USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 198 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 ARG N :NH3+ -156:sc= 0.0111 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0379) USER MOD Single : A 5 HIS : no HD1:sc= -0.113 X(o=-0.11,f=-0.24) USER MOD Single : A 7 SER OG : rot 85:sc= 1.14 USER MOD Single : A 9 GLN : amide:sc= -0.48 K(o=-0.48,f=-1.5) USER MOD Single : A 17 GLN : amide:sc= -1.13 K(o=-1.1,f=-5.3!) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 2.173 -0.150 -0.254 1.00 72.40 N ATOM 2 CA ARG A 1 2.886 -0.351 -1.510 1.00 2.04 C ATOM 3 C ARG A 1 1.917 -0.700 -2.636 1.00 3.34 C ATOM 4 O ARG A 1 0.709 -0.799 -2.420 1.00 25.32 O ATOM 5 CB ARG A 1 3.928 -1.460 -1.357 1.00 63.41 C ATOM 6 CG ARG A 1 5.319 -1.057 -1.818 1.00 63.13 C ATOM 7 CD ARG A 1 6.056 -2.225 -2.455 1.00 33.31 C ATOM 8 NE ARG A 1 7.411 -1.863 -2.860 1.00 50.54 N ATOM 9 CZ ARG A 1 7.684 -1.107 -3.918 1.00 41.21 C ATOM 10 NH1 ARG A 1 6.701 -0.636 -4.672 1.00 74.15 N ATOM 11 NH2 ARG A 1 8.943 -0.820 -4.223 1.00 3.02 N ATOM 0 H1 ARG A 1 2.738 0.457 0.373 1.00 72.40 H new ATOM 0 H2 ARG A 1 1.257 0.305 -0.444 1.00 72.40 H new ATOM 0 H3 ARG A 1 2.014 -1.069 0.206 1.00 72.40 H new ATOM 0 HA ARG A 1 3.391 0.580 -1.765 1.00 2.04 H new ATOM 0 HB2 ARG A 1 3.974 -1.761 -0.310 1.00 63.41 H new ATOM 0 HB3 ARG A 1 3.604 -2.332 -1.926 1.00 63.41 H new ATOM 0 HG2 ARG A 1 5.243 -0.239 -2.535 1.00 63.13 H new ATOM 0 HG3 ARG A 1 5.891 -0.684 -0.968 1.00 63.13 H new ATOM 0 HD2 ARG A 1 6.098 -3.055 -1.749 1.00 33.31 H new ATOM 0 HD3 ARG A 1 5.499 -2.574 -3.325 1.00 33.31 H new ATOM 0 HE ARG A 1 8.190 -2.209 -2.300 1.00 50.54 H new ATOM 0 HH11 ARG A 1 5.732 -0.854 -4.441 1.00 74.15 H new ATOM 0 HH12 ARG A 1 6.914 -0.056 -5.484 1.00 74.15 H new ATOM 0 HH21 ARG A 1 9.703 -1.180 -3.645 1.00 3.02 H new ATOM 0 HH22 ARG A 1 9.151 -0.240 -5.035 1.00 3.02 H new ATOM 25 N TRP A 2 2.455 -0.883 -3.836 1.00 22.42 N ATOM 26 CA TRP A 2 1.638 -1.220 -4.996 1.00 60.50 C ATOM 27 C TRP A 2 1.367 -2.720 -5.054 1.00 43.21 C ATOM 28 O TRP A 2 0.447 -3.169 -5.738 1.00 0.13 O ATOM 29 CB TRP A 2 2.329 -0.764 -6.282 1.00 71.21 C ATOM 30 CG TRP A 2 1.533 -1.053 -7.519 1.00 32.13 C ATOM 31 CD1 TRP A 2 1.709 -2.097 -8.381 1.00 74.13 C ATOM 32 CD2 TRP A 2 0.437 -0.287 -8.031 1.00 43.20 C ATOM 33 NE1 TRP A 2 0.788 -2.026 -9.399 1.00 43.02 N ATOM 34 CE2 TRP A 2 -0.004 -0.925 -9.207 1.00 23.12 C ATOM 35 CE3 TRP A 2 -0.215 0.875 -7.610 1.00 73.11 C ATOM 36 CZ2 TRP A 2 -1.066 -0.438 -9.964 1.00 63.22 C ATOM 37 CZ3 TRP A 2 -1.269 1.357 -8.363 1.00 40.11 C ATOM 38 CH2 TRP A 2 -1.686 0.701 -9.529 1.00 13.12 C ATOM 0 H TRP A 2 3.453 -0.804 -4.031 1.00 22.42 H new ATOM 0 HA TRP A 2 0.684 -0.701 -4.901 1.00 60.50 H new ATOM 0 HB2 TRP A 2 2.519 0.308 -6.223 1.00 71.21 H new ATOM 0 HB3 TRP A 2 3.298 -1.256 -6.359 1.00 71.21 H new ATOM 0 HD1 TRP A 2 2.461 -2.865 -8.278 1.00 74.13 H new ATOM 0 HE1 TRP A 2 0.707 -2.686 -10.172 1.00 43.02 H new ATOM 0 HE3 TRP A 2 0.099 1.387 -6.713 1.00 73.11 H new ATOM 0 HZ2 TRP A 2 -1.389 -0.942 -10.863 1.00 63.22 H new ATOM 0 HZ3 TRP A 2 -1.780 2.255 -8.047 1.00 40.11 H new ATOM 0 HH2 TRP A 2 -2.513 1.103 -10.095 1.00 13.12 H new ATOM 49 N LYS A 3 2.174 -3.491 -4.333 1.00 0.33 N ATOM 50 CA LYS A 3 2.021 -4.940 -4.301 1.00 31.44 C ATOM 51 C LYS A 3 0.643 -5.330 -3.777 1.00 35.44 C ATOM 52 O LYS A 3 0.045 -6.302 -4.239 1.00 32.44 O ATOM 53 CB LYS A 3 3.108 -5.569 -3.426 1.00 34.34 C ATOM 54 CG LYS A 3 2.882 -5.368 -1.937 1.00 71.51 C ATOM 55 CD LYS A 3 3.968 -6.038 -1.113 1.00 25.41 C ATOM 56 CE LYS A 3 3.382 -6.815 0.056 1.00 4.45 C ATOM 57 NZ LYS A 3 2.668 -8.041 -0.394 1.00 55.22 N ATOM 0 H LYS A 3 2.941 -3.136 -3.763 1.00 0.33 H new ATOM 0 HA LYS A 3 2.122 -5.314 -5.320 1.00 31.44 H new ATOM 0 HB2 LYS A 3 3.159 -6.637 -3.636 1.00 34.34 H new ATOM 0 HB3 LYS A 3 4.074 -5.144 -3.699 1.00 34.34 H new ATOM 0 HG2 LYS A 3 2.859 -4.302 -1.712 1.00 71.51 H new ATOM 0 HG3 LYS A 3 1.910 -5.774 -1.658 1.00 71.51 H new ATOM 0 HD2 LYS A 3 4.544 -6.712 -1.747 1.00 25.41 H new ATOM 0 HD3 LYS A 3 4.660 -5.283 -0.739 1.00 25.41 H new ATOM 0 HE2 LYS A 3 4.180 -7.092 0.744 1.00 4.45 H new ATOM 0 HE3 LYS A 3 2.693 -6.176 0.608 1.00 4.45 H new ATOM 0 HZ1 LYS A 3 2.476 -8.652 0.426 1.00 55.22 H new ATOM 0 HZ2 LYS A 3 1.769 -7.774 -0.844 1.00 55.22 H new ATOM 0 HZ3 LYS A 3 3.259 -8.555 -1.078 1.00 55.22 H new ATOM 71 N ARG A 4 0.143 -4.566 -2.811 1.00 44.30 N ATOM 72 CA ARG A 4 -1.165 -4.832 -2.225 1.00 42.30 C ATOM 73 C ARG A 4 -2.282 -4.371 -3.157 1.00 22.01 C ATOM 74 O ARG A 4 -3.383 -4.923 -3.144 1.00 65.23 O ATOM 75 CB ARG A 4 -1.293 -4.130 -0.872 1.00 32.13 C ATOM 76 CG ARG A 4 -2.705 -4.147 -0.308 1.00 62.23 C ATOM 77 CD ARG A 4 -2.706 -4.448 1.182 1.00 31.23 C ATOM 78 NE ARG A 4 -4.049 -4.730 1.683 1.00 61.45 N ATOM 79 CZ ARG A 4 -4.385 -4.659 2.966 1.00 52.24 C ATOM 80 NH1 ARG A 4 -3.482 -4.316 3.873 1.00 4.31 N ATOM 81 NH2 ARG A 4 -5.628 -4.930 3.343 1.00 20.41 N ATOM 0 H ARG A 4 0.624 -3.757 -2.418 1.00 44.30 H new ATOM 0 HA ARG A 4 -1.258 -5.908 -2.079 1.00 42.30 H new ATOM 0 HB2 ARG A 4 -0.620 -4.607 -0.159 1.00 32.13 H new ATOM 0 HB3 ARG A 4 -0.965 -3.096 -0.976 1.00 32.13 H new ATOM 0 HG2 ARG A 4 -3.181 -3.182 -0.486 1.00 62.23 H new ATOM 0 HG3 ARG A 4 -3.298 -4.896 -0.832 1.00 62.23 H new ATOM 0 HD2 ARG A 4 -2.059 -5.302 1.380 1.00 31.23 H new ATOM 0 HD3 ARG A 4 -2.288 -3.599 1.723 1.00 31.23 H new ATOM 0 HE ARG A 4 -4.768 -4.996 1.010 1.00 61.45 H new ATOM 0 HH11 ARG A 4 -2.526 -4.106 3.587 1.00 4.31 H new ATOM 0 HH12 ARG A 4 -3.743 -4.262 4.858 1.00 4.31 H new ATOM 0 HH21 ARG A 4 -6.326 -5.193 2.647 1.00 20.41 H new ATOM 0 HH22 ARG A 4 -5.885 -4.875 4.328 1.00 20.41 H new ATOM 95 N HIS A 5 -1.991 -3.356 -3.964 1.00 12.40 N ATOM 96 CA HIS A 5 -2.971 -2.820 -4.903 1.00 30.53 C ATOM 97 C HIS A 5 -2.950 -3.601 -6.214 1.00 12.25 C ATOM 98 O HIS A 5 -3.901 -3.546 -6.995 1.00 5.14 O ATOM 99 CB HIS A 5 -2.695 -1.341 -5.172 1.00 14.10 C ATOM 100 CG HIS A 5 -3.639 -0.417 -4.465 1.00 73.42 C ATOM 101 ND1 HIS A 5 -5.008 -0.587 -4.476 1.00 63.03 N ATOM 102 CD2 HIS A 5 -3.405 0.689 -3.721 1.00 62.23 C ATOM 103 CE1 HIS A 5 -5.574 0.376 -3.771 1.00 72.04 C ATOM 104 NE2 HIS A 5 -4.623 1.163 -3.302 1.00 13.40 N ATOM 0 H HIS A 5 -1.085 -2.888 -3.987 1.00 12.40 H new ATOM 0 HA HIS A 5 -3.960 -2.921 -4.456 1.00 30.53 H new ATOM 0 HB2 HIS A 5 -1.675 -1.109 -4.866 1.00 14.10 H new ATOM 0 HB3 HIS A 5 -2.756 -1.158 -6.245 1.00 14.10 H new ATOM 0 HD2 HIS A 5 -2.439 1.119 -3.498 1.00 62.23 H new ATOM 0 HE1 HIS A 5 -6.634 0.499 -3.606 1.00 72.04 H new ATOM 0 HE2 HIS A 5 -4.770 1.989 -2.722 1.00 13.40 H new ATOM 112 N ILE A 6 -1.861 -4.325 -6.448 1.00 32.21 N ATOM 113 CA ILE A 6 -1.718 -5.116 -7.664 1.00 23.32 C ATOM 114 C ILE A 6 -1.993 -6.592 -7.395 1.00 44.01 C ATOM 115 O ILE A 6 -2.548 -7.294 -8.240 1.00 22.42 O ATOM 116 CB ILE A 6 -0.309 -4.970 -8.268 1.00 5.23 C ATOM 117 CG1 ILE A 6 -0.246 -5.643 -9.640 1.00 65.40 C ATOM 118 CG2 ILE A 6 0.733 -5.564 -7.332 1.00 2.14 C ATOM 119 CD1 ILE A 6 1.125 -6.181 -9.987 1.00 21.33 C ATOM 0 H ILE A 6 -1.065 -4.380 -5.812 1.00 32.21 H new ATOM 0 HA ILE A 6 -2.451 -4.736 -8.376 1.00 23.32 H new ATOM 0 HB ILE A 6 -0.092 -3.909 -8.395 1.00 5.23 H new ATOM 0 HG12 ILE A 6 -0.966 -6.461 -9.668 1.00 65.40 H new ATOM 0 HG13 ILE A 6 -0.549 -4.925 -10.402 1.00 65.40 H new ATOM 0 HG21 ILE A 6 1.724 -5.453 -7.773 1.00 2.14 H new ATOM 0 HG22 ILE A 6 0.701 -5.043 -6.375 1.00 2.14 H new ATOM 0 HG23 ILE A 6 0.521 -6.622 -7.176 1.00 2.14 H new ATOM 0 HD11 ILE A 6 1.095 -6.644 -10.973 1.00 21.33 H new ATOM 0 HD12 ILE A 6 1.846 -5.364 -9.992 1.00 21.33 H new ATOM 0 HD13 ILE A 6 1.423 -6.923 -9.246 1.00 21.33 H new ATOM 131 N SER A 7 -1.601 -7.055 -6.212 1.00 75.32 N ATOM 132 CA SER A 7 -1.804 -8.449 -5.832 1.00 42.51 C ATOM 133 C SER A 7 -3.249 -8.873 -6.073 1.00 72.04 C ATOM 134 O SER A 7 -3.509 -9.942 -6.625 1.00 20.04 O ATOM 135 CB SER A 7 -1.438 -8.656 -4.361 1.00 71.22 C ATOM 136 OG SER A 7 -0.052 -8.912 -4.211 1.00 74.24 O ATOM 0 H SER A 7 -1.142 -6.486 -5.501 1.00 75.32 H new ATOM 0 HA SER A 7 -1.155 -9.068 -6.452 1.00 42.51 H new ATOM 0 HB2 SER A 7 -1.712 -7.771 -3.787 1.00 71.22 H new ATOM 0 HB3 SER A 7 -2.011 -9.489 -3.954 1.00 71.22 H new ATOM 0 HG SER A 7 0.435 -8.063 -4.174 1.00 74.24 H new ATOM 142 N GLU A 8 -4.186 -8.027 -5.656 1.00 5.30 N ATOM 143 CA GLU A 8 -5.605 -8.314 -5.826 1.00 21.42 C ATOM 144 C GLU A 8 -6.057 -8.003 -7.250 1.00 24.12 C ATOM 145 O GLU A 8 -6.973 -8.636 -7.773 1.00 30.31 O ATOM 146 CB GLU A 8 -6.435 -7.505 -4.827 1.00 71.13 C ATOM 147 CG GLU A 8 -7.927 -7.534 -5.112 1.00 53.41 C ATOM 148 CD GLU A 8 -8.751 -7.839 -3.876 1.00 54.23 C ATOM 149 OE1 GLU A 8 -9.488 -8.848 -3.889 1.00 43.52 O ATOM 150 OE2 GLU A 8 -8.660 -7.069 -2.897 1.00 35.50 O ATOM 0 H GLU A 8 -3.988 -7.137 -5.198 1.00 5.30 H new ATOM 0 HA GLU A 8 -5.759 -9.377 -5.639 1.00 21.42 H new ATOM 0 HB2 GLU A 8 -6.258 -7.891 -3.823 1.00 71.13 H new ATOM 0 HB3 GLU A 8 -6.092 -6.470 -4.836 1.00 71.13 H new ATOM 0 HG2 GLU A 8 -8.234 -6.571 -5.520 1.00 53.41 H new ATOM 0 HG3 GLU A 8 -8.133 -8.284 -5.876 1.00 53.41 H new ATOM 157 N GLN A 9 -5.407 -7.023 -7.870 1.00 23.35 N ATOM 158 CA GLN A 9 -5.742 -6.627 -9.232 1.00 73.01 C ATOM 159 C GLN A 9 -5.262 -7.669 -10.236 1.00 64.42 C ATOM 160 O GLN A 9 -6.059 -8.252 -10.972 1.00 72.02 O ATOM 161 CB GLN A 9 -5.124 -5.266 -9.557 1.00 13.13 C ATOM 162 CG GLN A 9 -5.530 -4.722 -10.917 1.00 72.31 C ATOM 163 CD GLN A 9 -5.890 -3.250 -10.874 1.00 24.23 C ATOM 164 OE1 GLN A 9 -5.187 -2.446 -10.261 1.00 41.55 O ATOM 165 NE2 GLN A 9 -6.989 -2.890 -11.525 1.00 50.43 N ATOM 0 H GLN A 9 -4.646 -6.489 -7.450 1.00 23.35 H new ATOM 0 HA GLN A 9 -6.827 -6.552 -9.305 1.00 73.01 H new ATOM 0 HB2 GLN A 9 -5.415 -4.551 -8.787 1.00 13.13 H new ATOM 0 HB3 GLN A 9 -4.038 -5.351 -9.519 1.00 13.13 H new ATOM 0 HG2 GLN A 9 -4.713 -4.872 -11.622 1.00 72.31 H new ATOM 0 HG3 GLN A 9 -6.382 -5.290 -11.291 1.00 72.31 H new ATOM 0 HE21 GLN A 9 -7.541 -3.590 -12.020 1.00 50.43 H new ATOM 0 HE22 GLN A 9 -7.281 -1.913 -11.531 1.00 50.43 H new ATOM 174 N LEU A 10 -3.954 -7.900 -10.262 1.00 5.23 N ATOM 175 CA LEU A 10 -3.366 -8.872 -11.176 1.00 63.53 C ATOM 176 C LEU A 10 -4.071 -10.220 -11.065 1.00 74.13 C ATOM 177 O LEU A 10 -4.057 -11.018 -12.002 1.00 74.44 O ATOM 178 CB LEU A 10 -1.873 -9.040 -10.884 1.00 55.32 C ATOM 179 CG LEU A 10 -1.520 -9.671 -9.537 1.00 41.11 C ATOM 180 CD1 LEU A 10 -1.391 -11.180 -9.672 1.00 72.22 C ATOM 181 CD2 LEU A 10 -0.234 -9.071 -8.988 1.00 64.03 C ATOM 0 H LEU A 10 -3.280 -7.427 -9.660 1.00 5.23 H new ATOM 0 HA LEU A 10 -3.492 -8.499 -12.192 1.00 63.53 H new ATOM 0 HB2 LEU A 10 -1.435 -9.650 -11.674 1.00 55.32 H new ATOM 0 HB3 LEU A 10 -1.400 -8.060 -10.939 1.00 55.32 H new ATOM 0 HG LEU A 10 -2.326 -9.457 -8.835 1.00 41.11 H new ATOM 0 HD11 LEU A 10 -1.139 -11.612 -8.703 1.00 72.22 H new ATOM 0 HD12 LEU A 10 -2.336 -11.596 -10.020 1.00 72.22 H new ATOM 0 HD13 LEU A 10 -0.605 -11.415 -10.389 1.00 72.22 H new ATOM 0 HD21 LEU A 10 0.002 -9.532 -8.029 1.00 64.03 H new ATOM 0 HD22 LEU A 10 0.581 -9.254 -9.689 1.00 64.03 H new ATOM 0 HD23 LEU A 10 -0.362 -7.997 -8.853 1.00 64.03 H new ATOM 193 N ARG A 11 -4.689 -10.466 -9.915 1.00 13.45 N ATOM 194 CA ARG A 11 -5.402 -11.716 -9.681 1.00 63.14 C ATOM 195 C ARG A 11 -6.592 -11.848 -10.627 1.00 30.11 C ATOM 196 O ARG A 11 -6.702 -12.823 -11.370 1.00 64.24 O ATOM 197 CB ARG A 11 -5.879 -11.793 -8.230 1.00 23.11 C ATOM 198 CG ARG A 11 -6.153 -13.210 -7.753 1.00 73.15 C ATOM 199 CD ARG A 11 -7.431 -13.284 -6.932 1.00 2.21 C ATOM 200 NE ARG A 11 -7.289 -14.167 -5.778 1.00 30.33 N ATOM 201 CZ ARG A 11 -8.107 -14.146 -4.731 1.00 43.10 C ATOM 202 NH1 ARG A 11 -9.119 -13.291 -4.694 1.00 53.21 N ATOM 203 NH2 ARG A 11 -7.913 -14.981 -3.719 1.00 24.53 N ATOM 0 H ARG A 11 -4.710 -9.815 -9.130 1.00 13.45 H new ATOM 0 HA ARG A 11 -4.714 -12.539 -9.873 1.00 63.14 H new ATOM 0 HB2 ARG A 11 -5.126 -11.341 -7.585 1.00 23.11 H new ATOM 0 HB3 ARG A 11 -6.788 -11.201 -8.123 1.00 23.11 H new ATOM 0 HG2 ARG A 11 -6.232 -13.875 -8.613 1.00 73.15 H new ATOM 0 HG3 ARG A 11 -5.313 -13.562 -7.154 1.00 73.15 H new ATOM 0 HD2 ARG A 11 -7.702 -12.284 -6.592 1.00 2.21 H new ATOM 0 HD3 ARG A 11 -8.247 -13.639 -7.562 1.00 2.21 H new ATOM 0 HE ARG A 11 -6.520 -14.837 -5.775 1.00 30.33 H new ATOM 0 HH11 ARG A 11 -9.271 -12.647 -5.470 1.00 53.21 H new ATOM 0 HH12 ARG A 11 -9.746 -13.277 -3.889 1.00 53.21 H new ATOM 0 HH21 ARG A 11 -7.135 -15.640 -3.744 1.00 24.53 H new ATOM 0 HH22 ARG A 11 -8.542 -14.964 -2.916 1.00 24.53 H new ATOM 217 N ARG A 12 -7.481 -10.861 -10.592 1.00 50.22 N ATOM 218 CA ARG A 12 -8.664 -10.868 -11.444 1.00 40.43 C ATOM 219 C ARG A 12 -8.335 -10.334 -12.835 1.00 40.34 C ATOM 220 O ARG A 12 -8.730 -10.918 -13.845 1.00 1.24 O ATOM 221 CB ARG A 12 -9.777 -10.028 -10.814 1.00 72.45 C ATOM 222 CG ARG A 12 -10.068 -10.390 -9.367 1.00 43.00 C ATOM 223 CD ARG A 12 -11.516 -10.103 -9.001 1.00 64.21 C ATOM 224 NE ARG A 12 -12.375 -11.263 -9.219 1.00 74.42 N ATOM 225 CZ ARG A 12 -12.429 -12.303 -8.395 1.00 33.54 C ATOM 226 NH1 ARG A 12 -11.678 -12.328 -7.303 1.00 4.23 N ATOM 227 NH2 ARG A 12 -13.237 -13.322 -8.661 1.00 50.13 N ATOM 0 H ARG A 12 -7.405 -10.046 -9.983 1.00 50.22 H new ATOM 0 HA ARG A 12 -9.006 -11.899 -11.540 1.00 40.43 H new ATOM 0 HB2 ARG A 12 -9.501 -8.975 -10.868 1.00 72.45 H new ATOM 0 HB3 ARG A 12 -10.688 -10.149 -11.400 1.00 72.45 H new ATOM 0 HG2 ARG A 12 -9.853 -11.446 -9.205 1.00 43.00 H new ATOM 0 HG3 ARG A 12 -9.407 -9.826 -8.710 1.00 43.00 H new ATOM 0 HD2 ARG A 12 -11.573 -9.801 -7.955 1.00 64.21 H new ATOM 0 HD3 ARG A 12 -11.881 -9.265 -9.595 1.00 64.21 H new ATOM 0 HE ARG A 12 -12.966 -11.275 -10.050 1.00 74.42 H new ATOM 0 HH11 ARG A 12 -11.056 -11.547 -7.094 1.00 4.23 H new ATOM 0 HH12 ARG A 12 -11.722 -13.128 -6.672 1.00 4.23 H new ATOM 0 HH21 ARG A 12 -13.818 -13.307 -9.499 1.00 50.13 H new ATOM 0 HH22 ARG A 12 -13.277 -14.120 -8.027 1.00 50.13 H new ATOM 241 N ARG A 13 -7.610 -9.221 -12.880 1.00 52.33 N ATOM 242 CA ARG A 13 -7.230 -8.607 -14.147 1.00 23.21 C ATOM 243 C ARG A 13 -5.712 -8.507 -14.268 1.00 60.14 C ATOM 244 O ARG A 13 -5.123 -7.467 -13.973 1.00 61.12 O ATOM 245 CB ARG A 13 -7.855 -7.217 -14.273 1.00 1.34 C ATOM 246 CG ARG A 13 -8.971 -7.141 -15.302 1.00 64.32 C ATOM 247 CD ARG A 13 -10.328 -6.958 -14.641 1.00 5.13 C ATOM 248 NE ARG A 13 -11.311 -6.387 -15.557 1.00 44.24 N ATOM 249 CZ ARG A 13 -11.305 -5.116 -15.943 1.00 4.44 C ATOM 250 NH1 ARG A 13 -10.372 -4.288 -15.493 1.00 43.42 N ATOM 251 NH2 ARG A 13 -12.233 -4.670 -16.780 1.00 30.34 N ATOM 0 H ARG A 13 -7.274 -8.726 -12.054 1.00 52.33 H new ATOM 0 HA ARG A 13 -7.601 -9.239 -14.954 1.00 23.21 H new ATOM 0 HB2 ARG A 13 -8.247 -6.915 -13.302 1.00 1.34 H new ATOM 0 HB3 ARG A 13 -7.077 -6.501 -14.540 1.00 1.34 H new ATOM 0 HG2 ARG A 13 -8.783 -6.312 -15.984 1.00 64.32 H new ATOM 0 HG3 ARG A 13 -8.977 -8.051 -15.901 1.00 64.32 H new ATOM 0 HD2 ARG A 13 -10.687 -7.921 -14.278 1.00 5.13 H new ATOM 0 HD3 ARG A 13 -10.223 -6.309 -13.772 1.00 5.13 H new ATOM 0 HE ARG A 13 -12.043 -6.998 -15.921 1.00 44.24 H new ATOM 0 HH11 ARG A 13 -9.657 -4.627 -14.849 1.00 43.42 H new ATOM 0 HH12 ARG A 13 -10.369 -3.312 -15.791 1.00 43.42 H new ATOM 0 HH21 ARG A 13 -12.953 -5.303 -17.128 1.00 30.34 H new ATOM 0 HH22 ARG A 13 -12.227 -3.694 -17.075 1.00 30.34 H new ATOM 265 N ASP A 14 -5.086 -9.595 -14.704 1.00 3.32 N ATOM 266 CA ASP A 14 -3.637 -9.630 -14.865 1.00 3.41 C ATOM 267 C ASP A 14 -3.172 -8.553 -15.841 1.00 13.03 C ATOM 268 O ASP A 14 -1.988 -8.221 -15.896 1.00 52.32 O ATOM 269 CB ASP A 14 -3.190 -11.008 -15.356 1.00 2.52 C ATOM 270 CG ASP A 14 -3.539 -11.245 -16.812 1.00 10.40 C ATOM 271 OD1 ASP A 14 -4.613 -10.780 -17.248 1.00 52.22 O ATOM 272 OD2 ASP A 14 -2.738 -11.894 -17.516 1.00 22.14 O ATOM 0 H ASP A 14 -5.559 -10.464 -14.952 1.00 3.32 H new ATOM 0 HA ASP A 14 -3.184 -9.434 -13.893 1.00 3.41 H new ATOM 0 HB2 ASP A 14 -2.113 -11.106 -15.223 1.00 2.52 H new ATOM 0 HB3 ASP A 14 -3.658 -11.778 -14.743 1.00 2.52 H new ATOM 277 N ARG A 15 -4.112 -8.013 -16.609 1.00 54.41 N ATOM 278 CA ARG A 15 -3.799 -6.975 -17.584 1.00 71.45 C ATOM 279 C ARG A 15 -2.831 -5.952 -16.998 1.00 65.41 C ATOM 280 O ARG A 15 -1.929 -5.471 -17.685 1.00 5.31 O ATOM 281 CB ARG A 15 -5.079 -6.276 -18.046 1.00 10.24 C ATOM 282 CG ARG A 15 -6.136 -7.229 -18.578 1.00 33.22 C ATOM 283 CD ARG A 15 -6.593 -6.832 -19.973 1.00 62.30 C ATOM 284 NE ARG A 15 -5.911 -7.600 -21.011 1.00 62.32 N ATOM 285 CZ ARG A 15 -5.934 -7.277 -22.299 1.00 73.15 C ATOM 286 NH1 ARG A 15 -6.602 -6.206 -22.706 1.00 2.04 N ATOM 287 NH2 ARG A 15 -5.289 -8.026 -23.184 1.00 43.14 N ATOM 0 H ARG A 15 -5.097 -8.277 -16.575 1.00 54.41 H new ATOM 0 HA ARG A 15 -3.323 -7.450 -18.442 1.00 71.45 H new ATOM 0 HB2 ARG A 15 -5.497 -5.713 -17.211 1.00 10.24 H new ATOM 0 HB3 ARG A 15 -4.828 -5.554 -18.824 1.00 10.24 H new ATOM 0 HG2 ARG A 15 -5.736 -8.243 -18.600 1.00 33.22 H new ATOM 0 HG3 ARG A 15 -6.992 -7.239 -17.903 1.00 33.22 H new ATOM 0 HD2 ARG A 15 -7.669 -6.983 -20.059 1.00 62.30 H new ATOM 0 HD3 ARG A 15 -6.407 -5.769 -20.127 1.00 62.30 H new ATOM 0 HE ARG A 15 -5.388 -8.430 -20.731 1.00 62.32 H new ATOM 0 HH11 ARG A 15 -7.100 -5.628 -22.029 1.00 2.04 H new ATOM 0 HH12 ARG A 15 -6.618 -5.960 -23.696 1.00 2.04 H new ATOM 0 HH21 ARG A 15 -4.775 -8.851 -22.875 1.00 43.14 H new ATOM 0 HH22 ARG A 15 -5.307 -7.777 -24.173 1.00 43.14 H new ATOM 301 N LEU A 16 -3.024 -5.625 -15.725 1.00 45.34 N ATOM 302 CA LEU A 16 -2.168 -4.658 -15.046 1.00 24.31 C ATOM 303 C LEU A 16 -0.757 -5.211 -14.869 1.00 2.44 C ATOM 304 O LEU A 16 0.222 -4.575 -15.259 1.00 52.30 O ATOM 305 CB LEU A 16 -2.759 -4.293 -13.684 1.00 13.45 C ATOM 306 CG LEU A 16 -1.758 -3.865 -12.610 1.00 31.23 C ATOM 307 CD1 LEU A 16 -0.960 -2.657 -13.074 1.00 53.34 C ATOM 308 CD2 LEU A 16 -2.475 -3.563 -11.302 1.00 51.51 C ATOM 0 H LEU A 16 -3.765 -6.015 -15.142 1.00 45.34 H new ATOM 0 HA LEU A 16 -2.113 -3.761 -15.663 1.00 24.31 H new ATOM 0 HB2 LEU A 16 -3.476 -3.485 -13.827 1.00 13.45 H new ATOM 0 HB3 LEU A 16 -3.317 -5.152 -13.311 1.00 13.45 H new ATOM 0 HG LEU A 16 -1.064 -4.688 -12.439 1.00 31.23 H new ATOM 0 HD11 LEU A 16 -0.253 -2.367 -12.296 1.00 53.34 H new ATOM 0 HD12 LEU A 16 -0.415 -2.908 -13.984 1.00 53.34 H new ATOM 0 HD13 LEU A 16 -1.639 -1.828 -13.275 1.00 53.34 H new ATOM 0 HD21 LEU A 16 -1.747 -3.260 -10.549 1.00 51.51 H new ATOM 0 HD22 LEU A 16 -3.192 -2.757 -11.458 1.00 51.51 H new ATOM 0 HD23 LEU A 16 -3.000 -4.455 -10.960 1.00 51.51 H new ATOM 320 N GLN A 17 -0.661 -6.398 -14.279 1.00 74.14 N ATOM 321 CA GLN A 17 0.630 -7.036 -14.052 1.00 72.13 C ATOM 322 C GLN A 17 1.453 -7.072 -15.336 1.00 14.20 C ATOM 323 O GLN A 17 2.675 -6.926 -15.306 1.00 33.14 O ATOM 324 CB GLN A 17 0.434 -8.456 -13.518 1.00 71.25 C ATOM 325 CG GLN A 17 1.715 -9.273 -13.477 1.00 45.20 C ATOM 326 CD GLN A 17 1.566 -10.553 -12.678 1.00 44.43 C ATOM 327 OE1 GLN A 17 0.456 -10.956 -12.332 1.00 72.22 O ATOM 328 NE2 GLN A 17 2.688 -11.199 -12.381 1.00 75.21 N ATOM 0 H GLN A 17 -1.462 -6.937 -13.950 1.00 74.14 H new ATOM 0 HA GLN A 17 1.172 -6.448 -13.311 1.00 72.13 H new ATOM 0 HB2 GLN A 17 0.015 -8.403 -12.513 1.00 71.25 H new ATOM 0 HB3 GLN A 17 -0.296 -8.972 -14.141 1.00 71.25 H new ATOM 0 HG2 GLN A 17 2.018 -9.518 -14.495 1.00 45.20 H new ATOM 0 HG3 GLN A 17 2.513 -8.670 -13.044 1.00 45.20 H new ATOM 0 HE21 GLN A 17 3.587 -10.828 -12.689 1.00 75.21 H new ATOM 0 HE22 GLN A 17 2.651 -12.066 -11.845 1.00 75.21 H new ATOM 337 N ARG A 18 0.775 -7.267 -16.462 1.00 53.13 N ATOM 338 CA ARG A 18 1.443 -7.323 -17.757 1.00 24.35 C ATOM 339 C ARG A 18 1.621 -5.924 -18.338 1.00 41.12 C ATOM 340 O ARG A 18 2.509 -5.691 -19.158 1.00 74.04 O ATOM 341 CB ARG A 18 0.646 -8.194 -18.729 1.00 52.11 C ATOM 342 CG ARG A 18 1.183 -8.168 -20.151 1.00 30.23 C ATOM 343 CD ARG A 18 0.355 -9.047 -21.075 1.00 62.41 C ATOM 344 NE ARG A 18 0.435 -8.608 -22.465 1.00 41.54 N ATOM 345 CZ ARG A 18 -0.365 -9.058 -23.426 1.00 2.43 C ATOM 346 NH1 ARG A 18 -1.300 -9.955 -23.148 1.00 21.45 N ATOM 347 NH2 ARG A 18 -0.230 -8.609 -24.667 1.00 74.23 N ATOM 0 H ARG A 18 -0.237 -7.389 -16.504 1.00 53.13 H new ATOM 0 HA ARG A 18 2.429 -7.764 -17.610 1.00 24.35 H new ATOM 0 HB2 ARG A 18 0.648 -9.222 -18.368 1.00 52.11 H new ATOM 0 HB3 ARG A 18 -0.392 -7.861 -18.735 1.00 52.11 H new ATOM 0 HG2 ARG A 18 1.181 -7.144 -20.523 1.00 30.23 H new ATOM 0 HG3 ARG A 18 2.219 -8.507 -20.156 1.00 30.23 H new ATOM 0 HD2 ARG A 18 0.700 -10.078 -21.000 1.00 62.41 H new ATOM 0 HD3 ARG A 18 -0.685 -9.035 -20.750 1.00 62.41 H new ATOM 0 HE ARG A 18 1.144 -7.918 -22.712 1.00 41.54 H new ATOM 0 HH11 ARG A 18 -1.407 -10.302 -22.195 1.00 21.45 H new ATOM 0 HH12 ARG A 18 -1.913 -10.299 -23.887 1.00 21.45 H new ATOM 0 HH21 ARG A 18 0.488 -7.918 -24.884 1.00 74.23 H new ATOM 0 HH22 ARG A 18 -0.844 -8.955 -25.404 1.00 74.23 H new ATOM 361 N GLN A 19 0.771 -4.997 -17.908 1.00 31.42 N ATOM 362 CA GLN A 19 0.834 -3.622 -18.387 1.00 52.21 C ATOM 363 C GLN A 19 2.223 -3.032 -18.168 1.00 41.00 C ATOM 364 O GLN A 19 2.926 -2.702 -19.123 1.00 73.40 O ATOM 365 CB GLN A 19 -0.215 -2.764 -17.678 1.00 12.33 C ATOM 366 CG GLN A 19 -0.480 -1.434 -18.365 1.00 63.03 C ATOM 367 CD GLN A 19 -0.817 -0.327 -17.386 1.00 32.43 C ATOM 368 OE1 GLN A 19 -0.012 0.573 -17.146 1.00 64.35 O ATOM 369 NE2 GLN A 19 -2.013 -0.388 -16.813 1.00 35.13 N ATOM 0 H GLN A 19 0.031 -5.174 -17.229 1.00 31.42 H new ATOM 0 HA GLN A 19 0.626 -3.627 -19.457 1.00 52.21 H new ATOM 0 HB2 GLN A 19 -1.148 -3.324 -17.616 1.00 12.33 H new ATOM 0 HB3 GLN A 19 0.112 -2.576 -16.655 1.00 12.33 H new ATOM 0 HG2 GLN A 19 0.398 -1.147 -18.943 1.00 63.03 H new ATOM 0 HG3 GLN A 19 -1.302 -1.552 -19.071 1.00 63.03 H new ATOM 0 HE21 GLN A 19 -2.649 -1.152 -17.041 1.00 35.13 H new ATOM 0 HE22 GLN A 19 -2.296 0.329 -16.145 1.00 35.13 H new ATOM 378 N ALA A 20 2.612 -2.901 -16.904 1.00 65.51 N ATOM 379 CA ALA A 20 3.918 -2.353 -16.560 1.00 3.12 C ATOM 380 C ALA A 20 5.012 -3.405 -16.708 1.00 21.25 C ATOM 381 O ALA A 20 5.928 -3.253 -17.517 1.00 1.23 O ATOM 382 CB ALA A 20 3.902 -1.801 -15.142 1.00 31.31 C ATOM 0 H ALA A 20 2.041 -3.167 -16.101 1.00 65.51 H new ATOM 0 HA ALA A 20 4.137 -1.540 -17.252 1.00 3.12 H new ATOM 0 HB1 ALA A 20 4.884 -1.395 -14.899 1.00 31.31 H new ATOM 0 HB2 ALA A 20 3.154 -1.012 -15.067 1.00 31.31 H new ATOM 0 HB3 ALA A 20 3.657 -2.601 -14.443 1.00 31.31 H new