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 : amide:sc= -0.261 X(o=-0.26,f=-0.094) 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= -0.0351 K(o=-0.035,f=-1.6) USER MOD Single : A 32 SER OG : rot 16:sc= 0.303 USER MOD Single : A 35 SER OG : rot 100:sc= -1.53! USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= -1.65 X(o=-1.6,f=-1.5!) USER MOD Single : A -14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER N :NH3+ -133:sc= 0.339 (180deg=0) USER MOD Single : A -16 SER OG : rot 180:sc= 0.117 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 -13.462 -29.634 55.516 1.00 0.00 N ATOM 35 CA SER A -16 -14.226 -28.839 54.562 1.00 0.00 C ATOM 36 C SER A -16 -13.298 -28.114 53.592 1.00 0.00 C ATOM 37 O SER A -16 -13.188 -26.886 53.615 1.00 0.00 O ATOM 38 CB SER A -16 -15.108 -27.829 55.298 1.00 0.00 C ATOM 39 OG SER A -16 -14.565 -27.506 56.567 1.00 0.00 O ATOM 0 H1 SER A -16 -13.876 -30.585 55.586 1.00 0.00 H new ATOM 0 H2 SER A -16 -12.476 -29.709 55.195 1.00 0.00 H new ATOM 0 H3 SER A -16 -13.488 -29.176 56.449 1.00 0.00 H new ATOM 0 HA SER A -16 -14.862 -29.515 53.990 1.00 0.00 H new ATOM 0 HB2 SER A -16 -15.206 -26.923 54.700 1.00 0.00 H new ATOM 0 HB3 SER A -16 -16.110 -28.239 55.422 1.00 0.00 H new ATOM 0 HG SER A -16 -15.146 -26.858 57.016 1.00 0.00 H new ATOM 45 N VAL A -15 -12.642 -28.880 52.729 1.00 0.00 N ATOM 46 CA VAL A -15 -11.727 -28.311 51.750 1.00 0.00 C ATOM 47 C VAL A -15 -12.429 -28.104 50.417 1.00 0.00 C ATOM 48 O VAL A -15 -12.053 -27.235 49.633 1.00 0.00 O ATOM 49 CB VAL A -15 -10.495 -29.210 51.541 1.00 0.00 C ATOM 50 CG1 VAL A -15 -9.496 -28.546 50.605 1.00 0.00 C ATOM 51 CG2 VAL A -15 -9.846 -29.544 52.876 1.00 0.00 C ATOM 0 H VAL A -15 -12.727 -29.896 52.688 1.00 0.00 H new ATOM 0 HA VAL A -15 -11.395 -27.349 52.140 1.00 0.00 H new ATOM 0 HB VAL A -15 -10.824 -30.141 51.078 1.00 0.00 H new ATOM 0 HG11 VAL A -15 -8.633 -29.199 50.471 1.00 0.00 H new ATOM 0 HG12 VAL A -15 -9.967 -28.365 49.639 1.00 0.00 H new ATOM 0 HG13 VAL A -15 -9.171 -27.598 51.033 1.00 0.00 H new ATOM 0 HG21 VAL A -15 -8.977 -30.180 52.709 1.00 0.00 H new ATOM 0 HG22 VAL A -15 -9.533 -28.624 53.369 1.00 0.00 H new ATOM 0 HG23 VAL A -15 -10.563 -30.068 53.508 1.00 0.00 H new ATOM 61 N LYS A -14 -13.472 -28.886 50.183 1.00 0.00 N ATOM 62 CA LYS A -14 -14.251 -28.766 48.961 1.00 0.00 C ATOM 63 C LYS A -14 -15.290 -27.668 49.131 1.00 0.00 C ATOM 64 O LYS A -14 -15.618 -26.952 48.184 1.00 0.00 O ATOM 65 CB LYS A -14 -14.930 -30.094 48.618 1.00 0.00 C ATOM 66 CG LYS A -14 -15.449 -30.160 47.191 1.00 0.00 C ATOM 67 CD LYS A -14 -14.484 -30.904 46.281 1.00 0.00 C ATOM 68 CE LYS A -14 -13.330 -30.015 45.847 1.00 0.00 C ATOM 69 NZ LYS A -14 -12.355 -30.747 44.992 1.00 0.00 N ATOM 0 H LYS A -14 -13.798 -29.610 50.823 1.00 0.00 H new ATOM 0 HA LYS A -14 -13.584 -28.508 48.139 1.00 0.00 H new ATOM 0 HB2 LYS A -14 -14.221 -30.907 48.776 1.00 0.00 H new ATOM 0 HB3 LYS A -14 -15.760 -30.257 49.306 1.00 0.00 H new ATOM 0 HG2 LYS A -14 -16.419 -30.657 47.178 1.00 0.00 H new ATOM 0 HG3 LYS A -14 -15.603 -29.150 46.812 1.00 0.00 H new ATOM 0 HD2 LYS A -14 -14.095 -31.780 46.800 1.00 0.00 H new ATOM 0 HD3 LYS A -14 -15.017 -31.265 45.402 1.00 0.00 H new ATOM 0 HE2 LYS A -14 -13.719 -29.156 45.300 1.00 0.00 H new ATOM 0 HE3 LYS A -14 -12.820 -29.627 46.728 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 -11.584 -30.105 44.718 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 -11.964 -31.552 45.522 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 -12.835 -31.096 44.138 1.00 0.00 H new ATOM 83 N GLU A -13 -15.789 -27.532 50.356 1.00 0.00 N ATOM 84 CA GLU A -13 -16.773 -26.513 50.672 1.00 0.00 C ATOM 85 C GLU A -13 -16.087 -25.167 50.842 1.00 0.00 C ATOM 86 O GLU A -13 -16.618 -24.129 50.451 1.00 0.00 O ATOM 87 CB GLU A -13 -17.543 -26.882 51.941 1.00 0.00 C ATOM 88 CG GLU A -13 -18.881 -27.549 51.669 1.00 0.00 C ATOM 89 CD GLU A -13 -18.857 -29.039 51.945 1.00 0.00 C ATOM 90 OE1 GLU A -13 -18.225 -29.449 52.942 1.00 0.00 O ATOM 91 OE2 GLU A -13 -19.470 -29.799 51.165 1.00 0.00 O ATOM 0 H GLU A -13 -15.524 -28.120 51.146 1.00 0.00 H new ATOM 0 HA GLU A -13 -17.485 -26.447 49.849 1.00 0.00 H new ATOM 0 HB2 GLU A -13 -16.930 -27.550 52.546 1.00 0.00 H new ATOM 0 HB3 GLU A -13 -17.709 -25.980 52.530 1.00 0.00 H new ATOM 0 HG2 GLU A -13 -19.648 -27.081 52.286 1.00 0.00 H new ATOM 0 HG3 GLU A -13 -19.162 -27.380 50.629 1.00 0.00 H new ATOM 98 N LEU A -12 -14.895 -25.202 51.424 1.00 0.00 N ATOM 99 CA LEU A -12 -14.117 -23.991 51.643 1.00 0.00 C ATOM 100 C LEU A -12 -13.483 -23.514 50.340 1.00 0.00 C ATOM 101 O LEU A -12 -13.174 -22.332 50.185 1.00 0.00 O ATOM 102 CB LEU A -12 -13.035 -24.233 52.696 1.00 0.00 C ATOM 103 CG LEU A -12 -12.275 -22.983 53.143 1.00 0.00 C ATOM 104 CD1 LEU A -12 -11.934 -23.065 54.623 1.00 0.00 C ATOM 105 CD2 LEU A -12 -11.013 -22.800 52.313 1.00 0.00 C ATOM 0 H LEU A -12 -14.446 -26.057 51.753 1.00 0.00 H new ATOM 0 HA LEU A -12 -14.792 -23.215 52.005 1.00 0.00 H new ATOM 0 HB2 LEU A -12 -13.497 -24.691 53.571 1.00 0.00 H new ATOM 0 HB3 LEU A -12 -12.319 -24.953 52.300 1.00 0.00 H new ATOM 0 HG LEU A -12 -12.918 -22.117 52.987 1.00 0.00 H new ATOM 0 HD11 LEU A -12 -11.394 -22.167 54.922 1.00 0.00 H new ATOM 0 HD12 LEU A -12 -12.853 -23.146 55.204 1.00 0.00 H new ATOM 0 HD13 LEU A -12 -11.311 -23.941 54.805 1.00 0.00 H new ATOM 0 HD21 LEU A -12 -10.485 -21.906 52.645 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -10.367 -23.669 52.436 1.00 0.00 H new ATOM 0 HD23 LEU A -12 -11.281 -22.694 51.262 1.00 0.00 H new ATOM 117 N ASN A -11 -13.292 -24.440 49.405 1.00 0.00 N ATOM 118 CA ASN A -11 -12.697 -24.114 48.117 1.00 0.00 C ATOM 119 C ASN A -11 -13.669 -23.317 47.252 1.00 0.00 C ATOM 120 O ASN A -11 -13.259 -22.564 46.369 1.00 0.00 O ATOM 121 CB ASN A -11 -12.272 -25.390 47.385 1.00 0.00 C ATOM 122 CG ASN A -11 -10.783 -25.654 47.502 1.00 0.00 C ATOM 123 OD1 ASN A -11 -10.362 -26.746 47.883 1.00 0.00 O ATOM 124 ND2 ASN A -11 -9.977 -24.651 47.171 1.00 0.00 N ATOM 0 H ASN A -11 -13.542 -25.423 49.517 1.00 0.00 H new ATOM 0 HA ASN A -11 -11.815 -23.500 48.301 1.00 0.00 H new ATOM 0 HB2 ASN A -11 -12.822 -26.239 47.791 1.00 0.00 H new ATOM 0 HB3 ASN A -11 -12.542 -25.309 46.332 1.00 0.00 H new ATOM 0 HD21 ASN A -11 -8.966 -24.770 47.228 1.00 0.00 H new ATOM 0 HD22 ASN A -11 -10.370 -23.762 46.860 1.00 0.00 H new ATOM 131 N VAL A -10 -14.959 -23.489 47.516 1.00 0.00 N ATOM 132 CA VAL A -10 -15.993 -22.788 46.765 1.00 0.00 C ATOM 133 C VAL A -10 -16.026 -21.308 47.130 1.00 0.00 C ATOM 134 O VAL A -10 -16.100 -20.444 46.256 1.00 0.00 O ATOM 135 CB VAL A -10 -17.384 -23.398 47.022 1.00 0.00 C ATOM 136 CG1 VAL A -10 -18.416 -22.789 46.086 1.00 0.00 C ATOM 137 CG2 VAL A -10 -17.340 -24.911 46.869 1.00 0.00 C ATOM 0 H VAL A -10 -15.314 -24.108 48.245 1.00 0.00 H new ATOM 0 HA VAL A -10 -15.746 -22.895 45.709 1.00 0.00 H new ATOM 0 HB VAL A -10 -17.678 -23.168 48.046 1.00 0.00 H new ATOM 0 HG11 VAL A -10 -19.392 -23.232 46.283 1.00 0.00 H new ATOM 0 HG12 VAL A -10 -18.467 -21.713 46.251 1.00 0.00 H new ATOM 0 HG13 VAL A -10 -18.130 -22.985 45.052 1.00 0.00 H new ATOM 0 HG21 VAL A -10 -18.331 -25.324 47.054 1.00 0.00 H new ATOM 0 HG22 VAL A -10 -17.024 -25.165 45.857 1.00 0.00 H new ATOM 0 HG23 VAL A -10 -16.633 -25.329 47.586 1.00 0.00 H new ATOM 147 N LYS A -9 -15.970 -21.023 48.426 1.00 0.00 N ATOM 148 CA LYS A -9 -15.993 -19.647 48.907 1.00 0.00 C ATOM 149 C LYS A -9 -14.796 -18.862 48.378 1.00 0.00 C ATOM 150 O LYS A -9 -14.867 -17.645 48.209 1.00 0.00 O ATOM 151 CB LYS A -9 -15.997 -19.620 50.437 1.00 0.00 C ATOM 152 CG LYS A -9 -17.392 -19.630 51.041 1.00 0.00 C ATOM 153 CD LYS A -9 -17.354 -19.961 52.524 1.00 0.00 C ATOM 154 CE LYS A -9 -18.681 -19.649 53.199 1.00 0.00 C ATOM 155 NZ LYS A -9 -18.492 -19.082 54.562 1.00 0.00 N ATOM 0 H LYS A -9 -15.908 -21.726 49.162 1.00 0.00 H new ATOM 0 HA LYS A -9 -16.904 -19.176 48.538 1.00 0.00 H new ATOM 0 HB2 LYS A -9 -15.443 -20.482 50.809 1.00 0.00 H new ATOM 0 HB3 LYS A -9 -15.469 -18.730 50.778 1.00 0.00 H new ATOM 0 HG2 LYS A -9 -17.859 -18.656 50.896 1.00 0.00 H new ATOM 0 HG3 LYS A -9 -18.010 -20.361 50.520 1.00 0.00 H new ATOM 0 HD2 LYS A -9 -17.117 -21.017 52.656 1.00 0.00 H new ATOM 0 HD3 LYS A -9 -16.558 -19.393 53.004 1.00 0.00 H new ATOM 0 HE2 LYS A -9 -19.242 -18.943 52.587 1.00 0.00 H new ATOM 0 HE3 LYS A -9 -19.278 -20.559 53.264 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 -19.420 -18.883 54.987 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 -17.979 -19.766 55.154 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 -17.945 -18.200 54.498 1.00 0.00 H new ATOM 169 N GLU A -8 -13.697 -19.565 48.119 1.00 0.00 N ATOM 170 CA GLU A -8 -12.487 -18.930 47.610 1.00 0.00 C ATOM 171 C GLU A -8 -12.750 -18.247 46.276 1.00 0.00 C ATOM 172 O GLU A -8 -12.342 -17.107 46.054 1.00 0.00 O ATOM 173 CB GLU A -8 -11.367 -19.962 47.458 1.00 0.00 C ATOM 174 CG GLU A -8 -9.983 -19.345 47.345 1.00 0.00 C ATOM 175 CD GLU A -8 -8.916 -20.366 47.002 1.00 0.00 C ATOM 176 OE1 GLU A -8 -9.099 -21.107 46.014 1.00 0.00 O ATOM 177 OE2 GLU A -8 -7.898 -20.425 47.723 1.00 0.00 O ATOM 0 H GLU A -8 -13.620 -20.573 48.253 1.00 0.00 H new ATOM 0 HA GLU A -8 -12.176 -18.172 48.329 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -11.386 -20.636 48.315 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -11.559 -20.567 46.572 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -9.997 -18.568 46.580 1.00 0.00 H new ATOM 0 HG3 GLU A -8 -9.727 -18.860 48.287 1.00 0.00 H new ATOM 184 N MET A -7 -13.436 -18.955 45.398 1.00 0.00 N ATOM 185 CA MET A -7 -13.765 -18.434 44.078 1.00 0.00 C ATOM 186 C MET A -7 -14.910 -17.428 44.161 1.00 0.00 C ATOM 187 O MET A -7 -15.015 -16.518 43.333 1.00 0.00 O ATOM 188 CB MET A -7 -14.137 -19.576 43.131 1.00 0.00 C ATOM 189 CG MET A -7 -15.402 -20.319 43.533 1.00 0.00 C ATOM 190 SD MET A -7 -16.384 -20.836 42.112 1.00 0.00 S ATOM 191 CE MET A -7 -17.611 -19.532 42.056 1.00 0.00 C ATOM 0 H MET A -7 -13.780 -19.899 45.574 1.00 0.00 H new ATOM 0 HA MET A -7 -12.885 -17.924 43.687 1.00 0.00 H new ATOM 0 HB2 MET A -7 -14.266 -19.175 42.126 1.00 0.00 H new ATOM 0 HB3 MET A -7 -13.309 -20.284 43.087 1.00 0.00 H new ATOM 0 HG2 MET A -7 -15.132 -21.196 44.122 1.00 0.00 H new ATOM 0 HG3 MET A -7 -16.007 -19.678 44.174 1.00 0.00 H new ATOM 0 HE1 MET A -7 -18.295 -19.711 41.226 1.00 0.00 H new ATOM 0 HE2 MET A -7 -18.171 -19.519 42.991 1.00 0.00 H new ATOM 0 HE3 MET A -7 -17.115 -18.571 41.917 1.00 0.00 H new ATOM 201 N LYS A -6 -15.768 -17.599 45.165 1.00 0.00 N ATOM 202 CA LYS A -6 -16.911 -16.713 45.362 1.00 0.00 C ATOM 203 C LYS A -6 -16.471 -15.256 45.435 1.00 0.00 C ATOM 204 O LYS A -6 -16.978 -14.412 44.696 1.00 0.00 O ATOM 205 CB LYS A -6 -17.667 -17.098 46.635 1.00 0.00 C ATOM 206 CG LYS A -6 -18.584 -18.299 46.457 1.00 0.00 C ATOM 207 CD LYS A -6 -19.995 -18.002 46.940 1.00 0.00 C ATOM 208 CE LYS A -6 -20.877 -17.501 45.808 1.00 0.00 C ATOM 209 NZ LYS A -6 -22.309 -17.847 46.024 1.00 0.00 N ATOM 0 H LYS A -6 -15.692 -18.346 45.856 1.00 0.00 H new ATOM 0 HA LYS A -6 -17.575 -16.825 44.505 1.00 0.00 H new ATOM 0 HB2 LYS A -6 -16.947 -17.315 47.424 1.00 0.00 H new ATOM 0 HB3 LYS A -6 -18.259 -16.245 46.969 1.00 0.00 H new ATOM 0 HG2 LYS A -6 -18.611 -18.584 45.405 1.00 0.00 H new ATOM 0 HG3 LYS A -6 -18.182 -19.149 47.007 1.00 0.00 H new ATOM 0 HD2 LYS A -6 -20.431 -18.904 47.370 1.00 0.00 H new ATOM 0 HD3 LYS A -6 -19.960 -17.255 47.733 1.00 0.00 H new ATOM 0 HE2 LYS A -6 -20.774 -16.419 45.719 1.00 0.00 H new ATOM 0 HE3 LYS A -6 -20.538 -17.932 44.866 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 -22.877 -17.488 45.230 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 -22.411 -18.880 46.083 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 -22.641 -17.415 46.910 1.00 0.00 H new ATOM 223 N GLN A -5 -15.527 -14.958 46.325 1.00 0.00 N ATOM 224 CA GLN A -5 -15.040 -13.594 46.467 1.00 0.00 C ATOM 225 C GLN A -5 -13.933 -13.292 45.460 1.00 0.00 C ATOM 226 O GLN A -5 -13.209 -12.306 45.592 1.00 0.00 O ATOM 227 CB GLN A -5 -14.498 -13.391 47.871 1.00 0.00 C ATOM 228 CG GLN A -5 -15.570 -13.382 48.948 1.00 0.00 C ATOM 229 CD GLN A -5 -16.502 -12.191 48.834 1.00 0.00 C ATOM 230 OE1 GLN A -5 -16.237 -11.125 49.389 1.00 0.00 O ATOM 231 NE2 GLN A -5 -17.603 -12.368 48.112 1.00 0.00 N ATOM 0 H GLN A -5 -15.090 -15.635 46.950 1.00 0.00 H new ATOM 0 HA GLN A -5 -15.874 -12.918 46.280 1.00 0.00 H new ATOM 0 HB2 GLN A -5 -13.782 -14.182 48.092 1.00 0.00 H new ATOM 0 HB3 GLN A -5 -13.953 -12.448 47.907 1.00 0.00 H new ATOM 0 HG2 GLN A -5 -16.152 -14.301 48.884 1.00 0.00 H new ATOM 0 HG3 GLN A -5 -15.094 -13.374 49.929 1.00 0.00 H new ATOM 0 HE21 GLN A -5 -17.783 -13.269 47.669 1.00 0.00 H new ATOM 0 HE22 GLN A -5 -18.268 -11.603 48.001 1.00 0.00 H new ATOM 240 N LEU A -4 -13.832 -14.132 44.442 1.00 0.00 N ATOM 241 CA LEU A -4 -12.847 -13.952 43.386 1.00 0.00 C ATOM 242 C LEU A -4 -13.437 -13.115 42.267 1.00 0.00 C ATOM 243 O LEU A -4 -13.029 -11.979 42.030 1.00 0.00 O ATOM 244 CB LEU A -4 -12.381 -15.307 42.847 1.00 0.00 C ATOM 245 CG LEU A -4 -10.881 -15.411 42.563 1.00 0.00 C ATOM 246 CD1 LEU A -4 -10.422 -14.264 41.675 1.00 0.00 C ATOM 247 CD2 LEU A -4 -10.094 -15.428 43.865 1.00 0.00 C ATOM 0 H LEU A -4 -14.426 -14.953 44.324 1.00 0.00 H new ATOM 0 HA LEU A -4 -11.982 -13.433 43.800 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -12.653 -16.080 43.566 1.00 0.00 H new ATOM 0 HB3 LEU A -4 -12.925 -15.521 41.927 1.00 0.00 H new ATOM 0 HG LEU A -4 -10.695 -16.346 42.035 1.00 0.00 H new ATOM 0 HD11 LEU A -4 -9.353 -14.356 41.485 1.00 0.00 H new ATOM 0 HD12 LEU A -4 -10.963 -14.297 40.729 1.00 0.00 H new ATOM 0 HD13 LEU A -4 -10.621 -13.316 42.174 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -9.029 -15.502 43.645 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -10.287 -14.509 44.419 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -10.401 -16.285 44.465 1.00 0.00 H new ATOM 706 N GLY A 29 10.517 0.192 0.674 1.00 0.00 N ATOM 707 CA GLY A 29 10.577 0.476 -0.747 1.00 0.00 C ATOM 708 C GLY A 29 11.750 -0.206 -1.422 1.00 0.00 C ATOM 709 O GLY A 29 11.588 -0.860 -2.452 1.00 0.00 O ATOM 0 HA2 GLY A 29 9.650 0.151 -1.219 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.651 1.553 -0.897 1.00 0.00 H new ATOM 713 N ILE A 30 12.936 -0.053 -0.840 1.00 0.00 N ATOM 714 CA ILE A 30 14.140 -0.661 -1.393 1.00 0.00 C ATOM 715 C ILE A 30 14.020 -2.181 -1.423 1.00 0.00 C ATOM 716 O ILE A 30 14.516 -2.835 -2.339 1.00 0.00 O ATOM 717 CB ILE A 30 15.391 -0.265 -0.587 1.00 0.00 C ATOM 718 CG1 ILE A 30 15.465 1.257 -0.441 1.00 0.00 C ATOM 719 CG2 ILE A 30 16.649 -0.803 -1.258 1.00 0.00 C ATOM 720 CD1 ILE A 30 16.743 1.744 0.205 1.00 0.00 C ATOM 0 H ILE A 30 13.088 0.486 0.013 1.00 0.00 H new ATOM 0 HA ILE A 30 14.246 -0.289 -2.412 1.00 0.00 H new ATOM 0 HB ILE A 30 15.321 -0.705 0.408 1.00 0.00 H new ATOM 0 HG12 ILE A 30 15.370 1.713 -1.427 1.00 0.00 H new ATOM 0 HG13 ILE A 30 14.616 1.598 0.151 1.00 0.00 H new ATOM 0 HG21 ILE A 30 17.524 -0.514 -0.676 1.00 0.00 H new ATOM 0 HG22 ILE A 30 16.594 -1.890 -1.316 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.730 -0.390 -2.263 1.00 0.00 H new ATOM 0 HD11 ILE A 30 16.724 2.832 0.275 1.00 0.00 H new ATOM 0 HD12 ILE A 30 16.831 1.318 1.204 1.00 0.00 H new ATOM 0 HD13 ILE A 30 17.596 1.434 -0.398 1.00 0.00 H new ATOM 732 N ASN A 31 13.352 -2.737 -0.416 1.00 0.00 N ATOM 733 CA ASN A 31 13.161 -4.182 -0.330 1.00 0.00 C ATOM 734 C ASN A 31 12.485 -4.709 -1.590 1.00 0.00 C ATOM 735 O ASN A 31 13.052 -5.527 -2.314 1.00 0.00 O ATOM 736 CB ASN A 31 12.323 -4.536 0.901 1.00 0.00 C ATOM 737 CG ASN A 31 12.447 -5.999 1.282 1.00 0.00 C ATOM 738 OD1 ASN A 31 12.966 -6.810 0.518 1.00 0.00 O ATOM 739 ND2 ASN A 31 11.967 -6.342 2.473 1.00 0.00 N ATOM 0 H ASN A 31 12.934 -2.210 0.351 1.00 0.00 H new ATOM 0 HA ASN A 31 14.140 -4.652 -0.237 1.00 0.00 H new ATOM 0 HB2 ASN A 31 12.636 -3.916 1.741 1.00 0.00 H new ATOM 0 HB3 ASN A 31 11.277 -4.302 0.705 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.021 -7.312 2.785 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.544 -5.636 3.075 1.00 0.00 H new ATOM 746 N SER A 32 11.276 -4.224 -1.855 1.00 0.00 N ATOM 747 CA SER A 32 10.532 -4.638 -3.038 1.00 0.00 C ATOM 748 C SER A 32 11.309 -4.282 -4.298 1.00 0.00 C ATOM 749 O SER A 32 11.267 -5.002 -5.296 1.00 0.00 O ATOM 750 CB SER A 32 9.157 -3.969 -3.064 1.00 0.00 C ATOM 751 OG SER A 32 9.255 -2.589 -2.756 1.00 0.00 O ATOM 0 H SER A 32 10.792 -3.545 -1.267 1.00 0.00 H new ATOM 0 HA SER A 32 10.394 -5.719 -3.001 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.707 -4.094 -4.049 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.497 -4.459 -2.348 1.00 0.00 H new ATOM 0 HG SER A 32 10.188 -2.301 -2.839 1.00 0.00 H new ATOM 757 N PHE A 33 12.028 -3.165 -4.237 1.00 0.00 N ATOM 758 CA PHE A 33 12.831 -2.702 -5.361 1.00 0.00 C ATOM 759 C PHE A 33 13.887 -3.744 -5.721 1.00 0.00 C ATOM 760 O PHE A 33 13.960 -4.204 -6.862 1.00 0.00 O ATOM 761 CB PHE A 33 13.484 -1.355 -5.011 1.00 0.00 C ATOM 762 CG PHE A 33 14.838 -1.138 -5.629 1.00 0.00 C ATOM 763 CD1 PHE A 33 14.972 -0.948 -6.995 1.00 0.00 C ATOM 764 CD2 PHE A 33 15.977 -1.124 -4.839 1.00 0.00 C ATOM 765 CE1 PHE A 33 16.215 -0.747 -7.562 1.00 0.00 C ATOM 766 CE2 PHE A 33 17.223 -0.924 -5.400 1.00 0.00 C ATOM 767 CZ PHE A 33 17.343 -0.735 -6.763 1.00 0.00 C ATOM 0 H PHE A 33 12.070 -2.562 -3.416 1.00 0.00 H new ATOM 0 HA PHE A 33 12.188 -2.561 -6.230 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.821 -0.551 -5.329 1.00 0.00 H new ATOM 0 HB3 PHE A 33 13.577 -1.282 -3.927 1.00 0.00 H new ATOM 0 HD1 PHE A 33 14.094 -0.957 -7.624 1.00 0.00 H new ATOM 0 HD2 PHE A 33 15.889 -1.271 -3.773 1.00 0.00 H new ATOM 0 HE1 PHE A 33 16.306 -0.599 -8.628 1.00 0.00 H new ATOM 0 HE2 PHE A 33 18.103 -0.915 -4.774 1.00 0.00 H new ATOM 0 HZ PHE A 33 18.316 -0.578 -7.204 1.00 0.00 H new ATOM 777 N VAL A 34 14.700 -4.117 -4.737 1.00 0.00 N ATOM 778 CA VAL A 34 15.749 -5.109 -4.944 1.00 0.00 C ATOM 779 C VAL A 34 15.169 -6.397 -5.516 1.00 0.00 C ATOM 780 O VAL A 34 15.389 -6.715 -6.677 1.00 0.00 O ATOM 781 CB VAL A 34 16.499 -5.418 -3.633 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.638 -6.396 -3.882 1.00 0.00 C ATOM 783 CG2 VAL A 34 17.020 -4.134 -3.004 1.00 0.00 C ATOM 0 H VAL A 34 14.652 -3.747 -3.788 1.00 0.00 H new ATOM 0 HA VAL A 34 16.457 -4.687 -5.657 1.00 0.00 H new ATOM 0 HB VAL A 34 15.800 -5.883 -2.938 1.00 0.00 H new ATOM 0 HG11 VAL A 34 18.154 -6.600 -2.944 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.237 -7.326 -4.286 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.340 -5.963 -4.595 1.00 0.00 H new ATOM 0 HG21 VAL A 34 17.547 -4.370 -2.079 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.703 -3.641 -3.696 1.00 0.00 H new ATOM 0 HG23 VAL A 34 16.183 -3.470 -2.786 1.00 0.00 H new ATOM 793 N SER A 35 14.440 -7.143 -4.693 1.00 0.00 N ATOM 794 CA SER A 35 13.855 -8.399 -5.115 1.00 0.00 C ATOM 795 C SER A 35 13.134 -8.284 -6.434 1.00 0.00 C ATOM 796 O SER A 35 13.473 -8.994 -7.381 1.00 0.00 O ATOM 797 CB SER A 35 12.894 -8.919 -4.040 1.00 0.00 C ATOM 798 OG SER A 35 12.516 -10.261 -4.282 1.00 0.00 O ATOM 0 H SER A 35 14.242 -6.892 -3.724 1.00 0.00 H new ATOM 0 HA SER A 35 14.674 -9.105 -5.253 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.368 -8.845 -3.061 1.00 0.00 H new ATOM 0 HB3 SER A 35 12.004 -8.290 -4.012 1.00 0.00 H new ATOM 0 HG SER A 35 13.045 -10.858 -3.712 1.00 0.00 H new ATOM 804 N GLY A 36 12.165 -7.394 -6.520 1.00 0.00 N ATOM 805 CA GLY A 36 11.462 -7.230 -7.779 1.00 0.00 C ATOM 806 C GLY A 36 12.415 -7.460 -8.933 1.00 0.00 C ATOM 807 O GLY A 36 12.112 -8.181 -9.884 1.00 0.00 O ATOM 0 H GLY A 36 11.853 -6.790 -5.760 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.631 -7.933 -7.836 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.037 -6.228 -7.841 1.00 0.00 H new ATOM 811 N VAL A 37 13.596 -6.860 -8.807 1.00 0.00 N ATOM 812 CA VAL A 37 14.652 -6.996 -9.781 1.00 0.00 C ATOM 813 C VAL A 37 15.597 -8.160 -9.454 1.00 0.00 C ATOM 814 O VAL A 37 15.660 -9.154 -10.178 1.00 0.00 O ATOM 815 CB VAL A 37 15.475 -5.697 -9.886 1.00 0.00 C ATOM 816 CG1 VAL A 37 16.506 -5.797 -11.001 1.00 0.00 C ATOM 817 CG2 VAL A 37 14.558 -4.502 -10.104 1.00 0.00 C ATOM 0 H VAL A 37 13.839 -6.263 -8.016 1.00 0.00 H new ATOM 0 HA VAL A 37 14.166 -7.204 -10.734 1.00 0.00 H new ATOM 0 HB VAL A 37 16.009 -5.554 -8.947 1.00 0.00 H new ATOM 0 HG11 VAL A 37 17.074 -4.868 -11.055 1.00 0.00 H new ATOM 0 HG12 VAL A 37 17.184 -6.626 -10.797 1.00 0.00 H new ATOM 0 HG13 VAL A 37 15.999 -5.969 -11.951 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.156 -3.593 -10.176 1.00 0.00 H new ATOM 0 HG22 VAL A 37 13.994 -4.640 -11.027 1.00 0.00 H new ATOM 0 HG23 VAL A 37 13.867 -4.416 -9.266 1.00 0.00 H new ATOM 827 N ALA A 38 16.366 -7.986 -8.374 1.00 0.00 N ATOM 828 CA ALA A 38 17.362 -8.953 -7.939 1.00 0.00 C ATOM 829 C ALA A 38 16.814 -10.093 -7.095 1.00 0.00 C ATOM 830 O ALA A 38 16.730 -11.241 -7.532 1.00 0.00 O ATOM 831 CB ALA A 38 18.464 -8.239 -7.161 1.00 0.00 C ATOM 0 H ALA A 38 16.309 -7.161 -7.777 1.00 0.00 H new ATOM 0 HA ALA A 38 17.747 -9.409 -8.851 1.00 0.00 H new ATOM 0 HB1 ALA A 38 19.209 -8.965 -6.836 1.00 0.00 H new ATOM 0 HB2 ALA A 38 18.938 -7.495 -7.801 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.033 -7.746 -6.289 1.00 0.00 H new ATOM 837 N SER A 39 16.516 -9.751 -5.849 1.00 0.00 N ATOM 838 CA SER A 39 16.050 -10.695 -4.847 1.00 0.00 C ATOM 839 C SER A 39 14.713 -11.360 -5.189 1.00 0.00 C ATOM 840 O SER A 39 14.170 -12.115 -4.383 1.00 0.00 O ATOM 841 CB SER A 39 15.985 -9.974 -3.507 1.00 0.00 C ATOM 842 OG SER A 39 16.560 -10.759 -2.476 1.00 0.00 O ATOM 0 H SER A 39 16.593 -8.795 -5.502 1.00 0.00 H new ATOM 0 HA SER A 39 16.762 -11.519 -4.808 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.509 -9.021 -3.578 1.00 0.00 H new ATOM 0 HB3 SER A 39 14.947 -9.750 -3.261 1.00 0.00 H new ATOM 0 HG SER A 39 16.507 -10.273 -1.627 1.00 0.00 H new