USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=4 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= -0.0993 X(o=-0.099,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= -0.316 X(o=-0.32,f=-0.061) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.483 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= -0.181 K(o=-0.18,f=-1.4) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 -19.047 7.285 25.233 1.00 0.00 N ATOM 35 CA SER A -16 -17.772 7.868 25.636 1.00 0.00 C ATOM 36 C SER A -16 -17.985 9.140 26.453 1.00 0.00 C ATOM 37 O SER A -16 -18.132 10.231 25.900 1.00 0.00 O ATOM 38 CB SER A -16 -16.917 8.177 24.406 1.00 0.00 C ATOM 39 OG SER A -16 -16.391 6.988 23.841 1.00 0.00 O ATOM 0 H1 SER A -16 -18.874 6.422 24.679 1.00 0.00 H new ATOM 0 H2 SER A -16 -19.603 7.048 26.079 1.00 0.00 H new ATOM 0 H3 SER A -16 -19.574 7.969 24.653 1.00 0.00 H new ATOM 0 HA SER A -16 -17.252 7.141 26.260 1.00 0.00 H new ATOM 0 HB2 SER A -16 -17.518 8.702 23.663 1.00 0.00 H new ATOM 0 HB3 SER A -16 -16.101 8.844 24.684 1.00 0.00 H new ATOM 0 HG SER A -16 -15.849 7.211 23.055 1.00 0.00 H new ATOM 45 N VAL A -15 -17.987 8.998 27.774 1.00 0.00 N ATOM 46 CA VAL A -15 -18.179 10.140 28.660 1.00 0.00 C ATOM 47 C VAL A -15 -16.838 10.690 29.118 1.00 0.00 C ATOM 48 O VAL A -15 -16.713 11.875 29.429 1.00 0.00 O ATOM 49 CB VAL A -15 -19.024 9.767 29.893 1.00 0.00 C ATOM 50 CG1 VAL A -15 -19.345 11.005 30.717 1.00 0.00 C ATOM 51 CG2 VAL A -15 -20.300 9.054 29.473 1.00 0.00 C ATOM 0 H VAL A -15 -17.858 8.107 28.253 1.00 0.00 H new ATOM 0 HA VAL A -15 -18.713 10.902 28.093 1.00 0.00 H new ATOM 0 HB VAL A -15 -18.442 9.086 30.514 1.00 0.00 H new ATOM 0 HG11 VAL A -15 -19.942 10.721 31.583 1.00 0.00 H new ATOM 0 HG12 VAL A -15 -18.418 11.469 31.052 1.00 0.00 H new ATOM 0 HG13 VAL A -15 -19.905 11.713 30.107 1.00 0.00 H new ATOM 0 HG21 VAL A -15 -20.883 8.799 30.358 1.00 0.00 H new ATOM 0 HG22 VAL A -15 -20.887 9.708 28.828 1.00 0.00 H new ATOM 0 HG23 VAL A -15 -20.046 8.143 28.931 1.00 0.00 H new ATOM 61 N LYS A -14 -15.831 9.831 29.123 1.00 0.00 N ATOM 62 CA LYS A -14 -14.489 10.238 29.504 1.00 0.00 C ATOM 63 C LYS A -14 -13.782 10.844 28.300 1.00 0.00 C ATOM 64 O LYS A -14 -12.942 11.733 28.438 1.00 0.00 O ATOM 65 CB LYS A -14 -13.695 9.046 30.042 1.00 0.00 C ATOM 66 CG LYS A -14 -12.756 9.405 31.183 1.00 0.00 C ATOM 67 CD LYS A -14 -13.522 9.848 32.421 1.00 0.00 C ATOM 68 CE LYS A -14 -13.016 11.184 32.942 1.00 0.00 C ATOM 69 NZ LYS A -14 -11.846 11.020 33.847 1.00 0.00 N ATOM 0 H LYS A -14 -15.918 8.847 28.867 1.00 0.00 H new ATOM 0 HA LYS A -14 -14.557 10.984 30.296 1.00 0.00 H new ATOM 0 HB2 LYS A -14 -14.392 8.280 30.383 1.00 0.00 H new ATOM 0 HB3 LYS A -14 -13.115 8.610 29.229 1.00 0.00 H new ATOM 0 HG2 LYS A -14 -12.134 8.544 31.428 1.00 0.00 H new ATOM 0 HG3 LYS A -14 -12.085 10.203 30.865 1.00 0.00 H new ATOM 0 HD2 LYS A -14 -14.583 9.927 32.185 1.00 0.00 H new ATOM 0 HD3 LYS A -14 -13.424 9.092 33.200 1.00 0.00 H new ATOM 0 HE2 LYS A -14 -12.738 11.820 32.101 1.00 0.00 H new ATOM 0 HE3 LYS A -14 -13.819 11.693 33.475 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 -11.531 11.954 34.180 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 -12.117 10.434 34.663 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 -11.070 10.557 33.331 1.00 0.00 H new ATOM 83 N GLU A -13 -14.149 10.364 27.114 1.00 0.00 N ATOM 84 CA GLU A -13 -13.577 10.863 25.879 1.00 0.00 C ATOM 85 C GLU A -13 -14.226 12.182 25.499 1.00 0.00 C ATOM 86 O GLU A -13 -13.562 13.108 25.032 1.00 0.00 O ATOM 87 CB GLU A -13 -13.754 9.841 24.753 1.00 0.00 C ATOM 88 CG GLU A -13 -12.540 9.720 23.845 1.00 0.00 C ATOM 89 CD GLU A -13 -11.888 8.353 23.920 1.00 0.00 C ATOM 90 OE1 GLU A -13 -12.612 7.342 23.799 1.00 0.00 O ATOM 91 OE2 GLU A -13 -10.654 8.293 24.099 1.00 0.00 O ATOM 0 H GLU A -13 -14.843 9.627 26.989 1.00 0.00 H new ATOM 0 HA GLU A -13 -12.510 11.026 26.031 1.00 0.00 H new ATOM 0 HB2 GLU A -13 -13.970 8.866 25.189 1.00 0.00 H new ATOM 0 HB3 GLU A -13 -14.620 10.120 24.153 1.00 0.00 H new ATOM 0 HG2 GLU A -13 -12.839 9.919 22.816 1.00 0.00 H new ATOM 0 HG3 GLU A -13 -11.810 10.482 24.118 1.00 0.00 H new ATOM 98 N LEU A -12 -15.533 12.262 25.715 1.00 0.00 N ATOM 99 CA LEU A -12 -16.283 13.473 25.410 1.00 0.00 C ATOM 100 C LEU A -12 -15.981 14.568 26.426 1.00 0.00 C ATOM 101 O LEU A -12 -16.092 15.757 26.125 1.00 0.00 O ATOM 102 CB LEU A -12 -17.785 13.181 25.383 1.00 0.00 C ATOM 103 CG LEU A -12 -18.626 14.181 24.585 1.00 0.00 C ATOM 104 CD1 LEU A -12 -20.025 13.632 24.349 1.00 0.00 C ATOM 105 CD2 LEU A -12 -18.690 15.519 25.306 1.00 0.00 C ATOM 0 H LEU A -12 -16.095 11.503 26.100 1.00 0.00 H new ATOM 0 HA LEU A -12 -15.975 13.822 24.424 1.00 0.00 H new ATOM 0 HB2 LEU A -12 -17.939 12.186 24.966 1.00 0.00 H new ATOM 0 HB3 LEU A -12 -18.153 13.157 26.409 1.00 0.00 H new ATOM 0 HG LEU A -12 -18.151 14.336 23.616 1.00 0.00 H new ATOM 0 HD11 LEU A -12 -20.609 14.356 23.780 1.00 0.00 H new ATOM 0 HD12 LEU A -12 -19.960 12.699 23.790 1.00 0.00 H new ATOM 0 HD13 LEU A -12 -20.510 13.448 25.308 1.00 0.00 H new ATOM 0 HD21 LEU A -12 -19.292 16.217 24.724 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -19.142 15.382 26.288 1.00 0.00 H new ATOM 0 HD23 LEU A -12 -17.682 15.918 25.423 1.00 0.00 H new ATOM 117 N ASN A -11 -15.594 14.162 27.630 1.00 0.00 N ATOM 118 CA ASN A -11 -15.275 15.114 28.688 1.00 0.00 C ATOM 119 C ASN A -11 -14.014 15.898 28.349 1.00 0.00 C ATOM 120 O ASN A -11 -13.879 17.068 28.708 1.00 0.00 O ATOM 121 CB ASN A -11 -15.099 14.390 30.024 1.00 0.00 C ATOM 122 CG ASN A -11 -14.850 15.349 31.172 1.00 0.00 C ATOM 123 OD1 ASN A -11 -15.088 16.552 31.055 1.00 0.00 O ATOM 124 ND2 ASN A -11 -14.369 14.820 32.291 1.00 0.00 N ATOM 0 H ASN A -11 -15.494 13.183 27.898 1.00 0.00 H new ATOM 0 HA ASN A -11 -16.105 15.815 28.774 1.00 0.00 H new ATOM 0 HB2 ASN A -11 -15.991 13.799 30.234 1.00 0.00 H new ATOM 0 HB3 ASN A -11 -14.265 13.692 29.949 1.00 0.00 H new ATOM 0 HD21 ASN A -11 -14.182 15.416 33.098 1.00 0.00 H new ATOM 0 HD22 ASN A -11 -14.186 13.818 32.344 1.00 0.00 H new ATOM 131 N VAL A -10 -13.098 15.243 27.654 1.00 0.00 N ATOM 132 CA VAL A -10 -11.842 15.869 27.256 1.00 0.00 C ATOM 133 C VAL A -10 -12.056 16.851 26.110 1.00 0.00 C ATOM 134 O VAL A -10 -11.379 17.877 26.023 1.00 0.00 O ATOM 135 CB VAL A -10 -10.801 14.816 26.830 1.00 0.00 C ATOM 136 CG1 VAL A -10 -9.453 15.471 26.565 1.00 0.00 C ATOM 137 CG2 VAL A -10 -10.675 13.728 27.887 1.00 0.00 C ATOM 0 H VAL A -10 -13.199 14.274 27.352 1.00 0.00 H new ATOM 0 HA VAL A -10 -11.467 16.408 28.126 1.00 0.00 H new ATOM 0 HB VAL A -10 -11.141 14.352 25.904 1.00 0.00 H new ATOM 0 HG11 VAL A -10 -8.732 14.711 26.265 1.00 0.00 H new ATOM 0 HG12 VAL A -10 -9.557 16.207 25.768 1.00 0.00 H new ATOM 0 HG13 VAL A -10 -9.104 15.965 27.472 1.00 0.00 H new ATOM 0 HG21 VAL A -10 -9.935 12.994 27.567 1.00 0.00 H new ATOM 0 HG22 VAL A -10 -10.361 14.173 28.831 1.00 0.00 H new ATOM 0 HG23 VAL A -10 -11.639 13.237 28.020 1.00 0.00 H new ATOM 147 N LYS A -9 -13.002 16.530 25.231 1.00 0.00 N ATOM 148 CA LYS A -9 -13.307 17.383 24.085 1.00 0.00 C ATOM 149 C LYS A -9 -13.638 18.806 24.526 1.00 0.00 C ATOM 150 O LYS A -9 -13.489 19.754 23.755 1.00 0.00 O ATOM 151 CB LYS A -9 -14.476 16.799 23.290 1.00 0.00 C ATOM 152 CG LYS A -9 -14.120 15.535 22.524 1.00 0.00 C ATOM 153 CD LYS A -9 -15.359 14.719 22.189 1.00 0.00 C ATOM 154 CE LYS A -9 -15.800 14.941 20.752 1.00 0.00 C ATOM 155 NZ LYS A -9 -17.230 14.574 20.549 1.00 0.00 N ATOM 0 H LYS A -9 -13.571 15.685 25.290 1.00 0.00 H new ATOM 0 HA LYS A -9 -12.422 17.421 23.450 1.00 0.00 H new ATOM 0 HB2 LYS A -9 -15.296 16.581 23.974 1.00 0.00 H new ATOM 0 HB3 LYS A -9 -14.838 17.550 22.588 1.00 0.00 H new ATOM 0 HG2 LYS A -9 -13.598 15.800 21.605 1.00 0.00 H new ATOM 0 HG3 LYS A -9 -13.434 14.930 23.117 1.00 0.00 H new ATOM 0 HD2 LYS A -9 -15.153 13.661 22.348 1.00 0.00 H new ATOM 0 HD3 LYS A -9 -16.169 14.991 22.866 1.00 0.00 H new ATOM 0 HE2 LYS A -9 -15.652 15.987 20.484 1.00 0.00 H new ATOM 0 HE3 LYS A -9 -15.174 14.349 20.084 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 -17.493 14.739 19.557 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 -17.367 13.569 20.781 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 -17.829 15.157 21.168 1.00 0.00 H new ATOM 169 N GLU A -8 -14.092 18.952 25.769 1.00 0.00 N ATOM 170 CA GLU A -8 -14.445 20.262 26.304 1.00 0.00 C ATOM 171 C GLU A -8 -13.273 21.228 26.205 1.00 0.00 C ATOM 172 O GLU A -8 -13.306 22.191 25.439 1.00 0.00 O ATOM 173 CB GLU A -8 -14.901 20.136 27.760 1.00 0.00 C ATOM 174 CG GLU A -8 -15.747 21.306 28.236 1.00 0.00 C ATOM 175 CD GLU A -8 -14.997 22.224 29.182 1.00 0.00 C ATOM 176 OE1 GLU A -8 -14.697 21.792 30.315 1.00 0.00 O ATOM 177 OE2 GLU A -8 -14.708 23.373 28.789 1.00 0.00 O ATOM 0 H GLU A -8 -14.223 18.180 26.422 1.00 0.00 H new ATOM 0 HA GLU A -8 -15.266 20.660 25.707 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -15.472 19.215 27.875 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -14.023 20.049 28.401 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -16.086 21.879 27.373 1.00 0.00 H new ATOM 0 HG3 GLU A -8 -16.638 20.925 28.736 1.00 0.00 H new ATOM 184 N MET A -7 -12.243 20.958 26.987 1.00 0.00 N ATOM 185 CA MET A -7 -11.047 21.792 27.004 1.00 0.00 C ATOM 186 C MET A -7 -10.273 21.663 25.696 1.00 0.00 C ATOM 187 O MET A -7 -9.640 22.617 25.239 1.00 0.00 O ATOM 188 CB MET A -7 -10.151 21.405 28.181 1.00 0.00 C ATOM 189 CG MET A -7 -9.741 19.941 28.177 1.00 0.00 C ATOM 190 SD MET A -7 -8.471 19.571 29.401 1.00 0.00 S ATOM 191 CE MET A -7 -7.033 19.376 28.351 1.00 0.00 C ATOM 0 H MET A -7 -12.208 20.162 27.624 1.00 0.00 H new ATOM 0 HA MET A -7 -11.359 22.830 27.117 1.00 0.00 H new ATOM 0 HB2 MET A -7 -9.255 22.025 28.164 1.00 0.00 H new ATOM 0 HB3 MET A -7 -10.673 21.625 29.112 1.00 0.00 H new ATOM 0 HG2 MET A -7 -10.617 19.322 28.370 1.00 0.00 H new ATOM 0 HG3 MET A -7 -9.374 19.673 27.186 1.00 0.00 H new ATOM 0 HE1 MET A -7 -6.163 19.143 28.965 1.00 0.00 H new ATOM 0 HE2 MET A -7 -7.206 18.564 27.644 1.00 0.00 H new ATOM 0 HE3 MET A -7 -6.854 20.302 27.804 1.00 0.00 H new ATOM 201 N LYS A -6 -10.328 20.475 25.099 1.00 0.00 N ATOM 202 CA LYS A -6 -9.631 20.213 23.845 1.00 0.00 C ATOM 203 C LYS A -6 -10.015 21.241 22.785 1.00 0.00 C ATOM 204 O LYS A -6 -9.158 21.955 22.264 1.00 0.00 O ATOM 205 CB LYS A -6 -9.948 18.801 23.345 1.00 0.00 C ATOM 206 CG LYS A -6 -8.768 17.845 23.438 1.00 0.00 C ATOM 207 CD LYS A -6 -8.578 17.066 22.145 1.00 0.00 C ATOM 208 CE LYS A -6 -8.211 15.616 22.417 1.00 0.00 C ATOM 209 NZ LYS A -6 -8.844 14.689 21.439 1.00 0.00 N ATOM 0 H LYS A -6 -10.849 19.678 25.465 1.00 0.00 H new ATOM 0 HA LYS A -6 -8.560 20.292 24.030 1.00 0.00 H new ATOM 0 HB2 LYS A -6 -10.779 18.397 23.924 1.00 0.00 H new ATOM 0 HB3 LYS A -6 -10.279 18.857 22.308 1.00 0.00 H new ATOM 0 HG2 LYS A -6 -7.861 18.406 23.663 1.00 0.00 H new ATOM 0 HG3 LYS A -6 -8.926 17.150 24.263 1.00 0.00 H new ATOM 0 HD2 LYS A -6 -9.495 17.106 21.557 1.00 0.00 H new ATOM 0 HD3 LYS A -6 -7.796 17.535 21.548 1.00 0.00 H new ATOM 0 HE2 LYS A -6 -7.128 15.502 22.376 1.00 0.00 H new ATOM 0 HE3 LYS A -6 -8.522 15.346 23.426 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 -8.569 13.711 21.660 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 -9.879 14.778 21.495 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 -8.528 14.929 20.478 1.00 0.00 H new ATOM 223 N GLN A -5 -11.306 21.318 22.475 1.00 0.00 N ATOM 224 CA GLN A -5 -11.790 22.265 21.484 1.00 0.00 C ATOM 225 C GLN A -5 -12.052 23.636 22.104 1.00 0.00 C ATOM 226 O GLN A -5 -12.739 24.473 21.519 1.00 0.00 O ATOM 227 CB GLN A -5 -13.078 21.747 20.872 1.00 0.00 C ATOM 228 CG GLN A -5 -12.872 20.625 19.866 1.00 0.00 C ATOM 229 CD GLN A -5 -13.831 19.471 20.075 1.00 0.00 C ATOM 230 OE1 GLN A -5 -15.049 19.649 20.051 1.00 0.00 O ATOM 231 NE2 GLN A -5 -13.286 18.277 20.283 1.00 0.00 N ATOM 0 H GLN A -5 -12.031 20.737 22.896 1.00 0.00 H new ATOM 0 HA GLN A -5 -11.021 22.371 20.719 1.00 0.00 H new ATOM 0 HB2 GLN A -5 -13.731 21.392 21.669 1.00 0.00 H new ATOM 0 HB3 GLN A -5 -13.594 22.572 20.381 1.00 0.00 H new ATOM 0 HG2 GLN A -5 -12.998 21.019 18.857 1.00 0.00 H new ATOM 0 HG3 GLN A -5 -11.848 20.259 19.940 1.00 0.00 H new ATOM 0 HE21 GLN A -5 -12.271 18.175 20.295 1.00 0.00 H new ATOM 0 HE22 GLN A -5 -13.882 17.463 20.431 1.00 0.00 H new ATOM 240 N LEU A -4 -11.489 23.858 23.279 1.00 0.00 N ATOM 241 CA LEU A -4 -11.638 25.126 23.980 1.00 0.00 C ATOM 242 C LEU A -4 -10.537 26.086 23.573 1.00 0.00 C ATOM 243 O LEU A -4 -10.789 27.146 22.999 1.00 0.00 O ATOM 244 CB LEU A -4 -11.611 24.910 25.494 1.00 0.00 C ATOM 245 CG LEU A -4 -11.893 26.158 26.333 1.00 0.00 C ATOM 246 CD1 LEU A -4 -13.385 26.303 26.586 1.00 0.00 C ATOM 247 CD2 LEU A -4 -11.129 26.100 27.647 1.00 0.00 C ATOM 0 H LEU A -4 -10.919 23.171 23.773 1.00 0.00 H new ATOM 0 HA LEU A -4 -12.601 25.557 23.707 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -12.345 24.146 25.749 1.00 0.00 H new ATOM 0 HB3 LEU A -4 -10.633 24.518 25.772 1.00 0.00 H new ATOM 0 HG LEU A -4 -11.553 27.032 25.778 1.00 0.00 H new ATOM 0 HD11 LEU A -4 -13.568 27.196 27.184 1.00 0.00 H new ATOM 0 HD12 LEU A -4 -13.909 26.391 25.634 1.00 0.00 H new ATOM 0 HD13 LEU A -4 -13.750 25.427 27.121 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -11.341 26.995 28.231 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -11.438 25.219 28.209 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -10.060 26.044 27.444 1.00 0.00 H new ATOM 706 N GLY A 29 9.318 -0.841 1.005 1.00 0.00 N ATOM 707 CA GLY A 29 9.430 -0.513 -0.405 1.00 0.00 C ATOM 708 C GLY A 29 10.738 -0.984 -1.015 1.00 0.00 C ATOM 709 O GLY A 29 10.747 -1.576 -2.095 1.00 0.00 O ATOM 0 HA2 GLY A 29 8.598 -0.965 -0.946 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.343 0.566 -0.531 1.00 0.00 H new ATOM 713 N ILE A 30 11.845 -0.720 -0.326 1.00 0.00 N ATOM 714 CA ILE A 30 13.164 -1.119 -0.808 1.00 0.00 C ATOM 715 C ILE A 30 13.210 -2.613 -1.124 1.00 0.00 C ATOM 716 O ILE A 30 13.806 -3.028 -2.118 1.00 0.00 O ATOM 717 CB ILE A 30 14.264 -0.780 0.223 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.326 0.731 0.453 1.00 0.00 C ATOM 719 CG2 ILE A 30 15.619 -1.306 -0.236 1.00 0.00 C ATOM 720 CD1 ILE A 30 14.813 1.509 -0.752 1.00 0.00 C ATOM 0 H ILE A 30 11.855 -0.231 0.569 1.00 0.00 H new ATOM 0 HA ILE A 30 13.351 -0.557 -1.723 1.00 0.00 H new ATOM 0 HB ILE A 30 14.013 -1.268 1.165 1.00 0.00 H new ATOM 0 HG12 ILE A 30 13.334 1.089 0.729 1.00 0.00 H new ATOM 0 HG13 ILE A 30 14.985 0.935 1.297 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.377 -1.055 0.506 1.00 0.00 H new ATOM 0 HG22 ILE A 30 15.569 -2.389 -0.352 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.881 -0.851 -1.191 1.00 0.00 H new ATOM 0 HD11 ILE A 30 14.831 2.573 -0.515 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.818 1.179 -1.016 1.00 0.00 H new ATOM 0 HD13 ILE A 30 14.141 1.336 -1.593 1.00 0.00 H new ATOM 732 N ASN A 31 12.580 -3.416 -0.273 1.00 0.00 N ATOM 733 CA ASN A 31 12.553 -4.863 -0.465 1.00 0.00 C ATOM 734 C ASN A 31 12.018 -5.222 -1.849 1.00 0.00 C ATOM 735 O ASN A 31 12.509 -6.149 -2.493 1.00 0.00 O ATOM 736 CB ASN A 31 11.693 -5.525 0.614 1.00 0.00 C ATOM 737 CG ASN A 31 12.214 -6.892 1.009 1.00 0.00 C ATOM 738 OD1 ASN A 31 11.475 -7.876 1.000 1.00 0.00 O ATOM 739 ND2 ASN A 31 13.493 -6.960 1.361 1.00 0.00 N ATOM 0 H ASN A 31 12.082 -3.091 0.555 1.00 0.00 H new ATOM 0 HA ASN A 31 13.575 -5.233 -0.385 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.661 -4.883 1.494 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.669 -5.620 0.252 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.899 -7.854 1.638 1.00 0.00 H new ATOM 0 HD22 ASN A 31 14.069 -6.118 1.354 1.00 0.00 H new ATOM 746 N SER A 32 11.010 -4.482 -2.298 1.00 0.00 N ATOM 747 CA SER A 32 10.408 -4.720 -3.602 1.00 0.00 C ATOM 748 C SER A 32 11.338 -4.271 -4.726 1.00 0.00 C ATOM 749 O SER A 32 11.535 -4.990 -5.706 1.00 0.00 O ATOM 750 CB SER A 32 9.070 -3.988 -3.710 1.00 0.00 C ATOM 751 OG SER A 32 8.005 -4.802 -3.252 1.00 0.00 O ATOM 0 H SER A 32 10.593 -3.711 -1.776 1.00 0.00 H new ATOM 0 HA SER A 32 10.239 -5.792 -3.704 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.107 -3.069 -3.125 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.892 -3.700 -4.746 1.00 0.00 H new ATOM 0 HG SER A 32 7.161 -4.310 -3.330 1.00 0.00 H new ATOM 757 N PHE A 33 11.905 -3.078 -4.577 1.00 0.00 N ATOM 758 CA PHE A 33 12.813 -2.531 -5.579 1.00 0.00 C ATOM 759 C PHE A 33 14.039 -3.426 -5.750 1.00 0.00 C ATOM 760 O PHE A 33 14.463 -3.706 -6.873 1.00 0.00 O ATOM 761 CB PHE A 33 13.222 -1.099 -5.192 1.00 0.00 C ATOM 762 CG PHE A 33 14.707 -0.854 -5.164 1.00 0.00 C ATOM 763 CD1 PHE A 33 15.424 -0.722 -6.343 1.00 0.00 C ATOM 764 CD2 PHE A 33 15.384 -0.754 -3.959 1.00 0.00 C ATOM 765 CE1 PHE A 33 16.787 -0.497 -6.320 1.00 0.00 C ATOM 766 CE2 PHE A 33 16.746 -0.528 -3.930 1.00 0.00 C ATOM 767 CZ PHE A 33 17.449 -0.399 -5.111 1.00 0.00 C ATOM 0 H PHE A 33 11.752 -2.471 -3.772 1.00 0.00 H new ATOM 0 HA PHE A 33 12.296 -2.496 -6.538 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.766 -0.403 -5.896 1.00 0.00 H new ATOM 0 HB3 PHE A 33 12.812 -0.872 -4.208 1.00 0.00 H new ATOM 0 HD1 PHE A 33 14.911 -0.796 -7.291 1.00 0.00 H new ATOM 0 HD2 PHE A 33 14.840 -0.854 -3.031 1.00 0.00 H new ATOM 0 HE1 PHE A 33 17.334 -0.398 -7.246 1.00 0.00 H new ATOM 0 HE2 PHE A 33 17.261 -0.452 -2.984 1.00 0.00 H new ATOM 0 HZ PHE A 33 18.514 -0.222 -5.090 1.00 0.00 H new ATOM 777 N VAL A 34 14.605 -3.874 -4.632 1.00 0.00 N ATOM 778 CA VAL A 34 15.781 -4.734 -4.667 1.00 0.00 C ATOM 779 C VAL A 34 15.532 -5.965 -5.531 1.00 0.00 C ATOM 780 O VAL A 34 16.058 -6.065 -6.634 1.00 0.00 O ATOM 781 CB VAL A 34 16.202 -5.177 -3.251 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.484 -5.996 -3.302 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.367 -3.969 -2.341 1.00 0.00 C ATOM 0 H VAL A 34 14.268 -3.656 -3.694 1.00 0.00 H new ATOM 0 HA VAL A 34 16.590 -4.148 -5.103 1.00 0.00 H new ATOM 0 HB VAL A 34 15.414 -5.808 -2.840 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.763 -6.298 -2.293 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.325 -6.883 -3.915 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.283 -5.394 -3.735 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.664 -4.301 -1.346 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.133 -3.309 -2.748 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.422 -3.430 -2.276 1.00 0.00 H new ATOM 793 N SER A 35 14.746 -6.910 -5.023 1.00 0.00 N ATOM 794 CA SER A 35 14.463 -8.131 -5.746 1.00 0.00 C ATOM 795 C SER A 35 14.048 -7.870 -7.171 1.00 0.00 C ATOM 796 O SER A 35 14.654 -8.411 -8.095 1.00 0.00 O ATOM 797 CB SER A 35 13.379 -8.943 -5.031 1.00 0.00 C ATOM 798 OG SER A 35 12.089 -8.438 -5.329 1.00 0.00 O ATOM 0 H SER A 35 14.296 -6.847 -4.110 1.00 0.00 H new ATOM 0 HA SER A 35 15.390 -8.704 -5.771 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.443 -9.988 -5.333 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.546 -8.912 -3.954 1.00 0.00 H new ATOM 0 HG SER A 35 11.413 -8.973 -4.863 1.00 0.00 H new ATOM 804 N GLY A 36 13.046 -7.034 -7.367 1.00 0.00 N ATOM 805 CA GLY A 36 12.635 -6.731 -8.724 1.00 0.00 C ATOM 806 C GLY A 36 13.848 -6.713 -9.629 1.00 0.00 C ATOM 807 O GLY A 36 13.849 -7.290 -10.716 1.00 0.00 O ATOM 0 H GLY A 36 12.517 -6.566 -6.631 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.919 -7.475 -9.073 1.00 0.00 H new ATOM 0 HA3 GLY A 36 12.131 -5.765 -8.755 1.00 0.00 H new ATOM 811 N VAL A 37 14.901 -6.071 -9.129 1.00 0.00 N ATOM 812 CA VAL A 37 16.164 -5.986 -9.818 1.00 0.00 C ATOM 813 C VAL A 37 17.107 -7.130 -9.430 1.00 0.00 C ATOM 814 O VAL A 37 17.402 -8.015 -10.233 1.00 0.00 O ATOM 815 CB VAL A 37 16.857 -4.639 -9.534 1.00 0.00 C ATOM 816 CG1 VAL A 37 18.163 -4.529 -10.310 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.930 -3.482 -9.877 1.00 0.00 C ATOM 0 H VAL A 37 14.891 -5.595 -8.227 1.00 0.00 H new ATOM 0 HA VAL A 37 15.945 -6.066 -10.883 1.00 0.00 H new ATOM 0 HB VAL A 37 17.090 -4.591 -8.470 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.635 -3.570 -10.094 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.831 -5.337 -10.014 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.959 -4.600 -11.378 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.435 -2.538 -9.671 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.665 -3.529 -10.933 1.00 0.00 H new ATOM 0 HG23 VAL A 37 15.025 -3.549 -9.273 1.00 0.00 H new ATOM 827 N ALA A 38 17.612 -7.061 -8.193 1.00 0.00 N ATOM 828 CA ALA A 38 18.563 -8.029 -7.670 1.00 0.00 C ATOM 829 C ALA A 38 17.934 -9.298 -7.115 1.00 0.00 C ATOM 830 O ALA A 38 18.029 -10.378 -7.699 1.00 0.00 O ATOM 831 CB ALA A 38 19.418 -7.375 -6.589 1.00 0.00 C ATOM 0 H ALA A 38 17.367 -6.326 -7.529 1.00 0.00 H new ATOM 0 HA ALA A 38 19.168 -8.339 -8.522 1.00 0.00 H new ATOM 0 HB1 ALA A 38 20.130 -8.102 -6.199 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.959 -6.530 -7.015 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.777 -7.025 -5.780 1.00 0.00 H new ATOM 837 N SER A 39 17.352 -9.144 -5.935 1.00 0.00 N ATOM 838 CA SER A 39 16.751 -10.237 -5.185 1.00 0.00 C ATOM 839 C SER A 39 15.558 -10.897 -5.885 1.00 0.00 C ATOM 840 O SER A 39 14.879 -11.735 -5.293 1.00 0.00 O ATOM 841 CB SER A 39 16.360 -9.709 -3.809 1.00 0.00 C ATOM 842 OG SER A 39 16.673 -10.645 -2.792 1.00 0.00 O ATOM 0 H SER A 39 17.283 -8.242 -5.464 1.00 0.00 H new ATOM 0 HA SER A 39 17.492 -11.032 -5.102 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.880 -8.771 -3.616 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.292 -9.491 -3.790 1.00 0.00 H new ATOM 0 HG SER A 39 16.413 -10.280 -1.920 1.00 0.00 H new