USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=6 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= -0.22 X(o=-0.22,f=-0.0071) USER MOD Single : A -6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A -9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -2.59! USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= -0.18 K(o=-0.18,f=-1.2) USER MOD Single : A -14 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0634) USER MOD Single : A -16 SER N :NH3+ 142:sc= 0.00927 (180deg=0) USER MOD Single : A -16 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 -6.426 -14.178 49.043 1.00 0.00 N ATOM 35 CA SER A -16 -7.193 -14.484 47.841 1.00 0.00 C ATOM 36 C SER A -16 -6.351 -14.271 46.587 1.00 0.00 C ATOM 37 O SER A -16 -5.609 -13.292 46.482 1.00 0.00 O ATOM 38 CB SER A -16 -8.451 -13.615 47.778 1.00 0.00 C ATOM 39 OG SER A -16 -9.371 -13.975 48.793 1.00 0.00 O ATOM 0 H1 SER A -16 -7.042 -13.709 49.738 1.00 0.00 H new ATOM 0 H2 SER A -16 -6.053 -15.059 49.450 1.00 0.00 H new ATOM 0 H3 SER A -16 -5.636 -13.547 48.799 1.00 0.00 H new ATOM 0 HA SER A -16 -7.486 -15.533 47.886 1.00 0.00 H new ATOM 0 HB2 SER A -16 -8.177 -12.565 47.886 1.00 0.00 H new ATOM 0 HB3 SER A -16 -8.922 -13.722 46.801 1.00 0.00 H new ATOM 0 HG SER A -16 -10.165 -13.404 48.732 1.00 0.00 H new ATOM 45 N VAL A -15 -6.481 -15.184 45.631 1.00 0.00 N ATOM 46 CA VAL A -15 -5.733 -15.093 44.385 1.00 0.00 C ATOM 47 C VAL A -15 -6.568 -14.422 43.306 1.00 0.00 C ATOM 48 O VAL A -15 -6.034 -13.844 42.361 1.00 0.00 O ATOM 49 CB VAL A -15 -5.288 -16.482 43.890 1.00 0.00 C ATOM 50 CG1 VAL A -15 -4.337 -16.352 42.711 1.00 0.00 C ATOM 51 CG2 VAL A -15 -4.645 -17.270 45.021 1.00 0.00 C ATOM 0 H VAL A -15 -7.097 -15.994 45.696 1.00 0.00 H new ATOM 0 HA VAL A -15 -4.845 -14.493 44.586 1.00 0.00 H new ATOM 0 HB VAL A -15 -6.170 -17.027 43.554 1.00 0.00 H new ATOM 0 HG11 VAL A -15 -4.034 -17.344 42.376 1.00 0.00 H new ATOM 0 HG12 VAL A -15 -4.838 -15.831 41.895 1.00 0.00 H new ATOM 0 HG13 VAL A -15 -3.456 -15.787 43.015 1.00 0.00 H new ATOM 0 HG21 VAL A -15 -4.337 -18.249 44.653 1.00 0.00 H new ATOM 0 HG22 VAL A -15 -3.773 -16.730 45.391 1.00 0.00 H new ATOM 0 HG23 VAL A -15 -5.364 -17.397 45.831 1.00 0.00 H new ATOM 61 N LYS A -14 -7.883 -14.470 43.475 1.00 0.00 N ATOM 62 CA LYS A -14 -8.789 -13.833 42.536 1.00 0.00 C ATOM 63 C LYS A -14 -8.874 -12.346 42.856 1.00 0.00 C ATOM 64 O LYS A -14 -9.031 -11.512 41.965 1.00 0.00 O ATOM 65 CB LYS A -14 -10.177 -14.472 42.606 1.00 0.00 C ATOM 66 CG LYS A -14 -10.897 -14.514 41.268 1.00 0.00 C ATOM 67 CD LYS A -14 -11.604 -13.201 40.974 1.00 0.00 C ATOM 68 CE LYS A -14 -12.858 -13.041 41.818 1.00 0.00 C ATOM 69 NZ LYS A -14 -13.961 -13.924 41.349 1.00 0.00 N ATOM 0 H LYS A -14 -8.343 -14.943 44.253 1.00 0.00 H new ATOM 0 HA LYS A -14 -8.408 -13.967 41.523 1.00 0.00 H new ATOM 0 HB2 LYS A -14 -10.081 -15.488 42.989 1.00 0.00 H new ATOM 0 HB3 LYS A -14 -10.787 -13.918 43.320 1.00 0.00 H new ATOM 0 HG2 LYS A -14 -10.181 -14.728 40.475 1.00 0.00 H new ATOM 0 HG3 LYS A -14 -11.623 -15.327 41.270 1.00 0.00 H new ATOM 0 HD2 LYS A -14 -10.926 -12.370 41.168 1.00 0.00 H new ATOM 0 HD3 LYS A -14 -11.868 -13.157 39.917 1.00 0.00 H new ATOM 0 HE2 LYS A -14 -12.627 -13.271 42.858 1.00 0.00 H new ATOM 0 HE3 LYS A -14 -13.187 -12.002 41.786 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 -14.843 -13.666 41.836 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 -14.086 -13.809 40.323 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 -13.726 -14.915 41.560 1.00 0.00 H new ATOM 83 N GLU A -13 -8.743 -12.026 44.142 1.00 0.00 N ATOM 84 CA GLU A -13 -8.779 -10.648 44.593 1.00 0.00 C ATOM 85 C GLU A -13 -7.458 -9.967 44.277 1.00 0.00 C ATOM 86 O GLU A -13 -7.425 -8.827 43.814 1.00 0.00 O ATOM 87 CB GLU A -13 -9.064 -10.580 46.095 1.00 0.00 C ATOM 88 CG GLU A -13 -9.512 -9.206 46.567 1.00 0.00 C ATOM 89 CD GLU A -13 -8.377 -8.393 47.158 1.00 0.00 C ATOM 90 OE1 GLU A -13 -7.415 -9.003 47.672 1.00 0.00 O ATOM 91 OE2 GLU A -13 -8.450 -7.147 47.108 1.00 0.00 O ATOM 0 H GLU A -13 -8.611 -12.709 44.888 1.00 0.00 H new ATOM 0 HA GLU A -13 -9.582 -10.129 44.069 1.00 0.00 H new ATOM 0 HB2 GLU A -13 -9.835 -11.310 46.344 1.00 0.00 H new ATOM 0 HB3 GLU A -13 -8.165 -10.867 46.640 1.00 0.00 H new ATOM 0 HG2 GLU A -13 -9.945 -8.661 45.728 1.00 0.00 H new ATOM 0 HG3 GLU A -13 -10.298 -9.321 47.313 1.00 0.00 H new ATOM 98 N LEU A -12 -6.371 -10.687 44.520 1.00 0.00 N ATOM 99 CA LEU A -12 -5.037 -10.165 44.250 1.00 0.00 C ATOM 100 C LEU A -12 -4.791 -10.070 42.747 1.00 0.00 C ATOM 101 O LEU A -12 -3.969 -9.275 42.290 1.00 0.00 O ATOM 102 CB LEU A -12 -3.971 -11.049 44.902 1.00 0.00 C ATOM 103 CG LEU A -12 -3.255 -10.422 46.099 1.00 0.00 C ATOM 104 CD1 LEU A -12 -2.444 -9.212 45.660 1.00 0.00 C ATOM 105 CD2 LEU A -12 -4.256 -10.035 47.176 1.00 0.00 C ATOM 0 H LEU A -12 -6.386 -11.632 44.903 1.00 0.00 H new ATOM 0 HA LEU A -12 -4.971 -9.165 44.678 1.00 0.00 H new ATOM 0 HB2 LEU A -12 -4.439 -11.979 45.224 1.00 0.00 H new ATOM 0 HB3 LEU A -12 -3.227 -11.311 44.149 1.00 0.00 H new ATOM 0 HG LEU A -12 -2.571 -11.160 46.518 1.00 0.00 H new ATOM 0 HD11 LEU A -12 -1.941 -8.778 46.524 1.00 0.00 H new ATOM 0 HD12 LEU A -12 -1.701 -9.520 44.924 1.00 0.00 H new ATOM 0 HD13 LEU A -12 -3.108 -8.470 45.217 1.00 0.00 H new ATOM 0 HD21 LEU A -12 -3.729 -9.590 48.020 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -4.966 -9.314 46.771 1.00 0.00 H new ATOM 0 HD23 LEU A -12 -4.792 -10.923 47.510 1.00 0.00 H new ATOM 117 N ASN A -11 -5.509 -10.886 41.983 1.00 0.00 N ATOM 118 CA ASN A -11 -5.369 -10.895 40.533 1.00 0.00 C ATOM 119 C ASN A -11 -5.980 -9.640 39.921 1.00 0.00 C ATOM 120 O ASN A -11 -5.540 -9.168 38.874 1.00 0.00 O ATOM 121 CB ASN A -11 -6.029 -12.143 39.941 1.00 0.00 C ATOM 122 CG ASN A -11 -5.018 -13.214 39.578 1.00 0.00 C ATOM 123 OD1 ASN A -11 -3.895 -13.220 40.082 1.00 0.00 O ATOM 124 ND2 ASN A -11 -5.414 -14.126 38.698 1.00 0.00 N ATOM 0 H ASN A -11 -6.194 -11.550 42.345 1.00 0.00 H new ATOM 0 HA ASN A -11 -4.305 -10.911 40.296 1.00 0.00 H new ATOM 0 HB2 ASN A -11 -6.742 -12.549 40.658 1.00 0.00 H new ATOM 0 HB3 ASN A -11 -6.595 -11.865 39.052 1.00 0.00 H new ATOM 0 HD21 ASN A -11 -4.778 -14.871 38.414 1.00 0.00 H new ATOM 0 HD22 ASN A -11 -6.355 -14.082 38.306 1.00 0.00 H new ATOM 131 N VAL A -10 -6.995 -9.107 40.585 1.00 0.00 N ATOM 132 CA VAL A -10 -7.674 -7.905 40.116 1.00 0.00 C ATOM 133 C VAL A -10 -6.819 -6.664 40.357 1.00 0.00 C ATOM 134 O VAL A -10 -6.711 -5.796 39.491 1.00 0.00 O ATOM 135 CB VAL A -10 -9.037 -7.720 40.811 1.00 0.00 C ATOM 136 CG1 VAL A -10 -9.795 -6.550 40.202 1.00 0.00 C ATOM 137 CG2 VAL A -10 -9.859 -8.998 40.728 1.00 0.00 C ATOM 0 H VAL A -10 -7.369 -9.489 41.454 1.00 0.00 H new ATOM 0 HA VAL A -10 -7.837 -8.030 39.046 1.00 0.00 H new ATOM 0 HB VAL A -10 -8.858 -7.498 41.863 1.00 0.00 H new ATOM 0 HG11 VAL A -10 -10.755 -6.436 40.706 1.00 0.00 H new ATOM 0 HG12 VAL A -10 -9.212 -5.637 40.321 1.00 0.00 H new ATOM 0 HG13 VAL A -10 -9.963 -6.738 39.141 1.00 0.00 H new ATOM 0 HG21 VAL A -10 -10.818 -8.847 41.224 1.00 0.00 H new ATOM 0 HG22 VAL A -10 -10.028 -9.254 39.682 1.00 0.00 H new ATOM 0 HG23 VAL A -10 -9.321 -9.809 41.218 1.00 0.00 H new ATOM 147 N LYS A -9 -6.214 -6.588 41.538 1.00 0.00 N ATOM 148 CA LYS A -9 -5.370 -5.453 41.893 1.00 0.00 C ATOM 149 C LYS A -9 -4.213 -5.306 40.910 1.00 0.00 C ATOM 150 O LYS A -9 -3.773 -4.196 40.616 1.00 0.00 O ATOM 151 CB LYS A -9 -4.826 -5.619 43.315 1.00 0.00 C ATOM 152 CG LYS A -9 -5.911 -5.710 44.376 1.00 0.00 C ATOM 153 CD LYS A -9 -6.840 -4.508 44.329 1.00 0.00 C ATOM 154 CE LYS A -9 -7.946 -4.618 45.366 1.00 0.00 C ATOM 155 NZ LYS A -9 -9.215 -5.126 44.773 1.00 0.00 N ATOM 0 H LYS A -9 -6.293 -7.299 42.265 1.00 0.00 H new ATOM 0 HA LYS A -9 -5.980 -4.551 41.847 1.00 0.00 H new ATOM 0 HB2 LYS A -9 -4.212 -6.519 43.357 1.00 0.00 H new ATOM 0 HB3 LYS A -9 -4.174 -4.777 43.546 1.00 0.00 H new ATOM 0 HG2 LYS A -9 -6.488 -6.623 44.230 1.00 0.00 H new ATOM 0 HG3 LYS A -9 -5.452 -5.778 45.362 1.00 0.00 H new ATOM 0 HD2 LYS A -9 -6.267 -3.597 44.502 1.00 0.00 H new ATOM 0 HD3 LYS A -9 -7.279 -4.425 43.335 1.00 0.00 H new ATOM 0 HE2 LYS A -9 -7.627 -5.285 46.167 1.00 0.00 H new ATOM 0 HE3 LYS A -9 -8.121 -3.640 45.815 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 -9.944 -5.187 45.512 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 -9.533 -4.477 44.025 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 -9.055 -6.070 44.367 1.00 0.00 H new ATOM 169 N GLU A -8 -3.727 -6.435 40.403 1.00 0.00 N ATOM 170 CA GLU A -8 -2.622 -6.431 39.451 1.00 0.00 C ATOM 171 C GLU A -8 -2.984 -5.644 38.201 1.00 0.00 C ATOM 172 O GLU A -8 -2.432 -4.575 37.941 1.00 0.00 O ATOM 173 CB GLU A -8 -2.239 -7.865 39.076 1.00 0.00 C ATOM 174 CG GLU A -8 -0.752 -8.050 38.819 1.00 0.00 C ATOM 175 CD GLU A -8 0.051 -8.173 40.100 1.00 0.00 C ATOM 176 OE1 GLU A -8 0.234 -7.146 40.787 1.00 0.00 O ATOM 177 OE2 GLU A -8 0.497 -9.296 40.415 1.00 0.00 O ATOM 0 H GLU A -8 -4.081 -7.363 40.635 1.00 0.00 H new ATOM 0 HA GLU A -8 -1.768 -5.948 39.925 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -2.547 -8.536 39.878 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -2.793 -8.159 38.184 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -0.600 -8.943 38.212 1.00 0.00 H new ATOM 0 HG3 GLU A -8 -0.379 -7.205 38.241 1.00 0.00 H new ATOM 184 N MET A -7 -3.916 -6.185 37.438 1.00 0.00 N ATOM 185 CA MET A -7 -4.371 -5.549 36.207 1.00 0.00 C ATOM 186 C MET A -7 -4.961 -4.170 36.491 1.00 0.00 C ATOM 187 O MET A -7 -4.950 -3.288 35.627 1.00 0.00 O ATOM 188 CB MET A -7 -5.412 -6.427 35.511 1.00 0.00 C ATOM 189 CG MET A -7 -6.589 -6.794 36.399 1.00 0.00 C ATOM 190 SD MET A -7 -8.128 -6.968 35.474 1.00 0.00 S ATOM 191 CE MET A -7 -8.787 -5.308 35.598 1.00 0.00 C ATOM 0 H MET A -7 -4.378 -7.070 37.648 1.00 0.00 H new ATOM 0 HA MET A -7 -3.509 -5.427 35.551 1.00 0.00 H new ATOM 0 HB2 MET A -7 -5.782 -5.906 34.628 1.00 0.00 H new ATOM 0 HB3 MET A -7 -4.931 -7.341 35.164 1.00 0.00 H new ATOM 0 HG2 MET A -7 -6.372 -7.729 36.915 1.00 0.00 H new ATOM 0 HG3 MET A -7 -6.714 -6.029 37.165 1.00 0.00 H new ATOM 0 HE1 MET A -7 -9.741 -5.255 35.073 1.00 0.00 H new ATOM 0 HE2 MET A -7 -8.936 -5.053 36.647 1.00 0.00 H new ATOM 0 HE3 MET A -7 -8.086 -4.604 35.149 1.00 0.00 H new ATOM 201 N LYS A -6 -5.478 -3.991 37.704 1.00 0.00 N ATOM 202 CA LYS A -6 -6.078 -2.723 38.105 1.00 0.00 C ATOM 203 C LYS A -6 -5.112 -1.563 37.880 1.00 0.00 C ATOM 204 O LYS A -6 -5.369 -0.683 37.057 1.00 0.00 O ATOM 205 CB LYS A -6 -6.498 -2.776 39.577 1.00 0.00 C ATOM 206 CG LYS A -6 -7.997 -2.948 39.777 1.00 0.00 C ATOM 207 CD LYS A -6 -8.591 -1.808 40.591 1.00 0.00 C ATOM 208 CE LYS A -6 -8.907 -2.242 42.014 1.00 0.00 C ATOM 209 NZ LYS A -6 -8.418 -1.256 43.017 1.00 0.00 N ATOM 0 H LYS A -6 -5.493 -4.710 38.427 1.00 0.00 H new ATOM 0 HA LYS A -6 -6.961 -2.558 37.487 1.00 0.00 H new ATOM 0 HB2 LYS A -6 -5.978 -3.600 40.065 1.00 0.00 H new ATOM 0 HB3 LYS A -6 -6.177 -1.859 40.071 1.00 0.00 H new ATOM 0 HG2 LYS A -6 -8.490 -2.997 38.806 1.00 0.00 H new ATOM 0 HG3 LYS A -6 -8.191 -3.895 40.281 1.00 0.00 H new ATOM 0 HD2 LYS A -6 -7.892 -0.972 40.612 1.00 0.00 H new ATOM 0 HD3 LYS A -6 -9.501 -1.451 40.108 1.00 0.00 H new ATOM 0 HE2 LYS A -6 -9.984 -2.368 42.124 1.00 0.00 H new ATOM 0 HE3 LYS A -6 -8.451 -3.213 42.207 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 -8.653 -1.589 43.974 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 -7.387 -1.154 42.929 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 -8.872 -0.336 42.849 1.00 0.00 H new ATOM 223 N GLN A -5 -4.002 -1.566 38.612 1.00 0.00 N ATOM 224 CA GLN A -5 -3.006 -0.512 38.484 1.00 0.00 C ATOM 225 C GLN A -5 -2.027 -0.798 37.348 1.00 0.00 C ATOM 226 O GLN A -5 -0.948 -0.209 37.280 1.00 0.00 O ATOM 227 CB GLN A -5 -2.235 -0.385 39.787 1.00 0.00 C ATOM 228 CG GLN A -5 -2.486 0.920 40.526 1.00 0.00 C ATOM 229 CD GLN A -5 -3.833 0.946 41.222 1.00 0.00 C ATOM 230 OE1 GLN A -5 -4.636 1.855 41.012 1.00 0.00 O ATOM 231 NE2 GLN A -5 -4.086 -0.054 42.057 1.00 0.00 N ATOM 0 H GLN A -5 -3.772 -2.285 39.298 1.00 0.00 H new ATOM 0 HA GLN A -5 -3.528 0.418 38.258 1.00 0.00 H new ATOM 0 HB2 GLN A -5 -2.502 -1.217 40.438 1.00 0.00 H new ATOM 0 HB3 GLN A -5 -1.169 -0.473 39.577 1.00 0.00 H new ATOM 0 HG2 GLN A -5 -1.697 1.074 41.263 1.00 0.00 H new ATOM 0 HG3 GLN A -5 -2.429 1.749 39.821 1.00 0.00 H new ATOM 0 HE21 GLN A -5 -3.391 -0.787 42.201 1.00 0.00 H new ATOM 0 HE22 GLN A -5 -4.975 -0.090 42.555 1.00 0.00 H new ATOM 240 N LEU A -4 -2.413 -1.694 36.459 1.00 0.00 N ATOM 241 CA LEU A -4 -1.582 -2.056 35.318 1.00 0.00 C ATOM 242 C LEU A -4 -1.877 -1.153 34.133 1.00 0.00 C ATOM 243 O LEU A -4 -1.005 -0.434 33.643 1.00 0.00 O ATOM 244 CB LEU A -4 -1.809 -3.518 34.931 1.00 0.00 C ATOM 245 CG LEU A -4 -0.568 -4.250 34.416 1.00 0.00 C ATOM 246 CD1 LEU A -4 0.191 -4.889 35.567 1.00 0.00 C ATOM 247 CD2 LEU A -4 -0.959 -5.300 33.384 1.00 0.00 C ATOM 0 H LEU A -4 -3.303 -2.190 36.503 1.00 0.00 H new ATOM 0 HA LEU A -4 -0.538 -1.927 35.604 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -2.194 -4.053 35.799 1.00 0.00 H new ATOM 0 HB3 LEU A -4 -2.582 -3.559 34.163 1.00 0.00 H new ATOM 0 HG LEU A -4 0.087 -3.523 33.936 1.00 0.00 H new ATOM 0 HD11 LEU A -4 1.070 -5.405 35.181 1.00 0.00 H new ATOM 0 HD12 LEU A -4 0.503 -4.117 36.270 1.00 0.00 H new ATOM 0 HD13 LEU A -4 -0.455 -5.604 36.076 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -0.064 -5.811 33.028 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -1.634 -6.025 33.840 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -1.459 -4.817 32.545 1.00 0.00 H new ATOM 706 N GLY A 29 9.821 -0.400 0.997 1.00 0.00 N ATOM 707 CA GLY A 29 9.767 -0.237 -0.444 1.00 0.00 C ATOM 708 C GLY A 29 10.983 -0.814 -1.143 1.00 0.00 C ATOM 709 O GLY A 29 10.868 -1.397 -2.222 1.00 0.00 O ATOM 0 HA2 GLY A 29 8.869 -0.721 -0.827 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.684 0.823 -0.683 1.00 0.00 H new ATOM 713 N ILE A 30 12.150 -0.654 -0.527 1.00 0.00 N ATOM 714 CA ILE A 30 13.391 -1.165 -1.098 1.00 0.00 C ATOM 715 C ILE A 30 13.324 -2.678 -1.295 1.00 0.00 C ATOM 716 O ILE A 30 13.957 -3.223 -2.198 1.00 0.00 O ATOM 717 CB ILE A 30 14.603 -0.823 -0.209 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.675 0.686 0.035 1.00 0.00 C ATOM 719 CG2 ILE A 30 15.893 -1.320 -0.848 1.00 0.00 C ATOM 720 CD1 ILE A 30 15.802 1.096 0.957 1.00 0.00 C ATOM 0 H ILE A 30 12.262 -0.175 0.367 1.00 0.00 H new ATOM 0 HA ILE A 30 13.516 -0.682 -2.067 1.00 0.00 H new ATOM 0 HB ILE A 30 14.479 -1.325 0.751 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.795 1.195 -0.921 1.00 0.00 H new ATOM 0 HG13 ILE A 30 13.729 1.023 0.459 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.737 -1.069 -0.206 1.00 0.00 H new ATOM 0 HG22 ILE A 30 15.843 -2.401 -0.976 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.024 -0.846 -1.821 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.792 2.178 1.085 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.672 0.615 1.927 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.755 0.790 0.525 1.00 0.00 H new ATOM 732 N ASN A 31 12.553 -3.349 -0.445 1.00 0.00 N ATOM 733 CA ASN A 31 12.403 -4.799 -0.529 1.00 0.00 C ATOM 734 C ASN A 31 11.940 -5.219 -1.920 1.00 0.00 C ATOM 735 O ASN A 31 12.592 -6.025 -2.584 1.00 0.00 O ATOM 736 CB ASN A 31 11.408 -5.292 0.523 1.00 0.00 C ATOM 737 CG ASN A 31 11.575 -6.767 0.832 1.00 0.00 C ATOM 738 OD1 ASN A 31 11.390 -7.619 -0.036 1.00 0.00 O ATOM 739 ND2 ASN A 31 11.926 -7.075 2.075 1.00 0.00 N ATOM 0 H ASN A 31 12.023 -2.913 0.309 1.00 0.00 H new ATOM 0 HA ASN A 31 13.376 -5.251 -0.338 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.537 -4.715 1.439 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.392 -5.110 0.172 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.053 -8.051 2.342 1.00 0.00 H new ATOM 0 HD22 ASN A 31 12.069 -6.335 2.763 1.00 0.00 H new ATOM 746 N SER A 32 10.815 -4.665 -2.357 1.00 0.00 N ATOM 747 CA SER A 32 10.270 -4.979 -3.672 1.00 0.00 C ATOM 748 C SER A 32 11.254 -4.585 -4.768 1.00 0.00 C ATOM 749 O SER A 32 11.347 -5.248 -5.801 1.00 0.00 O ATOM 750 CB SER A 32 8.935 -4.259 -3.879 1.00 0.00 C ATOM 751 OG SER A 32 7.852 -5.171 -3.837 1.00 0.00 O ATOM 0 H SER A 32 10.263 -3.996 -1.820 1.00 0.00 H new ATOM 0 HA SER A 32 10.102 -6.055 -3.727 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.805 -3.499 -3.108 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.942 -3.742 -4.839 1.00 0.00 H new ATOM 0 HG SER A 32 7.011 -4.686 -3.970 1.00 0.00 H new ATOM 757 N PHE A 33 11.988 -3.502 -4.533 1.00 0.00 N ATOM 758 CA PHE A 33 12.967 -3.017 -5.497 1.00 0.00 C ATOM 759 C PHE A 33 14.091 -4.031 -5.685 1.00 0.00 C ATOM 760 O PHE A 33 14.562 -4.253 -6.803 1.00 0.00 O ATOM 761 CB PHE A 33 13.542 -1.676 -5.038 1.00 0.00 C ATOM 762 CG PHE A 33 12.847 -0.487 -5.639 1.00 0.00 C ATOM 763 CD1 PHE A 33 12.988 -0.196 -6.986 1.00 0.00 C ATOM 764 CD2 PHE A 33 12.054 0.336 -4.858 1.00 0.00 C ATOM 765 CE1 PHE A 33 12.351 0.895 -7.544 1.00 0.00 C ATOM 766 CE2 PHE A 33 11.413 1.430 -5.410 1.00 0.00 C ATOM 767 CZ PHE A 33 11.562 1.710 -6.754 1.00 0.00 C ATOM 0 H PHE A 33 11.923 -2.944 -3.682 1.00 0.00 H new ATOM 0 HA PHE A 33 12.464 -2.879 -6.454 1.00 0.00 H new ATOM 0 HB2 PHE A 33 13.476 -1.614 -3.952 1.00 0.00 H new ATOM 0 HB3 PHE A 33 14.600 -1.636 -5.296 1.00 0.00 H new ATOM 0 HD1 PHE A 33 13.603 -0.830 -7.607 1.00 0.00 H new ATOM 0 HD2 PHE A 33 11.935 0.121 -3.806 1.00 0.00 H new ATOM 0 HE1 PHE A 33 12.469 1.111 -8.596 1.00 0.00 H new ATOM 0 HE2 PHE A 33 10.797 2.065 -4.791 1.00 0.00 H new ATOM 0 HZ PHE A 33 11.063 2.564 -7.187 1.00 0.00 H new ATOM 777 N VAL A 34 14.518 -4.646 -4.586 1.00 0.00 N ATOM 778 CA VAL A 34 15.588 -5.635 -4.631 1.00 0.00 C ATOM 779 C VAL A 34 15.266 -6.743 -5.628 1.00 0.00 C ATOM 780 O VAL A 34 15.859 -6.807 -6.697 1.00 0.00 O ATOM 781 CB VAL A 34 15.845 -6.253 -3.240 1.00 0.00 C ATOM 782 CG1 VAL A 34 16.997 -7.248 -3.294 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.123 -5.161 -2.216 1.00 0.00 C ATOM 0 H VAL A 34 14.139 -4.476 -3.654 1.00 0.00 H new ATOM 0 HA VAL A 34 16.490 -5.115 -4.953 1.00 0.00 H new ATOM 0 HB VAL A 34 14.948 -6.792 -2.934 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.160 -7.670 -2.302 1.00 0.00 H new ATOM 0 HG12 VAL A 34 16.755 -8.048 -3.994 1.00 0.00 H new ATOM 0 HG13 VAL A 34 17.902 -6.739 -3.624 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.302 -5.614 -1.241 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.003 -4.593 -2.519 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.264 -4.493 -2.154 1.00 0.00 H new ATOM 793 N SER A 35 14.339 -7.623 -5.268 1.00 0.00 N ATOM 794 CA SER A 35 13.968 -8.734 -6.122 1.00 0.00 C ATOM 795 C SER A 35 13.707 -8.306 -7.544 1.00 0.00 C ATOM 796 O SER A 35 14.356 -8.804 -8.462 1.00 0.00 O ATOM 797 CB SER A 35 12.732 -9.443 -5.558 1.00 0.00 C ATOM 798 OG SER A 35 12.464 -10.649 -6.248 1.00 0.00 O ATOM 0 H SER A 35 13.831 -7.584 -4.385 1.00 0.00 H new ATOM 0 HA SER A 35 14.814 -9.421 -6.138 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.884 -9.655 -4.500 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.868 -8.782 -5.630 1.00 0.00 H new ATOM 0 HG SER A 35 11.671 -11.077 -5.863 1.00 0.00 H new ATOM 804 N GLY A 36 12.787 -7.381 -7.739 1.00 0.00 N ATOM 805 CA GLY A 36 12.520 -6.921 -9.089 1.00 0.00 C ATOM 806 C GLY A 36 13.800 -6.932 -9.899 1.00 0.00 C ATOM 807 O GLY A 36 13.841 -7.414 -11.032 1.00 0.00 O ATOM 0 H GLY A 36 12.227 -6.944 -7.006 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.775 -7.562 -9.561 1.00 0.00 H new ATOM 0 HA3 GLY A 36 12.104 -5.914 -9.064 1.00 0.00 H new ATOM 811 N VAL A 37 14.858 -6.427 -9.271 1.00 0.00 N ATOM 812 CA VAL A 37 16.174 -6.390 -9.858 1.00 0.00 C ATOM 813 C VAL A 37 16.999 -7.637 -9.511 1.00 0.00 C ATOM 814 O VAL A 37 17.316 -8.454 -10.376 1.00 0.00 O ATOM 815 CB VAL A 37 16.946 -5.135 -9.401 1.00 0.00 C ATOM 816 CG1 VAL A 37 18.301 -5.054 -10.086 1.00 0.00 C ATOM 817 CG2 VAL A 37 16.128 -3.881 -9.673 1.00 0.00 C ATOM 0 H VAL A 37 14.815 -6.031 -8.332 1.00 0.00 H new ATOM 0 HA VAL A 37 16.029 -6.361 -10.938 1.00 0.00 H new ATOM 0 HB VAL A 37 17.116 -5.209 -8.327 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.827 -4.161 -9.748 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.888 -5.937 -9.836 1.00 0.00 H new ATOM 0 HG13 VAL A 37 18.160 -5.005 -11.166 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.686 -3.004 -9.345 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.925 -3.803 -10.741 1.00 0.00 H new ATOM 0 HG23 VAL A 37 15.186 -3.936 -9.128 1.00 0.00 H new ATOM 827 N ALA A 38 17.382 -7.730 -8.233 1.00 0.00 N ATOM 828 CA ALA A 38 18.214 -8.811 -7.727 1.00 0.00 C ATOM 829 C ALA A 38 17.458 -10.081 -7.367 1.00 0.00 C ATOM 830 O ALA A 38 17.549 -11.105 -8.046 1.00 0.00 O ATOM 831 CB ALA A 38 18.993 -8.330 -6.508 1.00 0.00 C ATOM 0 H ALA A 38 17.118 -7.049 -7.521 1.00 0.00 H new ATOM 0 HA ALA A 38 18.879 -9.078 -8.548 1.00 0.00 H new ATOM 0 HB1 ALA A 38 19.615 -9.141 -6.131 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.625 -7.488 -6.789 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.296 -8.016 -5.731 1.00 0.00 H new ATOM 837 N SER A 39 16.771 -10.001 -6.237 1.00 0.00 N ATOM 838 CA SER A 39 16.038 -11.117 -5.662 1.00 0.00 C ATOM 839 C SER A 39 14.896 -11.634 -6.544 1.00 0.00 C ATOM 840 O SER A 39 14.155 -12.530 -6.139 1.00 0.00 O ATOM 841 CB SER A 39 15.531 -10.695 -4.289 1.00 0.00 C ATOM 842 OG SER A 39 15.759 -11.709 -3.325 1.00 0.00 O ATOM 0 H SER A 39 16.707 -9.145 -5.686 1.00 0.00 H new ATOM 0 HA SER A 39 16.723 -11.961 -5.579 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.031 -9.777 -3.980 1.00 0.00 H new ATOM 0 HB3 SER A 39 14.465 -10.475 -4.344 1.00 0.00 H new ATOM 0 HG SER A 39 15.426 -11.412 -2.453 1.00 0.00 H new