USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 189 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 GLN : amide:sc= -1.23 X(o=-1.2,f=-0.88) USER MOD Single : A -6 LYS NZ :NH3+ -152:sc= -0.154 (180deg=-1.28) USER MOD Single : A -7 MET CE :methyl -127:sc= -0.827 (180deg=-3.45!) USER MOD Single : A -9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.38 X(o=-0.38,f=-0.08) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= -1.9 X(o=-1.9,f=-2!) USER MOD Single : A -14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER N :NH3+ -151:sc= 0.102 (180deg=0) USER MOD Single : A -16 SER OG : rot 49:sc= 0.219 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 16.496 -22.312 17.949 1.00 0.00 N ATOM 35 CA SER A -16 17.101 -21.391 16.995 1.00 0.00 C ATOM 36 C SER A -16 18.599 -21.253 17.243 1.00 0.00 C ATOM 37 O SER A -16 19.026 -20.541 18.154 1.00 0.00 O ATOM 38 CB SER A -16 16.429 -20.018 17.085 1.00 0.00 C ATOM 39 OG SER A -16 16.278 -19.612 18.433 1.00 0.00 O ATOM 0 H1 SER A -16 15.669 -22.768 17.514 1.00 0.00 H new ATOM 0 H2 SER A -16 17.190 -23.038 18.219 1.00 0.00 H new ATOM 0 H3 SER A -16 16.197 -21.788 18.796 1.00 0.00 H new ATOM 0 HA SER A -16 16.954 -21.797 15.994 1.00 0.00 H new ATOM 0 HB2 SER A -16 17.025 -19.282 16.545 1.00 0.00 H new ATOM 0 HB3 SER A -16 15.453 -20.055 16.602 1.00 0.00 H new ATOM 0 HG SER A -16 17.126 -19.734 18.908 1.00 0.00 H new ATOM 45 N VAL A -15 19.396 -21.929 16.423 1.00 0.00 N ATOM 46 CA VAL A -15 20.846 -21.878 16.561 1.00 0.00 C ATOM 47 C VAL A -15 21.436 -20.834 15.626 1.00 0.00 C ATOM 48 O VAL A -15 22.501 -20.278 15.894 1.00 0.00 O ATOM 49 CB VAL A -15 21.494 -23.244 16.270 1.00 0.00 C ATOM 50 CG1 VAL A -15 22.984 -23.207 16.574 1.00 0.00 C ATOM 51 CG2 VAL A -15 20.808 -24.344 17.067 1.00 0.00 C ATOM 0 H VAL A -15 19.064 -22.517 15.658 1.00 0.00 H new ATOM 0 HA VAL A -15 21.060 -21.607 17.595 1.00 0.00 H new ATOM 0 HB VAL A -15 21.369 -23.463 15.210 1.00 0.00 H new ATOM 0 HG11 VAL A -15 23.423 -24.182 16.362 1.00 0.00 H new ATOM 0 HG12 VAL A -15 23.463 -22.450 15.953 1.00 0.00 H new ATOM 0 HG13 VAL A -15 23.135 -22.962 17.625 1.00 0.00 H new ATOM 0 HG21 VAL A -15 21.281 -25.301 16.847 1.00 0.00 H new ATOM 0 HG22 VAL A -15 20.897 -24.131 18.132 1.00 0.00 H new ATOM 0 HG23 VAL A -15 19.754 -24.388 16.793 1.00 0.00 H new ATOM 61 N LYS A -14 20.724 -20.549 14.547 1.00 0.00 N ATOM 62 CA LYS A -14 21.165 -19.544 13.593 1.00 0.00 C ATOM 63 C LYS A -14 20.729 -18.168 14.075 1.00 0.00 C ATOM 64 O LYS A -14 21.430 -17.176 13.882 1.00 0.00 O ATOM 65 CB LYS A -14 20.594 -19.828 12.202 1.00 0.00 C ATOM 66 CG LYS A -14 20.993 -18.795 11.159 1.00 0.00 C ATOM 67 CD LYS A -14 21.999 -19.362 10.167 1.00 0.00 C ATOM 68 CE LYS A -14 23.427 -19.015 10.556 1.00 0.00 C ATOM 69 NZ LYS A -14 24.150 -18.321 9.455 1.00 0.00 N ATOM 0 H LYS A -14 19.840 -20.999 14.310 1.00 0.00 H new ATOM 0 HA LYS A -14 22.252 -19.575 13.521 1.00 0.00 H new ATOM 0 HB2 LYS A -14 20.930 -20.812 11.874 1.00 0.00 H new ATOM 0 HB3 LYS A -14 19.507 -19.867 12.266 1.00 0.00 H new ATOM 0 HG2 LYS A -14 20.106 -18.455 10.625 1.00 0.00 H new ATOM 0 HG3 LYS A -14 21.421 -17.923 11.654 1.00 0.00 H new ATOM 0 HD2 LYS A -14 21.889 -20.445 10.115 1.00 0.00 H new ATOM 0 HD3 LYS A -14 21.788 -18.972 9.171 1.00 0.00 H new ATOM 0 HE2 LYS A -14 23.418 -18.379 11.441 1.00 0.00 H new ATOM 0 HE3 LYS A -14 23.962 -19.926 10.824 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 25.120 -18.102 9.760 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 24.182 -18.937 8.618 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 23.654 -17.438 9.216 1.00 0.00 H new ATOM 83 N GLU A -13 19.569 -18.127 14.727 1.00 0.00 N ATOM 84 CA GLU A -13 19.040 -16.889 15.266 1.00 0.00 C ATOM 85 C GLU A -13 19.730 -16.561 16.579 1.00 0.00 C ATOM 86 O GLU A -13 19.968 -15.396 16.900 1.00 0.00 O ATOM 87 CB GLU A -13 17.528 -16.996 15.474 1.00 0.00 C ATOM 88 CG GLU A -13 16.789 -15.684 15.267 1.00 0.00 C ATOM 89 CD GLU A -13 15.538 -15.578 16.118 1.00 0.00 C ATOM 90 OE1 GLU A -13 15.434 -16.326 17.114 1.00 0.00 O ATOM 91 OE2 GLU A -13 14.665 -14.749 15.791 1.00 0.00 O ATOM 0 H GLU A -13 18.980 -18.943 14.892 1.00 0.00 H new ATOM 0 HA GLU A -13 19.232 -16.087 14.553 1.00 0.00 H new ATOM 0 HB2 GLU A -13 17.127 -17.741 14.787 1.00 0.00 H new ATOM 0 HB3 GLU A -13 17.334 -17.357 16.484 1.00 0.00 H new ATOM 0 HG2 GLU A -13 17.456 -14.855 15.503 1.00 0.00 H new ATOM 0 HG3 GLU A -13 16.518 -15.586 14.216 1.00 0.00 H new ATOM 98 N LEU A -12 20.056 -17.604 17.331 1.00 0.00 N ATOM 99 CA LEU A -12 20.732 -17.444 18.611 1.00 0.00 C ATOM 100 C LEU A -12 22.211 -17.129 18.411 1.00 0.00 C ATOM 101 O LEU A -12 22.851 -16.532 19.278 1.00 0.00 O ATOM 102 CB LEU A -12 20.574 -18.709 19.458 1.00 0.00 C ATOM 103 CG LEU A -12 21.305 -18.686 20.801 1.00 0.00 C ATOM 104 CD1 LEU A -12 20.695 -17.641 21.723 1.00 0.00 C ATOM 105 CD2 LEU A -12 21.267 -20.061 21.452 1.00 0.00 C ATOM 0 H LEU A -12 19.862 -18.572 17.075 1.00 0.00 H new ATOM 0 HA LEU A -12 20.271 -16.607 19.135 1.00 0.00 H new ATOM 0 HB2 LEU A -12 19.512 -18.874 19.643 1.00 0.00 H new ATOM 0 HB3 LEU A -12 20.933 -19.561 18.881 1.00 0.00 H new ATOM 0 HG LEU A -12 22.346 -18.419 20.622 1.00 0.00 H new ATOM 0 HD11 LEU A -12 21.228 -17.639 22.674 1.00 0.00 H new ATOM 0 HD12 LEU A -12 20.774 -16.657 21.261 1.00 0.00 H new ATOM 0 HD13 LEU A -12 19.645 -17.877 21.896 1.00 0.00 H new ATOM 0 HD21 LEU A -12 21.792 -20.026 22.407 1.00 0.00 H new ATOM 0 HD22 LEU A -12 20.231 -20.356 21.618 1.00 0.00 H new ATOM 0 HD23 LEU A -12 21.751 -20.787 20.798 1.00 0.00 H new ATOM 117 N ASN A -11 22.750 -17.534 17.265 1.00 0.00 N ATOM 118 CA ASN A -11 24.152 -17.293 16.957 1.00 0.00 C ATOM 119 C ASN A -11 24.370 -15.863 16.483 1.00 0.00 C ATOM 120 O ASN A -11 25.355 -15.217 16.841 1.00 0.00 O ATOM 121 CB ASN A -11 24.644 -18.277 15.894 1.00 0.00 C ATOM 122 CG ASN A -11 25.286 -19.511 16.499 1.00 0.00 C ATOM 123 OD1 ASN A -11 24.939 -20.640 16.152 1.00 0.00 O ATOM 124 ND2 ASN A -11 26.231 -19.301 17.409 1.00 0.00 N ATOM 0 H ASN A -11 22.236 -18.030 16.536 1.00 0.00 H new ATOM 0 HA ASN A -11 24.726 -17.443 17.872 1.00 0.00 H new ATOM 0 HB2 ASN A -11 23.805 -18.578 15.266 1.00 0.00 H new ATOM 0 HB3 ASN A -11 25.364 -17.777 15.246 1.00 0.00 H new ATOM 0 HD21 ASN A -11 26.700 -20.093 17.849 1.00 0.00 H new ATOM 0 HD22 ASN A -11 26.488 -18.348 17.667 1.00 0.00 H new ATOM 131 N VAL A -10 23.442 -15.381 15.674 1.00 0.00 N ATOM 132 CA VAL A -10 23.515 -14.027 15.137 1.00 0.00 C ATOM 133 C VAL A -10 23.170 -12.988 16.202 1.00 0.00 C ATOM 134 O VAL A -10 23.624 -11.846 16.138 1.00 0.00 O ATOM 135 CB VAL A -10 22.574 -13.849 13.929 1.00 0.00 C ATOM 136 CG1 VAL A -10 21.127 -14.095 14.332 1.00 0.00 C ATOM 137 CG2 VAL A -10 22.740 -12.466 13.317 1.00 0.00 C ATOM 0 H VAL A -10 22.623 -15.909 15.371 1.00 0.00 H new ATOM 0 HA VAL A -10 24.543 -13.873 14.810 1.00 0.00 H new ATOM 0 HB VAL A -10 22.844 -14.587 13.174 1.00 0.00 H new ATOM 0 HG11 VAL A -10 20.480 -13.964 13.464 1.00 0.00 H new ATOM 0 HG12 VAL A -10 21.023 -15.111 14.712 1.00 0.00 H new ATOM 0 HG13 VAL A -10 20.840 -13.386 15.109 1.00 0.00 H new ATOM 0 HG21 VAL A -10 22.067 -12.361 12.466 1.00 0.00 H new ATOM 0 HG22 VAL A -10 22.503 -11.707 14.063 1.00 0.00 H new ATOM 0 HG23 VAL A -10 23.770 -12.337 12.983 1.00 0.00 H new ATOM 147 N LYS A -9 22.365 -13.392 17.180 1.00 0.00 N ATOM 148 CA LYS A -9 21.961 -12.494 18.257 1.00 0.00 C ATOM 149 C LYS A -9 23.177 -11.963 19.013 1.00 0.00 C ATOM 150 O LYS A -9 23.118 -10.900 19.633 1.00 0.00 O ATOM 151 CB LYS A -9 21.017 -13.216 19.222 1.00 0.00 C ATOM 152 CG LYS A -9 19.655 -12.554 19.350 1.00 0.00 C ATOM 153 CD LYS A -9 18.682 -13.078 18.305 1.00 0.00 C ATOM 154 CE LYS A -9 17.939 -14.308 18.803 1.00 0.00 C ATOM 155 NZ LYS A -9 16.567 -13.973 19.278 1.00 0.00 N ATOM 0 H LYS A -9 21.980 -14.334 17.249 1.00 0.00 H new ATOM 0 HA LYS A -9 21.438 -11.647 17.813 1.00 0.00 H new ATOM 0 HB2 LYS A -9 20.882 -14.244 18.884 1.00 0.00 H new ATOM 0 HB3 LYS A -9 21.483 -13.263 20.206 1.00 0.00 H new ATOM 0 HG2 LYS A -9 19.253 -12.735 20.347 1.00 0.00 H new ATOM 0 HG3 LYS A -9 19.762 -11.475 19.241 1.00 0.00 H new ATOM 0 HD2 LYS A -9 17.965 -12.297 18.050 1.00 0.00 H new ATOM 0 HD3 LYS A -9 19.224 -13.324 17.392 1.00 0.00 H new ATOM 0 HE2 LYS A -9 17.876 -15.044 18.001 1.00 0.00 H new ATOM 0 HE3 LYS A -9 18.502 -14.769 19.615 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 16.093 -14.838 19.609 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 16.627 -13.290 20.060 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 16.021 -13.557 18.497 1.00 0.00 H new ATOM 169 N GLU A -8 24.277 -12.708 18.958 1.00 0.00 N ATOM 170 CA GLU A -8 25.505 -12.310 19.638 1.00 0.00 C ATOM 171 C GLU A -8 25.952 -10.921 19.200 1.00 0.00 C ATOM 172 O GLU A -8 25.755 -9.937 19.912 1.00 0.00 O ATOM 173 CB GLU A -8 26.615 -13.329 19.367 1.00 0.00 C ATOM 174 CG GLU A -8 26.658 -14.465 20.375 1.00 0.00 C ATOM 175 CD GLU A -8 26.894 -15.814 19.722 1.00 0.00 C ATOM 176 OE1 GLU A -8 27.507 -15.848 18.636 1.00 0.00 O ATOM 177 OE2 GLU A -8 26.465 -16.835 20.300 1.00 0.00 O ATOM 0 H GLU A -8 24.343 -13.590 18.450 1.00 0.00 H new ATOM 0 HA GLU A -8 25.302 -12.279 20.708 1.00 0.00 H new ATOM 0 HB2 GLU A -8 26.479 -13.745 18.369 1.00 0.00 H new ATOM 0 HB3 GLU A -8 27.576 -12.816 19.370 1.00 0.00 H new ATOM 0 HG2 GLU A -8 27.449 -14.273 21.100 1.00 0.00 H new ATOM 0 HG3 GLU A -8 25.719 -14.492 20.927 1.00 0.00 H new ATOM 184 N MET A -7 26.555 -10.858 18.025 1.00 0.00 N ATOM 185 CA MET A -7 27.043 -9.597 17.471 1.00 0.00 C ATOM 186 C MET A -7 25.952 -8.530 17.483 1.00 0.00 C ATOM 187 O MET A -7 26.229 -7.347 17.692 1.00 0.00 O ATOM 188 CB MET A -7 27.547 -9.807 16.042 1.00 0.00 C ATOM 189 CG MET A -7 26.456 -10.214 15.065 1.00 0.00 C ATOM 190 SD MET A -7 27.106 -11.040 13.600 1.00 0.00 S ATOM 191 CE MET A -7 26.777 -12.754 14.004 1.00 0.00 C ATOM 0 H MET A -7 26.721 -11.669 17.429 1.00 0.00 H new ATOM 0 HA MET A -7 27.866 -9.253 18.097 1.00 0.00 H new ATOM 0 HB2 MET A -7 28.012 -8.886 15.691 1.00 0.00 H new ATOM 0 HB3 MET A -7 28.322 -10.573 16.048 1.00 0.00 H new ATOM 0 HG2 MET A -7 25.752 -10.877 15.568 1.00 0.00 H new ATOM 0 HG3 MET A -7 25.898 -9.329 14.760 1.00 0.00 H new ATOM 0 HE1 MET A -7 27.695 -13.334 13.906 1.00 0.00 H new ATOM 0 HE2 MET A -7 26.412 -12.823 15.029 1.00 0.00 H new ATOM 0 HE3 MET A -7 26.024 -13.150 13.323 1.00 0.00 H new ATOM 201 N LYS A -6 24.712 -8.954 17.256 1.00 0.00 N ATOM 202 CA LYS A -6 23.580 -8.034 17.237 1.00 0.00 C ATOM 203 C LYS A -6 23.522 -7.214 18.522 1.00 0.00 C ATOM 204 O LYS A -6 23.617 -5.987 18.487 1.00 0.00 O ATOM 205 CB LYS A -6 22.270 -8.800 17.043 1.00 0.00 C ATOM 206 CG LYS A -6 21.362 -8.191 15.987 1.00 0.00 C ATOM 207 CD LYS A -6 21.728 -8.673 14.591 1.00 0.00 C ATOM 208 CE LYS A -6 20.671 -9.610 14.027 1.00 0.00 C ATOM 209 NZ LYS A -6 20.204 -10.596 15.040 1.00 0.00 N ATOM 0 H LYS A -6 24.466 -9.929 17.083 1.00 0.00 H new ATOM 0 HA LYS A -6 23.716 -7.351 16.399 1.00 0.00 H new ATOM 0 HB2 LYS A -6 22.498 -9.829 16.765 1.00 0.00 H new ATOM 0 HB3 LYS A -6 21.736 -8.837 17.992 1.00 0.00 H new ATOM 0 HG2 LYS A -6 20.326 -8.451 16.203 1.00 0.00 H new ATOM 0 HG3 LYS A -6 21.433 -7.104 16.028 1.00 0.00 H new ATOM 0 HD2 LYS A -6 21.846 -7.815 13.929 1.00 0.00 H new ATOM 0 HD3 LYS A -6 22.690 -9.185 14.623 1.00 0.00 H new ATOM 0 HE2 LYS A -6 19.822 -9.027 13.670 1.00 0.00 H new ATOM 0 HE3 LYS A -6 21.078 -10.140 13.166 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 19.886 -11.462 14.560 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 20.985 -10.825 15.687 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 19.414 -10.190 15.581 1.00 0.00 H new ATOM 223 N GLN A -5 23.374 -7.893 19.657 1.00 0.00 N ATOM 224 CA GLN A -5 23.314 -7.208 20.938 1.00 0.00 C ATOM 225 C GLN A -5 24.711 -6.948 21.496 1.00 0.00 C ATOM 226 O GLN A -5 24.875 -6.649 22.678 1.00 0.00 O ATOM 227 CB GLN A -5 22.535 -8.055 21.930 1.00 0.00 C ATOM 228 CG GLN A -5 21.030 -7.852 21.863 1.00 0.00 C ATOM 229 CD GLN A -5 20.333 -8.927 21.052 1.00 0.00 C ATOM 230 OE1 GLN A -5 19.930 -9.961 21.586 1.00 0.00 O ATOM 231 NE2 GLN A -5 20.185 -8.688 19.754 1.00 0.00 N ATOM 0 H GLN A -5 23.294 -8.908 19.712 1.00 0.00 H new ATOM 0 HA GLN A -5 22.819 -6.249 20.785 1.00 0.00 H new ATOM 0 HB2 GLN A -5 22.759 -9.106 21.750 1.00 0.00 H new ATOM 0 HB3 GLN A -5 22.879 -7.825 22.938 1.00 0.00 H new ATOM 0 HG2 GLN A -5 20.623 -7.843 22.874 1.00 0.00 H new ATOM 0 HG3 GLN A -5 20.818 -6.877 21.425 1.00 0.00 H new ATOM 0 HE21 GLN A -5 20.534 -7.818 19.353 1.00 0.00 H new ATOM 0 HE22 GLN A -5 19.722 -9.375 19.158 1.00 0.00 H new ATOM 240 N LEU A -4 25.708 -7.042 20.631 1.00 0.00 N ATOM 241 CA LEU A -4 27.090 -6.797 21.017 1.00 0.00 C ATOM 242 C LEU A -4 27.439 -5.330 20.824 1.00 0.00 C ATOM 243 O LEU A -4 28.062 -4.702 21.680 1.00 0.00 O ATOM 244 CB LEU A -4 28.040 -7.676 20.201 1.00 0.00 C ATOM 245 CG LEU A -4 29.307 -8.118 20.936 1.00 0.00 C ATOM 246 CD1 LEU A -4 30.125 -6.910 21.362 1.00 0.00 C ATOM 247 CD2 LEU A -4 28.951 -8.974 22.141 1.00 0.00 C ATOM 0 H LEU A -4 25.585 -7.288 19.649 1.00 0.00 H new ATOM 0 HA LEU A -4 27.203 -7.050 22.071 1.00 0.00 H new ATOM 0 HB2 LEU A -4 27.499 -8.564 19.875 1.00 0.00 H new ATOM 0 HB3 LEU A -4 28.331 -7.133 19.302 1.00 0.00 H new ATOM 0 HG LEU A -4 29.910 -8.717 20.254 1.00 0.00 H new ATOM 0 HD11 LEU A -4 31.022 -7.244 21.883 1.00 0.00 H new ATOM 0 HD12 LEU A -4 30.410 -6.334 20.481 1.00 0.00 H new ATOM 0 HD13 LEU A -4 29.530 -6.284 22.028 1.00 0.00 H new ATOM 0 HD21 LEU A -4 29.864 -9.280 22.652 1.00 0.00 H new ATOM 0 HD22 LEU A -4 28.327 -8.398 22.825 1.00 0.00 H new ATOM 0 HD23 LEU A -4 28.406 -9.859 21.811 1.00 0.00 H new ATOM 706 N GLY A 29 9.889 -0.493 0.915 1.00 0.00 N ATOM 707 CA GLY A 29 9.972 -0.147 -0.491 1.00 0.00 C ATOM 708 C GLY A 29 11.205 -0.723 -1.156 1.00 0.00 C ATOM 709 O GLY A 29 11.119 -1.315 -2.232 1.00 0.00 O ATOM 0 HA2 GLY A 29 9.082 -0.511 -1.005 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.980 0.938 -0.595 1.00 0.00 H new ATOM 713 N ILE A 30 12.357 -0.552 -0.514 1.00 0.00 N ATOM 714 CA ILE A 30 13.612 -1.063 -1.051 1.00 0.00 C ATOM 715 C ILE A 30 13.561 -2.579 -1.205 1.00 0.00 C ATOM 716 O ILE A 30 14.173 -3.142 -2.112 1.00 0.00 O ATOM 717 CB ILE A 30 14.805 -0.683 -0.152 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.808 0.825 0.113 1.00 0.00 C ATOM 719 CG2 ILE A 30 16.116 -1.119 -0.795 1.00 0.00 C ATOM 720 CD1 ILE A 30 16.023 1.306 0.874 1.00 0.00 C ATOM 0 H ILE A 30 12.446 -0.064 0.377 1.00 0.00 H new ATOM 0 HA ILE A 30 13.751 -0.606 -2.031 1.00 0.00 H new ATOM 0 HB ILE A 30 14.704 -1.201 0.802 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.755 1.352 -0.839 1.00 0.00 H new ATOM 0 HG13 ILE A 30 13.911 1.088 0.674 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.948 -0.843 -0.147 1.00 0.00 H new ATOM 0 HG22 ILE A 30 16.110 -2.200 -0.937 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.229 -0.626 -1.761 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.955 2.383 1.024 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.067 0.807 1.842 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.924 1.075 0.305 1.00 0.00 H new ATOM 732 N ASN A 31 12.823 -3.233 -0.313 1.00 0.00 N ATOM 733 CA ASN A 31 12.686 -4.686 -0.350 1.00 0.00 C ATOM 734 C ASN A 31 12.184 -5.145 -1.715 1.00 0.00 C ATOM 735 O ASN A 31 12.896 -5.825 -2.453 1.00 0.00 O ATOM 736 CB ASN A 31 11.729 -5.156 0.749 1.00 0.00 C ATOM 737 CG ASN A 31 12.438 -5.939 1.837 1.00 0.00 C ATOM 738 OD1 ASN A 31 12.238 -5.692 3.026 1.00 0.00 O ATOM 739 ND2 ASN A 31 13.273 -6.890 1.434 1.00 0.00 N ATOM 0 H ASN A 31 12.311 -2.780 0.444 1.00 0.00 H new ATOM 0 HA ASN A 31 13.667 -5.128 -0.177 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.235 -4.291 1.191 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.950 -5.777 0.307 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.779 -7.449 2.121 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.409 -7.061 0.438 1.00 0.00 H new ATOM 746 N SER A 32 10.956 -4.760 -2.047 1.00 0.00 N ATOM 747 CA SER A 32 10.365 -5.125 -3.329 1.00 0.00 C ATOM 748 C SER A 32 11.201 -4.569 -4.476 1.00 0.00 C ATOM 749 O SER A 32 11.286 -5.170 -5.547 1.00 0.00 O ATOM 750 CB SER A 32 8.931 -4.601 -3.422 1.00 0.00 C ATOM 751 OG SER A 32 8.115 -5.479 -4.178 1.00 0.00 O ATOM 0 H SER A 32 10.352 -4.197 -1.448 1.00 0.00 H new ATOM 0 HA SER A 32 10.347 -6.212 -3.404 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.517 -4.487 -2.420 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.931 -3.613 -3.882 1.00 0.00 H new ATOM 0 HG SER A 32 7.203 -5.122 -4.221 1.00 0.00 H new ATOM 757 N PHE A 33 11.824 -3.419 -4.236 1.00 0.00 N ATOM 758 CA PHE A 33 12.664 -2.778 -5.239 1.00 0.00 C ATOM 759 C PHE A 33 13.848 -3.676 -5.590 1.00 0.00 C ATOM 760 O PHE A 33 14.183 -3.851 -6.762 1.00 0.00 O ATOM 761 CB PHE A 33 13.146 -1.415 -4.718 1.00 0.00 C ATOM 762 CG PHE A 33 14.497 -0.995 -5.226 1.00 0.00 C ATOM 763 CD1 PHE A 33 14.697 -0.733 -6.572 1.00 0.00 C ATOM 764 CD2 PHE A 33 15.566 -0.865 -4.355 1.00 0.00 C ATOM 765 CE1 PHE A 33 15.940 -0.347 -7.038 1.00 0.00 C ATOM 766 CE2 PHE A 33 16.810 -0.480 -4.815 1.00 0.00 C ATOM 767 CZ PHE A 33 16.997 -0.221 -6.159 1.00 0.00 C ATOM 0 H PHE A 33 11.762 -2.912 -3.353 1.00 0.00 H new ATOM 0 HA PHE A 33 12.081 -2.617 -6.146 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.415 -0.655 -4.996 1.00 0.00 H new ATOM 0 HB3 PHE A 33 13.175 -1.446 -3.629 1.00 0.00 H new ATOM 0 HD1 PHE A 33 13.874 -0.831 -7.264 1.00 0.00 H new ATOM 0 HD2 PHE A 33 15.425 -1.067 -3.303 1.00 0.00 H new ATOM 0 HE1 PHE A 33 16.084 -0.144 -8.089 1.00 0.00 H new ATOM 0 HE2 PHE A 33 17.635 -0.382 -4.125 1.00 0.00 H new ATOM 0 HZ PHE A 33 17.969 0.080 -6.522 1.00 0.00 H new ATOM 777 N VAL A 34 14.475 -4.244 -4.565 1.00 0.00 N ATOM 778 CA VAL A 34 15.618 -5.127 -4.760 1.00 0.00 C ATOM 779 C VAL A 34 15.231 -6.332 -5.611 1.00 0.00 C ATOM 780 O VAL A 34 15.580 -6.402 -6.782 1.00 0.00 O ATOM 781 CB VAL A 34 16.192 -5.603 -3.409 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.383 -6.526 -3.617 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.578 -4.410 -2.544 1.00 0.00 C ATOM 0 H VAL A 34 14.210 -4.108 -3.590 1.00 0.00 H new ATOM 0 HA VAL A 34 16.388 -4.558 -5.281 1.00 0.00 H new ATOM 0 HB VAL A 34 15.417 -6.168 -2.891 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.768 -6.847 -2.649 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.071 -7.399 -4.191 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.164 -5.995 -4.161 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.981 -4.764 -1.595 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.332 -3.816 -3.060 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.697 -3.796 -2.358 1.00 0.00 H new ATOM 793 N SER A 35 14.522 -7.287 -5.018 1.00 0.00 N ATOM 794 CA SER A 35 14.120 -8.489 -5.719 1.00 0.00 C ATOM 795 C SER A 35 13.520 -8.194 -7.074 1.00 0.00 C ATOM 796 O SER A 35 13.636 -9.009 -7.990 1.00 0.00 O ATOM 797 CB SER A 35 13.127 -9.281 -4.863 1.00 0.00 C ATOM 798 OG SER A 35 11.808 -8.782 -5.020 1.00 0.00 O ATOM 0 H SER A 35 14.215 -7.245 -4.046 1.00 0.00 H new ATOM 0 HA SER A 35 15.018 -9.083 -5.890 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.157 -10.333 -5.145 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.419 -9.223 -3.814 1.00 0.00 H new ATOM 0 HG SER A 35 11.192 -9.305 -4.465 1.00 0.00 H new ATOM 804 N GLY A 36 12.944 -7.025 -7.245 1.00 0.00 N ATOM 805 CA GLY A 36 12.436 -6.698 -8.553 1.00 0.00 C ATOM 806 C GLY A 36 13.589 -6.751 -9.533 1.00 0.00 C ATOM 807 O GLY A 36 13.525 -7.408 -10.572 1.00 0.00 O ATOM 0 H GLY A 36 12.819 -6.312 -6.526 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.656 -7.401 -8.845 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.985 -5.706 -8.549 1.00 0.00 H new ATOM 811 N VAL A 37 14.662 -6.065 -9.152 1.00 0.00 N ATOM 812 CA VAL A 37 15.886 -6.010 -9.920 1.00 0.00 C ATOM 813 C VAL A 37 16.891 -7.103 -9.523 1.00 0.00 C ATOM 814 O VAL A 37 17.381 -7.852 -10.367 1.00 0.00 O ATOM 815 CB VAL A 37 16.565 -4.636 -9.749 1.00 0.00 C ATOM 816 CG1 VAL A 37 17.824 -4.543 -10.600 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.596 -3.516 -10.098 1.00 0.00 C ATOM 0 H VAL A 37 14.699 -5.526 -8.287 1.00 0.00 H new ATOM 0 HA VAL A 37 15.600 -6.174 -10.959 1.00 0.00 H new ATOM 0 HB VAL A 37 16.856 -4.527 -8.704 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.285 -3.565 -10.462 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.526 -5.320 -10.298 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.564 -4.677 -11.650 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.092 -2.553 -9.972 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.272 -3.624 -11.133 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.729 -3.567 -9.439 1.00 0.00 H new ATOM 827 N ALA A 38 17.239 -7.126 -8.230 1.00 0.00 N ATOM 828 CA ALA A 38 18.235 -8.042 -7.690 1.00 0.00 C ATOM 829 C ALA A 38 17.722 -9.432 -7.361 1.00 0.00 C ATOM 830 O ALA A 38 18.046 -10.415 -8.027 1.00 0.00 O ATOM 831 CB ALA A 38 18.850 -7.436 -6.434 1.00 0.00 C ATOM 0 H ALA A 38 16.832 -6.504 -7.531 1.00 0.00 H new ATOM 0 HA ALA A 38 18.969 -8.173 -8.485 1.00 0.00 H new ATOM 0 HB1 ALA A 38 19.596 -8.119 -6.028 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.325 -6.487 -6.683 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.070 -7.268 -5.692 1.00 0.00 H new ATOM 837 N SER A 39 16.980 -9.493 -6.267 1.00 0.00 N ATOM 838 CA SER A 39 16.467 -10.739 -5.730 1.00 0.00 C ATOM 839 C SER A 39 15.502 -11.472 -6.675 1.00 0.00 C ATOM 840 O SER A 39 14.991 -12.540 -6.334 1.00 0.00 O ATOM 841 CB SER A 39 15.838 -10.464 -4.372 1.00 0.00 C ATOM 842 OG SER A 39 16.459 -11.236 -3.358 1.00 0.00 O ATOM 0 H SER A 39 16.716 -8.671 -5.724 1.00 0.00 H new ATOM 0 HA SER A 39 17.306 -11.426 -5.617 1.00 0.00 H new ATOM 0 HB2 SER A 39 15.928 -9.404 -4.134 1.00 0.00 H new ATOM 0 HB3 SER A 39 14.773 -10.693 -4.408 1.00 0.00 H new ATOM 0 HG SER A 39 16.039 -11.041 -2.495 1.00 0.00 H new