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 Set 1.1: A -5 GLN : amide:sc= -0.194 X(o=-0.19,f=-0.16) USER MOD Set 1.2: A -9 LYS NZ :NH3+ -150:sc= 0.00179 (180deg=0) USER MOD Single : A -6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -7 MET CE :methyl -174:sc= 0 (180deg=-0.0337) USER MOD Single : A 31 ASN : amide:sc= -0.193 K(o=-0.19,f=-2.5!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0.0755 USER MOD Single : A 39 SER OG : rot -45:sc= 0.0273 USER MOD Single : A -11 ASN : amide:sc= -1.88 K(o=-1.9,f=-3.1!) USER MOD Single : A -14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -16 SER N :NH3+ -139:sc= 0.129 (180deg=0) USER MOD Single : A -16 SER OG : rot 44:sc= -0.626 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 -6.539 -37.366 29.869 1.00 0.00 N ATOM 35 CA SER A -16 -6.940 -36.573 31.025 1.00 0.00 C ATOM 36 C SER A -16 -8.263 -35.860 30.765 1.00 0.00 C ATOM 37 O SER A -16 -8.390 -35.088 29.812 1.00 0.00 O ATOM 38 CB SER A -16 -5.855 -35.552 31.371 1.00 0.00 C ATOM 39 OG SER A -16 -5.328 -34.950 30.201 1.00 0.00 O ATOM 0 H1 SER A -16 -6.153 -38.277 30.190 1.00 0.00 H new ATOM 0 H2 SER A -16 -7.365 -37.535 29.260 1.00 0.00 H new ATOM 0 H3 SER A -16 -5.812 -36.853 29.331 1.00 0.00 H new ATOM 0 HA SER A -16 -7.074 -37.250 31.869 1.00 0.00 H new ATOM 0 HB2 SER A -16 -6.269 -34.784 32.024 1.00 0.00 H new ATOM 0 HB3 SER A -16 -5.054 -36.042 31.924 1.00 0.00 H new ATOM 0 HG SER A -16 -6.061 -34.725 29.590 1.00 0.00 H new ATOM 45 N VAL A -15 -9.243 -36.110 31.625 1.00 0.00 N ATOM 46 CA VAL A -15 -10.553 -35.488 31.481 1.00 0.00 C ATOM 47 C VAL A -15 -10.650 -34.239 32.341 1.00 0.00 C ATOM 48 O VAL A -15 -11.425 -33.331 32.047 1.00 0.00 O ATOM 49 CB VAL A -15 -11.685 -36.458 31.867 1.00 0.00 C ATOM 50 CG1 VAL A -15 -13.040 -35.866 31.513 1.00 0.00 C ATOM 51 CG2 VAL A -15 -11.488 -37.805 31.190 1.00 0.00 C ATOM 0 H VAL A -15 -9.156 -36.736 32.426 1.00 0.00 H new ATOM 0 HA VAL A -15 -10.668 -35.219 30.431 1.00 0.00 H new ATOM 0 HB VAL A -15 -11.654 -36.613 32.946 1.00 0.00 H new ATOM 0 HG11 VAL A -15 -13.827 -36.566 31.793 1.00 0.00 H new ATOM 0 HG12 VAL A -15 -13.179 -34.929 32.051 1.00 0.00 H new ATOM 0 HG13 VAL A -15 -13.086 -35.679 30.440 1.00 0.00 H new ATOM 0 HG21 VAL A -15 -12.297 -38.477 31.475 1.00 0.00 H new ATOM 0 HG22 VAL A -15 -11.490 -37.672 30.108 1.00 0.00 H new ATOM 0 HG23 VAL A -15 -10.535 -38.233 31.501 1.00 0.00 H new ATOM 61 N LYS A -14 -9.833 -34.182 33.382 1.00 0.00 N ATOM 62 CA LYS A -14 -9.803 -33.023 34.258 1.00 0.00 C ATOM 63 C LYS A -14 -8.883 -31.966 33.661 1.00 0.00 C ATOM 64 O LYS A -14 -9.107 -30.766 33.818 1.00 0.00 O ATOM 65 CB LYS A -14 -9.328 -33.413 35.660 1.00 0.00 C ATOM 66 CG LYS A -14 -10.119 -32.754 36.778 1.00 0.00 C ATOM 67 CD LYS A -14 -9.815 -31.268 36.879 1.00 0.00 C ATOM 68 CE LYS A -14 -8.425 -31.019 37.443 1.00 0.00 C ATOM 69 NZ LYS A -14 -7.806 -29.792 36.871 1.00 0.00 N ATOM 0 H LYS A -14 -9.183 -34.925 33.640 1.00 0.00 H new ATOM 0 HA LYS A -14 -10.811 -32.619 34.347 1.00 0.00 H new ATOM 0 HB2 LYS A -14 -9.395 -34.495 35.769 1.00 0.00 H new ATOM 0 HB3 LYS A -14 -8.276 -33.147 35.765 1.00 0.00 H new ATOM 0 HG2 LYS A -14 -11.185 -32.897 36.603 1.00 0.00 H new ATOM 0 HG3 LYS A -14 -9.884 -33.239 37.725 1.00 0.00 H new ATOM 0 HD2 LYS A -14 -9.895 -30.812 35.892 1.00 0.00 H new ATOM 0 HD3 LYS A -14 -10.558 -30.786 37.515 1.00 0.00 H new ATOM 0 HE2 LYS A -14 -8.485 -30.924 38.527 1.00 0.00 H new ATOM 0 HE3 LYS A -14 -7.789 -31.879 37.233 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 -6.860 -29.657 37.281 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 -7.725 -29.893 35.839 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 -8.400 -28.968 37.093 1.00 0.00 H new ATOM 83 N GLU A -13 -7.854 -32.430 32.958 1.00 0.00 N ATOM 84 CA GLU A -13 -6.905 -31.542 32.316 1.00 0.00 C ATOM 85 C GLU A -13 -7.480 -31.014 31.010 1.00 0.00 C ATOM 86 O GLU A -13 -7.238 -29.870 30.628 1.00 0.00 O ATOM 87 CB GLU A -13 -5.583 -32.267 32.055 1.00 0.00 C ATOM 88 CG GLU A -13 -4.458 -31.341 31.622 1.00 0.00 C ATOM 89 CD GLU A -13 -3.086 -31.936 31.868 1.00 0.00 C ATOM 90 OE1 GLU A -13 -2.841 -33.074 31.413 1.00 0.00 O ATOM 91 OE2 GLU A -13 -2.255 -31.267 32.518 1.00 0.00 O ATOM 0 H GLU A -13 -7.660 -33.422 32.821 1.00 0.00 H new ATOM 0 HA GLU A -13 -6.713 -30.701 32.983 1.00 0.00 H new ATOM 0 HB2 GLU A -13 -5.281 -32.793 32.961 1.00 0.00 H new ATOM 0 HB3 GLU A -13 -5.738 -33.022 31.284 1.00 0.00 H new ATOM 0 HG2 GLU A -13 -4.567 -31.114 30.561 1.00 0.00 H new ATOM 0 HG3 GLU A -13 -4.542 -30.397 32.160 1.00 0.00 H new ATOM 98 N LEU A -12 -8.243 -31.861 30.332 1.00 0.00 N ATOM 99 CA LEU A -12 -8.862 -31.483 29.068 1.00 0.00 C ATOM 100 C LEU A -12 -10.139 -30.676 29.293 1.00 0.00 C ATOM 101 O LEU A -12 -10.589 -29.954 28.404 1.00 0.00 O ATOM 102 CB LEU A -12 -9.171 -32.728 28.234 1.00 0.00 C ATOM 103 CG LEU A -12 -9.385 -32.471 26.741 1.00 0.00 C ATOM 104 CD1 LEU A -12 -8.944 -33.675 25.925 1.00 0.00 C ATOM 105 CD2 LEU A -12 -10.844 -32.140 26.462 1.00 0.00 C ATOM 0 H LEU A -12 -8.448 -32.813 30.635 1.00 0.00 H new ATOM 0 HA LEU A -12 -8.155 -30.855 28.526 1.00 0.00 H new ATOM 0 HB2 LEU A -12 -8.352 -33.438 28.351 1.00 0.00 H new ATOM 0 HB3 LEU A -12 -10.065 -33.204 28.637 1.00 0.00 H new ATOM 0 HG LEU A -12 -8.776 -31.616 26.447 1.00 0.00 H new ATOM 0 HD11 LEU A -12 -9.103 -33.475 24.865 1.00 0.00 H new ATOM 0 HD12 LEU A -12 -7.886 -33.867 26.103 1.00 0.00 H new ATOM 0 HD13 LEU A -12 -9.526 -34.548 26.221 1.00 0.00 H new ATOM 0 HD21 LEU A -12 -10.979 -31.960 25.395 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -11.472 -32.975 26.771 1.00 0.00 H new ATOM 0 HD23 LEU A -12 -11.128 -31.247 27.019 1.00 0.00 H new ATOM 117 N ASN A -11 -10.721 -30.801 30.483 1.00 0.00 N ATOM 118 CA ASN A -11 -11.945 -30.083 30.809 1.00 0.00 C ATOM 119 C ASN A -11 -11.646 -28.701 31.376 1.00 0.00 C ATOM 120 O ASN A -11 -12.442 -27.774 31.233 1.00 0.00 O ATOM 121 CB ASN A -11 -12.789 -30.881 31.804 1.00 0.00 C ATOM 122 CG ASN A -11 -13.594 -31.978 31.135 1.00 0.00 C ATOM 123 OD1 ASN A -11 -13.092 -32.685 30.261 1.00 0.00 O ATOM 124 ND2 ASN A -11 -14.848 -32.126 31.543 1.00 0.00 N ATOM 0 H ASN A -11 -10.364 -31.392 31.234 1.00 0.00 H new ATOM 0 HA ASN A -11 -12.507 -29.958 29.883 1.00 0.00 H new ATOM 0 HB2 ASN A -11 -12.136 -31.322 32.557 1.00 0.00 H new ATOM 0 HB3 ASN A -11 -13.466 -30.205 32.325 1.00 0.00 H new ATOM 0 HD21 ASN A -11 -15.437 -32.849 31.129 1.00 0.00 H new ATOM 0 HD22 ASN A -11 -15.223 -31.517 32.271 1.00 0.00 H new ATOM 131 N VAL A -10 -10.497 -28.572 32.023 1.00 0.00 N ATOM 132 CA VAL A -10 -10.093 -27.303 32.618 1.00 0.00 C ATOM 133 C VAL A -10 -9.778 -26.266 31.543 1.00 0.00 C ATOM 134 O VAL A -10 -9.935 -25.066 31.761 1.00 0.00 O ATOM 135 CB VAL A -10 -8.868 -27.475 33.539 1.00 0.00 C ATOM 136 CG1 VAL A -10 -7.647 -27.917 32.743 1.00 0.00 C ATOM 137 CG2 VAL A -10 -8.585 -26.185 34.297 1.00 0.00 C ATOM 0 H VAL A -10 -9.826 -29.330 32.150 1.00 0.00 H new ATOM 0 HA VAL A -10 -10.934 -26.952 33.216 1.00 0.00 H new ATOM 0 HB VAL A -10 -9.094 -28.256 34.265 1.00 0.00 H new ATOM 0 HG11 VAL A -10 -6.796 -28.031 33.415 1.00 0.00 H new ATOM 0 HG12 VAL A -10 -7.855 -28.870 32.256 1.00 0.00 H new ATOM 0 HG13 VAL A -10 -7.414 -27.167 31.987 1.00 0.00 H new ATOM 0 HG21 VAL A -10 -7.717 -26.325 34.942 1.00 0.00 H new ATOM 0 HG22 VAL A -10 -8.384 -25.383 33.587 1.00 0.00 H new ATOM 0 HG23 VAL A -10 -9.451 -25.923 34.905 1.00 0.00 H new ATOM 147 N LYS A -9 -9.333 -26.738 30.383 1.00 0.00 N ATOM 148 CA LYS A -9 -8.998 -25.853 29.277 1.00 0.00 C ATOM 149 C LYS A -9 -10.256 -25.221 28.685 1.00 0.00 C ATOM 150 O LYS A -9 -10.297 -24.018 28.426 1.00 0.00 O ATOM 151 CB LYS A -9 -8.237 -26.623 28.193 1.00 0.00 C ATOM 152 CG LYS A -9 -6.921 -25.974 27.797 1.00 0.00 C ATOM 153 CD LYS A -9 -6.660 -26.110 26.305 1.00 0.00 C ATOM 154 CE LYS A -9 -7.391 -25.040 25.510 1.00 0.00 C ATOM 155 NZ LYS A -9 -6.484 -23.932 25.103 1.00 0.00 N ATOM 0 H LYS A -9 -9.196 -27.729 30.186 1.00 0.00 H new ATOM 0 HA LYS A -9 -8.361 -25.056 29.661 1.00 0.00 H new ATOM 0 HB2 LYS A -9 -8.041 -27.635 28.547 1.00 0.00 H new ATOM 0 HB3 LYS A -9 -8.869 -26.711 27.310 1.00 0.00 H new ATOM 0 HG2 LYS A -9 -6.938 -24.919 28.070 1.00 0.00 H new ATOM 0 HG3 LYS A -9 -6.105 -26.434 28.354 1.00 0.00 H new ATOM 0 HD2 LYS A -9 -5.589 -26.038 26.114 1.00 0.00 H new ATOM 0 HD3 LYS A -9 -6.979 -27.096 25.968 1.00 0.00 H new ATOM 0 HE2 LYS A -9 -7.837 -25.489 24.622 1.00 0.00 H new ATOM 0 HE3 LYS A -9 -8.209 -24.638 26.109 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 -7.025 -23.046 25.039 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 -5.728 -23.825 25.809 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 -6.065 -24.149 24.176 1.00 0.00 H new ATOM 169 N GLU A -8 -11.280 -26.043 28.472 1.00 0.00 N ATOM 170 CA GLU A -8 -12.538 -25.568 27.910 1.00 0.00 C ATOM 171 C GLU A -8 -13.147 -24.479 28.779 1.00 0.00 C ATOM 172 O GLU A -8 -13.419 -23.372 28.314 1.00 0.00 O ATOM 173 CB GLU A -8 -13.525 -26.729 27.759 1.00 0.00 C ATOM 174 CG GLU A -8 -13.477 -27.392 26.392 1.00 0.00 C ATOM 175 CD GLU A -8 -14.754 -28.141 26.063 1.00 0.00 C ATOM 176 OE1 GLU A -8 -15.846 -27.587 26.306 1.00 0.00 O ATOM 177 OE2 GLU A -8 -14.661 -29.282 25.564 1.00 0.00 O ATOM 0 H GLU A -8 -11.262 -27.041 28.681 1.00 0.00 H new ATOM 0 HA GLU A -8 -12.330 -25.147 26.927 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -13.314 -27.476 28.524 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -14.535 -26.363 27.941 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -13.298 -26.633 25.630 1.00 0.00 H new ATOM 0 HG3 GLU A -8 -12.635 -28.083 26.357 1.00 0.00 H new ATOM 184 N MET A -7 -13.353 -24.807 30.042 1.00 0.00 N ATOM 185 CA MET A -7 -13.930 -23.868 30.997 1.00 0.00 C ATOM 186 C MET A -7 -13.063 -22.618 31.123 1.00 0.00 C ATOM 187 O MET A -7 -13.569 -21.522 31.375 1.00 0.00 O ATOM 188 CB MET A -7 -14.090 -24.533 32.366 1.00 0.00 C ATOM 189 CG MET A -7 -12.786 -25.053 32.950 1.00 0.00 C ATOM 190 SD MET A -7 -12.705 -24.868 34.741 1.00 0.00 S ATOM 191 CE MET A -7 -11.442 -23.608 34.895 1.00 0.00 C ATOM 0 H MET A -7 -13.129 -25.721 30.435 1.00 0.00 H new ATOM 0 HA MET A -7 -14.912 -23.571 30.629 1.00 0.00 H new ATOM 0 HB2 MET A -7 -14.528 -23.815 33.060 1.00 0.00 H new ATOM 0 HB3 MET A -7 -14.794 -25.361 32.278 1.00 0.00 H new ATOM 0 HG2 MET A -7 -12.671 -26.106 32.692 1.00 0.00 H new ATOM 0 HG3 MET A -7 -11.951 -24.520 32.495 1.00 0.00 H new ATOM 0 HE1 MET A -7 -11.202 -23.460 35.948 1.00 0.00 H new ATOM 0 HE2 MET A -7 -10.546 -23.923 34.359 1.00 0.00 H new ATOM 0 HE3 MET A -7 -11.808 -22.673 34.471 1.00 0.00 H new ATOM 201 N LYS A -6 -11.756 -22.791 30.944 1.00 0.00 N ATOM 202 CA LYS A -6 -10.815 -21.680 31.036 1.00 0.00 C ATOM 203 C LYS A -6 -11.222 -20.541 30.109 1.00 0.00 C ATOM 204 O LYS A -6 -11.503 -19.431 30.561 1.00 0.00 O ATOM 205 CB LYS A -6 -9.399 -22.150 30.694 1.00 0.00 C ATOM 206 CG LYS A -6 -8.330 -21.104 30.966 1.00 0.00 C ATOM 207 CD LYS A -6 -6.946 -21.730 31.037 1.00 0.00 C ATOM 208 CE LYS A -6 -6.562 -22.074 32.468 1.00 0.00 C ATOM 209 NZ LYS A -6 -5.118 -22.419 32.591 1.00 0.00 N ATOM 0 H LYS A -6 -11.325 -23.691 30.734 1.00 0.00 H new ATOM 0 HA LYS A -6 -10.830 -21.312 32.062 1.00 0.00 H new ATOM 0 HB2 LYS A -6 -9.173 -23.047 31.271 1.00 0.00 H new ATOM 0 HB3 LYS A -6 -9.362 -22.430 29.641 1.00 0.00 H new ATOM 0 HG2 LYS A -6 -8.349 -20.349 30.180 1.00 0.00 H new ATOM 0 HG3 LYS A -6 -8.549 -20.594 31.904 1.00 0.00 H new ATOM 0 HD2 LYS A -6 -6.922 -22.632 30.426 1.00 0.00 H new ATOM 0 HD3 LYS A -6 -6.212 -21.041 30.618 1.00 0.00 H new ATOM 0 HE2 LYS A -6 -6.789 -21.229 33.117 1.00 0.00 H new ATOM 0 HE3 LYS A -6 -7.166 -22.913 32.814 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 -4.899 -22.647 33.582 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 -4.905 -23.242 31.991 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 -4.541 -21.610 32.286 1.00 0.00 H new ATOM 223 N GLN A -5 -11.254 -20.819 28.807 1.00 0.00 N ATOM 224 CA GLN A -5 -11.630 -19.811 27.828 1.00 0.00 C ATOM 225 C GLN A -5 -13.144 -19.732 27.654 1.00 0.00 C ATOM 226 O GLN A -5 -13.640 -19.175 26.674 1.00 0.00 O ATOM 227 CB GLN A -5 -10.998 -20.143 26.489 1.00 0.00 C ATOM 228 CG GLN A -5 -9.553 -19.688 26.361 1.00 0.00 C ATOM 229 CD GLN A -5 -8.608 -20.828 26.033 1.00 0.00 C ATOM 230 OE1 GLN A -5 -8.118 -20.939 24.909 1.00 0.00 O ATOM 231 NE2 GLN A -5 -8.347 -21.682 27.015 1.00 0.00 N ATOM 0 H GLN A -5 -11.025 -21.730 28.411 1.00 0.00 H new ATOM 0 HA GLN A -5 -11.274 -18.847 28.191 1.00 0.00 H new ATOM 0 HB2 GLN A -5 -11.045 -21.221 26.333 1.00 0.00 H new ATOM 0 HB3 GLN A -5 -11.586 -19.681 25.696 1.00 0.00 H new ATOM 0 HG2 GLN A -5 -9.483 -18.928 25.583 1.00 0.00 H new ATOM 0 HG3 GLN A -5 -9.240 -19.219 27.294 1.00 0.00 H new ATOM 0 HE21 GLN A -5 -8.775 -21.552 27.931 1.00 0.00 H new ATOM 0 HE22 GLN A -5 -7.718 -22.469 26.853 1.00 0.00 H new ATOM 240 N LEU A -4 -13.870 -20.280 28.613 1.00 0.00 N ATOM 241 CA LEU A -4 -15.326 -20.265 28.584 1.00 0.00 C ATOM 242 C LEU A -4 -15.858 -19.018 29.270 1.00 0.00 C ATOM 243 O LEU A -4 -16.588 -18.223 28.678 1.00 0.00 O ATOM 244 CB LEU A -4 -15.889 -21.516 29.259 1.00 0.00 C ATOM 245 CG LEU A -4 -17.207 -22.029 28.674 1.00 0.00 C ATOM 246 CD1 LEU A -4 -17.266 -23.547 28.743 1.00 0.00 C ATOM 247 CD2 LEU A -4 -18.390 -21.414 29.409 1.00 0.00 C ATOM 0 H LEU A -4 -13.472 -20.745 29.429 1.00 0.00 H new ATOM 0 HA LEU A -4 -15.647 -20.256 27.542 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -15.146 -22.311 29.194 1.00 0.00 H new ATOM 0 HB3 LEU A -4 -16.037 -21.304 30.318 1.00 0.00 H new ATOM 0 HG LEU A -4 -17.259 -21.731 27.627 1.00 0.00 H new ATOM 0 HD11 LEU A -4 -18.210 -23.894 28.323 1.00 0.00 H new ATOM 0 HD12 LEU A -4 -16.438 -23.970 28.174 1.00 0.00 H new ATOM 0 HD13 LEU A -4 -17.192 -23.867 29.782 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -19.319 -21.789 28.981 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -18.342 -21.683 30.464 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -18.356 -20.329 29.309 1.00 0.00 H new ATOM 706 N GLY A 29 10.300 0.444 0.209 1.00 0.00 N ATOM 707 CA GLY A 29 10.545 0.829 -1.168 1.00 0.00 C ATOM 708 C GLY A 29 11.666 0.027 -1.799 1.00 0.00 C ATOM 709 O GLY A 29 11.467 -0.636 -2.816 1.00 0.00 O ATOM 0 HA2 GLY A 29 9.633 0.693 -1.749 1.00 0.00 H new ATOM 0 HA3 GLY A 29 10.793 1.890 -1.208 1.00 0.00 H new ATOM 713 N ILE A 30 12.848 0.088 -1.193 1.00 0.00 N ATOM 714 CA ILE A 30 14.005 -0.640 -1.701 1.00 0.00 C ATOM 715 C ILE A 30 13.781 -2.148 -1.619 1.00 0.00 C ATOM 716 O ILE A 30 14.282 -2.904 -2.449 1.00 0.00 O ATOM 717 CB ILE A 30 15.289 -0.260 -0.928 1.00 0.00 C ATOM 718 CG1 ILE A 30 15.644 1.205 -1.185 1.00 0.00 C ATOM 719 CG2 ILE A 30 16.453 -1.162 -1.319 1.00 0.00 C ATOM 720 CD1 ILE A 30 15.021 2.163 -0.193 1.00 0.00 C ATOM 0 H ILE A 30 13.029 0.634 -0.350 1.00 0.00 H new ATOM 0 HA ILE A 30 14.132 -0.359 -2.746 1.00 0.00 H new ATOM 0 HB ILE A 30 15.098 -0.398 0.136 1.00 0.00 H new ATOM 0 HG12 ILE A 30 16.728 1.318 -1.155 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.323 1.477 -2.191 1.00 0.00 H new ATOM 0 HG21 ILE A 30 17.342 -0.871 -0.760 1.00 0.00 H new ATOM 0 HG22 ILE A 30 16.203 -2.198 -1.091 1.00 0.00 H new ATOM 0 HG23 ILE A 30 16.648 -1.063 -2.387 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.317 3.183 -0.438 1.00 0.00 H new ATOM 0 HD12 ILE A 30 13.935 2.079 -0.239 1.00 0.00 H new ATOM 0 HD13 ILE A 30 15.362 1.918 0.813 1.00 0.00 H new ATOM 732 N ASN A 31 13.027 -2.578 -0.613 1.00 0.00 N ATOM 733 CA ASN A 31 12.739 -3.997 -0.423 1.00 0.00 C ATOM 734 C ASN A 31 12.164 -4.615 -1.694 1.00 0.00 C ATOM 735 O ASN A 31 12.795 -5.462 -2.325 1.00 0.00 O ATOM 736 CB ASN A 31 11.761 -4.192 0.738 1.00 0.00 C ATOM 737 CG ASN A 31 12.053 -5.449 1.534 1.00 0.00 C ATOM 738 OD1 ASN A 31 13.109 -6.063 1.382 1.00 0.00 O ATOM 739 ND2 ASN A 31 11.115 -5.838 2.390 1.00 0.00 N ATOM 0 H ASN A 31 12.604 -1.965 0.084 1.00 0.00 H new ATOM 0 HA ASN A 31 13.677 -4.500 -0.189 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.809 -3.327 1.399 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.744 -4.240 0.349 1.00 0.00 H new ATOM 0 HD21 ASN A 31 11.255 -6.676 2.954 1.00 0.00 H new ATOM 0 HD22 ASN A 31 10.255 -5.298 2.484 1.00 0.00 H new ATOM 746 N SER A 32 10.963 -4.183 -2.065 1.00 0.00 N ATOM 747 CA SER A 32 10.305 -4.691 -3.263 1.00 0.00 C ATOM 748 C SER A 32 11.158 -4.436 -4.501 1.00 0.00 C ATOM 749 O SER A 32 11.122 -5.204 -5.463 1.00 0.00 O ATOM 750 CB SER A 32 8.931 -4.039 -3.431 1.00 0.00 C ATOM 751 OG SER A 32 7.906 -4.866 -2.904 1.00 0.00 O ATOM 0 H SER A 32 10.426 -3.483 -1.553 1.00 0.00 H new ATOM 0 HA SER A 32 10.176 -5.767 -3.149 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.919 -3.073 -2.926 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.742 -3.849 -4.487 1.00 0.00 H new ATOM 0 HG SER A 32 7.038 -4.426 -3.022 1.00 0.00 H new ATOM 757 N PHE A 33 11.927 -3.351 -4.469 1.00 0.00 N ATOM 758 CA PHE A 33 12.790 -2.992 -5.586 1.00 0.00 C ATOM 759 C PHE A 33 13.919 -4.011 -5.747 1.00 0.00 C ATOM 760 O PHE A 33 14.192 -4.482 -6.853 1.00 0.00 O ATOM 761 CB PHE A 33 13.351 -1.578 -5.376 1.00 0.00 C ATOM 762 CG PHE A 33 14.737 -1.369 -5.924 1.00 0.00 C ATOM 763 CD1 PHE A 33 14.971 -1.404 -7.289 1.00 0.00 C ATOM 764 CD2 PHE A 33 15.802 -1.138 -5.070 1.00 0.00 C ATOM 765 CE1 PHE A 33 16.244 -1.212 -7.792 1.00 0.00 C ATOM 766 CE2 PHE A 33 17.077 -0.945 -5.565 1.00 0.00 C ATOM 767 CZ PHE A 33 17.299 -0.983 -6.929 1.00 0.00 C ATOM 0 H PHE A 33 11.969 -2.706 -3.680 1.00 0.00 H new ATOM 0 HA PHE A 33 12.202 -3.001 -6.504 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.677 -0.860 -5.844 1.00 0.00 H new ATOM 0 HB3 PHE A 33 13.359 -1.359 -4.308 1.00 0.00 H new ATOM 0 HD1 PHE A 33 14.150 -1.583 -7.967 1.00 0.00 H new ATOM 0 HD2 PHE A 33 15.634 -1.108 -4.004 1.00 0.00 H new ATOM 0 HE1 PHE A 33 16.414 -1.241 -8.858 1.00 0.00 H new ATOM 0 HE2 PHE A 33 17.899 -0.765 -4.888 1.00 0.00 H new ATOM 0 HZ PHE A 33 18.295 -0.834 -7.319 1.00 0.00 H new ATOM 777 N VAL A 34 14.570 -4.349 -4.637 1.00 0.00 N ATOM 778 CA VAL A 34 15.667 -5.310 -4.663 1.00 0.00 C ATOM 779 C VAL A 34 15.227 -6.618 -5.307 1.00 0.00 C ATOM 780 O VAL A 34 15.625 -6.923 -6.429 1.00 0.00 O ATOM 781 CB VAL A 34 16.207 -5.593 -3.245 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.370 -6.577 -3.293 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.625 -4.297 -2.564 1.00 0.00 C ATOM 0 H VAL A 34 14.358 -3.973 -3.713 1.00 0.00 H new ATOM 0 HA VAL A 34 16.466 -4.867 -5.257 1.00 0.00 H new ATOM 0 HB VAL A 34 15.407 -6.046 -2.660 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.733 -6.760 -2.282 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.034 -7.516 -3.734 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.175 -6.160 -3.898 1.00 0.00 H new ATOM 0 HG21 VAL A 34 17.003 -4.516 -1.565 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.407 -3.814 -3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.765 -3.632 -2.488 1.00 0.00 H new ATOM 793 N SER A 35 14.421 -7.400 -4.595 1.00 0.00 N ATOM 794 CA SER A 35 13.962 -8.674 -5.103 1.00 0.00 C ATOM 795 C SER A 35 13.421 -8.568 -6.506 1.00 0.00 C ATOM 796 O SER A 35 13.867 -9.296 -7.392 1.00 0.00 O ATOM 797 CB SER A 35 12.898 -9.274 -4.177 1.00 0.00 C ATOM 798 OG SER A 35 12.283 -8.269 -3.390 1.00 0.00 O ATOM 0 H SER A 35 14.076 -7.167 -3.664 1.00 0.00 H new ATOM 0 HA SER A 35 14.829 -9.334 -5.132 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.143 -9.789 -4.771 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.355 -10.020 -3.527 1.00 0.00 H new ATOM 0 HG SER A 35 11.607 -8.676 -2.809 1.00 0.00 H new ATOM 804 N GLY A 36 12.489 -7.660 -6.727 1.00 0.00 N ATOM 805 CA GLY A 36 11.961 -7.499 -8.068 1.00 0.00 C ATOM 806 C GLY A 36 13.064 -7.743 -9.074 1.00 0.00 C ATOM 807 O GLY A 36 12.890 -8.458 -10.061 1.00 0.00 O ATOM 0 H GLY A 36 12.092 -7.041 -6.020 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.141 -8.197 -8.234 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.555 -6.495 -8.193 1.00 0.00 H new ATOM 811 N VAL A 37 14.226 -7.170 -8.769 1.00 0.00 N ATOM 812 CA VAL A 37 15.409 -7.329 -9.575 1.00 0.00 C ATOM 813 C VAL A 37 16.261 -8.515 -9.110 1.00 0.00 C ATOM 814 O VAL A 37 16.354 -9.538 -9.789 1.00 0.00 O ATOM 815 CB VAL A 37 16.268 -6.048 -9.558 1.00 0.00 C ATOM 816 CG1 VAL A 37 17.500 -6.211 -10.436 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.443 -4.850 -10.004 1.00 0.00 C ATOM 0 H VAL A 37 14.362 -6.581 -7.948 1.00 0.00 H new ATOM 0 HA VAL A 37 15.070 -7.523 -10.592 1.00 0.00 H new ATOM 0 HB VAL A 37 16.604 -5.874 -8.536 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.090 -5.295 -10.408 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.102 -7.042 -10.068 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.192 -6.413 -11.462 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.064 -3.954 -9.986 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.076 -5.018 -11.017 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.597 -4.719 -9.329 1.00 0.00 H new ATOM 827 N ALA A 38 16.916 -8.335 -7.959 1.00 0.00 N ATOM 828 CA ALA A 38 17.808 -9.332 -7.391 1.00 0.00 C ATOM 829 C ALA A 38 17.113 -10.415 -6.581 1.00 0.00 C ATOM 830 O ALA A 38 17.014 -11.572 -6.993 1.00 0.00 O ATOM 831 CB ALA A 38 18.858 -8.650 -6.519 1.00 0.00 C ATOM 0 H ALA A 38 16.837 -7.487 -7.398 1.00 0.00 H new ATOM 0 HA ALA A 38 18.265 -9.835 -8.243 1.00 0.00 H new ATOM 0 HB1 ALA A 38 19.524 -9.402 -6.096 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.437 -7.953 -7.125 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.365 -8.107 -5.713 1.00 0.00 H new ATOM 837 N SER A 39 16.701 -10.018 -5.386 1.00 0.00 N ATOM 838 CA SER A 39 16.080 -10.903 -4.412 1.00 0.00 C ATOM 839 C SER A 39 14.743 -11.505 -4.866 1.00 0.00 C ATOM 840 O SER A 39 14.062 -12.163 -4.080 1.00 0.00 O ATOM 841 CB SER A 39 15.934 -10.137 -3.102 1.00 0.00 C ATOM 842 OG SER A 39 15.919 -11.017 -1.991 1.00 0.00 O ATOM 0 H SER A 39 16.790 -9.055 -5.061 1.00 0.00 H new ATOM 0 HA SER A 39 16.730 -11.768 -4.285 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.757 -9.430 -2.998 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.013 -9.554 -3.120 1.00 0.00 H new ATOM 0 HG SER A 39 15.328 -11.775 -2.182 1.00 0.00 H new