USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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 15 CYS SG : rot 130:sc= -0.342 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= -0.0425 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.58 K(o=-7.7,f=-11) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -6.75! K(o=-7.7!,f=-6.9) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.0656 K(o=-0.066,f=-1.8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.136 X(o=-0.14,f=-0.16) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.341 X(o=-0.34,f=-0.34) USER MOD Single : A 29 ASN : amide:sc= -0.0262 X(o=-0.026,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.594 -8.409 -7.960 1.00 0.00 N ATOM 125 CA PRO A 12 7.896 -8.155 -9.224 1.00 0.00 C ATOM 126 C PRO A 12 7.156 -6.821 -9.219 1.00 0.00 C ATOM 127 O PRO A 12 7.237 -6.052 -10.177 1.00 0.00 O ATOM 128 CB PRO A 12 6.905 -9.316 -9.322 1.00 0.00 C ATOM 129 CG PRO A 12 6.673 -9.737 -7.911 1.00 0.00 C ATOM 130 CD PRO A 12 7.970 -9.499 -7.190 1.00 0.00 C ATOM 0 HA PRO A 12 8.586 -8.094 -10.066 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.976 -9.004 -9.800 1.00 0.00 H new ATOM 0 HB3 PRO A 12 7.311 -10.134 -9.917 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.864 -9.162 -7.460 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.385 -10.787 -7.859 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.806 -9.214 -6.151 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.594 -10.393 -7.180 1.00 0.00 H new ATOM 138 N TYR A 13 6.437 -6.554 -8.135 1.00 0.00 N ATOM 139 CA TYR A 13 5.680 -5.314 -8.007 1.00 0.00 C ATOM 140 C TYR A 13 6.180 -4.491 -6.823 1.00 0.00 C ATOM 141 O TYR A 13 6.199 -4.966 -5.687 1.00 0.00 O ATOM 142 CB TYR A 13 4.190 -5.615 -7.840 1.00 0.00 C ATOM 143 CG TYR A 13 3.659 -6.615 -8.842 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.356 -6.231 -10.143 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.462 -7.944 -8.489 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.870 -7.142 -11.061 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.978 -8.862 -9.401 1.00 0.00 C ATOM 148 CZ TYR A 13 2.683 -8.456 -10.685 1.00 0.00 C ATOM 149 OH TYR A 13 2.200 -9.366 -11.598 1.00 0.00 O ATOM 0 H TYR A 13 6.362 -7.179 -7.332 1.00 0.00 H new ATOM 0 HA TYR A 13 5.826 -4.734 -8.918 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.015 -5.994 -6.833 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.627 -4.686 -7.933 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.503 -5.203 -10.441 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.691 -8.265 -7.484 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.638 -6.827 -12.068 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.832 -9.892 -9.110 1.00 0.00 H new ATOM 0 HH TYR A 13 2.127 -10.247 -11.175 1.00 0.00 H new ATOM 159 N ILE A 14 6.583 -3.255 -7.097 1.00 0.00 N ATOM 160 CA ILE A 14 7.080 -2.365 -6.056 1.00 0.00 C ATOM 161 C ILE A 14 6.550 -0.948 -6.244 1.00 0.00 C ATOM 162 O ILE A 14 6.647 -0.376 -7.330 1.00 0.00 O ATOM 163 CB ILE A 14 8.620 -2.327 -6.036 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.180 -3.688 -5.618 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.111 -1.236 -5.097 1.00 0.00 C ATOM 166 CD1 ILE A 14 8.741 -4.125 -4.238 1.00 0.00 C ATOM 0 H ILE A 14 6.575 -2.847 -8.032 1.00 0.00 H new ATOM 0 HA ILE A 14 6.722 -2.761 -5.106 1.00 0.00 H new ATOM 0 HB ILE A 14 8.976 -2.101 -7.041 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.868 -4.439 -6.344 1.00 0.00 H new ATOM 0 HG13 ILE A 14 10.269 -3.648 -5.648 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.201 -1.222 -5.094 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.737 -0.270 -5.435 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.748 -1.433 -4.088 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.176 -5.098 -4.009 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.076 -3.395 -3.501 1.00 0.00 H new ATOM 0 HD13 ILE A 14 7.654 -4.197 -4.208 1.00 0.00 H new ATOM 178 N CYS A 15 5.991 -0.385 -5.178 1.00 0.00 N ATOM 179 CA CYS A 15 5.447 0.967 -5.224 1.00 0.00 C ATOM 180 C CYS A 15 6.566 2.004 -5.260 1.00 0.00 C ATOM 181 O CYS A 15 7.536 1.911 -4.509 1.00 0.00 O ATOM 182 CB CYS A 15 4.544 1.217 -4.014 1.00 0.00 C ATOM 183 SG CYS A 15 3.621 2.785 -4.087 1.00 0.00 S ATOM 0 H CYS A 15 5.903 -0.844 -4.272 1.00 0.00 H new ATOM 0 HA CYS A 15 4.858 1.063 -6.136 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.835 0.394 -3.927 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.154 1.209 -3.111 1.00 0.00 H new ATOM 0 HG CYS A 15 2.363 2.560 -3.847 1.00 0.00 H new ATOM 188 N ASN A 16 6.423 2.990 -6.139 1.00 0.00 N ATOM 189 CA ASN A 16 7.422 4.044 -6.273 1.00 0.00 C ATOM 190 C ASN A 16 6.971 5.315 -5.560 1.00 0.00 C ATOM 191 O ASN A 16 7.715 6.293 -5.484 1.00 0.00 O ATOM 192 CB ASN A 16 7.684 4.342 -7.751 1.00 0.00 C ATOM 193 CG ASN A 16 8.708 3.401 -8.357 1.00 0.00 C ATOM 194 OD1 ASN A 16 9.243 2.525 -7.677 1.00 0.00 O ATOM 195 ND2 ASN A 16 8.987 3.580 -9.643 1.00 0.00 N ATOM 0 H ASN A 16 5.626 3.081 -6.769 1.00 0.00 H new ATOM 0 HA ASN A 16 8.345 3.696 -5.809 1.00 0.00 H new ATOM 0 HB2 ASN A 16 6.749 4.264 -8.306 1.00 0.00 H new ATOM 0 HB3 ASN A 16 8.032 5.370 -7.856 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.669 2.979 -10.105 1.00 0.00 H new ATOM 0 HD22 ASN A 16 8.519 4.319 -10.168 1.00 0.00 H new ATOM 202 N GLU A 17 5.749 5.293 -5.038 1.00 0.00 N ATOM 203 CA GLU A 17 5.199 6.444 -4.331 1.00 0.00 C ATOM 204 C GLU A 17 5.701 6.487 -2.890 1.00 0.00 C ATOM 205 O GLU A 17 6.086 7.543 -2.387 1.00 0.00 O ATOM 206 CB GLU A 17 3.670 6.399 -4.349 1.00 0.00 C ATOM 207 CG GLU A 17 3.061 6.918 -5.641 1.00 0.00 C ATOM 208 CD GLU A 17 3.628 8.262 -6.054 1.00 0.00 C ATOM 209 OE1 GLU A 17 3.071 9.297 -5.632 1.00 0.00 O ATOM 210 OE2 GLU A 17 4.629 8.279 -6.800 1.00 0.00 O ATOM 0 H GLU A 17 5.121 4.491 -5.091 1.00 0.00 H new ATOM 0 HA GLU A 17 5.534 7.347 -4.842 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.343 5.371 -4.190 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.288 6.987 -3.515 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.235 6.194 -6.437 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.981 7.005 -5.520 1.00 0.00 H new ATOM 217 N CYS A 18 5.692 5.333 -2.232 1.00 0.00 N ATOM 218 CA CYS A 18 6.144 5.237 -0.850 1.00 0.00 C ATOM 219 C CYS A 18 7.380 4.348 -0.742 1.00 0.00 C ATOM 220 O CYS A 18 8.326 4.667 -0.024 1.00 0.00 O ATOM 221 CB CYS A 18 5.026 4.686 0.038 1.00 0.00 C ATOM 222 SG CYS A 18 4.349 3.091 -0.525 1.00 0.00 S ATOM 0 H CYS A 18 5.376 4.450 -2.634 1.00 0.00 H new ATOM 0 HA CYS A 18 6.408 6.239 -0.510 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.406 4.569 1.053 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.218 5.416 0.082 1.00 0.00 H new ATOM 0 HG CYS A 18 4.142 3.136 -1.808 1.00 0.00 H new ATOM 227 N GLY A 19 7.362 3.230 -1.461 1.00 0.00 N ATOM 228 CA GLY A 19 8.485 2.312 -1.433 1.00 0.00 C ATOM 229 C GLY A 19 8.128 0.978 -0.807 1.00 0.00 C ATOM 230 O GLY A 19 8.943 0.372 -0.111 1.00 0.00 O ATOM 0 H GLY A 19 6.589 2.944 -2.062 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.842 2.149 -2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.306 2.764 -0.875 1.00 0.00 H new ATOM 234 N LYS A 20 6.906 0.519 -1.054 1.00 0.00 N ATOM 235 CA LYS A 20 6.441 -0.752 -0.510 1.00 0.00 C ATOM 236 C LYS A 20 6.618 -1.876 -1.526 1.00 0.00 C ATOM 237 O LYS A 20 7.093 -1.650 -2.640 1.00 0.00 O ATOM 238 CB LYS A 20 4.971 -0.647 -0.101 1.00 0.00 C ATOM 239 CG LYS A 20 4.770 -0.158 1.323 1.00 0.00 C ATOM 240 CD LYS A 20 3.354 0.347 1.545 1.00 0.00 C ATOM 241 CE LYS A 20 2.948 0.244 3.007 1.00 0.00 C ATOM 242 NZ LYS A 20 2.331 -1.075 3.320 1.00 0.00 N ATOM 0 H LYS A 20 6.219 1.008 -1.628 1.00 0.00 H new ATOM 0 HA LYS A 20 7.041 -0.984 0.370 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.460 0.031 -0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.501 -1.624 -0.210 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.982 -0.969 2.020 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.480 0.641 1.538 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.281 1.384 1.218 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.661 -0.229 0.932 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.824 0.394 3.638 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.243 1.040 3.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.068 -1.105 4.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.481 -1.208 2.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.013 -1.834 3.117 1.00 0.00 H new ATOM 256 N SER A 21 6.232 -3.086 -1.136 1.00 0.00 N ATOM 257 CA SER A 21 6.350 -4.246 -2.012 1.00 0.00 C ATOM 258 C SER A 21 5.071 -5.078 -1.988 1.00 0.00 C ATOM 259 O SER A 21 4.374 -5.135 -0.975 1.00 0.00 O ATOM 260 CB SER A 21 7.542 -5.109 -1.594 1.00 0.00 C ATOM 261 OG SER A 21 7.412 -5.539 -0.250 1.00 0.00 O ATOM 0 H SER A 21 5.835 -3.289 -0.219 1.00 0.00 H new ATOM 0 HA SER A 21 6.510 -3.887 -3.029 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.616 -5.976 -2.251 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.465 -4.541 -1.710 1.00 0.00 H new ATOM 0 HG SER A 21 8.185 -6.090 -0.007 1.00 0.00 H new ATOM 267 N PHE A 22 4.770 -5.722 -3.110 1.00 0.00 N ATOM 268 CA PHE A 22 3.575 -6.551 -3.219 1.00 0.00 C ATOM 269 C PHE A 22 3.829 -7.755 -4.121 1.00 0.00 C ATOM 270 O PHE A 22 4.688 -7.714 -5.002 1.00 0.00 O ATOM 271 CB PHE A 22 2.406 -5.728 -3.766 1.00 0.00 C ATOM 272 CG PHE A 22 2.118 -4.491 -2.964 1.00 0.00 C ATOM 273 CD1 PHE A 22 2.749 -3.294 -3.261 1.00 0.00 C ATOM 274 CD2 PHE A 22 1.215 -4.525 -1.914 1.00 0.00 C ATOM 275 CE1 PHE A 22 2.486 -2.154 -2.526 1.00 0.00 C ATOM 276 CE2 PHE A 22 0.947 -3.388 -1.175 1.00 0.00 C ATOM 277 CZ PHE A 22 1.584 -2.201 -1.481 1.00 0.00 C ATOM 0 H PHE A 22 5.337 -5.686 -3.957 1.00 0.00 H new ATOM 0 HA PHE A 22 3.322 -6.912 -2.222 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.623 -5.442 -4.795 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.513 -6.352 -3.790 1.00 0.00 H new ATOM 0 HD1 PHE A 22 3.455 -3.251 -4.077 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.715 -5.450 -1.670 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.985 -1.227 -2.768 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.240 -3.428 -0.359 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.377 -1.312 -0.904 1.00 0.00 H new ATOM 287 N ILE A 23 3.077 -8.827 -3.892 1.00 0.00 N ATOM 288 CA ILE A 23 3.220 -10.042 -4.684 1.00 0.00 C ATOM 289 C ILE A 23 2.212 -10.075 -5.828 1.00 0.00 C ATOM 290 O ILE A 23 2.502 -10.589 -6.908 1.00 0.00 O ATOM 291 CB ILE A 23 3.037 -11.302 -3.817 1.00 0.00 C ATOM 292 CG1 ILE A 23 3.989 -11.267 -2.620 1.00 0.00 C ATOM 293 CG2 ILE A 23 3.270 -12.555 -4.649 1.00 0.00 C ATOM 294 CD1 ILE A 23 5.414 -11.639 -2.969 1.00 0.00 C ATOM 0 H ILE A 23 2.363 -8.878 -3.165 1.00 0.00 H new ATOM 0 HA ILE A 23 4.230 -10.035 -5.094 1.00 0.00 H new ATOM 0 HB ILE A 23 2.013 -11.322 -3.443 1.00 0.00 H new ATOM 0 HG12 ILE A 23 3.979 -10.267 -2.187 1.00 0.00 H new ATOM 0 HG13 ILE A 23 3.621 -11.949 -1.854 1.00 0.00 H new ATOM 0 HG21 ILE A 23 3.137 -13.437 -4.023 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.556 -12.583 -5.472 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.284 -12.543 -5.049 1.00 0.00 H new ATOM 0 HD11 ILE A 23 6.032 -11.593 -2.072 1.00 0.00 H new ATOM 0 HD12 ILE A 23 5.437 -12.651 -3.374 1.00 0.00 H new ATOM 0 HD13 ILE A 23 5.800 -10.942 -3.713 1.00 0.00 H new ATOM 306 N GLN A 24 1.028 -9.523 -5.582 1.00 0.00 N ATOM 307 CA GLN A 24 -0.022 -9.489 -6.593 1.00 0.00 C ATOM 308 C GLN A 24 -0.106 -8.112 -7.245 1.00 0.00 C ATOM 309 O GLN A 24 -0.024 -7.087 -6.568 1.00 0.00 O ATOM 310 CB GLN A 24 -1.371 -9.854 -5.970 1.00 0.00 C ATOM 311 CG GLN A 24 -1.671 -11.344 -5.998 1.00 0.00 C ATOM 312 CD GLN A 24 -0.667 -12.156 -5.205 1.00 0.00 C ATOM 313 OE1 GLN A 24 -0.014 -13.053 -5.741 1.00 0.00 O ATOM 314 NE2 GLN A 24 -0.537 -11.847 -3.920 1.00 0.00 N ATOM 0 H GLN A 24 0.772 -9.094 -4.693 1.00 0.00 H new ATOM 0 HA GLN A 24 0.225 -10.221 -7.362 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.390 -9.507 -4.937 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -2.162 -9.323 -6.499 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.670 -11.517 -5.598 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.677 -11.690 -7.032 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.098 -11.097 -3.517 1.00 0.00 H new ATOM 0 HE22 GLN A 24 0.124 -12.360 -3.336 1.00 0.00 H new ATOM 323 N LYS A 25 -0.269 -8.096 -8.563 1.00 0.00 N ATOM 324 CA LYS A 25 -0.365 -6.846 -9.308 1.00 0.00 C ATOM 325 C LYS A 25 -1.496 -5.977 -8.769 1.00 0.00 C ATOM 326 O LYS A 25 -1.279 -4.831 -8.376 1.00 0.00 O ATOM 327 CB LYS A 25 -0.589 -7.131 -10.795 1.00 0.00 C ATOM 328 CG LYS A 25 -0.657 -5.877 -11.650 1.00 0.00 C ATOM 329 CD LYS A 25 -0.345 -6.178 -13.106 1.00 0.00 C ATOM 330 CE LYS A 25 -1.579 -6.661 -13.853 1.00 0.00 C ATOM 331 NZ LYS A 25 -1.513 -6.333 -15.304 1.00 0.00 N ATOM 0 H LYS A 25 -0.338 -8.935 -9.138 1.00 0.00 H new ATOM 0 HA LYS A 25 0.574 -6.306 -9.186 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.218 -7.767 -11.160 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -1.516 -7.692 -10.913 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.651 -5.437 -11.573 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.049 -5.138 -11.271 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.046 -5.282 -13.588 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.436 -6.937 -13.162 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.680 -7.739 -13.729 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.468 -6.205 -13.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.372 -6.679 -15.777 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.442 -5.302 -15.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.678 -6.789 -15.725 1.00 0.00 H new ATOM 345 N SER A 26 -2.705 -6.531 -8.752 1.00 0.00 N ATOM 346 CA SER A 26 -3.871 -5.805 -8.264 1.00 0.00 C ATOM 347 C SER A 26 -3.611 -5.230 -6.875 1.00 0.00 C ATOM 348 O SER A 26 -3.967 -4.087 -6.586 1.00 0.00 O ATOM 349 CB SER A 26 -5.092 -6.726 -8.226 1.00 0.00 C ATOM 350 OG SER A 26 -6.166 -6.121 -7.526 1.00 0.00 O ATOM 0 H SER A 26 -2.902 -7.480 -9.071 1.00 0.00 H new ATOM 0 HA SER A 26 -4.067 -4.980 -8.949 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.404 -6.963 -9.243 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.826 -7.668 -7.746 1.00 0.00 H new ATOM 0 HG SER A 26 -6.935 -6.729 -7.517 1.00 0.00 H new ATOM 356 N HIS A 27 -2.987 -6.031 -6.017 1.00 0.00 N ATOM 357 CA HIS A 27 -2.677 -5.603 -4.657 1.00 0.00 C ATOM 358 C HIS A 27 -1.889 -4.297 -4.665 1.00 0.00 C ATOM 359 O HIS A 27 -1.953 -3.515 -3.716 1.00 0.00 O ATOM 360 CB HIS A 27 -1.884 -6.687 -3.927 1.00 0.00 C ATOM 361 CG HIS A 27 -2.739 -7.787 -3.376 1.00 0.00 C ATOM 362 ND1 HIS A 27 -2.407 -8.504 -2.246 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.920 -8.289 -3.805 1.00 0.00 C ATOM 364 CE1 HIS A 27 -3.346 -9.401 -2.005 1.00 0.00 C ATOM 365 NE2 HIS A 27 -4.276 -9.291 -2.936 1.00 0.00 N ATOM 0 H HIS A 27 -2.686 -6.980 -6.239 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.617 -5.436 -4.132 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -1.153 -7.115 -4.613 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.325 -6.229 -3.111 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -4.479 -7.963 -4.670 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.352 -10.105 -1.186 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -5.121 -9.858 -2.999 1.00 0.00 H new ATOM 373 N LEU A 28 -1.144 -4.068 -5.741 1.00 0.00 N ATOM 374 CA LEU A 28 -0.341 -2.857 -5.872 1.00 0.00 C ATOM 375 C LEU A 28 -1.181 -1.704 -6.412 1.00 0.00 C ATOM 376 O LEU A 28 -1.351 -0.683 -5.747 1.00 0.00 O ATOM 377 CB LEU A 28 0.852 -3.110 -6.795 1.00 0.00 C ATOM 378 CG LEU A 28 1.617 -1.869 -7.258 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.651 -1.462 -6.220 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.281 -2.123 -8.604 1.00 0.00 C ATOM 0 H LEU A 28 -1.079 -4.705 -6.535 1.00 0.00 H new ATOM 0 HA LEU A 28 0.025 -2.584 -4.882 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.549 -3.772 -6.281 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.497 -3.644 -7.677 1.00 0.00 H new ATOM 0 HG LEU A 28 0.907 -1.050 -7.374 1.00 0.00 H new ATOM 0 HD11 LEU A 28 3.186 -0.577 -6.566 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.152 -1.238 -5.277 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.358 -2.278 -6.071 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.821 -1.229 -8.918 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.979 -2.956 -8.514 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.520 -2.366 -9.345 1.00 0.00 H new ATOM 392 N ASN A 29 -1.705 -1.875 -7.621 1.00 0.00 N ATOM 393 CA ASN A 29 -2.529 -0.849 -8.250 1.00 0.00 C ATOM 394 C ASN A 29 -3.582 -0.326 -7.277 1.00 0.00 C ATOM 395 O ASN A 29 -3.919 0.858 -7.290 1.00 0.00 O ATOM 396 CB ASN A 29 -3.208 -1.406 -9.502 1.00 0.00 C ATOM 397 CG ASN A 29 -2.208 -1.849 -10.553 1.00 0.00 C ATOM 398 OD1 ASN A 29 -1.901 -3.035 -10.674 1.00 0.00 O ATOM 399 ND2 ASN A 29 -1.693 -0.894 -11.319 1.00 0.00 N ATOM 0 H ASN A 29 -1.574 -2.715 -8.185 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.880 -0.022 -8.536 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.838 -2.251 -9.225 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.863 -0.645 -9.926 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.014 -1.131 -12.043 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.976 0.077 -11.184 1.00 0.00 H new ATOM 406 N ARG A 30 -4.097 -1.216 -6.436 1.00 0.00 N ATOM 407 CA ARG A 30 -5.112 -0.845 -5.458 1.00 0.00 C ATOM 408 C ARG A 30 -4.504 -0.012 -4.333 1.00 0.00 C ATOM 409 O ARG A 30 -5.094 0.972 -3.886 1.00 0.00 O ATOM 410 CB ARG A 30 -5.775 -2.096 -4.879 1.00 0.00 C ATOM 411 CG ARG A 30 -5.005 -2.715 -3.724 1.00 0.00 C ATOM 412 CD ARG A 30 -5.817 -3.795 -3.027 1.00 0.00 C ATOM 413 NE ARG A 30 -5.019 -4.542 -2.059 1.00 0.00 N ATOM 414 CZ ARG A 30 -4.575 -4.026 -0.919 1.00 0.00 C ATOM 415 NH1 ARG A 30 -4.850 -2.767 -0.605 1.00 0.00 N ATOM 416 NH2 ARG A 30 -3.854 -4.769 -0.089 1.00 0.00 N ATOM 0 H ARG A 30 -3.828 -2.200 -6.412 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.867 -0.244 -5.965 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.779 -1.841 -4.540 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -5.885 -2.838 -5.670 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -4.073 -3.141 -4.094 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.738 -1.939 -3.006 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.667 -3.339 -2.520 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.220 -4.482 -3.771 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.790 -5.513 -2.270 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -5.404 -2.192 -1.240 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.508 -2.374 0.272 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.640 -5.738 -0.326 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.513 -4.371 0.786 1.00 0.00 H new ATOM 430 N HIS A 31 -3.321 -0.414 -3.879 1.00 0.00 N ATOM 431 CA HIS A 31 -2.633 0.295 -2.806 1.00 0.00 C ATOM 432 C HIS A 31 -2.272 1.714 -3.236 1.00 0.00 C ATOM 433 O HIS A 31 -2.452 2.667 -2.478 1.00 0.00 O ATOM 434 CB HIS A 31 -1.369 -0.462 -2.394 1.00 0.00 C ATOM 435 CG HIS A 31 -0.317 0.415 -1.788 1.00 0.00 C ATOM 436 ND1 HIS A 31 -0.323 0.791 -0.462 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.781 0.988 -2.335 1.00 0.00 C ATOM 438 CE1 HIS A 31 0.723 1.560 -0.219 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.410 1.694 -1.340 1.00 0.00 N ATOM 0 H HIS A 31 -2.819 -1.227 -4.237 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.308 0.353 -1.952 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.638 -1.240 -1.679 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.954 -0.962 -3.269 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.102 0.905 -3.363 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.974 2.004 0.733 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.268 2.234 -1.448 1.00 0.00 H new ATOM 447 N ARG A 32 -1.763 1.846 -4.457 1.00 0.00 N ATOM 448 CA ARG A 32 -1.375 3.147 -4.986 1.00 0.00 C ATOM 449 C ARG A 32 -2.537 4.133 -4.909 1.00 0.00 C ATOM 450 O ARG A 32 -2.335 5.348 -4.899 1.00 0.00 O ATOM 451 CB ARG A 32 -0.903 3.012 -6.435 1.00 0.00 C ATOM 452 CG ARG A 32 0.153 1.937 -6.633 1.00 0.00 C ATOM 453 CD ARG A 32 1.020 2.225 -7.849 1.00 0.00 C ATOM 454 NE ARG A 32 0.294 2.020 -9.100 1.00 0.00 N ATOM 455 CZ ARG A 32 0.701 2.494 -10.272 1.00 0.00 C ATOM 456 NH1 ARG A 32 1.823 3.197 -10.353 1.00 0.00 N ATOM 457 NH2 ARG A 32 -0.014 2.266 -11.366 1.00 0.00 N ATOM 0 H ARG A 32 -1.610 1.067 -5.098 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.555 3.529 -4.378 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.761 2.788 -7.069 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.502 3.969 -6.769 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.781 1.874 -5.744 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.331 0.967 -6.751 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.379 3.253 -7.803 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.898 1.579 -7.829 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.573 1.483 -9.072 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.375 3.375 -9.514 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.133 3.560 -11.254 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.877 1.726 -11.308 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.300 2.631 -12.265 1.00 0.00 H new ATOM 471 N ARG A 33 -3.755 3.602 -4.855 1.00 0.00 N ATOM 472 CA ARG A 33 -4.949 4.435 -4.781 1.00 0.00 C ATOM 473 C ARG A 33 -4.806 5.495 -3.692 1.00 0.00 C ATOM 474 O ARG A 33 -5.359 6.589 -3.801 1.00 0.00 O ATOM 475 CB ARG A 33 -6.182 3.572 -4.508 1.00 0.00 C ATOM 476 CG ARG A 33 -6.440 3.328 -3.031 1.00 0.00 C ATOM 477 CD ARG A 33 -7.784 2.653 -2.804 1.00 0.00 C ATOM 478 NE ARG A 33 -8.013 2.349 -1.394 1.00 0.00 N ATOM 479 CZ ARG A 33 -8.364 3.259 -0.493 1.00 0.00 C ATOM 480 NH1 ARG A 33 -8.527 4.525 -0.853 1.00 0.00 N ATOM 481 NH2 ARG A 33 -8.554 2.904 0.772 1.00 0.00 N ATOM 0 H ARG A 33 -3.940 2.599 -4.861 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.071 4.938 -5.740 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.056 4.054 -4.946 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.062 2.612 -5.010 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.645 2.706 -2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.413 4.276 -2.494 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -8.581 3.301 -3.169 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.830 1.732 -3.385 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.897 1.384 -1.084 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.383 4.802 -1.824 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.797 5.222 -0.159 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -8.430 1.931 1.053 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.824 3.604 1.463 1.00 0.00 H new ATOM 495 N ILE A 34 -4.060 5.162 -2.644 1.00 0.00 N ATOM 496 CA ILE A 34 -3.844 6.084 -1.536 1.00 0.00 C ATOM 497 C ILE A 34 -3.119 7.342 -2.002 1.00 0.00 C ATOM 498 O ILE A 34 -3.491 8.458 -1.636 1.00 0.00 O ATOM 499 CB ILE A 34 -3.032 5.426 -0.405 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.595 5.171 -0.863 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.692 4.128 0.035 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.759 4.428 0.156 1.00 0.00 C ATOM 0 H ILE A 34 -3.595 4.260 -2.539 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.828 6.355 -1.154 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.007 6.105 0.448 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.614 4.600 -1.791 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.118 6.126 -1.086 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.106 3.675 0.835 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.699 4.336 0.396 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.744 3.442 -0.810 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.248 4.282 -0.236 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.709 5.007 1.078 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.212 3.458 0.361 1.00 0.00 H new ATOM 514 N HIS A 35 -2.083 7.155 -2.814 1.00 0.00 N ATOM 515 CA HIS A 35 -1.307 8.276 -3.333 1.00 0.00 C ATOM 516 C HIS A 35 -2.097 9.041 -4.391 1.00 0.00 C ATOM 517 O HIS A 35 -2.285 10.253 -4.285 1.00 0.00 O ATOM 518 CB HIS A 35 0.012 7.778 -3.926 1.00 0.00 C ATOM 519 CG HIS A 35 0.734 6.804 -3.047 1.00 0.00 C ATOM 520 ND1 HIS A 35 1.120 7.097 -1.756 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.138 5.533 -3.279 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.732 6.050 -1.233 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.756 5.087 -2.137 1.00 0.00 N ATOM 0 H HIS A 35 -1.762 6.239 -3.127 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.093 8.952 -2.505 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.187 7.308 -4.889 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.661 8.633 -4.117 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.000 4.974 -4.193 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.143 5.991 -0.236 1.00 0.00 H new ATOM 0 HE2 HIS A 35 2.167 4.162 -2.008 1.00 0.00 H new