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= -0.0174 X(o=-0.017,f=0) USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 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= 0 K(o=0,f=-0.67) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 74 N ASN A 5 19.588 2.129 3.156 1.00 0.00 N ATOM 75 CA ASN A 5 19.760 0.709 3.460 1.00 0.00 C ATOM 76 C ASN A 5 18.955 -0.161 2.525 1.00 0.00 C ATOM 77 O ASN A 5 19.435 -0.587 1.464 1.00 0.00 O ATOM 78 CB ASN A 5 19.362 0.448 4.942 1.00 0.00 C ATOM 79 CG ASN A 5 20.497 0.429 5.972 1.00 0.00 C ATOM 80 OD1 ASN A 5 20.469 1.113 6.985 1.00 0.00 O ATOM 81 ND2 ASN A 5 21.522 -0.352 5.764 1.00 0.00 N ATOM 0 HA ASN A 5 20.808 0.446 3.316 1.00 0.00 H new ATOM 0 HB2 ASN A 5 18.646 1.213 5.241 1.00 0.00 H new ATOM 0 HB3 ASN A 5 18.844 -0.510 4.990 1.00 0.00 H new ATOM 0 HD21 ASN A 5 22.284 -0.385 6.442 1.00 0.00 H new ATOM 0 HD22 ASN A 5 21.561 -0.929 4.924 1.00 0.00 H new ATOM 88 N GLY A 6 17.723 -0.460 2.892 1.00 0.00 N ATOM 89 CA GLY A 6 16.896 -1.391 2.127 1.00 0.00 C ATOM 90 C GLY A 6 15.439 -1.268 2.504 1.00 0.00 C ATOM 91 O GLY A 6 14.688 -2.247 2.537 1.00 0.00 O ATOM 0 H GLY A 6 17.266 -0.073 3.718 1.00 0.00 H new ATOM 0 HA2 GLY A 6 17.016 -1.196 1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.235 -2.412 2.304 1.00 0.00 H new ATOM 95 N VAL A 7 15.017 -0.055 2.809 1.00 0.00 N ATOM 96 CA VAL A 7 13.609 0.226 3.081 1.00 0.00 C ATOM 97 C VAL A 7 12.732 -0.157 1.910 1.00 0.00 C ATOM 98 O VAL A 7 11.520 -0.368 2.061 1.00 0.00 O ATOM 99 CB VAL A 7 13.426 1.755 3.438 1.00 0.00 C ATOM 100 CG1 VAL A 7 12.131 2.132 4.211 1.00 0.00 C ATOM 101 CG2 VAL A 7 14.586 2.346 4.276 1.00 0.00 C ATOM 0 H VAL A 7 15.628 0.759 2.876 1.00 0.00 H new ATOM 0 HA VAL A 7 13.298 -0.379 3.933 1.00 0.00 H new ATOM 0 HB VAL A 7 13.387 2.179 2.434 1.00 0.00 H new ATOM 0 HG11 VAL A 7 12.119 3.206 4.398 1.00 0.00 H new ATOM 0 HG12 VAL A 7 11.260 1.857 3.617 1.00 0.00 H new ATOM 0 HG13 VAL A 7 12.106 1.598 5.161 1.00 0.00 H new ATOM 0 HG21 VAL A 7 14.388 3.398 4.481 1.00 0.00 H new ATOM 0 HG22 VAL A 7 14.668 1.803 5.217 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.520 2.254 3.721 1.00 0.00 H new ATOM 111 N HIS A 8 13.309 -0.235 0.727 1.00 0.00 N ATOM 112 CA HIS A 8 12.598 -0.709 -0.459 1.00 0.00 C ATOM 113 C HIS A 8 11.536 0.281 -0.879 1.00 0.00 C ATOM 114 O HIS A 8 10.333 0.012 -0.830 1.00 0.00 O ATOM 115 CB HIS A 8 11.959 -2.056 -0.079 1.00 0.00 C ATOM 116 CG HIS A 8 11.810 -2.968 -1.262 1.00 0.00 C ATOM 117 ND1 HIS A 8 12.737 -3.920 -1.679 1.00 0.00 N ATOM 118 CD2 HIS A 8 10.693 -2.951 -2.086 1.00 0.00 C ATOM 119 CE1 HIS A 8 12.094 -4.411 -2.755 1.00 0.00 C ATOM 120 NE2 HIS A 8 10.874 -3.894 -3.064 1.00 0.00 N ATOM 0 H HIS A 8 14.280 0.026 0.554 1.00 0.00 H new ATOM 0 HA HIS A 8 13.280 -0.821 -1.302 1.00 0.00 H new ATOM 0 HB2 HIS A 8 12.570 -2.545 0.679 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.980 -1.879 0.366 1.00 0.00 H new ATOM 0 HD2 HIS A 8 9.833 -2.308 -1.976 1.00 0.00 H new ATOM 0 HE1 HIS A 8 12.534 -5.193 -3.356 1.00 0.00 H new ATOM 0 HE2 HIS A 8 10.250 -4.145 -3.831 1.00 0.00 H new ATOM 129 N CYS A 9 11.977 1.455 -1.290 1.00 0.00 N ATOM 130 CA CYS A 9 11.087 2.475 -1.836 1.00 0.00 C ATOM 131 C CYS A 9 10.956 2.333 -3.334 1.00 0.00 C ATOM 132 O CYS A 9 11.516 1.427 -3.958 1.00 0.00 O ATOM 133 CB CYS A 9 11.616 3.862 -1.421 1.00 0.00 C ATOM 134 SG CYS A 9 11.994 3.901 0.346 1.00 0.00 S ATOM 0 H CYS A 9 12.958 1.733 -1.257 1.00 0.00 H new ATOM 0 HA CYS A 9 10.082 2.351 -1.432 1.00 0.00 H new ATOM 0 HB2 CYS A 9 12.511 4.101 -1.995 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.874 4.625 -1.656 1.00 0.00 H new ATOM 139 N THR A 10 10.205 3.236 -3.938 1.00 0.00 N ATOM 140 CA THR A 10 10.079 3.286 -5.392 1.00 0.00 C ATOM 141 C THR A 10 9.569 4.633 -5.845 1.00 0.00 C ATOM 142 O THR A 10 10.196 5.334 -6.644 1.00 0.00 O ATOM 143 CB THR A 10 9.142 2.139 -5.902 1.00 0.00 C ATOM 144 OG1 THR A 10 8.336 2.597 -6.979 1.00 0.00 O ATOM 145 CG2 THR A 10 8.135 1.572 -4.878 1.00 0.00 C ATOM 0 H THR A 10 9.669 3.950 -3.445 1.00 0.00 H new ATOM 0 HA THR A 10 11.069 3.140 -5.823 1.00 0.00 H new ATOM 0 HB THR A 10 9.851 1.354 -6.166 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.758 1.869 -7.287 1.00 0.00 H new ATOM 0 HG21 THR A 10 7.543 0.786 -5.347 1.00 0.00 H new ATOM 0 HG22 THR A 10 8.676 1.160 -4.026 1.00 0.00 H new ATOM 0 HG23 THR A 10 7.474 2.369 -4.538 1.00 0.00 H new ATOM 153 N LYS A 11 8.415 5.017 -5.332 1.00 0.00 N ATOM 154 CA LYS A 11 7.765 6.267 -5.723 1.00 0.00 C ATOM 155 C LYS A 11 7.655 7.192 -4.524 1.00 0.00 C ATOM 156 O LYS A 11 8.625 7.825 -4.103 1.00 0.00 O ATOM 157 CB LYS A 11 6.400 5.923 -6.400 1.00 0.00 C ATOM 158 CG LYS A 11 6.518 5.700 -7.928 1.00 0.00 C ATOM 159 CD LYS A 11 5.664 4.556 -8.482 1.00 0.00 C ATOM 160 CE LYS A 11 4.860 5.064 -9.686 1.00 0.00 C ATOM 161 NZ LYS A 11 3.718 5.865 -9.210 1.00 0.00 N ATOM 0 H LYS A 11 7.899 4.479 -4.636 1.00 0.00 H new ATOM 0 HA LYS A 11 8.356 6.815 -6.457 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.989 5.025 -5.939 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.693 6.731 -6.210 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.238 6.622 -8.437 1.00 0.00 H new ATOM 0 HG3 LYS A 11 7.562 5.505 -8.172 1.00 0.00 H new ATOM 0 HD2 LYS A 11 6.300 3.723 -8.780 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.990 4.183 -7.711 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.496 5.667 -10.334 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.505 4.223 -10.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.172 6.210 -10.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.107 5.276 -8.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.068 6.675 -8.660 1.00 0.00 H new ATOM 175 N SER A 12 6.457 7.279 -3.981 1.00 0.00 N ATOM 176 CA SER A 12 6.159 8.205 -2.893 1.00 0.00 C ATOM 177 C SER A 12 6.377 7.555 -1.548 1.00 0.00 C ATOM 178 O SER A 12 6.866 8.173 -0.597 1.00 0.00 O ATOM 179 CB SER A 12 4.720 8.766 -3.027 1.00 0.00 C ATOM 180 OG SER A 12 3.761 8.023 -2.267 1.00 0.00 O ATOM 0 H SER A 12 5.661 6.714 -4.277 1.00 0.00 H new ATOM 0 HA SER A 12 6.851 9.044 -2.963 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.709 9.806 -2.700 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.429 8.759 -4.077 1.00 0.00 H new ATOM 0 HG SER A 12 2.872 8.419 -2.385 1.00 0.00 H new ATOM 186 N GLY A 13 6.017 6.289 -1.446 1.00 0.00 N ATOM 187 CA GLY A 13 6.067 5.572 -0.175 1.00 0.00 C ATOM 188 C GLY A 13 7.183 4.555 -0.163 1.00 0.00 C ATOM 189 O GLY A 13 7.890 4.346 -1.153 1.00 0.00 O ATOM 0 H GLY A 13 5.684 5.729 -2.231 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.210 6.282 0.640 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.114 5.072 0.001 1.00 0.00 H new ATOM 193 N CYS A 14 7.350 3.895 0.968 1.00 0.00 N ATOM 194 CA CYS A 14 8.400 2.895 1.139 1.00 0.00 C ATOM 195 C CYS A 14 7.835 1.605 1.682 1.00 0.00 C ATOM 196 O CYS A 14 7.793 0.572 1.008 1.00 0.00 O ATOM 197 CB CYS A 14 9.497 3.485 2.047 1.00 0.00 C ATOM 198 SG CYS A 14 10.382 4.814 1.201 1.00 0.00 S ATOM 0 H CYS A 14 6.767 4.032 1.794 1.00 0.00 H new ATOM 0 HA CYS A 14 8.843 2.648 0.174 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.050 3.866 2.965 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.197 2.701 2.335 1.00 0.00 H new ATOM 203 N SER A 15 7.398 1.645 2.929 1.00 0.00 N ATOM 204 CA SER A 15 6.738 0.501 3.551 1.00 0.00 C ATOM 205 C SER A 15 7.682 -0.672 3.664 1.00 0.00 C ATOM 206 O SER A 15 7.719 -1.566 2.814 1.00 0.00 O ATOM 207 CB SER A 15 5.449 0.122 2.780 1.00 0.00 C ATOM 208 OG SER A 15 4.712 1.265 2.332 1.00 0.00 O ATOM 0 H SER A 15 7.487 2.460 3.536 1.00 0.00 H new ATOM 0 HA SER A 15 6.446 0.784 4.562 1.00 0.00 H new ATOM 0 HB2 SER A 15 5.714 -0.493 1.920 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.812 -0.486 3.423 1.00 0.00 H new ATOM 0 HG SER A 15 3.911 0.970 1.851 1.00 0.00 H new ATOM 214 N VAL A 16 8.459 -0.691 4.732 1.00 0.00 N ATOM 215 CA VAL A 16 9.479 -1.717 4.926 1.00 0.00 C ATOM 216 C VAL A 16 9.067 -2.695 6.000 1.00 0.00 C ATOM 217 O VAL A 16 9.680 -2.791 7.067 1.00 0.00 O ATOM 218 CB VAL A 16 10.861 -1.039 5.286 1.00 0.00 C ATOM 219 CG1 VAL A 16 10.868 -0.104 6.527 1.00 0.00 C ATOM 220 CG2 VAL A 16 12.010 -2.047 5.529 1.00 0.00 C ATOM 0 H VAL A 16 8.406 -0.005 5.485 1.00 0.00 H new ATOM 0 HA VAL A 16 9.591 -2.275 3.996 1.00 0.00 H new ATOM 0 HB VAL A 16 11.019 -0.447 4.385 1.00 0.00 H new ATOM 0 HG11 VAL A 16 11.870 0.300 6.672 1.00 0.00 H new ATOM 0 HG12 VAL A 16 10.165 0.714 6.370 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.574 -0.670 7.411 1.00 0.00 H new ATOM 0 HG21 VAL A 16 12.924 -1.505 5.771 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.748 -2.704 6.358 1.00 0.00 H new ATOM 0 HG23 VAL A 16 12.168 -2.642 4.630 1.00 0.00 H new ATOM 230 N ASN A 17 8.006 -3.435 5.736 1.00 0.00 N ATOM 231 CA ASN A 17 7.566 -4.498 6.635 1.00 0.00 C ATOM 232 C ASN A 17 8.686 -5.477 6.899 1.00 0.00 C ATOM 233 O ASN A 17 9.223 -6.114 5.989 1.00 0.00 O ATOM 234 CB ASN A 17 6.331 -5.223 6.023 1.00 0.00 C ATOM 235 CG ASN A 17 5.513 -6.117 6.961 1.00 0.00 C ATOM 236 OD1 ASN A 17 5.867 -6.361 8.104 1.00 0.00 O ATOM 237 ND2 ASN A 17 4.398 -6.634 6.520 1.00 0.00 N ATOM 0 H ASN A 17 7.427 -3.322 4.904 1.00 0.00 H new ATOM 0 HA ASN A 17 7.280 -4.057 7.590 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.664 -4.466 5.610 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.676 -5.834 5.189 1.00 0.00 H new ATOM 0 HD21 ASN A 17 3.837 -7.231 7.128 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.088 -6.440 5.568 1.00 0.00 H new ATOM 244 N TRP A 18 9.065 -5.601 8.157 1.00 0.00 N ATOM 245 CA TRP A 18 10.208 -6.423 8.544 1.00 0.00 C ATOM 246 C TRP A 18 9.912 -7.891 8.355 1.00 0.00 C ATOM 247 O TRP A 18 10.781 -8.691 7.994 1.00 0.00 O ATOM 248 CB TRP A 18 10.552 -6.143 10.034 1.00 0.00 C ATOM 249 CG TRP A 18 11.165 -4.765 10.302 1.00 0.00 C ATOM 250 CD1 TRP A 18 10.698 -3.827 11.245 1.00 0.00 C ATOM 251 CD2 TRP A 18 12.203 -4.147 9.636 1.00 0.00 C ATOM 252 NE1 TRP A 18 11.422 -2.621 11.180 1.00 0.00 N ATOM 253 CE2 TRP A 18 12.351 -2.845 10.176 1.00 0.00 C ATOM 254 CE3 TRP A 18 13.038 -4.590 8.578 1.00 0.00 C ATOM 255 CZ2 TRP A 18 13.358 -1.987 9.682 1.00 0.00 C ATOM 256 CZ3 TRP A 18 13.997 -3.709 8.078 1.00 0.00 C ATOM 257 CH2 TRP A 18 14.150 -2.423 8.617 1.00 0.00 C ATOM 0 H TRP A 18 8.597 -5.141 8.938 1.00 0.00 H new ATOM 0 HA TRP A 18 11.056 -6.166 7.908 1.00 0.00 H new ATOM 0 HB2 TRP A 18 9.643 -6.243 10.627 1.00 0.00 H new ATOM 0 HB3 TRP A 18 11.246 -6.908 10.382 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.885 -4.011 11.932 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.293 -1.779 11.741 1.00 0.00 H new ATOM 0 HE3 TRP A 18 12.934 -5.584 8.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 13.513 -1.012 10.119 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 14.632 -4.022 7.263 1.00 0.00 H new ATOM 0 HH2 TRP A 18 14.893 -1.758 8.201 1.00 0.00 H new ATOM 268 N GLY A 19 8.674 -8.274 8.608 1.00 0.00 N ATOM 269 CA GLY A 19 8.226 -9.644 8.372 1.00 0.00 C ATOM 270 C GLY A 19 8.233 -9.967 6.897 1.00 0.00 C ATOM 271 O GLY A 19 8.567 -11.076 6.471 1.00 0.00 O ATOM 0 H GLY A 19 7.953 -7.655 8.979 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.875 -10.340 8.904 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.221 -9.776 8.773 1.00 0.00 H new ATOM 275 N GLU A 20 7.872 -8.987 6.090 1.00 0.00 N ATOM 276 CA GLU A 20 7.905 -9.123 4.636 1.00 0.00 C ATOM 277 C GLU A 20 9.318 -9.270 4.123 1.00 0.00 C ATOM 278 O GLU A 20 9.553 -9.824 3.038 1.00 0.00 O ATOM 279 CB GLU A 20 7.208 -7.881 4.012 1.00 0.00 C ATOM 280 CG GLU A 20 5.795 -8.097 3.376 1.00 0.00 C ATOM 281 CD GLU A 20 5.668 -8.048 1.852 1.00 0.00 C ATOM 282 OE1 GLU A 20 5.027 -7.186 1.264 1.00 0.00 O ATOM 283 OE2 GLU A 20 6.331 -9.051 1.213 1.00 0.00 O ATOM 0 H GLU A 20 7.548 -8.076 6.416 1.00 0.00 H new ATOM 0 HA GLU A 20 7.375 -10.030 4.346 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.117 -7.120 4.787 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.866 -7.475 3.243 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.426 -9.067 3.709 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.126 -7.342 3.789 1.00 0.00 H new ATOM 291 N ALA A 21 10.288 -8.773 4.867 1.00 0.00 N ATOM 292 CA ALA A 21 11.691 -8.872 4.468 1.00 0.00 C ATOM 293 C ALA A 21 12.223 -10.267 4.688 1.00 0.00 C ATOM 294 O ALA A 21 13.142 -10.727 4.000 1.00 0.00 O ATOM 295 CB ALA A 21 12.473 -7.805 5.252 1.00 0.00 C ATOM 0 H ALA A 21 10.136 -8.294 5.755 1.00 0.00 H new ATOM 0 HA ALA A 21 11.804 -8.685 3.400 1.00 0.00 H new ATOM 0 HB1 ALA A 21 13.527 -7.851 4.977 1.00 0.00 H new ATOM 0 HB2 ALA A 21 12.079 -6.817 5.014 1.00 0.00 H new ATOM 0 HB3 ALA A 21 12.368 -7.989 6.321 1.00 0.00 H new ATOM 301 N PHE A 22 11.673 -10.965 5.664 1.00 0.00 N ATOM 302 CA PHE A 22 12.002 -12.373 5.879 1.00 0.00 C ATOM 303 C PHE A 22 11.313 -13.237 4.845 1.00 0.00 C ATOM 304 O PHE A 22 11.776 -14.329 4.506 1.00 0.00 O ATOM 305 CB PHE A 22 11.559 -12.822 7.303 1.00 0.00 C ATOM 306 CG PHE A 22 12.263 -14.060 7.881 1.00 0.00 C ATOM 307 CD1 PHE A 22 13.480 -13.941 8.557 1.00 0.00 C ATOM 308 CD2 PHE A 22 11.659 -15.317 7.765 1.00 0.00 C ATOM 309 CE1 PHE A 22 14.089 -15.068 9.104 1.00 0.00 C ATOM 310 CE2 PHE A 22 12.268 -16.442 8.310 1.00 0.00 C ATOM 311 CZ PHE A 22 13.484 -16.318 8.979 1.00 0.00 C ATOM 0 H PHE A 22 10.995 -10.585 6.324 1.00 0.00 H new ATOM 0 HA PHE A 22 13.082 -12.489 5.785 1.00 0.00 H new ATOM 0 HB2 PHE A 22 11.717 -11.989 7.988 1.00 0.00 H new ATOM 0 HB3 PHE A 22 10.487 -13.018 7.281 1.00 0.00 H new ATOM 0 HD1 PHE A 22 13.949 -12.973 8.656 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.715 -15.414 7.249 1.00 0.00 H new ATOM 0 HE1 PHE A 22 15.030 -14.974 9.625 1.00 0.00 H new ATOM 0 HE2 PHE A 22 11.799 -17.410 8.215 1.00 0.00 H new ATOM 0 HZ PHE A 22 13.959 -17.191 9.401 1.00 0.00 H new ATOM 321 N SER A 23 10.188 -12.762 4.347 1.00 0.00 N ATOM 322 CA SER A 23 9.506 -13.405 3.227 1.00 0.00 C ATOM 323 C SER A 23 10.191 -13.057 1.924 1.00 0.00 C ATOM 324 O SER A 23 10.167 -13.816 0.951 1.00 0.00 O ATOM 325 CB SER A 23 8.002 -13.035 3.205 1.00 0.00 C ATOM 326 OG SER A 23 7.157 -14.154 2.917 1.00 0.00 O ATOM 0 H SER A 23 9.720 -11.927 4.699 1.00 0.00 H new ATOM 0 HA SER A 23 9.567 -14.486 3.356 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.722 -12.614 4.171 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.835 -12.258 2.459 1.00 0.00 H new ATOM 0 HG SER A 23 6.220 -13.865 2.917 1.00 0.00 H new ATOM 332 N ALA A 24 10.824 -11.899 1.895 1.00 0.00 N ATOM 333 CA ALA A 24 11.633 -11.477 0.752 1.00 0.00 C ATOM 334 C ALA A 24 13.021 -12.070 0.802 1.00 0.00 C ATOM 335 O ALA A 24 13.697 -12.213 -0.229 1.00 0.00 O ATOM 336 CB ALA A 24 11.646 -9.938 0.740 1.00 0.00 C ATOM 0 H ALA A 24 10.796 -11.222 2.657 1.00 0.00 H new ATOM 0 HA ALA A 24 11.201 -11.845 -0.179 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.242 -9.586 -0.102 1.00 0.00 H new ATOM 0 HB2 ALA A 24 10.626 -9.566 0.643 1.00 0.00 H new ATOM 0 HB3 ALA A 24 12.079 -9.571 1.670 1.00 0.00 H new ATOM 342 N GLY A 25 13.476 -12.440 1.982 1.00 0.00 N ATOM 343 CA GLY A 25 14.756 -13.140 2.127 1.00 0.00 C ATOM 344 C GLY A 25 14.543 -14.621 1.888 1.00 0.00 C ATOM 345 O GLY A 25 15.298 -15.300 1.190 1.00 0.00 O ATOM 0 H GLY A 25 12.985 -12.272 2.860 1.00 0.00 H new ATOM 0 HA2 GLY A 25 15.483 -12.745 1.417 1.00 0.00 H new ATOM 0 HA3 GLY A 25 15.163 -12.975 3.124 1.00 0.00 H new ATOM 349 N VAL A 26 13.469 -15.125 2.480 1.00 0.00 N ATOM 350 CA VAL A 26 13.025 -16.493 2.233 1.00 0.00 C ATOM 351 C VAL A 26 12.810 -16.721 0.752 1.00 0.00 C ATOM 352 O VAL A 26 13.087 -17.793 0.208 1.00 0.00 O ATOM 353 CB VAL A 26 11.698 -16.787 3.038 1.00 0.00 C ATOM 354 CG1 VAL A 26 10.810 -17.945 2.503 1.00 0.00 C ATOM 355 CG2 VAL A 26 11.930 -17.110 4.534 1.00 0.00 C ATOM 0 H VAL A 26 12.886 -14.606 3.137 1.00 0.00 H new ATOM 0 HA VAL A 26 13.800 -17.179 2.575 1.00 0.00 H new ATOM 0 HB VAL A 26 11.180 -15.838 2.899 1.00 0.00 H new ATOM 0 HG11 VAL A 26 9.930 -18.051 3.137 1.00 0.00 H new ATOM 0 HG12 VAL A 26 10.498 -17.723 1.483 1.00 0.00 H new ATOM 0 HG13 VAL A 26 11.379 -18.875 2.514 1.00 0.00 H new ATOM 0 HG21 VAL A 26 10.972 -17.300 5.018 1.00 0.00 H new ATOM 0 HG22 VAL A 26 12.562 -17.993 4.622 1.00 0.00 H new ATOM 0 HG23 VAL A 26 12.419 -16.264 5.017 1.00 0.00 H new ATOM 365 N HIS A 27 12.309 -15.699 0.083 1.00 0.00 N ATOM 366 CA HIS A 27 12.086 -15.750 -1.360 1.00 0.00 C ATOM 367 C HIS A 27 13.389 -15.621 -2.112 1.00 0.00 C ATOM 368 O HIS A 27 13.571 -16.168 -3.203 1.00 0.00 O ATOM 369 CB HIS A 27 11.155 -14.572 -1.694 1.00 0.00 C ATOM 370 CG HIS A 27 10.534 -14.699 -3.054 1.00 0.00 C ATOM 371 ND1 HIS A 27 11.058 -14.189 -4.240 1.00 0.00 N ATOM 372 CD2 HIS A 27 9.334 -15.361 -3.272 1.00 0.00 C ATOM 373 CE1 HIS A 27 10.107 -14.592 -5.103 1.00 0.00 C ATOM 374 NE2 HIS A 27 9.050 -15.294 -4.612 1.00 0.00 N ATOM 0 H HIS A 27 12.045 -14.814 0.516 1.00 0.00 H new ATOM 0 HA HIS A 27 11.645 -16.703 -1.653 1.00 0.00 H new ATOM 0 HB2 HIS A 27 10.368 -14.511 -0.943 1.00 0.00 H new ATOM 0 HB3 HIS A 27 11.719 -13.641 -1.641 1.00 0.00 H new ATOM 0 HD2 HIS A 27 8.730 -15.844 -2.519 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.181 -14.364 -6.156 1.00 0.00 H new ATOM 0 HE2 HIS A 27 8.248 -15.675 -5.114 1.00 0.00 H new ATOM 383 N ARG A 28 14.317 -14.878 -1.538 1.00 0.00 N ATOM 384 CA ARG A 28 15.661 -14.754 -2.094 1.00 0.00 C ATOM 385 C ARG A 28 16.290 -16.112 -2.295 1.00 0.00 C ATOM 386 O ARG A 28 16.901 -16.404 -3.327 1.00 0.00 O ATOM 387 CB ARG A 28 16.517 -13.868 -1.147 1.00 0.00 C ATOM 388 CG ARG A 28 17.991 -13.671 -1.591 1.00 0.00 C ATOM 389 CD ARG A 28 18.431 -12.202 -1.534 1.00 0.00 C ATOM 390 NE ARG A 28 17.532 -11.411 -2.412 1.00 0.00 N ATOM 391 CZ ARG A 28 17.850 -10.273 -3.014 1.00 0.00 C ATOM 392 NH1 ARG A 28 19.006 -9.687 -2.912 1.00 0.00 N ATOM 393 NH2 ARG A 28 16.950 -9.717 -3.745 1.00 0.00 N ATOM 0 H ARG A 28 14.167 -14.346 -0.681 1.00 0.00 H new ATOM 0 HA ARG A 28 15.608 -14.280 -3.074 1.00 0.00 H new ATOM 0 HB2 ARG A 28 16.044 -12.889 -1.063 1.00 0.00 H new ATOM 0 HB3 ARG A 28 16.509 -14.312 -0.152 1.00 0.00 H new ATOM 0 HG2 ARG A 28 18.642 -14.267 -0.952 1.00 0.00 H new ATOM 0 HG3 ARG A 28 18.114 -14.044 -2.608 1.00 0.00 H new ATOM 0 HD2 ARG A 28 18.384 -11.831 -0.510 1.00 0.00 H new ATOM 0 HD3 ARG A 28 19.466 -12.103 -1.862 1.00 0.00 H new ATOM 0 HE ARG A 28 16.591 -11.773 -2.565 1.00 0.00 H new ATOM 0 HH11 ARG A 28 19.740 -10.103 -2.339 1.00 0.00 H new ATOM 0 HH12 ARG A 28 19.179 -8.811 -3.405 1.00 0.00 H new ATOM 0 HH21 ARG A 28 16.033 -10.152 -3.844 1.00 0.00 H new ATOM 0 HH22 ARG A 28 17.153 -8.841 -4.226 1.00 0.00 H new ATOM 407 N LEU A 29 16.144 -16.970 -1.302 1.00 0.00 N ATOM 408 CA LEU A 29 16.600 -18.353 -1.395 1.00 0.00 C ATOM 409 C LEU A 29 15.678 -19.177 -2.262 1.00 0.00 C ATOM 410 O LEU A 29 16.096 -20.113 -2.951 1.00 0.00 O ATOM 411 CB LEU A 29 16.733 -18.979 0.023 1.00 0.00 C ATOM 412 CG LEU A 29 17.227 -18.070 1.181 1.00 0.00 C ATOM 413 CD1 LEU A 29 17.685 -18.870 2.411 1.00 0.00 C ATOM 414 CD2 LEU A 29 18.370 -17.170 0.694 1.00 0.00 C ATOM 0 H LEU A 29 15.709 -16.734 -0.410 1.00 0.00 H new ATOM 0 HA LEU A 29 17.583 -18.353 -1.866 1.00 0.00 H new ATOM 0 HB2 LEU A 29 15.758 -19.377 0.304 1.00 0.00 H new ATOM 0 HB3 LEU A 29 17.415 -19.827 -0.049 1.00 0.00 H new ATOM 0 HG LEU A 29 16.377 -17.461 1.489 1.00 0.00 H new ATOM 0 HD11 LEU A 29 18.019 -18.183 3.188 1.00 0.00 H new ATOM 0 HD12 LEU A 29 16.854 -19.466 2.787 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.507 -19.529 2.131 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.709 -16.537 1.514 1.00 0.00 H new ATOM 0 HD22 LEU A 29 19.198 -17.789 0.347 1.00 0.00 H new ATOM 0 HD23 LEU A 29 18.017 -16.544 -0.126 1.00 0.00 H new