USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 169 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 1 LYS N :NH3+ -113:sc= 0.12 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.0148) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -6.6! C(o=-6.6!,f=-18!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 37:sc= 0.24 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 18 GLN : amide:sc= -0.364 K(o=-0.36,f=-2.7!) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.325 0.000 0.000 1.00 0.00 N ATOM 2 CA LYS A 1 2.073 0.000 -1.245 1.00 0.00 C ATOM 3 C LYS A 1 2.866 -1.304 -1.359 1.00 0.00 C ATOM 4 O LYS A 1 3.070 -1.999 -0.365 1.00 0.00 O ATOM 5 CB LYS A 1 2.939 1.257 -1.350 1.00 0.00 C ATOM 6 CG LYS A 1 2.971 1.782 -2.787 1.00 0.00 C ATOM 7 CD LYS A 1 4.363 1.617 -3.400 1.00 0.00 C ATOM 8 CE LYS A 1 4.428 2.248 -4.793 1.00 0.00 C ATOM 9 NZ LYS A 1 5.710 1.917 -5.453 1.00 0.00 N ATOM 0 H1 LYS A 1 0.307 -0.042 -0.207 1.00 0.00 H new ATOM 0 H2 LYS A 1 1.597 -0.827 0.569 1.00 0.00 H new ATOM 0 H3 LYS A 1 1.535 0.869 0.531 1.00 0.00 H new ATOM 0 HA LYS A 1 1.394 0.036 -2.097 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.549 2.028 -0.686 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.953 1.033 -1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.238 1.246 -3.390 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.686 2.834 -2.800 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.107 2.081 -2.752 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.612 0.558 -3.465 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.597 1.890 -5.400 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.322 3.330 -4.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 5.737 2.353 -6.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.499 2.280 -4.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 5.796 0.885 -5.546 1.00 0.00 H new ATOM 23 N LYS A 2 3.291 -1.596 -2.580 1.00 0.00 N ATOM 24 CA LYS A 2 4.056 -2.804 -2.836 1.00 0.00 C ATOM 25 C LYS A 2 5.550 -2.479 -2.772 1.00 0.00 C ATOM 26 O LYS A 2 6.030 -1.601 -3.487 1.00 0.00 O ATOM 27 CB LYS A 2 3.623 -3.443 -4.157 1.00 0.00 C ATOM 28 CG LYS A 2 4.102 -2.614 -5.351 1.00 0.00 C ATOM 29 CD LYS A 2 3.195 -2.826 -6.565 1.00 0.00 C ATOM 30 CE LYS A 2 2.280 -1.620 -6.783 1.00 0.00 C ATOM 31 NZ LYS A 2 1.293 -1.513 -5.685 1.00 0.00 N ATOM 0 H LYS A 2 3.120 -1.017 -3.402 1.00 0.00 H new ATOM 0 HA LYS A 2 3.857 -3.550 -2.067 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.027 -4.453 -4.226 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.537 -3.531 -4.183 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.116 -1.558 -5.083 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.125 -2.892 -5.604 1.00 0.00 H new ATOM 0 HD2 LYS A 2 3.804 -2.990 -7.454 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.592 -3.723 -6.421 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.876 -0.709 -6.834 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.762 -1.717 -7.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.498 -0.916 -5.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 0.941 -2.461 -5.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.746 -1.087 -4.851 1.00 0.00 H new ATOM 45 N ALA A 3 6.244 -3.205 -1.907 1.00 0.00 N ATOM 46 CA ALA A 3 7.674 -3.006 -1.740 1.00 0.00 C ATOM 47 C ALA A 3 8.397 -4.340 -1.935 1.00 0.00 C ATOM 48 O ALA A 3 7.795 -5.403 -1.791 1.00 0.00 O ATOM 49 CB ALA A 3 7.946 -2.390 -0.366 1.00 0.00 C ATOM 0 H ALA A 3 5.842 -3.932 -1.315 1.00 0.00 H new ATOM 0 HA ALA A 3 8.055 -2.313 -2.490 1.00 0.00 H new ATOM 0 HB1 ALA A 3 9.018 -2.241 -0.240 1.00 0.00 H new ATOM 0 HB2 ALA A 3 7.434 -1.431 -0.290 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.579 -3.060 0.412 1.00 0.00 H new ATOM 55 N VAL A 4 9.678 -4.240 -2.259 1.00 0.00 N ATOM 56 CA VAL A 4 10.489 -5.426 -2.475 1.00 0.00 C ATOM 57 C VAL A 4 11.021 -5.926 -1.131 1.00 0.00 C ATOM 58 O VAL A 4 10.970 -5.209 -0.133 1.00 0.00 O ATOM 59 CB VAL A 4 11.600 -5.123 -3.483 1.00 0.00 C ATOM 60 CG1 VAL A 4 12.384 -3.874 -3.076 1.00 0.00 C ATOM 61 CG2 VAL A 4 12.532 -6.325 -3.649 1.00 0.00 C ATOM 0 H VAL A 4 10.174 -3.356 -2.377 1.00 0.00 H new ATOM 0 HA VAL A 4 9.888 -6.227 -2.905 1.00 0.00 H new ATOM 0 HB VAL A 4 11.132 -4.925 -4.448 1.00 0.00 H new ATOM 0 HG11 VAL A 4 13.167 -3.681 -3.809 1.00 0.00 H new ATOM 0 HG12 VAL A 4 11.709 -3.019 -3.032 1.00 0.00 H new ATOM 0 HG13 VAL A 4 12.835 -4.031 -2.096 1.00 0.00 H new ATOM 0 HG21 VAL A 4 13.312 -6.083 -4.371 1.00 0.00 H new ATOM 0 HG22 VAL A 4 12.988 -6.567 -2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 4 11.961 -7.182 -4.006 1.00 0.00 H new ATOM 71 N ILE A 5 11.520 -7.154 -1.148 1.00 0.00 N ATOM 72 CA ILE A 5 12.061 -7.758 0.057 1.00 0.00 C ATOM 73 C ILE A 5 13.233 -8.669 -0.316 1.00 0.00 C ATOM 74 O ILE A 5 13.095 -9.547 -1.167 1.00 0.00 O ATOM 75 CB ILE A 5 10.957 -8.468 0.843 1.00 0.00 C ATOM 76 CG1 ILE A 5 9.598 -7.808 0.598 1.00 0.00 C ATOM 77 CG2 ILE A 5 11.300 -8.536 2.332 1.00 0.00 C ATOM 78 CD1 ILE A 5 9.064 -8.152 -0.794 1.00 0.00 C ATOM 0 H ILE A 5 11.561 -7.746 -1.977 1.00 0.00 H new ATOM 0 HA ILE A 5 12.453 -6.990 0.725 1.00 0.00 H new ATOM 0 HB ILE A 5 10.887 -9.494 0.482 1.00 0.00 H new ATOM 0 HG12 ILE A 5 8.887 -8.138 1.356 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.692 -6.727 0.698 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.499 -9.045 2.867 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.232 -9.085 2.466 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.414 -7.526 2.726 1.00 0.00 H new ATOM 0 HD11 ILE A 5 8.097 -7.670 -0.942 1.00 0.00 H new ATOM 0 HD12 ILE A 5 9.765 -7.799 -1.550 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.949 -9.232 -0.883 1.00 0.00 H new ATOM 90 N ASN A 6 14.359 -8.429 0.339 1.00 0.00 N ATOM 91 CA ASN A 6 15.554 -9.216 0.087 1.00 0.00 C ATOM 92 C ASN A 6 16.044 -9.826 1.402 1.00 0.00 C ATOM 93 O ASN A 6 16.212 -9.119 2.394 1.00 0.00 O ATOM 94 CB ASN A 6 16.678 -8.346 -0.479 1.00 0.00 C ATOM 95 CG ASN A 6 17.084 -8.816 -1.877 1.00 0.00 C ATOM 96 OD1 ASN A 6 16.364 -8.655 -2.848 1.00 0.00 O ATOM 97 ND2 ASN A 6 18.276 -9.405 -1.925 1.00 0.00 N ATOM 0 H ASN A 6 14.469 -7.700 1.044 1.00 0.00 H new ATOM 0 HA ASN A 6 15.301 -9.992 -0.636 1.00 0.00 H new ATOM 0 HB2 ASN A 6 16.352 -7.307 -0.521 1.00 0.00 H new ATOM 0 HB3 ASN A 6 17.541 -8.383 0.186 1.00 0.00 H new ATOM 0 HD21 ASN A 6 18.637 -9.754 -2.813 1.00 0.00 H new ATOM 0 HD22 ASN A 6 18.829 -9.508 -1.074 1.00 0.00 H new ATOM 104 N GLY A 7 16.261 -11.133 1.366 1.00 0.00 N ATOM 105 CA GLY A 7 16.729 -11.846 2.543 1.00 0.00 C ATOM 106 C GLY A 7 17.007 -13.315 2.219 1.00 0.00 C ATOM 107 O GLY A 7 16.105 -14.150 2.279 1.00 0.00 O ATOM 0 H GLY A 7 16.122 -11.716 0.541 1.00 0.00 H new ATOM 0 HA2 GLY A 7 17.636 -11.375 2.921 1.00 0.00 H new ATOM 0 HA3 GLY A 7 15.982 -11.779 3.334 1.00 0.00 H new ATOM 111 N GLU A 8 18.259 -13.587 1.881 1.00 0.00 N ATOM 112 CA GLU A 8 18.667 -14.941 1.548 1.00 0.00 C ATOM 113 C GLU A 8 19.076 -15.699 2.812 1.00 0.00 C ATOM 114 O GLU A 8 20.015 -15.304 3.501 1.00 0.00 O ATOM 115 CB GLU A 8 19.802 -14.935 0.521 1.00 0.00 C ATOM 116 CG GLU A 8 19.713 -16.152 -0.401 1.00 0.00 C ATOM 117 CD GLU A 8 20.663 -16.007 -1.593 1.00 0.00 C ATOM 118 OE1 GLU A 8 21.841 -15.666 -1.409 1.00 0.00 O ATOM 119 OE2 GLU A 8 20.137 -16.263 -2.743 1.00 0.00 O ATOM 0 H GLU A 8 19.004 -12.892 1.831 1.00 0.00 H new ATOM 0 HA GLU A 8 17.817 -15.455 1.099 1.00 0.00 H new ATOM 0 HB2 GLU A 8 19.756 -14.021 -0.072 1.00 0.00 H new ATOM 0 HB3 GLU A 8 20.763 -14.934 1.036 1.00 0.00 H new ATOM 0 HG2 GLU A 8 19.960 -17.055 0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 8 18.690 -16.268 -0.759 1.00 0.00 H new ATOM 127 N GLN A 9 18.350 -16.775 3.079 1.00 0.00 N ATOM 128 CA GLN A 9 18.625 -17.592 4.249 1.00 0.00 C ATOM 129 C GLN A 9 17.770 -18.860 4.224 1.00 0.00 C ATOM 130 O GLN A 9 16.549 -18.788 4.096 1.00 0.00 O ATOM 131 CB GLN A 9 18.394 -16.800 5.538 1.00 0.00 C ATOM 132 CG GLN A 9 18.103 -17.737 6.712 1.00 0.00 C ATOM 133 CD GLN A 9 19.302 -18.642 7.002 1.00 0.00 C ATOM 134 OE1 GLN A 9 19.315 -19.819 6.682 1.00 0.00 O ATOM 135 NE2 GLN A 9 20.304 -18.029 7.624 1.00 0.00 N ATOM 0 H GLN A 9 17.572 -17.100 2.505 1.00 0.00 H new ATOM 0 HA GLN A 9 19.675 -17.885 4.225 1.00 0.00 H new ATOM 0 HB2 GLN A 9 19.273 -16.195 5.760 1.00 0.00 H new ATOM 0 HB3 GLN A 9 17.560 -16.112 5.402 1.00 0.00 H new ATOM 0 HG2 GLN A 9 17.863 -17.151 7.599 1.00 0.00 H new ATOM 0 HG3 GLN A 9 17.228 -18.347 6.487 1.00 0.00 H new ATOM 0 HE21 GLN A 9 20.227 -17.040 7.863 1.00 0.00 H new ATOM 0 HE22 GLN A 9 21.150 -18.547 7.862 1.00 0.00 H new ATOM 144 N ILE A 10 18.446 -19.993 4.348 1.00 0.00 N ATOM 145 CA ILE A 10 17.763 -21.276 4.341 1.00 0.00 C ATOM 146 C ILE A 10 17.773 -21.862 5.754 1.00 0.00 C ATOM 147 O ILE A 10 18.301 -22.951 5.975 1.00 0.00 O ATOM 148 CB ILE A 10 18.373 -22.202 3.287 1.00 0.00 C ATOM 149 CG1 ILE A 10 19.693 -21.636 2.758 1.00 0.00 C ATOM 150 CG2 ILE A 10 17.377 -22.483 2.161 1.00 0.00 C ATOM 151 CD1 ILE A 10 20.282 -22.541 1.674 1.00 0.00 C ATOM 0 H ILE A 10 19.459 -20.049 4.454 1.00 0.00 H new ATOM 0 HA ILE A 10 16.719 -21.150 4.055 1.00 0.00 H new ATOM 0 HB ILE A 10 18.599 -23.157 3.761 1.00 0.00 H new ATOM 0 HG12 ILE A 10 19.528 -20.637 2.353 1.00 0.00 H new ATOM 0 HG13 ILE A 10 20.404 -21.534 3.578 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.836 -23.144 1.426 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.488 -22.961 2.573 1.00 0.00 H new ATOM 0 HG23 ILE A 10 17.096 -21.545 1.681 1.00 0.00 H new ATOM 0 HD11 ILE A 10 21.219 -22.116 1.315 1.00 0.00 H new ATOM 0 HD12 ILE A 10 20.468 -23.532 2.089 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.579 -22.621 0.845 1.00 0.00 H new ATOM 163 N ARG A 11 17.183 -21.114 6.675 1.00 0.00 N ATOM 164 CA ARG A 11 17.117 -21.545 8.061 1.00 0.00 C ATOM 165 C ARG A 11 15.852 -22.371 8.300 1.00 0.00 C ATOM 166 O ARG A 11 15.233 -22.273 9.359 1.00 0.00 O ATOM 167 CB ARG A 11 17.123 -20.346 9.012 1.00 0.00 C ATOM 168 CG ARG A 11 15.881 -19.477 8.806 1.00 0.00 C ATOM 169 CD ARG A 11 15.109 -19.305 10.116 1.00 0.00 C ATOM 170 NE ARG A 11 13.834 -18.597 9.863 1.00 0.00 N ATOM 171 CZ ARG A 11 13.721 -17.266 9.760 1.00 0.00 C ATOM 172 NH1 ARG A 11 14.806 -16.490 9.888 1.00 0.00 N ATOM 173 NH2 ARG A 11 12.524 -16.711 9.529 1.00 0.00 N ATOM 0 H ARG A 11 16.746 -20.211 6.488 1.00 0.00 H new ATOM 0 HA ARG A 11 17.997 -22.156 8.260 1.00 0.00 H new ATOM 0 HB2 ARG A 11 17.160 -20.696 10.044 1.00 0.00 H new ATOM 0 HB3 ARG A 11 18.020 -19.750 8.846 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.176 -18.500 8.422 1.00 0.00 H new ATOM 0 HG3 ARG A 11 15.235 -19.932 8.056 1.00 0.00 H new ATOM 0 HD2 ARG A 11 14.911 -20.280 10.562 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.710 -18.744 10.831 1.00 0.00 H new ATOM 0 HE ARG A 11 12.988 -19.158 9.761 1.00 0.00 H new ATOM 0 HH11 ARG A 11 15.717 -16.913 10.064 1.00 0.00 H new ATOM 0 HH12 ARG A 11 14.720 -15.477 9.810 1.00 0.00 H new ATOM 0 HH21 ARG A 11 11.698 -17.302 9.431 1.00 0.00 H new ATOM 0 HH22 ARG A 11 12.438 -15.698 9.451 1.00 0.00 H new ATOM 187 N SER A 12 15.504 -23.165 7.299 1.00 0.00 N ATOM 188 CA SER A 12 14.323 -24.008 7.387 1.00 0.00 C ATOM 189 C SER A 12 14.696 -25.372 7.971 1.00 0.00 C ATOM 190 O SER A 12 15.876 -25.688 8.114 1.00 0.00 O ATOM 191 CB SER A 12 13.665 -24.179 6.016 1.00 0.00 C ATOM 192 OG SER A 12 12.243 -24.119 6.095 1.00 0.00 O ATOM 0 H SER A 12 16.019 -23.243 6.422 1.00 0.00 H new ATOM 0 HA SER A 12 13.604 -23.522 8.047 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.024 -23.401 5.342 1.00 0.00 H new ATOM 0 HB3 SER A 12 13.964 -25.135 5.587 1.00 0.00 H new ATOM 0 HG SER A 12 11.861 -24.231 5.200 1.00 0.00 H new ATOM 198 N ILE A 13 13.667 -26.143 8.293 1.00 0.00 N ATOM 199 CA ILE A 13 13.872 -27.465 8.859 1.00 0.00 C ATOM 200 C ILE A 13 14.864 -28.240 7.988 1.00 0.00 C ATOM 201 O ILE A 13 15.986 -28.512 8.411 1.00 0.00 O ATOM 202 CB ILE A 13 12.533 -28.180 9.050 1.00 0.00 C ATOM 203 CG1 ILE A 13 11.654 -27.438 10.059 1.00 0.00 C ATOM 204 CG2 ILE A 13 12.743 -29.644 9.441 1.00 0.00 C ATOM 205 CD1 ILE A 13 10.210 -27.344 9.564 1.00 0.00 C ATOM 0 H ILE A 13 12.690 -25.877 8.173 1.00 0.00 H new ATOM 0 HA ILE A 13 14.311 -27.389 9.854 1.00 0.00 H new ATOM 0 HB ILE A 13 12.005 -28.174 8.097 1.00 0.00 H new ATOM 0 HG12 ILE A 13 11.680 -27.955 11.018 1.00 0.00 H new ATOM 0 HG13 ILE A 13 12.051 -26.437 10.225 1.00 0.00 H new ATOM 0 HG21 ILE A 13 11.775 -30.128 9.570 1.00 0.00 H new ATOM 0 HG22 ILE A 13 13.302 -30.154 8.656 1.00 0.00 H new ATOM 0 HG23 ILE A 13 13.302 -29.694 10.375 1.00 0.00 H new ATOM 0 HD11 ILE A 13 9.607 -26.812 10.300 1.00 0.00 H new ATOM 0 HD12 ILE A 13 10.184 -26.806 8.617 1.00 0.00 H new ATOM 0 HD13 ILE A 13 9.808 -28.347 9.422 1.00 0.00 H new ATOM 217 N SER A 14 14.413 -28.573 6.788 1.00 0.00 N ATOM 218 CA SER A 14 15.246 -29.311 5.854 1.00 0.00 C ATOM 219 C SER A 14 14.737 -29.107 4.425 1.00 0.00 C ATOM 220 O SER A 14 13.556 -28.834 4.216 1.00 0.00 O ATOM 221 CB SER A 14 15.275 -30.801 6.200 1.00 0.00 C ATOM 222 OG SER A 14 16.399 -31.139 7.009 1.00 0.00 O ATOM 0 H SER A 14 13.481 -28.345 6.441 1.00 0.00 H new ATOM 0 HA SER A 14 16.264 -28.929 5.928 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.357 -31.070 6.724 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.301 -31.386 5.281 1.00 0.00 H new ATOM 0 HG SER A 14 16.578 -30.412 7.641 1.00 0.00 H new ATOM 228 N ASP A 15 15.654 -29.249 3.479 1.00 0.00 N ATOM 229 CA ASP A 15 15.313 -29.084 2.076 1.00 0.00 C ATOM 230 C ASP A 15 15.774 -30.317 1.295 1.00 0.00 C ATOM 231 O ASP A 15 15.960 -30.253 0.081 1.00 0.00 O ATOM 232 CB ASP A 15 16.010 -27.860 1.480 1.00 0.00 C ATOM 233 CG ASP A 15 15.076 -26.718 1.074 1.00 0.00 C ATOM 234 OD1 ASP A 15 14.019 -26.508 1.688 1.00 0.00 O ATOM 235 OD2 ASP A 15 15.476 -26.017 0.068 1.00 0.00 O ATOM 0 H ASP A 15 16.632 -29.476 3.656 1.00 0.00 H new ATOM 0 HA ASP A 15 14.233 -28.955 2.005 1.00 0.00 H new ATOM 0 HB2 ASP A 15 16.729 -27.481 2.206 1.00 0.00 H new ATOM 0 HB3 ASP A 15 16.577 -28.174 0.604 1.00 0.00 H new ATOM 241 N LEU A 16 15.944 -31.410 2.025 1.00 0.00 N ATOM 242 CA LEU A 16 16.379 -32.655 1.416 1.00 0.00 C ATOM 243 C LEU A 16 15.701 -32.817 0.054 1.00 0.00 C ATOM 244 O LEU A 16 16.373 -32.938 -0.968 1.00 0.00 O ATOM 245 CB LEU A 16 16.138 -33.830 2.367 1.00 0.00 C ATOM 246 CG LEU A 16 17.381 -34.415 3.038 1.00 0.00 C ATOM 247 CD1 LEU A 16 18.324 -35.033 2.003 1.00 0.00 C ATOM 248 CD2 LEU A 16 18.085 -33.365 3.900 1.00 0.00 C ATOM 0 H LEU A 16 15.788 -31.459 3.032 1.00 0.00 H new ATOM 0 HA LEU A 16 17.454 -32.635 1.236 1.00 0.00 H new ATOM 0 HB2 LEU A 16 15.448 -33.506 3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 16 15.641 -34.625 1.811 1.00 0.00 H new ATOM 0 HG LEU A 16 17.063 -35.217 3.704 1.00 0.00 H new ATOM 0 HD11 LEU A 16 19.200 -35.442 2.507 1.00 0.00 H new ATOM 0 HD12 LEU A 16 17.807 -35.831 1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 16 18.638 -34.267 1.294 1.00 0.00 H new ATOM 0 HD21 LEU A 16 18.966 -33.807 4.366 1.00 0.00 H new ATOM 0 HD22 LEU A 16 18.388 -32.525 3.275 1.00 0.00 H new ATOM 0 HD23 LEU A 16 17.403 -33.013 4.674 1.00 0.00 H new ATOM 260 N HIS A 17 14.376 -32.813 0.085 1.00 0.00 N ATOM 261 CA HIS A 17 13.599 -32.958 -1.134 1.00 0.00 C ATOM 262 C HIS A 17 12.963 -31.615 -1.500 1.00 0.00 C ATOM 263 O HIS A 17 11.883 -31.576 -2.088 1.00 0.00 O ATOM 264 CB HIS A 17 12.571 -34.082 -0.993 1.00 0.00 C ATOM 265 CG HIS A 17 12.914 -35.330 -1.771 1.00 0.00 C ATOM 266 ND1 HIS A 17 14.164 -35.921 -1.726 1.00 0.00 N ATOM 267 CD2 HIS A 17 12.158 -36.092 -2.613 1.00 0.00 C ATOM 268 CE1 HIS A 17 14.150 -36.990 -2.510 1.00 0.00 C ATOM 269 NE2 HIS A 17 12.906 -37.093 -3.059 1.00 0.00 N ATOM 0 H HIS A 17 13.821 -32.712 0.935 1.00 0.00 H new ATOM 0 HA HIS A 17 14.255 -33.246 -1.955 1.00 0.00 H new ATOM 0 HB2 HIS A 17 12.472 -34.339 0.062 1.00 0.00 H new ATOM 0 HB3 HIS A 17 11.599 -33.715 -1.324 1.00 0.00 H new ATOM 0 HD2 HIS A 17 11.125 -35.911 -2.873 1.00 0.00 H new ATOM 0 HE1 HIS A 17 14.978 -37.661 -2.683 1.00 0.00 H new ATOM 0 HE2 HIS A 17 12.601 -37.820 -3.706 1.00 0.00 H new ATOM 277 N GLN A 18 13.659 -30.549 -1.136 1.00 0.00 N ATOM 278 CA GLN A 18 13.176 -29.208 -1.418 1.00 0.00 C ATOM 279 C GLN A 18 14.322 -28.324 -1.915 1.00 0.00 C ATOM 280 O GLN A 18 15.470 -28.504 -1.510 1.00 0.00 O ATOM 281 CB GLN A 18 12.506 -28.596 -0.187 1.00 0.00 C ATOM 282 CG GLN A 18 10.989 -28.515 -0.371 1.00 0.00 C ATOM 283 CD GLN A 18 10.558 -27.098 -0.754 1.00 0.00 C ATOM 284 OE1 GLN A 18 11.294 -26.136 -0.607 1.00 0.00 O ATOM 285 NE2 GLN A 18 9.327 -27.022 -1.252 1.00 0.00 N ATOM 0 H GLN A 18 14.554 -30.586 -0.648 1.00 0.00 H new ATOM 0 HA GLN A 18 12.425 -29.272 -2.205 1.00 0.00 H new ATOM 0 HB2 GLN A 18 12.738 -29.196 0.693 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.908 -27.599 -0.008 1.00 0.00 H new ATOM 0 HG2 GLN A 18 10.675 -29.216 -1.144 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.491 -28.814 0.551 1.00 0.00 H new ATOM 0 HE21 GLN A 18 8.763 -27.866 -1.349 1.00 0.00 H new ATOM 0 HE22 GLN A 18 8.947 -26.119 -1.537 1.00 0.00 H new ATOM 294 N THR A 19 13.971 -27.388 -2.784 1.00 0.00 N ATOM 295 CA THR A 19 14.956 -26.476 -3.340 1.00 0.00 C ATOM 296 C THR A 19 14.484 -25.028 -3.195 1.00 0.00 C ATOM 297 O THR A 19 13.284 -24.766 -3.136 1.00 0.00 O ATOM 298 CB THR A 19 15.217 -26.888 -4.790 1.00 0.00 C ATOM 299 OG1 THR A 19 13.914 -27.038 -5.348 1.00 0.00 O ATOM 300 CG2 THR A 19 15.833 -28.284 -4.901 1.00 0.00 C ATOM 0 H THR A 19 13.018 -27.241 -3.117 1.00 0.00 H new ATOM 0 HA THR A 19 15.899 -26.533 -2.796 1.00 0.00 H new ATOM 0 HB THR A 19 15.880 -26.161 -5.260 1.00 0.00 H new ATOM 0 HG1 THR A 19 13.989 -27.303 -6.289 1.00 0.00 H new ATOM 0 HG21 THR A 19 15.998 -28.527 -5.951 1.00 0.00 H new ATOM 0 HG22 THR A 19 16.785 -28.305 -4.370 1.00 0.00 H new ATOM 0 HG23 THR A 19 15.156 -29.016 -4.461 1.00 0.00 H new ATOM 308 N LEU A 20 15.453 -24.125 -3.143 1.00 0.00 N ATOM 309 CA LEU A 20 15.151 -22.711 -3.006 1.00 0.00 C ATOM 310 C LEU A 20 14.160 -22.514 -1.858 1.00 0.00 C ATOM 311 O LEU A 20 12.948 -22.513 -2.072 1.00 0.00 O ATOM 312 CB LEU A 20 14.671 -22.134 -4.339 1.00 0.00 C ATOM 313 CG LEU A 20 13.966 -20.778 -4.269 1.00 0.00 C ATOM 314 CD1 LEU A 20 14.980 -19.641 -4.124 1.00 0.00 C ATOM 315 CD2 LEU A 20 13.045 -20.575 -5.473 1.00 0.00 C ATOM 0 H LEU A 20 16.448 -24.346 -3.193 1.00 0.00 H new ATOM 0 HA LEU A 20 16.051 -22.153 -2.749 1.00 0.00 H new ATOM 0 HB2 LEU A 20 15.531 -22.040 -5.002 1.00 0.00 H new ATOM 0 HB3 LEU A 20 13.991 -22.851 -4.799 1.00 0.00 H new ATOM 0 HG LEU A 20 13.337 -20.765 -3.379 1.00 0.00 H new ATOM 0 HD11 LEU A 20 14.453 -18.688 -4.076 1.00 0.00 H new ATOM 0 HD12 LEU A 20 15.557 -19.783 -3.210 1.00 0.00 H new ATOM 0 HD13 LEU A 20 15.652 -19.642 -4.982 1.00 0.00 H new ATOM 0 HD21 LEU A 20 12.557 -19.603 -5.398 1.00 0.00 H new ATOM 0 HD22 LEU A 20 13.632 -20.616 -6.391 1.00 0.00 H new ATOM 0 HD23 LEU A 20 12.289 -21.360 -5.490 1.00 0.00 H new TER 327 LEU A 20