USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 206 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 GLY N :NH3+ -121:sc= 0.0803 (180deg=0) USER MOD Single : A 3 ASN : amide:sc=-0.00793 K(o=-0.0079,f=-0.94) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 21 ASN : amide:sc= 1.1 K(o=1.1,f=0) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -0.127 F(o=-0.63,f=-0.13) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0366 F(o=-1.1,f=-0.037) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.202 0.828 -2.009 1.00 21.41 N ATOM 2 CA GLY A 1 2.876 0.412 -1.592 1.00 32.04 C ATOM 3 C GLY A 1 2.368 -0.780 -2.378 1.00 34.11 C ATOM 4 O GLY A 1 3.072 -1.313 -3.237 1.00 12.13 O ATOM 0 H1 GLY A 1 4.852 0.779 -1.199 1.00 21.41 H new ATOM 0 H2 GLY A 1 4.542 0.199 -2.764 1.00 21.41 H new ATOM 0 H3 GLY A 1 4.164 1.805 -2.363 1.00 21.41 H new ATOM 0 HA2 GLY A 1 2.894 0.163 -0.531 1.00 32.04 H new ATOM 0 HA3 GLY A 1 2.183 1.245 -1.712 1.00 32.04 H new ATOM 8 N LEU A 2 1.143 -1.202 -2.084 1.00 54.22 N ATOM 9 CA LEU A 2 0.541 -2.340 -2.769 1.00 74.52 C ATOM 10 C LEU A 2 0.490 -2.105 -4.275 1.00 72.24 C ATOM 11 O LEU A 2 -0.290 -1.286 -4.759 1.00 43.15 O ATOM 12 CB LEU A 2 -0.869 -2.596 -2.234 1.00 13.25 C ATOM 13 CG LEU A 2 -1.549 -3.878 -2.717 1.00 1.54 C ATOM 14 CD1 LEU A 2 -0.647 -5.080 -2.485 1.00 11.14 C ATOM 15 CD2 LEU A 2 -2.886 -4.069 -2.016 1.00 53.42 C ATOM 0 H LEU A 2 0.547 -0.773 -1.376 1.00 54.22 H new ATOM 0 HA LEU A 2 1.160 -3.216 -2.577 1.00 74.52 H new ATOM 0 HB2 LEU A 2 -0.824 -2.621 -1.145 1.00 13.25 H new ATOM 0 HB3 LEU A 2 -1.499 -1.749 -2.508 1.00 13.25 H new ATOM 0 HG LEU A 2 -1.732 -3.788 -3.788 1.00 1.54 H new ATOM 0 HD11 LEU A 2 -1.147 -5.983 -2.835 1.00 11.14 H new ATOM 0 HD12 LEU A 2 0.286 -4.946 -3.033 1.00 11.14 H new ATOM 0 HD13 LEU A 2 -0.432 -5.173 -1.421 1.00 11.14 H new ATOM 0 HD21 LEU A 2 -3.356 -4.986 -2.372 1.00 53.42 H new ATOM 0 HD22 LEU A 2 -2.726 -4.137 -0.940 1.00 53.42 H new ATOM 0 HD23 LEU A 2 -3.535 -3.221 -2.233 1.00 53.42 H new ATOM 27 N ASN A 3 1.325 -2.831 -5.011 1.00 62.40 N ATOM 28 CA ASN A 3 1.374 -2.703 -6.463 1.00 3.11 C ATOM 29 C ASN A 3 -0.020 -2.834 -7.068 1.00 50.21 C ATOM 30 O ASN A 3 -0.332 -2.200 -8.076 1.00 34.22 O ATOM 31 CB ASN A 3 2.303 -3.763 -7.059 1.00 34.45 C ATOM 32 CG ASN A 3 3.753 -3.545 -6.672 1.00 52.05 C ATOM 33 OD1 ASN A 3 4.178 -2.416 -6.425 1.00 34.32 O ATOM 34 ND2 ASN A 3 4.520 -4.627 -6.620 1.00 23.41 N ATOM 0 H ASN A 3 1.977 -3.514 -4.626 1.00 62.40 H new ATOM 0 HA ASN A 3 1.763 -1.713 -6.702 1.00 3.11 H new ATOM 0 HB2 ASN A 3 1.985 -4.750 -6.724 1.00 34.45 H new ATOM 0 HB3 ASN A 3 2.214 -3.751 -8.145 1.00 34.45 H new ATOM 0 HD21 ASN A 3 5.505 -4.543 -6.367 1.00 23.41 H new ATOM 0 HD22 ASN A 3 4.125 -5.543 -6.833 1.00 23.41 H new ATOM 41 N ALA A 4 -0.854 -3.660 -6.445 1.00 52.04 N ATOM 42 CA ALA A 4 -2.216 -3.872 -6.920 1.00 62.15 C ATOM 43 C ALA A 4 -3.049 -2.603 -6.783 1.00 13.41 C ATOM 44 O ALA A 4 -3.756 -2.208 -7.711 1.00 75.22 O ATOM 45 CB ALA A 4 -2.867 -5.018 -6.161 1.00 32.30 C ATOM 0 H ALA A 4 -0.610 -4.193 -5.610 1.00 52.04 H new ATOM 0 HA ALA A 4 -2.169 -4.132 -7.978 1.00 62.15 H new ATOM 0 HB1 ALA A 4 -3.884 -5.165 -6.526 1.00 32.30 H new ATOM 0 HB2 ALA A 4 -2.291 -5.930 -6.315 1.00 32.30 H new ATOM 0 HB3 ALA A 4 -2.894 -4.781 -5.097 1.00 32.30 H new ATOM 51 N LEU A 5 -2.963 -1.967 -5.620 1.00 4.32 N ATOM 52 CA LEU A 5 -3.710 -0.741 -5.360 1.00 42.04 C ATOM 53 C LEU A 5 -3.246 0.384 -6.280 1.00 13.31 C ATOM 54 O LEU A 5 -4.055 1.169 -6.775 1.00 52.14 O ATOM 55 CB LEU A 5 -3.546 -0.320 -3.899 1.00 35.53 C ATOM 56 CG LEU A 5 -4.385 -1.094 -2.880 1.00 41.32 C ATOM 57 CD1 LEU A 5 -3.886 -0.830 -1.468 1.00 22.20 C ATOM 58 CD2 LEU A 5 -5.855 -0.721 -3.007 1.00 2.04 C ATOM 0 H LEU A 5 -2.383 -2.280 -4.841 1.00 4.32 H new ATOM 0 HA LEU A 5 -4.764 -0.938 -5.559 1.00 42.04 H new ATOM 0 HB2 LEU A 5 -2.495 -0.423 -3.628 1.00 35.53 H new ATOM 0 HB3 LEU A 5 -3.795 0.738 -3.816 1.00 35.53 H new ATOM 0 HG LEU A 5 -4.282 -2.159 -3.086 1.00 41.32 H new ATOM 0 HD11 LEU A 5 -4.494 -1.389 -0.757 1.00 22.20 H new ATOM 0 HD12 LEU A 5 -2.847 -1.147 -1.384 1.00 22.20 H new ATOM 0 HD13 LEU A 5 -3.959 0.235 -1.250 1.00 22.20 H new ATOM 0 HD21 LEU A 5 -6.437 -1.281 -2.275 1.00 2.04 H new ATOM 0 HD22 LEU A 5 -5.976 0.347 -2.827 1.00 2.04 H new ATOM 0 HD23 LEU A 5 -6.206 -0.962 -4.010 1.00 2.04 H new ATOM 70 N LYS A 6 -1.939 0.456 -6.506 1.00 1.11 N ATOM 71 CA LYS A 6 -1.366 1.482 -7.369 1.00 13.52 C ATOM 72 C LYS A 6 -1.623 1.163 -8.838 1.00 52.41 C ATOM 73 O LYS A 6 -1.684 2.062 -9.678 1.00 22.31 O ATOM 74 CB LYS A 6 0.138 1.607 -7.119 1.00 3.15 C ATOM 75 CG LYS A 6 0.497 1.811 -5.657 1.00 30.43 C ATOM 76 CD LYS A 6 -0.217 3.017 -5.070 1.00 43.12 C ATOM 77 CE LYS A 6 0.168 4.298 -5.794 1.00 54.33 C ATOM 78 NZ LYS A 6 -0.323 5.508 -5.078 1.00 42.53 N ATOM 0 H LYS A 6 -1.256 -0.185 -6.103 1.00 1.11 H new ATOM 0 HA LYS A 6 -1.847 2.431 -7.132 1.00 13.52 H new ATOM 0 HB2 LYS A 6 0.634 0.708 -7.484 1.00 3.15 H new ATOM 0 HB3 LYS A 6 0.526 2.444 -7.700 1.00 3.15 H new ATOM 0 HG2 LYS A 6 0.233 0.919 -5.089 1.00 30.43 H new ATOM 0 HG3 LYS A 6 1.575 1.943 -5.561 1.00 30.43 H new ATOM 0 HD2 LYS A 6 -1.295 2.871 -5.135 1.00 43.12 H new ATOM 0 HD3 LYS A 6 0.029 3.108 -4.012 1.00 43.12 H new ATOM 0 HE2 LYS A 6 1.252 4.348 -5.891 1.00 54.33 H new ATOM 0 HE3 LYS A 6 -0.242 4.282 -6.804 1.00 54.33 H new ATOM 0 HZ1 LYS A 6 -0.041 6.360 -5.603 1.00 42.53 H new ATOM 0 HZ2 LYS A 6 -1.360 5.473 -5.007 1.00 42.53 H new ATOM 0 HZ3 LYS A 6 0.088 5.537 -4.123 1.00 42.53 H new ATOM 92 N LYS A 7 -1.775 -0.121 -9.142 1.00 72.11 N ATOM 93 CA LYS A 7 -2.029 -0.559 -10.509 1.00 63.44 C ATOM 94 C LYS A 7 -3.509 -0.436 -10.855 1.00 13.22 C ATOM 95 O LYS A 7 -3.874 -0.276 -12.020 1.00 10.34 O ATOM 96 CB LYS A 7 -1.570 -2.007 -10.696 1.00 62.40 C ATOM 97 CG LYS A 7 -0.081 -2.144 -10.964 1.00 1.23 C ATOM 98 CD LYS A 7 0.270 -1.738 -12.385 1.00 54.43 C ATOM 99 CE LYS A 7 1.765 -1.510 -12.547 1.00 73.14 C ATOM 100 NZ LYS A 7 2.500 -2.787 -12.762 1.00 21.13 N ATOM 0 H LYS A 7 -1.727 -0.877 -8.459 1.00 72.11 H new ATOM 0 HA LYS A 7 -1.462 0.086 -11.181 1.00 63.44 H new ATOM 0 HB2 LYS A 7 -1.824 -2.578 -9.803 1.00 62.40 H new ATOM 0 HB3 LYS A 7 -2.122 -2.450 -11.525 1.00 62.40 H new ATOM 0 HG2 LYS A 7 0.475 -1.525 -10.260 1.00 1.23 H new ATOM 0 HG3 LYS A 7 0.227 -3.176 -10.793 1.00 1.23 H new ATOM 0 HD2 LYS A 7 -0.058 -2.513 -13.077 1.00 54.43 H new ATOM 0 HD3 LYS A 7 -0.268 -0.827 -12.648 1.00 54.43 H new ATOM 0 HE2 LYS A 7 1.941 -0.843 -13.391 1.00 73.14 H new ATOM 0 HE3 LYS A 7 2.155 -1.011 -11.659 1.00 73.14 H new ATOM 0 HZ1 LYS A 7 3.516 -2.589 -12.868 1.00 21.13 H new ATOM 0 HZ2 LYS A 7 2.353 -3.414 -11.946 1.00 21.13 H new ATOM 0 HZ3 LYS A 7 2.146 -3.251 -13.623 1.00 21.13 H new ATOM 114 N VAL A 8 -4.358 -0.510 -9.835 1.00 15.42 N ATOM 115 CA VAL A 8 -5.799 -0.403 -10.030 1.00 74.34 C ATOM 116 C VAL A 8 -6.281 1.024 -9.799 1.00 55.40 C ATOM 117 O VAL A 8 -7.325 1.430 -10.312 1.00 64.32 O ATOM 118 CB VAL A 8 -6.565 -1.351 -9.088 1.00 71.02 C ATOM 119 CG1 VAL A 8 -6.115 -2.789 -9.295 1.00 63.04 C ATOM 120 CG2 VAL A 8 -6.377 -0.928 -7.639 1.00 65.12 C ATOM 0 H VAL A 8 -4.073 -0.644 -8.865 1.00 15.42 H new ATOM 0 HA VAL A 8 -6.000 -0.688 -11.063 1.00 74.34 H new ATOM 0 HB VAL A 8 -7.627 -1.291 -9.325 1.00 71.02 H new ATOM 0 HG11 VAL A 8 -6.667 -3.444 -8.621 1.00 63.04 H new ATOM 0 HG12 VAL A 8 -6.307 -3.085 -10.326 1.00 63.04 H new ATOM 0 HG13 VAL A 8 -5.048 -2.870 -9.086 1.00 63.04 H new ATOM 0 HG21 VAL A 8 -6.925 -1.609 -6.987 1.00 65.12 H new ATOM 0 HG22 VAL A 8 -5.317 -0.958 -7.386 1.00 65.12 H new ATOM 0 HG23 VAL A 8 -6.754 0.086 -7.504 1.00 65.12 H new ATOM 130 N PHE A 9 -5.515 1.784 -9.023 1.00 62.52 N ATOM 131 CA PHE A 9 -5.864 3.167 -8.723 1.00 3.21 C ATOM 132 C PHE A 9 -5.949 3.996 -10.001 1.00 55.21 C ATOM 133 O PHE A 9 -6.944 4.679 -10.244 1.00 31.00 O ATOM 134 CB PHE A 9 -4.833 3.780 -7.772 1.00 55.42 C ATOM 135 CG PHE A 9 -5.010 5.258 -7.569 1.00 12.02 C ATOM 136 CD1 PHE A 9 -4.400 6.166 -8.419 1.00 71.34 C ATOM 137 CD2 PHE A 9 -5.786 5.739 -6.527 1.00 11.34 C ATOM 138 CE1 PHE A 9 -4.561 7.526 -8.235 1.00 50.14 C ATOM 139 CE2 PHE A 9 -5.951 7.098 -6.338 1.00 0.42 C ATOM 140 CZ PHE A 9 -5.337 7.993 -7.192 1.00 63.04 C ATOM 0 H PHE A 9 -4.648 1.465 -8.591 1.00 62.52 H new ATOM 0 HA PHE A 9 -6.842 3.173 -8.241 1.00 3.21 H new ATOM 0 HB2 PHE A 9 -4.897 3.278 -6.806 1.00 55.42 H new ATOM 0 HB3 PHE A 9 -3.833 3.592 -8.163 1.00 55.42 H new ATOM 0 HD1 PHE A 9 -3.791 5.807 -9.235 1.00 71.34 H new ATOM 0 HD2 PHE A 9 -6.267 5.044 -5.855 1.00 11.34 H new ATOM 0 HE1 PHE A 9 -4.081 8.223 -8.906 1.00 50.14 H new ATOM 0 HE2 PHE A 9 -6.560 7.460 -5.523 1.00 0.42 H new ATOM 0 HZ PHE A 9 -5.463 9.055 -7.045 1.00 63.04 H new ATOM 150 N GLN A 10 -4.899 3.931 -10.813 1.00 74.33 N ATOM 151 CA GLN A 10 -4.855 4.676 -12.066 1.00 14.13 C ATOM 152 C GLN A 10 -6.100 4.405 -12.904 1.00 53.43 C ATOM 153 O GLN A 10 -6.872 5.310 -13.223 1.00 72.14 O ATOM 154 CB GLN A 10 -3.601 4.307 -12.860 1.00 31.14 C ATOM 155 CG GLN A 10 -2.478 5.324 -12.731 1.00 34.32 C ATOM 156 CD GLN A 10 -1.273 4.973 -13.580 1.00 62.42 C ATOM 157 OE1 GLN A 10 -1.100 3.824 -13.988 1.00 63.22 O ATOM 158 NE2 GLN A 10 -0.431 5.963 -13.852 1.00 0.02 N ATOM 0 H GLN A 10 -4.068 3.370 -10.626 1.00 74.33 H new ATOM 0 HA GLN A 10 -4.825 5.739 -11.827 1.00 14.13 H new ATOM 0 HB2 GLN A 10 -3.240 3.335 -12.523 1.00 31.14 H new ATOM 0 HB3 GLN A 10 -3.865 4.201 -13.912 1.00 31.14 H new ATOM 0 HG2 GLN A 10 -2.848 6.307 -13.021 1.00 34.32 H new ATOM 0 HG3 GLN A 10 -2.174 5.393 -11.687 1.00 34.32 H new ATOM 0 HE21 GLN A 10 -0.613 6.900 -13.493 1.00 0.02 H new ATOM 0 HE22 GLN A 10 0.398 5.786 -14.420 1.00 0.02 H new ATOM 167 N PRO A 11 -6.302 3.131 -13.271 1.00 43.10 N ATOM 168 CA PRO A 11 -7.452 2.712 -14.077 1.00 61.24 C ATOM 169 C PRO A 11 -8.764 2.800 -13.305 1.00 60.25 C ATOM 170 O PRO A 11 -8.768 2.876 -12.076 1.00 62.25 O ATOM 171 CB PRO A 11 -7.131 1.255 -14.422 1.00 51.44 C ATOM 172 CG PRO A 11 -6.228 0.797 -13.330 1.00 0.32 C ATOM 173 CD PRO A 11 -5.423 2.001 -12.926 1.00 45.22 C ATOM 0 HA PRO A 11 -7.593 3.350 -14.949 1.00 61.24 H new ATOM 0 HB2 PRO A 11 -8.037 0.650 -14.467 1.00 51.44 H new ATOM 0 HB3 PRO A 11 -6.647 1.176 -15.395 1.00 51.44 H new ATOM 0 HG2 PRO A 11 -6.800 0.409 -12.487 1.00 0.32 H new ATOM 0 HG3 PRO A 11 -5.579 -0.009 -13.672 1.00 0.32 H new ATOM 0 HD2 PRO A 11 -5.185 1.987 -11.862 1.00 45.22 H new ATOM 0 HD3 PRO A 11 -4.476 2.050 -13.463 1.00 45.22 H new ATOM 181 N ILE A 12 -9.875 2.789 -14.034 1.00 33.43 N ATOM 182 CA ILE A 12 -11.193 2.866 -13.416 1.00 74.42 C ATOM 183 C ILE A 12 -11.686 1.484 -12.997 1.00 4.50 C ATOM 184 O ILE A 12 -12.825 1.326 -12.558 1.00 12.52 O ATOM 185 CB ILE A 12 -12.225 3.499 -14.368 1.00 71.45 C ATOM 186 CG1 ILE A 12 -11.614 4.701 -15.091 1.00 70.33 C ATOM 187 CG2 ILE A 12 -13.471 3.913 -13.600 1.00 21.02 C ATOM 188 CD1 ILE A 12 -11.227 4.411 -16.525 1.00 3.14 C ATOM 0 H ILE A 12 -9.889 2.728 -15.052 1.00 33.43 H new ATOM 0 HA ILE A 12 -11.091 3.496 -12.533 1.00 74.42 H new ATOM 0 HB ILE A 12 -12.512 2.758 -15.114 1.00 71.45 H new ATOM 0 HG12 ILE A 12 -12.327 5.525 -15.075 1.00 70.33 H new ATOM 0 HG13 ILE A 12 -10.731 5.033 -14.545 1.00 70.33 H new ATOM 0 HG21 ILE A 12 -14.191 4.359 -14.287 1.00 21.02 H new ATOM 0 HG22 ILE A 12 -13.915 3.037 -13.127 1.00 21.02 H new ATOM 0 HG23 ILE A 12 -13.202 4.641 -12.835 1.00 21.02 H new ATOM 0 HD11 ILE A 12 -10.801 5.308 -16.975 1.00 3.14 H new ATOM 0 HD12 ILE A 12 -10.490 3.608 -16.548 1.00 3.14 H new ATOM 0 HD13 ILE A 12 -12.111 4.108 -17.086 1.00 3.14 H new ATOM 200 N HIS A 13 -10.818 0.486 -13.134 1.00 13.43 N ATOM 201 CA HIS A 13 -11.164 -0.882 -12.767 1.00 23.33 C ATOM 202 C HIS A 13 -11.661 -0.949 -11.326 1.00 32.31 C ATOM 203 O HIS A 13 -12.638 -1.637 -11.029 1.00 5.35 O ATOM 204 CB HIS A 13 -9.955 -1.801 -12.944 1.00 45.03 C ATOM 205 CG HIS A 13 -10.209 -3.214 -12.519 1.00 25.41 C ATOM 206 ND1 HIS A 13 -11.093 -4.049 -13.169 1.00 51.42 N ATOM 207 CD2 HIS A 13 -9.687 -3.941 -11.503 1.00 4.52 C ATOM 208 CE1 HIS A 13 -11.106 -5.226 -12.571 1.00 24.25 C ATOM 209 NE2 HIS A 13 -10.260 -5.187 -11.556 1.00 53.03 N ATOM 0 H HIS A 13 -9.871 0.599 -13.496 1.00 13.43 H new ATOM 0 HA HIS A 13 -11.966 -1.217 -13.425 1.00 23.33 H new ATOM 0 HB2 HIS A 13 -9.654 -1.794 -13.992 1.00 45.03 H new ATOM 0 HB3 HIS A 13 -9.119 -1.402 -12.370 1.00 45.03 H new ATOM 0 HD2 HIS A 13 -8.955 -3.603 -10.784 1.00 4.52 H new ATOM 0 HE1 HIS A 13 -11.706 -6.076 -12.862 1.00 24.25 H new ATOM 0 HE2 HIS A 13 -10.065 -5.957 -10.916 1.00 53.03 H new ATOM 217 N GLU A 14 -10.982 -0.232 -10.436 1.00 53.44 N ATOM 218 CA GLU A 14 -11.355 -0.212 -9.027 1.00 14.11 C ATOM 219 C GLU A 14 -12.818 0.190 -8.857 1.00 4.23 C ATOM 220 O GLU A 14 -13.571 -0.459 -8.132 1.00 64.40 O ATOM 221 CB GLU A 14 -10.456 0.753 -8.252 1.00 11.42 C ATOM 222 CG GLU A 14 -10.384 2.142 -8.864 1.00 12.45 C ATOM 223 CD GLU A 14 -9.320 3.009 -8.219 1.00 43.23 C ATOM 224 OE1 GLU A 14 -8.797 2.614 -7.156 1.00 72.10 O ATOM 225 OE2 GLU A 14 -9.009 4.082 -8.778 1.00 14.03 O ATOM 0 H GLU A 14 -10.171 0.342 -10.666 1.00 53.44 H new ATOM 0 HA GLU A 14 -11.224 -1.218 -8.629 1.00 14.11 H new ATOM 0 HB2 GLU A 14 -10.822 0.835 -7.229 1.00 11.42 H new ATOM 0 HB3 GLU A 14 -9.450 0.336 -8.199 1.00 11.42 H new ATOM 0 HG2 GLU A 14 -10.179 2.055 -9.931 1.00 12.45 H new ATOM 0 HG3 GLU A 14 -11.354 2.629 -8.765 1.00 12.45 H new ATOM 232 N ALA A 15 -13.211 1.266 -9.530 1.00 13.42 N ATOM 233 CA ALA A 15 -14.583 1.755 -9.455 1.00 24.11 C ATOM 234 C ALA A 15 -15.558 0.748 -10.055 1.00 43.15 C ATOM 235 O ALA A 15 -16.642 0.523 -9.517 1.00 53.54 O ATOM 236 CB ALA A 15 -14.704 3.097 -10.162 1.00 32.32 C ATOM 0 H ALA A 15 -12.599 1.816 -10.133 1.00 13.42 H new ATOM 0 HA ALA A 15 -14.839 1.887 -8.404 1.00 24.11 H new ATOM 0 HB1 ALA A 15 -15.733 3.450 -10.098 1.00 32.32 H new ATOM 0 HB2 ALA A 15 -14.042 3.820 -9.686 1.00 32.32 H new ATOM 0 HB3 ALA A 15 -14.424 2.983 -11.209 1.00 32.32 H new ATOM 242 N ILE A 16 -15.165 0.146 -11.173 1.00 32.52 N ATOM 243 CA ILE A 16 -16.005 -0.838 -11.846 1.00 12.45 C ATOM 244 C ILE A 16 -16.374 -1.981 -10.906 1.00 3.30 C ATOM 245 O ILE A 16 -17.546 -2.188 -10.592 1.00 10.23 O ATOM 246 CB ILE A 16 -15.308 -1.416 -13.091 1.00 23.12 C ATOM 247 CG1 ILE A 16 -15.116 -0.326 -14.147 1.00 61.14 C ATOM 248 CG2 ILE A 16 -16.113 -2.576 -13.658 1.00 41.42 C ATOM 249 CD1 ILE A 16 -14.095 -0.683 -15.205 1.00 75.04 C ATOM 0 H ILE A 16 -14.271 0.322 -11.632 1.00 32.52 H new ATOM 0 HA ILE A 16 -16.912 -0.319 -12.156 1.00 12.45 H new ATOM 0 HB ILE A 16 -14.326 -1.789 -12.800 1.00 23.12 H new ATOM 0 HG12 ILE A 16 -16.073 -0.126 -14.630 1.00 61.14 H new ATOM 0 HG13 ILE A 16 -14.809 0.596 -13.654 1.00 61.14 H new ATOM 0 HG21 ILE A 16 -15.607 -2.974 -14.538 1.00 41.42 H new ATOM 0 HG22 ILE A 16 -16.202 -3.359 -12.905 1.00 41.42 H new ATOM 0 HG23 ILE A 16 -17.107 -2.227 -13.938 1.00 41.42 H new ATOM 0 HD11 ILE A 16 -14.011 0.135 -15.920 1.00 75.04 H new ATOM 0 HD12 ILE A 16 -13.127 -0.854 -14.734 1.00 75.04 H new ATOM 0 HD13 ILE A 16 -14.410 -1.588 -15.724 1.00 75.04 H new ATOM 261 N LYS A 17 -15.365 -2.720 -10.459 1.00 24.25 N ATOM 262 CA LYS A 17 -15.580 -3.841 -9.552 1.00 32.43 C ATOM 263 C LYS A 17 -16.215 -3.371 -8.247 1.00 32.42 C ATOM 264 O LYS A 17 -16.993 -4.098 -7.626 1.00 5.31 O ATOM 265 CB LYS A 17 -14.256 -4.550 -9.260 1.00 64.22 C ATOM 266 CG LYS A 17 -13.344 -3.775 -8.325 1.00 43.01 C ATOM 267 CD LYS A 17 -13.515 -4.221 -6.883 1.00 21.03 C ATOM 268 CE LYS A 17 -13.030 -3.158 -5.909 1.00 41.22 C ATOM 269 NZ LYS A 17 -11.993 -3.687 -4.981 1.00 22.31 N ATOM 0 H LYS A 17 -14.389 -2.563 -10.710 1.00 24.25 H new ATOM 0 HA LYS A 17 -16.261 -4.541 -10.036 1.00 32.43 H new ATOM 0 HB2 LYS A 17 -14.465 -5.526 -8.823 1.00 64.22 H new ATOM 0 HB3 LYS A 17 -13.733 -4.727 -10.200 1.00 64.22 H new ATOM 0 HG2 LYS A 17 -12.307 -3.914 -8.629 1.00 43.01 H new ATOM 0 HG3 LYS A 17 -13.560 -2.710 -8.405 1.00 43.01 H new ATOM 0 HD2 LYS A 17 -14.565 -4.440 -6.691 1.00 21.03 H new ATOM 0 HD3 LYS A 17 -12.962 -5.146 -6.719 1.00 21.03 H new ATOM 0 HE2 LYS A 17 -12.622 -2.314 -6.466 1.00 41.22 H new ATOM 0 HE3 LYS A 17 -13.875 -2.781 -5.333 1.00 41.22 H new ATOM 0 HZ1 LYS A 17 -11.689 -2.932 -4.334 1.00 22.31 H new ATOM 0 HZ2 LYS A 17 -12.389 -4.476 -4.431 1.00 22.31 H new ATOM 0 HZ3 LYS A 17 -11.176 -4.023 -5.529 1.00 22.31 H new ATOM 283 N LEU A 18 -15.881 -2.153 -7.837 1.00 1.11 N ATOM 284 CA LEU A 18 -16.420 -1.585 -6.606 1.00 30.00 C ATOM 285 C LEU A 18 -17.944 -1.549 -6.645 1.00 54.41 C ATOM 286 O LEU A 18 -18.611 -2.260 -5.893 1.00 54.10 O ATOM 287 CB LEU A 18 -15.870 -0.174 -6.388 1.00 72.23 C ATOM 288 CG LEU A 18 -14.647 -0.064 -5.478 1.00 44.31 C ATOM 289 CD1 LEU A 18 -14.128 1.366 -5.452 1.00 70.30 C ATOM 290 CD2 LEU A 18 -14.984 -0.536 -4.071 1.00 62.45 C ATOM 0 H LEU A 18 -15.239 -1.539 -8.339 1.00 1.11 H new ATOM 0 HA LEU A 18 -16.111 -2.220 -5.776 1.00 30.00 H new ATOM 0 HB2 LEU A 18 -15.614 0.249 -7.360 1.00 72.23 H new ATOM 0 HB3 LEU A 18 -16.665 0.444 -5.971 1.00 72.23 H new ATOM 0 HG LEU A 18 -13.863 -0.707 -5.877 1.00 44.31 H new ATOM 0 HD11 LEU A 18 -13.257 1.425 -4.799 1.00 70.30 H new ATOM 0 HD12 LEU A 18 -13.847 1.669 -6.460 1.00 70.30 H new ATOM 0 HD13 LEU A 18 -14.908 2.029 -5.078 1.00 70.30 H new ATOM 0 HD21 LEU A 18 -14.101 -0.450 -3.437 1.00 62.45 H new ATOM 0 HD22 LEU A 18 -15.785 0.080 -3.663 1.00 62.45 H new ATOM 0 HD23 LEU A 18 -15.308 -1.576 -4.104 1.00 62.45 H new ATOM 302 N ILE A 19 -18.489 -0.718 -7.527 1.00 43.44 N ATOM 303 CA ILE A 19 -19.934 -0.592 -7.667 1.00 12.45 C ATOM 304 C ILE A 19 -20.559 -1.905 -8.126 1.00 2.25 C ATOM 305 O ILE A 19 -21.650 -2.270 -7.690 1.00 63.51 O ATOM 306 CB ILE A 19 -20.309 0.519 -8.666 1.00 21.04 C ATOM 307 CG1 ILE A 19 -21.830 0.647 -8.772 1.00 41.15 C ATOM 308 CG2 ILE A 19 -19.699 0.232 -10.030 1.00 0.24 C ATOM 309 CD1 ILE A 19 -22.287 1.977 -9.330 1.00 65.25 C ATOM 0 H ILE A 19 -17.951 -0.122 -8.156 1.00 43.44 H new ATOM 0 HA ILE A 19 -20.324 -0.331 -6.683 1.00 12.45 H new ATOM 0 HB ILE A 19 -19.908 1.465 -8.303 1.00 21.04 H new ATOM 0 HG12 ILE A 19 -22.211 -0.154 -9.406 1.00 41.15 H new ATOM 0 HG13 ILE A 19 -22.268 0.507 -7.784 1.00 41.15 H new ATOM 0 HG21 ILE A 19 -19.973 1.026 -10.725 1.00 0.24 H new ATOM 0 HG22 ILE A 19 -18.614 0.186 -9.941 1.00 0.24 H new ATOM 0 HG23 ILE A 19 -20.073 -0.722 -10.402 1.00 0.24 H new ATOM 0 HD11 ILE A 19 -23.376 1.997 -9.377 1.00 65.25 H new ATOM 0 HD12 ILE A 19 -21.937 2.782 -8.684 1.00 65.25 H new ATOM 0 HD13 ILE A 19 -21.878 2.111 -10.332 1.00 65.25 H new ATOM 321 N ASN A 20 -19.858 -2.611 -9.007 1.00 1.12 N ATOM 322 CA ASN A 20 -20.343 -3.885 -9.524 1.00 72.24 C ATOM 323 C ASN A 20 -20.620 -4.864 -8.387 1.00 60.25 C ATOM 324 O ASN A 20 -21.606 -5.600 -8.415 1.00 4.34 O ATOM 325 CB ASN A 20 -19.324 -4.487 -10.494 1.00 2.02 C ATOM 326 CG ASN A 20 -19.543 -5.971 -10.716 1.00 14.01 C ATOM 327 OD1 ASN A 20 -20.660 -6.410 -10.993 1.00 43.10 O ATOM 328 ND2 ASN A 20 -18.476 -6.752 -10.595 1.00 0.54 N ATOM 0 H ASN A 20 -18.953 -2.322 -9.378 1.00 1.12 H new ATOM 0 HA ASN A 20 -21.276 -3.701 -10.056 1.00 72.24 H new ATOM 0 HB2 ASN A 20 -19.385 -3.967 -11.450 1.00 2.02 H new ATOM 0 HB3 ASN A 20 -18.318 -4.325 -10.107 1.00 2.02 H new ATOM 0 HD21 ASN A 20 -18.563 -7.759 -10.733 1.00 0.54 H new ATOM 0 HD22 ASN A 20 -17.570 -6.345 -10.364 1.00 0.54 H new ATOM 335 N ASN A 21 -19.743 -4.866 -7.389 1.00 22.31 N ATOM 336 CA ASN A 21 -19.892 -5.755 -6.242 1.00 55.40 C ATOM 337 C ASN A 21 -20.812 -5.138 -5.193 1.00 12.34 C ATOM 338 O ASN A 21 -21.458 -5.849 -4.422 1.00 70.02 O ATOM 339 CB ASN A 21 -18.526 -6.058 -5.624 1.00 32.02 C ATOM 340 CG ASN A 21 -17.820 -7.207 -6.317 1.00 71.04 C ATOM 341 OD1 ASN A 21 -18.072 -8.375 -6.021 1.00 11.14 O ATOM 342 ND2 ASN A 21 -16.930 -6.880 -7.247 1.00 11.40 N ATOM 0 H ASN A 21 -18.922 -4.262 -7.351 1.00 22.31 H new ATOM 0 HA ASN A 21 -20.339 -6.686 -6.590 1.00 55.40 H new ATOM 0 HB2 ASN A 21 -17.901 -5.167 -5.676 1.00 32.02 H new ATOM 0 HB3 ASN A 21 -18.653 -6.297 -4.568 1.00 32.02 H new ATOM 0 HD21 ASN A 21 -16.424 -7.610 -7.748 1.00 11.40 H new ATOM 0 HD22 ASN A 21 -16.753 -5.898 -7.460 1.00 11.40 H new ATOM 349 N HIS A 22 -20.867 -3.810 -5.169 1.00 11.22 N ATOM 350 CA HIS A 22 -21.709 -3.096 -4.215 1.00 21.42 C ATOM 351 C HIS A 22 -23.184 -3.244 -4.575 1.00 70.31 C ATOM 352 O HIS A 22 -24.035 -3.403 -3.700 1.00 3.15 O ATOM 353 CB HIS A 22 -21.328 -1.616 -4.174 1.00 22.35 C ATOM 354 CG HIS A 22 -22.315 -0.764 -3.437 1.00 51.13 C ATOM 355 ND1 HIS A 22 -23.519 -0.274 -3.817 1.00 20.14 N flip ATOM 356 CD2 HIS A 22 -22.111 -0.318 -2.149 1.00 65.21 C flip ATOM 357 CE1 HIS A 22 -24.015 0.450 -2.761 1.00 22.52 C flip ATOM 358 NE2 HIS A 22 -23.147 0.408 -1.767 1.00 40.13 N flip ATOM 0 H HIS A 22 -20.339 -3.206 -5.799 1.00 11.22 H new ATOM 0 HA HIS A 22 -21.548 -3.532 -3.229 1.00 21.42 H new ATOM 0 HB2 HIS A 22 -20.350 -1.514 -3.704 1.00 22.35 H new ATOM 0 HB3 HIS A 22 -21.231 -1.246 -5.195 1.00 22.35 H new ATOM 0 HD2 HIS A 22 -21.240 -0.529 -1.546 1.00 65.21 H new ATOM 0 HE1 HIS A 22 -24.962 0.970 -2.746 1.00 22.52 H new ATOM 0 HE2 HIS A 22 -23.257 0.859 -0.859 1.00 40.13 H new ATOM 366 N VAL A 23 -23.480 -3.190 -5.870 1.00 33.41 N ATOM 367 CA VAL A 23 -24.852 -3.319 -6.346 1.00 53.42 C ATOM 368 C VAL A 23 -25.496 -4.600 -5.829 1.00 12.03 C ATOM 369 O VAL A 23 -26.701 -4.645 -5.584 1.00 14.22 O ATOM 370 CB VAL A 23 -24.915 -3.311 -7.885 1.00 53.31 C ATOM 371 CG1 VAL A 23 -26.333 -3.587 -8.363 1.00 44.01 C ATOM 372 CG2 VAL A 23 -24.408 -1.985 -8.432 1.00 14.32 C ATOM 0 H VAL A 23 -22.788 -3.058 -6.608 1.00 33.41 H new ATOM 0 HA VAL A 23 -25.402 -2.460 -5.962 1.00 53.42 H new ATOM 0 HB VAL A 23 -24.269 -4.104 -8.262 1.00 53.31 H new ATOM 0 HG11 VAL A 23 -26.358 -3.577 -9.453 1.00 44.01 H new ATOM 0 HG12 VAL A 23 -26.655 -4.563 -8.001 1.00 44.01 H new ATOM 0 HG13 VAL A 23 -27.003 -2.818 -7.978 1.00 44.01 H new ATOM 0 HG21 VAL A 23 -24.460 -1.997 -9.521 1.00 14.32 H new ATOM 0 HG22 VAL A 23 -25.026 -1.173 -8.048 1.00 14.32 H new ATOM 0 HG23 VAL A 23 -23.375 -1.834 -8.119 1.00 14.32 H new ATOM 382 N GLN A 24 -24.684 -5.639 -5.664 1.00 71.23 N ATOM 383 CA GLN A 24 -25.175 -6.922 -5.176 1.00 34.14 C ATOM 384 C GLN A 24 -25.968 -6.746 -3.885 1.00 2.34 C ATOM 385 O GLN A 24 -25.403 -6.761 -2.790 1.00 53.11 O ATOM 386 CB GLN A 24 -24.009 -7.884 -4.945 1.00 21.34 C ATOM 387 CG GLN A 24 -24.000 -9.069 -5.897 1.00 45.12 C ATOM 388 CD GLN A 24 -23.551 -8.690 -7.295 1.00 73.20 C ATOM 389 OE1 GLN A 24 -22.408 -8.022 -7.390 1.00 55.34 O flip ATOM 390 NE2 GLN A 24 -24.225 -8.995 -8.279 1.00 2.14 N flip ATOM 0 H GLN A 24 -23.683 -5.617 -5.861 1.00 71.23 H new ATOM 0 HA GLN A 24 -25.837 -7.341 -5.934 1.00 34.14 H new ATOM 0 HB2 GLN A 24 -23.072 -7.337 -5.050 1.00 21.34 H new ATOM 0 HB3 GLN A 24 -24.050 -8.252 -3.920 1.00 21.34 H new ATOM 0 HG2 GLN A 24 -23.339 -9.841 -5.504 1.00 45.12 H new ATOM 0 HG3 GLN A 24 -25.000 -9.500 -5.945 1.00 45.12 H new ATOM 0 HE21 GLN A 24 -25.098 -9.509 -8.160 1.00 2.14 H new ATOM 0 HE22 GLN A 24 -23.911 -8.734 -9.213 1.00 2.14 H new TER 399 GLN A 24