USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 170 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 Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -6.24! C(o=-6.2!,f=-6.9!) USER MOD Single : A 10 THR OG1 : rot -53:sc= 0.0039 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -2.15! K(o=-2.2!,f=-0.49) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.541 X(o=-0.54,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 74 N ASN A 5 15.991 -3.303 3.258 1.00 0.00 N ATOM 75 CA ASN A 5 15.474 -3.274 4.624 1.00 0.00 C ATOM 76 C ASN A 5 13.963 -3.305 4.622 1.00 0.00 C ATOM 77 O ASN A 5 13.342 -4.369 4.767 1.00 0.00 O ATOM 78 CB ASN A 5 16.014 -2.016 5.367 1.00 0.00 C ATOM 79 CG ASN A 5 15.579 -1.831 6.825 1.00 0.00 C ATOM 80 OD1 ASN A 5 15.683 -2.723 7.654 1.00 0.00 O ATOM 81 ND2 ASN A 5 15.077 -0.683 7.192 1.00 0.00 N ATOM 0 HA ASN A 5 15.820 -4.161 5.155 1.00 0.00 H new ATOM 0 HB2 ASN A 5 17.103 -2.047 5.339 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.706 -1.133 4.807 1.00 0.00 H new ATOM 0 HD21 ASN A 5 14.779 -0.542 8.157 1.00 0.00 H new ATOM 0 HD22 ASN A 5 14.983 0.073 6.513 1.00 0.00 H new ATOM 88 N GLY A 6 13.334 -2.156 4.469 1.00 0.00 N ATOM 89 CA GLY A 6 11.880 -2.088 4.327 1.00 0.00 C ATOM 90 C GLY A 6 11.449 -2.576 2.965 1.00 0.00 C ATOM 91 O GLY A 6 10.945 -3.691 2.801 1.00 0.00 O ATOM 0 H GLY A 6 13.803 -1.250 4.439 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.406 -2.692 5.101 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.544 -1.062 4.473 1.00 0.00 H new ATOM 95 N VAL A 7 11.640 -1.742 1.959 1.00 0.00 N ATOM 96 CA VAL A 7 11.171 -2.035 0.609 1.00 0.00 C ATOM 97 C VAL A 7 12.173 -1.587 -0.430 1.00 0.00 C ATOM 98 O VAL A 7 12.727 -2.377 -1.195 1.00 0.00 O ATOM 99 CB VAL A 7 9.771 -1.339 0.362 1.00 0.00 C ATOM 100 CG1 VAL A 7 9.756 0.202 0.164 1.00 0.00 C ATOM 101 CG2 VAL A 7 9.015 -1.904 -0.872 1.00 0.00 C ATOM 0 H VAL A 7 12.121 -0.847 2.049 1.00 0.00 H new ATOM 0 HA VAL A 7 11.056 -3.115 0.515 1.00 0.00 H new ATOM 0 HB VAL A 7 9.290 -1.573 1.312 1.00 0.00 H new ATOM 0 HG11 VAL A 7 8.731 0.538 0.005 1.00 0.00 H new ATOM 0 HG12 VAL A 7 10.164 0.687 1.051 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.362 0.463 -0.703 1.00 0.00 H new ATOM 0 HG21 VAL A 7 8.064 -1.384 -0.985 1.00 0.00 H new ATOM 0 HG22 VAL A 7 9.618 -1.756 -1.768 1.00 0.00 H new ATOM 0 HG23 VAL A 7 8.832 -2.969 -0.730 1.00 0.00 H new ATOM 111 N HIS A 8 12.445 -0.298 -0.441 1.00 0.00 N ATOM 112 CA HIS A 8 13.223 0.446 -1.426 1.00 0.00 C ATOM 113 C HIS A 8 12.514 1.762 -1.714 1.00 0.00 C ATOM 114 O HIS A 8 11.832 1.934 -2.726 1.00 0.00 O ATOM 115 CB HIS A 8 13.344 -0.369 -2.722 1.00 0.00 C ATOM 116 CG HIS A 8 13.817 0.458 -3.884 1.00 0.00 C ATOM 117 ND1 HIS A 8 14.723 1.514 -3.817 1.00 0.00 N ATOM 118 CD2 HIS A 8 13.380 0.244 -5.183 1.00 0.00 C ATOM 119 CE1 HIS A 8 14.757 1.868 -5.116 1.00 0.00 C ATOM 120 NE2 HIS A 8 13.993 1.164 -5.994 1.00 0.00 N ATOM 0 H HIS A 8 12.101 0.313 0.300 1.00 0.00 H new ATOM 0 HA HIS A 8 14.223 0.637 -1.037 1.00 0.00 H new ATOM 0 HB2 HIS A 8 14.037 -1.195 -2.563 1.00 0.00 H new ATOM 0 HB3 HIS A 8 12.375 -0.807 -2.963 1.00 0.00 H new ATOM 0 HD2 HIS A 8 12.680 -0.514 -5.500 1.00 0.00 H new ATOM 0 HE1 HIS A 8 15.374 2.688 -5.451 1.00 0.00 H new ATOM 0 HE2 HIS A 8 13.900 1.289 -7.002 1.00 0.00 H new ATOM 129 N CYS A 9 12.657 2.695 -0.791 1.00 0.00 N ATOM 130 CA CYS A 9 11.931 3.962 -0.837 1.00 0.00 C ATOM 131 C CYS A 9 12.231 4.733 -2.103 1.00 0.00 C ATOM 132 O CYS A 9 13.204 5.485 -2.195 1.00 0.00 O ATOM 133 CB CYS A 9 12.269 4.764 0.437 1.00 0.00 C ATOM 134 SG CYS A 9 11.641 6.454 0.345 1.00 0.00 S ATOM 0 H CYS A 9 13.278 2.601 0.013 1.00 0.00 H new ATOM 0 HA CYS A 9 10.858 3.771 -0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 9 11.842 4.264 1.306 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.350 4.784 0.579 1.00 0.00 H new ATOM 139 N THR A 10 11.374 4.562 -3.095 1.00 0.00 N ATOM 140 CA THR A 10 11.456 5.316 -4.342 1.00 0.00 C ATOM 141 C THR A 10 10.271 5.040 -5.236 1.00 0.00 C ATOM 142 O THR A 10 10.366 5.115 -6.472 1.00 0.00 O ATOM 143 CB THR A 10 12.792 4.992 -5.096 1.00 0.00 C ATOM 144 OG1 THR A 10 13.163 6.076 -5.936 1.00 0.00 O ATOM 145 CG2 THR A 10 12.768 3.766 -6.035 1.00 0.00 C ATOM 0 H THR A 10 10.601 3.898 -3.062 1.00 0.00 H new ATOM 0 HA THR A 10 11.443 6.376 -4.086 1.00 0.00 H new ATOM 0 HB THR A 10 13.483 4.792 -4.277 1.00 0.00 H new ATOM 0 HG1 THR A 10 12.413 6.306 -6.523 1.00 0.00 H new ATOM 0 HG21 THR A 10 13.747 3.644 -6.499 1.00 0.00 H new ATOM 0 HG22 THR A 10 12.524 2.872 -5.460 1.00 0.00 H new ATOM 0 HG23 THR A 10 12.016 3.916 -6.810 1.00 0.00 H new ATOM 153 N LYS A 11 9.128 4.730 -4.654 1.00 0.00 N ATOM 154 CA LYS A 11 7.955 4.323 -5.427 1.00 0.00 C ATOM 155 C LYS A 11 6.668 4.735 -4.753 1.00 0.00 C ATOM 156 O LYS A 11 5.647 4.042 -4.824 1.00 0.00 O ATOM 157 CB LYS A 11 8.008 2.782 -5.633 1.00 0.00 C ATOM 158 CG LYS A 11 7.441 1.966 -4.445 1.00 0.00 C ATOM 159 CD LYS A 11 7.295 0.464 -4.705 1.00 0.00 C ATOM 160 CE LYS A 11 6.739 0.246 -6.118 1.00 0.00 C ATOM 161 NZ LYS A 11 6.284 -1.149 -6.255 1.00 0.00 N ATOM 0 H LYS A 11 8.980 4.750 -3.645 1.00 0.00 H new ATOM 0 HA LYS A 11 7.974 4.827 -6.393 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.450 2.527 -6.534 1.00 0.00 H new ATOM 0 HB3 LYS A 11 9.043 2.484 -5.804 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.091 2.109 -3.582 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.464 2.370 -4.179 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.261 -0.030 -4.602 1.00 0.00 H new ATOM 0 HD3 LYS A 11 6.628 0.019 -3.967 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.911 0.930 -6.305 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.507 0.464 -6.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.907 -1.299 -7.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 7.085 -1.793 -6.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.539 -1.341 -5.555 1.00 0.00 H new ATOM 175 N SER A 12 6.696 5.862 -4.068 1.00 0.00 N ATOM 176 CA SER A 12 5.522 6.473 -3.447 1.00 0.00 C ATOM 177 C SER A 12 5.311 5.971 -2.037 1.00 0.00 C ATOM 178 O SER A 12 4.725 6.668 -1.191 1.00 0.00 O ATOM 179 CB SER A 12 4.248 6.281 -4.311 1.00 0.00 C ATOM 180 OG SER A 12 3.165 5.688 -3.587 1.00 0.00 O ATOM 0 H SER A 12 7.553 6.396 -3.921 1.00 0.00 H new ATOM 0 HA SER A 12 5.715 7.544 -3.387 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.931 7.248 -4.701 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.489 5.655 -5.170 1.00 0.00 H new ATOM 0 HG SER A 12 2.390 5.592 -4.179 1.00 0.00 H new ATOM 186 N GLY A 13 5.756 4.766 -1.741 1.00 0.00 N ATOM 187 CA GLY A 13 5.705 4.237 -0.379 1.00 0.00 C ATOM 188 C GLY A 13 7.043 3.667 0.028 1.00 0.00 C ATOM 189 O GLY A 13 7.593 2.768 -0.613 1.00 0.00 O ATOM 0 H GLY A 13 6.160 4.126 -2.425 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.417 5.029 0.312 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.940 3.463 -0.314 1.00 0.00 H new ATOM 193 N CYS A 14 7.590 4.196 1.107 1.00 0.00 N ATOM 194 CA CYS A 14 8.902 3.793 1.604 1.00 0.00 C ATOM 195 C CYS A 14 8.777 2.692 2.631 1.00 0.00 C ATOM 196 O CYS A 14 9.369 1.616 2.532 1.00 0.00 O ATOM 197 CB CYS A 14 9.611 5.040 2.171 1.00 0.00 C ATOM 198 SG CYS A 14 9.693 6.346 0.927 1.00 0.00 S ATOM 0 H CYS A 14 7.140 4.919 1.668 1.00 0.00 H new ATOM 0 HA CYS A 14 9.502 3.384 0.791 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.076 5.401 3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.617 4.776 2.496 1.00 0.00 H new ATOM 203 N SER A 15 8.015 2.982 3.675 1.00 0.00 N ATOM 204 CA SER A 15 7.654 1.997 4.689 1.00 0.00 C ATOM 205 C SER A 15 6.364 1.294 4.320 1.00 0.00 C ATOM 206 O SER A 15 5.374 1.281 5.054 1.00 0.00 O ATOM 207 CB SER A 15 7.568 2.651 6.090 1.00 0.00 C ATOM 208 OG SER A 15 8.722 2.391 6.898 1.00 0.00 O ATOM 0 H SER A 15 7.627 3.910 3.845 1.00 0.00 H new ATOM 0 HA SER A 15 8.440 1.243 4.729 1.00 0.00 H new ATOM 0 HB2 SER A 15 7.446 3.728 5.976 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.680 2.282 6.604 1.00 0.00 H new ATOM 0 HG SER A 15 8.616 2.827 7.769 1.00 0.00 H new ATOM 214 N VAL A 16 6.364 0.702 3.136 1.00 0.00 N ATOM 215 CA VAL A 16 5.183 0.072 2.557 1.00 0.00 C ATOM 216 C VAL A 16 4.588 -0.988 3.458 1.00 0.00 C ATOM 217 O VAL A 16 5.271 -1.837 4.035 1.00 0.00 O ATOM 218 CB VAL A 16 5.543 -0.555 1.146 1.00 0.00 C ATOM 219 CG1 VAL A 16 7.041 -0.551 0.715 1.00 0.00 C ATOM 220 CG2 VAL A 16 5.068 -2.019 0.963 1.00 0.00 C ATOM 0 H VAL A 16 7.191 0.644 2.542 1.00 0.00 H new ATOM 0 HA VAL A 16 4.429 0.850 2.437 1.00 0.00 H new ATOM 0 HB VAL A 16 4.996 0.144 0.513 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.138 -1.010 -0.269 1.00 0.00 H new ATOM 0 HG12 VAL A 16 7.405 0.476 0.674 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.629 -1.116 1.438 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.353 -2.373 -0.028 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.532 -2.650 1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.984 -2.065 1.067 1.00 0.00 H new ATOM 230 N ASN A 17 3.272 -0.952 3.575 1.00 0.00 N ATOM 231 CA ASN A 17 2.505 -1.987 4.264 1.00 0.00 C ATOM 232 C ASN A 17 1.956 -2.972 3.255 1.00 0.00 C ATOM 233 O ASN A 17 2.579 -3.213 2.205 1.00 0.00 O ATOM 234 CB ASN A 17 1.372 -1.321 5.098 1.00 0.00 C ATOM 235 CG ASN A 17 1.168 -1.836 6.528 1.00 0.00 C ATOM 236 OD1 ASN A 17 1.404 -2.992 6.845 1.00 0.00 O ATOM 237 ND2 ASN A 17 0.728 -1.008 7.436 1.00 0.00 N ATOM 0 H ASN A 17 2.697 -0.201 3.194 1.00 0.00 H new ATOM 0 HA ASN A 17 3.148 -2.539 4.949 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.572 -0.251 5.148 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.434 -1.445 4.556 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.586 -1.330 8.394 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.526 -0.039 7.188 1.00 0.00 H new ATOM 244 N TRP A 18 0.800 -3.547 3.517 1.00 0.00 N ATOM 245 CA TRP A 18 0.137 -4.412 2.541 1.00 0.00 C ATOM 246 C TRP A 18 -1.357 -4.196 2.551 1.00 0.00 C ATOM 247 O TRP A 18 -2.011 -4.155 1.499 1.00 0.00 O ATOM 248 CB TRP A 18 0.478 -5.893 2.865 1.00 0.00 C ATOM 249 CG TRP A 18 1.979 -6.187 2.968 1.00 0.00 C ATOM 250 CD1 TRP A 18 2.653 -6.642 4.120 1.00 0.00 C ATOM 251 CD2 TRP A 18 2.956 -5.971 2.019 1.00 0.00 C ATOM 252 NE1 TRP A 18 4.045 -6.708 3.914 1.00 0.00 N ATOM 253 CE2 TRP A 18 4.208 -6.284 2.604 1.00 0.00 C ATOM 254 CE3 TRP A 18 2.880 -5.521 0.675 1.00 0.00 C ATOM 255 CZ2 TRP A 18 5.396 -6.122 1.858 1.00 0.00 C ATOM 256 CZ3 TRP A 18 4.059 -5.456 -0.069 1.00 0.00 C ATOM 257 CH2 TRP A 18 5.299 -5.754 0.513 1.00 0.00 C ATOM 0 H TRP A 18 0.294 -3.436 4.395 1.00 0.00 H new ATOM 0 HA TRP A 18 0.496 -4.164 1.542 1.00 0.00 H new ATOM 0 HB2 TRP A 18 0.001 -6.166 3.806 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.047 -6.530 2.093 1.00 0.00 H new ATOM 0 HD1 TRP A 18 2.163 -6.907 5.045 1.00 0.00 H new ATOM 0 HE1 TRP A 18 4.765 -7.000 4.575 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.934 -5.236 0.239 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 6.361 -6.279 2.318 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.015 -5.172 -1.110 1.00 0.00 H new ATOM 0 HH2 TRP A 18 6.195 -5.698 -0.088 1.00 0.00 H new ATOM 268 N GLY A 19 -1.935 -4.063 3.729 1.00 0.00 N ATOM 269 CA GLY A 19 -3.347 -3.704 3.853 1.00 0.00 C ATOM 270 C GLY A 19 -3.530 -2.225 3.584 1.00 0.00 C ATOM 271 O GLY A 19 -4.463 -1.774 2.915 1.00 0.00 O ATOM 0 H GLY A 19 -1.454 -4.197 4.618 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.942 -4.286 3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.706 -3.948 4.853 1.00 0.00 H new ATOM 275 N GLU A 20 -2.599 -1.444 4.107 1.00 0.00 N ATOM 276 CA GLU A 20 -2.544 -0.007 3.857 1.00 0.00 C ATOM 277 C GLU A 20 -2.047 0.291 2.463 1.00 0.00 C ATOM 278 O GLU A 20 -2.320 1.362 1.899 1.00 0.00 O ATOM 279 CB GLU A 20 -1.625 0.642 4.931 1.00 0.00 C ATOM 280 CG GLU A 20 -1.975 0.370 6.432 1.00 0.00 C ATOM 281 CD GLU A 20 -3.033 1.250 7.101 1.00 0.00 C ATOM 282 OE1 GLU A 20 -2.885 1.743 8.211 1.00 0.00 O ATOM 283 OE2 GLU A 20 -4.152 1.432 6.346 1.00 0.00 O ATOM 0 H GLU A 20 -1.857 -1.786 4.718 1.00 0.00 H new ATOM 0 HA GLU A 20 -3.547 0.413 3.927 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -0.605 0.299 4.755 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.631 1.720 4.773 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -2.304 -0.666 6.514 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -1.055 0.459 7.009 1.00 0.00 H new ATOM 291 N ALA A 21 -1.300 -0.626 1.877 1.00 0.00 N ATOM 292 CA ALA A 21 -0.831 -0.468 0.501 1.00 0.00 C ATOM 293 C ALA A 21 -1.929 -0.765 -0.491 1.00 0.00 C ATOM 294 O ALA A 21 -1.912 -0.290 -1.635 1.00 0.00 O ATOM 295 CB ALA A 21 0.395 -1.379 0.323 1.00 0.00 C ATOM 0 H ALA A 21 -1.001 -1.491 2.328 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.542 0.565 0.308 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.772 -1.286 -0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.173 -1.083 1.027 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.110 -2.414 0.511 1.00 0.00 H new ATOM 301 N PHE A 22 -2.895 -1.570 -0.092 1.00 0.00 N ATOM 302 CA PHE A 22 -4.081 -1.809 -0.914 1.00 0.00 C ATOM 303 C PHE A 22 -5.037 -0.642 -0.799 1.00 0.00 C ATOM 304 O PHE A 22 -5.788 -0.328 -1.726 1.00 0.00 O ATOM 305 CB PHE A 22 -4.800 -3.114 -0.460 1.00 0.00 C ATOM 306 CG PHE A 22 -5.957 -3.604 -1.344 1.00 0.00 C ATOM 307 CD1 PHE A 22 -5.708 -4.339 -2.506 1.00 0.00 C ATOM 308 CD2 PHE A 22 -7.278 -3.367 -0.949 1.00 0.00 C ATOM 309 CE1 PHE A 22 -6.768 -4.836 -3.259 1.00 0.00 C ATOM 310 CE2 PHE A 22 -8.336 -3.873 -1.696 1.00 0.00 C ATOM 311 CZ PHE A 22 -8.081 -4.606 -2.853 1.00 0.00 C ATOM 0 H PHE A 22 -2.888 -2.073 0.795 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.765 -1.917 -1.952 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.057 -3.909 -0.399 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.184 -2.959 0.548 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.691 -4.522 -2.821 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.477 -2.788 -0.059 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -6.573 -5.400 -4.159 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -9.354 -3.698 -1.380 1.00 0.00 H new ATOM 0 HZ PHE A 22 -8.902 -4.996 -3.436 1.00 0.00 H new ATOM 321 N SER A 23 -5.023 0.001 0.352 1.00 0.00 N ATOM 322 CA SER A 23 -5.766 1.241 0.554 1.00 0.00 C ATOM 323 C SER A 23 -5.043 2.402 -0.092 1.00 0.00 C ATOM 324 O SER A 23 -5.647 3.393 -0.513 1.00 0.00 O ATOM 325 CB SER A 23 -6.029 1.494 2.059 1.00 0.00 C ATOM 326 OG SER A 23 -6.558 2.800 2.320 1.00 0.00 O ATOM 0 H SER A 23 -4.502 -0.314 1.171 1.00 0.00 H new ATOM 0 HA SER A 23 -6.738 1.144 0.071 1.00 0.00 H new ATOM 0 HB2 SER A 23 -6.726 0.744 2.432 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.098 1.367 2.612 1.00 0.00 H new ATOM 0 HG SER A 23 -6.707 2.906 3.283 1.00 0.00 H new ATOM 332 N ALA A 24 -3.732 2.287 -0.195 1.00 0.00 N ATOM 333 CA ALA A 24 -2.918 3.280 -0.896 1.00 0.00 C ATOM 334 C ALA A 24 -2.882 3.024 -2.385 1.00 0.00 C ATOM 335 O ALA A 24 -2.660 3.941 -3.190 1.00 0.00 O ATOM 336 CB ALA A 24 -1.517 3.260 -0.258 1.00 0.00 C ATOM 0 H ALA A 24 -3.199 1.512 0.199 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.353 4.274 -0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.880 3.990 -0.757 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.596 3.509 0.800 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.083 2.266 -0.365 1.00 0.00 H new ATOM 342 N GLY A 25 -3.111 1.791 -2.789 1.00 0.00 N ATOM 343 CA GLY A 25 -3.218 1.457 -4.212 1.00 0.00 C ATOM 344 C GLY A 25 -4.620 1.770 -4.694 1.00 0.00 C ATOM 345 O GLY A 25 -4.849 2.332 -5.766 1.00 0.00 O ATOM 0 H GLY A 25 -3.228 0.997 -2.159 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.488 2.026 -4.787 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.994 0.402 -4.368 1.00 0.00 H new ATOM 349 N VAL A 26 -5.583 1.401 -3.859 1.00 0.00 N ATOM 350 CA VAL A 26 -6.978 1.762 -4.088 1.00 0.00 C ATOM 351 C VAL A 26 -7.121 3.260 -4.244 1.00 0.00 C ATOM 352 O VAL A 26 -7.869 3.763 -5.086 1.00 0.00 O ATOM 353 CB VAL A 26 -7.877 1.240 -2.898 1.00 0.00 C ATOM 354 CG1 VAL A 26 -9.220 1.988 -2.668 1.00 0.00 C ATOM 355 CG2 VAL A 26 -8.258 -0.256 -3.009 1.00 0.00 C ATOM 0 H VAL A 26 -5.424 0.851 -3.015 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.313 1.290 -5.012 1.00 0.00 H new ATOM 0 HB VAL A 26 -7.207 1.432 -2.060 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -9.747 1.539 -1.826 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -9.020 3.038 -2.453 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.837 1.912 -3.564 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -8.875 -0.539 -2.156 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -8.815 -0.422 -3.931 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.352 -0.862 -3.019 1.00 0.00 H new ATOM 365 N HIS A 27 -6.383 3.994 -3.429 1.00 0.00 N ATOM 366 CA HIS A 27 -6.336 5.450 -3.533 1.00 0.00 C ATOM 367 C HIS A 27 -5.674 5.878 -4.820 1.00 0.00 C ATOM 368 O HIS A 27 -6.109 6.812 -5.500 1.00 0.00 O ATOM 369 CB HIS A 27 -5.527 5.948 -2.323 1.00 0.00 C ATOM 370 CG HIS A 27 -6.148 7.150 -1.675 1.00 0.00 C ATOM 371 ND1 HIS A 27 -5.460 8.181 -1.040 1.00 0.00 N ATOM 372 CD2 HIS A 27 -7.520 7.361 -1.644 1.00 0.00 C ATOM 373 CE1 HIS A 27 -6.497 8.953 -0.664 1.00 0.00 C ATOM 374 NE2 HIS A 27 -7.753 8.540 -0.984 1.00 0.00 N ATOM 0 H HIS A 27 -5.804 3.607 -2.683 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.342 5.870 -3.538 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.444 5.146 -1.590 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.514 6.194 -2.643 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.272 6.710 -2.066 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -6.336 9.874 -0.124 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.644 8.994 -0.783 1.00 0.00 H new ATOM 383 N ARG A 28 -4.593 5.204 -5.170 1.00 0.00 N ATOM 384 CA ARG A 28 -3.808 5.568 -6.347 1.00 0.00 C ATOM 385 C ARG A 28 -4.675 5.610 -7.583 1.00 0.00 C ATOM 386 O ARG A 28 -4.499 6.442 -8.477 1.00 0.00 O ATOM 387 CB ARG A 28 -2.641 4.556 -6.509 1.00 0.00 C ATOM 388 CG ARG A 28 -1.490 5.029 -7.436 1.00 0.00 C ATOM 389 CD ARG A 28 -0.808 6.304 -6.923 1.00 0.00 C ATOM 390 NE ARG A 28 -0.841 7.321 -8.004 1.00 0.00 N ATOM 391 CZ ARG A 28 -0.829 8.635 -7.826 1.00 0.00 C ATOM 392 NH1 ARG A 28 -0.791 9.217 -6.664 1.00 0.00 N ATOM 393 NH2 ARG A 28 -0.857 9.377 -8.876 1.00 0.00 N ATOM 0 H ARG A 28 -4.234 4.399 -4.657 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.396 6.568 -6.213 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.228 4.339 -5.524 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.042 3.621 -6.900 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.749 4.235 -7.524 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.884 5.209 -8.436 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -1.320 6.677 -6.036 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.221 6.093 -6.632 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.876 6.980 -8.965 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.768 8.655 -5.813 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.784 10.235 -6.604 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.887 8.950 -9.802 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.849 10.393 -8.783 1.00 0.00 H new ATOM 407 N LEU A 29 -5.640 4.712 -7.643 1.00 0.00 N ATOM 408 CA LEU A 29 -6.599 4.677 -8.744 1.00 0.00 C ATOM 409 C LEU A 29 -7.744 5.629 -8.497 1.00 0.00 C ATOM 410 O LEU A 29 -8.279 6.259 -9.416 1.00 0.00 O ATOM 411 CB LEU A 29 -7.120 3.229 -8.968 1.00 0.00 C ATOM 412 CG LEU A 29 -6.119 2.055 -8.785 1.00 0.00 C ATOM 413 CD1 LEU A 29 -6.563 0.848 -9.624 1.00 0.00 C ATOM 414 CD2 LEU A 29 -4.678 2.441 -9.155 1.00 0.00 C ATOM 0 H LEU A 29 -5.786 3.989 -6.938 1.00 0.00 H new ATOM 0 HA LEU A 29 -6.087 5.001 -9.650 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.954 3.065 -8.286 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -7.520 3.171 -9.980 1.00 0.00 H new ATOM 0 HG LEU A 29 -6.124 1.797 -7.726 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.855 0.031 -9.489 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -7.554 0.527 -9.303 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.596 1.129 -10.677 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.022 1.583 -9.008 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -4.641 2.751 -10.199 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.347 3.263 -8.521 1.00 0.00 H new