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 Set 1.1: A 10 THR OG1 : rot -80:sc= 0.638 USER MOD Set 1.2: A 12 SER OG : rot 180:sc= -0.351 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc=-0.000895 X(o=-0.0009,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.487 X(o=-0.49,f=-0.79) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.0679 X(o=-0.068,f=0) USER MOD ----------------------------------------------------------------- ATOM 74 N ASN A 5 20.155 -0.889 4.146 1.00 0.00 N ATOM 75 CA ASN A 5 20.258 -2.284 3.719 1.00 0.00 C ATOM 76 C ASN A 5 19.069 -2.708 2.889 1.00 0.00 C ATOM 77 O ASN A 5 18.625 -3.862 2.936 1.00 0.00 O ATOM 78 CB ASN A 5 20.396 -3.197 4.973 1.00 0.00 C ATOM 79 CG ASN A 5 21.298 -4.430 4.837 1.00 0.00 C ATOM 80 OD1 ASN A 5 20.845 -5.558 4.713 1.00 0.00 O ATOM 81 ND2 ASN A 5 22.593 -4.261 4.832 1.00 0.00 N ATOM 0 HA ASN A 5 21.142 -2.384 3.089 1.00 0.00 H new ATOM 0 HB2 ASN A 5 20.774 -2.589 5.795 1.00 0.00 H new ATOM 0 HB3 ASN A 5 19.400 -3.535 5.258 1.00 0.00 H new ATOM 0 HD21 ASN A 5 23.212 -5.065 4.726 1.00 0.00 H new ATOM 0 HD22 ASN A 5 22.986 -3.325 4.935 1.00 0.00 H new ATOM 88 N GLY A 6 18.535 -1.791 2.104 1.00 0.00 N ATOM 89 CA GLY A 6 17.463 -2.111 1.166 1.00 0.00 C ATOM 90 C GLY A 6 16.105 -1.993 1.815 1.00 0.00 C ATOM 91 O GLY A 6 15.358 -2.966 1.953 1.00 0.00 O ATOM 0 H GLY A 6 18.824 -0.813 2.094 1.00 0.00 H new ATOM 0 HA2 GLY A 6 17.517 -1.441 0.308 1.00 0.00 H new ATOM 0 HA3 GLY A 6 17.600 -3.124 0.788 1.00 0.00 H new ATOM 95 N VAL A 7 15.759 -0.784 2.215 1.00 0.00 N ATOM 96 CA VAL A 7 14.487 -0.519 2.882 1.00 0.00 C ATOM 97 C VAL A 7 13.311 -0.570 1.935 1.00 0.00 C ATOM 98 O VAL A 7 12.152 -0.399 2.359 1.00 0.00 O ATOM 99 CB VAL A 7 14.555 0.891 3.600 1.00 0.00 C ATOM 100 CG1 VAL A 7 13.740 0.964 4.913 1.00 0.00 C ATOM 101 CG2 VAL A 7 15.974 1.406 3.969 1.00 0.00 C ATOM 0 H VAL A 7 16.345 0.042 2.090 1.00 0.00 H new ATOM 0 HA VAL A 7 14.329 -1.307 3.618 1.00 0.00 H new ATOM 0 HB VAL A 7 14.131 1.522 2.819 1.00 0.00 H new ATOM 0 HG11 VAL A 7 13.836 1.960 5.346 1.00 0.00 H new ATOM 0 HG12 VAL A 7 12.690 0.760 4.702 1.00 0.00 H new ATOM 0 HG13 VAL A 7 14.119 0.224 5.618 1.00 0.00 H new ATOM 0 HG21 VAL A 7 15.893 2.379 4.454 1.00 0.00 H new ATOM 0 HG22 VAL A 7 16.452 0.700 4.648 1.00 0.00 H new ATOM 0 HG23 VAL A 7 16.573 1.501 3.064 1.00 0.00 H new ATOM 111 N HIS A 8 13.544 -0.781 0.654 1.00 0.00 N ATOM 112 CA HIS A 8 12.459 -0.962 -0.309 1.00 0.00 C ATOM 113 C HIS A 8 11.654 0.308 -0.454 1.00 0.00 C ATOM 114 O HIS A 8 10.652 0.530 0.230 1.00 0.00 O ATOM 115 CB HIS A 8 11.578 -2.099 0.236 1.00 0.00 C ATOM 116 CG HIS A 8 10.803 -2.790 -0.847 1.00 0.00 C ATOM 117 ND1 HIS A 8 11.317 -3.716 -1.752 1.00 0.00 N ATOM 118 CD2 HIS A 8 9.450 -2.569 -1.059 1.00 0.00 C ATOM 119 CE1 HIS A 8 10.202 -3.991 -2.456 1.00 0.00 C ATOM 120 NE2 HIS A 8 9.052 -3.352 -2.111 1.00 0.00 N ATOM 0 H HIS A 8 14.478 -0.833 0.248 1.00 0.00 H new ATOM 0 HA HIS A 8 12.851 -1.205 -1.297 1.00 0.00 H new ATOM 0 HB2 HIS A 8 12.205 -2.826 0.751 1.00 0.00 H new ATOM 0 HB3 HIS A 8 10.885 -1.696 0.975 1.00 0.00 H new ATOM 0 HD2 HIS A 8 8.821 -1.898 -0.494 1.00 0.00 H new ATOM 0 HE1 HIS A 8 10.221 -4.699 -3.271 1.00 0.00 H new ATOM 0 HE2 HIS A 8 8.126 -3.435 -2.530 1.00 0.00 H new ATOM 129 N CYS A 9 12.095 1.171 -1.351 1.00 0.00 N ATOM 130 CA CYS A 9 11.443 2.457 -1.578 1.00 0.00 C ATOM 131 C CYS A 9 10.912 2.553 -2.989 1.00 0.00 C ATOM 132 O CYS A 9 11.400 1.903 -3.917 1.00 0.00 O ATOM 133 CB CYS A 9 12.446 3.580 -1.249 1.00 0.00 C ATOM 134 SG CYS A 9 12.452 3.935 0.522 1.00 0.00 S ATOM 0 H CYS A 9 12.910 1.006 -1.942 1.00 0.00 H new ATOM 0 HA CYS A 9 10.578 2.560 -0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.446 3.286 -1.569 1.00 0.00 H new ATOM 0 HB3 CYS A 9 12.185 4.481 -1.804 1.00 0.00 H new ATOM 139 N THR A 10 9.902 3.384 -3.171 1.00 0.00 N ATOM 140 CA THR A 10 9.342 3.645 -4.494 1.00 0.00 C ATOM 141 C THR A 10 9.262 5.128 -4.764 1.00 0.00 C ATOM 142 O THR A 10 9.914 5.948 -4.111 1.00 0.00 O ATOM 143 CB THR A 10 7.932 2.978 -4.635 1.00 0.00 C ATOM 144 OG1 THR A 10 6.945 3.758 -3.974 1.00 0.00 O ATOM 145 CG2 THR A 10 7.779 1.565 -4.031 1.00 0.00 C ATOM 0 H THR A 10 9.446 3.896 -2.415 1.00 0.00 H new ATOM 0 HA THR A 10 10.007 3.204 -5.237 1.00 0.00 H new ATOM 0 HB THR A 10 7.810 2.910 -5.716 1.00 0.00 H new ATOM 0 HG1 THR A 10 6.973 3.574 -3.012 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.761 1.209 -4.191 1.00 0.00 H new ATOM 0 HG22 THR A 10 8.481 0.885 -4.514 1.00 0.00 H new ATOM 0 HG23 THR A 10 7.987 1.602 -2.962 1.00 0.00 H new ATOM 153 N LYS A 11 8.462 5.496 -5.748 1.00 0.00 N ATOM 154 CA LYS A 11 8.267 6.899 -6.102 1.00 0.00 C ATOM 155 C LYS A 11 7.008 7.448 -5.474 1.00 0.00 C ATOM 156 O LYS A 11 6.245 8.199 -6.090 1.00 0.00 O ATOM 157 CB LYS A 11 8.224 7.041 -7.648 1.00 0.00 C ATOM 158 CG LYS A 11 9.523 6.569 -8.348 1.00 0.00 C ATOM 159 CD LYS A 11 9.461 6.555 -9.878 1.00 0.00 C ATOM 160 CE LYS A 11 10.434 5.497 -10.414 1.00 0.00 C ATOM 161 NZ LYS A 11 11.674 6.155 -10.863 1.00 0.00 N ATOM 0 H LYS A 11 7.931 4.841 -6.323 1.00 0.00 H new ATOM 0 HA LYS A 11 9.103 7.481 -5.714 1.00 0.00 H new ATOM 0 HB2 LYS A 11 7.383 6.466 -8.035 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.041 8.085 -7.904 1.00 0.00 H new ATOM 0 HG2 LYS A 11 10.342 7.218 -8.038 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.762 5.564 -7.999 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.447 6.335 -10.211 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.720 7.537 -10.273 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.658 4.766 -9.637 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.978 4.953 -11.241 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.335 5.439 -11.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.452 6.836 -11.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 12.111 6.655 -10.063 1.00 0.00 H new ATOM 175 N SER A 12 6.777 7.088 -4.226 1.00 0.00 N ATOM 176 CA SER A 12 5.657 7.628 -3.460 1.00 0.00 C ATOM 177 C SER A 12 5.821 7.343 -1.986 1.00 0.00 C ATOM 178 O SER A 12 5.724 8.230 -1.134 1.00 0.00 O ATOM 179 CB SER A 12 4.309 7.085 -3.998 1.00 0.00 C ATOM 180 OG SER A 12 4.468 6.219 -5.127 1.00 0.00 O ATOM 0 H SER A 12 7.352 6.419 -3.713 1.00 0.00 H new ATOM 0 HA SER A 12 5.650 8.711 -3.584 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.797 6.545 -3.202 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.671 7.923 -4.277 1.00 0.00 H new ATOM 0 HG SER A 12 3.589 5.905 -5.424 1.00 0.00 H new ATOM 186 N GLY A 13 6.072 6.088 -1.664 1.00 0.00 N ATOM 187 CA GLY A 13 6.239 5.662 -0.278 1.00 0.00 C ATOM 188 C GLY A 13 6.883 4.298 -0.206 1.00 0.00 C ATOM 189 O GLY A 13 6.701 3.442 -1.075 1.00 0.00 O ATOM 0 H GLY A 13 6.166 5.336 -2.347 1.00 0.00 H new ATOM 0 HA2 GLY A 13 6.852 6.387 0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.269 5.637 0.218 1.00 0.00 H new ATOM 193 N CYS A 14 7.652 4.076 0.844 1.00 0.00 N ATOM 194 CA CYS A 14 8.425 2.846 0.990 1.00 0.00 C ATOM 195 C CYS A 14 7.625 1.787 1.710 1.00 0.00 C ATOM 196 O CYS A 14 7.204 0.781 1.132 1.00 0.00 O ATOM 197 CB CYS A 14 9.746 3.181 1.711 1.00 0.00 C ATOM 198 SG CYS A 14 10.562 4.590 0.926 1.00 0.00 S ATOM 0 H CYS A 14 7.761 4.734 1.616 1.00 0.00 H new ATOM 0 HA CYS A 14 8.660 2.430 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 14 9.547 3.407 2.759 1.00 0.00 H new ATOM 0 HB3 CYS A 14 10.407 2.314 1.691 1.00 0.00 H new ATOM 203 N SER A 15 7.392 2.004 2.992 1.00 0.00 N ATOM 204 CA SER A 15 6.540 1.118 3.781 1.00 0.00 C ATOM 205 C SER A 15 7.182 -0.238 3.954 1.00 0.00 C ATOM 206 O SER A 15 7.145 -1.096 3.068 1.00 0.00 O ATOM 207 CB SER A 15 5.130 1.005 3.149 1.00 0.00 C ATOM 208 OG SER A 15 4.337 -0.031 3.740 1.00 0.00 O ATOM 0 H SER A 15 7.781 2.789 3.515 1.00 0.00 H new ATOM 0 HA SER A 15 6.423 1.552 4.774 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.612 1.958 3.256 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.230 0.814 2.080 1.00 0.00 H new ATOM 0 HG SER A 15 3.459 -0.058 3.306 1.00 0.00 H new ATOM 214 N VAL A 16 7.773 -0.453 5.114 1.00 0.00 N ATOM 215 CA VAL A 16 8.530 -1.673 5.382 1.00 0.00 C ATOM 216 C VAL A 16 7.649 -2.737 5.994 1.00 0.00 C ATOM 217 O VAL A 16 7.168 -2.614 7.125 1.00 0.00 O ATOM 218 CB VAL A 16 9.754 -1.347 6.327 1.00 0.00 C ATOM 219 CG1 VAL A 16 10.243 -2.554 7.162 1.00 0.00 C ATOM 220 CG2 VAL A 16 11.024 -0.782 5.634 1.00 0.00 C ATOM 0 H VAL A 16 7.746 0.203 5.894 1.00 0.00 H new ATOM 0 HA VAL A 16 8.907 -2.062 4.436 1.00 0.00 H new ATOM 0 HB VAL A 16 9.308 -0.574 6.953 1.00 0.00 H new ATOM 0 HG11 VAL A 16 11.085 -2.249 7.784 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.432 -2.909 7.798 1.00 0.00 H new ATOM 0 HG13 VAL A 16 10.558 -3.355 6.493 1.00 0.00 H new ATOM 0 HG21 VAL A 16 11.795 -0.597 6.382 1.00 0.00 H new ATOM 0 HG22 VAL A 16 11.392 -1.503 4.904 1.00 0.00 H new ATOM 0 HG23 VAL A 16 10.778 0.152 5.129 1.00 0.00 H new ATOM 230 N ASN A 17 7.424 -3.802 5.249 1.00 0.00 N ATOM 231 CA ASN A 17 6.690 -4.964 5.739 1.00 0.00 C ATOM 232 C ASN A 17 7.516 -5.748 6.730 1.00 0.00 C ATOM 233 O ASN A 17 8.750 -5.744 6.699 1.00 0.00 O ATOM 234 CB ASN A 17 6.280 -5.853 4.516 1.00 0.00 C ATOM 235 CG ASN A 17 6.805 -5.506 3.101 1.00 0.00 C ATOM 236 OD1 ASN A 17 7.994 -5.526 2.824 1.00 0.00 O ATOM 237 ND2 ASN A 17 5.939 -5.215 2.169 1.00 0.00 N ATOM 0 H ASN A 17 7.744 -3.891 4.284 1.00 0.00 H new ATOM 0 HA ASN A 17 5.793 -4.634 6.262 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.592 -6.874 4.737 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.191 -5.856 4.467 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.258 -5.008 1.223 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.943 -5.195 2.387 1.00 0.00 H new ATOM 244 N TRP A 18 6.843 -6.428 7.639 1.00 0.00 N ATOM 245 CA TRP A 18 7.513 -7.214 8.673 1.00 0.00 C ATOM 246 C TRP A 18 7.311 -8.693 8.445 1.00 0.00 C ATOM 247 O TRP A 18 8.236 -9.504 8.575 1.00 0.00 O ATOM 248 CB TRP A 18 6.950 -6.805 10.062 1.00 0.00 C ATOM 249 CG TRP A 18 7.075 -5.311 10.382 1.00 0.00 C ATOM 250 CD1 TRP A 18 6.014 -4.452 10.736 1.00 0.00 C ATOM 251 CD2 TRP A 18 8.195 -4.512 10.294 1.00 0.00 C ATOM 252 NE1 TRP A 18 6.449 -3.118 10.866 1.00 0.00 N ATOM 253 CE2 TRP A 18 7.805 -3.182 10.586 1.00 0.00 C ATOM 254 CE3 TRP A 18 9.547 -4.817 9.989 1.00 0.00 C ATOM 255 CZ2 TRP A 18 8.759 -2.142 10.546 1.00 0.00 C ATOM 256 CZ3 TRP A 18 10.487 -3.788 10.049 1.00 0.00 C ATOM 257 CH2 TRP A 18 10.099 -2.468 10.319 1.00 0.00 C ATOM 0 H TRP A 18 5.824 -6.455 7.687 1.00 0.00 H new ATOM 0 HA TRP A 18 8.584 -7.014 8.633 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.899 -7.088 10.112 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.470 -7.374 10.833 1.00 0.00 H new ATOM 0 HD1 TRP A 18 4.995 -4.776 10.888 1.00 0.00 H new ATOM 0 HE1 TRP A 18 5.895 -2.297 11.109 1.00 0.00 H new ATOM 0 HE3 TRP A 18 9.841 -5.820 9.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 8.459 -1.114 10.688 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 11.531 -4.012 9.885 1.00 0.00 H new ATOM 0 HH2 TRP A 18 10.848 -1.690 10.352 1.00 0.00 H new ATOM 268 N GLY A 19 6.093 -9.077 8.112 1.00 0.00 N ATOM 269 CA GLY A 19 5.800 -10.461 7.741 1.00 0.00 C ATOM 270 C GLY A 19 6.431 -10.796 6.409 1.00 0.00 C ATOM 271 O GLY A 19 7.053 -11.843 6.214 1.00 0.00 O ATOM 0 H GLY A 19 5.286 -8.454 8.089 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.176 -11.137 8.509 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.721 -10.609 7.687 1.00 0.00 H new ATOM 275 N GLU A 20 6.283 -9.882 5.465 1.00 0.00 N ATOM 276 CA GLU A 20 6.932 -9.993 4.162 1.00 0.00 C ATOM 277 C GLU A 20 8.432 -9.887 4.293 1.00 0.00 C ATOM 278 O GLU A 20 9.192 -10.390 3.455 1.00 0.00 O ATOM 279 CB GLU A 20 6.367 -8.880 3.234 1.00 0.00 C ATOM 280 CG GLU A 20 5.096 -9.229 2.390 1.00 0.00 C ATOM 281 CD GLU A 20 3.844 -8.368 2.573 1.00 0.00 C ATOM 282 OE1 GLU A 20 3.108 -8.461 3.547 1.00 0.00 O ATOM 283 OE2 GLU A 20 3.627 -7.490 1.553 1.00 0.00 O ATOM 0 H GLU A 20 5.713 -9.044 5.576 1.00 0.00 H new ATOM 0 HA GLU A 20 6.721 -10.970 3.728 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.135 -8.012 3.851 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.158 -8.580 2.546 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.375 -9.190 1.337 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.824 -10.261 2.610 1.00 0.00 H new ATOM 291 N ALA A 21 8.895 -9.221 5.335 1.00 0.00 N ATOM 292 CA ALA A 21 10.326 -9.151 5.627 1.00 0.00 C ATOM 293 C ALA A 21 10.849 -10.482 6.109 1.00 0.00 C ATOM 294 O ALA A 21 12.040 -10.794 5.982 1.00 0.00 O ATOM 295 CB ALA A 21 10.538 -8.022 6.649 1.00 0.00 C ATOM 0 H ALA A 21 8.305 -8.718 5.998 1.00 0.00 H new ATOM 0 HA ALA A 21 10.895 -8.926 4.725 1.00 0.00 H new ATOM 0 HB1 ALA A 21 11.598 -7.943 6.889 1.00 0.00 H new ATOM 0 HB2 ALA A 21 10.190 -7.079 6.227 1.00 0.00 H new ATOM 0 HB3 ALA A 21 9.976 -8.242 7.557 1.00 0.00 H new ATOM 301 N PHE A 22 9.983 -11.288 6.694 1.00 0.00 N ATOM 302 CA PHE A 22 10.340 -12.656 7.068 1.00 0.00 C ATOM 303 C PHE A 22 10.364 -13.544 5.844 1.00 0.00 C ATOM 304 O PHE A 22 11.081 -14.545 5.785 1.00 0.00 O ATOM 305 CB PHE A 22 9.316 -13.221 8.096 1.00 0.00 C ATOM 306 CG PHE A 22 9.333 -14.742 8.315 1.00 0.00 C ATOM 307 CD1 PHE A 22 10.367 -15.350 9.032 1.00 0.00 C ATOM 308 CD2 PHE A 22 8.290 -15.526 7.810 1.00 0.00 C ATOM 309 CE1 PHE A 22 10.360 -16.728 9.233 1.00 0.00 C ATOM 310 CE2 PHE A 22 8.290 -16.903 8.003 1.00 0.00 C ATOM 311 CZ PHE A 22 9.324 -17.504 8.717 1.00 0.00 C ATOM 0 H PHE A 22 9.025 -11.025 6.923 1.00 0.00 H new ATOM 0 HA PHE A 22 11.331 -12.640 7.521 1.00 0.00 H new ATOM 0 HB2 PHE A 22 9.493 -12.736 9.056 1.00 0.00 H new ATOM 0 HB3 PHE A 22 8.315 -12.934 7.774 1.00 0.00 H new ATOM 0 HD1 PHE A 22 11.172 -14.751 9.431 1.00 0.00 H new ATOM 0 HD2 PHE A 22 7.481 -15.059 7.268 1.00 0.00 H new ATOM 0 HE1 PHE A 22 11.159 -17.196 9.790 1.00 0.00 H new ATOM 0 HE2 PHE A 22 7.490 -17.506 7.600 1.00 0.00 H new ATOM 0 HZ PHE A 22 9.323 -18.573 8.871 1.00 0.00 H new ATOM 321 N SER A 23 9.559 -13.192 4.860 1.00 0.00 N ATOM 322 CA SER A 23 9.594 -13.857 3.560 1.00 0.00 C ATOM 323 C SER A 23 10.776 -13.370 2.750 1.00 0.00 C ATOM 324 O SER A 23 11.333 -14.087 1.914 1.00 0.00 O ATOM 325 CB SER A 23 8.259 -13.665 2.800 1.00 0.00 C ATOM 326 OG SER A 23 7.137 -14.222 3.494 1.00 0.00 O ATOM 0 H SER A 23 8.867 -12.446 4.931 1.00 0.00 H new ATOM 0 HA SER A 23 9.719 -14.928 3.722 1.00 0.00 H new ATOM 0 HB2 SER A 23 8.088 -12.601 2.639 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.337 -14.127 1.816 1.00 0.00 H new ATOM 0 HG SER A 23 6.322 -14.071 2.972 1.00 0.00 H new ATOM 332 N ALA A 24 11.183 -12.140 3.002 1.00 0.00 N ATOM 333 CA ALA A 24 12.380 -11.572 2.382 1.00 0.00 C ATOM 334 C ALA A 24 13.637 -11.973 3.117 1.00 0.00 C ATOM 335 O ALA A 24 14.744 -11.954 2.557 1.00 0.00 O ATOM 336 CB ALA A 24 12.187 -10.046 2.325 1.00 0.00 C ATOM 0 H ALA A 24 10.701 -11.504 3.638 1.00 0.00 H new ATOM 0 HA ALA A 24 12.509 -11.962 1.372 1.00 0.00 H new ATOM 0 HB1 ALA A 24 13.062 -9.585 1.867 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.303 -9.813 1.732 1.00 0.00 H new ATOM 0 HB3 ALA A 24 12.059 -9.657 3.335 1.00 0.00 H new ATOM 342 N GLY A 25 13.510 -12.331 4.380 1.00 0.00 N ATOM 343 CA GLY A 25 14.643 -12.857 5.146 1.00 0.00 C ATOM 344 C GLY A 25 14.786 -14.340 4.872 1.00 0.00 C ATOM 345 O GLY A 25 15.874 -14.876 4.653 1.00 0.00 O ATOM 0 H GLY A 25 12.637 -12.270 4.905 1.00 0.00 H new ATOM 0 HA2 GLY A 25 15.558 -12.334 4.869 1.00 0.00 H new ATOM 0 HA3 GLY A 25 14.488 -12.685 6.211 1.00 0.00 H new ATOM 349 N VAL A 26 13.644 -15.013 4.876 1.00 0.00 N ATOM 350 CA VAL A 26 13.576 -16.415 4.477 1.00 0.00 C ATOM 351 C VAL A 26 14.157 -16.602 3.092 1.00 0.00 C ATOM 352 O VAL A 26 14.791 -17.612 2.777 1.00 0.00 O ATOM 353 CB VAL A 26 12.081 -16.922 4.527 1.00 0.00 C ATOM 354 CG1 VAL A 26 11.743 -18.160 3.651 1.00 0.00 C ATOM 355 CG2 VAL A 26 11.586 -17.281 5.948 1.00 0.00 C ATOM 0 H VAL A 26 12.748 -14.611 5.152 1.00 0.00 H new ATOM 0 HA VAL A 26 14.167 -17.006 5.176 1.00 0.00 H new ATOM 0 HB VAL A 26 11.574 -16.044 4.126 1.00 0.00 H new ATOM 0 HG11 VAL A 26 10.689 -18.413 3.769 1.00 0.00 H new ATOM 0 HG12 VAL A 26 11.946 -17.932 2.605 1.00 0.00 H new ATOM 0 HG13 VAL A 26 12.356 -19.005 3.964 1.00 0.00 H new ATOM 0 HG21 VAL A 26 10.551 -17.620 5.898 1.00 0.00 H new ATOM 0 HG22 VAL A 26 12.209 -18.075 6.360 1.00 0.00 H new ATOM 0 HG23 VAL A 26 11.649 -16.401 6.588 1.00 0.00 H new ATOM 365 N HIS A 27 13.943 -15.612 2.244 1.00 0.00 N ATOM 366 CA HIS A 27 14.531 -15.593 0.907 1.00 0.00 C ATOM 367 C HIS A 27 16.012 -15.305 0.972 1.00 0.00 C ATOM 368 O HIS A 27 16.821 -15.866 0.228 1.00 0.00 O ATOM 369 CB HIS A 27 13.804 -14.484 0.129 1.00 0.00 C ATOM 370 CG HIS A 27 13.923 -14.651 -1.358 1.00 0.00 C ATOM 371 ND1 HIS A 27 14.493 -13.734 -2.237 1.00 0.00 N ATOM 372 CD2 HIS A 27 13.457 -15.775 -2.026 1.00 0.00 C ATOM 373 CE1 HIS A 27 14.322 -14.393 -3.399 1.00 0.00 C ATOM 374 NE2 HIS A 27 13.718 -15.612 -3.362 1.00 0.00 N ATOM 0 H HIS A 27 13.361 -14.801 2.456 1.00 0.00 H new ATOM 0 HA HIS A 27 14.418 -16.561 0.420 1.00 0.00 H new ATOM 0 HB2 HIS A 27 12.750 -14.480 0.408 1.00 0.00 H new ATOM 0 HB3 HIS A 27 14.213 -13.515 0.416 1.00 0.00 H new ATOM 0 HD2 HIS A 27 12.974 -16.628 -1.573 1.00 0.00 H new ATOM 0 HE1 HIS A 27 14.655 -13.966 -4.334 1.00 0.00 H new ATOM 0 HE2 HIS A 27 13.511 -16.245 -4.134 1.00 0.00 H new ATOM 383 N ARG A 28 16.387 -14.408 1.865 1.00 0.00 N ATOM 384 CA ARG A 28 17.791 -14.074 2.085 1.00 0.00 C ATOM 385 C ARG A 28 18.615 -15.319 2.313 1.00 0.00 C ATOM 386 O ARG A 28 19.762 -15.435 1.874 1.00 0.00 O ATOM 387 CB ARG A 28 17.894 -13.098 3.290 1.00 0.00 C ATOM 388 CG ARG A 28 19.037 -12.054 3.191 1.00 0.00 C ATOM 389 CD ARG A 28 20.143 -12.293 4.227 1.00 0.00 C ATOM 390 NE ARG A 28 19.547 -12.180 5.582 1.00 0.00 N ATOM 391 CZ ARG A 28 20.207 -11.876 6.691 1.00 0.00 C ATOM 392 NH1 ARG A 28 21.483 -11.627 6.740 1.00 0.00 N ATOM 393 NH2 ARG A 28 19.536 -11.825 7.786 1.00 0.00 N ATOM 0 H ARG A 28 15.736 -13.891 2.457 1.00 0.00 H new ATOM 0 HA ARG A 28 18.192 -13.587 1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 28 16.947 -12.569 3.392 1.00 0.00 H new ATOM 0 HB3 ARG A 28 18.033 -13.681 4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 28 19.468 -12.086 2.190 1.00 0.00 H new ATOM 0 HG3 ARG A 28 18.625 -11.054 3.329 1.00 0.00 H new ATOM 0 HD2 ARG A 28 20.586 -13.279 4.088 1.00 0.00 H new ATOM 0 HD3 ARG A 28 20.943 -11.564 4.103 1.00 0.00 H new ATOM 0 HE ARG A 28 18.545 -12.351 5.667 1.00 0.00 H new ATOM 0 HH11 ARG A 28 22.042 -11.659 5.887 1.00 0.00 H new ATOM 0 HH12 ARG A 28 21.924 -11.400 7.631 1.00 0.00 H new ATOM 0 HH21 ARG A 28 18.534 -12.015 7.779 1.00 0.00 H new ATOM 0 HH22 ARG A 28 20.006 -11.595 8.662 1.00 0.00 H new ATOM 407 N LEU A 29 18.037 -16.271 3.021 1.00 0.00 N ATOM 408 CA LEU A 29 18.686 -17.555 3.273 1.00 0.00 C ATOM 409 C LEU A 29 18.517 -18.492 2.102 1.00 0.00 C ATOM 410 O LEU A 29 19.353 -19.365 1.842 1.00 0.00 O ATOM 411 CB LEU A 29 18.136 -18.196 4.580 1.00 0.00 C ATOM 412 CG LEU A 29 17.794 -17.255 5.767 1.00 0.00 C ATOM 413 CD1 LEU A 29 17.838 -18.034 7.089 1.00 0.00 C ATOM 414 CD2 LEU A 29 18.732 -16.039 5.850 1.00 0.00 C ATOM 0 H LEU A 29 17.110 -16.183 3.438 1.00 0.00 H new ATOM 0 HA LEU A 29 19.753 -17.375 3.400 1.00 0.00 H new ATOM 0 HB2 LEU A 29 17.234 -18.753 4.325 1.00 0.00 H new ATOM 0 HB3 LEU A 29 18.870 -18.922 4.930 1.00 0.00 H new ATOM 0 HG LEU A 29 16.787 -16.877 5.590 1.00 0.00 H new ATOM 0 HD11 LEU A 29 17.597 -17.364 7.914 1.00 0.00 H new ATOM 0 HD12 LEU A 29 17.112 -18.846 7.057 1.00 0.00 H new ATOM 0 HD13 LEU A 29 18.837 -18.445 7.236 1.00 0.00 H new ATOM 0 HD21 LEU A 29 18.446 -15.416 6.698 1.00 0.00 H new ATOM 0 HD22 LEU A 29 19.759 -16.380 5.980 1.00 0.00 H new ATOM 0 HD23 LEU A 29 18.656 -15.458 4.931 1.00 0.00 H new