USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=5 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= -0.0155 X(o=-0.015,f=0) USER MOD Single : A 8 HIS : no HD1:sc= -0.222 X(o=-0.22,f=-0.45) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0714 USER MOD Single : A 11 LYS NZ :NH3+ 144:sc= -0.408 (180deg=-1.94!) USER MOD Single : A 12 SER OG : rot -47:sc= 0.299 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0985 USER MOD Single : A 17 ASN : amide:sc= -5.39! C(o=-5.4!,f=-8.2!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0826 X(o=-0.083,f=0) USER MOD ----------------------------------------------------------------- ATOM 74 N ASN A 5 17.412 -4.787 2.656 1.00 0.00 N ATOM 75 CA ASN A 5 16.740 -5.029 1.382 1.00 0.00 C ATOM 76 C ASN A 5 15.334 -4.475 1.385 1.00 0.00 C ATOM 77 O ASN A 5 14.809 -4.029 0.359 1.00 0.00 O ATOM 78 CB ASN A 5 16.726 -6.558 1.086 1.00 0.00 C ATOM 79 CG ASN A 5 17.911 -7.377 1.608 1.00 0.00 C ATOM 80 OD1 ASN A 5 17.761 -8.426 2.217 1.00 0.00 O ATOM 81 ND2 ASN A 5 19.122 -6.935 1.398 1.00 0.00 N ATOM 0 HA ASN A 5 17.291 -4.513 0.596 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.812 -6.977 1.508 1.00 0.00 H new ATOM 0 HB3 ASN A 5 16.670 -6.694 0.006 1.00 0.00 H new ATOM 0 HD21 ASN A 5 19.924 -7.464 1.740 1.00 0.00 H new ATOM 0 HD22 ASN A 5 19.265 -6.061 0.892 1.00 0.00 H new ATOM 88 N GLY A 6 14.692 -4.502 2.539 1.00 0.00 N ATOM 89 CA GLY A 6 13.301 -4.084 2.664 1.00 0.00 C ATOM 90 C GLY A 6 13.076 -2.616 2.393 1.00 0.00 C ATOM 91 O GLY A 6 11.930 -2.166 2.230 1.00 0.00 O ATOM 0 H GLY A 6 15.115 -4.812 3.414 1.00 0.00 H new ATOM 0 HA2 GLY A 6 12.693 -4.668 1.973 1.00 0.00 H new ATOM 0 HA3 GLY A 6 12.951 -4.315 3.670 1.00 0.00 H new ATOM 95 N VAL A 7 14.132 -1.828 2.349 1.00 0.00 N ATOM 96 CA VAL A 7 14.018 -0.378 2.218 1.00 0.00 C ATOM 97 C VAL A 7 14.214 0.052 0.783 1.00 0.00 C ATOM 98 O VAL A 7 15.036 0.910 0.454 1.00 0.00 O ATOM 99 CB VAL A 7 15.065 0.330 3.167 1.00 0.00 C ATOM 100 CG1 VAL A 7 14.983 1.875 3.152 1.00 0.00 C ATOM 101 CG2 VAL A 7 15.013 -0.067 4.669 1.00 0.00 C ATOM 0 H VAL A 7 15.092 -2.167 2.402 1.00 0.00 H new ATOM 0 HA VAL A 7 13.014 -0.078 2.518 1.00 0.00 H new ATOM 0 HB VAL A 7 15.992 -0.036 2.726 1.00 0.00 H new ATOM 0 HG11 VAL A 7 15.733 2.286 3.828 1.00 0.00 H new ATOM 0 HG12 VAL A 7 15.167 2.239 2.141 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.991 2.190 3.476 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.777 0.484 5.218 1.00 0.00 H new ATOM 0 HG22 VAL A 7 14.031 0.174 5.075 1.00 0.00 H new ATOM 0 HG23 VAL A 7 15.195 -1.137 4.769 1.00 0.00 H new ATOM 111 N HIS A 8 13.447 -0.564 -0.103 1.00 0.00 N ATOM 112 CA HIS A 8 13.424 -0.190 -1.514 1.00 0.00 C ATOM 113 C HIS A 8 12.303 0.789 -1.789 1.00 0.00 C ATOM 114 O HIS A 8 11.435 0.585 -2.640 1.00 0.00 O ATOM 115 CB HIS A 8 13.216 -1.483 -2.318 1.00 0.00 C ATOM 116 CG HIS A 8 13.307 -1.249 -3.799 1.00 0.00 C ATOM 117 ND1 HIS A 8 13.921 -0.160 -4.413 1.00 0.00 N ATOM 118 CD2 HIS A 8 12.768 -2.122 -4.733 1.00 0.00 C ATOM 119 CE1 HIS A 8 13.693 -0.465 -5.704 1.00 0.00 C ATOM 120 NE2 HIS A 8 13.019 -1.614 -5.981 1.00 0.00 N ATOM 0 H HIS A 8 12.823 -1.336 0.132 1.00 0.00 H new ATOM 0 HA HIS A 8 14.356 0.298 -1.798 1.00 0.00 H new ATOM 0 HB2 HIS A 8 13.964 -2.218 -2.021 1.00 0.00 H new ATOM 0 HB3 HIS A 8 12.241 -1.906 -2.078 1.00 0.00 H new ATOM 0 HD2 HIS A 8 12.243 -3.040 -4.515 1.00 0.00 H new ATOM 0 HE1 HIS A 8 14.035 0.183 -6.497 1.00 0.00 H new ATOM 0 HE2 HIS A 8 12.764 -2.001 -6.890 1.00 0.00 H new ATOM 129 N CYS A 9 12.313 1.876 -1.028 1.00 0.00 N ATOM 130 CA CYS A 9 11.388 2.986 -1.231 1.00 0.00 C ATOM 131 C CYS A 9 11.281 3.332 -2.699 1.00 0.00 C ATOM 132 O CYS A 9 12.177 3.954 -3.284 1.00 0.00 O ATOM 133 CB CYS A 9 11.857 4.185 -0.381 1.00 0.00 C ATOM 134 SG CYS A 9 11.972 3.753 1.370 1.00 0.00 S ATOM 0 H CYS A 9 12.962 2.014 -0.253 1.00 0.00 H new ATOM 0 HA CYS A 9 10.387 2.703 -0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 9 12.829 4.526 -0.737 1.00 0.00 H new ATOM 0 HB3 CYS A 9 11.162 5.015 -0.507 1.00 0.00 H new ATOM 139 N THR A 10 10.193 2.928 -3.328 1.00 0.00 N ATOM 140 CA THR A 10 10.038 3.087 -4.773 1.00 0.00 C ATOM 141 C THR A 10 9.770 4.525 -5.146 1.00 0.00 C ATOM 142 O THR A 10 10.700 5.340 -5.266 1.00 0.00 O ATOM 143 CB THR A 10 8.910 2.139 -5.307 1.00 0.00 C ATOM 144 OG1 THR A 10 7.877 1.997 -4.340 1.00 0.00 O ATOM 145 CG2 THR A 10 9.332 0.691 -5.636 1.00 0.00 C ATOM 0 H THR A 10 9.399 2.486 -2.865 1.00 0.00 H new ATOM 0 HA THR A 10 10.977 2.803 -5.248 1.00 0.00 H new ATOM 0 HB THR A 10 8.605 2.634 -6.229 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.180 1.403 -4.690 1.00 0.00 H new ATOM 0 HG21 THR A 10 8.468 0.133 -5.996 1.00 0.00 H new ATOM 0 HG22 THR A 10 10.103 0.703 -6.407 1.00 0.00 H new ATOM 0 HG23 THR A 10 9.724 0.213 -4.738 1.00 0.00 H new ATOM 153 N LYS A 11 8.514 4.887 -5.328 1.00 0.00 N ATOM 154 CA LYS A 11 8.159 6.219 -5.815 1.00 0.00 C ATOM 155 C LYS A 11 6.910 6.742 -5.148 1.00 0.00 C ATOM 156 O LYS A 11 6.194 7.597 -5.688 1.00 0.00 O ATOM 157 CB LYS A 11 7.980 6.162 -7.359 1.00 0.00 C ATOM 158 CG LYS A 11 6.538 5.817 -7.805 1.00 0.00 C ATOM 159 CD LYS A 11 6.442 4.945 -9.060 1.00 0.00 C ATOM 160 CE LYS A 11 5.900 3.562 -8.676 1.00 0.00 C ATOM 161 NZ LYS A 11 4.626 3.719 -7.952 1.00 0.00 N ATOM 0 H LYS A 11 7.715 4.279 -5.147 1.00 0.00 H new ATOM 0 HA LYS A 11 8.964 6.910 -5.565 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.262 7.125 -7.785 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.665 5.420 -7.768 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.032 5.306 -6.986 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.997 6.746 -7.984 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.787 5.414 -9.794 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.423 4.848 -9.525 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.751 2.957 -9.570 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.623 3.036 -8.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.984 2.942 -8.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.804 3.699 -6.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.190 4.627 -8.209 1.00 0.00 H new ATOM 175 N SER A 12 6.625 6.256 -3.955 1.00 0.00 N ATOM 176 CA SER A 12 5.388 6.599 -3.257 1.00 0.00 C ATOM 177 C SER A 12 5.538 6.383 -1.769 1.00 0.00 C ATOM 178 O SER A 12 4.591 6.042 -1.056 1.00 0.00 O ATOM 179 CB SER A 12 4.188 5.807 -3.832 1.00 0.00 C ATOM 180 OG SER A 12 2.927 6.266 -3.333 1.00 0.00 O ATOM 0 H SER A 12 7.233 5.618 -3.442 1.00 0.00 H new ATOM 0 HA SER A 12 5.185 7.658 -3.419 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.194 5.887 -4.919 1.00 0.00 H new ATOM 0 HB3 SER A 12 4.306 4.751 -3.589 1.00 0.00 H new ATOM 0 HG SER A 12 2.975 6.359 -2.359 1.00 0.00 H new ATOM 186 N GLY A 13 6.746 6.595 -1.279 1.00 0.00 N ATOM 187 CA GLY A 13 7.081 6.319 0.115 1.00 0.00 C ATOM 188 C GLY A 13 7.774 4.981 0.245 1.00 0.00 C ATOM 189 O GLY A 13 8.483 4.521 -0.654 1.00 0.00 O ATOM 0 H GLY A 13 7.523 6.962 -1.829 1.00 0.00 H new ATOM 0 HA2 GLY A 13 7.727 7.107 0.502 1.00 0.00 H new ATOM 0 HA3 GLY A 13 6.174 6.324 0.720 1.00 0.00 H new ATOM 193 N CYS A 14 7.563 4.333 1.376 1.00 0.00 N ATOM 194 CA CYS A 14 8.138 3.018 1.642 1.00 0.00 C ATOM 195 C CYS A 14 7.078 2.048 2.104 1.00 0.00 C ATOM 196 O CYS A 14 6.671 1.132 1.384 1.00 0.00 O ATOM 197 CB CYS A 14 9.275 3.183 2.670 1.00 0.00 C ATOM 198 SG CYS A 14 10.326 4.588 2.236 1.00 0.00 S ATOM 0 H CYS A 14 6.990 4.698 2.137 1.00 0.00 H new ATOM 0 HA CYS A 14 8.553 2.595 0.727 1.00 0.00 H new ATOM 0 HB2 CYS A 14 8.855 3.330 3.665 1.00 0.00 H new ATOM 0 HB3 CYS A 14 9.873 2.273 2.708 1.00 0.00 H new ATOM 203 N SER A 15 6.604 2.247 3.321 1.00 0.00 N ATOM 204 CA SER A 15 5.571 1.392 3.899 1.00 0.00 C ATOM 205 C SER A 15 5.962 -0.064 3.811 1.00 0.00 C ATOM 206 O SER A 15 5.164 -0.936 3.457 1.00 0.00 O ATOM 207 CB SER A 15 4.199 1.656 3.230 1.00 0.00 C ATOM 208 OG SER A 15 4.218 2.782 2.346 1.00 0.00 O ATOM 0 H SER A 15 6.918 2.998 3.936 1.00 0.00 H new ATOM 0 HA SER A 15 5.475 1.640 4.956 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.895 0.769 2.674 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.449 1.820 4.004 1.00 0.00 H new ATOM 0 HG SER A 15 3.329 2.902 1.950 1.00 0.00 H new ATOM 214 N VAL A 16 7.214 -0.346 4.124 1.00 0.00 N ATOM 215 CA VAL A 16 7.761 -1.691 3.979 1.00 0.00 C ATOM 216 C VAL A 16 6.977 -2.685 4.803 1.00 0.00 C ATOM 217 O VAL A 16 6.933 -2.624 6.034 1.00 0.00 O ATOM 218 CB VAL A 16 9.287 -1.700 4.391 1.00 0.00 C ATOM 219 CG1 VAL A 16 9.692 -0.755 5.556 1.00 0.00 C ATOM 220 CG2 VAL A 16 9.820 -3.097 4.794 1.00 0.00 C ATOM 0 H VAL A 16 7.878 0.340 4.483 1.00 0.00 H new ATOM 0 HA VAL A 16 7.678 -1.989 2.934 1.00 0.00 H new ATOM 0 HB VAL A 16 9.734 -1.343 3.463 1.00 0.00 H new ATOM 0 HG11 VAL A 16 10.761 -0.850 5.746 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.461 0.275 5.286 1.00 0.00 H new ATOM 0 HG13 VAL A 16 9.138 -1.027 6.454 1.00 0.00 H new ATOM 0 HG21 VAL A 16 10.874 -3.021 5.063 1.00 0.00 H new ATOM 0 HG22 VAL A 16 9.254 -3.470 5.647 1.00 0.00 H new ATOM 0 HG23 VAL A 16 9.709 -3.785 3.956 1.00 0.00 H new ATOM 230 N ASN A 17 6.333 -3.617 4.125 1.00 0.00 N ATOM 231 CA ASN A 17 5.603 -4.694 4.787 1.00 0.00 C ATOM 232 C ASN A 17 6.449 -5.941 4.883 1.00 0.00 C ATOM 233 O ASN A 17 7.178 -6.309 3.957 1.00 0.00 O ATOM 234 CB ASN A 17 4.284 -4.980 4.011 1.00 0.00 C ATOM 235 CG ASN A 17 3.317 -5.992 4.633 1.00 0.00 C ATOM 236 OD1 ASN A 17 3.536 -6.530 5.708 1.00 0.00 O ATOM 237 ND2 ASN A 17 2.220 -6.290 3.989 1.00 0.00 N ATOM 0 H ASN A 17 6.298 -3.653 3.106 1.00 0.00 H new ATOM 0 HA ASN A 17 5.359 -4.383 5.803 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.753 -4.036 3.886 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.547 -5.332 3.013 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.563 -6.962 4.385 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.021 -5.851 3.090 1.00 0.00 H new ATOM 244 N TRP A 18 6.374 -6.608 6.020 1.00 0.00 N ATOM 245 CA TRP A 18 7.219 -7.767 6.293 1.00 0.00 C ATOM 246 C TRP A 18 6.579 -9.039 5.791 1.00 0.00 C ATOM 247 O TRP A 18 7.237 -9.924 5.235 1.00 0.00 O ATOM 248 CB TRP A 18 7.461 -7.870 7.825 1.00 0.00 C ATOM 249 CG TRP A 18 8.234 -6.695 8.432 1.00 0.00 C ATOM 250 CD1 TRP A 18 7.797 -5.891 9.505 1.00 0.00 C ATOM 251 CD2 TRP A 18 9.428 -6.148 8.011 1.00 0.00 C ATOM 252 NE1 TRP A 18 8.702 -4.845 9.772 1.00 0.00 N ATOM 253 CE2 TRP A 18 9.704 -5.026 8.831 1.00 0.00 C ATOM 254 CE3 TRP A 18 10.316 -6.516 6.967 1.00 0.00 C ATOM 255 CZ2 TRP A 18 10.884 -4.277 8.628 1.00 0.00 C ATOM 256 CZ3 TRP A 18 11.449 -5.731 6.755 1.00 0.00 C ATOM 257 CH2 TRP A 18 11.745 -4.645 7.591 1.00 0.00 C ATOM 0 H TRP A 18 5.734 -6.369 6.777 1.00 0.00 H new ATOM 0 HA TRP A 18 8.167 -7.638 5.771 1.00 0.00 H new ATOM 0 HB2 TRP A 18 6.497 -7.951 8.327 1.00 0.00 H new ATOM 0 HB3 TRP A 18 8.006 -8.791 8.032 1.00 0.00 H new ATOM 0 HD1 TRP A 18 6.882 -6.057 10.054 1.00 0.00 H new ATOM 0 HE1 TRP A 18 8.636 -4.123 10.490 1.00 0.00 H new ATOM 0 HE3 TRP A 18 10.119 -7.382 6.352 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 11.117 -3.435 9.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 12.110 -5.964 5.933 1.00 0.00 H new ATOM 0 HH2 TRP A 18 12.654 -4.084 7.431 1.00 0.00 H new ATOM 268 N GLY A 19 5.280 -9.158 5.990 1.00 0.00 N ATOM 269 CA GLY A 19 4.517 -10.282 5.453 1.00 0.00 C ATOM 270 C GLY A 19 4.440 -10.205 3.946 1.00 0.00 C ATOM 271 O GLY A 19 4.579 -11.200 3.230 1.00 0.00 O ATOM 0 H GLY A 19 4.723 -8.489 6.522 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.985 -11.221 5.751 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.512 -10.279 5.874 1.00 0.00 H new ATOM 275 N GLU A 20 4.221 -9.003 3.445 1.00 0.00 N ATOM 276 CA GLU A 20 4.236 -8.740 2.009 1.00 0.00 C ATOM 277 C GLU A 20 5.609 -8.981 1.429 1.00 0.00 C ATOM 278 O GLU A 20 5.769 -9.373 0.270 1.00 0.00 O ATOM 279 CB GLU A 20 3.775 -7.274 1.773 1.00 0.00 C ATOM 280 CG GLU A 20 4.484 -6.472 0.632 1.00 0.00 C ATOM 281 CD GLU A 20 4.339 -6.970 -0.808 1.00 0.00 C ATOM 282 OE1 GLU A 20 5.296 -7.144 -1.551 1.00 0.00 O ATOM 283 OE2 GLU A 20 3.050 -7.198 -1.183 1.00 0.00 O ATOM 0 H GLU A 20 4.028 -8.180 4.016 1.00 0.00 H new ATOM 0 HA GLU A 20 3.554 -9.423 1.502 1.00 0.00 H new ATOM 0 HB2 GLU A 20 2.706 -7.287 1.562 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.909 -6.724 2.705 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.114 -5.447 0.667 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.548 -6.435 0.865 1.00 0.00 H new ATOM 291 N ALA A 21 6.628 -8.735 2.231 1.00 0.00 N ATOM 292 CA ALA A 21 8.012 -8.957 1.814 1.00 0.00 C ATOM 293 C ALA A 21 8.348 -10.428 1.761 1.00 0.00 C ATOM 294 O ALA A 21 9.310 -10.844 1.099 1.00 0.00 O ATOM 295 CB ALA A 21 8.916 -8.176 2.783 1.00 0.00 C ATOM 0 H ALA A 21 6.529 -8.379 3.182 1.00 0.00 H new ATOM 0 HA ALA A 21 8.169 -8.594 0.798 1.00 0.00 H new ATOM 0 HB1 ALA A 21 9.959 -8.319 2.502 1.00 0.00 H new ATOM 0 HB2 ALA A 21 8.669 -7.115 2.736 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.761 -8.540 3.799 1.00 0.00 H new ATOM 301 N PHE A 22 7.594 -11.247 2.469 1.00 0.00 N ATOM 302 CA PHE A 22 7.739 -12.700 2.373 1.00 0.00 C ATOM 303 C PHE A 22 7.046 -13.211 1.128 1.00 0.00 C ATOM 304 O PHE A 22 7.440 -14.217 0.535 1.00 0.00 O ATOM 305 CB PHE A 22 7.126 -13.384 3.631 1.00 0.00 C ATOM 306 CG PHE A 22 7.008 -14.916 3.597 1.00 0.00 C ATOM 307 CD1 PHE A 22 8.048 -15.723 4.064 1.00 0.00 C ATOM 308 CD2 PHE A 22 5.821 -15.508 3.151 1.00 0.00 C ATOM 309 CE1 PHE A 22 7.903 -17.108 4.081 1.00 0.00 C ATOM 310 CE2 PHE A 22 5.681 -16.892 3.161 1.00 0.00 C ATOM 311 CZ PHE A 22 6.721 -17.692 3.628 1.00 0.00 C ATOM 0 H PHE A 22 6.872 -10.937 3.120 1.00 0.00 H new ATOM 0 HA PHE A 22 8.800 -12.941 2.316 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.730 -13.109 4.496 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.131 -12.970 3.792 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.966 -15.272 4.412 1.00 0.00 H new ATOM 0 HD2 PHE A 22 5.010 -14.888 2.798 1.00 0.00 H new ATOM 0 HE1 PHE A 22 8.707 -17.730 4.445 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.767 -17.346 2.807 1.00 0.00 H new ATOM 0 HZ PHE A 22 6.612 -18.766 3.639 1.00 0.00 H new ATOM 321 N SER A 23 5.994 -12.519 0.734 1.00 0.00 N ATOM 322 CA SER A 23 5.317 -12.790 -0.531 1.00 0.00 C ATOM 323 C SER A 23 6.108 -12.214 -1.685 1.00 0.00 C ATOM 324 O SER A 23 6.043 -12.696 -2.819 1.00 0.00 O ATOM 325 CB SER A 23 3.862 -12.260 -0.510 1.00 0.00 C ATOM 326 OG SER A 23 3.024 -12.895 -1.482 1.00 0.00 O ATOM 0 H SER A 23 5.583 -11.757 1.274 1.00 0.00 H new ATOM 0 HA SER A 23 5.261 -13.870 -0.670 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.439 -12.413 0.483 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.869 -11.185 -0.691 1.00 0.00 H new ATOM 0 HG SER A 23 2.118 -12.525 -1.425 1.00 0.00 H new ATOM 332 N ALA A 24 6.866 -11.170 -1.409 1.00 0.00 N ATOM 333 CA ALA A 24 7.779 -10.589 -2.394 1.00 0.00 C ATOM 334 C ALA A 24 9.105 -11.310 -2.411 1.00 0.00 C ATOM 335 O ALA A 24 9.826 -11.311 -3.421 1.00 0.00 O ATOM 336 CB ALA A 24 7.920 -9.093 -2.065 1.00 0.00 C ATOM 0 H ALA A 24 6.872 -10.698 -0.505 1.00 0.00 H new ATOM 0 HA ALA A 24 7.380 -10.702 -3.402 1.00 0.00 H new ATOM 0 HB1 ALA A 24 8.596 -8.625 -2.781 1.00 0.00 H new ATOM 0 HB2 ALA A 24 6.942 -8.614 -2.122 1.00 0.00 H new ATOM 0 HB3 ALA A 24 8.322 -8.978 -1.058 1.00 0.00 H new ATOM 342 N GLY A 25 9.456 -11.954 -1.315 1.00 0.00 N ATOM 343 CA GLY A 25 10.687 -12.749 -1.249 1.00 0.00 C ATOM 344 C GLY A 25 10.428 -14.114 -1.851 1.00 0.00 C ATOM 345 O GLY A 25 11.234 -14.686 -2.587 1.00 0.00 O ATOM 0 H GLY A 25 8.912 -11.948 -0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.489 -12.246 -1.789 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.014 -12.850 -0.214 1.00 0.00 H new ATOM 349 N VAL A 26 9.268 -14.654 -1.511 1.00 0.00 N ATOM 350 CA VAL A 26 8.772 -15.880 -2.127 1.00 0.00 C ATOM 351 C VAL A 26 8.611 -15.691 -3.621 1.00 0.00 C ATOM 352 O VAL A 26 8.887 -16.568 -4.442 1.00 0.00 O ATOM 353 CB VAL A 26 7.398 -16.294 -1.467 1.00 0.00 C ATOM 354 CG1 VAL A 26 6.499 -17.258 -2.291 1.00 0.00 C ATOM 355 CG2 VAL A 26 7.544 -16.960 -0.078 1.00 0.00 C ATOM 0 H VAL A 26 8.646 -14.260 -0.805 1.00 0.00 H new ATOM 0 HA VAL A 26 9.495 -16.679 -1.961 1.00 0.00 H new ATOM 0 HB VAL A 26 6.920 -15.317 -1.405 1.00 0.00 H new ATOM 0 HG11 VAL A 26 5.586 -17.468 -1.735 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.245 -16.793 -3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 26 7.035 -18.189 -2.473 1.00 0.00 H new ATOM 0 HG21 VAL A 26 6.557 -17.215 0.309 1.00 0.00 H new ATOM 0 HG22 VAL A 26 8.143 -17.866 -0.170 1.00 0.00 H new ATOM 0 HG23 VAL A 26 8.035 -16.269 0.607 1.00 0.00 H new ATOM 365 N HIS A 27 8.161 -14.503 -3.990 1.00 0.00 N ATOM 366 CA HIS A 27 8.044 -14.094 -5.387 1.00 0.00 C ATOM 367 C HIS A 27 9.382 -13.720 -5.978 1.00 0.00 C ATOM 368 O HIS A 27 9.536 -13.621 -7.207 1.00 0.00 O ATOM 369 CB HIS A 27 7.102 -12.876 -5.398 1.00 0.00 C ATOM 370 CG HIS A 27 6.191 -12.864 -6.590 1.00 0.00 C ATOM 371 ND1 HIS A 27 6.073 -11.829 -7.515 1.00 0.00 N ATOM 372 CD2 HIS A 27 5.346 -13.921 -6.899 1.00 0.00 C ATOM 373 CE1 HIS A 27 5.139 -12.355 -8.330 1.00 0.00 C ATOM 374 NE2 HIS A 27 4.656 -13.593 -8.038 1.00 0.00 N ATOM 0 H HIS A 27 7.864 -13.788 -3.327 1.00 0.00 H new ATOM 0 HA HIS A 27 7.660 -14.916 -5.991 1.00 0.00 H new ATOM 0 HB2 HIS A 27 6.503 -12.876 -4.487 1.00 0.00 H new ATOM 0 HB3 HIS A 27 7.696 -11.962 -5.389 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.249 -14.840 -6.341 1.00 0.00 H new ATOM 0 HE1 HIS A 27 4.783 -11.809 -9.191 1.00 0.00 H new ATOM 0 HE2 HIS A 27 3.956 -14.140 -8.540 1.00 0.00 H new ATOM 383 N ARG A 28 10.372 -13.470 -5.143 1.00 0.00 N ATOM 384 CA ARG A 28 11.737 -13.240 -5.611 1.00 0.00 C ATOM 385 C ARG A 28 12.412 -14.542 -5.970 1.00 0.00 C ATOM 386 O ARG A 28 13.055 -14.678 -7.015 1.00 0.00 O ATOM 387 CB ARG A 28 12.525 -12.478 -4.510 1.00 0.00 C ATOM 388 CG ARG A 28 13.160 -11.138 -4.968 1.00 0.00 C ATOM 389 CD ARG A 28 14.490 -11.339 -5.705 1.00 0.00 C ATOM 390 NE ARG A 28 14.909 -10.034 -6.277 1.00 0.00 N ATOM 391 CZ ARG A 28 15.562 -9.082 -5.625 1.00 0.00 C ATOM 392 NH1 ARG A 28 15.934 -9.166 -4.382 1.00 0.00 N ATOM 393 NH2 ARG A 28 15.844 -8.006 -6.271 1.00 0.00 N ATOM 0 H ARG A 28 10.262 -13.420 -4.130 1.00 0.00 H new ATOM 0 HA ARG A 28 11.714 -12.634 -6.517 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.853 -12.278 -3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 28 13.315 -13.128 -4.134 1.00 0.00 H new ATOM 0 HG2 ARG A 28 12.462 -10.614 -5.621 1.00 0.00 H new ATOM 0 HG3 ARG A 28 13.323 -10.501 -4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 28 15.250 -11.715 -5.020 1.00 0.00 H new ATOM 0 HD3 ARG A 28 14.378 -12.081 -6.495 1.00 0.00 H new ATOM 0 HE ARG A 28 14.675 -9.855 -7.253 1.00 0.00 H new ATOM 0 HH11 ARG A 28 15.726 -10.007 -3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 28 16.434 -8.391 -3.946 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.566 -7.910 -7.248 1.00 0.00 H new ATOM 0 HH22 ARG A 28 16.345 -7.249 -5.807 1.00 0.00 H new ATOM 407 N LEU A 29 12.269 -15.529 -5.105 1.00 0.00 N ATOM 408 CA LEU A 29 12.828 -16.856 -5.343 1.00 0.00 C ATOM 409 C LEU A 29 12.202 -17.497 -6.560 1.00 0.00 C ATOM 410 O LEU A 29 12.883 -17.921 -7.497 1.00 0.00 O ATOM 411 CB LEU A 29 12.652 -17.758 -4.089 1.00 0.00 C ATOM 412 CG LEU A 29 13.100 -17.196 -2.713 1.00 0.00 C ATOM 413 CD1 LEU A 29 13.799 -18.293 -1.897 1.00 0.00 C ATOM 414 CD2 LEU A 29 14.028 -15.977 -2.841 1.00 0.00 C ATOM 0 H LEU A 29 11.766 -15.439 -4.222 1.00 0.00 H new ATOM 0 HA LEU A 29 13.895 -16.745 -5.536 1.00 0.00 H new ATOM 0 HB2 LEU A 29 11.597 -18.021 -4.014 1.00 0.00 H new ATOM 0 HB3 LEU A 29 13.200 -18.684 -4.265 1.00 0.00 H new ATOM 0 HG LEU A 29 12.198 -16.864 -2.200 1.00 0.00 H new ATOM 0 HD11 LEU A 29 14.109 -17.888 -0.934 1.00 0.00 H new ATOM 0 HD12 LEU A 29 13.110 -19.122 -1.737 1.00 0.00 H new ATOM 0 HD13 LEU A 29 14.675 -18.648 -2.440 1.00 0.00 H new ATOM 0 HD21 LEU A 29 14.309 -15.627 -1.847 1.00 0.00 H new ATOM 0 HD22 LEU A 29 14.925 -16.259 -3.393 1.00 0.00 H new ATOM 0 HD23 LEU A 29 13.510 -15.179 -3.373 1.00 0.00 H new