USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 202 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 24 GLN : amide:sc= -1.09 K(o=-4.1,f=-5.7!) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -3! C(o=-4.1!,f=-3.7!) USER MOD Set 2.1: A 15 CYS SG : rot 157:sc= 0.504 USER MOD Set 2.2: A 18 CYS SG : rot -47:sc= -0.534 USER MOD Set 2.3: A 22 TYR OH : rot 180:sc= 0 USER MOD Set 2.4: A 31 HIS : no HE2:sc= -2.39! K(o=-4.4!,f=-5.2) USER MOD Set 2.5: A 35 HIS : no HE2:sc= -1.98 K(o=-4.4,f=-5.4) USER MOD Set 3.1: A 11 LYS NZ :NH3+ -177:sc= 0.777 (180deg=0) USER MOD Set 3.2: A 23 ASN : amide:sc= -1.17! C(o=-0.39!,f=-5.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.887 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.377 X(o=-0.38,f=-0.75) USER MOD Single : A 32 GLN : amide:sc= -0.0793 K(o=-0.079,f=-1.7!) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -3.041 -9.489 1.166 1.00 0.00 N ATOM 103 CA LYS A 11 -3.689 -8.184 1.162 1.00 0.00 C ATOM 104 C LYS A 11 -4.418 -7.942 -0.156 1.00 0.00 C ATOM 105 O LYS A 11 -3.971 -8.358 -1.225 1.00 0.00 O ATOM 106 CB LYS A 11 -2.658 -7.078 1.397 1.00 0.00 C ATOM 107 CG LYS A 11 -2.064 -7.087 2.795 1.00 0.00 C ATOM 108 CD LYS A 11 -0.679 -6.463 2.816 1.00 0.00 C ATOM 109 CE LYS A 11 0.191 -7.073 3.905 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.170 -6.560 5.256 1.00 0.00 N ATOM 0 HA LYS A 11 -4.420 -8.168 1.970 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.854 -7.182 0.669 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.128 -6.111 1.217 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.720 -6.542 3.474 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.008 -8.112 3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.201 -6.603 1.846 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.765 -5.388 2.977 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.086 -8.158 3.889 1.00 0.00 H new ATOM 0 HE3 LYS A 11 1.238 -6.851 3.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.478 -6.960 5.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.095 -5.523 5.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.146 -6.838 5.484 1.00 0.00 H new ATOM 124 N PRO A 12 -5.566 -7.253 -0.081 1.00 0.00 N ATOM 125 CA PRO A 12 -6.380 -6.939 -1.259 1.00 0.00 C ATOM 126 C PRO A 12 -5.710 -5.915 -2.170 1.00 0.00 C ATOM 127 O PRO A 12 -6.056 -5.795 -3.345 1.00 0.00 O ATOM 128 CB PRO A 12 -7.665 -6.362 -0.660 1.00 0.00 C ATOM 129 CG PRO A 12 -7.255 -5.823 0.667 1.00 0.00 C ATOM 130 CD PRO A 12 -6.158 -6.726 1.160 1.00 0.00 C ATOM 0 HA PRO A 12 -6.543 -7.815 -1.887 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.081 -5.579 -1.294 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.433 -7.129 -0.556 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.904 -4.795 0.579 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.095 -5.815 1.361 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.425 -6.180 1.755 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.548 -7.525 1.790 1.00 0.00 H new ATOM 138 N PHE A 13 -4.750 -5.179 -1.619 1.00 0.00 N ATOM 139 CA PHE A 13 -4.033 -4.164 -2.382 1.00 0.00 C ATOM 140 C PHE A 13 -2.543 -4.488 -2.451 1.00 0.00 C ATOM 141 O PHE A 13 -2.018 -5.232 -1.622 1.00 0.00 O ATOM 142 CB PHE A 13 -4.237 -2.784 -1.754 1.00 0.00 C ATOM 143 CG PHE A 13 -5.634 -2.554 -1.252 1.00 0.00 C ATOM 144 CD1 PHE A 13 -6.683 -2.378 -2.140 1.00 0.00 C ATOM 145 CD2 PHE A 13 -5.898 -2.515 0.107 1.00 0.00 C ATOM 146 CE1 PHE A 13 -7.969 -2.167 -1.682 1.00 0.00 C ATOM 147 CE2 PHE A 13 -7.183 -2.304 0.571 1.00 0.00 C ATOM 148 CZ PHE A 13 -8.220 -2.129 -0.325 1.00 0.00 C ATOM 0 H PHE A 13 -4.451 -5.267 -0.648 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.434 -4.157 -3.396 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.538 -2.663 -0.927 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.994 -2.019 -2.491 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.493 -2.406 -3.203 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.091 -2.651 0.812 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.778 -2.032 -2.385 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.376 -2.276 1.633 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.224 -1.963 0.035 1.00 0.00 H new ATOM 158 N LYS A 14 -1.867 -3.926 -3.448 1.00 0.00 N ATOM 159 CA LYS A 14 -0.438 -4.153 -3.627 1.00 0.00 C ATOM 160 C LYS A 14 0.197 -3.018 -4.424 1.00 0.00 C ATOM 161 O LYS A 14 -0.395 -2.506 -5.375 1.00 0.00 O ATOM 162 CB LYS A 14 -0.198 -5.487 -4.339 1.00 0.00 C ATOM 163 CG LYS A 14 1.233 -5.983 -4.233 1.00 0.00 C ATOM 164 CD LYS A 14 1.617 -6.837 -5.431 1.00 0.00 C ATOM 165 CE LYS A 14 2.207 -5.993 -6.550 1.00 0.00 C ATOM 166 NZ LYS A 14 2.362 -6.773 -7.809 1.00 0.00 N ATOM 0 H LYS A 14 -2.286 -3.310 -4.144 1.00 0.00 H new ATOM 0 HA LYS A 14 0.026 -4.185 -2.641 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.866 -6.239 -3.919 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.460 -5.380 -5.392 1.00 0.00 H new ATOM 0 HG2 LYS A 14 1.910 -5.132 -4.160 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.351 -6.564 -3.318 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.340 -7.593 -5.124 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.738 -7.367 -5.798 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.564 -5.132 -6.733 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.178 -5.606 -6.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.767 -6.163 -8.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.995 -7.581 -7.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.432 -7.121 -8.119 1.00 0.00 H new ATOM 180 N CYS A 15 1.406 -2.630 -4.032 1.00 0.00 N ATOM 181 CA CYS A 15 2.123 -1.557 -4.710 1.00 0.00 C ATOM 182 C CYS A 15 2.747 -2.056 -6.010 1.00 0.00 C ATOM 183 O CYS A 15 3.656 -2.885 -5.996 1.00 0.00 O ATOM 184 CB CYS A 15 3.208 -0.984 -3.797 1.00 0.00 C ATOM 185 SG CYS A 15 4.341 0.178 -4.626 1.00 0.00 S ATOM 0 H CYS A 15 1.910 -3.043 -3.247 1.00 0.00 H new ATOM 0 HA CYS A 15 1.407 -0.771 -4.950 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.731 -0.475 -2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.789 -1.807 -3.381 1.00 0.00 H new ATOM 0 HG CYS A 15 4.889 0.956 -3.740 1.00 0.00 H new ATOM 190 N GLY A 16 2.252 -1.544 -7.133 1.00 0.00 N ATOM 191 CA GLY A 16 2.772 -1.948 -8.425 1.00 0.00 C ATOM 192 C GLY A 16 3.972 -1.125 -8.851 1.00 0.00 C ATOM 193 O GLY A 16 4.114 -0.786 -10.025 1.00 0.00 O ATOM 0 H GLY A 16 1.500 -0.856 -7.170 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.052 -3.001 -8.387 1.00 0.00 H new ATOM 0 HA3 GLY A 16 1.986 -1.854 -9.175 1.00 0.00 H new ATOM 197 N GLU A 17 4.835 -0.801 -7.893 1.00 0.00 N ATOM 198 CA GLU A 17 6.027 -0.010 -8.176 1.00 0.00 C ATOM 199 C GLU A 17 7.267 -0.657 -7.565 1.00 0.00 C ATOM 200 O GLU A 17 8.285 -0.830 -8.236 1.00 0.00 O ATOM 201 CB GLU A 17 5.862 1.412 -7.636 1.00 0.00 C ATOM 202 CG GLU A 17 4.657 2.143 -8.205 1.00 0.00 C ATOM 203 CD GLU A 17 4.935 2.756 -9.564 1.00 0.00 C ATOM 204 OE1 GLU A 17 6.109 3.076 -9.843 1.00 0.00 O ATOM 205 OE2 GLU A 17 3.977 2.914 -10.350 1.00 0.00 O ATOM 0 H GLU A 17 4.731 -1.074 -6.916 1.00 0.00 H new ATOM 0 HA GLU A 17 6.156 0.032 -9.258 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.772 1.371 -6.550 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.763 1.984 -7.860 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.821 1.448 -8.288 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.352 2.927 -7.512 1.00 0.00 H new ATOM 212 N CYS A 18 7.174 -1.012 -6.288 1.00 0.00 N ATOM 213 CA CYS A 18 8.286 -1.638 -5.585 1.00 0.00 C ATOM 214 C CYS A 18 7.903 -3.030 -5.091 1.00 0.00 C ATOM 215 O CYS A 18 8.691 -3.971 -5.180 1.00 0.00 O ATOM 216 CB CYS A 18 8.725 -0.769 -4.404 1.00 0.00 C ATOM 217 SG CYS A 18 7.480 -0.629 -3.082 1.00 0.00 S ATOM 0 H CYS A 18 6.339 -0.876 -5.719 1.00 0.00 H new ATOM 0 HA CYS A 18 9.116 -1.735 -6.284 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.642 -1.183 -3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.964 0.229 -4.770 1.00 0.00 H new ATOM 0 HG CYS A 18 6.321 -0.356 -3.604 1.00 0.00 H new ATOM 222 N GLY A 19 6.686 -3.153 -4.570 1.00 0.00 N ATOM 223 CA GLY A 19 6.219 -4.433 -4.070 1.00 0.00 C ATOM 224 C GLY A 19 5.696 -4.345 -2.650 1.00 0.00 C ATOM 225 O GLY A 19 5.531 -5.362 -1.976 1.00 0.00 O ATOM 0 H GLY A 19 6.015 -2.389 -4.485 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.430 -4.808 -4.722 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.035 -5.155 -4.109 1.00 0.00 H new ATOM 229 N LYS A 20 5.435 -3.125 -2.192 1.00 0.00 N ATOM 230 CA LYS A 20 4.927 -2.906 -0.843 1.00 0.00 C ATOM 231 C LYS A 20 3.410 -3.056 -0.801 1.00 0.00 C ATOM 232 O LYS A 20 2.678 -2.192 -1.283 1.00 0.00 O ATOM 233 CB LYS A 20 5.327 -1.515 -0.345 1.00 0.00 C ATOM 234 CG LYS A 20 6.718 -1.463 0.263 1.00 0.00 C ATOM 235 CD LYS A 20 6.819 -0.389 1.333 1.00 0.00 C ATOM 236 CE LYS A 20 8.266 -0.113 1.711 1.00 0.00 C ATOM 237 NZ LYS A 20 8.396 1.107 2.554 1.00 0.00 N ATOM 0 H LYS A 20 5.567 -2.272 -2.736 1.00 0.00 H new ATOM 0 HA LYS A 20 5.367 -3.660 -0.190 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.277 -0.812 -1.177 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.602 -1.182 0.398 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.964 -2.433 0.695 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.451 -1.268 -0.520 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.354 0.529 0.973 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.264 -0.702 2.218 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.671 -0.971 2.248 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.861 0.006 0.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.397 1.261 2.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.033 1.930 2.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.849 0.984 3.430 1.00 0.00 H new ATOM 251 N SER A 21 2.944 -4.158 -0.221 1.00 0.00 N ATOM 252 CA SER A 21 1.514 -4.422 -0.118 1.00 0.00 C ATOM 253 C SER A 21 0.953 -3.873 1.190 1.00 0.00 C ATOM 254 O SER A 21 1.684 -3.690 2.164 1.00 0.00 O ATOM 255 CB SER A 21 1.243 -5.924 -0.212 1.00 0.00 C ATOM 256 OG SER A 21 2.073 -6.532 -1.186 1.00 0.00 O ATOM 0 H SER A 21 3.537 -4.882 0.185 1.00 0.00 H new ATOM 0 HA SER A 21 1.016 -3.918 -0.946 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.415 -6.389 0.759 1.00 0.00 H new ATOM 0 HB3 SER A 21 0.196 -6.093 -0.465 1.00 0.00 H new ATOM 0 HG SER A 21 1.882 -7.492 -1.226 1.00 0.00 H new ATOM 262 N TYR A 22 -0.350 -3.612 1.204 1.00 0.00 N ATOM 263 CA TYR A 22 -1.010 -3.082 2.391 1.00 0.00 C ATOM 264 C TYR A 22 -2.416 -3.657 2.535 1.00 0.00 C ATOM 265 O TYR A 22 -3.098 -3.914 1.544 1.00 0.00 O ATOM 266 CB TYR A 22 -1.076 -1.555 2.325 1.00 0.00 C ATOM 267 CG TYR A 22 0.271 -0.884 2.473 1.00 0.00 C ATOM 268 CD1 TYR A 22 1.117 -0.731 1.382 1.00 0.00 C ATOM 269 CD2 TYR A 22 0.698 -0.403 3.705 1.00 0.00 C ATOM 270 CE1 TYR A 22 2.349 -0.119 1.513 1.00 0.00 C ATOM 271 CE2 TYR A 22 1.927 0.211 3.846 1.00 0.00 C ATOM 272 CZ TYR A 22 2.749 0.350 2.747 1.00 0.00 C ATOM 273 OH TYR A 22 3.975 0.961 2.882 1.00 0.00 O ATOM 0 H TYR A 22 -0.969 -3.759 0.407 1.00 0.00 H new ATOM 0 HA TYR A 22 -0.425 -3.376 3.262 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -1.517 -1.260 1.373 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.741 -1.194 3.110 1.00 0.00 H new ATOM 0 HD1 TYR A 22 0.806 -1.097 0.414 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.057 -0.511 4.568 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.995 -0.009 0.654 1.00 0.00 H new ATOM 0 HE2 TYR A 22 2.243 0.580 4.811 1.00 0.00 H new ATOM 0 HH TYR A 22 4.103 1.234 3.814 1.00 0.00 H new ATOM 283 N ASN A 23 -2.843 -3.855 3.778 1.00 0.00 N ATOM 284 CA ASN A 23 -4.168 -4.399 4.054 1.00 0.00 C ATOM 285 C ASN A 23 -5.255 -3.389 3.701 1.00 0.00 C ATOM 286 O ASN A 23 -6.355 -3.763 3.295 1.00 0.00 O ATOM 287 CB ASN A 23 -4.283 -4.796 5.527 1.00 0.00 C ATOM 288 CG ASN A 23 -2.986 -5.357 6.077 1.00 0.00 C ATOM 289 OD1 ASN A 23 -2.817 -6.572 6.180 1.00 0.00 O ATOM 290 ND2 ASN A 23 -2.063 -4.472 6.435 1.00 0.00 N ATOM 0 H ASN A 23 -2.291 -3.647 4.610 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.306 -5.285 3.435 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.577 -3.925 6.113 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.074 -5.538 5.640 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.171 -4.790 6.813 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.246 -3.474 6.332 1.00 0.00 H new ATOM 297 N GLN A 24 -4.938 -2.107 3.859 1.00 0.00 N ATOM 298 CA GLN A 24 -5.888 -1.043 3.557 1.00 0.00 C ATOM 299 C GLN A 24 -5.488 -0.300 2.287 1.00 0.00 C ATOM 300 O GLN A 24 -4.320 -0.298 1.900 1.00 0.00 O ATOM 301 CB GLN A 24 -5.977 -0.064 4.729 1.00 0.00 C ATOM 302 CG GLN A 24 -6.789 -0.589 5.901 1.00 0.00 C ATOM 303 CD GLN A 24 -7.475 0.516 6.679 1.00 0.00 C ATOM 304 OE1 GLN A 24 -6.899 1.581 6.905 1.00 0.00 O ATOM 305 NE2 GLN A 24 -8.712 0.270 7.093 1.00 0.00 N ATOM 0 H GLN A 24 -4.031 -1.781 4.194 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.866 -1.497 3.397 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.970 0.171 5.072 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.420 0.868 4.380 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.540 -1.289 5.533 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.134 -1.147 6.571 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.151 -0.626 6.883 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.223 0.977 7.621 1.00 0.00 H new ATOM 314 N ARG A 25 -6.466 0.329 1.643 1.00 0.00 N ATOM 315 CA ARG A 25 -6.215 1.074 0.415 1.00 0.00 C ATOM 316 C ARG A 25 -5.723 2.484 0.725 1.00 0.00 C ATOM 317 O ARG A 25 -4.845 3.011 0.042 1.00 0.00 O ATOM 318 CB ARG A 25 -7.486 1.142 -0.434 1.00 0.00 C ATOM 319 CG ARG A 25 -8.684 1.711 0.308 1.00 0.00 C ATOM 320 CD ARG A 25 -9.837 2.006 -0.639 1.00 0.00 C ATOM 321 NE ARG A 25 -10.223 0.831 -1.415 1.00 0.00 N ATOM 322 CZ ARG A 25 -11.425 0.669 -1.956 1.00 0.00 C ATOM 323 NH1 ARG A 25 -12.354 1.604 -1.808 1.00 0.00 N ATOM 324 NH2 ARG A 25 -11.700 -0.429 -2.649 1.00 0.00 N ATOM 0 H ARG A 25 -7.438 0.338 1.951 1.00 0.00 H new ATOM 0 HA ARG A 25 -5.439 0.552 -0.145 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -7.292 1.753 -1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -7.731 0.140 -0.788 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.010 1.004 1.071 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.393 2.626 0.824 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.694 2.360 -0.067 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.552 2.811 -1.317 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.531 0.094 -1.549 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.146 2.450 -1.278 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.276 1.477 -2.225 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.988 -1.150 -2.767 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.624 -0.552 -3.064 1.00 0.00 H new ATOM 338 N VAL A 26 -6.295 3.091 1.761 1.00 0.00 N ATOM 339 CA VAL A 26 -5.914 4.439 2.163 1.00 0.00 C ATOM 340 C VAL A 26 -4.480 4.475 2.679 1.00 0.00 C ATOM 341 O VAL A 26 -3.897 5.546 2.852 1.00 0.00 O ATOM 342 CB VAL A 26 -6.854 4.986 3.254 1.00 0.00 C ATOM 343 CG1 VAL A 26 -6.921 4.026 4.432 1.00 0.00 C ATOM 344 CG2 VAL A 26 -6.400 6.366 3.705 1.00 0.00 C ATOM 0 H VAL A 26 -7.024 2.670 2.337 1.00 0.00 H new ATOM 0 HA VAL A 26 -5.993 5.068 1.276 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.856 5.078 2.834 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.590 4.429 5.192 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -7.297 3.060 4.094 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.925 3.899 4.855 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -7.075 6.737 4.476 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.389 6.303 4.108 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.410 7.048 2.855 1.00 0.00 H new ATOM 354 N HIS A 27 -3.915 3.296 2.923 1.00 0.00 N ATOM 355 CA HIS A 27 -2.548 3.192 3.419 1.00 0.00 C ATOM 356 C HIS A 27 -1.565 3.007 2.267 1.00 0.00 C ATOM 357 O HIS A 27 -0.386 3.344 2.383 1.00 0.00 O ATOM 358 CB HIS A 27 -2.426 2.025 4.400 1.00 0.00 C ATOM 359 CG HIS A 27 -3.190 2.230 5.672 1.00 0.00 C ATOM 360 ND1 HIS A 27 -3.523 1.199 6.525 1.00 0.00 N ATOM 361 CD2 HIS A 27 -3.686 3.357 6.235 1.00 0.00 C ATOM 362 CE1 HIS A 27 -4.191 1.682 7.556 1.00 0.00 C ATOM 363 NE2 HIS A 27 -4.304 2.989 7.405 1.00 0.00 N ATOM 0 H HIS A 27 -4.383 2.400 2.785 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.304 4.120 3.937 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.780 1.115 3.916 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.374 1.870 4.639 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.610 4.359 5.838 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.579 1.106 8.383 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.774 3.622 8.052 1.00 0.00 H new ATOM 371 N LEU A 28 -2.057 2.470 1.156 1.00 0.00 N ATOM 372 CA LEU A 28 -1.222 2.240 -0.018 1.00 0.00 C ATOM 373 C LEU A 28 -1.013 3.533 -0.799 1.00 0.00 C ATOM 374 O LEU A 28 0.120 3.932 -1.071 1.00 0.00 O ATOM 375 CB LEU A 28 -1.858 1.181 -0.921 1.00 0.00 C ATOM 376 CG LEU A 28 -1.083 0.829 -2.191 1.00 0.00 C ATOM 377 CD1 LEU A 28 0.206 0.100 -1.844 1.00 0.00 C ATOM 378 CD2 LEU A 28 -1.941 -0.014 -3.123 1.00 0.00 C ATOM 0 H LEU A 28 -3.030 2.186 1.043 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.250 1.882 0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.994 0.270 -0.338 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.851 1.527 -1.209 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.826 1.755 -2.706 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.745 -0.143 -2.760 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.827 0.738 -1.216 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.029 -0.819 -1.307 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.373 -0.255 -4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.229 -0.936 -2.618 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.836 0.544 -3.398 1.00 0.00 H new ATOM 390 N THR A 29 -2.114 4.186 -1.158 1.00 0.00 N ATOM 391 CA THR A 29 -2.053 5.434 -1.907 1.00 0.00 C ATOM 392 C THR A 29 -1.078 6.414 -1.264 1.00 0.00 C ATOM 393 O THR A 29 -0.371 7.144 -1.957 1.00 0.00 O ATOM 394 CB THR A 29 -3.439 6.098 -2.008 1.00 0.00 C ATOM 395 OG1 THR A 29 -3.450 7.049 -3.078 1.00 0.00 O ATOM 396 CG2 THR A 29 -3.803 6.791 -0.703 1.00 0.00 C ATOM 0 H THR A 29 -3.059 3.870 -0.942 1.00 0.00 H new ATOM 0 HA THR A 29 -1.705 5.184 -2.909 1.00 0.00 H new ATOM 0 HB THR A 29 -4.177 5.320 -2.206 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.335 7.465 -3.136 1.00 0.00 H new ATOM 0 HG21 THR A 29 -4.786 7.253 -0.798 1.00 0.00 H new ATOM 0 HG22 THR A 29 -3.822 6.059 0.105 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.062 7.558 -0.479 1.00 0.00 H new ATOM 404 N GLN A 30 -1.047 6.424 0.065 1.00 0.00 N ATOM 405 CA GLN A 30 -0.158 7.315 0.801 1.00 0.00 C ATOM 406 C GLN A 30 1.300 6.910 0.610 1.00 0.00 C ATOM 407 O GLN A 30 2.195 7.756 0.603 1.00 0.00 O ATOM 408 CB GLN A 30 -0.511 7.307 2.289 1.00 0.00 C ATOM 409 CG GLN A 30 -1.741 8.135 2.627 1.00 0.00 C ATOM 410 CD GLN A 30 -1.607 9.582 2.194 1.00 0.00 C ATOM 411 OE1 GLN A 30 -1.957 9.940 1.069 1.00 0.00 O ATOM 412 NE2 GLN A 30 -1.099 10.423 3.087 1.00 0.00 N ATOM 0 H GLN A 30 -1.627 5.826 0.653 1.00 0.00 H new ATOM 0 HA GLN A 30 -0.290 8.323 0.409 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.677 6.278 2.609 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.339 7.685 2.858 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -2.614 7.695 2.145 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.916 8.096 3.702 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -0.822 10.083 4.008 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.986 11.409 2.852 1.00 0.00 H new ATOM 421 N HIS A 31 1.532 5.610 0.455 1.00 0.00 N ATOM 422 CA HIS A 31 2.882 5.092 0.264 1.00 0.00 C ATOM 423 C HIS A 31 3.383 5.389 -1.146 1.00 0.00 C ATOM 424 O HIS A 31 4.516 5.833 -1.331 1.00 0.00 O ATOM 425 CB HIS A 31 2.914 3.586 0.522 1.00 0.00 C ATOM 426 CG HIS A 31 4.018 2.877 -0.202 1.00 0.00 C ATOM 427 ND1 HIS A 31 5.344 2.978 0.164 1.00 0.00 N ATOM 428 CD2 HIS A 31 3.987 2.053 -1.275 1.00 0.00 C ATOM 429 CE1 HIS A 31 6.080 2.247 -0.654 1.00 0.00 C ATOM 430 NE2 HIS A 31 5.281 1.675 -1.536 1.00 0.00 N ATOM 0 H HIS A 31 0.803 4.897 0.458 1.00 0.00 H new ATOM 0 HA HIS A 31 3.540 5.589 0.977 1.00 0.00 H new ATOM 0 HB2 HIS A 31 3.022 3.411 1.592 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.959 3.154 0.223 1.00 0.00 H new ATOM 0 HD1 HIS A 31 5.700 3.530 0.944 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.108 1.749 -1.824 1.00 0.00 H new ATOM 0 HE1 HIS A 31 7.153 2.136 -0.609 1.00 0.00 H new ATOM 438 N GLN A 32 2.532 5.141 -2.136 1.00 0.00 N ATOM 439 CA GLN A 32 2.890 5.381 -3.529 1.00 0.00 C ATOM 440 C GLN A 32 3.478 6.777 -3.707 1.00 0.00 C ATOM 441 O GLN A 32 4.263 7.018 -4.624 1.00 0.00 O ATOM 442 CB GLN A 32 1.664 5.212 -4.429 1.00 0.00 C ATOM 443 CG GLN A 32 1.118 3.794 -4.453 1.00 0.00 C ATOM 444 CD GLN A 32 -0.274 3.714 -5.048 1.00 0.00 C ATOM 445 OE1 GLN A 32 -0.906 4.736 -5.316 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.759 2.496 -5.259 1.00 0.00 N ATOM 0 H GLN A 32 1.590 4.774 -2.000 1.00 0.00 H new ATOM 0 HA GLN A 32 3.646 4.649 -3.815 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.879 5.889 -4.091 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.925 5.509 -5.445 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.792 3.159 -5.028 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.098 3.399 -3.437 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.200 1.676 -5.022 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.690 2.380 -5.658 1.00 0.00 H new ATOM 455 N ARG A 33 3.092 7.693 -2.825 1.00 0.00 N ATOM 456 CA ARG A 33 3.580 9.066 -2.887 1.00 0.00 C ATOM 457 C ARG A 33 5.089 9.097 -3.105 1.00 0.00 C ATOM 458 O ARG A 33 5.634 10.077 -3.613 1.00 0.00 O ATOM 459 CB ARG A 33 3.224 9.814 -1.600 1.00 0.00 C ATOM 460 CG ARG A 33 1.811 10.372 -1.591 1.00 0.00 C ATOM 461 CD ARG A 33 1.692 11.573 -0.665 1.00 0.00 C ATOM 462 NE ARG A 33 0.529 12.397 -0.983 1.00 0.00 N ATOM 463 CZ ARG A 33 0.375 13.645 -0.558 1.00 0.00 C ATOM 464 NH1 ARG A 33 1.305 14.211 0.199 1.00 0.00 N ATOM 465 NH2 ARG A 33 -0.711 14.331 -0.890 1.00 0.00 N ATOM 0 H ARG A 33 2.443 7.510 -2.059 1.00 0.00 H new ATOM 0 HA ARG A 33 3.098 9.559 -3.731 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.344 9.139 -0.752 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.930 10.633 -1.459 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.527 10.662 -2.603 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.114 9.596 -1.274 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.621 11.229 0.367 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.596 12.178 -0.738 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.205 11.991 -1.563 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.142 13.687 0.456 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.184 15.170 0.524 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.429 13.899 -1.472 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -0.828 15.290 -0.563 1.00 0.00 H new ATOM 479 N VAL A 34 5.761 8.017 -2.718 1.00 0.00 N ATOM 480 CA VAL A 34 7.207 7.920 -2.872 1.00 0.00 C ATOM 481 C VAL A 34 7.594 7.750 -4.337 1.00 0.00 C ATOM 482 O VAL A 34 8.569 8.338 -4.806 1.00 0.00 O ATOM 483 CB VAL A 34 7.780 6.743 -2.061 1.00 0.00 C ATOM 484 CG1 VAL A 34 7.239 6.759 -0.640 1.00 0.00 C ATOM 485 CG2 VAL A 34 7.465 5.421 -2.745 1.00 0.00 C ATOM 0 H VAL A 34 5.326 7.197 -2.295 1.00 0.00 H new ATOM 0 HA VAL A 34 7.629 8.851 -2.494 1.00 0.00 H new ATOM 0 HB VAL A 34 8.863 6.852 -2.013 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.655 5.920 -0.083 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.521 7.693 -0.154 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.152 6.676 -0.663 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.877 4.600 -2.158 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.385 5.302 -2.826 1.00 0.00 H new ATOM 0 HG23 VAL A 34 7.907 5.412 -3.741 1.00 0.00 H new ATOM 495 N HIS A 35 6.822 6.941 -5.057 1.00 0.00 N ATOM 496 CA HIS A 35 7.083 6.694 -6.471 1.00 0.00 C ATOM 497 C HIS A 35 6.446 7.776 -7.338 1.00 0.00 C ATOM 498 O HIS A 35 6.978 8.140 -8.387 1.00 0.00 O ATOM 499 CB HIS A 35 6.551 5.319 -6.876 1.00 0.00 C ATOM 500 CG HIS A 35 6.830 4.247 -5.868 1.00 0.00 C ATOM 501 ND1 HIS A 35 8.100 3.787 -5.591 1.00 0.00 N ATOM 502 CD2 HIS A 35 5.995 3.546 -5.067 1.00 0.00 C ATOM 503 CE1 HIS A 35 8.034 2.848 -4.665 1.00 0.00 C ATOM 504 NE2 HIS A 35 6.767 2.682 -4.330 1.00 0.00 N ATOM 0 H HIS A 35 6.012 6.446 -4.685 1.00 0.00 H new ATOM 0 HA HIS A 35 8.162 6.718 -6.626 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.475 5.387 -7.033 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.995 5.034 -7.830 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.957 4.120 -6.033 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.921 3.647 -5.017 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.873 2.308 -4.252 1.00 0.00 H new