USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 196 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 22 ASN : amide:sc= 0.16 K(o=0.72,f=-3.4!) USER MOD Set 1.2: A 24 CYS SG : rot 162:sc= 0.557 USER MOD Single : A 15 LYS NZ :NH3+ 169:sc= 0.489 (180deg=0.357) USER MOD Single : A 18 LYS NZ :NH3+ 134:sc= 0.727 (180deg=-0.366) USER MOD Single : A 19 THR OG1 : rot 88:sc= 1.06 USER MOD Single : A 20 TYR OH : rot 173:sc= 1.27 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS :FLIP no HD1:sc= 0 F(o=-0.88,f=0) USER MOD ----------------------------------------------------------------- ATOM 131 N ASP A 10 -3.072 -6.756 -0.655 1.00 25.00 N ATOM 132 CA ASP A 10 -2.238 -6.311 -1.765 1.00 25.00 C ATOM 133 C ASP A 10 -1.053 -5.560 -1.180 1.00 25.00 C ATOM 134 O ASP A 10 -1.002 -4.324 -1.235 1.00 25.00 O ATOM 135 CB ASP A 10 -3.053 -5.385 -2.678 1.00 25.00 C ATOM 136 CG ASP A 10 -2.254 -4.872 -3.843 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.336 -5.682 -4.244 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.440 -3.803 -4.356 1.00 25.00 O ATOM 0 HA ASP A 10 -1.892 -7.159 -2.355 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -3.925 -5.923 -3.049 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.423 -4.541 -2.096 1.00 25.00 H new ATOM 143 N PRO A 11 -0.103 -6.295 -0.576 1.00 25.00 N ATOM 144 CA PRO A 11 0.983 -5.574 0.079 1.00 25.00 C ATOM 145 C PRO A 11 1.871 -4.852 -0.902 1.00 25.00 C ATOM 146 O PRO A 11 2.192 -5.359 -1.982 1.00 25.00 O ATOM 147 CB PRO A 11 1.732 -6.675 0.830 1.00 25.00 C ATOM 148 CG PRO A 11 1.434 -7.919 0.068 1.00 25.00 C ATOM 149 CD PRO A 11 0.014 -7.748 -0.371 1.00 25.00 C ATOM 0 HA PRO A 11 0.622 -4.782 0.735 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.803 -6.476 0.861 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.392 -6.752 1.863 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.103 -8.034 -0.784 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.555 -8.806 0.690 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.194 -8.302 -1.287 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.686 -8.106 0.384 1.00 25.00 H new ATOM 157 N VAL A 12 2.243 -3.647 -0.522 1.00 25.00 N ATOM 158 CA VAL A 12 3.106 -2.795 -1.320 1.00 25.00 C ATOM 159 C VAL A 12 3.996 -2.092 -0.316 1.00 25.00 C ATOM 160 O VAL A 12 3.661 -2.029 0.867 1.00 25.00 O ATOM 161 CB VAL A 12 2.289 -1.756 -2.155 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.500 -2.458 -3.274 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.313 -0.971 -1.263 1.00 25.00 C ATOM 0 H VAL A 12 1.952 -3.225 0.360 1.00 25.00 H new ATOM 0 HA VAL A 12 3.674 -3.376 -2.047 1.00 25.00 H new ATOM 0 HB VAL A 12 3.002 -1.060 -2.596 1.00 25.00 H new ATOM 0 HG11 VAL A 12 0.938 -1.717 -3.843 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.192 -2.976 -3.937 1.00 25.00 H new ATOM 0 HG13 VAL A 12 0.809 -3.178 -2.835 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.759 -0.256 -1.871 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.616 -1.663 -0.790 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.872 -0.437 -0.494 1.00 25.00 H new ATOM 173 N CYS A 13 5.114 -1.558 -0.771 1.00 25.00 N ATOM 174 CA CYS A 13 6.027 -0.840 0.108 1.00 25.00 C ATOM 175 C CYS A 13 6.290 0.533 -0.481 1.00 25.00 C ATOM 176 O CYS A 13 6.639 0.653 -1.664 1.00 25.00 O ATOM 177 CB CYS A 13 7.328 -1.614 0.253 1.00 25.00 C ATOM 178 SG CYS A 13 7.799 -1.941 1.975 1.00 25.00 S ATOM 0 H CYS A 13 5.415 -1.606 -1.744 1.00 25.00 H new ATOM 0 HA CYS A 13 5.583 -0.733 1.098 1.00 25.00 H new ATOM 0 HB2 CYS A 13 7.236 -2.563 -0.275 1.00 25.00 H new ATOM 0 HB3 CYS A 13 8.128 -1.055 -0.233 1.00 25.00 H new ATOM 183 N GLY A 14 6.097 1.567 0.320 1.00 25.00 N ATOM 184 CA GLY A 14 6.250 2.928 -0.164 1.00 25.00 C ATOM 185 C GLY A 14 7.693 3.385 -0.245 1.00 25.00 C ATOM 186 O GLY A 14 8.616 2.667 0.146 1.00 25.00 O ATOM 0 H GLY A 14 5.836 1.491 1.303 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.797 3.006 -1.152 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.700 3.602 0.493 1.00 25.00 H new ATOM 190 N LYS A 15 7.897 4.603 -0.733 1.00 25.00 N ATOM 191 CA LYS A 15 9.242 5.204 -0.802 1.00 25.00 C ATOM 192 C LYS A 15 9.741 5.564 0.590 1.00 25.00 C ATOM 193 O LYS A 15 10.913 5.838 0.785 1.00 25.00 O ATOM 194 CB LYS A 15 9.243 6.461 -1.681 1.00 25.00 C ATOM 195 CG LYS A 15 8.906 6.183 -3.148 1.00 25.00 C ATOM 196 CD LYS A 15 9.164 7.393 -4.049 1.00 25.00 C ATOM 197 CE LYS A 15 10.662 7.612 -4.316 1.00 25.00 C ATOM 198 NZ LYS A 15 11.270 6.472 -5.095 1.00 25.00 N ATOM 0 H LYS A 15 7.153 5.202 -1.090 1.00 25.00 H new ATOM 0 HA LYS A 15 9.908 4.464 -1.245 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.523 7.175 -1.280 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.224 6.932 -1.625 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.499 5.339 -3.500 1.00 25.00 H new ATOM 0 HG3 LYS A 15 7.859 5.892 -3.228 1.00 25.00 H new ATOM 0 HD2 LYS A 15 8.645 7.255 -4.997 1.00 25.00 H new ATOM 0 HD3 LYS A 15 8.746 8.286 -3.584 1.00 25.00 H new ATOM 0 HE2 LYS A 15 10.800 8.542 -4.868 1.00 25.00 H new ATOM 0 HE3 LYS A 15 11.187 7.723 -3.367 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 12.223 6.739 -5.414 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 11.331 5.630 -4.488 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 10.675 6.260 -5.921 1.00 25.00 H new ATOM 212 N ASP A 16 8.833 5.522 1.547 1.00 25.00 N ATOM 213 CA ASP A 16 9.131 5.762 2.957 1.00 25.00 C ATOM 214 C ASP A 16 9.671 4.500 3.631 1.00 25.00 C ATOM 215 O ASP A 16 10.028 4.524 4.809 1.00 25.00 O ATOM 216 CB ASP A 16 7.860 6.219 3.690 1.00 25.00 C ATOM 217 CG ASP A 16 6.747 5.160 3.684 1.00 25.00 C ATOM 218 OD1 ASP A 16 6.803 4.189 2.888 1.00 25.00 O ATOM 219 OD2 ASP A 16 5.791 5.326 4.456 1.00 25.00 O ATOM 0 H ASP A 16 7.850 5.317 1.369 1.00 25.00 H new ATOM 0 HA ASP A 16 9.893 6.540 3.010 1.00 25.00 H new ATOM 0 HB2 ASP A 16 8.112 6.467 4.721 1.00 25.00 H new ATOM 0 HB3 ASP A 16 7.488 7.132 3.225 1.00 25.00 H new ATOM 224 N GLY A 17 9.718 3.401 2.888 1.00 25.00 N ATOM 225 CA GLY A 17 10.237 2.154 3.422 1.00 25.00 C ATOM 226 C GLY A 17 9.251 1.406 4.296 1.00 25.00 C ATOM 227 O GLY A 17 9.654 0.555 5.078 1.00 25.00 O ATOM 0 H GLY A 17 9.404 3.350 1.919 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.535 1.511 2.594 1.00 25.00 H new ATOM 0 HA3 GLY A 17 11.136 2.364 4.002 1.00 25.00 H new ATOM 231 N LYS A 18 7.968 1.740 4.217 1.00 25.00 N ATOM 232 CA LYS A 18 6.963 1.083 5.059 1.00 25.00 C ATOM 233 C LYS A 18 6.059 0.195 4.227 1.00 25.00 C ATOM 234 O LYS A 18 5.678 0.549 3.109 1.00 25.00 O ATOM 235 CB LYS A 18 6.113 2.123 5.802 1.00 25.00 C ATOM 236 CG LYS A 18 6.917 3.169 6.586 1.00 25.00 C ATOM 237 CD LYS A 18 7.726 2.582 7.749 1.00 25.00 C ATOM 238 CE LYS A 18 9.196 3.005 7.673 1.00 25.00 C ATOM 239 NZ LYS A 18 9.357 4.499 7.630 1.00 25.00 N ATOM 0 H LYS A 18 7.598 2.452 3.588 1.00 25.00 H new ATOM 0 HA LYS A 18 7.492 0.468 5.787 1.00 25.00 H new ATOM 0 HB2 LYS A 18 5.481 2.638 5.079 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.449 1.603 6.493 1.00 25.00 H new ATOM 0 HG2 LYS A 18 7.597 3.678 5.903 1.00 25.00 H new ATOM 0 HG3 LYS A 18 6.233 3.923 6.975 1.00 25.00 H new ATOM 0 HD2 LYS A 18 7.299 2.913 8.696 1.00 25.00 H new ATOM 0 HD3 LYS A 18 7.657 1.494 7.731 1.00 25.00 H new ATOM 0 HE2 LYS A 18 9.731 2.609 8.536 1.00 25.00 H new ATOM 0 HE3 LYS A 18 9.653 2.567 6.786 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 10.102 4.787 8.296 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 9.620 4.792 6.668 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 8.460 4.953 7.897 1.00 25.00 H new ATOM 253 N THR A 19 5.710 -0.952 4.788 1.00 25.00 N ATOM 254 CA THR A 19 4.776 -1.877 4.154 1.00 25.00 C ATOM 255 C THR A 19 3.365 -1.410 4.449 1.00 25.00 C ATOM 256 O THR A 19 3.017 -1.151 5.599 1.00 25.00 O ATOM 257 CB THR A 19 4.942 -3.318 4.712 1.00 25.00 C ATOM 258 OG1 THR A 19 6.156 -3.881 4.215 1.00 25.00 O ATOM 259 CG2 THR A 19 3.802 -4.234 4.279 1.00 25.00 C ATOM 0 H THR A 19 6.063 -1.269 5.691 1.00 25.00 H new ATOM 0 HA THR A 19 4.976 -1.893 3.083 1.00 25.00 H new ATOM 0 HB THR A 19 4.946 -3.244 5.799 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.896 -3.642 4.812 1.00 25.00 H new ATOM 0 HG21 THR A 19 3.959 -5.231 4.692 1.00 25.00 H new ATOM 0 HG22 THR A 19 2.856 -3.835 4.644 1.00 25.00 H new ATOM 0 HG23 THR A 19 3.775 -4.292 3.191 1.00 25.00 H new ATOM 267 N TYR A 20 2.543 -1.354 3.416 1.00 25.00 N ATOM 268 CA TYR A 20 1.131 -1.054 3.567 1.00 25.00 C ATOM 269 C TYR A 20 0.378 -2.300 3.142 1.00 25.00 C ATOM 270 O TYR A 20 0.751 -2.941 2.164 1.00 25.00 O ATOM 271 CB TYR A 20 0.772 0.148 2.703 1.00 25.00 C ATOM 272 CG TYR A 20 1.396 1.415 3.235 1.00 25.00 C ATOM 273 CD1 TYR A 20 0.718 2.191 4.188 1.00 25.00 C ATOM 274 CD2 TYR A 20 2.681 1.831 2.819 1.00 25.00 C ATOM 275 CE1 TYR A 20 1.308 3.365 4.727 1.00 25.00 C ATOM 276 CE2 TYR A 20 3.277 3.006 3.358 1.00 25.00 C ATOM 277 CZ TYR A 20 2.586 3.757 4.312 1.00 25.00 C ATOM 278 OH TYR A 20 3.149 4.880 4.861 1.00 25.00 O ATOM 0 H TYR A 20 2.835 -1.515 2.452 1.00 25.00 H new ATOM 0 HA TYR A 20 0.871 -0.796 4.594 1.00 25.00 H new ATOM 0 HB2 TYR A 20 1.109 -0.024 1.681 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.311 0.262 2.667 1.00 25.00 H new ATOM 0 HD1 TYR A 20 -0.266 1.891 4.516 1.00 25.00 H new ATOM 0 HD2 TYR A 20 3.217 1.250 2.083 1.00 25.00 H new ATOM 0 HE1 TYR A 20 0.771 3.954 5.456 1.00 25.00 H new ATOM 0 HE2 TYR A 20 4.259 3.315 3.031 1.00 25.00 H new ATOM 0 HH TYR A 20 4.077 4.962 4.558 1.00 25.00 H new ATOM 288 N SER A 21 -0.648 -2.665 3.899 1.00 25.00 N ATOM 289 CA SER A 21 -1.367 -3.917 3.667 1.00 25.00 C ATOM 290 C SER A 21 -2.082 -3.939 2.328 1.00 25.00 C ATOM 291 O SER A 21 -1.925 -4.866 1.546 1.00 25.00 O ATOM 292 CB SER A 21 -2.383 -4.139 4.786 1.00 25.00 C ATOM 293 OG SER A 21 -1.766 -3.938 6.045 1.00 25.00 O ATOM 0 H SER A 21 -1.004 -2.114 4.680 1.00 25.00 H new ATOM 0 HA SER A 21 -0.627 -4.717 3.657 1.00 25.00 H new ATOM 0 HB2 SER A 21 -3.222 -3.453 4.669 1.00 25.00 H new ATOM 0 HB3 SER A 21 -2.787 -5.150 4.727 1.00 25.00 H new ATOM 0 HG SER A 21 -2.423 -4.080 6.758 1.00 25.00 H new ATOM 299 N ASN A 22 -2.934 -2.952 2.101 1.00 25.00 N ATOM 300 CA ASN A 22 -3.536 -2.734 0.790 1.00 25.00 C ATOM 301 C ASN A 22 -3.036 -1.409 0.207 1.00 25.00 C ATOM 302 O ASN A 22 -2.645 -0.482 0.948 1.00 25.00 O ATOM 303 CB ASN A 22 -5.087 -2.883 0.761 1.00 25.00 C ATOM 304 CG ASN A 22 -5.773 -2.558 2.074 1.00 25.00 C ATOM 305 OD1 ASN A 22 -5.453 -3.091 3.128 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.779 -1.743 1.997 1.00 25.00 N ATOM 0 H ASN A 22 -3.228 -2.283 2.812 1.00 25.00 H new ATOM 0 HA ASN A 22 -3.202 -3.542 0.139 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.488 -2.231 -0.015 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.336 -3.906 0.478 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -7.328 -1.531 2.830 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -7.021 -1.314 1.104 1.00 25.00 H new ATOM 313 N LEU A 23 -3.135 -1.288 -1.110 1.00 25.00 N ATOM 314 CA LEU A 23 -2.761 -0.066 -1.826 1.00 25.00 C ATOM 315 C LEU A 23 -3.537 1.157 -1.320 1.00 25.00 C ATOM 316 O LEU A 23 -3.059 2.280 -1.394 1.00 25.00 O ATOM 317 CB LEU A 23 -3.027 -0.266 -3.325 1.00 25.00 C ATOM 318 CG LEU A 23 -2.504 0.818 -4.286 1.00 25.00 C ATOM 319 CD1 LEU A 23 -0.976 0.862 -4.307 1.00 25.00 C ATOM 320 CD2 LEU A 23 -3.027 0.542 -5.691 1.00 25.00 C ATOM 0 H LEU A 23 -3.477 -2.033 -1.717 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.703 0.124 -1.647 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -2.589 -1.219 -3.621 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -4.104 -0.352 -3.468 1.00 25.00 H new ATOM 0 HG LEU A 23 -2.862 1.785 -3.934 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -0.644 1.639 -4.996 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.605 1.082 -3.306 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.589 -0.103 -4.634 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -2.658 1.308 -6.373 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -2.680 -0.437 -6.023 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -4.117 0.557 -5.683 1.00 25.00 H new ATOM 332 N CYS A 24 -4.710 0.930 -0.744 1.00 25.00 N ATOM 333 CA CYS A 24 -5.500 2.018 -0.178 1.00 25.00 C ATOM 334 C CYS A 24 -4.742 2.777 0.902 1.00 25.00 C ATOM 335 O CYS A 24 -4.801 4.001 0.958 1.00 25.00 O ATOM 336 CB CYS A 24 -6.775 1.478 0.452 1.00 25.00 C ATOM 337 SG CYS A 24 -7.657 0.288 -0.589 1.00 25.00 S ATOM 0 H CYS A 24 -5.135 0.007 -0.656 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.726 2.693 -1.003 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -6.527 1.003 1.401 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -7.439 2.312 0.677 1.00 25.00 H new ATOM 0 HG CYS A 24 -8.487 -0.396 0.141 1.00 25.00 H new ATOM 342 N TRP A 25 -4.052 2.059 1.776 1.00 25.00 N ATOM 343 CA TRP A 25 -3.344 2.705 2.873 1.00 25.00 C ATOM 344 C TRP A 25 -2.106 3.401 2.345 1.00 25.00 C ATOM 345 O TRP A 25 -1.748 4.467 2.819 1.00 25.00 O ATOM 346 CB TRP A 25 -2.955 1.695 3.950 1.00 25.00 C ATOM 347 CG TRP A 25 -4.111 0.894 4.453 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.223 -0.452 4.457 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.339 1.381 5.038 1.00 25.00 C ATOM 350 NE1 TRP A 25 -5.413 -0.859 4.977 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.137 0.238 5.342 1.00 25.00 C ATOM 352 CE3 TRP A 25 -5.849 2.662 5.331 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.420 0.343 5.914 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -7.142 2.772 5.908 1.00 25.00 C ATOM 355 CH2 TRP A 25 -7.913 1.606 6.191 1.00 25.00 C ATOM 0 H TRP A 25 -3.967 1.043 1.749 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.011 3.440 3.324 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.200 1.019 3.549 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.497 2.224 4.786 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -3.460 -1.124 4.092 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -5.715 -1.828 5.078 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -5.266 3.546 5.120 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -8.004 -0.539 6.131 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -7.545 3.748 6.135 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -8.895 1.710 6.628 1.00 25.00 H new ATOM 366 N LEU A 26 -1.495 2.824 1.316 1.00 25.00 N ATOM 367 CA LEU A 26 -0.336 3.456 0.676 1.00 25.00 C ATOM 368 C LEU A 26 -0.761 4.813 0.098 1.00 25.00 C ATOM 369 O LEU A 26 -0.103 5.835 0.306 1.00 25.00 O ATOM 370 CB LEU A 26 0.213 2.520 -0.420 1.00 25.00 C ATOM 371 CG LEU A 26 1.447 2.894 -1.269 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.063 3.779 -2.453 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.541 3.551 -0.456 1.00 25.00 C ATOM 0 H LEU A 26 -1.774 1.932 0.908 1.00 25.00 H new ATOM 0 HA LEU A 26 0.458 3.628 1.403 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.439 1.569 0.062 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.605 2.337 -1.117 1.00 25.00 H new ATOM 0 HG LEU A 26 1.846 1.954 -1.649 1.00 25.00 H new ATOM 0 HD11 LEU A 26 1.955 4.023 -3.029 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.354 3.248 -3.089 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.605 4.698 -2.087 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.383 3.791 -1.106 1.00 25.00 H new ATOM 0 HD22 LEU A 26 2.159 4.466 -0.004 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.871 2.869 0.328 1.00 25.00 H new ATOM 385 N ASN A 27 -1.897 4.819 -0.586 1.00 25.00 N ATOM 386 CA ASN A 27 -2.432 6.039 -1.187 1.00 25.00 C ATOM 387 C ASN A 27 -2.825 7.075 -0.135 1.00 25.00 C ATOM 388 O ASN A 27 -2.585 8.257 -0.306 1.00 25.00 O ATOM 389 CB ASN A 27 -3.664 5.700 -2.028 1.00 25.00 C ATOM 390 CG ASN A 27 -4.137 6.873 -2.846 1.00 25.00 C ATOM 391 OD1 ASN A 27 -3.428 7.368 -3.696 1.00 25.00 O ATOM 392 ND2 ASN A 27 -5.342 7.312 -2.600 1.00 25.00 N ATOM 0 H ASN A 27 -2.470 3.990 -0.740 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.645 6.466 -1.808 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -3.430 4.867 -2.692 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.469 5.369 -1.372 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -5.717 8.098 -3.131 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -5.908 6.869 -1.877 1.00 25.00 H new ATOM 399 N GLU A 28 -3.438 6.626 0.952 1.00 25.00 N ATOM 400 CA GLU A 28 -3.881 7.533 2.016 1.00 25.00 C ATOM 401 C GLU A 28 -2.704 8.161 2.755 1.00 25.00 C ATOM 402 O GLU A 28 -2.794 9.291 3.215 1.00 25.00 O ATOM 403 CB GLU A 28 -4.770 6.782 3.009 1.00 25.00 C ATOM 404 CG GLU A 28 -6.184 6.564 2.488 1.00 25.00 C ATOM 405 CD GLU A 28 -6.929 5.524 3.268 1.00 25.00 C ATOM 406 OE1 GLU A 28 -6.756 4.327 2.811 1.00 25.00 O ATOM 407 OE2 GLU A 28 -7.631 5.770 4.203 1.00 25.00 O ATOM 0 H GLU A 28 -3.642 5.642 1.125 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.448 8.336 1.546 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.318 5.816 3.235 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -4.814 7.340 3.944 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -6.732 7.505 2.528 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -6.140 6.266 1.441 1.00 25.00 H new ATOM 414 N ALA A 29 -1.596 7.439 2.842 1.00 25.00 N ATOM 415 CA ALA A 29 -0.390 7.964 3.472 1.00 25.00 C ATOM 416 C ALA A 29 0.323 8.948 2.528 1.00 25.00 C ATOM 417 O ALA A 29 1.184 9.715 2.950 1.00 25.00 O ATOM 418 CB ALA A 29 0.529 6.812 3.855 1.00 25.00 C ATOM 0 H ALA A 29 -1.506 6.488 2.485 1.00 25.00 H new ATOM 0 HA ALA A 29 -0.663 8.507 4.376 1.00 25.00 H new ATOM 0 HB1 ALA A 29 1.430 7.206 4.326 1.00 25.00 H new ATOM 0 HB2 ALA A 29 0.014 6.152 4.553 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.802 6.252 2.961 1.00 25.00 H new ATOM 424 N GLY A 30 -0.058 8.930 1.256 1.00 25.00 N ATOM 425 CA GLY A 30 0.467 9.884 0.291 1.00 25.00 C ATOM 426 C GLY A 30 1.858 9.558 -0.208 1.00 25.00 C ATOM 427 O GLY A 30 2.542 10.411 -0.774 1.00 25.00 O ATOM 0 H GLY A 30 -0.728 8.265 0.871 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.211 9.932 -0.561 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.479 10.875 0.745 1.00 25.00 H new ATOM 431 N VAL A 31 2.299 8.329 0.002 1.00 25.00 N ATOM 432 CA VAL A 31 3.629 7.924 -0.417 1.00 25.00 C ATOM 433 C VAL A 31 3.549 7.296 -1.788 1.00 25.00 C ATOM 434 O VAL A 31 2.634 6.545 -2.089 1.00 25.00 O ATOM 435 CB VAL A 31 4.269 6.870 0.530 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.761 7.145 0.680 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.596 6.863 1.900 1.00 25.00 C ATOM 0 H VAL A 31 1.756 7.596 0.459 1.00 25.00 H new ATOM 0 HA VAL A 31 4.244 8.824 -0.406 1.00 25.00 H new ATOM 0 HB VAL A 31 4.124 5.886 0.084 1.00 25.00 H new ATOM 0 HG11 VAL A 31 6.203 6.403 1.345 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.241 7.089 -0.297 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.907 8.140 1.099 1.00 25.00 H new ATOM 0 HG21 VAL A 31 4.070 6.114 2.534 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.698 7.846 2.361 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.539 6.624 1.785 1.00 25.00 H new ATOM 447 N GLY A 32 4.554 7.553 -2.601 1.00 25.00 N ATOM 448 CA GLY A 32 4.659 6.859 -3.868 1.00 25.00 C ATOM 449 C GLY A 32 5.037 5.414 -3.594 1.00 25.00 C ATOM 450 O GLY A 32 5.688 5.119 -2.587 1.00 25.00 O ATOM 0 H GLY A 32 5.298 8.225 -2.412 1.00 25.00 H new ATOM 0 HA2 GLY A 32 3.713 6.908 -4.406 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.410 7.334 -4.499 1.00 25.00 H new ATOM 454 N LEU A 33 4.651 4.512 -4.481 1.00 25.00 N ATOM 455 CA LEU A 33 5.008 3.101 -4.352 1.00 25.00 C ATOM 456 C LEU A 33 6.476 2.945 -4.748 1.00 25.00 C ATOM 457 O LEU A 33 6.920 3.546 -5.722 1.00 25.00 O ATOM 458 CB LEU A 33 4.104 2.266 -5.275 1.00 25.00 C ATOM 459 CG LEU A 33 4.263 0.734 -5.249 1.00 25.00 C ATOM 460 CD1 LEU A 33 2.909 0.093 -5.524 1.00 25.00 C ATOM 461 CD2 LEU A 33 5.270 0.228 -6.293 1.00 25.00 C ATOM 0 H LEU A 33 4.088 4.729 -5.303 1.00 25.00 H new ATOM 0 HA LEU A 33 4.869 2.754 -3.328 1.00 25.00 H new ATOM 0 HB2 LEU A 33 3.068 2.499 -5.028 1.00 25.00 H new ATOM 0 HB3 LEU A 33 4.270 2.602 -6.299 1.00 25.00 H new ATOM 0 HG LEU A 33 4.641 0.460 -4.264 1.00 25.00 H new ATOM 0 HD11 LEU A 33 3.010 -0.992 -5.508 1.00 25.00 H new ATOM 0 HD12 LEU A 33 2.198 0.403 -4.758 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.549 0.409 -6.503 1.00 25.00 H new ATOM 0 HD21 LEU A 33 5.343 -0.858 -6.231 1.00 25.00 H new ATOM 0 HD22 LEU A 33 4.934 0.513 -7.290 1.00 25.00 H new ATOM 0 HD23 LEU A 33 6.248 0.669 -6.099 1.00 25.00 H new ATOM 473 N ASP A 34 7.224 2.130 -4.013 1.00 25.00 N ATOM 474 CA ASP A 34 8.616 1.841 -4.374 1.00 25.00 C ATOM 475 C ASP A 34 8.805 0.361 -4.672 1.00 25.00 C ATOM 476 O ASP A 34 9.375 -0.001 -5.695 1.00 25.00 O ATOM 477 CB ASP A 34 9.573 2.267 -3.263 1.00 25.00 C ATOM 478 CG ASP A 34 10.945 2.576 -3.783 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.716 1.549 -3.852 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.304 3.678 -4.120 1.00 25.00 O ATOM 0 H ASP A 34 6.898 1.659 -3.169 1.00 25.00 H new ATOM 0 HA ASP A 34 8.845 2.415 -5.272 1.00 25.00 H new ATOM 0 HB2 ASP A 34 9.172 3.145 -2.758 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.639 1.473 -2.519 1.00 25.00 H new ATOM 485 N HIS A 35 8.343 -0.499 -3.773 1.00 25.00 N ATOM 486 CA HIS A 35 8.379 -1.943 -4.006 1.00 25.00 C ATOM 487 C HIS A 35 6.966 -2.475 -4.169 1.00 25.00 C ATOM 488 O HIS A 35 6.039 -1.966 -3.542 1.00 25.00 O ATOM 489 CB HIS A 35 9.078 -2.669 -2.863 1.00 25.00 C ATOM 490 CG HIS A 35 10.359 -2.023 -2.439 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.703 -1.383 -1.296 1.00 25.00 N flip ATOM 492 CD2 HIS A 35 11.507 -1.971 -3.233 1.00 25.00 C flip ATOM 493 CE1 HIS A 35 11.997 -0.983 -1.393 1.00 25.00 C flip ATOM 494 NE2 HIS A 35 12.460 -1.338 -2.560 1.00 25.00 N flip ATOM 0 H HIS A 35 7.939 -0.226 -2.877 1.00 25.00 H new ATOM 0 HA HIS A 35 8.945 -2.126 -4.920 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.404 -2.717 -2.008 1.00 25.00 H new ATOM 0 HB3 HIS A 35 9.281 -3.696 -3.166 1.00 25.00 H new ATOM 0 HD2 HIS A 35 11.603 -2.378 -4.229 1.00 25.00 H new ATOM 0 HE1 HIS A 35 12.552 -0.457 -0.630 1.00 25.00 H new ATOM 0 HE2 HIS A 35 13.404 -1.158 -2.901 1.00 25.00 H new ATOM 502 N GLU A 36 6.820 -3.555 -4.915 1.00 25.00 N ATOM 503 CA GLU A 36 5.578 -4.316 -4.911 1.00 25.00 C ATOM 504 C GLU A 36 5.848 -5.400 -3.882 1.00 25.00 C ATOM 505 O GLU A 36 6.994 -5.823 -3.738 1.00 25.00 O ATOM 506 CB GLU A 36 5.290 -4.932 -6.279 1.00 25.00 C ATOM 507 CG GLU A 36 4.961 -3.905 -7.354 1.00 25.00 C ATOM 508 CD GLU A 36 4.578 -4.545 -8.657 1.00 25.00 C ATOM 509 OE1 GLU A 36 3.670 -5.308 -8.783 1.00 25.00 O ATOM 510 OE2 GLU A 36 5.333 -4.202 -9.640 1.00 25.00 O ATOM 0 H GLU A 36 7.543 -3.927 -5.531 1.00 25.00 H new ATOM 0 HA GLU A 36 4.707 -3.701 -4.683 1.00 25.00 H new ATOM 0 HB2 GLU A 36 6.156 -5.513 -6.596 1.00 25.00 H new ATOM 0 HB3 GLU A 36 4.456 -5.628 -6.186 1.00 25.00 H new ATOM 0 HG2 GLU A 36 4.144 -3.271 -7.009 1.00 25.00 H new ATOM 0 HG3 GLU A 36 5.823 -3.257 -7.510 1.00 25.00 H new ATOM 517 N GLY A 37 4.830 -5.818 -3.148 1.00 25.00 N ATOM 518 CA GLY A 37 5.031 -6.775 -2.076 1.00 25.00 C ATOM 519 C GLY A 37 5.444 -6.059 -0.806 1.00 25.00 C ATOM 520 O GLY A 37 5.726 -4.859 -0.810 1.00 25.00 O ATOM 0 H GLY A 37 3.865 -5.512 -3.274 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.113 -7.337 -1.903 1.00 25.00 H new ATOM 0 HA3 GLY A 37 5.797 -7.496 -2.361 1.00 25.00 H new ATOM 524 N GLU A 38 5.461 -6.796 0.293 1.00 25.00 N ATOM 525 CA GLU A 38 5.861 -6.245 1.583 1.00 25.00 C ATOM 526 C GLU A 38 7.387 -6.188 1.629 1.00 25.00 C ATOM 527 O GLU A 38 8.054 -6.983 0.971 1.00 25.00 O ATOM 528 CB GLU A 38 5.315 -7.106 2.735 1.00 25.00 C ATOM 529 CG GLU A 38 5.198 -8.603 2.440 1.00 25.00 C ATOM 530 CD GLU A 38 4.837 -9.401 3.661 1.00 25.00 C ATOM 531 OE1 GLU A 38 3.787 -8.970 4.267 1.00 25.00 O ATOM 532 OE2 GLU A 38 5.448 -10.350 4.039 1.00 25.00 O ATOM 0 H GLU A 38 5.202 -7.782 0.320 1.00 25.00 H new ATOM 0 HA GLU A 38 5.449 -5.243 1.700 1.00 25.00 H new ATOM 0 HB2 GLU A 38 5.962 -6.974 3.602 1.00 25.00 H new ATOM 0 HB3 GLU A 38 4.330 -6.730 3.011 1.00 25.00 H new ATOM 0 HG2 GLU A 38 4.443 -8.761 1.670 1.00 25.00 H new ATOM 0 HG3 GLU A 38 6.144 -8.966 2.038 1.00 25.00 H new ATOM 539 N CYS A 39 7.932 -5.244 2.383 1.00 25.00 N ATOM 540 CA CYS A 39 9.372 -5.066 2.482 1.00 25.00 C ATOM 541 C CYS A 39 9.766 -4.530 3.856 1.00 25.00 C ATOM 542 O CYS A 39 8.904 -4.147 4.655 1.00 25.00 O ATOM 543 CB CYS A 39 9.853 -4.089 1.404 1.00 25.00 C ATOM 544 SG CYS A 39 9.776 -2.327 1.861 1.00 25.00 S ATOM 0 H CYS A 39 7.391 -4.583 2.941 1.00 25.00 H new ATOM 0 HA CYS A 39 9.842 -6.039 2.338 1.00 25.00 H new ATOM 0 HB2 CYS A 39 10.883 -4.336 1.146 1.00 25.00 H new ATOM 0 HB3 CYS A 39 9.254 -4.241 0.506 1.00 25.00 H new