USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=5 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 :FLIP amide:sc= 0 F(o=-0.58,f=0) 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= -0.0213 K(o=-0.021,f=-0.74) USER MOD Single : A 32 SER OG : rot 180:sc= 0.0189 USER MOD Single : A 35 SER OG : rot 180:sc= -0.739! USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= 0 X(o=0,f=0.24) USER MOD Single : A -14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER OG : rot 150:sc= -0.853 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 -17.738 48.451 42.724 1.00 0.00 N ATOM 35 CA SER A -16 -18.408 47.376 43.447 1.00 0.00 C ATOM 36 C SER A -16 -17.394 46.417 44.060 1.00 0.00 C ATOM 37 O SER A -16 -16.609 45.787 43.349 1.00 0.00 O ATOM 38 CB SER A -16 -19.350 46.614 42.512 1.00 0.00 C ATOM 39 OG SER A -16 -20.578 46.319 43.154 1.00 0.00 O ATOM 0 H1 SER A -16 -18.449 49.091 42.316 1.00 0.00 H new ATOM 0 H2 SER A -16 -17.129 48.983 43.378 1.00 0.00 H new ATOM 0 H3 SER A -16 -17.157 48.047 41.962 1.00 0.00 H new ATOM 0 HA SER A -16 -18.990 47.822 44.253 1.00 0.00 H new ATOM 0 HB2 SER A -16 -19.537 47.207 41.617 1.00 0.00 H new ATOM 0 HB3 SER A -16 -18.875 45.689 42.187 1.00 0.00 H new ATOM 0 HG SER A -16 -21.297 46.290 42.488 1.00 0.00 H new ATOM 45 N VAL A -15 -17.421 46.298 45.384 1.00 0.00 N ATOM 46 CA VAL A -15 -16.502 45.411 46.084 1.00 0.00 C ATOM 47 C VAL A -15 -17.155 44.065 46.347 1.00 0.00 C ATOM 48 O VAL A -15 -16.473 43.047 46.478 1.00 0.00 O ATOM 49 CB VAL A -15 -16.038 46.017 47.423 1.00 0.00 C ATOM 50 CG1 VAL A -15 -14.928 45.176 48.033 1.00 0.00 C ATOM 51 CG2 VAL A -15 -15.582 47.455 47.229 1.00 0.00 C ATOM 0 H VAL A -15 -18.067 46.803 45.990 1.00 0.00 H new ATOM 0 HA VAL A -15 -15.632 45.278 45.441 1.00 0.00 H new ATOM 0 HB VAL A -15 -16.882 46.018 48.112 1.00 0.00 H new ATOM 0 HG11 VAL A -15 -14.613 45.619 48.978 1.00 0.00 H new ATOM 0 HG12 VAL A -15 -15.294 44.165 48.211 1.00 0.00 H new ATOM 0 HG13 VAL A -15 -14.080 45.140 47.349 1.00 0.00 H new ATOM 0 HG21 VAL A -15 -15.258 47.866 48.185 1.00 0.00 H new ATOM 0 HG22 VAL A -15 -14.752 47.481 46.523 1.00 0.00 H new ATOM 0 HG23 VAL A -15 -16.409 48.049 46.840 1.00 0.00 H new ATOM 61 N LYS A -14 -18.479 44.057 46.386 1.00 0.00 N ATOM 62 CA LYS A -14 -19.224 42.826 46.590 1.00 0.00 C ATOM 63 C LYS A -14 -19.338 42.088 45.265 1.00 0.00 C ATOM 64 O LYS A -14 -19.344 40.858 45.220 1.00 0.00 O ATOM 65 CB LYS A -14 -20.614 43.121 47.157 1.00 0.00 C ATOM 66 CG LYS A -14 -21.433 41.873 47.439 1.00 0.00 C ATOM 67 CD LYS A -14 -22.361 42.071 48.626 1.00 0.00 C ATOM 68 CE LYS A -14 -21.618 41.929 49.944 1.00 0.00 C ATOM 69 NZ LYS A -14 -22.469 41.313 50.999 1.00 0.00 N ATOM 0 H LYS A -14 -19.059 44.889 46.279 1.00 0.00 H new ATOM 0 HA LYS A -14 -18.695 42.202 47.311 1.00 0.00 H new ATOM 0 HB2 LYS A -14 -20.507 43.692 48.080 1.00 0.00 H new ATOM 0 HB3 LYS A -14 -21.158 43.751 46.453 1.00 0.00 H new ATOM 0 HG2 LYS A -14 -22.019 41.614 46.557 1.00 0.00 H new ATOM 0 HG3 LYS A -14 -20.765 41.035 47.635 1.00 0.00 H new ATOM 0 HD2 LYS A -14 -22.819 43.058 48.570 1.00 0.00 H new ATOM 0 HD3 LYS A -14 -23.170 41.341 48.583 1.00 0.00 H new ATOM 0 HE2 LYS A -14 -20.727 41.319 49.794 1.00 0.00 H new ATOM 0 HE3 LYS A -14 -21.280 42.910 50.277 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 -21.925 41.234 51.882 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 -23.307 41.908 51.161 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 -22.771 40.366 50.693 1.00 0.00 H new ATOM 83 N GLU A -13 -19.404 42.858 44.181 1.00 0.00 N ATOM 84 CA GLU A -13 -19.492 42.295 42.848 1.00 0.00 C ATOM 85 C GLU A -13 -18.129 41.787 42.410 1.00 0.00 C ATOM 86 O GLU A -13 -18.010 40.719 41.811 1.00 0.00 O ATOM 87 CB GLU A -13 -20.016 43.337 41.856 1.00 0.00 C ATOM 88 CG GLU A -13 -21.209 42.858 41.044 1.00 0.00 C ATOM 89 CD GLU A -13 -22.186 43.974 40.729 1.00 0.00 C ATOM 90 OE1 GLU A -13 -21.729 45.105 40.462 1.00 0.00 O ATOM 91 OE2 GLU A -13 -23.408 43.715 40.748 1.00 0.00 O ATOM 0 H GLU A -13 -19.398 43.878 44.207 1.00 0.00 H new ATOM 0 HA GLU A -13 -20.192 41.460 42.867 1.00 0.00 H new ATOM 0 HB2 GLU A -13 -20.297 44.238 42.402 1.00 0.00 H new ATOM 0 HB3 GLU A -13 -19.212 43.615 41.175 1.00 0.00 H new ATOM 0 HG2 GLU A -13 -20.856 42.416 40.112 1.00 0.00 H new ATOM 0 HG3 GLU A -13 -21.726 42.072 41.594 1.00 0.00 H new ATOM 98 N LEU A -12 -17.100 42.561 42.729 1.00 0.00 N ATOM 99 CA LEU A -12 -15.734 42.191 42.385 1.00 0.00 C ATOM 100 C LEU A -12 -15.269 41.006 43.225 1.00 0.00 C ATOM 101 O LEU A -12 -14.384 40.254 42.818 1.00 0.00 O ATOM 102 CB LEU A -12 -14.788 43.379 42.583 1.00 0.00 C ATOM 103 CG LEU A -12 -14.421 44.133 41.304 1.00 0.00 C ATOM 104 CD1 LEU A -12 -14.251 45.618 41.590 1.00 0.00 C ATOM 105 CD2 LEU A -12 -13.152 43.559 40.694 1.00 0.00 C ATOM 0 H LEU A -12 -17.185 43.448 43.225 1.00 0.00 H new ATOM 0 HA LEU A -12 -15.716 41.901 41.334 1.00 0.00 H new ATOM 0 HB2 LEU A -12 -15.249 44.079 43.280 1.00 0.00 H new ATOM 0 HB3 LEU A -12 -13.871 43.020 43.051 1.00 0.00 H new ATOM 0 HG LEU A -12 -15.233 44.012 40.587 1.00 0.00 H new ATOM 0 HD11 LEU A -12 -13.990 46.138 40.669 1.00 0.00 H new ATOM 0 HD12 LEU A -12 -15.184 46.022 41.983 1.00 0.00 H new ATOM 0 HD13 LEU A -12 -13.457 45.759 42.323 1.00 0.00 H new ATOM 0 HD21 LEU A -12 -12.905 44.107 39.785 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -12.332 43.650 41.407 1.00 0.00 H new ATOM 0 HD23 LEU A -12 -13.308 42.507 40.453 1.00 0.00 H new ATOM 117 N ASN A -11 -15.873 40.844 44.398 1.00 0.00 N ATOM 118 CA ASN A -11 -15.521 39.749 45.290 1.00 0.00 C ATOM 119 C ASN A -11 -15.937 38.411 44.694 1.00 0.00 C ATOM 120 O ASN A -11 -15.267 37.395 44.883 1.00 0.00 O ATOM 121 CB ASN A -11 -16.178 39.945 46.660 1.00 0.00 C ATOM 122 CG ASN A -11 -15.159 40.072 47.776 1.00 0.00 C ATOM 123 OD1 ASN A -11 -14.954 41.156 48.323 1.00 0.00 O ATOM 124 ND2 ASN A -11 -14.515 38.964 48.119 1.00 0.00 N ATOM 0 H ASN A -11 -16.608 41.457 44.751 1.00 0.00 H new ATOM 0 HA ASN A -11 -14.438 39.747 45.416 1.00 0.00 H new ATOM 0 HB2 ASN A -11 -16.801 40.839 46.637 1.00 0.00 H new ATOM 0 HB3 ASN A -11 -16.837 39.102 46.868 1.00 0.00 H new ATOM 0 HD21 ASN A -11 -13.818 38.989 48.863 1.00 0.00 H new ATOM 0 HD22 ASN A -11 -14.717 38.087 47.638 1.00 0.00 H new ATOM 131 N VAL A -10 -17.046 38.425 43.971 1.00 0.00 N ATOM 132 CA VAL A -10 -17.565 37.220 43.336 1.00 0.00 C ATOM 133 C VAL A -10 -16.736 36.842 42.113 1.00 0.00 C ATOM 134 O VAL A -10 -16.628 35.667 41.762 1.00 0.00 O ATOM 135 CB VAL A -10 -19.035 37.397 42.911 1.00 0.00 C ATOM 136 CG1 VAL A -10 -19.609 36.080 42.410 1.00 0.00 C ATOM 137 CG2 VAL A -10 -19.862 37.942 44.064 1.00 0.00 C ATOM 0 H VAL A -10 -17.607 39.261 43.808 1.00 0.00 H new ATOM 0 HA VAL A -10 -17.502 36.421 44.075 1.00 0.00 H new ATOM 0 HB VAL A -10 -19.073 38.118 42.094 1.00 0.00 H new ATOM 0 HG11 VAL A -10 -20.648 36.225 42.114 1.00 0.00 H new ATOM 0 HG12 VAL A -10 -19.032 35.735 41.552 1.00 0.00 H new ATOM 0 HG13 VAL A -10 -19.558 35.335 43.204 1.00 0.00 H new ATOM 0 HG21 VAL A -10 -20.898 38.060 43.745 1.00 0.00 H new ATOM 0 HG22 VAL A -10 -19.818 37.248 44.903 1.00 0.00 H new ATOM 0 HG23 VAL A -10 -19.464 38.909 44.372 1.00 0.00 H new ATOM 147 N LYS A -9 -16.153 37.847 41.464 1.00 0.00 N ATOM 148 CA LYS A -9 -15.336 37.622 40.277 1.00 0.00 C ATOM 149 C LYS A -9 -14.198 36.647 40.568 1.00 0.00 C ATOM 150 O LYS A -9 -13.734 35.937 39.677 1.00 0.00 O ATOM 151 CB LYS A -9 -14.767 38.946 39.764 1.00 0.00 C ATOM 152 CG LYS A -9 -15.722 39.711 38.865 1.00 0.00 C ATOM 153 CD LYS A -9 -15.871 39.038 37.510 1.00 0.00 C ATOM 154 CE LYS A -9 -17.005 39.652 36.705 1.00 0.00 C ATOM 155 NZ LYS A -9 -16.868 39.373 35.248 1.00 0.00 N ATOM 0 H LYS A -9 -16.232 38.825 41.741 1.00 0.00 H new ATOM 0 HA LYS A -9 -15.975 37.185 39.510 1.00 0.00 H new ATOM 0 HB2 LYS A -9 -14.503 39.573 40.616 1.00 0.00 H new ATOM 0 HB3 LYS A -9 -13.846 38.748 39.216 1.00 0.00 H new ATOM 0 HG2 LYS A -9 -16.697 39.783 39.346 1.00 0.00 H new ATOM 0 HG3 LYS A -9 -15.358 40.729 38.729 1.00 0.00 H new ATOM 0 HD2 LYS A -9 -14.938 39.128 36.953 1.00 0.00 H new ATOM 0 HD3 LYS A -9 -16.058 37.973 37.650 1.00 0.00 H new ATOM 0 HE2 LYS A -9 -17.957 39.259 37.062 1.00 0.00 H new ATOM 0 HE3 LYS A -9 -17.024 40.730 36.868 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 -17.661 39.809 34.735 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 -15.971 39.770 34.901 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 -16.876 38.345 35.089 1.00 0.00 H new ATOM 169 N GLU A -8 -13.754 36.616 41.821 1.00 0.00 N ATOM 170 CA GLU A -8 -12.671 35.726 42.225 1.00 0.00 C ATOM 171 C GLU A -8 -13.024 34.274 41.935 1.00 0.00 C ATOM 172 O GLU A -8 -12.492 33.663 41.008 1.00 0.00 O ATOM 173 CB GLU A -8 -12.358 35.906 43.713 1.00 0.00 C ATOM 174 CG GLU A -8 -10.881 36.128 43.999 1.00 0.00 C ATOM 175 CD GLU A -8 -10.635 37.297 44.933 1.00 0.00 C ATOM 176 OE1 GLU A -8 -11.216 37.307 46.039 1.00 0.00 O ATOM 177 OE2 GLU A -8 -9.862 38.204 44.558 1.00 0.00 O ATOM 0 H GLU A -8 -14.127 37.196 42.573 1.00 0.00 H new ATOM 0 HA GLU A -8 -11.786 35.986 41.645 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -12.926 36.754 44.096 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -12.697 35.024 44.257 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -10.460 35.223 44.437 1.00 0.00 H new ATOM 0 HG3 GLU A -8 -10.355 36.302 43.060 1.00 0.00 H new ATOM 184 N MET A -7 -13.926 33.735 42.737 1.00 0.00 N ATOM 185 CA MET A -7 -14.368 32.352 42.586 1.00 0.00 C ATOM 186 C MET A -7 -14.870 32.089 41.169 1.00 0.00 C ATOM 187 O MET A -7 -14.734 30.981 40.646 1.00 0.00 O ATOM 188 CB MET A -7 -15.474 32.037 43.596 1.00 0.00 C ATOM 189 CG MET A -7 -16.645 33.004 43.537 1.00 0.00 C ATOM 190 SD MET A -7 -17.874 32.533 42.305 1.00 0.00 S ATOM 191 CE MET A -7 -19.236 32.038 43.358 1.00 0.00 C ATOM 0 H MET A -7 -14.372 34.235 43.506 1.00 0.00 H new ATOM 0 HA MET A -7 -13.513 31.702 42.775 1.00 0.00 H new ATOM 0 HB2 MET A -7 -15.839 31.026 43.418 1.00 0.00 H new ATOM 0 HB3 MET A -7 -15.052 32.051 44.601 1.00 0.00 H new ATOM 0 HG2 MET A -7 -17.119 33.054 44.517 1.00 0.00 H new ATOM 0 HG3 MET A -7 -16.274 34.004 43.311 1.00 0.00 H new ATOM 0 HE1 MET A -7 -20.076 31.719 42.741 1.00 0.00 H new ATOM 0 HE2 MET A -7 -18.921 31.213 43.997 1.00 0.00 H new ATOM 0 HE3 MET A -7 -19.541 32.881 43.978 1.00 0.00 H new ATOM 201 N LYS A -6 -15.451 33.116 40.553 1.00 0.00 N ATOM 202 CA LYS A -6 -15.975 33.000 39.196 1.00 0.00 C ATOM 203 C LYS A -6 -14.905 32.478 38.243 1.00 0.00 C ATOM 204 O LYS A -6 -15.048 31.399 37.667 1.00 0.00 O ATOM 205 CB LYS A -6 -16.493 34.354 38.707 1.00 0.00 C ATOM 206 CG LYS A -6 -17.713 34.251 37.807 1.00 0.00 C ATOM 207 CD LYS A -6 -19.000 34.198 38.615 1.00 0.00 C ATOM 208 CE LYS A -6 -20.226 34.298 37.722 1.00 0.00 C ATOM 209 NZ LYS A -6 -20.880 32.975 37.526 1.00 0.00 N ATOM 0 H LYS A -6 -15.570 34.038 40.973 1.00 0.00 H new ATOM 0 HA LYS A -6 -16.801 32.289 39.213 1.00 0.00 H new ATOM 0 HB2 LYS A -6 -16.740 34.972 39.570 1.00 0.00 H new ATOM 0 HB3 LYS A -6 -15.696 34.865 38.167 1.00 0.00 H new ATOM 0 HG2 LYS A -6 -17.741 35.106 37.132 1.00 0.00 H new ATOM 0 HG3 LYS A -6 -17.635 33.358 37.187 1.00 0.00 H new ATOM 0 HD2 LYS A -6 -19.037 33.267 39.181 1.00 0.00 H new ATOM 0 HD3 LYS A -6 -19.009 35.012 39.339 1.00 0.00 H new ATOM 0 HE2 LYS A -6 -20.940 34.994 38.162 1.00 0.00 H new ATOM 0 HE3 LYS A -6 -19.937 34.707 36.754 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 -21.712 33.086 36.911 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 -20.207 32.318 37.082 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 -21.179 32.596 38.447 1.00 0.00 H new ATOM 223 N GLN A -5 -13.831 33.246 38.084 1.00 0.00 N ATOM 224 CA GLN A -5 -12.741 32.852 37.206 1.00 0.00 C ATOM 225 C GLN A -5 -11.744 31.944 37.922 1.00 0.00 C ATOM 226 O GLN A -5 -10.615 31.762 37.467 1.00 0.00 O ATOM 227 CB GLN A -5 -12.012 34.090 36.715 1.00 0.00 C ATOM 228 CG GLN A -5 -12.690 34.777 35.541 1.00 0.00 C ATOM 229 CD GLN A -5 -13.354 36.083 35.932 1.00 0.00 C ATOM 230 OE1 GLN A -5 -14.679 36.067 36.028 1.00 0.00 O flip ATOM 231 NE2 GLN A -5 -12.686 37.094 36.145 1.00 0.00 N flip ATOM 0 H GLN A -5 -13.695 34.142 38.552 1.00 0.00 H new ATOM 0 HA GLN A -5 -13.170 32.302 36.368 1.00 0.00 H new ATOM 0 HB2 GLN A -5 -11.925 34.799 37.538 1.00 0.00 H new ATOM 0 HB3 GLN A -5 -10.999 33.812 36.425 1.00 0.00 H new ATOM 0 HG2 GLN A -5 -11.952 34.968 34.762 1.00 0.00 H new ATOM 0 HG3 GLN A -5 -13.437 34.107 35.115 1.00 0.00 H new ATOM 0 HE21 GLN A -5 -11.670 37.061 36.060 1.00 0.00 H new ATOM 0 HE22 GLN A -5 -13.148 37.965 36.407 1.00 0.00 H new ATOM 240 N LEU A -4 -12.175 31.371 39.033 1.00 0.00 N ATOM 241 CA LEU A -4 -11.333 30.471 39.812 1.00 0.00 C ATOM 242 C LEU A -4 -11.495 29.040 39.331 1.00 0.00 C ATOM 243 O LEU A -4 -10.537 28.399 38.897 1.00 0.00 O ATOM 244 CB LEU A -4 -11.677 30.566 41.298 1.00 0.00 C ATOM 245 CG LEU A -4 -10.522 30.259 42.252 1.00 0.00 C ATOM 246 CD1 LEU A -4 -9.580 31.449 42.349 1.00 0.00 C ATOM 247 CD2 LEU A -4 -11.053 29.883 43.627 1.00 0.00 C ATOM 0 H LEU A -4 -13.108 31.513 39.420 1.00 0.00 H new ATOM 0 HA LEU A -4 -10.294 30.771 39.673 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -12.043 31.571 41.507 1.00 0.00 H new ATOM 0 HB3 LEU A -4 -12.496 29.878 41.510 1.00 0.00 H new ATOM 0 HG LEU A -4 -9.963 29.411 41.856 1.00 0.00 H new ATOM 0 HD11 LEU A -4 -8.764 31.213 43.032 1.00 0.00 H new ATOM 0 HD12 LEU A -4 -9.174 31.673 41.363 1.00 0.00 H new ATOM 0 HD13 LEU A -4 -10.126 32.316 42.722 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -10.218 29.668 44.293 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -11.635 30.711 44.031 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -11.687 29.000 43.543 1.00 0.00 H new ATOM 706 N GLY A 29 8.778 -0.547 0.701 1.00 0.00 N ATOM 707 CA GLY A 29 8.816 -0.227 -0.714 1.00 0.00 C ATOM 708 C GLY A 29 10.084 -0.714 -1.389 1.00 0.00 C ATOM 709 O GLY A 29 10.027 -1.435 -2.385 1.00 0.00 O ATOM 0 HA2 GLY A 29 7.952 -0.673 -1.207 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.733 0.852 -0.841 1.00 0.00 H new ATOM 713 N ILE A 30 11.230 -0.318 -0.846 1.00 0.00 N ATOM 714 CA ILE A 30 12.516 -0.717 -1.403 1.00 0.00 C ATOM 715 C ILE A 30 12.652 -2.238 -1.446 1.00 0.00 C ATOM 716 O ILE A 30 13.395 -2.780 -2.264 1.00 0.00 O ATOM 717 CB ILE A 30 13.688 -0.126 -0.593 1.00 0.00 C ATOM 718 CG1 ILE A 30 13.578 1.399 -0.538 1.00 0.00 C ATOM 719 CG2 ILE A 30 15.021 -0.541 -1.198 1.00 0.00 C ATOM 720 CD1 ILE A 30 14.432 2.029 0.540 1.00 0.00 C ATOM 0 H ILE A 30 11.294 0.279 -0.021 1.00 0.00 H new ATOM 0 HA ILE A 30 12.555 -0.326 -2.420 1.00 0.00 H new ATOM 0 HB ILE A 30 13.637 -0.517 0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 30 13.866 1.811 -1.505 1.00 0.00 H new ATOM 0 HG13 ILE A 30 12.536 1.674 -0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.835 -0.114 -0.612 1.00 0.00 H new ATOM 0 HG22 ILE A 30 15.101 -1.628 -1.192 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.083 -0.179 -2.224 1.00 0.00 H new ATOM 0 HD11 ILE A 30 14.304 3.111 0.520 1.00 0.00 H new ATOM 0 HD12 ILE A 30 14.129 1.646 1.514 1.00 0.00 H new ATOM 0 HD13 ILE A 30 15.479 1.785 0.364 1.00 0.00 H new ATOM 732 N ASN A 31 11.930 -2.923 -0.563 1.00 0.00 N ATOM 733 CA ASN A 31 11.974 -4.381 -0.506 1.00 0.00 C ATOM 734 C ASN A 31 11.709 -4.993 -1.879 1.00 0.00 C ATOM 735 O ASN A 31 12.593 -5.609 -2.474 1.00 0.00 O ATOM 736 CB ASN A 31 10.946 -4.905 0.501 1.00 0.00 C ATOM 737 CG ASN A 31 11.185 -6.356 0.867 1.00 0.00 C ATOM 738 OD1 ASN A 31 11.032 -7.252 0.036 1.00 0.00 O ATOM 739 ND2 ASN A 31 11.560 -6.597 2.118 1.00 0.00 N ATOM 0 H ASN A 31 11.309 -2.493 0.122 1.00 0.00 H new ATOM 0 HA ASN A 31 12.974 -4.673 -0.185 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.981 -4.295 1.403 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.945 -4.798 0.083 1.00 0.00 H new ATOM 0 HD21 ASN A 31 11.733 -7.555 2.423 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.675 -5.824 2.774 1.00 0.00 H new ATOM 746 N SER A 32 10.491 -4.814 -2.376 1.00 0.00 N ATOM 747 CA SER A 32 10.114 -5.347 -3.680 1.00 0.00 C ATOM 748 C SER A 32 10.997 -4.763 -4.777 1.00 0.00 C ATOM 749 O SER A 32 11.288 -5.424 -5.773 1.00 0.00 O ATOM 750 CB SER A 32 8.644 -5.045 -3.975 1.00 0.00 C ATOM 751 OG SER A 32 8.287 -3.750 -3.522 1.00 0.00 O ATOM 0 H SER A 32 9.748 -4.305 -1.897 1.00 0.00 H new ATOM 0 HA SER A 32 10.255 -6.428 -3.659 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.462 -5.121 -5.047 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.012 -5.790 -3.491 1.00 0.00 H new ATOM 0 HG SER A 32 7.343 -3.581 -3.724 1.00 0.00 H new ATOM 757 N PHE A 33 11.418 -3.517 -4.585 1.00 0.00 N ATOM 758 CA PHE A 33 12.268 -2.839 -5.555 1.00 0.00 C ATOM 759 C PHE A 33 13.625 -3.527 -5.667 1.00 0.00 C ATOM 760 O PHE A 33 14.117 -3.776 -6.767 1.00 0.00 O ATOM 761 CB PHE A 33 12.455 -1.371 -5.161 1.00 0.00 C ATOM 762 CG PHE A 33 11.562 -0.430 -5.917 1.00 0.00 C ATOM 763 CD1 PHE A 33 11.780 -0.180 -7.262 1.00 0.00 C ATOM 764 CD2 PHE A 33 10.506 0.203 -5.284 1.00 0.00 C ATOM 765 CE1 PHE A 33 10.961 0.686 -7.962 1.00 0.00 C ATOM 766 CE2 PHE A 33 9.682 1.070 -5.978 1.00 0.00 C ATOM 767 CZ PHE A 33 9.911 1.311 -7.319 1.00 0.00 C ATOM 0 H PHE A 33 11.184 -2.957 -3.766 1.00 0.00 H new ATOM 0 HA PHE A 33 11.778 -2.887 -6.527 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.264 -1.262 -4.093 1.00 0.00 H new ATOM 0 HB3 PHE A 33 13.494 -1.087 -5.329 1.00 0.00 H new ATOM 0 HD1 PHE A 33 12.599 -0.667 -7.770 1.00 0.00 H new ATOM 0 HD2 PHE A 33 10.324 0.018 -4.236 1.00 0.00 H new ATOM 0 HE1 PHE A 33 11.142 0.873 -9.010 1.00 0.00 H new ATOM 0 HE2 PHE A 33 8.861 1.558 -5.473 1.00 0.00 H new ATOM 0 HZ PHE A 33 9.269 1.988 -7.864 1.00 0.00 H new ATOM 777 N VAL A 34 14.226 -3.830 -4.520 1.00 0.00 N ATOM 778 CA VAL A 34 15.527 -4.487 -4.491 1.00 0.00 C ATOM 779 C VAL A 34 15.487 -5.821 -5.230 1.00 0.00 C ATOM 780 O VAL A 34 16.007 -5.932 -6.333 1.00 0.00 O ATOM 781 CB VAL A 34 16.013 -4.716 -3.044 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.376 -5.396 -3.031 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.063 -3.398 -2.284 1.00 0.00 C ATOM 0 H VAL A 34 13.833 -3.631 -3.600 1.00 0.00 H new ATOM 0 HA VAL A 34 16.229 -3.822 -4.994 1.00 0.00 H new ATOM 0 HB VAL A 34 15.302 -5.375 -2.545 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.698 -5.547 -2.000 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.306 -6.360 -3.534 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.101 -4.768 -3.549 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.408 -3.578 -1.266 1.00 0.00 H new ATOM 0 HG22 VAL A 34 16.750 -2.715 -2.784 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.067 -2.956 -2.257 1.00 0.00 H new ATOM 793 N SER A 35 14.888 -6.835 -4.615 1.00 0.00 N ATOM 794 CA SER A 35 14.822 -8.153 -5.215 1.00 0.00 C ATOM 795 C SER A 35 14.371 -8.104 -6.654 1.00 0.00 C ATOM 796 O SER A 35 14.846 -8.890 -7.474 1.00 0.00 O ATOM 797 CB SER A 35 13.892 -9.059 -4.409 1.00 0.00 C ATOM 798 OG SER A 35 13.877 -8.691 -3.041 1.00 0.00 O ATOM 0 H SER A 35 14.442 -6.764 -3.700 1.00 0.00 H new ATOM 0 HA SER A 35 15.832 -8.562 -5.200 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.882 -9.001 -4.815 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.216 -10.095 -4.506 1.00 0.00 H new ATOM 0 HG SER A 35 13.273 -9.285 -2.549 1.00 0.00 H new ATOM 804 N GLY A 36 13.510 -7.172 -6.993 1.00 0.00 N ATOM 805 CA GLY A 36 13.119 -7.073 -8.378 1.00 0.00 C ATOM 806 C GLY A 36 14.373 -7.009 -9.222 1.00 0.00 C ATOM 807 O GLY A 36 14.544 -7.758 -10.184 1.00 0.00 O ATOM 0 H GLY A 36 13.082 -6.498 -6.358 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.512 -7.932 -8.664 1.00 0.00 H new ATOM 0 HA3 GLY A 36 12.508 -6.184 -8.538 1.00 0.00 H new ATOM 811 N VAL A 37 15.263 -6.115 -8.807 1.00 0.00 N ATOM 812 CA VAL A 37 16.545 -5.918 -9.440 1.00 0.00 C ATOM 813 C VAL A 37 17.664 -6.768 -8.816 1.00 0.00 C ATOM 814 O VAL A 37 18.331 -7.546 -9.498 1.00 0.00 O ATOM 815 CB VAL A 37 16.955 -4.434 -9.370 1.00 0.00 C ATOM 816 CG1 VAL A 37 18.264 -4.196 -10.109 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.850 -3.551 -9.931 1.00 0.00 C ATOM 0 H VAL A 37 15.104 -5.501 -8.008 1.00 0.00 H new ATOM 0 HA VAL A 37 16.422 -6.236 -10.475 1.00 0.00 H new ATOM 0 HB VAL A 37 17.109 -4.171 -8.323 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.531 -3.141 -10.045 1.00 0.00 H new ATOM 0 HG12 VAL A 37 19.052 -4.798 -9.657 1.00 0.00 H new ATOM 0 HG13 VAL A 37 18.147 -4.478 -11.155 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.155 -2.506 -9.874 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.663 -3.819 -10.971 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.939 -3.695 -9.350 1.00 0.00 H new ATOM 827 N ALA A 38 17.904 -6.532 -7.520 1.00 0.00 N ATOM 828 CA ALA A 38 18.980 -7.171 -6.773 1.00 0.00 C ATOM 829 C ALA A 38 18.684 -8.560 -6.230 1.00 0.00 C ATOM 830 O ALA A 38 19.253 -9.561 -6.668 1.00 0.00 O ATOM 831 CB ALA A 38 19.383 -6.274 -5.609 1.00 0.00 C ATOM 0 H ALA A 38 17.348 -5.885 -6.961 1.00 0.00 H new ATOM 0 HA ALA A 38 19.780 -7.307 -7.501 1.00 0.00 H new ATOM 0 HB1 ALA A 38 20.188 -6.747 -5.047 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.725 -5.312 -5.992 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.525 -6.120 -4.955 1.00 0.00 H new ATOM 837 N SER A 39 17.862 -8.574 -5.194 1.00 0.00 N ATOM 838 CA SER A 39 17.539 -9.784 -4.459 1.00 0.00 C ATOM 839 C SER A 39 16.850 -10.859 -5.302 1.00 0.00 C ATOM 840 O SER A 39 16.783 -12.017 -4.891 1.00 0.00 O ATOM 841 CB SER A 39 16.711 -9.399 -3.242 1.00 0.00 C ATOM 842 OG SER A 39 17.306 -9.879 -2.049 1.00 0.00 O ATOM 0 H SER A 39 17.397 -7.739 -4.837 1.00 0.00 H new ATOM 0 HA SER A 39 18.474 -10.249 -4.147 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.613 -8.315 -3.193 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.704 -9.806 -3.339 1.00 0.00 H new ATOM 0 HG SER A 39 16.756 -9.617 -1.281 1.00 0.00 H new