USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 204 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 15 CYS SG : rot 110:sc= -0.862 USER MOD Set 1.2: A 18 CYS SG : rot -46:sc= 0.097 USER MOD Set 1.3: A 22 TYR OH : rot 60:sc= -0.267 USER MOD Set 1.4: A 31 HIS : no HD1:sc= -1.13 K(o=-2.6,f=-5.7) USER MOD Set 1.5: A 35 HIS : no HD1:sc= -0.456 X(o=-2.6,f=-2.6) USER MOD Single : A 11 LYS NZ :NH3+ -126:sc= -0.0534 (180deg=-1.04) USER MOD Single : A 13 TYR OH : rot 150:sc=-0.000133 USER MOD Single : A 14 LYS NZ :NH3+ -114:sc= -0.226 (180deg=-1.81!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -158:sc= -0.427 (180deg=-1.01) USER MOD Single : A 23 ASN : amide:sc= -0.81 X(o=-0.81,f=-0.91) USER MOD Single : A 24 SER OG : rot 56:sc= 1.28 USER MOD Single : A 25 LYS NZ :NH3+ 158:sc= -0.0486 (180deg=-0.349) USER MOD Single : A 27 ASN : amide:sc= -0.0692 K(o=-0.069,f=-1.5!) USER MOD Single : A 30 MET CE :methyl -173:sc= -13.2! (180deg=-14.2!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -7.015 -7.703 -1.873 1.00 0.00 N ATOM 103 CA LYS A 11 -6.846 -6.392 -1.258 1.00 0.00 C ATOM 104 C LYS A 11 -7.119 -5.279 -2.265 1.00 0.00 C ATOM 105 O LYS A 11 -6.520 -5.221 -3.339 1.00 0.00 O ATOM 106 CB LYS A 11 -5.431 -6.248 -0.694 1.00 0.00 C ATOM 107 CG LYS A 11 -4.343 -6.343 -1.750 1.00 0.00 C ATOM 108 CD LYS A 11 -2.963 -6.442 -1.122 1.00 0.00 C ATOM 109 CE LYS A 11 -2.581 -7.887 -0.841 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.351 -8.654 -2.096 1.00 0.00 N ATOM 0 HA LYS A 11 -7.565 -6.306 -0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.348 -5.288 -0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.267 -7.022 0.055 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.521 -7.215 -2.379 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.387 -5.468 -2.398 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.226 -5.993 -1.788 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.943 -5.872 -0.193 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.679 -7.912 -0.230 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.371 -8.366 -0.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.943 -9.509 -2.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.600 -8.063 -2.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.349 -8.927 -2.157 1.00 0.00 H new ATOM 124 N PRO A 12 -8.043 -4.374 -1.912 1.00 0.00 N ATOM 125 CA PRO A 12 -8.414 -3.245 -2.771 1.00 0.00 C ATOM 126 C PRO A 12 -7.300 -2.210 -2.881 1.00 0.00 C ATOM 127 O PRO A 12 -7.288 -1.392 -3.802 1.00 0.00 O ATOM 128 CB PRO A 12 -9.632 -2.646 -2.063 1.00 0.00 C ATOM 129 CG PRO A 12 -9.470 -3.037 -0.634 1.00 0.00 C ATOM 130 CD PRO A 12 -8.796 -4.381 -0.647 1.00 0.00 C ATOM 0 HA PRO A 12 -8.611 -3.560 -3.796 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.662 -1.562 -2.176 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.562 -3.036 -2.477 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.870 -2.304 -0.095 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.436 -3.090 -0.132 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.137 -4.508 0.212 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.521 -5.194 -0.616 1.00 0.00 H new ATOM 138 N TYR A 13 -6.366 -2.250 -1.938 1.00 0.00 N ATOM 139 CA TYR A 13 -5.248 -1.314 -1.929 1.00 0.00 C ATOM 140 C TYR A 13 -3.942 -2.028 -1.592 1.00 0.00 C ATOM 141 O TYR A 13 -3.838 -2.709 -0.572 1.00 0.00 O ATOM 142 CB TYR A 13 -5.504 -0.192 -0.921 1.00 0.00 C ATOM 143 CG TYR A 13 -6.713 0.653 -1.249 1.00 0.00 C ATOM 144 CD1 TYR A 13 -6.811 1.318 -2.466 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.758 0.787 -0.344 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.914 2.092 -2.770 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.866 1.558 -0.640 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.939 2.209 -1.854 1.00 0.00 C ATOM 149 OH TYR A 13 -10.040 2.978 -2.153 1.00 0.00 O ATOM 0 H TYR A 13 -6.361 -2.921 -1.170 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.159 -0.884 -2.927 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.634 -0.628 0.070 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.624 0.450 -0.874 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.011 1.228 -3.186 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.704 0.280 0.608 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.974 2.603 -3.720 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.670 1.650 0.075 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.827 2.613 -1.698 1.00 0.00 H new ATOM 159 N LYS A 14 -2.947 -1.866 -2.458 1.00 0.00 N ATOM 160 CA LYS A 14 -1.646 -2.492 -2.254 1.00 0.00 C ATOM 161 C LYS A 14 -0.540 -1.442 -2.200 1.00 0.00 C ATOM 162 O LYS A 14 -0.382 -0.644 -3.124 1.00 0.00 O ATOM 163 CB LYS A 14 -1.358 -3.493 -3.375 1.00 0.00 C ATOM 164 CG LYS A 14 -0.185 -4.413 -3.082 1.00 0.00 C ATOM 165 CD LYS A 14 0.254 -5.169 -4.325 1.00 0.00 C ATOM 166 CE LYS A 14 -0.687 -6.323 -4.636 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.885 -5.872 -5.397 1.00 0.00 N ATOM 0 H LYS A 14 -3.017 -1.306 -3.308 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.670 -3.020 -1.301 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.248 -4.097 -3.549 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.159 -2.946 -4.297 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.650 -3.828 -2.697 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.463 -5.122 -2.303 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.288 -4.487 -5.174 1.00 0.00 H new ATOM 0 HD3 LYS A 14 1.265 -5.551 -4.182 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.155 -7.080 -5.212 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.004 -6.794 -3.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.735 -5.995 -4.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.779 -4.868 -5.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.978 -6.438 -6.265 1.00 0.00 H new ATOM 181 N CYS A 15 0.223 -1.450 -1.112 1.00 0.00 N ATOM 182 CA CYS A 15 1.315 -0.500 -0.937 1.00 0.00 C ATOM 183 C CYS A 15 2.521 -0.896 -1.784 1.00 0.00 C ATOM 184 O CYS A 15 3.254 -1.824 -1.443 1.00 0.00 O ATOM 185 CB CYS A 15 1.718 -0.420 0.537 1.00 0.00 C ATOM 186 SG CYS A 15 2.810 0.983 0.933 1.00 0.00 S ATOM 0 H CYS A 15 0.105 -2.104 -0.338 1.00 0.00 H new ATOM 0 HA CYS A 15 0.968 0.479 -1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.817 -0.348 1.146 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.219 -1.347 0.817 1.00 0.00 H new ATOM 0 HG CYS A 15 2.157 1.854 1.644 1.00 0.00 H new ATOM 191 N GLU A 16 2.720 -0.185 -2.890 1.00 0.00 N ATOM 192 CA GLU A 16 3.837 -0.463 -3.786 1.00 0.00 C ATOM 193 C GLU A 16 5.170 -0.205 -3.089 1.00 0.00 C ATOM 194 O GLU A 16 6.147 -0.920 -3.309 1.00 0.00 O ATOM 195 CB GLU A 16 3.733 0.396 -5.047 1.00 0.00 C ATOM 196 CG GLU A 16 4.595 -0.102 -6.195 1.00 0.00 C ATOM 197 CD GLU A 16 4.477 -1.599 -6.407 1.00 0.00 C ATOM 198 OE1 GLU A 16 3.345 -2.082 -6.615 1.00 0.00 O ATOM 199 OE2 GLU A 16 5.519 -2.287 -6.364 1.00 0.00 O ATOM 0 H GLU A 16 2.123 0.587 -3.187 1.00 0.00 H new ATOM 0 HA GLU A 16 3.792 -1.515 -4.067 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.693 0.426 -5.371 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.021 1.419 -4.805 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.308 0.415 -7.111 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.637 0.152 -5.999 1.00 0.00 H new ATOM 206 N LYS A 17 5.202 0.823 -2.248 1.00 0.00 N ATOM 207 CA LYS A 17 6.413 1.178 -1.518 1.00 0.00 C ATOM 208 C LYS A 17 7.094 -0.067 -0.958 1.00 0.00 C ATOM 209 O LYS A 17 8.253 -0.345 -1.267 1.00 0.00 O ATOM 210 CB LYS A 17 6.082 2.146 -0.380 1.00 0.00 C ATOM 211 CG LYS A 17 5.800 3.563 -0.850 1.00 0.00 C ATOM 212 CD LYS A 17 7.078 4.287 -1.237 1.00 0.00 C ATOM 213 CE LYS A 17 7.832 4.780 -0.011 1.00 0.00 C ATOM 214 NZ LYS A 17 9.263 5.060 -0.314 1.00 0.00 N ATOM 0 H LYS A 17 4.402 1.426 -2.055 1.00 0.00 H new ATOM 0 HA LYS A 17 7.097 1.665 -2.213 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.214 1.772 0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.914 2.164 0.324 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.123 3.536 -1.704 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.293 4.116 -0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.717 3.618 -1.813 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.838 5.132 -1.882 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.357 5.685 0.367 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.768 4.032 0.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.741 5.394 0.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.723 4.190 -0.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.325 5.792 -1.050 1.00 0.00 H new ATOM 228 N CYS A 18 6.367 -0.814 -0.133 1.00 0.00 N ATOM 229 CA CYS A 18 6.901 -2.029 0.469 1.00 0.00 C ATOM 230 C CYS A 18 6.202 -3.265 -0.090 1.00 0.00 C ATOM 231 O CYS A 18 6.851 -4.226 -0.502 1.00 0.00 O ATOM 232 CB CYS A 18 6.739 -1.983 1.990 1.00 0.00 C ATOM 233 SG CYS A 18 5.032 -1.679 2.547 1.00 0.00 S ATOM 0 H CYS A 18 5.406 -0.599 0.133 1.00 0.00 H new ATOM 0 HA CYS A 18 7.961 -2.090 0.224 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.084 -2.928 2.410 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.385 -1.201 2.390 1.00 0.00 H new ATOM 0 HG CYS A 18 4.521 -0.699 1.863 1.00 0.00 H new ATOM 238 N GLY A 19 4.873 -3.233 -0.101 1.00 0.00 N ATOM 239 CA GLY A 19 4.108 -4.355 -0.612 1.00 0.00 C ATOM 240 C GLY A 19 3.157 -4.927 0.421 1.00 0.00 C ATOM 241 O GLY A 19 2.937 -6.138 0.471 1.00 0.00 O ATOM 0 H GLY A 19 4.312 -2.450 0.235 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.541 -4.036 -1.486 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.792 -5.136 -0.944 1.00 0.00 H new ATOM 245 N LYS A 20 2.593 -4.056 1.251 1.00 0.00 N ATOM 246 CA LYS A 20 1.661 -4.479 2.289 1.00 0.00 C ATOM 247 C LYS A 20 0.218 -4.255 1.849 1.00 0.00 C ATOM 248 O LYS A 20 -0.084 -3.294 1.143 1.00 0.00 O ATOM 249 CB LYS A 20 1.934 -3.719 3.589 1.00 0.00 C ATOM 250 CG LYS A 20 1.067 -4.171 4.751 1.00 0.00 C ATOM 251 CD LYS A 20 1.723 -5.297 5.531 1.00 0.00 C ATOM 252 CE LYS A 20 2.596 -4.761 6.656 1.00 0.00 C ATOM 253 NZ LYS A 20 3.907 -4.267 6.153 1.00 0.00 N ATOM 0 H LYS A 20 2.766 -3.051 1.225 1.00 0.00 H new ATOM 0 HA LYS A 20 1.808 -5.545 2.462 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.983 -3.843 3.859 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.773 -2.655 3.419 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.880 -3.328 5.416 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.099 -4.503 4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.955 -5.950 5.945 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.328 -5.904 4.857 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.074 -3.951 7.166 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.762 -5.547 7.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.598 -4.262 6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.245 -4.892 5.393 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.795 -3.301 5.783 1.00 0.00 H new ATOM 267 N GLY A 21 -0.671 -5.149 2.272 1.00 0.00 N ATOM 268 CA GLY A 21 -2.072 -5.029 1.913 1.00 0.00 C ATOM 269 C GLY A 21 -2.881 -4.304 2.969 1.00 0.00 C ATOM 270 O GLY A 21 -2.511 -4.288 4.143 1.00 0.00 O ATOM 0 H GLY A 21 -0.446 -5.954 2.857 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.157 -4.496 0.966 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.491 -6.023 1.758 1.00 0.00 H new ATOM 274 N TYR A 22 -3.989 -3.700 2.552 1.00 0.00 N ATOM 275 CA TYR A 22 -4.851 -2.965 3.471 1.00 0.00 C ATOM 276 C TYR A 22 -6.292 -2.951 2.971 1.00 0.00 C ATOM 277 O TYR A 22 -6.551 -2.688 1.798 1.00 0.00 O ATOM 278 CB TYR A 22 -4.345 -1.532 3.642 1.00 0.00 C ATOM 279 CG TYR A 22 -3.055 -1.435 4.425 1.00 0.00 C ATOM 280 CD1 TYR A 22 -3.062 -1.428 5.815 1.00 0.00 C ATOM 281 CD2 TYR A 22 -1.829 -1.349 3.776 1.00 0.00 C ATOM 282 CE1 TYR A 22 -1.886 -1.339 6.535 1.00 0.00 C ATOM 283 CE2 TYR A 22 -0.649 -1.261 4.488 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.682 -1.256 5.867 1.00 0.00 C ATOM 285 OH TYR A 22 0.492 -1.167 6.579 1.00 0.00 O ATOM 0 H TYR A 22 -4.311 -3.705 1.584 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.825 -3.470 4.437 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.197 -1.088 2.658 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.111 -0.943 4.146 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.003 -1.493 6.341 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.799 -1.351 2.696 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.909 -1.334 7.615 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.295 -1.196 3.968 1.00 0.00 H new ATOM 0 HH TYR A 22 0.590 -1.958 7.149 1.00 0.00 H new ATOM 295 N ASN A 23 -7.227 -3.236 3.872 1.00 0.00 N ATOM 296 CA ASN A 23 -8.643 -3.256 3.525 1.00 0.00 C ATOM 297 C ASN A 23 -9.319 -1.947 3.922 1.00 0.00 C ATOM 298 O ASN A 23 -10.450 -1.944 4.410 1.00 0.00 O ATOM 299 CB ASN A 23 -9.341 -4.432 4.210 1.00 0.00 C ATOM 300 CG ASN A 23 -10.815 -4.511 3.864 1.00 0.00 C ATOM 301 OD1 ASN A 23 -11.198 -4.397 2.699 1.00 0.00 O ATOM 302 ND2 ASN A 23 -11.651 -4.708 4.877 1.00 0.00 N ATOM 0 H ASN A 23 -7.029 -3.456 4.848 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.725 -3.373 2.444 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -8.852 -5.361 3.918 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.229 -4.338 5.290 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.655 -4.771 4.705 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.290 -4.797 5.827 1.00 0.00 H new ATOM 309 N SER A 24 -8.619 -0.837 3.710 1.00 0.00 N ATOM 310 CA SER A 24 -9.151 0.478 4.049 1.00 0.00 C ATOM 311 C SER A 24 -8.239 1.583 3.525 1.00 0.00 C ATOM 312 O SER A 24 -7.043 1.609 3.816 1.00 0.00 O ATOM 313 CB SER A 24 -9.313 0.611 5.564 1.00 0.00 C ATOM 314 OG SER A 24 -10.571 0.115 5.988 1.00 0.00 O ATOM 0 H SER A 24 -7.683 -0.822 3.305 1.00 0.00 H new ATOM 0 HA SER A 24 -10.128 0.581 3.576 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.515 0.065 6.067 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.215 1.657 5.853 1.00 0.00 H new ATOM 0 HG SER A 24 -10.676 -0.811 5.686 1.00 0.00 H new ATOM 320 N LYS A 25 -8.813 2.497 2.749 1.00 0.00 N ATOM 321 CA LYS A 25 -8.056 3.607 2.184 1.00 0.00 C ATOM 322 C LYS A 25 -7.495 4.500 3.286 1.00 0.00 C ATOM 323 O LYS A 25 -6.348 4.943 3.216 1.00 0.00 O ATOM 324 CB LYS A 25 -8.941 4.431 1.247 1.00 0.00 C ATOM 325 CG LYS A 25 -10.182 4.993 1.920 1.00 0.00 C ATOM 326 CD LYS A 25 -10.870 6.028 1.045 1.00 0.00 C ATOM 327 CE LYS A 25 -11.758 5.372 -0.001 1.00 0.00 C ATOM 328 NZ LYS A 25 -12.935 4.698 0.614 1.00 0.00 N ATOM 0 H LYS A 25 -9.801 2.490 2.497 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.223 3.193 1.616 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.355 5.254 0.838 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.245 3.808 0.406 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -10.876 4.182 2.141 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.907 5.445 2.873 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -11.469 6.692 1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.120 6.645 0.551 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.101 6.125 -0.710 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.176 4.643 -0.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.686 4.594 -0.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.655 3.759 0.961 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.287 5.270 1.408 1.00 0.00 H new ATOM 342 N PHE A 26 -8.309 4.759 4.303 1.00 0.00 N ATOM 343 CA PHE A 26 -7.894 5.599 5.421 1.00 0.00 C ATOM 344 C PHE A 26 -6.650 5.029 6.096 1.00 0.00 C ATOM 345 O PHE A 26 -5.699 5.754 6.384 1.00 0.00 O ATOM 346 CB PHE A 26 -9.028 5.727 6.439 1.00 0.00 C ATOM 347 CG PHE A 26 -8.656 6.530 7.653 1.00 0.00 C ATOM 348 CD1 PHE A 26 -8.424 7.893 7.553 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.540 5.923 8.893 1.00 0.00 C ATOM 350 CE1 PHE A 26 -8.081 8.634 8.668 1.00 0.00 C ATOM 351 CE2 PHE A 26 -8.197 6.660 10.011 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.969 8.017 9.899 1.00 0.00 C ATOM 0 H PHE A 26 -9.261 4.399 4.377 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.653 6.588 5.031 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.888 6.191 5.956 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -9.338 4.730 6.753 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -8.512 8.381 6.594 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -8.720 4.862 8.987 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -7.901 9.695 8.577 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -8.107 6.175 10.972 1.00 0.00 H new ATOM 0 HZ PHE A 26 -7.704 8.595 10.772 1.00 0.00 H new ATOM 362 N ASN A 27 -6.666 3.724 6.347 1.00 0.00 N ATOM 363 CA ASN A 27 -5.541 3.055 6.990 1.00 0.00 C ATOM 364 C ASN A 27 -4.275 3.191 6.150 1.00 0.00 C ATOM 365 O ASN A 27 -3.270 3.738 6.606 1.00 0.00 O ATOM 366 CB ASN A 27 -5.861 1.576 7.216 1.00 0.00 C ATOM 367 CG ASN A 27 -6.829 1.362 8.363 1.00 0.00 C ATOM 368 OD1 ASN A 27 -7.088 2.273 9.150 1.00 0.00 O ATOM 369 ND2 ASN A 27 -7.370 0.153 8.462 1.00 0.00 N ATOM 0 H ASN A 27 -7.446 3.109 6.115 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.369 3.533 7.954 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.284 1.155 6.304 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -4.937 1.034 7.418 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.029 -0.051 9.213 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.126 -0.572 7.787 1.00 0.00 H new ATOM 376 N LEU A 28 -4.331 2.691 4.921 1.00 0.00 N ATOM 377 CA LEU A 28 -3.190 2.757 4.015 1.00 0.00 C ATOM 378 C LEU A 28 -2.516 4.124 4.086 1.00 0.00 C ATOM 379 O LEU A 28 -1.289 4.223 4.081 1.00 0.00 O ATOM 380 CB LEU A 28 -3.635 2.469 2.580 1.00 0.00 C ATOM 381 CG LEU A 28 -2.517 2.331 1.545 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.790 1.006 1.719 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.077 2.453 0.136 1.00 0.00 C ATOM 0 H LEU A 28 -5.155 2.235 4.529 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.469 2.000 4.324 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.219 1.548 2.580 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.302 3.269 2.260 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.801 3.138 1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.998 0.925 0.974 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.356 0.958 2.718 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.495 0.185 1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.268 2.352 -0.587 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.814 1.667 -0.032 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.552 3.427 0.016 1.00 0.00 H new ATOM 395 N ASP A 29 -3.327 5.174 4.154 1.00 0.00 N ATOM 396 CA ASP A 29 -2.809 6.535 4.230 1.00 0.00 C ATOM 397 C ASP A 29 -1.791 6.668 5.358 1.00 0.00 C ATOM 398 O ASP A 29 -0.637 7.025 5.127 1.00 0.00 O ATOM 399 CB ASP A 29 -3.954 7.528 4.440 1.00 0.00 C ATOM 400 CG ASP A 29 -5.040 7.389 3.391 1.00 0.00 C ATOM 401 OD1 ASP A 29 -4.711 7.038 2.239 1.00 0.00 O ATOM 402 OD2 ASP A 29 -6.219 7.631 3.723 1.00 0.00 O ATOM 0 H ASP A 29 -4.345 5.109 4.158 1.00 0.00 H new ATOM 0 HA ASP A 29 -2.310 6.760 3.287 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.386 7.376 5.429 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.559 8.544 4.418 1.00 0.00 H new ATOM 407 N MET A 30 -2.228 6.378 6.580 1.00 0.00 N ATOM 408 CA MET A 30 -1.355 6.465 7.744 1.00 0.00 C ATOM 409 C MET A 30 -0.103 5.616 7.549 1.00 0.00 C ATOM 410 O MET A 30 0.963 5.932 8.080 1.00 0.00 O ATOM 411 CB MET A 30 -2.100 6.015 9.002 1.00 0.00 C ATOM 412 CG MET A 30 -2.867 7.134 9.687 1.00 0.00 C ATOM 413 SD MET A 30 -4.149 7.842 8.635 1.00 0.00 S ATOM 414 CE MET A 30 -5.465 6.647 8.854 1.00 0.00 C ATOM 0 H MET A 30 -3.181 6.081 6.789 1.00 0.00 H new ATOM 0 HA MET A 30 -1.052 7.505 7.863 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.795 5.218 8.737 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.384 5.592 9.707 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.322 6.751 10.600 1.00 0.00 H new ATOM 0 HG3 MET A 30 -2.171 7.919 9.983 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.283 6.877 8.171 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.087 5.647 8.643 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.827 6.689 9.881 1.00 0.00 H new ATOM 424 N HIS A 31 -0.238 4.537 6.784 1.00 0.00 N ATOM 425 CA HIS A 31 0.883 3.643 6.519 1.00 0.00 C ATOM 426 C HIS A 31 1.810 4.232 5.460 1.00 0.00 C ATOM 427 O HIS A 31 3.022 4.024 5.498 1.00 0.00 O ATOM 428 CB HIS A 31 0.375 2.274 6.064 1.00 0.00 C ATOM 429 CG HIS A 31 1.439 1.409 5.463 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.513 0.928 6.183 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.591 0.937 4.204 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.279 0.199 5.391 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.741 0.189 4.185 1.00 0.00 N ATOM 0 H HIS A 31 -1.112 4.261 6.337 1.00 0.00 H new ATOM 0 HA HIS A 31 1.447 3.524 7.444 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.063 1.756 6.917 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.422 2.416 5.334 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.930 1.116 3.369 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.190 -0.303 5.681 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.119 -0.296 3.371 1.00 0.00 H new ATOM 441 N GLN A 32 1.230 4.967 4.517 1.00 0.00 N ATOM 442 CA GLN A 32 2.005 5.585 3.447 1.00 0.00 C ATOM 443 C GLN A 32 3.023 6.571 4.011 1.00 0.00 C ATOM 444 O GLN A 32 4.105 6.750 3.453 1.00 0.00 O ATOM 445 CB GLN A 32 1.076 6.300 2.464 1.00 0.00 C ATOM 446 CG GLN A 32 0.458 5.374 1.428 1.00 0.00 C ATOM 447 CD GLN A 32 -0.694 6.018 0.683 1.00 0.00 C ATOM 448 OE1 GLN A 32 -1.038 7.175 0.929 1.00 0.00 O ATOM 449 NE2 GLN A 32 -1.297 5.272 -0.234 1.00 0.00 N ATOM 0 H GLN A 32 0.227 5.149 4.472 1.00 0.00 H new ATOM 0 HA GLN A 32 2.543 4.797 2.921 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.279 6.791 3.022 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.636 7.083 1.952 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.224 5.072 0.714 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.106 4.468 1.920 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.979 4.318 -0.405 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.079 5.653 -0.768 1.00 0.00 H new ATOM 458 N LYS A 33 2.669 7.209 5.122 1.00 0.00 N ATOM 459 CA LYS A 33 3.551 8.176 5.763 1.00 0.00 C ATOM 460 C LYS A 33 4.482 7.488 6.756 1.00 0.00 C ATOM 461 O LYS A 33 4.749 8.012 7.838 1.00 0.00 O ATOM 462 CB LYS A 33 2.729 9.251 6.479 1.00 0.00 C ATOM 463 CG LYS A 33 1.794 8.695 7.540 1.00 0.00 C ATOM 464 CD LYS A 33 1.007 9.801 8.223 1.00 0.00 C ATOM 465 CE LYS A 33 0.361 9.311 9.510 1.00 0.00 C ATOM 466 NZ LYS A 33 1.303 9.373 10.662 1.00 0.00 N ATOM 0 H LYS A 33 1.777 7.073 5.597 1.00 0.00 H new ATOM 0 HA LYS A 33 4.157 8.646 4.989 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.408 9.966 6.943 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.143 9.800 5.742 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.105 7.985 7.083 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.371 8.145 8.283 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.669 10.638 8.443 1.00 0.00 H new ATOM 0 HD3 LYS A 33 0.237 10.173 7.547 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -0.519 9.916 9.728 1.00 0.00 H new ATOM 0 HE3 LYS A 33 0.018 8.285 9.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.825 9.031 11.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.131 8.776 10.466 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.611 10.356 10.806 1.00 0.00 H new ATOM 480 N VAL A 34 4.976 6.313 6.381 1.00 0.00 N ATOM 481 CA VAL A 34 5.880 5.555 7.237 1.00 0.00 C ATOM 482 C VAL A 34 7.265 5.441 6.610 1.00 0.00 C ATOM 483 O VAL A 34 8.280 5.634 7.281 1.00 0.00 O ATOM 484 CB VAL A 34 5.337 4.140 7.514 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.369 3.308 8.260 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.034 4.214 8.296 1.00 0.00 C ATOM 0 H VAL A 34 4.765 5.865 5.489 1.00 0.00 H new ATOM 0 HA VAL A 34 5.954 6.099 8.179 1.00 0.00 H new ATOM 0 HB VAL A 34 5.135 3.654 6.560 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.967 2.312 8.447 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.275 3.227 7.659 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.605 3.788 9.210 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.664 3.206 8.483 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.208 4.719 9.246 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.295 4.770 7.720 1.00 0.00 H new ATOM 496 N HIS A 35 7.300 5.127 5.319 1.00 0.00 N ATOM 497 CA HIS A 35 8.562 4.989 4.600 1.00 0.00 C ATOM 498 C HIS A 35 9.229 6.347 4.408 1.00 0.00 C ATOM 499 O HIS A 35 10.363 6.562 4.840 1.00 0.00 O ATOM 500 CB HIS A 35 8.329 4.325 3.242 1.00 0.00 C ATOM 501 CG HIS A 35 7.326 3.214 3.283 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.607 1.965 3.795 1.00 0.00 N ATOM 503 CD2 HIS A 35 6.037 3.170 2.873 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.535 1.200 3.697 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.568 1.907 3.141 1.00 0.00 N ATOM 0 H HIS A 35 6.470 4.963 4.749 1.00 0.00 H new ATOM 0 HA HIS A 35 9.224 4.360 5.195 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.994 5.080 2.530 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.276 3.935 2.870 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.481 3.977 2.420 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.462 0.171 4.017 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.626 1.570 2.943 1.00 0.00 H new