USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 168:sc= -0.37 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.14 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.4 K(o=-4.8,f=-8.8) USER MOD Set 1.4: A 35 HIS :FLIP no HD1:sc= -5.01! C(o=-7.2!,f=-4.8!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -142:sc= 0 (180deg=-0.064) USER MOD Single : A 16 ASN : amide:sc= -0.124 X(o=-0.12,f=-0.0086) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.343 X(o=-0.34,f=-0.72) USER MOD Single : A 25 ASN :FLIP amide:sc= -0.0618 F(o=-1.2,f=-0.062) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 102 N LYS A 11 -5.647 -10.407 1.175 1.00 0.00 N ATOM 103 CA LYS A 11 -6.565 -9.325 0.840 1.00 0.00 C ATOM 104 C LYS A 11 -6.169 -8.662 -0.476 1.00 0.00 C ATOM 105 O LYS A 11 -5.000 -8.641 -0.861 1.00 0.00 O ATOM 106 CB LYS A 11 -6.590 -8.283 1.961 1.00 0.00 C ATOM 107 CG LYS A 11 -7.204 -8.794 3.252 1.00 0.00 C ATOM 108 CD LYS A 11 -7.198 -7.726 4.334 1.00 0.00 C ATOM 109 CE LYS A 11 -8.456 -6.874 4.283 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.623 -7.570 4.892 1.00 0.00 N ATOM 0 HA LYS A 11 -7.562 -9.751 0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.571 -7.951 2.160 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.149 -7.411 1.623 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.228 -9.118 3.066 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.651 -9.667 3.598 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.117 -8.199 5.313 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.321 -7.090 4.214 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.280 -5.935 4.807 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.683 -6.623 3.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.461 -6.956 4.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.808 -8.454 4.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.417 -7.787 5.888 1.00 0.00 H new ATOM 124 N PRO A 12 -7.164 -8.106 -1.182 1.00 0.00 N ATOM 125 CA PRO A 12 -6.943 -7.430 -2.464 1.00 0.00 C ATOM 126 C PRO A 12 -6.189 -6.114 -2.304 1.00 0.00 C ATOM 127 O PRO A 12 -5.916 -5.420 -3.283 1.00 0.00 O ATOM 128 CB PRO A 12 -8.361 -7.174 -2.980 1.00 0.00 C ATOM 129 CG PRO A 12 -9.207 -7.130 -1.755 1.00 0.00 C ATOM 130 CD PRO A 12 -8.582 -8.093 -0.784 1.00 0.00 C ATOM 0 HA PRO A 12 -6.331 -8.028 -3.139 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.418 -6.237 -3.534 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.685 -7.965 -3.657 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.239 -6.123 -1.339 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.235 -7.415 -1.980 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.707 -7.762 0.247 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.029 -9.084 -0.857 1.00 0.00 H new ATOM 138 N TYR A 13 -5.856 -5.777 -1.063 1.00 0.00 N ATOM 139 CA TYR A 13 -5.135 -4.542 -0.774 1.00 0.00 C ATOM 140 C TYR A 13 -3.836 -4.832 -0.028 1.00 0.00 C ATOM 141 O TYR A 13 -3.810 -4.883 1.202 1.00 0.00 O ATOM 142 CB TYR A 13 -6.010 -3.597 0.051 1.00 0.00 C ATOM 143 CG TYR A 13 -7.303 -3.216 -0.635 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.360 -2.130 -1.500 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.468 -3.941 -0.416 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.539 -1.778 -2.128 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.651 -3.597 -1.041 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.682 -2.515 -1.896 1.00 0.00 C ATOM 149 OH TYR A 13 -10.859 -2.168 -2.519 1.00 0.00 O ATOM 0 H TYR A 13 -6.073 -6.341 -0.241 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.890 -4.064 -1.722 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.240 -4.069 1.006 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.445 -2.691 0.272 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.467 -1.551 -1.685 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.448 -4.788 0.254 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.566 -0.931 -2.797 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.547 -4.172 -0.861 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.568 -2.789 -2.249 1.00 0.00 H new ATOM 159 N LYS A 14 -2.758 -5.019 -0.782 1.00 0.00 N ATOM 160 CA LYS A 14 -1.453 -5.301 -0.195 1.00 0.00 C ATOM 161 C LYS A 14 -0.417 -4.281 -0.655 1.00 0.00 C ATOM 162 O LYS A 14 -0.573 -3.653 -1.703 1.00 0.00 O ATOM 163 CB LYS A 14 -0.997 -6.713 -0.571 1.00 0.00 C ATOM 164 CG LYS A 14 0.498 -6.931 -0.413 1.00 0.00 C ATOM 165 CD LYS A 14 0.900 -6.998 1.051 1.00 0.00 C ATOM 166 CE LYS A 14 0.812 -8.419 1.588 1.00 0.00 C ATOM 167 NZ LYS A 14 1.934 -9.267 1.099 1.00 0.00 N ATOM 0 H LYS A 14 -2.762 -4.980 -1.801 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.547 -5.232 0.889 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.529 -7.435 0.049 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.278 -6.913 -1.605 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.787 -7.855 -0.913 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.039 -6.121 -0.903 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.918 -6.626 1.167 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.253 -6.345 1.637 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.822 -8.397 2.678 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.137 -8.863 1.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.584 -10.226 0.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.326 -8.855 0.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.677 -9.313 1.825 1.00 0.00 H new ATOM 181 N CYS A 15 0.640 -4.121 0.133 1.00 0.00 N ATOM 182 CA CYS A 15 1.703 -3.178 -0.194 1.00 0.00 C ATOM 183 C CYS A 15 2.803 -3.858 -1.005 1.00 0.00 C ATOM 184 O CYS A 15 3.465 -4.776 -0.524 1.00 0.00 O ATOM 185 CB CYS A 15 2.293 -2.579 1.085 1.00 0.00 C ATOM 186 SG CYS A 15 3.661 -1.412 0.796 1.00 0.00 S ATOM 0 H CYS A 15 0.784 -4.633 1.004 1.00 0.00 H new ATOM 0 HA CYS A 15 1.273 -2.378 -0.797 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.502 -2.067 1.632 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.649 -3.389 1.722 1.00 0.00 H new ATOM 0 HG CYS A 15 3.918 -0.764 1.893 1.00 0.00 H new ATOM 191 N ASN A 16 2.991 -3.397 -2.237 1.00 0.00 N ATOM 192 CA ASN A 16 4.010 -3.960 -3.116 1.00 0.00 C ATOM 193 C ASN A 16 5.373 -3.333 -2.839 1.00 0.00 C ATOM 194 O ASN A 16 6.147 -3.076 -3.761 1.00 0.00 O ATOM 195 CB ASN A 16 3.626 -3.746 -4.581 1.00 0.00 C ATOM 196 CG ASN A 16 4.161 -4.839 -5.485 1.00 0.00 C ATOM 197 OD1 ASN A 16 4.889 -4.568 -6.441 1.00 0.00 O ATOM 198 ND2 ASN A 16 3.802 -6.082 -5.187 1.00 0.00 N ATOM 0 H ASN A 16 2.452 -2.636 -2.649 1.00 0.00 H new ATOM 0 HA ASN A 16 4.074 -5.030 -2.918 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.540 -3.706 -4.667 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.008 -2.782 -4.917 1.00 0.00 H new ATOM 0 HD21 ASN A 16 4.131 -6.859 -5.760 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.197 -6.260 -4.385 1.00 0.00 H new ATOM 205 N GLU A 17 5.660 -3.091 -1.564 1.00 0.00 N ATOM 206 CA GLU A 17 6.929 -2.494 -1.167 1.00 0.00 C ATOM 207 C GLU A 17 7.577 -3.294 -0.040 1.00 0.00 C ATOM 208 O GLU A 17 8.745 -3.676 -0.126 1.00 0.00 O ATOM 209 CB GLU A 17 6.721 -1.045 -0.724 1.00 0.00 C ATOM 210 CG GLU A 17 5.959 -0.203 -1.734 1.00 0.00 C ATOM 211 CD GLU A 17 6.869 0.433 -2.767 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.285 -0.274 -3.708 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.165 1.639 -2.633 1.00 0.00 O ATOM 0 H GLU A 17 5.031 -3.299 -0.789 1.00 0.00 H new ATOM 0 HA GLU A 17 7.594 -2.510 -2.030 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.182 -1.037 0.223 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.693 -0.587 -0.541 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.222 -0.827 -2.239 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.409 0.578 -1.209 1.00 0.00 H new ATOM 220 N CYS A 18 6.811 -3.543 1.017 1.00 0.00 N ATOM 221 CA CYS A 18 7.309 -4.295 2.163 1.00 0.00 C ATOM 222 C CYS A 18 6.551 -5.610 2.321 1.00 0.00 C ATOM 223 O CYS A 18 7.154 -6.673 2.463 1.00 0.00 O ATOM 224 CB CYS A 18 7.181 -3.463 3.440 1.00 0.00 C ATOM 225 SG CYS A 18 5.507 -2.809 3.737 1.00 0.00 S ATOM 0 H CYS A 18 5.843 -3.235 1.104 1.00 0.00 H new ATOM 0 HA CYS A 18 8.361 -4.521 1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.476 -4.076 4.291 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.881 -2.629 3.389 1.00 0.00 H new ATOM 0 HG CYS A 18 5.035 -2.307 2.635 1.00 0.00 H new ATOM 230 N GLY A 19 5.224 -5.529 2.294 1.00 0.00 N ATOM 231 CA GLY A 19 4.405 -6.718 2.435 1.00 0.00 C ATOM 232 C GLY A 19 3.413 -6.607 3.576 1.00 0.00 C ATOM 233 O GLY A 19 3.599 -7.211 4.632 1.00 0.00 O ATOM 0 H GLY A 19 4.702 -4.661 2.177 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.866 -6.896 1.505 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.049 -7.582 2.600 1.00 0.00 H new ATOM 237 N LYS A 20 2.355 -5.832 3.364 1.00 0.00 N ATOM 238 CA LYS A 20 1.329 -5.642 4.382 1.00 0.00 C ATOM 239 C LYS A 20 -0.031 -5.381 3.742 1.00 0.00 C ATOM 240 O LYS A 20 -0.153 -4.560 2.833 1.00 0.00 O ATOM 241 CB LYS A 20 1.703 -4.478 5.303 1.00 0.00 C ATOM 242 CG LYS A 20 2.550 -4.893 6.494 1.00 0.00 C ATOM 243 CD LYS A 20 3.355 -3.725 7.039 1.00 0.00 C ATOM 244 CE LYS A 20 4.061 -4.092 8.336 1.00 0.00 C ATOM 245 NZ LYS A 20 4.678 -2.904 8.987 1.00 0.00 N ATOM 0 H LYS A 20 2.186 -5.325 2.495 1.00 0.00 H new ATOM 0 HA LYS A 20 1.264 -6.557 4.971 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.245 -3.729 4.726 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.790 -4.004 5.664 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.906 -5.290 7.279 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.226 -5.696 6.199 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.091 -3.412 6.299 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.695 -2.875 7.211 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.348 -4.551 9.020 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.832 -4.836 8.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.149 -3.196 9.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.377 -2.480 8.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.940 -2.205 9.205 1.00 0.00 H new ATOM 259 N VAL A 21 -1.052 -6.083 4.224 1.00 0.00 N ATOM 260 CA VAL A 21 -2.403 -5.925 3.700 1.00 0.00 C ATOM 261 C VAL A 21 -3.233 -5.007 4.591 1.00 0.00 C ATOM 262 O VAL A 21 -2.914 -4.806 5.763 1.00 0.00 O ATOM 263 CB VAL A 21 -3.119 -7.283 3.573 1.00 0.00 C ATOM 264 CG1 VAL A 21 -2.432 -8.153 2.532 1.00 0.00 C ATOM 265 CG2 VAL A 21 -3.167 -7.987 4.921 1.00 0.00 C ATOM 0 H VAL A 21 -0.969 -6.767 4.977 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.308 -5.479 2.710 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.143 -7.106 3.245 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.951 -9.108 2.456 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.454 -7.650 1.565 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.397 -8.325 2.828 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -3.676 -8.945 4.813 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.152 -8.154 5.281 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.708 -7.367 5.636 1.00 0.00 H new ATOM 275 N PHE A 22 -4.301 -4.451 4.027 1.00 0.00 N ATOM 276 CA PHE A 22 -5.178 -3.553 4.769 1.00 0.00 C ATOM 277 C PHE A 22 -6.638 -3.784 4.391 1.00 0.00 C ATOM 278 O PHE A 22 -6.941 -4.537 3.465 1.00 0.00 O ATOM 279 CB PHE A 22 -4.794 -2.096 4.503 1.00 0.00 C ATOM 280 CG PHE A 22 -3.353 -1.792 4.799 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.370 -2.052 3.858 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.983 -1.246 6.017 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.043 -1.774 4.129 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.658 -0.965 6.293 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.687 -1.228 5.346 1.00 0.00 C ATOM 0 H PHE A 22 -4.580 -4.607 3.058 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.059 -3.764 5.832 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.000 -1.859 3.459 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.426 -1.446 5.108 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.643 -2.476 2.903 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.739 -1.037 6.760 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.285 -1.984 3.389 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.382 -0.541 7.247 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.349 -1.007 5.557 1.00 0.00 H new ATOM 295 N THR A 23 -7.541 -3.131 5.116 1.00 0.00 N ATOM 296 CA THR A 23 -8.969 -3.265 4.859 1.00 0.00 C ATOM 297 C THR A 23 -9.504 -2.065 4.086 1.00 0.00 C ATOM 298 O THR A 23 -10.534 -2.154 3.419 1.00 0.00 O ATOM 299 CB THR A 23 -9.764 -3.412 6.171 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.169 -3.397 5.896 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.420 -2.291 7.141 1.00 0.00 C ATOM 0 H THR A 23 -7.308 -2.504 5.886 1.00 0.00 H new ATOM 0 HA THR A 23 -9.099 -4.166 4.260 1.00 0.00 H new ATOM 0 HB THR A 23 -9.494 -4.363 6.629 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.667 -3.492 6.734 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.993 -2.416 8.060 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.355 -2.323 7.371 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.665 -1.330 6.688 1.00 0.00 H new ATOM 309 N GLN A 24 -8.797 -0.943 4.180 1.00 0.00 N ATOM 310 CA GLN A 24 -9.202 0.275 3.488 1.00 0.00 C ATOM 311 C GLN A 24 -8.104 0.756 2.546 1.00 0.00 C ATOM 312 O GLN A 24 -7.005 1.099 2.981 1.00 0.00 O ATOM 313 CB GLN A 24 -9.540 1.372 4.499 1.00 0.00 C ATOM 314 CG GLN A 24 -10.495 2.424 3.958 1.00 0.00 C ATOM 315 CD GLN A 24 -11.839 1.845 3.563 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.048 1.462 2.412 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.759 1.779 4.518 1.00 0.00 N ATOM 0 H GLN A 24 -7.942 -0.852 4.728 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.090 0.050 2.897 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.980 0.915 5.385 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -8.618 1.859 4.816 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.644 3.196 4.713 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.044 2.908 3.092 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.542 2.108 5.459 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.683 1.399 4.311 1.00 0.00 H new ATOM 326 N ASN A 25 -8.408 0.779 1.253 1.00 0.00 N ATOM 327 CA ASN A 25 -7.446 1.218 0.248 1.00 0.00 C ATOM 328 C ASN A 25 -6.675 2.443 0.732 1.00 0.00 C ATOM 329 O ASN A 25 -5.454 2.514 0.594 1.00 0.00 O ATOM 330 CB ASN A 25 -8.160 1.537 -1.067 1.00 0.00 C ATOM 331 CG ASN A 25 -7.258 2.250 -2.056 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.184 3.571 -1.944 1.00 0.00 O flip ATOM 333 ND2 ASN A 25 -6.636 1.619 -2.911 1.00 0.00 N flip ATOM 0 H ASN A 25 -9.313 0.499 0.876 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.737 0.407 0.081 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.524 0.612 -1.513 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.033 2.157 -0.862 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.723 0.604 -2.960 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.033 2.111 -3.570 1.00 0.00 H new ATOM 340 N SER A 26 -7.397 3.403 1.300 1.00 0.00 N ATOM 341 CA SER A 26 -6.782 4.627 1.801 1.00 0.00 C ATOM 342 C SER A 26 -5.646 4.306 2.768 1.00 0.00 C ATOM 343 O SER A 26 -4.505 4.723 2.563 1.00 0.00 O ATOM 344 CB SER A 26 -7.828 5.500 2.497 1.00 0.00 C ATOM 345 OG SER A 26 -7.288 6.765 2.841 1.00 0.00 O ATOM 0 H SER A 26 -8.408 3.357 1.425 1.00 0.00 H new ATOM 0 HA SER A 26 -6.371 5.173 0.952 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.689 5.634 1.842 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.187 4.997 3.395 1.00 0.00 H new ATOM 0 HG SER A 26 -7.976 7.305 3.283 1.00 0.00 H new ATOM 351 N HIS A 27 -5.967 3.563 3.823 1.00 0.00 N ATOM 352 CA HIS A 27 -4.973 3.186 4.822 1.00 0.00 C ATOM 353 C HIS A 27 -3.690 2.699 4.156 1.00 0.00 C ATOM 354 O HIS A 27 -2.587 3.030 4.594 1.00 0.00 O ATOM 355 CB HIS A 27 -5.530 2.097 5.739 1.00 0.00 C ATOM 356 CG HIS A 27 -6.447 2.619 6.802 1.00 0.00 C ATOM 357 ND1 HIS A 27 -6.735 1.923 7.957 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.142 3.779 6.880 1.00 0.00 C ATOM 359 CE1 HIS A 27 -7.567 2.631 8.699 1.00 0.00 C ATOM 360 NE2 HIS A 27 -7.830 3.762 8.068 1.00 0.00 N ATOM 0 H HIS A 27 -6.906 3.211 4.008 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.739 4.069 5.417 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.067 1.365 5.135 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.700 1.573 6.212 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.153 4.570 6.145 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.965 2.336 9.659 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.444 4.502 8.408 1.00 0.00 H new ATOM 368 N LEU A 28 -3.841 1.912 3.096 1.00 0.00 N ATOM 369 CA LEU A 28 -2.694 1.379 2.370 1.00 0.00 C ATOM 370 C LEU A 28 -1.985 2.481 1.587 1.00 0.00 C ATOM 371 O LEU A 28 -0.762 2.608 1.644 1.00 0.00 O ATOM 372 CB LEU A 28 -3.139 0.268 1.418 1.00 0.00 C ATOM 373 CG LEU A 28 -2.091 -0.219 0.417 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.985 -0.981 1.130 1.00 0.00 C ATOM 375 CD2 LEU A 28 -2.737 -1.089 -0.651 1.00 0.00 C ATOM 0 H LEU A 28 -4.746 1.629 2.721 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.995 0.967 3.098 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.466 -0.584 2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.008 0.620 0.862 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.650 0.651 -0.069 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.248 -1.320 0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.503 -0.327 1.856 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.410 -1.843 1.644 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.976 -1.426 -1.355 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.206 -1.954 -0.181 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.492 -0.511 -1.183 1.00 0.00 H new ATOM 387 N VAL A 29 -2.762 3.276 0.859 1.00 0.00 N ATOM 388 CA VAL A 29 -2.210 4.369 0.068 1.00 0.00 C ATOM 389 C VAL A 29 -1.319 5.268 0.918 1.00 0.00 C ATOM 390 O VAL A 29 -0.202 5.604 0.525 1.00 0.00 O ATOM 391 CB VAL A 29 -3.324 5.221 -0.567 1.00 0.00 C ATOM 392 CG1 VAL A 29 -2.729 6.382 -1.350 1.00 0.00 C ATOM 393 CG2 VAL A 29 -4.208 4.363 -1.459 1.00 0.00 C ATOM 0 H VAL A 29 -3.776 3.184 0.801 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.614 3.916 -0.724 1.00 0.00 H new ATOM 0 HB VAL A 29 -3.942 5.632 0.231 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -3.532 6.973 -1.791 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.143 7.010 -0.680 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -2.086 5.996 -2.141 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -4.990 4.982 -1.899 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -3.605 3.921 -2.252 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -4.664 3.570 -0.865 1.00 0.00 H new ATOM 403 N ARG A 30 -1.822 5.654 2.087 1.00 0.00 N ATOM 404 CA ARG A 30 -1.072 6.515 2.994 1.00 0.00 C ATOM 405 C ARG A 30 0.113 5.767 3.597 1.00 0.00 C ATOM 406 O ARG A 30 1.155 6.360 3.881 1.00 0.00 O ATOM 407 CB ARG A 30 -1.983 7.034 4.108 1.00 0.00 C ATOM 408 CG ARG A 30 -1.488 8.320 4.749 1.00 0.00 C ATOM 409 CD ARG A 30 -2.499 8.871 5.743 1.00 0.00 C ATOM 410 NE ARG A 30 -1.924 9.917 6.585 1.00 0.00 N ATOM 411 CZ ARG A 30 -2.651 10.815 7.240 1.00 0.00 C ATOM 412 NH1 ARG A 30 -3.973 10.796 7.150 1.00 0.00 N ATOM 413 NH2 ARG A 30 -2.055 11.736 7.986 1.00 0.00 N ATOM 0 H ARG A 30 -2.745 5.384 2.428 1.00 0.00 H new ATOM 0 HA ARG A 30 -0.692 7.361 2.422 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.981 7.201 3.702 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.076 6.267 4.877 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.541 8.134 5.256 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.295 9.063 3.975 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.357 9.271 5.203 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -2.868 8.061 6.372 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.909 9.960 6.675 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.435 10.090 6.576 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.528 11.487 7.654 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.038 11.755 8.057 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.614 12.425 8.489 1.00 0.00 H new ATOM 427 N HIS A 31 -0.053 4.463 3.792 1.00 0.00 N ATOM 428 CA HIS A 31 1.003 3.634 4.363 1.00 0.00 C ATOM 429 C HIS A 31 2.272 3.715 3.520 1.00 0.00 C ATOM 430 O HIS A 31 3.378 3.813 4.053 1.00 0.00 O ATOM 431 CB HIS A 31 0.539 2.181 4.469 1.00 0.00 C ATOM 432 CG HIS A 31 1.660 1.189 4.420 1.00 0.00 C ATOM 433 ND1 HIS A 31 2.431 0.871 5.519 1.00 0.00 N ATOM 434 CD2 HIS A 31 2.138 0.443 3.398 1.00 0.00 C ATOM 435 CE1 HIS A 31 3.335 -0.028 5.173 1.00 0.00 C ATOM 436 NE2 HIS A 31 3.179 -0.305 3.891 1.00 0.00 N ATOM 0 H HIS A 31 -0.909 3.957 3.563 1.00 0.00 H new ATOM 0 HA HIS A 31 1.226 4.010 5.362 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.010 2.051 5.402 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.157 1.970 3.657 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.320 1.268 6.452 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.770 0.437 2.383 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.076 -0.463 5.827 1.00 0.00 H new ATOM 444 N ARG A 32 2.105 3.673 2.202 1.00 0.00 N ATOM 445 CA ARG A 32 3.237 3.740 1.286 1.00 0.00 C ATOM 446 C ARG A 32 4.079 4.985 1.551 1.00 0.00 C ATOM 447 O ARG A 32 5.204 5.100 1.068 1.00 0.00 O ATOM 448 CB ARG A 32 2.748 3.741 -0.164 1.00 0.00 C ATOM 449 CG ARG A 32 2.426 2.355 -0.699 1.00 0.00 C ATOM 450 CD ARG A 32 1.456 2.421 -1.868 1.00 0.00 C ATOM 451 NE ARG A 32 2.027 3.122 -3.014 1.00 0.00 N ATOM 452 CZ ARG A 32 1.399 3.263 -4.176 1.00 0.00 C ATOM 453 NH1 ARG A 32 0.187 2.754 -4.345 1.00 0.00 N ATOM 454 NH2 ARG A 32 1.984 3.915 -5.173 1.00 0.00 N ATOM 0 H ARG A 32 1.197 3.593 1.745 1.00 0.00 H new ATOM 0 HA ARG A 32 3.859 2.860 1.452 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.858 4.366 -0.238 1.00 0.00 H new ATOM 0 HB3 ARG A 32 3.511 4.197 -0.795 1.00 0.00 H new ATOM 0 HG2 ARG A 32 3.346 1.863 -1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.997 1.747 0.097 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.176 1.410 -2.164 1.00 0.00 H new ATOM 0 HD3 ARG A 32 0.542 2.925 -1.553 1.00 0.00 H new ATOM 0 HE ARG A 32 2.959 3.525 -2.917 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.266 2.252 -3.581 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.292 2.864 -5.239 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.917 4.308 -5.047 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.501 4.023 -6.065 1.00 0.00 H new ATOM 468 N GLY A 33 3.523 5.915 2.321 1.00 0.00 N ATOM 469 CA GLY A 33 4.236 7.140 2.636 1.00 0.00 C ATOM 470 C GLY A 33 5.554 6.879 3.338 1.00 0.00 C ATOM 471 O GLY A 33 6.520 7.619 3.152 1.00 0.00 O ATOM 0 H GLY A 33 2.592 5.843 2.732 1.00 0.00 H new ATOM 0 HA2 GLY A 33 4.421 7.696 1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.609 7.769 3.268 1.00 0.00 H new ATOM 475 N ILE A 34 5.593 5.826 4.148 1.00 0.00 N ATOM 476 CA ILE A 34 6.802 5.471 4.881 1.00 0.00 C ATOM 477 C ILE A 34 7.943 5.135 3.927 1.00 0.00 C ATOM 478 O ILE A 34 9.117 5.298 4.264 1.00 0.00 O ATOM 479 CB ILE A 34 6.561 4.273 5.818 1.00 0.00 C ATOM 480 CG1 ILE A 34 6.339 2.997 5.004 1.00 0.00 C ATOM 481 CG2 ILE A 34 5.370 4.543 6.726 1.00 0.00 C ATOM 482 CD1 ILE A 34 6.575 1.728 5.792 1.00 0.00 C ATOM 0 H ILE A 34 4.802 5.204 4.313 1.00 0.00 H new ATOM 0 HA ILE A 34 7.075 6.340 5.480 1.00 0.00 H new ATOM 0 HB ILE A 34 7.444 4.134 6.441 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.318 2.993 4.622 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.003 3.007 4.140 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.212 3.687 7.383 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.565 5.431 7.327 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.479 4.704 6.119 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.399 0.864 5.151 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.604 1.709 6.152 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.893 1.695 6.641 1.00 0.00 H new ATOM 494 N HIS A 35 7.592 4.665 2.734 1.00 0.00 N ATOM 495 CA HIS A 35 8.587 4.308 1.730 1.00 0.00 C ATOM 496 C HIS A 35 9.083 5.547 0.991 1.00 0.00 C ATOM 497 O HIS A 35 10.288 5.770 0.868 1.00 0.00 O ATOM 498 CB HIS A 35 8.001 3.307 0.734 1.00 0.00 C ATOM 499 CG HIS A 35 7.490 2.053 1.375 1.00 0.00 C ATOM 500 ND1 HIS A 35 6.369 1.822 2.097 1.00 0.00 N flip ATOM 501 CD2 HIS A 35 8.159 0.849 1.312 1.00 0.00 C flip ATOM 502 CE1 HIS A 35 6.380 0.496 2.453 1.00 0.00 C flip ATOM 503 NE2 HIS A 35 7.470 -0.069 1.966 1.00 0.00 N flip ATOM 0 H HIS A 35 6.626 4.523 2.439 1.00 0.00 H new ATOM 0 HA HIS A 35 9.433 3.848 2.241 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.187 3.784 0.188 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.765 3.046 0.002 1.00 0.00 H new ATOM 0 HD2 HIS A 35 9.099 0.683 0.807 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.621 -0.004 3.036 1.00 0.00 H new ATOM 0 HE2 HIS A 35 7.735 -1.048 2.076 1.00 0.00 H new