USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 202 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 GLN : amide:sc= -0.0713 K(o=-0.071,f=-0.72) USER MOD Single : A 1 GLN N :NH3+ -162:sc= -0.0306 (180deg=-0.464) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.197 K(o=-0.2,f=-0.77) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 85:sc= -0.21 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 81:sc= 0.627 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.513 0.038 -0.544 1.00 33.41 N ATOM 2 CA GLN A 1 2.393 0.172 -1.699 1.00 13.13 C ATOM 3 C GLN A 1 1.790 1.115 -2.735 1.00 62.54 C ATOM 4 O GLN A 1 0.574 1.150 -2.924 1.00 0.14 O ATOM 5 CB GLN A 1 2.656 -1.197 -2.328 1.00 54.13 C ATOM 6 CG GLN A 1 2.985 -2.280 -1.314 1.00 32.12 C ATOM 7 CD GLN A 1 4.139 -1.900 -0.408 1.00 0.44 C ATOM 8 OE1 GLN A 1 5.054 -1.184 -0.816 1.00 22.10 O ATOM 9 NE2 GLN A 1 4.102 -2.377 0.831 1.00 51.01 N ATOM 0 H1 GLN A 1 2.051 -0.344 0.260 1.00 33.41 H new ATOM 0 H2 GLN A 1 1.127 0.970 -0.291 1.00 33.41 H new ATOM 0 H3 GLN A 1 0.732 -0.608 -0.776 1.00 33.41 H new ATOM 0 HA GLN A 1 3.338 0.594 -1.358 1.00 13.13 H new ATOM 0 HB2 GLN A 1 1.778 -1.500 -2.899 1.00 54.13 H new ATOM 0 HB3 GLN A 1 3.481 -1.110 -3.035 1.00 54.13 H new ATOM 0 HG2 GLN A 1 2.103 -2.484 -0.707 1.00 32.12 H new ATOM 0 HG3 GLN A 1 3.230 -3.203 -1.840 1.00 32.12 H new ATOM 0 HE21 GLN A 1 3.324 -2.967 1.127 1.00 51.01 H new ATOM 0 HE22 GLN A 1 4.851 -2.153 1.486 1.00 51.01 H new ATOM 18 N ARG A 2 2.649 1.877 -3.405 1.00 32.50 N ATOM 19 CA ARG A 2 2.201 2.821 -4.422 1.00 33.44 C ATOM 20 C ARG A 2 1.849 2.097 -5.718 1.00 62.03 C ATOM 21 O ARG A 2 0.849 2.410 -6.364 1.00 41.11 O ATOM 22 CB ARG A 2 3.283 3.869 -4.687 1.00 70.42 C ATOM 23 CG ARG A 2 3.937 4.402 -3.423 1.00 42.44 C ATOM 24 CD ARG A 2 5.399 4.750 -3.657 1.00 10.11 C ATOM 25 NE ARG A 2 6.116 4.972 -2.404 1.00 32.20 N ATOM 26 CZ ARG A 2 6.038 6.097 -1.702 1.00 31.32 C ATOM 27 NH1 ARG A 2 5.278 7.097 -2.128 1.00 24.44 N ATOM 28 NH2 ARG A 2 6.720 6.223 -0.571 1.00 23.12 N ATOM 0 H ARG A 2 3.659 1.859 -3.262 1.00 32.50 H new ATOM 0 HA ARG A 2 1.306 3.320 -4.051 1.00 33.44 H new ATOM 0 HB2 ARG A 2 4.050 3.433 -5.327 1.00 70.42 H new ATOM 0 HB3 ARG A 2 2.844 4.701 -5.237 1.00 70.42 H new ATOM 0 HG2 ARG A 2 3.401 5.287 -3.080 1.00 42.44 H new ATOM 0 HG3 ARG A 2 3.861 3.657 -2.631 1.00 42.44 H new ATOM 0 HD2 ARG A 2 5.879 3.944 -4.212 1.00 10.11 H new ATOM 0 HD3 ARG A 2 5.464 5.645 -4.275 1.00 10.11 H new ATOM 0 HE ARG A 2 6.709 4.222 -2.049 1.00 32.20 H new ATOM 0 HH11 ARG A 2 4.752 7.003 -2.997 1.00 24.44 H new ATOM 0 HH12 ARG A 2 5.220 7.960 -1.587 1.00 24.44 H new ATOM 0 HH21 ARG A 2 7.305 5.456 -0.240 1.00 23.12 H new ATOM 0 HH22 ARG A 2 6.660 7.087 -0.033 1.00 23.12 H new ATOM 42 N SER A 3 2.679 1.128 -6.093 1.00 52.41 N ATOM 43 CA SER A 3 2.458 0.363 -7.315 1.00 2.24 C ATOM 44 C SER A 3 1.106 -0.343 -7.277 1.00 3.13 C ATOM 45 O SER A 3 0.398 -0.405 -8.281 1.00 11.14 O ATOM 46 CB SER A 3 3.577 -0.662 -7.508 1.00 33.50 C ATOM 47 OG SER A 3 3.556 -1.198 -8.820 1.00 24.02 O ATOM 0 H SER A 3 3.510 0.854 -5.568 1.00 52.41 H new ATOM 0 HA SER A 3 2.462 1.057 -8.155 1.00 2.24 H new ATOM 0 HB2 SER A 3 4.542 -0.192 -7.319 1.00 33.50 H new ATOM 0 HB3 SER A 3 3.467 -1.467 -6.781 1.00 33.50 H new ATOM 0 HG SER A 3 4.282 -1.849 -8.919 1.00 24.02 H new ATOM 53 N ASN A 4 0.756 -0.874 -6.110 1.00 33.01 N ATOM 54 CA ASN A 4 -0.511 -1.577 -5.940 1.00 2.23 C ATOM 55 C ASN A 4 -1.655 -0.591 -5.721 1.00 23.21 C ATOM 56 O ASN A 4 -2.824 -0.931 -5.900 1.00 73.24 O ATOM 57 CB ASN A 4 -0.425 -2.546 -4.759 1.00 74.31 C ATOM 58 CG ASN A 4 0.632 -3.614 -4.963 1.00 72.34 C ATOM 59 OD1 ASN A 4 1.475 -3.843 -4.096 1.00 11.20 O ATOM 60 ND2 ASN A 4 0.591 -4.274 -6.115 1.00 61.11 N ATOM 0 H ASN A 4 1.331 -0.831 -5.269 1.00 33.01 H new ATOM 0 HA ASN A 4 -0.711 -2.141 -6.851 1.00 2.23 H new ATOM 0 HB2 ASN A 4 -0.202 -1.987 -3.850 1.00 74.31 H new ATOM 0 HB3 ASN A 4 -1.395 -3.022 -4.612 1.00 74.31 H new ATOM 0 HD21 ASN A 4 1.276 -5.004 -6.309 1.00 61.11 H new ATOM 0 HD22 ASN A 4 -0.126 -4.051 -6.805 1.00 61.11 H new ATOM 67 N PHE A 5 -1.309 0.632 -5.333 1.00 24.22 N ATOM 68 CA PHE A 5 -2.306 1.667 -5.089 1.00 41.41 C ATOM 69 C PHE A 5 -3.022 2.048 -6.382 1.00 3.02 C ATOM 70 O PHE A 5 -4.230 2.285 -6.389 1.00 73.40 O ATOM 71 CB PHE A 5 -1.648 2.904 -4.474 1.00 42.31 C ATOM 72 CG PHE A 5 -2.633 3.928 -3.988 1.00 51.53 C ATOM 73 CD1 PHE A 5 -3.089 4.927 -4.834 1.00 61.55 C ATOM 74 CD2 PHE A 5 -3.104 3.893 -2.686 1.00 20.03 C ATOM 75 CE1 PHE A 5 -3.995 5.871 -4.390 1.00 21.44 C ATOM 76 CE2 PHE A 5 -4.011 4.834 -2.235 1.00 45.23 C ATOM 77 CZ PHE A 5 -4.457 5.824 -3.089 1.00 33.31 C ATOM 0 H PHE A 5 -0.346 0.930 -5.181 1.00 24.22 H new ATOM 0 HA PHE A 5 -3.042 1.270 -4.390 1.00 41.41 H new ATOM 0 HB2 PHE A 5 -1.018 2.594 -3.641 1.00 42.31 H new ATOM 0 HB3 PHE A 5 -0.994 3.364 -5.215 1.00 42.31 H new ATOM 0 HD1 PHE A 5 -2.732 4.968 -5.852 1.00 61.55 H new ATOM 0 HD2 PHE A 5 -2.758 3.121 -2.015 1.00 20.03 H new ATOM 0 HE1 PHE A 5 -4.342 6.645 -5.059 1.00 21.44 H new ATOM 0 HE2 PHE A 5 -4.370 4.795 -1.217 1.00 45.23 H new ATOM 0 HZ PHE A 5 -5.166 6.560 -2.740 1.00 33.31 H new ATOM 87 N HIS A 6 -2.267 2.106 -7.474 1.00 62.34 N ATOM 88 CA HIS A 6 -2.828 2.458 -8.774 1.00 33.42 C ATOM 89 C HIS A 6 -3.956 1.503 -9.155 1.00 11.32 C ATOM 90 O HIS A 6 -5.087 1.913 -9.416 1.00 52.32 O ATOM 91 CB HIS A 6 -1.739 2.433 -9.847 1.00 15.10 C ATOM 92 CG HIS A 6 -1.112 3.770 -10.094 1.00 4.32 C ATOM 93 ND1 HIS A 6 -1.361 4.522 -11.223 1.00 0.05 N ATOM 94 CD2 HIS A 6 -0.241 4.491 -9.348 1.00 72.25 C ATOM 95 CE1 HIS A 6 -0.670 5.646 -11.162 1.00 2.23 C ATOM 96 NE2 HIS A 6 0.018 5.652 -10.034 1.00 12.10 N ATOM 0 H HIS A 6 -1.265 1.914 -7.485 1.00 62.34 H new ATOM 0 HA HIS A 6 -3.236 3.466 -8.705 1.00 33.42 H new ATOM 0 HB2 HIS A 6 -0.964 1.727 -9.550 1.00 15.10 H new ATOM 0 HB3 HIS A 6 -2.167 2.064 -10.779 1.00 15.10 H new ATOM 0 HD2 HIS A 6 0.173 4.206 -8.392 1.00 72.25 H new ATOM 0 HE1 HIS A 6 -0.668 6.427 -11.908 1.00 2.23 H new ATOM 0 HE2 HIS A 6 0.640 6.398 -9.723 1.00 12.10 H new ATOM 104 N PRO A 7 -3.643 0.200 -9.188 1.00 61.54 N ATOM 105 CA PRO A 7 -4.616 -0.840 -9.537 1.00 14.34 C ATOM 106 C PRO A 7 -5.680 -1.022 -8.459 1.00 62.41 C ATOM 107 O PRO A 7 -6.783 -1.495 -8.735 1.00 72.30 O ATOM 108 CB PRO A 7 -3.759 -2.102 -9.661 1.00 41.41 C ATOM 109 CG PRO A 7 -2.572 -1.839 -8.800 1.00 21.42 C ATOM 110 CD PRO A 7 -2.315 -0.361 -8.888 1.00 45.43 C ATOM 0 HA PRO A 7 -5.168 -0.594 -10.444 1.00 14.34 H new ATOM 0 HB2 PRO A 7 -4.303 -2.985 -9.326 1.00 41.41 H new ATOM 0 HB3 PRO A 7 -3.466 -2.282 -10.695 1.00 41.41 H new ATOM 0 HG2 PRO A 7 -2.762 -2.141 -7.770 1.00 21.42 H new ATOM 0 HG3 PRO A 7 -1.707 -2.406 -9.144 1.00 21.42 H new ATOM 0 HD2 PRO A 7 -1.914 0.033 -7.954 1.00 45.43 H new ATOM 0 HD3 PRO A 7 -1.593 -0.125 -9.670 1.00 45.43 H new ATOM 118 N LEU A 8 -5.342 -0.645 -7.231 1.00 41.21 N ATOM 119 CA LEU A 8 -6.269 -0.767 -6.111 1.00 44.50 C ATOM 120 C LEU A 8 -7.245 0.405 -6.082 1.00 70.03 C ATOM 121 O LEU A 8 -8.339 0.300 -5.530 1.00 15.24 O ATOM 122 CB LEU A 8 -5.498 -0.836 -4.791 1.00 52.53 C ATOM 123 CG LEU A 8 -6.342 -0.775 -3.518 1.00 20.35 C ATOM 124 CD1 LEU A 8 -5.691 -1.586 -2.407 1.00 54.14 C ATOM 125 CD2 LEU A 8 -6.543 0.668 -3.079 1.00 32.11 C ATOM 0 H LEU A 8 -4.433 -0.252 -6.985 1.00 41.21 H new ATOM 0 HA LEU A 8 -6.839 -1.687 -6.241 1.00 44.50 H new ATOM 0 HB2 LEU A 8 -4.922 -1.761 -4.777 1.00 52.53 H new ATOM 0 HB3 LEU A 8 -4.782 -0.015 -4.768 1.00 52.53 H new ATOM 0 HG LEU A 8 -7.319 -1.208 -3.732 1.00 20.35 H new ATOM 0 HD11 LEU A 8 -6.306 -1.531 -1.508 1.00 54.14 H new ATOM 0 HD12 LEU A 8 -5.600 -2.626 -2.721 1.00 54.14 H new ATOM 0 HD13 LEU A 8 -4.701 -1.183 -2.194 1.00 54.14 H new ATOM 0 HD21 LEU A 8 -7.146 0.692 -2.171 1.00 32.11 H new ATOM 0 HD22 LEU A 8 -5.574 1.127 -2.883 1.00 32.11 H new ATOM 0 HD23 LEU A 8 -7.053 1.221 -3.868 1.00 32.11 H new ATOM 137 N ALA A 9 -6.842 1.520 -6.683 1.00 63.44 N ATOM 138 CA ALA A 9 -7.683 2.709 -6.730 1.00 44.34 C ATOM 139 C ALA A 9 -9.006 2.419 -7.429 1.00 74.42 C ATOM 140 O ALA A 9 -10.064 2.866 -6.987 1.00 1.51 O ATOM 141 CB ALA A 9 -6.952 3.845 -7.432 1.00 23.34 C ATOM 0 H ALA A 9 -5.938 1.624 -7.144 1.00 63.44 H new ATOM 0 HA ALA A 9 -7.902 3.009 -5.705 1.00 44.34 H new ATOM 0 HB1 ALA A 9 -7.592 4.727 -7.460 1.00 23.34 H new ATOM 0 HB2 ALA A 9 -6.036 4.078 -6.889 1.00 23.34 H new ATOM 0 HB3 ALA A 9 -6.704 3.544 -8.450 1.00 23.34 H new ATOM 147 N ALA A 10 -8.940 1.667 -8.523 1.00 33.40 N ATOM 148 CA ALA A 10 -10.134 1.315 -9.282 1.00 12.42 C ATOM 149 C ALA A 10 -11.094 0.481 -8.440 1.00 51.51 C ATOM 150 O ALA A 10 -12.303 0.716 -8.444 1.00 65.02 O ATOM 151 CB ALA A 10 -9.752 0.565 -10.549 1.00 52.22 C ATOM 0 H ALA A 10 -8.072 1.290 -8.904 1.00 33.40 H new ATOM 0 HA ALA A 10 -10.643 2.238 -9.559 1.00 12.42 H new ATOM 0 HB1 ALA A 10 -10.653 0.309 -11.106 1.00 52.22 H new ATOM 0 HB2 ALA A 10 -9.112 1.195 -11.166 1.00 52.22 H new ATOM 0 HB3 ALA A 10 -9.217 -0.347 -10.285 1.00 52.22 H new ATOM 157 N SER A 11 -10.549 -0.493 -7.720 1.00 25.22 N ATOM 158 CA SER A 11 -11.358 -1.365 -6.876 1.00 64.34 C ATOM 159 C SER A 11 -12.030 -0.571 -5.761 1.00 3.14 C ATOM 160 O SER A 11 -13.219 -0.741 -5.491 1.00 51.14 O ATOM 161 CB SER A 11 -10.493 -2.476 -6.277 1.00 71.35 C ATOM 162 OG SER A 11 -9.998 -3.338 -7.288 1.00 4.42 O ATOM 0 H SER A 11 -9.550 -0.699 -7.704 1.00 25.22 H new ATOM 0 HA SER A 11 -12.134 -1.813 -7.497 1.00 64.34 H new ATOM 0 HB2 SER A 11 -9.659 -2.037 -5.729 1.00 71.35 H new ATOM 0 HB3 SER A 11 -11.079 -3.051 -5.559 1.00 71.35 H new ATOM 0 HG SER A 11 -9.447 -4.038 -6.880 1.00 4.42 H new ATOM 168 N PHE A 12 -11.259 0.297 -5.114 1.00 40.52 N ATOM 169 CA PHE A 12 -11.778 1.118 -4.026 1.00 50.34 C ATOM 170 C PHE A 12 -12.724 2.191 -4.558 1.00 42.21 C ATOM 171 O PHE A 12 -13.622 2.648 -3.850 1.00 61.02 O ATOM 172 CB PHE A 12 -10.627 1.772 -3.259 1.00 12.04 C ATOM 173 CG PHE A 12 -9.991 0.864 -2.245 1.00 43.33 C ATOM 174 CD1 PHE A 12 -9.518 -0.385 -2.615 1.00 12.33 C ATOM 175 CD2 PHE A 12 -9.864 1.260 -0.924 1.00 13.34 C ATOM 176 CE1 PHE A 12 -8.933 -1.222 -1.684 1.00 22.11 C ATOM 177 CE2 PHE A 12 -9.279 0.427 0.012 1.00 53.34 C ATOM 178 CZ PHE A 12 -8.812 -0.815 -0.370 1.00 31.25 C ATOM 0 H PHE A 12 -10.273 0.450 -5.324 1.00 40.52 H new ATOM 0 HA PHE A 12 -12.335 0.470 -3.349 1.00 50.34 H new ATOM 0 HB2 PHE A 12 -9.867 2.100 -3.969 1.00 12.04 H new ATOM 0 HB3 PHE A 12 -10.998 2.664 -2.754 1.00 12.04 H new ATOM 0 HD1 PHE A 12 -9.608 -0.708 -3.642 1.00 12.33 H new ATOM 0 HD2 PHE A 12 -10.226 2.231 -0.621 1.00 13.34 H new ATOM 0 HE1 PHE A 12 -8.571 -2.194 -1.984 1.00 22.11 H new ATOM 0 HE2 PHE A 12 -9.188 0.747 1.039 1.00 53.34 H new ATOM 0 HZ PHE A 12 -8.353 -1.467 0.358 1.00 31.25 H new ATOM 188 N ILE A 13 -12.515 2.589 -5.809 1.00 23.44 N ATOM 189 CA ILE A 13 -13.348 3.607 -6.436 1.00 32.24 C ATOM 190 C ILE A 13 -14.702 3.035 -6.844 1.00 25.33 C ATOM 191 O ILE A 13 -15.736 3.682 -6.681 1.00 30.35 O ATOM 192 CB ILE A 13 -12.663 4.210 -7.676 1.00 71.32 C ATOM 193 CG1 ILE A 13 -11.658 5.285 -7.259 1.00 12.23 C ATOM 194 CG2 ILE A 13 -13.701 4.787 -8.626 1.00 54.44 C ATOM 195 CD1 ILE A 13 -12.297 6.482 -6.590 1.00 51.21 C ATOM 0 H ILE A 13 -11.776 2.221 -6.408 1.00 23.44 H new ATOM 0 HA ILE A 13 -13.497 4.393 -5.695 1.00 32.24 H new ATOM 0 HB ILE A 13 -12.124 3.418 -8.196 1.00 71.32 H new ATOM 0 HG12 ILE A 13 -10.929 4.845 -6.579 1.00 12.23 H new ATOM 0 HG13 ILE A 13 -11.110 5.620 -8.140 1.00 12.23 H new ATOM 0 HG21 ILE A 13 -13.201 5.210 -9.498 1.00 54.44 H new ATOM 0 HG22 ILE A 13 -14.381 3.997 -8.945 1.00 54.44 H new ATOM 0 HG23 ILE A 13 -14.265 5.568 -8.117 1.00 54.44 H new ATOM 0 HD11 ILE A 13 -11.525 7.204 -6.321 1.00 51.21 H new ATOM 0 HD12 ILE A 13 -13.006 6.947 -7.276 1.00 51.21 H new ATOM 0 HD13 ILE A 13 -12.821 6.159 -5.690 1.00 51.21 H new ATOM 207 N VAL A 14 -14.687 1.816 -7.374 1.00 60.11 N ATOM 208 CA VAL A 14 -15.913 1.154 -7.803 1.00 53.11 C ATOM 209 C VAL A 14 -16.760 0.737 -6.606 1.00 72.32 C ATOM 210 O VAL A 14 -17.967 0.528 -6.729 1.00 52.34 O ATOM 211 CB VAL A 14 -15.610 -0.088 -8.662 1.00 21.24 C ATOM 212 CG1 VAL A 14 -16.900 -0.778 -9.077 1.00 31.51 C ATOM 213 CG2 VAL A 14 -14.785 0.296 -9.881 1.00 23.34 C ATOM 0 H VAL A 14 -13.839 1.267 -7.516 1.00 60.11 H new ATOM 0 HA VAL A 14 -16.468 1.875 -8.404 1.00 53.11 H new ATOM 0 HB VAL A 14 -15.028 -0.789 -8.064 1.00 21.24 H new ATOM 0 HG11 VAL A 14 -16.666 -1.653 -9.683 1.00 31.51 H new ATOM 0 HG12 VAL A 14 -17.449 -1.089 -8.188 1.00 31.51 H new ATOM 0 HG13 VAL A 14 -17.511 -0.087 -9.658 1.00 31.51 H new ATOM 0 HG21 VAL A 14 -14.580 -0.594 -10.477 1.00 23.34 H new ATOM 0 HG22 VAL A 14 -15.339 1.016 -10.483 1.00 23.34 H new ATOM 0 HG23 VAL A 14 -13.844 0.741 -9.558 1.00 23.34 H new ATOM 223 N ARG A 15 -16.120 0.617 -5.448 1.00 5.00 N ATOM 224 CA ARG A 15 -16.814 0.224 -4.228 1.00 21.31 C ATOM 225 C ARG A 15 -17.523 1.418 -3.597 1.00 13.31 C ATOM 226 O ARG A 15 -18.637 1.293 -3.087 1.00 33.33 O ATOM 227 CB ARG A 15 -15.828 -0.384 -3.228 1.00 73.01 C ATOM 228 CG ARG A 15 -15.616 0.468 -1.987 1.00 60.05 C ATOM 229 CD ARG A 15 -14.641 -0.187 -1.022 1.00 33.54 C ATOM 230 NE ARG A 15 -15.320 -0.756 0.140 1.00 54.41 N ATOM 231 CZ ARG A 15 -14.683 -1.246 1.197 1.00 3.20 C ATOM 232 NH1 ARG A 15 -13.358 -1.237 1.239 1.00 44.11 N ATOM 233 NH2 ARG A 15 -15.371 -1.746 2.215 1.00 1.24 N ATOM 0 H ARG A 15 -15.121 0.786 -5.329 1.00 5.00 H new ATOM 0 HA ARG A 15 -17.562 -0.524 -4.491 1.00 21.31 H new ATOM 0 HB2 ARG A 15 -16.189 -1.367 -2.926 1.00 73.01 H new ATOM 0 HB3 ARG A 15 -14.869 -0.535 -3.723 1.00 73.01 H new ATOM 0 HG2 ARG A 15 -15.239 1.449 -2.278 1.00 60.05 H new ATOM 0 HG3 ARG A 15 -16.571 0.629 -1.487 1.00 60.05 H new ATOM 0 HD2 ARG A 15 -14.090 -0.972 -1.540 1.00 33.54 H new ATOM 0 HD3 ARG A 15 -13.910 0.550 -0.690 1.00 33.54 H new ATOM 0 HE ARG A 15 -16.340 -0.778 0.139 1.00 54.41 H new ATOM 0 HH11 ARG A 15 -12.826 -0.853 0.458 1.00 44.11 H new ATOM 0 HH12 ARG A 15 -12.871 -1.614 2.052 1.00 44.11 H new ATOM 0 HH21 ARG A 15 -16.391 -1.754 2.186 1.00 1.24 H new ATOM 0 HH22 ARG A 15 -14.880 -2.122 3.026 1.00 1.24 H new ATOM 247 N CYS A 16 -16.871 2.575 -3.635 1.00 20.30 N ATOM 248 CA CYS A 16 -17.439 3.792 -3.066 1.00 24.13 C ATOM 249 C CYS A 16 -18.349 4.489 -4.071 1.00 51.02 C ATOM 250 O CYS A 16 -19.362 5.081 -3.700 1.00 32.21 O ATOM 251 CB CYS A 16 -16.324 4.742 -2.625 1.00 22.51 C ATOM 252 SG CYS A 16 -15.217 4.050 -1.374 1.00 22.03 S ATOM 0 H CYS A 16 -15.949 2.696 -4.054 1.00 20.30 H new ATOM 0 HA CYS A 16 -18.035 3.513 -2.197 1.00 24.13 H new ATOM 0 HB2 CYS A 16 -15.736 5.025 -3.498 1.00 22.51 H new ATOM 0 HB3 CYS A 16 -16.773 5.655 -2.233 1.00 22.51 H new ATOM 0 HG CYS A 16 -14.281 3.360 -1.956 1.00 22.03 H new ATOM 258 N ALA A 17 -17.980 4.416 -5.346 1.00 30.11 N ATOM 259 CA ALA A 17 -18.764 5.040 -6.405 1.00 64.50 C ATOM 260 C ALA A 17 -20.162 4.436 -6.481 1.00 40.22 C ATOM 261 O ALA A 17 -21.142 5.144 -6.713 1.00 75.23 O ATOM 262 CB ALA A 17 -18.052 4.897 -7.742 1.00 65.10 C ATOM 0 H ALA A 17 -17.143 3.931 -5.670 1.00 30.11 H new ATOM 0 HA ALA A 17 -18.867 6.100 -6.172 1.00 64.50 H new ATOM 0 HB1 ALA A 17 -18.648 5.367 -8.524 1.00 65.10 H new ATOM 0 HB2 ALA A 17 -17.077 5.381 -7.689 1.00 65.10 H new ATOM 0 HB3 ALA A 17 -17.920 3.840 -7.973 1.00 65.10 H new ATOM 268 N PHE A 18 -20.247 3.125 -6.285 1.00 60.42 N ATOM 269 CA PHE A 18 -21.526 2.426 -6.333 1.00 61.35 C ATOM 270 C PHE A 18 -22.350 2.712 -5.081 1.00 42.05 C ATOM 271 O PHE A 18 -23.567 2.877 -5.152 1.00 32.41 O ATOM 272 CB PHE A 18 -21.303 0.919 -6.477 1.00 63.22 C ATOM 273 CG PHE A 18 -22.471 0.195 -7.082 1.00 72.32 C ATOM 274 CD1 PHE A 18 -22.713 0.259 -8.445 1.00 64.41 C ATOM 275 CD2 PHE A 18 -23.329 -0.550 -6.288 1.00 4.50 C ATOM 276 CE1 PHE A 18 -23.787 -0.407 -9.005 1.00 42.12 C ATOM 277 CE2 PHE A 18 -24.404 -1.217 -6.842 1.00 71.44 C ATOM 278 CZ PHE A 18 -24.634 -1.145 -8.202 1.00 72.05 C ATOM 0 H PHE A 18 -19.445 2.525 -6.091 1.00 60.42 H new ATOM 0 HA PHE A 18 -22.077 2.789 -7.200 1.00 61.35 H new ATOM 0 HB2 PHE A 18 -20.421 0.748 -7.094 1.00 63.22 H new ATOM 0 HB3 PHE A 18 -21.093 0.496 -5.495 1.00 63.22 H new ATOM 0 HD1 PHE A 18 -22.055 0.836 -9.077 1.00 64.41 H new ATOM 0 HD2 PHE A 18 -23.155 -0.610 -5.224 1.00 4.50 H new ATOM 0 HE1 PHE A 18 -23.963 -0.350 -10.069 1.00 42.12 H new ATOM 0 HE2 PHE A 18 -25.064 -1.795 -6.212 1.00 71.44 H new ATOM 0 HZ PHE A 18 -25.475 -1.665 -8.637 1.00 72.05 H new ATOM 288 N GLU A 19 -21.676 2.769 -3.937 1.00 1.20 N ATOM 289 CA GLU A 19 -22.346 3.034 -2.669 1.00 42.02 C ATOM 290 C GLU A 19 -22.687 4.515 -2.533 1.00 53.13 C ATOM 291 O GLU A 19 -23.643 4.883 -1.849 1.00 4.21 O ATOM 292 CB GLU A 19 -21.464 2.593 -1.499 1.00 41.20 C ATOM 293 CG GLU A 19 -21.850 3.227 -0.173 1.00 51.23 C ATOM 294 CD GLU A 19 -23.282 2.924 0.223 1.00 51.40 C ATOM 295 OE1 GLU A 19 -23.731 1.781 -0.005 1.00 10.41 O ATOM 296 OE2 GLU A 19 -23.954 3.830 0.760 1.00 23.43 O ATOM 0 H GLU A 19 -20.668 2.635 -3.862 1.00 1.20 H new ATOM 0 HA GLU A 19 -23.274 2.462 -2.651 1.00 42.02 H new ATOM 0 HB2 GLU A 19 -21.518 1.509 -1.403 1.00 41.20 H new ATOM 0 HB3 GLU A 19 -20.427 2.842 -1.723 1.00 41.20 H new ATOM 0 HG2 GLU A 19 -21.178 2.868 0.606 1.00 51.23 H new ATOM 0 HG3 GLU A 19 -21.716 4.307 -0.238 1.00 51.23 H new ATOM 303 N HIS A 20 -21.899 5.361 -3.190 1.00 32.33 N ATOM 304 CA HIS A 20 -22.117 6.802 -3.143 1.00 13.23 C ATOM 305 C HIS A 20 -23.368 7.188 -3.927 1.00 44.33 C ATOM 306 O HIS A 20 -24.089 8.112 -3.550 1.00 25.13 O ATOM 307 CB HIS A 20 -20.902 7.542 -3.702 1.00 25.31 C ATOM 308 CG HIS A 20 -20.983 9.029 -3.549 1.00 50.43 C ATOM 309 ND1 HIS A 20 -20.677 9.683 -2.375 1.00 1.44 N ATOM 310 CD2 HIS A 20 -21.337 9.992 -4.433 1.00 31.13 C ATOM 311 CE1 HIS A 20 -20.841 10.984 -2.541 1.00 61.45 C ATOM 312 NE2 HIS A 20 -21.241 11.197 -3.782 1.00 43.31 N ATOM 0 H HIS A 20 -21.104 5.073 -3.761 1.00 32.33 H new ATOM 0 HA HIS A 20 -22.259 7.089 -2.101 1.00 13.23 H new ATOM 0 HB2 HIS A 20 -20.005 7.182 -3.199 1.00 25.31 H new ATOM 0 HB3 HIS A 20 -20.794 7.299 -4.759 1.00 25.31 H new ATOM 0 HD2 HIS A 20 -21.639 9.840 -5.459 1.00 31.13 H new ATOM 0 HE1 HIS A 20 -20.676 11.743 -1.791 1.00 61.45 H new ATOM 0 HE2 HIS A 20 -21.445 12.109 -4.190 1.00 43.31 H new ATOM 320 N SER A 21 -23.618 6.476 -5.021 1.00 63.30 N ATOM 321 CA SER A 21 -24.778 6.747 -5.861 1.00 72.13 C ATOM 322 C SER A 21 -26.026 6.075 -5.297 1.00 72.44 C ATOM 323 O SER A 21 -27.128 6.618 -5.380 1.00 31.52 O ATOM 324 CB SER A 21 -24.525 6.261 -7.290 1.00 3.12 C ATOM 325 OG SER A 21 -23.318 6.797 -7.804 1.00 23.31 O ATOM 0 H SER A 21 -23.032 5.707 -5.346 1.00 63.30 H new ATOM 0 HA SER A 21 -24.941 7.825 -5.875 1.00 72.13 H new ATOM 0 HB2 SER A 21 -24.478 5.172 -7.304 1.00 3.12 H new ATOM 0 HB3 SER A 21 -25.358 6.553 -7.930 1.00 3.12 H new ATOM 0 HG SER A 21 -22.559 6.278 -7.465 1.00 23.31 H new ATOM 331 N ARG A 22 -25.844 4.889 -4.724 1.00 54.34 N ATOM 332 CA ARG A 22 -26.955 4.141 -4.148 1.00 1.24 C ATOM 333 C ARG A 22 -27.659 4.958 -3.068 1.00 44.52 C ATOM 334 O ARG A 22 -28.887 4.972 -2.988 1.00 0.11 O ATOM 335 CB ARG A 22 -26.456 2.820 -3.559 1.00 15.35 C ATOM 336 CG ARG A 22 -26.089 1.785 -4.609 1.00 51.00 C ATOM 337 CD ARG A 22 -27.109 0.658 -4.661 1.00 2.00 C ATOM 338 NE ARG A 22 -27.382 0.230 -6.030 1.00 61.22 N ATOM 339 CZ ARG A 22 -28.232 -0.743 -6.340 1.00 63.03 C ATOM 340 NH1 ARG A 22 -28.888 -1.385 -5.383 1.00 41.44 N ATOM 341 NH2 ARG A 22 -28.427 -1.075 -7.610 1.00 21.50 N ATOM 0 H ARG A 22 -24.938 4.426 -4.647 1.00 54.34 H new ATOM 0 HA ARG A 22 -27.670 3.930 -4.943 1.00 1.24 H new ATOM 0 HB2 ARG A 22 -25.584 3.017 -2.935 1.00 15.35 H new ATOM 0 HB3 ARG A 22 -27.227 2.408 -2.909 1.00 15.35 H new ATOM 0 HG2 ARG A 22 -26.024 2.264 -5.586 1.00 51.00 H new ATOM 0 HG3 ARG A 22 -25.103 1.375 -4.389 1.00 51.00 H new ATOM 0 HD2 ARG A 22 -26.742 -0.190 -4.082 1.00 2.00 H new ATOM 0 HD3 ARG A 22 -28.037 0.987 -4.192 1.00 2.00 H new ATOM 0 HE ARG A 22 -26.894 0.704 -6.790 1.00 61.22 H new ATOM 0 HH11 ARG A 22 -28.741 -1.132 -4.406 1.00 41.44 H new ATOM 0 HH12 ARG A 22 -29.540 -2.132 -5.624 1.00 41.44 H new ATOM 0 HH21 ARG A 22 -27.924 -0.583 -8.349 1.00 21.50 H new ATOM 0 HH22 ARG A 22 -29.080 -1.822 -7.847 1.00 21.50 H new ATOM 355 N ARG A 23 -26.872 5.638 -2.240 1.00 64.23 N ATOM 356 CA ARG A 23 -27.419 6.456 -1.165 1.00 21.12 C ATOM 357 C ARG A 23 -28.355 7.527 -1.718 1.00 63.54 C ATOM 358 O ARG A 23 -29.277 7.973 -1.036 1.00 72.31 O ATOM 359 CB ARG A 23 -26.289 7.113 -0.369 1.00 72.44 C ATOM 360 CG ARG A 23 -26.720 8.361 0.383 1.00 31.35 C ATOM 361 CD ARG A 23 -27.774 8.042 1.433 1.00 43.42 C ATOM 362 NE ARG A 23 -28.841 9.039 1.457 1.00 42.22 N ATOM 363 CZ ARG A 23 -29.740 9.130 2.430 1.00 21.04 C ATOM 364 NH1 ARG A 23 -29.700 8.289 3.454 1.00 34.53 N ATOM 365 NH2 ARG A 23 -30.681 10.064 2.381 1.00 1.33 N ATOM 0 H ARG A 23 -25.853 5.638 -2.294 1.00 64.23 H new ATOM 0 HA ARG A 23 -27.990 5.805 -0.503 1.00 21.12 H new ATOM 0 HB2 ARG A 23 -25.889 6.390 0.342 1.00 72.44 H new ATOM 0 HB3 ARG A 23 -25.478 7.371 -1.050 1.00 72.44 H new ATOM 0 HG2 ARG A 23 -25.853 8.816 0.862 1.00 31.35 H new ATOM 0 HG3 ARG A 23 -27.116 9.093 -0.321 1.00 31.35 H new ATOM 0 HD2 ARG A 23 -28.200 7.059 1.232 1.00 43.42 H new ATOM 0 HD3 ARG A 23 -27.304 7.990 2.415 1.00 43.42 H new ATOM 0 HE ARG A 23 -28.899 9.702 0.684 1.00 42.22 H new ATOM 0 HH11 ARG A 23 -28.978 7.570 3.496 1.00 34.53 H new ATOM 0 HH12 ARG A 23 -30.392 8.361 4.200 1.00 34.53 H new ATOM 0 HH21 ARG A 23 -30.715 10.713 1.595 1.00 1.33 H new ATOM 0 HH22 ARG A 23 -31.371 10.133 3.129 1.00 1.33 H new ATOM 379 N PHE A 24 -28.110 7.935 -2.959 1.00 70.32 N ATOM 380 CA PHE A 24 -28.929 8.954 -3.604 1.00 74.03 C ATOM 381 C PHE A 24 -30.200 8.342 -4.186 1.00 52.05 C ATOM 382 O PHE A 24 -31.279 8.931 -4.110 1.00 11.02 O ATOM 383 CB PHE A 24 -28.135 9.654 -4.709 1.00 23.14 C ATOM 384 CG PHE A 24 -28.775 10.922 -5.196 1.00 71.14 C ATOM 385 CD1 PHE A 24 -29.896 10.879 -6.009 1.00 53.22 C ATOM 386 CD2 PHE A 24 -28.255 12.157 -4.842 1.00 74.34 C ATOM 387 CE1 PHE A 24 -30.488 12.044 -6.460 1.00 14.34 C ATOM 388 CE2 PHE A 24 -28.843 13.325 -5.289 1.00 74.13 C ATOM 389 CZ PHE A 24 -29.960 13.269 -6.100 1.00 34.32 C ATOM 0 H PHE A 24 -27.351 7.575 -3.538 1.00 70.32 H new ATOM 0 HA PHE A 24 -29.212 9.688 -2.849 1.00 74.03 H new ATOM 0 HB2 PHE A 24 -27.135 9.880 -4.339 1.00 23.14 H new ATOM 0 HB3 PHE A 24 -28.017 8.970 -5.549 1.00 23.14 H new ATOM 0 HD1 PHE A 24 -30.312 9.924 -6.294 1.00 53.22 H new ATOM 0 HD2 PHE A 24 -27.381 12.207 -4.210 1.00 74.34 H new ATOM 0 HE1 PHE A 24 -31.362 11.997 -7.093 1.00 14.34 H new ATOM 0 HE2 PHE A 24 -28.429 14.281 -5.004 1.00 74.13 H new ATOM 0 HZ PHE A 24 -30.420 14.181 -6.452 1.00 34.32 H new ATOM 399 N THR A 25 -30.065 7.155 -4.770 1.00 1.10 N ATOM 400 CA THR A 25 -31.200 6.463 -5.367 1.00 50.11 C ATOM 401 C THR A 25 -31.936 5.620 -4.332 1.00 72.23 C ATOM 402 O THR A 25 -33.051 5.949 -3.927 1.00 54.45 O ATOM 403 CB THR A 25 -30.756 5.556 -6.530 1.00 74.03 C ATOM 404 OG1 THR A 25 -31.879 5.242 -7.362 1.00 61.21 O ATOM 405 CG2 THR A 25 -30.131 4.272 -6.007 1.00 34.40 C ATOM 0 H THR A 25 -29.180 6.653 -4.842 1.00 1.10 H new ATOM 0 HA THR A 25 -31.872 7.230 -5.751 1.00 50.11 H new ATOM 0 HB THR A 25 -30.009 6.092 -7.115 1.00 74.03 H new ATOM 0 HG1 THR A 25 -31.589 4.667 -8.100 1.00 61.21 H new ATOM 0 HG21 THR A 25 -29.825 3.648 -6.847 1.00 34.40 H new ATOM 0 HG22 THR A 25 -29.260 4.513 -5.398 1.00 34.40 H new ATOM 0 HG23 THR A 25 -30.859 3.733 -5.401 1.00 34.40 H new TER 413 THR A 25