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 X(o=0,f=0) USER MOD Single : A -6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A -7 MET CE :methyl -125:sc= -1.62 (180deg=-3.59!) USER MOD Single : A -9 LYS NZ :NH3+ -171:sc= -0.341 (180deg=-0.431) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -45:sc= 0.0204 USER MOD Single : A -11 ASN : amide:sc= 0.151 X(o=0.15,f=0) 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 2.849 -19.426 40.145 1.00 0.00 N ATOM 35 CA SER A -16 2.962 -18.505 41.269 1.00 0.00 C ATOM 36 C SER A -16 1.589 -17.993 41.693 1.00 0.00 C ATOM 37 O SER A -16 0.824 -17.481 40.873 1.00 0.00 O ATOM 38 CB SER A -16 3.868 -17.330 40.903 1.00 0.00 C ATOM 39 OG SER A -16 5.222 -17.739 40.808 1.00 0.00 O ATOM 0 H1 SER A -16 3.796 -19.761 39.874 1.00 0.00 H new ATOM 0 H2 SER A -16 2.260 -20.238 40.419 1.00 0.00 H new ATOM 0 H3 SER A -16 2.411 -18.937 39.338 1.00 0.00 H new ATOM 0 HA SER A -16 3.402 -19.046 42.107 1.00 0.00 H new ATOM 0 HB2 SER A -16 3.547 -16.901 39.954 1.00 0.00 H new ATOM 0 HB3 SER A -16 3.774 -16.546 41.655 1.00 0.00 H new ATOM 0 HG SER A -16 5.780 -16.969 40.571 1.00 0.00 H new ATOM 45 N VAL A -15 1.286 -18.121 42.980 1.00 0.00 N ATOM 46 CA VAL A -15 0.004 -17.670 43.506 1.00 0.00 C ATOM 47 C VAL A -15 0.123 -16.269 44.083 1.00 0.00 C ATOM 48 O VAL A -15 -0.860 -15.532 44.155 1.00 0.00 O ATOM 49 CB VAL A -15 -0.527 -18.624 44.594 1.00 0.00 C ATOM 50 CG1 VAL A -15 -1.932 -18.223 45.017 1.00 0.00 C ATOM 51 CG2 VAL A -15 -0.501 -20.064 44.104 1.00 0.00 C ATOM 0 H VAL A -15 1.908 -18.532 43.676 1.00 0.00 H new ATOM 0 HA VAL A -15 -0.700 -17.662 42.674 1.00 0.00 H new ATOM 0 HB VAL A -15 0.125 -18.550 45.464 1.00 0.00 H new ATOM 0 HG11 VAL A -15 -2.290 -18.908 45.786 1.00 0.00 H new ATOM 0 HG12 VAL A -15 -1.917 -17.208 45.414 1.00 0.00 H new ATOM 0 HG13 VAL A -15 -2.598 -18.265 44.155 1.00 0.00 H new ATOM 0 HG21 VAL A -15 -0.880 -20.722 44.887 1.00 0.00 H new ATOM 0 HG22 VAL A -15 -1.127 -20.158 43.217 1.00 0.00 H new ATOM 0 HG23 VAL A -15 0.523 -20.346 43.857 1.00 0.00 H new ATOM 61 N LYS A -14 1.336 -15.895 44.462 1.00 0.00 N ATOM 62 CA LYS A -14 1.584 -14.566 44.995 1.00 0.00 C ATOM 63 C LYS A -14 1.713 -13.581 43.844 1.00 0.00 C ATOM 64 O LYS A -14 1.270 -12.436 43.935 1.00 0.00 O ATOM 65 CB LYS A -14 2.853 -14.551 45.851 1.00 0.00 C ATOM 66 CG LYS A -14 4.082 -15.093 45.137 1.00 0.00 C ATOM 67 CD LYS A -14 5.081 -13.988 44.827 1.00 0.00 C ATOM 68 CE LYS A -14 5.848 -13.567 46.070 1.00 0.00 C ATOM 69 NZ LYS A -14 6.979 -14.489 46.365 1.00 0.00 N ATOM 0 H LYS A -14 2.161 -16.492 44.410 1.00 0.00 H new ATOM 0 HA LYS A -14 0.747 -14.277 45.631 1.00 0.00 H new ATOM 0 HB2 LYS A -14 3.052 -13.528 46.171 1.00 0.00 H new ATOM 0 HB3 LYS A -14 2.679 -15.139 46.752 1.00 0.00 H new ATOM 0 HG2 LYS A -14 4.559 -15.852 45.757 1.00 0.00 H new ATOM 0 HG3 LYS A -14 3.780 -15.582 44.211 1.00 0.00 H new ATOM 0 HD2 LYS A -14 5.781 -14.332 44.065 1.00 0.00 H new ATOM 0 HD3 LYS A -14 4.556 -13.127 44.413 1.00 0.00 H new ATOM 0 HE2 LYS A -14 6.231 -12.555 45.935 1.00 0.00 H new ATOM 0 HE3 LYS A -14 5.170 -13.540 46.923 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 7.476 -14.167 47.220 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 6.612 -15.450 46.519 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 7.640 -14.496 45.562 1.00 0.00 H new ATOM 83 N GLU A -13 2.304 -14.051 42.752 1.00 0.00 N ATOM 84 CA GLU A -13 2.474 -13.235 41.565 1.00 0.00 C ATOM 85 C GLU A -13 1.149 -13.106 40.835 1.00 0.00 C ATOM 86 O GLU A -13 0.803 -12.038 40.329 1.00 0.00 O ATOM 87 CB GLU A -13 3.532 -13.840 40.640 1.00 0.00 C ATOM 88 CG GLU A -13 4.959 -13.557 41.079 1.00 0.00 C ATOM 89 CD GLU A -13 5.649 -12.534 40.198 1.00 0.00 C ATOM 90 OE1 GLU A -13 4.941 -11.778 39.499 1.00 0.00 O ATOM 91 OE2 GLU A -13 6.898 -12.488 40.206 1.00 0.00 O ATOM 0 H GLU A -13 2.674 -14.998 42.668 1.00 0.00 H new ATOM 0 HA GLU A -13 2.813 -12.244 41.868 1.00 0.00 H new ATOM 0 HB2 GLU A -13 3.384 -14.919 40.589 1.00 0.00 H new ATOM 0 HB3 GLU A -13 3.387 -13.450 39.632 1.00 0.00 H new ATOM 0 HG2 GLU A -13 4.954 -13.200 42.109 1.00 0.00 H new ATOM 0 HG3 GLU A -13 5.530 -14.486 41.067 1.00 0.00 H new ATOM 98 N LEU A -12 0.407 -14.204 40.798 1.00 0.00 N ATOM 99 CA LEU A -12 -0.894 -14.224 40.143 1.00 0.00 C ATOM 100 C LEU A -12 -1.906 -13.395 40.928 1.00 0.00 C ATOM 101 O LEU A -12 -2.877 -12.890 40.366 1.00 0.00 O ATOM 102 CB LEU A -12 -1.397 -15.661 39.994 1.00 0.00 C ATOM 103 CG LEU A -12 -1.026 -16.348 38.677 1.00 0.00 C ATOM 104 CD1 LEU A -12 0.464 -16.208 38.396 1.00 0.00 C ATOM 105 CD2 LEU A -12 -1.430 -17.815 38.712 1.00 0.00 C ATOM 0 H LEU A -12 0.684 -15.093 41.214 1.00 0.00 H new ATOM 0 HA LEU A -12 -0.781 -13.787 39.151 1.00 0.00 H new ATOM 0 HB2 LEU A -12 -1.002 -16.255 40.819 1.00 0.00 H new ATOM 0 HB3 LEU A -12 -2.483 -15.661 40.092 1.00 0.00 H new ATOM 0 HG LEU A -12 -1.570 -15.859 37.869 1.00 0.00 H new ATOM 0 HD11 LEU A -12 0.705 -16.703 37.456 1.00 0.00 H new ATOM 0 HD12 LEU A -12 0.723 -15.152 38.327 1.00 0.00 H new ATOM 0 HD13 LEU A -12 1.032 -16.669 39.205 1.00 0.00 H new ATOM 0 HD21 LEU A -12 -1.160 -18.289 37.769 1.00 0.00 H new ATOM 0 HD22 LEU A -12 -0.913 -18.315 39.531 1.00 0.00 H new ATOM 0 HD23 LEU A -12 -2.507 -17.892 38.861 1.00 0.00 H new ATOM 117 N ASN A -11 -1.671 -13.259 42.229 1.00 0.00 N ATOM 118 CA ASN A -11 -2.563 -12.490 43.086 1.00 0.00 C ATOM 119 C ASN A -11 -2.477 -11.004 42.766 1.00 0.00 C ATOM 120 O ASN A -11 -3.467 -10.278 42.853 1.00 0.00 O ATOM 121 CB ASN A -11 -2.227 -12.731 44.561 1.00 0.00 C ATOM 122 CG ASN A -11 -3.404 -13.283 45.341 1.00 0.00 C ATOM 123 OD1 ASN A -11 -4.152 -12.535 45.970 1.00 0.00 O ATOM 124 ND2 ASN A -11 -3.575 -14.599 45.302 1.00 0.00 N ATOM 0 H ASN A -11 -0.872 -13.671 42.711 1.00 0.00 H new ATOM 0 HA ASN A -11 -3.583 -12.824 42.897 1.00 0.00 H new ATOM 0 HB2 ASN A -11 -1.390 -13.426 44.631 1.00 0.00 H new ATOM 0 HB3 ASN A -11 -1.902 -11.794 45.014 1.00 0.00 H new ATOM 0 HD21 ASN A -11 -4.351 -15.028 45.806 1.00 0.00 H new ATOM 0 HD22 ASN A -11 -2.930 -15.181 44.768 1.00 0.00 H new ATOM 131 N VAL A -10 -1.285 -10.566 42.393 1.00 0.00 N ATOM 132 CA VAL A -10 -1.052 -9.167 42.055 1.00 0.00 C ATOM 133 C VAL A -10 -1.641 -8.826 40.690 1.00 0.00 C ATOM 134 O VAL A -10 -2.440 -7.901 40.561 1.00 0.00 O ATOM 135 CB VAL A -10 0.452 -8.832 42.051 1.00 0.00 C ATOM 136 CG1 VAL A -10 0.664 -7.334 41.894 1.00 0.00 C ATOM 137 CG2 VAL A -10 1.115 -9.343 43.320 1.00 0.00 C ATOM 0 H VAL A -10 -0.460 -11.160 42.316 1.00 0.00 H new ATOM 0 HA VAL A -10 -1.547 -8.570 42.821 1.00 0.00 H new ATOM 0 HB VAL A -10 0.916 -9.332 41.201 1.00 0.00 H new ATOM 0 HG11 VAL A -10 1.732 -7.116 41.893 1.00 0.00 H new ATOM 0 HG12 VAL A -10 0.225 -7.001 40.954 1.00 0.00 H new ATOM 0 HG13 VAL A -10 0.187 -6.810 42.723 1.00 0.00 H new ATOM 0 HG21 VAL A -10 2.177 -9.098 43.300 1.00 0.00 H new ATOM 0 HG22 VAL A -10 0.650 -8.874 44.187 1.00 0.00 H new ATOM 0 HG23 VAL A -10 0.994 -10.424 43.384 1.00 0.00 H new ATOM 147 N LYS A -9 -1.237 -9.582 39.673 1.00 0.00 N ATOM 148 CA LYS A -9 -1.721 -9.362 38.314 1.00 0.00 C ATOM 149 C LYS A -9 -3.242 -9.469 38.253 1.00 0.00 C ATOM 150 O LYS A -9 -3.887 -8.818 37.431 1.00 0.00 O ATOM 151 CB LYS A -9 -1.089 -10.373 37.355 1.00 0.00 C ATOM 152 CG LYS A -9 0.202 -9.884 36.720 1.00 0.00 C ATOM 153 CD LYS A -9 1.380 -10.027 37.670 1.00 0.00 C ATOM 154 CE LYS A -9 2.201 -11.268 37.356 1.00 0.00 C ATOM 155 NZ LYS A -9 1.344 -12.475 37.195 1.00 0.00 N ATOM 0 H LYS A -9 -0.575 -10.353 39.765 1.00 0.00 H new ATOM 0 HA LYS A -9 -1.433 -8.355 38.012 1.00 0.00 H new ATOM 0 HB2 LYS A -9 -0.891 -11.299 37.895 1.00 0.00 H new ATOM 0 HB3 LYS A -9 -1.804 -10.611 36.568 1.00 0.00 H new ATOM 0 HG2 LYS A -9 0.397 -10.450 35.809 1.00 0.00 H new ATOM 0 HG3 LYS A -9 0.093 -8.839 36.429 1.00 0.00 H new ATOM 0 HD2 LYS A -9 2.014 -9.143 37.601 1.00 0.00 H new ATOM 0 HD3 LYS A -9 1.017 -10.080 38.696 1.00 0.00 H new ATOM 0 HE2 LYS A -9 2.772 -11.104 36.442 1.00 0.00 H new ATOM 0 HE3 LYS A -9 2.922 -11.439 38.156 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 1.945 -13.322 37.134 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 0.707 -12.560 38.013 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 0.780 -12.387 36.325 1.00 0.00 H new ATOM 169 N GLU A -8 -3.809 -10.294 39.127 1.00 0.00 N ATOM 170 CA GLU A -8 -5.254 -10.487 39.171 1.00 0.00 C ATOM 171 C GLU A -8 -5.975 -9.168 39.420 1.00 0.00 C ATOM 172 O GLU A -8 -6.480 -8.536 38.493 1.00 0.00 O ATOM 173 CB GLU A -8 -5.621 -11.507 40.254 1.00 0.00 C ATOM 174 CG GLU A -8 -6.148 -12.820 39.698 1.00 0.00 C ATOM 175 CD GLU A -8 -7.455 -13.243 40.340 1.00 0.00 C ATOM 176 OE1 GLU A -8 -8.407 -12.435 40.336 1.00 0.00 O ATOM 177 OE2 GLU A -8 -7.526 -14.382 40.846 1.00 0.00 O ATOM 0 H GLU A -8 -3.290 -10.840 39.815 1.00 0.00 H new ATOM 0 HA GLU A -8 -5.575 -10.870 38.202 1.00 0.00 H new ATOM 0 HB2 GLU A -8 -4.741 -11.708 40.866 1.00 0.00 H new ATOM 0 HB3 GLU A -8 -6.374 -11.072 40.911 1.00 0.00 H new ATOM 0 HG2 GLU A -8 -6.291 -12.723 38.622 1.00 0.00 H new ATOM 0 HG3 GLU A -8 -5.403 -13.600 39.852 1.00 0.00 H new ATOM 184 N MET A -7 -6.015 -8.762 40.680 1.00 0.00 N ATOM 185 CA MET A -7 -6.672 -7.519 41.070 1.00 0.00 C ATOM 186 C MET A -7 -6.115 -6.331 40.288 1.00 0.00 C ATOM 187 O MET A -7 -6.794 -5.318 40.114 1.00 0.00 O ATOM 188 CB MET A -7 -6.502 -7.279 42.572 1.00 0.00 C ATOM 189 CG MET A -7 -5.058 -7.062 42.994 1.00 0.00 C ATOM 190 SD MET A -7 -4.661 -5.321 43.244 1.00 0.00 S ATOM 191 CE MET A -7 -2.979 -5.265 42.633 1.00 0.00 C ATOM 0 H MET A -7 -5.598 -9.277 41.456 1.00 0.00 H new ATOM 0 HA MET A -7 -7.733 -7.614 40.838 1.00 0.00 H new ATOM 0 HB2 MET A -7 -7.091 -6.409 42.861 1.00 0.00 H new ATOM 0 HB3 MET A -7 -6.906 -8.133 43.116 1.00 0.00 H new ATOM 0 HG2 MET A -7 -4.867 -7.610 43.917 1.00 0.00 H new ATOM 0 HG3 MET A -7 -4.395 -7.476 42.234 1.00 0.00 H new ATOM 0 HE1 MET A -7 -2.326 -4.854 43.403 1.00 0.00 H new ATOM 0 HE2 MET A -7 -2.651 -6.273 42.379 1.00 0.00 H new ATOM 0 HE3 MET A -7 -2.935 -4.634 41.745 1.00 0.00 H new ATOM 201 N LYS A -6 -4.875 -6.464 39.817 1.00 0.00 N ATOM 202 CA LYS A -6 -4.230 -5.401 39.054 1.00 0.00 C ATOM 203 C LYS A -6 -5.095 -4.976 37.872 1.00 0.00 C ATOM 204 O LYS A -6 -5.610 -3.860 37.839 1.00 0.00 O ATOM 205 CB LYS A -6 -2.856 -5.862 38.560 1.00 0.00 C ATOM 206 CG LYS A -6 -1.702 -5.349 39.406 1.00 0.00 C ATOM 207 CD LYS A -6 -0.358 -5.775 38.836 1.00 0.00 C ATOM 208 CE LYS A -6 0.604 -4.602 38.735 1.00 0.00 C ATOM 209 NZ LYS A -6 1.563 -4.570 39.875 1.00 0.00 N ATOM 0 H LYS A -6 -4.300 -7.296 39.951 1.00 0.00 H new ATOM 0 HA LYS A -6 -4.102 -4.541 39.712 1.00 0.00 H new ATOM 0 HB2 LYS A -6 -2.830 -6.952 38.548 1.00 0.00 H new ATOM 0 HB3 LYS A -6 -2.718 -5.528 37.532 1.00 0.00 H new ATOM 0 HG2 LYS A -6 -1.746 -4.261 39.462 1.00 0.00 H new ATOM 0 HG3 LYS A -6 -1.802 -5.724 40.424 1.00 0.00 H new ATOM 0 HD2 LYS A -6 0.077 -6.550 39.468 1.00 0.00 H new ATOM 0 HD3 LYS A -6 -0.503 -6.213 37.849 1.00 0.00 H new ATOM 0 HE2 LYS A -6 1.156 -4.665 37.798 1.00 0.00 H new ATOM 0 HE3 LYS A -6 0.039 -3.670 38.710 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 2.201 -3.756 39.769 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 1.038 -4.484 40.768 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 2.120 -5.448 39.884 1.00 0.00 H new ATOM 223 N GLN A -5 -5.255 -5.877 36.904 1.00 0.00 N ATOM 224 CA GLN A -5 -6.063 -5.591 35.728 1.00 0.00 C ATOM 225 C GLN A -5 -7.540 -5.883 35.978 1.00 0.00 C ATOM 226 O GLN A -5 -8.325 -6.013 35.039 1.00 0.00 O ATOM 227 CB GLN A -5 -5.584 -6.441 34.566 1.00 0.00 C ATOM 228 CG GLN A -5 -4.305 -5.936 33.919 1.00 0.00 C ATOM 229 CD GLN A -5 -3.359 -7.060 33.542 1.00 0.00 C ATOM 230 OE1 GLN A -5 -3.691 -7.916 32.721 1.00 0.00 O ATOM 231 NE2 GLN A -5 -2.175 -7.063 34.142 1.00 0.00 N ATOM 0 H GLN A -5 -4.836 -6.807 36.914 1.00 0.00 H new ATOM 0 HA GLN A -5 -5.955 -4.531 35.498 1.00 0.00 H new ATOM 0 HB2 GLN A -5 -5.424 -7.461 34.916 1.00 0.00 H new ATOM 0 HB3 GLN A -5 -6.369 -6.483 33.811 1.00 0.00 H new ATOM 0 HG2 GLN A -5 -4.556 -5.362 33.027 1.00 0.00 H new ATOM 0 HG3 GLN A -5 -3.800 -5.255 34.604 1.00 0.00 H new ATOM 0 HE21 GLN A -5 -1.943 -6.333 34.816 1.00 0.00 H new ATOM 0 HE22 GLN A -5 -1.497 -7.795 33.929 1.00 0.00 H new ATOM 240 N LEU A -4 -7.909 -5.976 37.243 1.00 0.00 N ATOM 241 CA LEU A -4 -9.289 -6.243 37.627 1.00 0.00 C ATOM 242 C LEU A -4 -10.066 -4.947 37.778 1.00 0.00 C ATOM 243 O LEU A -4 -11.014 -4.679 37.039 1.00 0.00 O ATOM 244 CB LEU A -4 -9.337 -7.038 38.935 1.00 0.00 C ATOM 245 CG LEU A -4 -10.635 -7.811 39.175 1.00 0.00 C ATOM 246 CD1 LEU A -4 -10.344 -9.161 39.814 1.00 0.00 C ATOM 247 CD2 LEU A -4 -11.584 -7.001 40.046 1.00 0.00 C ATOM 0 H LEU A -4 -7.268 -5.870 38.030 1.00 0.00 H new ATOM 0 HA LEU A -4 -9.751 -6.835 36.837 1.00 0.00 H new ATOM 0 HB2 LEU A -4 -8.505 -7.742 38.945 1.00 0.00 H new ATOM 0 HB3 LEU A -4 -9.182 -6.350 39.766 1.00 0.00 H new ATOM 0 HG LEU A -4 -11.115 -7.984 38.212 1.00 0.00 H new ATOM 0 HD11 LEU A -4 -11.280 -9.696 39.977 1.00 0.00 H new ATOM 0 HD12 LEU A -4 -9.702 -9.745 39.154 1.00 0.00 H new ATOM 0 HD13 LEU A -4 -9.841 -9.011 40.769 1.00 0.00 H new ATOM 0 HD21 LEU A -4 -12.502 -7.566 40.207 1.00 0.00 H new ATOM 0 HD22 LEU A -4 -11.111 -6.796 41.007 1.00 0.00 H new ATOM 0 HD23 LEU A -4 -11.819 -6.060 39.550 1.00 0.00 H new ATOM 706 N GLY A 29 9.225 -0.342 0.715 1.00 0.00 N ATOM 707 CA GLY A 29 9.202 -0.152 -0.724 1.00 0.00 C ATOM 708 C GLY A 29 10.432 -0.721 -1.406 1.00 0.00 C ATOM 709 O GLY A 29 10.322 -1.436 -2.402 1.00 0.00 O ATOM 0 HA2 GLY A 29 8.311 -0.626 -1.135 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.128 0.913 -0.945 1.00 0.00 H new ATOM 713 N ILE A 30 11.606 -0.401 -0.869 1.00 0.00 N ATOM 714 CA ILE A 30 12.860 -0.885 -1.434 1.00 0.00 C ATOM 715 C ILE A 30 12.890 -2.411 -1.476 1.00 0.00 C ATOM 716 O ILE A 30 13.520 -3.004 -2.349 1.00 0.00 O ATOM 717 CB ILE A 30 14.073 -0.374 -0.631 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.037 1.151 -0.528 1.00 0.00 C ATOM 719 CG2 ILE A 30 15.374 -0.835 -1.278 1.00 0.00 C ATOM 720 CD1 ILE A 30 15.218 1.735 0.216 1.00 0.00 C ATOM 0 H ILE A 30 11.714 0.190 -0.045 1.00 0.00 H new ATOM 0 HA ILE A 30 12.922 -0.497 -2.451 1.00 0.00 H new ATOM 0 HB ILE A 30 14.023 -0.791 0.375 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.005 1.574 -1.532 1.00 0.00 H new ATOM 0 HG13 ILE A 30 13.117 1.451 -0.026 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.220 -0.465 -0.698 1.00 0.00 H new ATOM 0 HG22 ILE A 30 15.401 -1.924 -1.305 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.433 -0.445 -2.294 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.126 2.821 0.250 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.239 1.341 1.232 1.00 0.00 H new ATOM 0 HD13 ILE A 30 16.141 1.465 -0.297 1.00 0.00 H new ATOM 732 N ASN A 31 12.199 -3.039 -0.526 1.00 0.00 N ATOM 733 CA ASN A 31 12.144 -4.496 -0.453 1.00 0.00 C ATOM 734 C ASN A 31 11.768 -5.097 -1.804 1.00 0.00 C ATOM 735 O ASN A 31 12.567 -5.796 -2.427 1.00 0.00 O ATOM 736 CB ASN A 31 11.139 -4.937 0.615 1.00 0.00 C ATOM 737 CG ASN A 31 11.817 -5.447 1.872 1.00 0.00 C ATOM 738 OD1 ASN A 31 12.269 -6.590 1.928 1.00 0.00 O ATOM 739 ND2 ASN A 31 11.892 -4.596 2.890 1.00 0.00 N ATOM 0 H ASN A 31 11.670 -2.561 0.203 1.00 0.00 H new ATOM 0 HA ASN A 31 13.135 -4.858 -0.180 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.492 -4.098 0.870 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.500 -5.720 0.207 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.338 -4.882 3.762 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.504 -3.657 2.800 1.00 0.00 H new ATOM 746 N SER A 32 10.549 -4.812 -2.256 1.00 0.00 N ATOM 747 CA SER A 32 10.076 -5.320 -3.538 1.00 0.00 C ATOM 748 C SER A 32 11.003 -4.872 -4.663 1.00 0.00 C ATOM 749 O SER A 32 11.200 -5.589 -5.644 1.00 0.00 O ATOM 750 CB SER A 32 8.650 -4.834 -3.808 1.00 0.00 C ATOM 751 OG SER A 32 7.704 -5.601 -3.085 1.00 0.00 O ATOM 0 H SER A 32 9.874 -4.234 -1.755 1.00 0.00 H new ATOM 0 HA SER A 32 10.075 -6.409 -3.499 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.561 -3.784 -3.529 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.436 -4.899 -4.875 1.00 0.00 H new ATOM 0 HG SER A 32 6.801 -5.269 -3.273 1.00 0.00 H new ATOM 757 N PHE A 33 11.575 -3.683 -4.505 1.00 0.00 N ATOM 758 CA PHE A 33 12.489 -3.132 -5.495 1.00 0.00 C ATOM 759 C PHE A 33 13.774 -3.956 -5.552 1.00 0.00 C ATOM 760 O PHE A 33 14.364 -4.135 -6.621 1.00 0.00 O ATOM 761 CB PHE A 33 12.796 -1.663 -5.163 1.00 0.00 C ATOM 762 CG PHE A 33 14.185 -1.218 -5.535 1.00 0.00 C ATOM 763 CD1 PHE A 33 14.463 -0.759 -6.813 1.00 0.00 C ATOM 764 CD2 PHE A 33 15.209 -1.261 -4.604 1.00 0.00 C ATOM 765 CE1 PHE A 33 15.739 -0.350 -7.154 1.00 0.00 C ATOM 766 CE2 PHE A 33 16.487 -0.854 -4.940 1.00 0.00 C ATOM 767 CZ PHE A 33 16.752 -0.398 -6.216 1.00 0.00 C ATOM 0 H PHE A 33 11.420 -3.081 -3.696 1.00 0.00 H new ATOM 0 HA PHE A 33 12.017 -3.175 -6.477 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.074 -1.029 -5.678 1.00 0.00 H new ATOM 0 HB3 PHE A 33 12.652 -1.507 -4.094 1.00 0.00 H new ATOM 0 HD1 PHE A 33 13.675 -0.720 -7.550 1.00 0.00 H new ATOM 0 HD2 PHE A 33 15.007 -1.616 -3.604 1.00 0.00 H new ATOM 0 HE1 PHE A 33 15.944 0.007 -8.153 1.00 0.00 H new ATOM 0 HE2 PHE A 33 17.277 -0.893 -4.205 1.00 0.00 H new ATOM 0 HZ PHE A 33 17.750 -0.079 -6.480 1.00 0.00 H new ATOM 777 N VAL A 34 14.201 -4.462 -4.398 1.00 0.00 N ATOM 778 CA VAL A 34 15.414 -5.266 -4.321 1.00 0.00 C ATOM 779 C VAL A 34 15.348 -6.437 -5.294 1.00 0.00 C ATOM 780 O VAL A 34 16.053 -6.448 -6.300 1.00 0.00 O ATOM 781 CB VAL A 34 15.651 -5.800 -2.893 1.00 0.00 C ATOM 782 CG1 VAL A 34 16.954 -6.583 -2.817 1.00 0.00 C ATOM 783 CG2 VAL A 34 15.650 -4.655 -1.889 1.00 0.00 C ATOM 0 H VAL A 34 13.725 -4.329 -3.506 1.00 0.00 H new ATOM 0 HA VAL A 34 16.247 -4.617 -4.591 1.00 0.00 H new ATOM 0 HB VAL A 34 14.835 -6.478 -2.642 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.100 -6.949 -1.801 1.00 0.00 H new ATOM 0 HG12 VAL A 34 16.912 -7.428 -3.505 1.00 0.00 H new ATOM 0 HG13 VAL A 34 17.785 -5.933 -3.091 1.00 0.00 H new ATOM 0 HG21 VAL A 34 15.818 -5.050 -0.887 1.00 0.00 H new ATOM 0 HG22 VAL A 34 16.443 -3.951 -2.140 1.00 0.00 H new ATOM 0 HG23 VAL A 34 14.688 -4.144 -1.921 1.00 0.00 H new ATOM 793 N SER A 35 14.515 -7.426 -4.990 1.00 0.00 N ATOM 794 CA SER A 35 14.390 -8.593 -5.835 1.00 0.00 C ATOM 795 C SER A 35 14.205 -8.224 -7.287 1.00 0.00 C ATOM 796 O SER A 35 14.957 -8.692 -8.140 1.00 0.00 O ATOM 797 CB SER A 35 13.233 -9.486 -5.364 1.00 0.00 C ATOM 798 OG SER A 35 12.546 -10.068 -6.460 1.00 0.00 O ATOM 0 H SER A 35 13.919 -7.437 -4.163 1.00 0.00 H new ATOM 0 HA SER A 35 15.324 -9.149 -5.751 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.620 -10.273 -4.716 1.00 0.00 H new ATOM 0 HB3 SER A 35 12.536 -8.896 -4.768 1.00 0.00 H new ATOM 0 HG SER A 35 11.817 -10.632 -6.127 1.00 0.00 H new ATOM 804 N GLY A 36 13.238 -7.373 -7.575 1.00 0.00 N ATOM 805 CA GLY A 36 13.043 -6.962 -8.952 1.00 0.00 C ATOM 806 C GLY A 36 14.386 -6.877 -9.645 1.00 0.00 C ATOM 807 O GLY A 36 14.568 -7.368 -10.759 1.00 0.00 O ATOM 0 H GLY A 36 12.594 -6.964 -6.898 1.00 0.00 H new ATOM 0 HA2 GLY A 36 12.399 -7.674 -9.468 1.00 0.00 H new ATOM 0 HA3 GLY A 36 12.541 -5.995 -8.987 1.00 0.00 H new ATOM 811 N VAL A 37 15.339 -6.282 -8.931 1.00 0.00 N ATOM 812 CA VAL A 37 16.696 -6.151 -9.397 1.00 0.00 C ATOM 813 C VAL A 37 17.571 -7.327 -8.950 1.00 0.00 C ATOM 814 O VAL A 37 17.981 -8.160 -9.758 1.00 0.00 O ATOM 815 CB VAL A 37 17.326 -4.831 -8.904 1.00 0.00 C ATOM 816 CG1 VAL A 37 18.733 -4.661 -9.461 1.00 0.00 C ATOM 817 CG2 VAL A 37 16.448 -3.649 -9.287 1.00 0.00 C ATOM 0 H VAL A 37 15.179 -5.878 -8.008 1.00 0.00 H new ATOM 0 HA VAL A 37 16.653 -6.147 -10.486 1.00 0.00 H new ATOM 0 HB VAL A 37 17.397 -4.870 -7.817 1.00 0.00 H new ATOM 0 HG11 VAL A 37 19.157 -3.724 -9.100 1.00 0.00 H new ATOM 0 HG12 VAL A 37 19.357 -5.492 -9.132 1.00 0.00 H new ATOM 0 HG13 VAL A 37 18.694 -4.646 -10.550 1.00 0.00 H new ATOM 0 HG21 VAL A 37 16.906 -2.726 -8.932 1.00 0.00 H new ATOM 0 HG22 VAL A 37 16.344 -3.609 -10.371 1.00 0.00 H new ATOM 0 HG23 VAL A 37 15.464 -3.764 -8.832 1.00 0.00 H new ATOM 827 N ALA A 38 17.883 -7.348 -7.650 1.00 0.00 N ATOM 828 CA ALA A 38 18.744 -8.360 -7.059 1.00 0.00 C ATOM 829 C ALA A 38 18.035 -9.657 -6.693 1.00 0.00 C ATOM 830 O ALA A 38 18.209 -10.694 -7.332 1.00 0.00 O ATOM 831 CB ALA A 38 19.430 -7.796 -5.820 1.00 0.00 C ATOM 0 H ALA A 38 17.541 -6.658 -6.981 1.00 0.00 H new ATOM 0 HA ALA A 38 19.470 -8.616 -7.831 1.00 0.00 H new ATOM 0 HB1 ALA A 38 20.074 -8.559 -5.382 1.00 0.00 H new ATOM 0 HB2 ALA A 38 20.031 -6.931 -6.099 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.676 -7.495 -5.092 1.00 0.00 H new ATOM 837 N SER A 39 17.290 -9.575 -5.601 1.00 0.00 N ATOM 838 CA SER A 39 16.584 -10.707 -5.021 1.00 0.00 C ATOM 839 C SER A 39 15.505 -11.311 -5.930 1.00 0.00 C ATOM 840 O SER A 39 14.752 -12.186 -5.501 1.00 0.00 O ATOM 841 CB SER A 39 16.006 -10.267 -3.680 1.00 0.00 C ATOM 842 OG SER A 39 15.849 -11.368 -2.801 1.00 0.00 O ATOM 0 H SER A 39 17.157 -8.705 -5.085 1.00 0.00 H new ATOM 0 HA SER A 39 17.302 -11.516 -4.887 1.00 0.00 H new ATOM 0 HB2 SER A 39 16.662 -9.526 -3.224 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.041 -9.785 -3.838 1.00 0.00 H new ATOM 0 HG SER A 39 15.442 -12.117 -3.284 1.00 0.00 H new