USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 190 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 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.98 USER MOD Single : A 5 GLN : amide:sc= -0.248 K(o=-0.25,f=-1.7!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.00092) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.0582 X(o=-0.058,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -8.165 -10.283 -3.595 1.00 0.00 N ATOM 2 CA GLU A 1 -8.261 -8.802 -3.671 1.00 0.00 C ATOM 3 C GLU A 1 -9.105 -8.245 -2.530 1.00 0.00 C ATOM 4 O GLU A 1 -10.277 -8.594 -2.385 1.00 0.00 O ATOM 5 CB GLU A 1 -8.877 -8.421 -5.019 1.00 0.00 C ATOM 6 CG GLU A 1 -7.927 -8.599 -6.193 1.00 0.00 C ATOM 7 CD GLU A 1 -8.443 -9.592 -7.215 1.00 0.00 C ATOM 8 OE1 GLU A 1 -9.311 -9.212 -8.028 1.00 0.00 O ATOM 9 OE2 GLU A 1 -7.979 -10.753 -7.203 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.585 -10.634 -4.384 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.725 -10.557 -2.693 1.00 0.00 H new ATOM 0 H3 GLU A 1 -9.118 -10.696 -3.655 1.00 0.00 H new ATOM 0 HA GLU A 1 -7.263 -8.374 -3.580 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -9.767 -9.028 -5.187 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -9.202 -7.381 -4.980 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -7.768 -7.635 -6.676 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -6.958 -8.934 -5.824 1.00 0.00 H new ATOM 18 N THR A 2 -8.503 -7.379 -1.722 1.00 0.00 N ATOM 19 CA THR A 2 -9.200 -6.774 -0.594 1.00 0.00 C ATOM 20 C THR A 2 -8.707 -5.348 -0.351 1.00 0.00 C ATOM 21 O THR A 2 -7.525 -5.054 -0.530 1.00 0.00 O ATOM 22 CB THR A 2 -9.005 -7.623 0.664 1.00 0.00 C ATOM 23 OG1 THR A 2 -9.810 -7.143 1.726 1.00 0.00 O ATOM 24 CG2 THR A 2 -7.572 -7.658 1.151 1.00 0.00 C ATOM 0 H THR A 2 -7.533 -7.080 -1.828 1.00 0.00 H new ATOM 0 HA THR A 2 -10.263 -6.732 -0.831 1.00 0.00 H new ATOM 0 HB THR A 2 -9.296 -8.633 0.375 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.671 -7.701 2.520 1.00 0.00 H new ATOM 0 HG21 THR A 2 -7.507 -8.277 2.045 1.00 0.00 H new ATOM 0 HG22 THR A 2 -6.933 -8.076 0.373 1.00 0.00 H new ATOM 0 HG23 THR A 2 -7.243 -6.646 1.386 1.00 0.00 H new ATOM 32 N PRO A 3 -9.611 -4.439 0.057 1.00 0.00 N ATOM 33 CA PRO A 3 -9.259 -3.037 0.320 1.00 0.00 C ATOM 34 C PRO A 3 -8.248 -2.893 1.453 1.00 0.00 C ATOM 35 O PRO A 3 -7.389 -2.012 1.423 1.00 0.00 O ATOM 36 CB PRO A 3 -10.594 -2.392 0.708 1.00 0.00 C ATOM 37 CG PRO A 3 -11.467 -3.525 1.126 1.00 0.00 C ATOM 38 CD PRO A 3 -11.041 -4.701 0.293 1.00 0.00 C ATOM 0 HA PRO A 3 -8.785 -2.572 -0.545 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -10.464 -1.675 1.518 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -11.028 -1.849 -0.132 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -11.351 -3.736 2.189 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -12.518 -3.290 0.961 1.00 0.00 H new ATOM 0 HD2 PRO A 3 -11.198 -5.644 0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 3 -11.600 -4.758 -0.641 1.00 0.00 H new ATOM 46 N ALA A 4 -8.356 -3.763 2.452 1.00 0.00 N ATOM 47 CA ALA A 4 -7.455 -3.733 3.595 1.00 0.00 C ATOM 48 C ALA A 4 -5.998 -3.796 3.148 1.00 0.00 C ATOM 49 O ALA A 4 -5.107 -3.279 3.823 1.00 0.00 O ATOM 50 CB ALA A 4 -7.767 -4.881 4.543 1.00 0.00 C ATOM 0 H ALA A 4 -9.061 -4.499 2.492 1.00 0.00 H new ATOM 0 HA ALA A 4 -7.606 -2.790 4.120 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.086 -4.846 5.393 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -8.794 -4.792 4.897 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.645 -5.829 4.019 1.00 0.00 H new ATOM 56 N GLN A 5 -5.763 -4.433 2.006 1.00 0.00 N ATOM 57 CA GLN A 5 -4.416 -4.564 1.466 1.00 0.00 C ATOM 58 C GLN A 5 -3.905 -3.223 0.947 1.00 0.00 C ATOM 59 O GLN A 5 -2.725 -2.901 1.087 1.00 0.00 O ATOM 60 CB GLN A 5 -4.393 -5.601 0.341 1.00 0.00 C ATOM 61 CG GLN A 5 -4.317 -7.036 0.837 1.00 0.00 C ATOM 62 CD GLN A 5 -3.057 -7.746 0.384 1.00 0.00 C ATOM 63 OE1 GLN A 5 -2.444 -7.372 -0.615 1.00 0.00 O ATOM 64 NE2 GLN A 5 -2.663 -8.779 1.121 1.00 0.00 N ATOM 0 H GLN A 5 -6.489 -4.867 1.436 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.760 -4.896 2.271 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -5.289 -5.483 -0.269 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.539 -5.403 -0.306 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.361 -7.042 1.926 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.187 -7.586 0.480 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.202 -9.055 1.942 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.822 -9.296 0.866 1.00 0.00 H new ATOM 73 N ARG A 6 -4.801 -2.447 0.348 1.00 0.00 N ATOM 74 CA ARG A 6 -4.447 -1.143 -0.192 1.00 0.00 C ATOM 75 C ARG A 6 -3.898 -0.233 0.900 1.00 0.00 C ATOM 76 O ARG A 6 -2.900 0.461 0.703 1.00 0.00 O ATOM 77 CB ARG A 6 -5.665 -0.492 -0.848 1.00 0.00 C ATOM 78 CG ARG A 6 -5.322 0.378 -2.046 1.00 0.00 C ATOM 79 CD ARG A 6 -4.666 1.682 -1.620 1.00 0.00 C ATOM 80 NE ARG A 6 -3.237 1.700 -1.924 1.00 0.00 N ATOM 81 CZ ARG A 6 -2.515 2.813 -2.029 1.00 0.00 C ATOM 82 NH1 ARG A 6 -3.081 4.000 -1.852 1.00 0.00 N ATOM 83 NH2 ARG A 6 -1.221 2.739 -2.312 1.00 0.00 N ATOM 0 H ARG A 6 -5.781 -2.701 0.225 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.671 -1.288 -0.944 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.357 -1.273 -1.163 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -6.185 0.115 -0.107 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.653 -0.166 -2.712 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -6.229 0.594 -2.612 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -5.155 2.516 -2.125 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -4.811 1.828 -0.550 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.765 0.807 -2.064 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.075 4.063 -1.634 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -2.522 4.849 -1.934 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -0.780 1.829 -2.449 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -0.667 3.592 -2.393 1.00 0.00 H new ATOM 97 N GLN A 7 -4.560 -0.243 2.051 1.00 0.00 N ATOM 98 CA GLN A 7 -4.146 0.581 3.180 1.00 0.00 C ATOM 99 C GLN A 7 -2.719 0.248 3.609 1.00 0.00 C ATOM 100 O GLN A 7 -1.975 1.122 4.055 1.00 0.00 O ATOM 101 CB GLN A 7 -5.102 0.384 4.359 1.00 0.00 C ATOM 102 CG GLN A 7 -6.521 0.849 4.073 1.00 0.00 C ATOM 103 CD GLN A 7 -6.832 2.191 4.707 1.00 0.00 C ATOM 104 OE1 GLN A 7 -6.253 3.213 4.340 1.00 0.00 O ATOM 105 NE2 GLN A 7 -7.752 2.194 5.665 1.00 0.00 N ATOM 0 H GLN A 7 -5.387 -0.814 2.227 1.00 0.00 H new ATOM 0 HA GLN A 7 -4.176 1.624 2.864 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -5.121 -0.672 4.628 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -4.718 0.926 5.223 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -6.667 0.918 2.995 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -7.225 0.104 4.443 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -8.207 1.323 5.938 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -8.003 3.067 6.128 1.00 0.00 H new ATOM 114 N ALA A 8 -2.344 -1.020 3.472 1.00 0.00 N ATOM 115 CA ALA A 8 -1.012 -1.466 3.846 1.00 0.00 C ATOM 116 C ALA A 8 0.055 -0.749 3.027 1.00 0.00 C ATOM 117 O ALA A 8 1.054 -0.276 3.568 1.00 0.00 O ATOM 118 CB ALA A 8 -0.891 -2.972 3.674 1.00 0.00 C ATOM 0 H ALA A 8 -2.947 -1.756 3.104 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.854 -1.219 4.896 1.00 0.00 H new ATOM 0 HB1 ALA A 8 0.112 -3.291 3.958 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.624 -3.471 4.308 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.074 -3.235 2.632 1.00 0.00 H new ATOM 124 N ARG A 9 -0.167 -0.673 1.720 1.00 0.00 N ATOM 125 CA ARG A 9 0.770 -0.015 0.820 1.00 0.00 C ATOM 126 C ARG A 9 0.967 1.445 1.216 1.00 0.00 C ATOM 127 O ARG A 9 2.081 1.966 1.181 1.00 0.00 O ATOM 128 CB ARG A 9 0.275 -0.102 -0.624 1.00 0.00 C ATOM 129 CG ARG A 9 -0.262 -1.472 -1.004 1.00 0.00 C ATOM 130 CD ARG A 9 -0.074 -1.754 -2.486 1.00 0.00 C ATOM 131 NE ARG A 9 -1.009 -2.764 -2.974 1.00 0.00 N ATOM 132 CZ ARG A 9 -0.834 -3.455 -4.099 1.00 0.00 C ATOM 133 NH1 ARG A 9 0.237 -3.246 -4.856 1.00 0.00 N ATOM 134 NH2 ARG A 9 -1.734 -4.356 -4.470 1.00 0.00 N ATOM 0 H ARG A 9 -0.991 -1.060 1.260 1.00 0.00 H new ATOM 0 HA ARG A 9 1.729 -0.528 0.896 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.509 0.640 -0.776 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.094 0.157 -1.296 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.247 -2.238 -0.420 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.321 -1.531 -0.753 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.210 -0.832 -3.051 1.00 0.00 H new ATOM 0 HD3 ARG A 9 0.948 -2.089 -2.664 1.00 0.00 H new ATOM 0 HE ARG A 9 -1.845 -2.951 -2.421 1.00 0.00 H new ATOM 0 HH11 ARG A 9 0.931 -2.553 -4.577 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.365 -3.779 -5.716 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.560 -4.519 -3.894 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.600 -4.885 -5.332 1.00 0.00 H new ATOM 148 N LEU A 10 -0.128 2.099 1.592 1.00 0.00 N ATOM 149 CA LEU A 10 -0.088 3.497 1.994 1.00 0.00 C ATOM 150 C LEU A 10 0.835 3.707 3.194 1.00 0.00 C ATOM 151 O LEU A 10 1.267 4.827 3.465 1.00 0.00 O ATOM 152 CB LEU A 10 -1.498 3.990 2.328 1.00 0.00 C ATOM 153 CG LEU A 10 -2.432 4.134 1.126 1.00 0.00 C ATOM 154 CD1 LEU A 10 -3.834 3.657 1.476 1.00 0.00 C ATOM 155 CD2 LEU A 10 -2.463 5.578 0.645 1.00 0.00 C ATOM 0 H LEU A 10 -1.057 1.679 1.626 1.00 0.00 H new ATOM 0 HA LEU A 10 0.308 4.073 1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.950 3.299 3.040 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.421 4.956 2.827 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.050 3.510 0.318 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.483 3.768 0.608 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.798 2.608 1.771 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.226 4.253 2.300 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.133 5.662 -0.211 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.819 6.222 1.449 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.459 5.885 0.352 1.00 0.00 H new ATOM 167 N LEU A 11 1.134 2.626 3.910 1.00 0.00 N ATOM 168 CA LEU A 11 2.004 2.700 5.077 1.00 0.00 C ATOM 169 C LEU A 11 3.432 2.301 4.718 1.00 0.00 C ATOM 170 O LEU A 11 4.193 1.843 5.572 1.00 0.00 O ATOM 171 CB LEU A 11 1.473 1.799 6.194 1.00 0.00 C ATOM 172 CG LEU A 11 1.528 2.405 7.597 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.620 1.640 8.548 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.957 2.426 8.116 1.00 0.00 C ATOM 0 H LEU A 11 0.786 1.690 3.702 1.00 0.00 H new ATOM 0 HA LEU A 11 2.013 3.732 5.428 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.439 1.537 5.968 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.044 0.871 6.193 1.00 0.00 H new ATOM 0 HG LEU A 11 1.171 3.433 7.540 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.674 2.087 9.541 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.407 1.684 8.185 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.942 0.600 8.601 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.975 2.861 9.115 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.344 1.408 8.156 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.578 3.024 7.449 1.00 0.00 H new ATOM 185 N ARG A 12 3.789 2.480 3.452 1.00 0.00 N ATOM 186 CA ARG A 12 5.121 2.144 2.979 1.00 0.00 C ATOM 187 C ARG A 12 5.470 2.943 1.733 1.00 0.00 C ATOM 188 O ARG A 12 6.151 2.456 0.830 1.00 0.00 O ATOM 189 CB ARG A 12 5.219 0.650 2.691 1.00 0.00 C ATOM 190 CG ARG A 12 6.093 -0.107 3.679 1.00 0.00 C ATOM 191 CD ARG A 12 6.860 -1.228 2.999 1.00 0.00 C ATOM 192 NE ARG A 12 7.597 -0.758 1.828 1.00 0.00 N ATOM 193 CZ ARG A 12 8.720 -0.048 1.896 1.00 0.00 C ATOM 194 NH1 ARG A 12 9.240 0.275 3.073 1.00 0.00 N ATOM 195 NH2 ARG A 12 9.327 0.340 0.781 1.00 0.00 N ATOM 0 H ARG A 12 3.170 2.857 2.734 1.00 0.00 H new ATOM 0 HA ARG A 12 5.835 2.400 3.762 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.217 0.220 2.702 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.616 0.508 1.686 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.795 0.583 4.148 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.472 -0.520 4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.556 -1.674 3.710 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.165 -2.012 2.699 1.00 0.00 H new ATOM 0 HE ARG A 12 7.229 -0.988 0.905 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.779 -0.021 3.933 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.101 0.820 3.118 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.932 0.094 -0.127 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.188 0.884 0.832 1.00 0.00 H new ATOM 209 N MET A 13 4.996 4.173 1.703 1.00 0.00 N ATOM 210 CA MET A 13 5.243 5.069 0.579 1.00 0.00 C ATOM 211 C MET A 13 5.561 6.479 1.066 1.00 0.00 C ATOM 212 O MET A 13 5.266 7.462 0.386 1.00 0.00 O ATOM 213 CB MET A 13 4.031 5.100 -0.353 1.00 0.00 C ATOM 214 CG MET A 13 4.398 5.208 -1.824 1.00 0.00 C ATOM 215 SD MET A 13 2.973 5.558 -2.872 1.00 0.00 S ATOM 216 CE MET A 13 3.780 6.165 -4.352 1.00 0.00 C ATOM 0 H MET A 13 4.432 4.582 2.448 1.00 0.00 H new ATOM 0 HA MET A 13 6.105 4.691 0.029 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.442 4.196 -0.199 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.396 5.944 -0.082 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.141 5.996 -1.952 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.862 4.277 -2.148 1.00 0.00 H new ATOM 0 HE1 MET A 13 3.027 6.424 -5.097 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.369 7.049 -4.109 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.435 5.391 -4.752 1.00 0.00 H new ATOM 226 N SER A 14 6.164 6.571 2.248 1.00 0.00 N ATOM 227 CA SER A 14 6.521 7.863 2.826 1.00 0.00 C ATOM 228 C SER A 14 5.289 8.750 2.982 1.00 0.00 C ATOM 229 O SER A 14 5.246 9.869 2.470 1.00 0.00 O ATOM 230 CB SER A 14 7.565 8.563 1.953 1.00 0.00 C ATOM 231 OG SER A 14 8.880 8.227 2.360 1.00 0.00 O ATOM 0 H SER A 14 6.415 5.767 2.824 1.00 0.00 H new ATOM 0 HA SER A 14 6.944 7.687 3.815 1.00 0.00 H new ATOM 0 HB2 SER A 14 7.420 8.280 0.910 1.00 0.00 H new ATOM 0 HB3 SER A 14 7.428 9.643 2.012 1.00 0.00 H new ATOM 0 HG SER A 14 9.528 8.686 1.785 1.00 0.00 H new ATOM 237 N ALA A 15 4.290 8.245 3.701 1.00 0.00 N ATOM 238 CA ALA A 15 3.060 8.986 3.937 1.00 0.00 C ATOM 239 C ALA A 15 2.432 9.480 2.636 1.00 0.00 C ATOM 240 O ALA A 15 1.616 10.401 2.640 1.00 0.00 O ATOM 241 CB ALA A 15 3.348 10.147 4.853 1.00 0.00 C ATOM 0 H ALA A 15 4.311 7.320 4.131 1.00 0.00 H new ATOM 0 HA ALA A 15 2.341 8.313 4.404 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.429 10.705 5.033 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.738 9.775 5.800 1.00 0.00 H new ATOM 0 HB3 ALA A 15 4.086 10.802 4.389 1.00 0.00 H new ATOM 247 N TYR A 16 2.817 8.860 1.530 1.00 0.00 N ATOM 248 CA TYR A 16 2.294 9.229 0.218 1.00 0.00 C ATOM 249 C TYR A 16 2.413 10.733 -0.020 1.00 0.00 C ATOM 250 O TYR A 16 1.440 11.473 0.127 1.00 0.00 O ATOM 251 CB TYR A 16 0.835 8.794 0.089 1.00 0.00 C ATOM 252 CG TYR A 16 0.238 9.065 -1.273 1.00 0.00 C ATOM 253 CD1 TYR A 16 0.897 8.671 -2.432 1.00 0.00 C ATOM 254 CD2 TYR A 16 -0.984 9.713 -1.402 1.00 0.00 C ATOM 255 CE1 TYR A 16 0.356 8.917 -3.679 1.00 0.00 C ATOM 256 CE2 TYR A 16 -1.533 9.960 -2.646 1.00 0.00 C ATOM 257 CZ TYR A 16 -0.858 9.561 -3.781 1.00 0.00 C ATOM 258 OH TYR A 16 -1.402 9.807 -5.022 1.00 0.00 O ATOM 0 H TYR A 16 3.492 8.096 1.513 1.00 0.00 H new ATOM 0 HA TYR A 16 2.889 8.716 -0.537 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.763 7.727 0.302 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.243 9.310 0.845 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.848 8.164 -2.356 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.514 10.029 -0.515 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.882 8.606 -4.570 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.485 10.463 -2.729 1.00 0.00 H new ATOM 0 HH TYR A 16 -2.261 10.267 -4.917 1.00 0.00 H new ATOM 268 N ALA A 17 3.611 11.176 -0.387 1.00 0.00 N ATOM 269 CA ALA A 17 3.856 12.591 -0.645 1.00 0.00 C ATOM 270 C ALA A 17 4.282 12.821 -2.090 1.00 0.00 C ATOM 271 O ALA A 17 4.793 11.916 -2.749 1.00 0.00 O ATOM 272 CB ALA A 17 4.913 13.124 0.311 1.00 0.00 C ATOM 0 H ALA A 17 4.427 10.577 -0.512 1.00 0.00 H new ATOM 0 HA ALA A 17 2.925 13.132 -0.480 1.00 0.00 H new ATOM 0 HB1 ALA A 17 5.087 14.181 0.108 1.00 0.00 H new ATOM 0 HB2 ALA A 17 4.569 13.003 1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 17 5.842 12.570 0.172 1.00 0.00 H new ATOM 278 N ALA A 18 4.069 14.039 -2.577 1.00 0.00 N ATOM 279 CA ALA A 18 4.432 14.391 -3.946 1.00 0.00 C ATOM 280 C ALA A 18 3.651 13.556 -4.954 1.00 0.00 C ATOM 281 O ALA A 18 3.319 12.399 -4.692 1.00 0.00 O ATOM 282 CB ALA A 18 5.928 14.215 -4.158 1.00 0.00 C ATOM 0 H ALA A 18 3.647 14.799 -2.044 1.00 0.00 H new ATOM 0 HA ALA A 18 4.175 15.438 -4.105 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.184 14.481 -5.184 1.00 0.00 H new ATOM 0 HB2 ALA A 18 6.472 14.861 -3.469 1.00 0.00 H new ATOM 0 HB3 ALA A 18 6.202 13.176 -3.974 1.00 0.00 H new ATOM 288 N LYS A 19 3.361 14.149 -6.108 1.00 0.00 N ATOM 289 CA LYS A 19 2.620 13.459 -7.156 1.00 0.00 C ATOM 290 C LYS A 19 1.241 13.034 -6.659 1.00 0.00 C ATOM 291 O LYS A 19 0.880 11.858 -6.725 1.00 0.00 O ATOM 292 CB LYS A 19 3.402 12.237 -7.642 1.00 0.00 C ATOM 293 CG LYS A 19 4.430 12.558 -8.714 1.00 0.00 C ATOM 294 CD LYS A 19 5.508 11.488 -8.792 1.00 0.00 C ATOM 295 CE LYS A 19 6.762 11.904 -8.041 1.00 0.00 C ATOM 296 NZ LYS A 19 7.825 10.864 -8.115 1.00 0.00 N ATOM 0 H LYS A 19 3.628 15.106 -6.340 1.00 0.00 H new ATOM 0 HA LYS A 19 2.487 14.150 -7.988 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.907 11.778 -6.792 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.701 11.499 -8.032 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.934 12.647 -9.680 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.889 13.523 -8.502 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.127 10.555 -8.377 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.755 11.295 -9.836 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.140 12.839 -8.455 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.513 12.095 -6.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.663 11.186 -7.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 7.474 9.979 -7.697 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 8.081 10.700 -9.109 1.00 0.00 H new ATOM 310 N ARG A 20 0.474 13.998 -6.161 1.00 0.00 N ATOM 311 CA ARG A 20 -0.864 13.723 -5.652 1.00 0.00 C ATOM 312 C ARG A 20 -1.924 14.062 -6.696 1.00 0.00 C ATOM 313 O ARG A 20 -1.709 14.910 -7.561 1.00 0.00 O ATOM 314 CB ARG A 20 -1.120 14.521 -4.372 1.00 0.00 C ATOM 315 CG ARG A 20 -2.047 13.818 -3.393 1.00 0.00 C ATOM 316 CD ARG A 20 -2.681 14.799 -2.419 1.00 0.00 C ATOM 317 NE ARG A 20 -2.388 14.456 -1.029 1.00 0.00 N ATOM 318 CZ ARG A 20 -1.221 14.700 -0.435 1.00 0.00 C ATOM 319 NH1 ARG A 20 -0.236 15.284 -1.106 1.00 0.00 N ATOM 320 NH2 ARG A 20 -1.040 14.359 0.833 1.00 0.00 N ATOM 0 H ARG A 20 0.756 14.976 -6.099 1.00 0.00 H new ATOM 0 HA ARG A 20 -0.928 12.658 -5.427 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.168 14.719 -3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.549 15.488 -4.636 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -2.829 13.294 -3.943 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -1.488 13.064 -2.839 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.317 15.805 -2.629 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.760 14.813 -2.569 1.00 0.00 H new ATOM 0 HE ARG A 20 -3.120 14.003 -0.482 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.370 15.549 -2.082 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.655 15.468 -0.646 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.794 13.910 1.353 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.147 14.545 1.289 1.00 0.00 H new ATOM 334 N GLN A 21 -3.069 13.393 -6.606 1.00 0.00 N ATOM 335 CA GLN A 21 -4.164 13.623 -7.542 1.00 0.00 C ATOM 336 C GLN A 21 -5.490 13.764 -6.803 1.00 0.00 C ATOM 337 O GLN A 21 -6.264 12.811 -6.707 1.00 0.00 O ATOM 338 CB GLN A 21 -4.249 12.476 -8.551 1.00 0.00 C ATOM 339 CG GLN A 21 -4.691 12.918 -9.937 1.00 0.00 C ATOM 340 CD GLN A 21 -4.171 12.008 -11.032 1.00 0.00 C ATOM 341 OE1 GLN A 21 -4.941 11.309 -11.692 1.00 0.00 O ATOM 342 NE2 GLN A 21 -2.858 12.009 -11.228 1.00 0.00 N ATOM 0 H GLN A 21 -3.263 12.688 -5.895 1.00 0.00 H new ATOM 0 HA GLN A 21 -3.965 14.553 -8.075 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -3.274 11.995 -8.626 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -4.946 11.726 -8.178 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -5.780 12.942 -9.977 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -4.343 13.935 -10.119 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -2.258 12.604 -10.658 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -2.450 11.414 -11.949 1.00 0.00 H new ATOM 351 N ALA A 22 -5.748 14.959 -6.282 1.00 0.00 N ATOM 352 CA ALA A 22 -6.981 15.225 -5.551 1.00 0.00 C ATOM 353 C ALA A 22 -7.751 16.383 -6.178 1.00 0.00 C ATOM 354 O ALA A 22 -7.158 17.320 -6.713 1.00 0.00 O ATOM 355 CB ALA A 22 -6.675 15.523 -4.091 1.00 0.00 C ATOM 0 H ALA A 22 -5.119 15.759 -6.353 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.606 14.334 -5.606 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -7.605 15.720 -3.557 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -6.173 14.666 -3.642 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -6.027 16.397 -4.026 1.00 0.00 H new ATOM 361 N SER A 23 -9.076 16.312 -6.107 1.00 0.00 N ATOM 362 CA SER A 23 -9.928 17.354 -6.668 1.00 0.00 C ATOM 363 C SER A 23 -10.418 18.300 -5.578 1.00 0.00 C ATOM 364 O SER A 23 -10.512 17.862 -4.413 1.00 0.00 O ATOM 365 CB SER A 23 -11.124 16.730 -7.393 1.00 0.00 C ATOM 366 OG SER A 23 -10.700 15.751 -8.325 1.00 0.00 O ATOM 367 OXT SER A 23 -10.703 19.474 -5.898 1.00 0.00 O ATOM 0 H SER A 23 -9.583 15.544 -5.667 1.00 0.00 H new ATOM 0 HA SER A 23 -9.337 17.926 -7.383 1.00 0.00 H new ATOM 0 HB2 SER A 23 -11.798 16.277 -6.666 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.687 17.508 -7.909 1.00 0.00 H new ATOM 0 HG SER A 23 -11.482 15.366 -8.774 1.00 0.00 H new TER 373 SER A 23