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=0.021) USER MOD Single : A 8 HIS : no HD1:sc= -0.404 K(o=-0.4,f=-0.96) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0225 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= -4.58! C(o=-4.6!,f=-4.7!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.209 X(o=-0.21,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 74 N ASN A 5 16.446 -7.234 0.977 1.00 0.00 N ATOM 75 CA ASN A 5 15.573 -6.142 0.562 1.00 0.00 C ATOM 76 C ASN A 5 14.203 -6.260 1.191 1.00 0.00 C ATOM 77 O ASN A 5 13.891 -7.145 1.993 1.00 0.00 O ATOM 78 CB ASN A 5 15.458 -6.121 -0.991 1.00 0.00 C ATOM 79 CG ASN A 5 16.610 -5.470 -1.764 1.00 0.00 C ATOM 80 OD1 ASN A 5 17.777 -5.593 -1.423 1.00 0.00 O ATOM 81 ND2 ASN A 5 16.334 -4.773 -2.834 1.00 0.00 N ATOM 0 HA ASN A 5 16.012 -5.205 0.904 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.356 -7.149 -1.337 1.00 0.00 H new ATOM 0 HB3 ASN A 5 14.536 -5.603 -1.256 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.087 -4.342 -3.370 1.00 0.00 H new ATOM 0 HD22 ASN A 5 15.365 -4.660 -3.133 1.00 0.00 H new ATOM 88 N GLY A 6 13.333 -5.350 0.796 1.00 0.00 N ATOM 89 CA GLY A 6 12.011 -5.179 1.385 1.00 0.00 C ATOM 90 C GLY A 6 11.838 -3.775 1.928 1.00 0.00 C ATOM 91 O GLY A 6 10.815 -3.445 2.540 1.00 0.00 O ATOM 0 H GLY A 6 13.526 -4.693 0.040 1.00 0.00 H new ATOM 0 HA2 GLY A 6 11.246 -5.380 0.635 1.00 0.00 H new ATOM 0 HA3 GLY A 6 11.869 -5.903 2.187 1.00 0.00 H new ATOM 95 N VAL A 7 12.827 -2.926 1.721 1.00 0.00 N ATOM 96 CA VAL A 7 12.704 -1.509 2.068 1.00 0.00 C ATOM 97 C VAL A 7 12.095 -0.746 0.912 1.00 0.00 C ATOM 98 O VAL A 7 10.955 -0.277 0.963 1.00 0.00 O ATOM 99 CB VAL A 7 14.114 -0.917 2.463 1.00 0.00 C ATOM 100 CG1 VAL A 7 14.248 0.606 2.215 1.00 0.00 C ATOM 101 CG2 VAL A 7 14.564 -1.129 3.936 1.00 0.00 C ATOM 0 H VAL A 7 13.726 -3.185 1.315 1.00 0.00 H new ATOM 0 HA VAL A 7 12.045 -1.407 2.930 1.00 0.00 H new ATOM 0 HB VAL A 7 14.752 -1.500 1.799 1.00 0.00 H new ATOM 0 HG11 VAL A 7 15.244 0.937 2.511 1.00 0.00 H new ATOM 0 HG12 VAL A 7 14.095 0.817 1.157 1.00 0.00 H new ATOM 0 HG13 VAL A 7 13.500 1.138 2.803 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.546 -0.679 4.085 1.00 0.00 H new ATOM 0 HG22 VAL A 7 13.845 -0.660 4.607 1.00 0.00 H new ATOM 0 HG23 VAL A 7 14.618 -2.196 4.150 1.00 0.00 H new ATOM 111 N HIS A 8 12.859 -0.629 -0.158 1.00 0.00 N ATOM 112 CA HIS A 8 12.379 -0.057 -1.412 1.00 0.00 C ATOM 113 C HIS A 8 11.738 1.293 -1.193 1.00 0.00 C ATOM 114 O HIS A 8 10.519 1.442 -1.070 1.00 0.00 O ATOM 115 CB HIS A 8 11.355 -1.062 -1.972 1.00 0.00 C ATOM 116 CG HIS A 8 11.611 -1.389 -3.414 1.00 0.00 C ATOM 117 ND1 HIS A 8 10.666 -1.358 -4.437 1.00 0.00 N ATOM 118 CD2 HIS A 8 12.859 -1.771 -3.886 1.00 0.00 C ATOM 119 CE1 HIS A 8 11.439 -1.731 -5.474 1.00 0.00 C ATOM 120 NE2 HIS A 8 12.752 -1.996 -5.233 1.00 0.00 N ATOM 0 H HIS A 8 13.834 -0.928 -0.187 1.00 0.00 H new ATOM 0 HA HIS A 8 13.203 0.106 -2.106 1.00 0.00 H new ATOM 0 HB2 HIS A 8 11.388 -1.978 -1.382 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.351 -0.651 -1.867 1.00 0.00 H new ATOM 0 HD2 HIS A 8 13.757 -1.873 -3.295 1.00 0.00 H new ATOM 0 HE1 HIS A 8 11.029 -1.818 -6.469 1.00 0.00 H new ATOM 0 HE2 HIS A 8 13.475 -2.289 -5.890 1.00 0.00 H new ATOM 129 N CYS A 9 12.572 2.319 -1.127 1.00 0.00 N ATOM 130 CA CYS A 9 12.090 3.694 -1.041 1.00 0.00 C ATOM 131 C CYS A 9 11.886 4.280 -2.420 1.00 0.00 C ATOM 132 O CYS A 9 12.664 5.107 -2.902 1.00 0.00 O ATOM 133 CB CYS A 9 13.079 4.515 -0.192 1.00 0.00 C ATOM 134 SG CYS A 9 12.558 4.557 1.538 1.00 0.00 S ATOM 0 H CYS A 9 13.588 2.228 -1.131 1.00 0.00 H new ATOM 0 HA CYS A 9 11.116 3.719 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 9 14.076 4.081 -0.266 1.00 0.00 H new ATOM 0 HB3 CYS A 9 13.144 5.531 -0.582 1.00 0.00 H new ATOM 139 N THR A 10 10.830 3.841 -3.080 1.00 0.00 N ATOM 140 CA THR A 10 10.541 4.252 -4.451 1.00 0.00 C ATOM 141 C THR A 10 9.816 5.576 -4.477 1.00 0.00 C ATOM 142 O THR A 10 9.858 6.361 -3.525 1.00 0.00 O ATOM 143 CB THR A 10 9.710 3.150 -5.191 1.00 0.00 C ATOM 144 OG1 THR A 10 8.338 3.232 -4.826 1.00 0.00 O ATOM 145 CG2 THR A 10 10.100 1.685 -4.898 1.00 0.00 C ATOM 0 H THR A 10 10.148 3.192 -2.687 1.00 0.00 H new ATOM 0 HA THR A 10 11.489 4.378 -4.975 1.00 0.00 H new ATOM 0 HB THR A 10 9.917 3.364 -6.240 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.832 2.538 -5.298 1.00 0.00 H new ATOM 0 HG21 THR A 10 9.455 1.016 -5.467 1.00 0.00 H new ATOM 0 HG22 THR A 10 11.138 1.520 -5.186 1.00 0.00 H new ATOM 0 HG23 THR A 10 9.983 1.483 -3.833 1.00 0.00 H new ATOM 153 N LYS A 11 9.145 5.852 -5.579 1.00 0.00 N ATOM 154 CA LYS A 11 8.311 7.045 -5.697 1.00 0.00 C ATOM 155 C LYS A 11 6.854 6.711 -5.481 1.00 0.00 C ATOM 156 O LYS A 11 5.963 7.174 -6.198 1.00 0.00 O ATOM 157 CB LYS A 11 8.531 7.695 -7.091 1.00 0.00 C ATOM 158 CG LYS A 11 10.026 7.869 -7.460 1.00 0.00 C ATOM 159 CD LYS A 11 10.330 9.064 -8.368 1.00 0.00 C ATOM 160 CE LYS A 11 9.965 10.362 -7.635 1.00 0.00 C ATOM 161 NZ LYS A 11 11.000 11.378 -7.893 1.00 0.00 N ATOM 0 H LYS A 11 9.158 5.265 -6.413 1.00 0.00 H new ATOM 0 HA LYS A 11 8.600 7.757 -4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.046 7.081 -7.850 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.044 8.670 -7.110 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.602 7.974 -6.541 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.372 6.960 -7.952 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.386 9.070 -8.639 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.763 8.985 -9.296 1.00 0.00 H new ATOM 0 HE2 LYS A 11 8.994 10.723 -7.973 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.881 10.177 -6.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.754 12.258 -7.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.919 11.032 -7.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.059 11.562 -8.915 1.00 0.00 H new ATOM 175 N SER A 12 6.591 5.895 -4.477 1.00 0.00 N ATOM 176 CA SER A 12 5.223 5.571 -4.082 1.00 0.00 C ATOM 177 C SER A 12 5.094 5.509 -2.579 1.00 0.00 C ATOM 178 O SER A 12 4.197 6.105 -1.975 1.00 0.00 O ATOM 179 CB SER A 12 4.754 4.253 -4.750 1.00 0.00 C ATOM 180 OG SER A 12 3.364 3.985 -4.536 1.00 0.00 O ATOM 0 H SER A 12 7.309 5.439 -3.914 1.00 0.00 H new ATOM 0 HA SER A 12 4.569 6.369 -4.433 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.948 4.305 -5.821 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.343 3.424 -4.359 1.00 0.00 H new ATOM 0 HG SER A 12 3.121 3.145 -4.979 1.00 0.00 H new ATOM 186 N GLY A 13 5.989 4.770 -1.949 1.00 0.00 N ATOM 187 CA GLY A 13 6.006 4.652 -0.494 1.00 0.00 C ATOM 188 C GLY A 13 7.176 3.819 -0.028 1.00 0.00 C ATOM 189 O GLY A 13 7.569 2.833 -0.657 1.00 0.00 O ATOM 0 H GLY A 13 6.720 4.238 -2.422 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.061 5.644 -0.047 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.075 4.200 -0.152 1.00 0.00 H new ATOM 193 N CYS A 14 7.760 4.215 1.087 1.00 0.00 N ATOM 194 CA CYS A 14 8.831 3.447 1.717 1.00 0.00 C ATOM 195 C CYS A 14 8.270 2.305 2.530 1.00 0.00 C ATOM 196 O CYS A 14 8.517 1.126 2.262 1.00 0.00 O ATOM 197 CB CYS A 14 9.691 4.404 2.566 1.00 0.00 C ATOM 198 SG CYS A 14 10.724 5.449 1.513 1.00 0.00 S ATOM 0 H CYS A 14 7.512 5.071 1.583 1.00 0.00 H new ATOM 0 HA CYS A 14 9.465 2.995 0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.045 5.028 3.184 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.321 3.828 3.244 1.00 0.00 H new ATOM 203 N SER A 15 7.507 2.645 3.553 1.00 0.00 N ATOM 204 CA SER A 15 6.987 1.656 4.493 1.00 0.00 C ATOM 205 C SER A 15 8.094 1.093 5.352 1.00 0.00 C ATOM 206 O SER A 15 8.525 -0.053 5.194 1.00 0.00 O ATOM 207 CB SER A 15 6.219 0.537 3.746 1.00 0.00 C ATOM 208 OG SER A 15 4.798 0.711 3.792 1.00 0.00 O ATOM 0 H SER A 15 7.229 3.605 3.759 1.00 0.00 H new ATOM 0 HA SER A 15 6.280 2.154 5.157 1.00 0.00 H new ATOM 0 HB2 SER A 15 6.544 0.512 2.706 1.00 0.00 H new ATOM 0 HB3 SER A 15 6.476 -0.428 4.183 1.00 0.00 H new ATOM 0 HG SER A 15 4.363 -0.020 3.305 1.00 0.00 H new ATOM 214 N VAL A 16 8.572 1.898 6.283 1.00 0.00 N ATOM 215 CA VAL A 16 9.716 1.528 7.112 1.00 0.00 C ATOM 216 C VAL A 16 9.578 2.085 8.509 1.00 0.00 C ATOM 217 O VAL A 16 8.830 3.033 8.764 1.00 0.00 O ATOM 218 CB VAL A 16 11.052 2.032 6.435 1.00 0.00 C ATOM 219 CG1 VAL A 16 12.304 1.889 7.334 1.00 0.00 C ATOM 220 CG2 VAL A 16 11.437 1.364 5.086 1.00 0.00 C ATOM 0 H VAL A 16 8.186 2.819 6.489 1.00 0.00 H new ATOM 0 HA VAL A 16 9.750 0.442 7.194 1.00 0.00 H new ATOM 0 HB VAL A 16 10.790 3.076 6.260 1.00 0.00 H new ATOM 0 HG11 VAL A 16 13.180 2.256 6.799 1.00 0.00 H new ATOM 0 HG12 VAL A 16 12.166 2.470 8.246 1.00 0.00 H new ATOM 0 HG13 VAL A 16 12.449 0.840 7.591 1.00 0.00 H new ATOM 0 HG21 VAL A 16 12.370 1.792 4.721 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.563 0.292 5.234 1.00 0.00 H new ATOM 0 HG23 VAL A 16 10.648 1.539 4.355 1.00 0.00 H new ATOM 230 N ASN A 17 10.310 1.500 9.438 1.00 0.00 N ATOM 231 CA ASN A 17 10.367 1.996 10.810 1.00 0.00 C ATOM 232 C ASN A 17 11.609 2.826 11.034 1.00 0.00 C ATOM 233 O ASN A 17 12.739 2.332 11.000 1.00 0.00 O ATOM 234 CB ASN A 17 10.321 0.795 11.799 1.00 0.00 C ATOM 235 CG ASN A 17 9.636 1.032 13.149 1.00 0.00 C ATOM 236 OD1 ASN A 17 9.463 2.152 13.606 1.00 0.00 O ATOM 237 ND2 ASN A 17 9.222 0.000 13.833 1.00 0.00 N ATOM 0 H ASN A 17 10.881 0.672 9.270 1.00 0.00 H new ATOM 0 HA ASN A 17 9.505 2.639 10.988 1.00 0.00 H new ATOM 0 HB2 ASN A 17 9.815 -0.033 11.303 1.00 0.00 H new ATOM 0 HB3 ASN A 17 11.345 0.474 11.990 1.00 0.00 H new ATOM 0 HD21 ASN A 17 8.763 0.136 14.733 1.00 0.00 H new ATOM 0 HD22 ASN A 17 9.358 -0.942 13.467 1.00 0.00 H new ATOM 244 N TRP A 18 11.414 4.112 11.257 1.00 0.00 N ATOM 245 CA TRP A 18 12.524 5.055 11.379 1.00 0.00 C ATOM 246 C TRP A 18 12.923 5.251 12.822 1.00 0.00 C ATOM 247 O TRP A 18 14.076 5.563 13.141 1.00 0.00 O ATOM 248 CB TRP A 18 12.101 6.416 10.759 1.00 0.00 C ATOM 249 CG TRP A 18 11.876 6.385 9.244 1.00 0.00 C ATOM 250 CD1 TRP A 18 10.707 6.803 8.576 1.00 0.00 C ATOM 251 CD2 TRP A 18 12.706 5.872 8.269 1.00 0.00 C ATOM 252 NE1 TRP A 18 10.784 6.555 7.191 1.00 0.00 N ATOM 253 CE2 TRP A 18 12.034 5.978 7.026 1.00 0.00 C ATOM 254 CE3 TRP A 18 13.998 5.291 8.343 1.00 0.00 C ATOM 255 CZ2 TRP A 18 12.654 5.512 5.846 1.00 0.00 C ATOM 256 CZ3 TRP A 18 14.612 4.889 7.157 1.00 0.00 C ATOM 257 CH2 TRP A 18 13.937 4.966 5.930 1.00 0.00 C ATOM 0 H TRP A 18 10.492 4.536 11.359 1.00 0.00 H new ATOM 0 HA TRP A 18 13.385 4.651 10.848 1.00 0.00 H new ATOM 0 HB2 TRP A 18 11.183 6.751 11.242 1.00 0.00 H new ATOM 0 HB3 TRP A 18 12.868 7.157 10.984 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.858 7.257 9.065 1.00 0.00 H new ATOM 0 HE1 TRP A 18 10.084 6.754 6.477 1.00 0.00 H new ATOM 0 HE3 TRP A 18 14.494 5.163 9.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 12.145 5.577 4.895 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 15.624 4.512 7.184 1.00 0.00 H new ATOM 0 HH2 TRP A 18 14.417 4.597 5.036 1.00 0.00 H new ATOM 268 N GLY A 19 11.974 5.085 13.724 1.00 0.00 N ATOM 269 CA GLY A 19 12.256 5.135 15.157 1.00 0.00 C ATOM 270 C GLY A 19 12.903 3.853 15.623 1.00 0.00 C ATOM 271 O GLY A 19 13.770 3.838 16.501 1.00 0.00 O ATOM 0 H GLY A 19 10.995 4.913 13.494 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.912 5.978 15.374 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.331 5.302 15.708 1.00 0.00 H new ATOM 275 N GLU A 20 12.494 2.750 15.024 1.00 0.00 N ATOM 276 CA GLU A 20 13.104 1.450 15.289 1.00 0.00 C ATOM 277 C GLU A 20 14.525 1.405 14.780 1.00 0.00 C ATOM 278 O GLU A 20 15.409 0.774 15.367 1.00 0.00 O ATOM 279 CB GLU A 20 12.231 0.351 14.621 1.00 0.00 C ATOM 280 CG GLU A 20 12.977 -0.835 13.926 1.00 0.00 C ATOM 281 CD GLU A 20 13.294 -2.081 14.757 1.00 0.00 C ATOM 282 OE1 GLU A 20 12.973 -3.211 14.413 1.00 0.00 O ATOM 283 OE2 GLU A 20 13.966 -1.814 15.911 1.00 0.00 O ATOM 0 H GLU A 20 11.735 2.724 14.343 1.00 0.00 H new ATOM 0 HA GLU A 20 13.147 1.276 16.364 1.00 0.00 H new ATOM 0 HB2 GLU A 20 11.572 -0.065 15.383 1.00 0.00 H new ATOM 0 HB3 GLU A 20 11.595 0.831 13.877 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.378 -1.149 13.071 1.00 0.00 H new ATOM 0 HG3 GLU A 20 13.918 -0.450 13.532 1.00 0.00 H new ATOM 291 N ALA A 21 14.767 2.083 13.674 1.00 0.00 N ATOM 292 CA ALA A 21 16.109 2.168 13.102 1.00 0.00 C ATOM 293 C ALA A 21 16.990 3.101 13.897 1.00 0.00 C ATOM 294 O ALA A 21 18.226 3.033 13.828 1.00 0.00 O ATOM 295 CB ALA A 21 15.960 2.598 11.633 1.00 0.00 C ATOM 0 H ALA A 21 14.053 2.587 13.148 1.00 0.00 H new ATOM 0 HA ALA A 21 16.607 1.199 13.145 1.00 0.00 H new ATOM 0 HB1 ALA A 21 16.946 2.672 11.174 1.00 0.00 H new ATOM 0 HB2 ALA A 21 15.364 1.860 11.096 1.00 0.00 H new ATOM 0 HB3 ALA A 21 15.465 3.568 11.586 1.00 0.00 H new ATOM 301 N PHE A 22 16.392 4.006 14.646 1.00 0.00 N ATOM 302 CA PHE A 22 17.143 4.857 15.569 1.00 0.00 C ATOM 303 C PHE A 22 17.549 4.067 16.794 1.00 0.00 C ATOM 304 O PHE A 22 18.582 4.325 17.417 1.00 0.00 O ATOM 305 CB PHE A 22 16.277 6.076 16.003 1.00 0.00 C ATOM 306 CG PHE A 22 16.856 7.470 15.713 1.00 0.00 C ATOM 307 CD1 PHE A 22 18.070 7.850 16.295 1.00 0.00 C ATOM 308 CD2 PHE A 22 16.153 8.386 14.927 1.00 0.00 C ATOM 309 CE1 PHE A 22 18.568 9.135 16.105 1.00 0.00 C ATOM 310 CE2 PHE A 22 16.656 9.670 14.731 1.00 0.00 C ATOM 311 CZ PHE A 22 17.862 10.045 15.322 1.00 0.00 C ATOM 0 H PHE A 22 15.386 4.177 14.639 1.00 0.00 H new ATOM 0 HA PHE A 22 18.037 5.215 15.059 1.00 0.00 H new ATOM 0 HB2 PHE A 22 15.309 6.000 15.508 1.00 0.00 H new ATOM 0 HB3 PHE A 22 16.094 5.999 17.075 1.00 0.00 H new ATOM 0 HD1 PHE A 22 18.623 7.142 16.895 1.00 0.00 H new ATOM 0 HD2 PHE A 22 15.218 8.098 14.470 1.00 0.00 H new ATOM 0 HE1 PHE A 22 19.501 9.427 16.564 1.00 0.00 H new ATOM 0 HE2 PHE A 22 16.112 10.376 14.121 1.00 0.00 H new ATOM 0 HZ PHE A 22 18.249 11.042 15.172 1.00 0.00 H new ATOM 321 N SER A 23 16.724 3.102 17.152 1.00 0.00 N ATOM 322 CA SER A 23 17.052 2.159 18.218 1.00 0.00 C ATOM 323 C SER A 23 18.091 1.167 17.744 1.00 0.00 C ATOM 324 O SER A 23 18.931 0.684 18.507 1.00 0.00 O ATOM 325 CB SER A 23 15.780 1.451 18.745 1.00 0.00 C ATOM 326 OG SER A 23 15.077 2.222 19.726 1.00 0.00 O ATOM 0 H SER A 23 15.813 2.945 16.720 1.00 0.00 H new ATOM 0 HA SER A 23 17.479 2.714 19.053 1.00 0.00 H new ATOM 0 HB2 SER A 23 15.113 1.243 17.908 1.00 0.00 H new ATOM 0 HB3 SER A 23 16.058 0.490 19.177 1.00 0.00 H new ATOM 0 HG SER A 23 14.283 1.729 20.022 1.00 0.00 H new ATOM 332 N ALA A 24 18.051 0.862 16.460 1.00 0.00 N ATOM 333 CA ALA A 24 19.026 -0.039 15.846 1.00 0.00 C ATOM 334 C ALA A 24 20.294 0.686 15.463 1.00 0.00 C ATOM 335 O ALA A 24 21.374 0.084 15.360 1.00 0.00 O ATOM 336 CB ALA A 24 18.339 -0.710 14.643 1.00 0.00 C ATOM 0 H ALA A 24 17.351 1.225 15.813 1.00 0.00 H new ATOM 0 HA ALA A 24 19.342 -0.802 16.557 1.00 0.00 H new ATOM 0 HB1 ALA A 24 19.038 -1.391 14.158 1.00 0.00 H new ATOM 0 HB2 ALA A 24 17.468 -1.268 14.986 1.00 0.00 H new ATOM 0 HB3 ALA A 24 18.024 0.053 13.931 1.00 0.00 H new ATOM 342 N GLY A 25 20.205 1.985 15.254 1.00 0.00 N ATOM 343 CA GLY A 25 21.393 2.804 15.000 1.00 0.00 C ATOM 344 C GLY A 25 22.052 3.148 16.320 1.00 0.00 C ATOM 345 O GLY A 25 23.271 3.091 16.491 1.00 0.00 O ATOM 0 H GLY A 25 19.327 2.504 15.253 1.00 0.00 H new ATOM 0 HA2 GLY A 25 22.092 2.264 14.361 1.00 0.00 H new ATOM 0 HA3 GLY A 25 21.115 3.715 14.470 1.00 0.00 H new ATOM 349 N VAL A 26 21.210 3.503 17.281 1.00 0.00 N ATOM 350 CA VAL A 26 21.659 3.713 18.653 1.00 0.00 C ATOM 351 C VAL A 26 22.437 2.514 19.147 1.00 0.00 C ATOM 352 O VAL A 26 23.476 2.634 19.802 1.00 0.00 O ATOM 353 CB VAL A 26 20.421 3.998 19.593 1.00 0.00 C ATOM 354 CG1 VAL A 26 20.604 3.651 21.097 1.00 0.00 C ATOM 355 CG2 VAL A 26 19.940 5.469 19.570 1.00 0.00 C ATOM 0 H VAL A 26 20.211 3.652 17.137 1.00 0.00 H new ATOM 0 HA VAL A 26 22.320 4.580 18.675 1.00 0.00 H new ATOM 0 HB VAL A 26 19.690 3.321 19.150 1.00 0.00 H new ATOM 0 HG11 VAL A 26 19.689 3.890 21.639 1.00 0.00 H new ATOM 0 HG12 VAL A 26 20.821 2.588 21.201 1.00 0.00 H new ATOM 0 HG13 VAL A 26 21.431 4.232 21.506 1.00 0.00 H new ATOM 0 HG21 VAL A 26 19.088 5.584 20.240 1.00 0.00 H new ATOM 0 HG22 VAL A 26 20.749 6.122 19.897 1.00 0.00 H new ATOM 0 HG23 VAL A 26 19.643 5.739 18.556 1.00 0.00 H new ATOM 365 N HIS A 27 21.943 1.333 18.822 1.00 0.00 N ATOM 366 CA HIS A 27 22.625 0.090 19.174 1.00 0.00 C ATOM 367 C HIS A 27 23.891 -0.081 18.369 1.00 0.00 C ATOM 368 O HIS A 27 24.896 -0.621 18.839 1.00 0.00 O ATOM 369 CB HIS A 27 21.638 -1.049 18.867 1.00 0.00 C ATOM 370 CG HIS A 27 21.968 -2.310 19.611 1.00 0.00 C ATOM 371 ND1 HIS A 27 22.033 -3.587 19.060 1.00 0.00 N ATOM 372 CD2 HIS A 27 22.249 -2.328 20.970 1.00 0.00 C ATOM 373 CE1 HIS A 27 22.355 -4.295 20.159 1.00 0.00 C ATOM 374 NE2 HIS A 27 22.504 -3.624 21.333 1.00 0.00 N ATOM 0 H HIS A 27 21.069 1.203 18.313 1.00 0.00 H new ATOM 0 HA HIS A 27 22.916 0.093 20.224 1.00 0.00 H new ATOM 0 HB2 HIS A 27 20.628 -0.731 19.127 1.00 0.00 H new ATOM 0 HB3 HIS A 27 21.643 -1.251 17.796 1.00 0.00 H new ATOM 0 HD2 HIS A 27 22.264 -1.470 21.626 1.00 0.00 H new ATOM 0 HE1 HIS A 27 22.491 -5.365 20.110 1.00 0.00 H new ATOM 0 HE2 HIS A 27 22.745 -3.993 22.253 1.00 0.00 H new ATOM 383 N ARG A 28 23.855 0.371 17.129 1.00 0.00 N ATOM 384 CA ARG A 28 25.036 0.362 16.269 1.00 0.00 C ATOM 385 C ARG A 28 26.196 1.061 16.937 1.00 0.00 C ATOM 386 O ARG A 28 27.347 0.620 16.876 1.00 0.00 O ATOM 387 CB ARG A 28 24.676 1.029 14.913 1.00 0.00 C ATOM 388 CG ARG A 28 25.564 0.596 13.716 1.00 0.00 C ATOM 389 CD ARG A 28 24.762 0.430 12.419 1.00 0.00 C ATOM 390 NE ARG A 28 25.682 0.630 11.271 1.00 0.00 N ATOM 391 CZ ARG A 28 25.312 0.817 10.011 1.00 0.00 C ATOM 392 NH1 ARG A 28 24.077 0.849 9.606 1.00 0.00 N ATOM 393 NH2 ARG A 28 26.242 0.976 9.137 1.00 0.00 N ATOM 0 H ARG A 28 23.018 0.752 16.688 1.00 0.00 H new ATOM 0 HA ARG A 28 25.347 -0.667 16.088 1.00 0.00 H new ATOM 0 HB2 ARG A 28 23.637 0.801 14.677 1.00 0.00 H new ATOM 0 HB3 ARG A 28 24.747 2.111 15.027 1.00 0.00 H new ATOM 0 HG2 ARG A 28 26.348 1.338 13.562 1.00 0.00 H new ATOM 0 HG3 ARG A 28 26.059 -0.345 13.956 1.00 0.00 H new ATOM 0 HD2 ARG A 28 24.312 -0.562 12.376 1.00 0.00 H new ATOM 0 HD3 ARG A 28 23.947 1.152 12.382 1.00 0.00 H new ATOM 0 HE ARG A 28 26.683 0.623 11.468 1.00 0.00 H new ATOM 0 HH11 ARG A 28 23.317 0.726 10.275 1.00 0.00 H new ATOM 0 HH12 ARG A 28 23.868 0.998 8.619 1.00 0.00 H new ATOM 0 HH21 ARG A 28 27.221 0.955 9.424 1.00 0.00 H new ATOM 0 HH22 ARG A 28 26.001 1.123 8.157 1.00 0.00 H new ATOM 407 N LEU A 29 25.903 2.165 17.599 1.00 0.00 N ATOM 408 CA LEU A 29 26.919 2.926 18.320 1.00 0.00 C ATOM 409 C LEU A 29 27.297 2.239 19.611 1.00 0.00 C ATOM 410 O LEU A 29 28.466 2.184 20.004 1.00 0.00 O ATOM 411 CB LEU A 29 26.427 4.377 18.588 1.00 0.00 C ATOM 412 CG LEU A 29 25.547 5.064 17.509 1.00 0.00 C ATOM 413 CD1 LEU A 29 25.572 6.598 17.611 1.00 0.00 C ATOM 414 CD2 LEU A 29 25.998 4.633 16.107 1.00 0.00 C ATOM 0 H LEU A 29 24.965 2.561 17.655 1.00 0.00 H new ATOM 0 HA LEU A 29 27.811 2.977 17.696 1.00 0.00 H new ATOM 0 HB2 LEU A 29 25.865 4.371 19.522 1.00 0.00 H new ATOM 0 HB3 LEU A 29 27.305 5.002 18.749 1.00 0.00 H new ATOM 0 HG LEU A 29 24.521 4.743 17.687 1.00 0.00 H new ATOM 0 HD11 LEU A 29 24.940 7.025 16.832 1.00 0.00 H new ATOM 0 HD12 LEU A 29 25.200 6.904 18.589 1.00 0.00 H new ATOM 0 HD13 LEU A 29 26.594 6.954 17.484 1.00 0.00 H new ATOM 0 HD21 LEU A 29 25.374 5.121 15.358 1.00 0.00 H new ATOM 0 HD22 LEU A 29 27.038 4.920 15.955 1.00 0.00 H new ATOM 0 HD23 LEU A 29 25.902 3.552 16.010 1.00 0.00 H new