USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 189 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 0:sc= -0.43 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= 0.451 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -0.945 K(o=-0.49,f=-3.2) USER MOD Set 1.4: A 35 HIS : no HD1:sc= 0.435 K(o=-0.49,f=-4.8!) USER MOD Set 2.1: A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 29 SER OG : rot 180:sc= 0 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 16 ASN : amide:sc= -0.124 K(o=-0.12,f=-2.2!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -2.9 K(o=-2.9,f=-5!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 99 N LYS A 11 -7.732 -9.283 -4.009 1.00 0.00 N ATOM 100 CA LYS A 11 -6.809 -8.185 -4.268 1.00 0.00 C ATOM 101 C LYS A 11 -6.381 -8.167 -5.732 1.00 0.00 C ATOM 102 O LYS A 11 -5.302 -8.637 -6.094 1.00 0.00 O ATOM 103 CB LYS A 11 -5.578 -8.303 -3.367 1.00 0.00 C ATOM 104 CG LYS A 11 -5.808 -7.801 -1.952 1.00 0.00 C ATOM 105 CD LYS A 11 -6.466 -8.861 -1.085 1.00 0.00 C ATOM 106 CE LYS A 11 -6.289 -8.559 0.395 1.00 0.00 C ATOM 107 NZ LYS A 11 -7.102 -7.387 0.824 1.00 0.00 N ATOM 0 HA LYS A 11 -7.325 -7.250 -4.047 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.267 -9.347 -3.327 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.757 -7.742 -3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.856 -7.507 -1.510 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.435 -6.910 -1.978 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.529 -8.918 -1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.036 -9.837 -1.312 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.575 -9.433 0.980 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.236 -8.366 0.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.953 -7.214 1.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.812 -6.547 0.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.109 -7.580 0.650 1.00 0.00 H new ATOM 121 N PRO A 12 -7.244 -7.611 -6.595 1.00 0.00 N ATOM 122 CA PRO A 12 -6.976 -7.516 -8.033 1.00 0.00 C ATOM 123 C PRO A 12 -5.865 -6.521 -8.351 1.00 0.00 C ATOM 124 O PRO A 12 -5.514 -6.320 -9.514 1.00 0.00 O ATOM 125 CB PRO A 12 -8.308 -7.033 -8.611 1.00 0.00 C ATOM 126 CG PRO A 12 -8.972 -6.316 -7.487 1.00 0.00 C ATOM 127 CD PRO A 12 -8.549 -7.031 -6.233 1.00 0.00 C ATOM 0 HA PRO A 12 -6.635 -8.465 -8.448 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.153 -6.373 -9.465 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.914 -7.869 -8.960 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.671 -5.269 -7.460 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.056 -6.333 -7.599 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.464 -6.346 -5.389 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.266 -7.801 -5.948 1.00 0.00 H new ATOM 135 N TYR A 13 -5.316 -5.902 -7.312 1.00 0.00 N ATOM 136 CA TYR A 13 -4.246 -4.927 -7.482 1.00 0.00 C ATOM 137 C TYR A 13 -2.937 -5.447 -6.897 1.00 0.00 C ATOM 138 O TYR A 13 -2.935 -6.299 -6.010 1.00 0.00 O ATOM 139 CB TYR A 13 -4.625 -3.603 -6.816 1.00 0.00 C ATOM 140 CG TYR A 13 -5.904 -3.000 -7.351 1.00 0.00 C ATOM 141 CD1 TYR A 13 -7.143 -3.466 -6.931 1.00 0.00 C ATOM 142 CD2 TYR A 13 -5.872 -1.963 -8.276 1.00 0.00 C ATOM 143 CE1 TYR A 13 -8.315 -2.918 -7.418 1.00 0.00 C ATOM 144 CE2 TYR A 13 -7.038 -1.408 -8.767 1.00 0.00 C ATOM 145 CZ TYR A 13 -8.257 -1.890 -8.335 1.00 0.00 C ATOM 146 OH TYR A 13 -9.421 -1.341 -8.822 1.00 0.00 O ATOM 0 H TYR A 13 -5.594 -6.058 -6.343 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.105 -4.762 -8.550 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.730 -3.763 -5.743 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.812 -2.891 -6.954 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.192 -4.270 -6.212 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.920 -1.585 -8.617 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.271 -3.293 -7.082 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.996 -0.602 -9.484 1.00 0.00 H new ATOM 0 HH TYR A 13 -9.205 -0.627 -9.458 1.00 0.00 H new ATOM 156 N GLY A 14 -1.822 -4.926 -7.401 1.00 0.00 N ATOM 157 CA GLY A 14 -0.521 -5.348 -6.918 1.00 0.00 C ATOM 158 C GLY A 14 0.515 -4.244 -7.000 1.00 0.00 C ATOM 159 O GLY A 14 0.557 -3.494 -7.975 1.00 0.00 O ATOM 0 H GLY A 14 -1.797 -4.219 -8.136 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.611 -5.681 -5.884 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.181 -6.205 -7.500 1.00 0.00 H new ATOM 163 N CYS A 15 1.351 -4.142 -5.972 1.00 0.00 N ATOM 164 CA CYS A 15 2.390 -3.120 -5.930 1.00 0.00 C ATOM 165 C CYS A 15 3.495 -3.426 -6.937 1.00 0.00 C ATOM 166 O CYS A 15 4.180 -4.444 -6.833 1.00 0.00 O ATOM 167 CB CYS A 15 2.981 -3.022 -4.522 1.00 0.00 C ATOM 168 SG CYS A 15 4.185 -1.671 -4.314 1.00 0.00 S ATOM 0 H CYS A 15 1.329 -4.755 -5.157 1.00 0.00 H new ATOM 0 HA CYS A 15 1.936 -2.165 -6.194 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.169 -2.884 -3.808 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.465 -3.967 -4.276 1.00 0.00 H new ATOM 0 HG CYS A 15 4.317 -1.030 -5.437 1.00 0.00 H new ATOM 173 N ASN A 16 3.663 -2.538 -7.912 1.00 0.00 N ATOM 174 CA ASN A 16 4.684 -2.713 -8.938 1.00 0.00 C ATOM 175 C ASN A 16 6.034 -2.190 -8.457 1.00 0.00 C ATOM 176 O ASN A 16 6.844 -1.711 -9.250 1.00 0.00 O ATOM 177 CB ASN A 16 4.274 -1.992 -10.223 1.00 0.00 C ATOM 178 CG ASN A 16 4.824 -2.666 -11.465 1.00 0.00 C ATOM 179 OD1 ASN A 16 5.294 -3.802 -11.412 1.00 0.00 O ATOM 180 ND2 ASN A 16 4.769 -1.965 -12.592 1.00 0.00 N ATOM 0 H ASN A 16 3.105 -1.690 -8.013 1.00 0.00 H new ATOM 0 HA ASN A 16 4.779 -3.779 -9.142 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.186 -1.955 -10.284 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.626 -0.961 -10.186 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.125 -2.366 -13.460 1.00 0.00 H new ATOM 0 HD22 ASN A 16 4.371 -1.026 -12.590 1.00 0.00 H new ATOM 187 N GLU A 17 6.269 -2.286 -7.152 1.00 0.00 N ATOM 188 CA GLU A 17 7.521 -1.822 -6.565 1.00 0.00 C ATOM 189 C GLU A 17 8.115 -2.883 -5.643 1.00 0.00 C ATOM 190 O GLU A 17 9.330 -3.078 -5.605 1.00 0.00 O ATOM 191 CB GLU A 17 7.296 -0.523 -5.788 1.00 0.00 C ATOM 192 CG GLU A 17 6.936 0.659 -6.672 1.00 0.00 C ATOM 193 CD GLU A 17 8.155 1.428 -7.143 1.00 0.00 C ATOM 194 OE1 GLU A 17 9.182 1.404 -6.435 1.00 0.00 O ATOM 195 OE2 GLU A 17 8.080 2.053 -8.222 1.00 0.00 O ATOM 0 H GLU A 17 5.609 -2.681 -6.482 1.00 0.00 H new ATOM 0 HA GLU A 17 8.225 -1.634 -7.376 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.499 -0.678 -5.060 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.199 -0.284 -5.226 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.378 0.303 -7.538 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.277 1.331 -6.123 1.00 0.00 H new ATOM 202 N CYS A 18 7.250 -3.564 -4.900 1.00 0.00 N ATOM 203 CA CYS A 18 7.687 -4.604 -3.976 1.00 0.00 C ATOM 204 C CYS A 18 6.888 -5.888 -4.184 1.00 0.00 C ATOM 205 O CYS A 18 7.449 -6.983 -4.211 1.00 0.00 O ATOM 206 CB CYS A 18 7.538 -4.127 -2.530 1.00 0.00 C ATOM 207 SG CYS A 18 5.811 -3.895 -1.998 1.00 0.00 S ATOM 0 H CYS A 18 6.241 -3.414 -4.919 1.00 0.00 H new ATOM 0 HA CYS A 18 8.738 -4.814 -4.176 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.017 -4.850 -1.869 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.073 -3.185 -2.413 1.00 0.00 H new ATOM 0 HG CYS A 18 5.207 -3.092 -2.823 1.00 0.00 H new ATOM 212 N GLY A 19 5.575 -5.744 -4.331 1.00 0.00 N ATOM 213 CA GLY A 19 4.720 -6.898 -4.535 1.00 0.00 C ATOM 214 C GLY A 19 3.429 -6.811 -3.745 1.00 0.00 C ATOM 215 O GLY A 19 2.375 -7.240 -4.215 1.00 0.00 O ATOM 0 H GLY A 19 5.088 -4.848 -4.312 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.487 -6.991 -5.596 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.259 -7.801 -4.247 1.00 0.00 H new ATOM 219 N LYS A 20 3.511 -6.257 -2.541 1.00 0.00 N ATOM 220 CA LYS A 20 2.341 -6.115 -1.682 1.00 0.00 C ATOM 221 C LYS A 20 1.091 -5.829 -2.509 1.00 0.00 C ATOM 222 O LYS A 20 1.110 -4.994 -3.414 1.00 0.00 O ATOM 223 CB LYS A 20 2.562 -4.991 -0.667 1.00 0.00 C ATOM 224 CG LYS A 20 3.368 -5.419 0.548 1.00 0.00 C ATOM 225 CD LYS A 20 3.155 -4.475 1.719 1.00 0.00 C ATOM 226 CE LYS A 20 3.763 -5.028 2.999 1.00 0.00 C ATOM 227 NZ LYS A 20 3.746 -4.026 4.100 1.00 0.00 N ATOM 0 H LYS A 20 4.376 -5.898 -2.137 1.00 0.00 H new ATOM 0 HA LYS A 20 2.196 -7.055 -1.149 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.074 -4.164 -1.159 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.594 -4.616 -0.336 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.082 -6.430 0.838 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.427 -5.449 0.291 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.600 -3.506 1.492 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.088 -4.309 1.864 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.212 -5.916 3.308 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.790 -5.340 2.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.169 -4.442 4.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.293 -3.188 3.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.764 -3.747 4.300 1.00 0.00 H new ATOM 241 N THR A 21 0.005 -6.526 -2.190 1.00 0.00 N ATOM 242 CA THR A 21 -1.254 -6.347 -2.903 1.00 0.00 C ATOM 243 C THR A 21 -2.270 -5.600 -2.046 1.00 0.00 C ATOM 244 O THR A 21 -2.062 -5.404 -0.848 1.00 0.00 O ATOM 245 CB THR A 21 -1.855 -7.699 -3.330 1.00 0.00 C ATOM 246 OG1 THR A 21 -2.138 -8.496 -2.174 1.00 0.00 O ATOM 247 CG2 THR A 21 -0.902 -8.449 -4.249 1.00 0.00 C ATOM 0 H THR A 21 -0.028 -7.220 -1.443 1.00 0.00 H new ATOM 0 HA THR A 21 -1.032 -5.759 -3.794 1.00 0.00 H new ATOM 0 HB THR A 21 -2.780 -7.505 -3.873 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.521 -9.353 -2.454 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.348 -9.401 -4.537 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.712 -7.852 -5.141 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.038 -8.632 -3.728 1.00 0.00 H new ATOM 255 N PHE A 22 -3.369 -5.186 -2.666 1.00 0.00 N ATOM 256 CA PHE A 22 -4.418 -4.460 -1.959 1.00 0.00 C ATOM 257 C PHE A 22 -5.780 -4.707 -2.602 1.00 0.00 C ATOM 258 O PHE A 22 -5.876 -4.928 -3.809 1.00 0.00 O ATOM 259 CB PHE A 22 -4.112 -2.961 -1.947 1.00 0.00 C ATOM 260 CG PHE A 22 -2.795 -2.623 -1.308 1.00 0.00 C ATOM 261 CD1 PHE A 22 -1.608 -2.800 -2.001 1.00 0.00 C ATOM 262 CD2 PHE A 22 -2.745 -2.128 -0.015 1.00 0.00 C ATOM 263 CE1 PHE A 22 -0.396 -2.490 -1.414 1.00 0.00 C ATOM 264 CE2 PHE A 22 -1.535 -1.817 0.577 1.00 0.00 C ATOM 265 CZ PHE A 22 -0.359 -1.997 -0.124 1.00 0.00 C ATOM 0 H PHE A 22 -3.557 -5.340 -3.657 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.449 -4.826 -0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.116 -2.589 -2.972 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.909 -2.440 -1.416 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.630 -3.184 -3.010 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.662 -1.983 0.537 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.522 -2.633 -1.964 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.510 -1.434 1.586 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.588 -1.753 0.335 1.00 0.00 H new ATOM 275 N SER A 23 -6.829 -4.669 -1.787 1.00 0.00 N ATOM 276 CA SER A 23 -8.184 -4.893 -2.275 1.00 0.00 C ATOM 277 C SER A 23 -8.558 -3.862 -3.335 1.00 0.00 C ATOM 278 O SER A 23 -9.114 -4.204 -4.379 1.00 0.00 O ATOM 279 CB SER A 23 -9.182 -4.834 -1.116 1.00 0.00 C ATOM 280 OG SER A 23 -10.508 -5.038 -1.574 1.00 0.00 O ATOM 0 H SER A 23 -6.766 -4.485 -0.786 1.00 0.00 H new ATOM 0 HA SER A 23 -8.221 -5.884 -2.728 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.929 -5.592 -0.375 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.110 -3.867 -0.619 1.00 0.00 H new ATOM 0 HG SER A 23 -11.126 -4.997 -0.815 1.00 0.00 H new ATOM 286 N GLN A 24 -8.247 -2.600 -3.059 1.00 0.00 N ATOM 287 CA GLN A 24 -8.550 -1.518 -3.989 1.00 0.00 C ATOM 288 C GLN A 24 -7.292 -0.731 -4.338 1.00 0.00 C ATOM 289 O GLN A 24 -6.234 -0.934 -3.741 1.00 0.00 O ATOM 290 CB GLN A 24 -9.602 -0.582 -3.390 1.00 0.00 C ATOM 291 CG GLN A 24 -9.092 0.231 -2.212 1.00 0.00 C ATOM 292 CD GLN A 24 -9.948 1.450 -1.930 1.00 0.00 C ATOM 293 OE1 GLN A 24 -10.219 2.253 -2.823 1.00 0.00 O ATOM 294 NE2 GLN A 24 -10.381 1.594 -0.682 1.00 0.00 N ATOM 0 H GLN A 24 -7.786 -2.301 -2.200 1.00 0.00 H new ATOM 0 HA GLN A 24 -8.945 -1.960 -4.904 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.954 0.099 -4.165 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.461 -1.172 -3.069 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.063 -0.401 -1.324 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.068 0.549 -2.411 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -10.132 0.904 0.027 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.962 2.394 -0.433 1.00 0.00 H new ATOM 303 N LYS A 25 -7.412 0.169 -5.308 1.00 0.00 N ATOM 304 CA LYS A 25 -6.285 0.988 -5.737 1.00 0.00 C ATOM 305 C LYS A 25 -6.059 2.149 -4.774 1.00 0.00 C ATOM 306 O LYS A 25 -4.940 2.377 -4.313 1.00 0.00 O ATOM 307 CB LYS A 25 -6.525 1.524 -7.150 1.00 0.00 C ATOM 308 CG LYS A 25 -5.486 2.535 -7.603 1.00 0.00 C ATOM 309 CD LYS A 25 -5.825 3.111 -8.967 1.00 0.00 C ATOM 310 CE LYS A 25 -4.572 3.497 -9.736 1.00 0.00 C ATOM 311 NZ LYS A 25 -4.102 4.865 -9.380 1.00 0.00 N ATOM 0 H LYS A 25 -8.280 0.350 -5.812 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.393 0.361 -5.740 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.535 0.688 -7.849 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.511 1.986 -7.191 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.420 3.342 -6.873 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.506 2.059 -7.642 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.394 2.380 -9.541 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.463 3.987 -8.845 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.782 2.776 -9.528 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.773 3.449 -10.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.246 5.091 -9.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.846 5.557 -9.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.885 4.904 -8.364 1.00 0.00 H new ATOM 325 N SER A 26 -7.128 2.880 -4.473 1.00 0.00 N ATOM 326 CA SER A 26 -7.045 4.019 -3.566 1.00 0.00 C ATOM 327 C SER A 26 -6.050 3.746 -2.442 1.00 0.00 C ATOM 328 O SER A 26 -5.345 4.649 -1.991 1.00 0.00 O ATOM 329 CB SER A 26 -8.422 4.332 -2.979 1.00 0.00 C ATOM 330 OG SER A 26 -8.474 5.655 -2.477 1.00 0.00 O ATOM 0 H SER A 26 -8.062 2.704 -4.844 1.00 0.00 H new ATOM 0 HA SER A 26 -6.697 4.881 -4.135 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.186 4.200 -3.745 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.648 3.627 -2.179 1.00 0.00 H new ATOM 0 HG SER A 26 -9.365 5.830 -2.109 1.00 0.00 H new ATOM 336 N ILE A 27 -6.001 2.496 -1.994 1.00 0.00 N ATOM 337 CA ILE A 27 -5.093 2.104 -0.924 1.00 0.00 C ATOM 338 C ILE A 27 -3.680 1.884 -1.454 1.00 0.00 C ATOM 339 O ILE A 27 -2.722 2.492 -0.973 1.00 0.00 O ATOM 340 CB ILE A 27 -5.571 0.820 -0.221 1.00 0.00 C ATOM 341 CG1 ILE A 27 -7.023 0.974 0.237 1.00 0.00 C ATOM 342 CG2 ILE A 27 -4.669 0.494 0.960 1.00 0.00 C ATOM 343 CD1 ILE A 27 -7.638 -0.314 0.739 1.00 0.00 C ATOM 0 H ILE A 27 -6.579 1.738 -2.356 1.00 0.00 H new ATOM 0 HA ILE A 27 -5.085 2.921 -0.203 1.00 0.00 H new ATOM 0 HB ILE A 27 -5.519 -0.006 -0.931 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -7.068 1.722 1.029 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -7.619 1.352 -0.593 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -5.021 -0.416 1.446 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -3.648 0.346 0.608 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -4.691 1.318 1.673 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -8.667 -0.130 1.047 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -7.625 -1.058 -0.057 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -7.065 -0.683 1.590 1.00 0.00 H new ATOM 355 N LEU A 28 -3.557 1.012 -2.449 1.00 0.00 N ATOM 356 CA LEU A 28 -2.261 0.712 -3.047 1.00 0.00 C ATOM 357 C LEU A 28 -1.559 1.991 -3.495 1.00 0.00 C ATOM 358 O LEU A 28 -0.415 2.248 -3.118 1.00 0.00 O ATOM 359 CB LEU A 28 -2.433 -0.232 -4.238 1.00 0.00 C ATOM 360 CG LEU A 28 -1.236 -0.346 -5.183 1.00 0.00 C ATOM 361 CD1 LEU A 28 -0.083 -1.065 -4.501 1.00 0.00 C ATOM 362 CD2 LEU A 28 -1.634 -1.066 -6.463 1.00 0.00 C ATOM 0 H LEU A 28 -4.339 0.501 -2.858 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.644 0.226 -2.292 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.666 -1.226 -3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.296 0.098 -4.816 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.906 0.660 -5.443 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.759 -1.136 -5.189 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.219 -0.508 -3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.400 -2.067 -4.210 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.770 -1.138 -7.124 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.991 -2.067 -6.221 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.427 -0.509 -6.962 1.00 0.00 H new ATOM 374 N SER A 29 -2.252 2.790 -4.300 1.00 0.00 N ATOM 375 CA SER A 29 -1.695 4.041 -4.800 1.00 0.00 C ATOM 376 C SER A 29 -0.811 4.702 -3.746 1.00 0.00 C ATOM 377 O SER A 29 0.373 4.943 -3.977 1.00 0.00 O ATOM 378 CB SER A 29 -2.817 4.995 -5.212 1.00 0.00 C ATOM 379 OG SER A 29 -2.349 5.968 -6.130 1.00 0.00 O ATOM 0 H SER A 29 -3.200 2.593 -4.620 1.00 0.00 H new ATOM 0 HA SER A 29 -1.082 3.814 -5.673 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.633 4.429 -5.662 1.00 0.00 H new ATOM 0 HB3 SER A 29 -3.221 5.489 -4.328 1.00 0.00 H new ATOM 0 HG SER A 29 -3.086 6.564 -6.379 1.00 0.00 H new ATOM 385 N ALA A 30 -1.397 4.992 -2.589 1.00 0.00 N ATOM 386 CA ALA A 30 -0.664 5.623 -1.499 1.00 0.00 C ATOM 387 C ALA A 30 0.572 4.811 -1.126 1.00 0.00 C ATOM 388 O ALA A 30 1.672 5.353 -1.017 1.00 0.00 O ATOM 389 CB ALA A 30 -1.568 5.798 -0.288 1.00 0.00 C ATOM 0 H ALA A 30 -2.377 4.800 -2.383 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.333 6.605 -1.837 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.008 6.270 0.519 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.418 6.426 -0.556 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.927 4.823 0.042 1.00 0.00 H new ATOM 395 N HIS A 31 0.383 3.510 -0.931 1.00 0.00 N ATOM 396 CA HIS A 31 1.483 2.624 -0.570 1.00 0.00 C ATOM 397 C HIS A 31 2.643 2.771 -1.550 1.00 0.00 C ATOM 398 O HIS A 31 3.800 2.551 -1.193 1.00 0.00 O ATOM 399 CB HIS A 31 1.007 1.171 -0.540 1.00 0.00 C ATOM 400 CG HIS A 31 2.121 0.178 -0.417 1.00 0.00 C ATOM 401 ND1 HIS A 31 2.640 -0.226 0.795 1.00 0.00 N ATOM 402 CD2 HIS A 31 2.816 -0.495 -1.365 1.00 0.00 C ATOM 403 CE1 HIS A 31 3.606 -1.103 0.588 1.00 0.00 C ATOM 404 NE2 HIS A 31 3.732 -1.284 -0.714 1.00 0.00 N ATOM 0 H HIS A 31 -0.521 3.046 -1.017 1.00 0.00 H new ATOM 0 HA HIS A 31 1.832 2.905 0.424 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.320 1.040 0.296 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.445 0.963 -1.450 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.327 0.101 1.709 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.676 -0.424 -2.434 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.193 -1.589 1.353 1.00 0.00 H new ATOM 412 N GLN A 32 2.324 3.143 -2.786 1.00 0.00 N ATOM 413 CA GLN A 32 3.341 3.317 -3.817 1.00 0.00 C ATOM 414 C GLN A 32 3.959 4.709 -3.742 1.00 0.00 C ATOM 415 O GLN A 32 5.138 4.893 -4.044 1.00 0.00 O ATOM 416 CB GLN A 32 2.735 3.089 -5.203 1.00 0.00 C ATOM 417 CG GLN A 32 2.676 1.625 -5.608 1.00 0.00 C ATOM 418 CD GLN A 32 2.659 1.435 -7.111 1.00 0.00 C ATOM 419 OE1 GLN A 32 3.698 1.207 -7.732 1.00 0.00 O ATOM 420 NE2 GLN A 32 1.476 1.529 -7.707 1.00 0.00 N ATOM 0 H GLN A 32 1.371 3.329 -3.097 1.00 0.00 H new ATOM 0 HA GLN A 32 4.127 2.581 -3.646 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.727 3.504 -5.222 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.320 3.638 -5.941 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.535 1.101 -5.189 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.784 1.169 -5.178 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.640 1.719 -7.154 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.403 1.411 -8.718 1.00 0.00 H new ATOM 429 N ARG A 33 3.155 5.687 -3.338 1.00 0.00 N ATOM 430 CA ARG A 33 3.623 7.064 -3.224 1.00 0.00 C ATOM 431 C ARG A 33 4.892 7.139 -2.380 1.00 0.00 C ATOM 432 O ARG A 33 5.769 7.966 -2.629 1.00 0.00 O ATOM 433 CB ARG A 33 2.535 7.946 -2.609 1.00 0.00 C ATOM 434 CG ARG A 33 1.411 8.288 -3.573 1.00 0.00 C ATOM 435 CD ARG A 33 0.715 9.582 -3.181 1.00 0.00 C ATOM 436 NE ARG A 33 1.592 10.741 -3.326 1.00 0.00 N ATOM 437 CZ ARG A 33 1.211 11.987 -3.068 1.00 0.00 C ATOM 438 NH1 ARG A 33 -0.023 12.235 -2.652 1.00 0.00 N ATOM 439 NH2 ARG A 33 2.067 12.989 -3.224 1.00 0.00 N ATOM 0 H ARG A 33 2.176 5.552 -3.084 1.00 0.00 H new ATOM 0 HA ARG A 33 3.852 7.427 -4.226 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.115 7.438 -1.740 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.988 8.870 -2.250 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.812 8.380 -4.582 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.686 7.475 -3.591 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.172 9.719 -3.800 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.375 9.512 -2.148 1.00 0.00 H new ATOM 0 HE ARG A 33 2.549 10.585 -3.643 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.684 11.468 -2.529 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.312 13.193 -2.455 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.018 12.802 -3.542 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.774 13.946 -3.026 1.00 0.00 H new ATOM 453 N THR A 34 4.982 6.269 -1.379 1.00 0.00 N ATOM 454 CA THR A 34 6.142 6.237 -0.496 1.00 0.00 C ATOM 455 C THR A 34 7.297 5.474 -1.134 1.00 0.00 C ATOM 456 O THR A 34 8.462 5.700 -0.802 1.00 0.00 O ATOM 457 CB THR A 34 5.800 5.589 0.858 1.00 0.00 C ATOM 458 OG1 THR A 34 6.934 5.647 1.730 1.00 0.00 O ATOM 459 CG2 THR A 34 5.369 4.142 0.673 1.00 0.00 C ATOM 0 H THR A 34 4.266 5.577 -1.159 1.00 0.00 H new ATOM 0 HA THR A 34 6.441 7.272 -0.330 1.00 0.00 H new ATOM 0 HB THR A 34 4.973 6.143 1.302 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.707 5.234 2.589 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.133 3.706 1.644 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.487 4.104 0.034 1.00 0.00 H new ATOM 0 HG23 THR A 34 6.178 3.578 0.209 1.00 0.00 H new ATOM 467 N HIS A 35 6.969 4.571 -2.052 1.00 0.00 N ATOM 468 CA HIS A 35 7.981 3.775 -2.738 1.00 0.00 C ATOM 469 C HIS A 35 8.829 4.649 -3.657 1.00 0.00 C ATOM 470 O HIS A 35 10.051 4.507 -3.713 1.00 0.00 O ATOM 471 CB HIS A 35 7.320 2.657 -3.546 1.00 0.00 C ATOM 472 CG HIS A 35 7.142 1.386 -2.774 1.00 0.00 C ATOM 473 ND1 HIS A 35 8.196 0.681 -2.232 1.00 0.00 N ATOM 474 CD2 HIS A 35 6.024 0.694 -2.454 1.00 0.00 C ATOM 475 CE1 HIS A 35 7.734 -0.391 -1.613 1.00 0.00 C ATOM 476 NE2 HIS A 35 6.419 -0.406 -1.733 1.00 0.00 N ATOM 0 H HIS A 35 6.010 4.372 -2.338 1.00 0.00 H new ATOM 0 HA HIS A 35 8.632 3.332 -1.984 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.346 3.000 -3.896 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.923 2.454 -4.431 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.010 0.958 -2.717 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.330 -1.129 -1.097 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.797 -1.119 -1.352 1.00 0.00 H new