip ATOM 0 H GLN A 21 1.742 5.623 -0.957 1.00 0.16 H new ATOM 0 HA GLN A 21 4.601 5.669 -0.926 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.392 7.059 0.923 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.906 7.373 0.049 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.659 5.888 1.528 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.132 5.394 2.338 1.00 0.27 H new ATOM 0 HE21 GLN A 21 4.104 6.917 3.820 1.00 1.31 H new ATOM 0 HE22 GLN A 21 3.203 8.338 4.359 1.00 1.31 H new ATOM 306 N HIS A 22 3.028 3.337 0.679 1.00 0.10 N ATOM 307 CA HIS A 22 3.175 2.094 1.411 1.00 0.10 C ATOM 308 C HIS A 22 3.987 1.108 0.589 1.00 0.10 C ATOM 309 O HIS A 22 4.857 0.425 1.104 1.00 0.12 O ATOM 310 CB HIS A 22 1.806 1.508 1.763 1.00 0.12 C ATOM 311 CG HIS A 22 1.878 0.126 2.313 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.150 -0.160 3.628 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.747 -1.066 1.685 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.185 -1.487 3.756 1.00 0.21 C ATOM 315 NE2 HIS A 22 1.948 -2.081 2.603 1.00 0.21 N ATOM 0 H HIS A 22 2.098 3.485 0.286 1.00 0.10 H new ATOM 0 HA HIS A 22 3.702 2.294 2.344 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.318 2.156 2.491 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.180 1.504 0.870 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.299 0.520 4.373 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.522 -1.202 0.638 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.382 -2.007 4.682 1.00 0.21 H new ATOM 323 N VAL A 23 3.717 1.037 -0.697 1.00 0.13 N ATOM 324 CA VAL A 23 4.530 0.206 -1.564 1.00 0.18 C ATOM 325 C VAL A 23 5.935 0.798 -1.661 1.00 0.19 C ATOM 326 O VAL A 23 6.887 0.108 -2.016 1.00 0.23 O ATOM 327 CB VAL A 23 3.927 0.011 -2.972 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.521 -1.435 -3.184 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.733 0.909 -3.208 1.00 0.21 C ATOM 0 H VAL A 23 2.956 1.534 -1.160 1.00 0.13 H new ATOM 0 HA VAL A 23 4.567 -0.786 -1.115 1.00 0.18 H new ATOM 0 HB VAL A 23 4.702 0.282 -3.689 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.098 -1.552 -4.182 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.396 -2.077 -3.083 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.776 -1.717 -2.439 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.342 0.738 -4.211 1.00 0.21 H new ATOM 0 HG22 VAL A 23 1.959 0.686 -2.473 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.037 1.951 -3.110 1.00 0.21 H new ATOM 339 N ARG A 24 6.056 2.081 -1.313 1.00 0.18 N ATOM 340 CA ARG A 24 7.361 2.716 -1.175 1.00 0.21 C ATOM 341 C ARG A 24 8.081 2.189 0.046 1.00 0.18 C ATOM 342 O ARG A 24 9.293 1.994 0.011 1.00 0.22 O ATOM 343 CB ARG A 24 7.249 4.227 -1.052 1.00 0.26 C ATOM 344 CG ARG A 24 6.725 4.902 -2.308 1.00 0.33 C ATOM 345 CD ARG A 24 7.654 4.634 -3.477 1.00 0.85 C ATOM 346 NE ARG A 24 7.158 5.181 -4.735 1.00 1.65 N ATOM 347 CZ ARG A 24 7.796 5.043 -5.897 1.00 2.54 C ATOM 348 NH1 ARG A 24 8.963 4.412 -5.945 1.00 2.86 N ATOM 349 NH2 ARG A 24 7.269 5.534 -7.010 1.00 3.52 N ATOM 0 H ARG A 24 5.265 2.697 -1.123 1.00 0.18 H new ATOM 0 HA ARG A 24 7.922 2.477 -2.079 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.589 4.467 -0.218 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.230 4.637 -0.811 1.00 0.26 H new ATOM 0 HG2 ARG A 24 5.725 4.533 -2.537 1.00 0.33 H new ATOM 0 HG3 ARG A 24 6.638 5.976 -2.143 1.00 0.33 H new ATOM 0 HD2 ARG A 24 8.633 5.062 -3.262 1.00 0.85 H new ATOM 0 HD3 ARG A 24 7.793 3.558 -3.584 1.00 0.85 H new ATOM 0 HE ARG A 24 6.277 5.696 -4.725 1.00 1.65 H new ATOM 0 HH11 ARG A 24 9.373 4.032 -5.092 1.00 2.86 H new ATOM 0 HH12 ARG A 24 9.450 4.307 -6.835 1.00 2.86 H new ATOM 0 HH21 ARG A 24 6.372 6.019 -6.979 1.00 3.52 H new ATOM 0 HH22 ARG A 24 7.760 5.426 -7.897 1.00 3.52 H new ATOM 363 N ILE A 25 7.355 1.973 1.145 1.00 0.16 N ATOM 364 CA ILE A 25 7.999 1.387 2.311 1.00 0.21 C ATOM 365 C ILE A 25 8.497 -0.027 1.980 1.00 0.25 C ATOM 366 O ILE A 25 9.358 -0.574 2.669 1.00 0.35 O ATOM 367 CB ILE A 25 7.112 1.346 3.585 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.150 0.153 3.567 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.348 2.653 3.743 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.417 -0.066 4.871 1.00 0.32 C ATOM 0 H ILE A 25 6.363 2.186 1.248 1.00 0.16 H new ATOM 0 HA ILE A 25 8.834 2.047 2.549 1.00 0.21 H new ATOM 0 HB ILE A 25 7.771 1.220 4.444 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.419 0.301 2.772 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.711 -0.749 3.321 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.731 2.608 4.641 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.054 3.479 3.829 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.711 2.810 2.873 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.756 -0.928 4.777 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.138 -0.247 5.668 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.827 0.819 5.110 1.00 0.32 H new ATOM 382 N HIS A 26 7.955 -0.599 0.903 1.00 0.25 N ATOM 383 CA HIS A 26 8.356 -1.922 0.440 1.00 0.34 C ATOM 384 C HIS A 26 9.533 -1.837 -0.527 1.00 0.49 C ATOM 385 O HIS A 26 10.286 -2.797 -0.679 1.00 0.65 O ATOM 386 CB HIS A 26 7.185 -2.643 -0.237 1.00 0.34 C ATOM 387 CG HIS A 26 6.138 -3.115 0.721 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.348 -4.126 1.631 1.00 0.32 N ATOM 389 CD2 HIS A 26 4.863 -2.684 0.924 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.229 -4.275 2.347 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.303 -3.428 1.972 1.00 0.40 N ATOM 0 H HIS A 26 7.232 -0.160 0.334 1.00 0.25 H new ATOM 0 HA HIS A 26 8.665 -2.492 1.316 1.00 0.34 H new ATOM 0 HB2 HIS A 26 6.726 -1.971 -0.962 1.00 0.34 H new ATOM 0 HB3 HIS A 26 7.569 -3.498 -0.793 1.00 0.34 H new ATOM 0 HD2 HIS A 26 4.366 -1.901 0.371 1.00 0.35 H new ATOM 0 HE1 HIS A 26 5.104 -5.002 3.136 1.00 0.36 H new ATOM 0 HE2 HIS A 26 3.366 -3.330 2.363 1.00 0.40 H new