USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 174 hydrogens (3 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 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN :FLIP amide:sc= -2.4 F(o=-3.1!,f=-2.4) USER MOD Single : A 19 THR OG1 : rot 97:sc= 1.39 USER MOD Single : A 27 LYS NZ :NH3+ -161:sc= -3.15! (180deg=-3.97!) USER MOD Single : A 28 SER OG : rot -83:sc= 0.195 USER MOD Single : A 33 HIS :FLIP no HE2:sc= -7.92! C(o=-9.7!,f=-7.9!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 12 9.581 4.951 -4.716 1.00 0.00 C HETATM 2 O ACE A 12 8.436 4.605 -4.930 1.00 0.00 O HETATM 3 CH3 ACE A 12 9.995 6.421 -4.798 1.00 0.00 C HETATM 0 H1 ACE A 12 10.383 6.744 -3.832 1.00 0.00 H new HETATM 0 H2 ACE A 12 10.768 6.540 -5.558 1.00 0.00 H new HETATM 0 H3 ACE A 12 9.130 7.029 -5.063 1.00 0.00 H new ATOM 7 N GLU A 13 10.503 4.083 -4.406 1.00 0.00 N ATOM 8 CA GLU A 13 10.160 2.635 -4.310 1.00 0.00 C ATOM 9 C GLU A 13 10.593 2.082 -2.949 1.00 0.00 C ATOM 10 O GLU A 13 11.290 1.090 -2.871 1.00 0.00 O ATOM 11 CB GLU A 13 10.940 1.971 -5.444 1.00 0.00 C ATOM 12 CG GLU A 13 10.468 2.545 -6.783 1.00 0.00 C ATOM 13 CD GLU A 13 11.317 1.967 -7.917 1.00 0.00 C ATOM 14 OE1 GLU A 13 12.310 1.325 -7.619 1.00 0.00 O ATOM 15 OE2 GLU A 13 10.959 2.179 -9.064 1.00 0.00 O ATOM 0 H GLU A 13 11.478 4.312 -4.215 1.00 0.00 H new ATOM 0 HA GLU A 13 9.089 2.451 -4.396 1.00 0.00 H new ATOM 0 HB2 GLU A 13 12.009 2.144 -5.317 1.00 0.00 H new ATOM 0 HB3 GLU A 13 10.788 0.892 -5.423 1.00 0.00 H new ATOM 0 HG2 GLU A 13 9.417 2.304 -6.943 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.548 3.632 -6.773 1.00 0.00 H new ATOM 22 N PRO A 14 10.153 2.753 -1.919 1.00 0.00 N ATOM 23 CA PRO A 14 10.482 2.340 -0.531 1.00 0.00 C ATOM 24 C PRO A 14 9.663 1.105 -0.143 1.00 0.00 C ATOM 25 O PRO A 14 10.098 0.266 0.619 1.00 0.00 O ATOM 26 CB PRO A 14 10.058 3.542 0.307 1.00 0.00 C ATOM 27 CG PRO A 14 9.004 4.227 -0.506 1.00 0.00 C ATOM 28 CD PRO A 14 9.315 3.957 -1.954 1.00 0.00 C ATOM 0 HA PRO A 14 11.531 2.076 -0.397 1.00 0.00 H new ATOM 0 HB2 PRO A 14 9.669 3.230 1.276 1.00 0.00 H new ATOM 0 HB3 PRO A 14 10.901 4.206 0.501 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.014 3.851 -0.248 1.00 0.00 H new ATOM 0 HG3 PRO A 14 9.000 5.299 -0.306 1.00 0.00 H new ATOM 0 HD2 PRO A 14 8.406 3.794 -2.534 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.840 4.795 -2.413 1.00 0.00 H new ATOM 36 N TYR A 15 8.473 1.004 -0.664 1.00 0.00 N ATOM 37 CA TYR A 15 7.597 -0.159 -0.339 1.00 0.00 C ATOM 38 C TYR A 15 8.172 -1.450 -0.936 1.00 0.00 C ATOM 39 O TYR A 15 8.199 -2.481 -0.295 1.00 0.00 O ATOM 40 CB TYR A 15 6.252 0.180 -0.987 1.00 0.00 C ATOM 41 CG TYR A 15 6.397 0.127 -2.490 1.00 0.00 C ATOM 42 CD1 TYR A 15 6.852 1.251 -3.191 1.00 0.00 C ATOM 43 CD2 TYR A 15 6.090 -1.052 -3.181 1.00 0.00 C ATOM 44 CE1 TYR A 15 7.000 1.197 -4.580 1.00 0.00 C ATOM 45 CE2 TYR A 15 6.235 -1.104 -4.572 1.00 0.00 C ATOM 46 CZ TYR A 15 6.690 0.020 -5.272 1.00 0.00 C ATOM 47 OH TYR A 15 6.837 -0.034 -6.643 1.00 0.00 O ATOM 0 H TYR A 15 8.065 1.683 -1.307 1.00 0.00 H new ATOM 0 HA TYR A 15 7.510 -0.325 0.735 1.00 0.00 H new ATOM 0 HB2 TYR A 15 5.488 -0.525 -0.658 1.00 0.00 H new ATOM 0 HB3 TYR A 15 5.925 1.172 -0.676 1.00 0.00 H new ATOM 0 HD1 TYR A 15 7.089 2.160 -2.658 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.742 -1.920 -2.641 1.00 0.00 H new ATOM 0 HE1 TYR A 15 7.354 2.063 -5.119 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.996 -2.012 -5.106 1.00 0.00 H new ATOM 0 HH TYR A 15 6.580 -0.923 -6.965 1.00 0.00 H new ATOM 57 N ASN A 16 8.632 -1.400 -2.156 1.00 0.00 N ATOM 58 CA ASN A 16 9.204 -2.622 -2.796 1.00 0.00 C ATOM 59 C ASN A 16 8.310 -3.839 -2.538 1.00 0.00 C ATOM 60 O ASN A 16 8.556 -4.625 -1.644 1.00 0.00 O ATOM 61 CB ASN A 16 10.571 -2.809 -2.138 1.00 0.00 C ATOM 62 CG ASN A 16 11.483 -1.643 -2.522 1.00 0.00 C ATOM 63 OD1 ASN A 16 11.448 -1.175 -3.741 1.00 0.00 O flip ATOM 64 ND2 ASN A 16 12.234 -1.151 -1.704 1.00 0.00 N flip ATOM 0 H ASN A 16 8.637 -0.564 -2.740 1.00 0.00 H new ATOM 0 HA ASN A 16 9.280 -2.518 -3.878 1.00 0.00 H new ATOM 0 HB2 ASN A 16 10.462 -2.858 -1.055 1.00 0.00 H new ATOM 0 HB3 ASN A 16 11.014 -3.752 -2.457 1.00 0.00 H new ATOM 0 HD21 ASN A 16 12.261 -1.516 -0.752 1.00 0.00 H new ATOM 0 HD22 ASN A 16 12.837 -0.372 -1.969 1.00 0.00 H new ATOM 71 N GLU A 17 7.276 -3.995 -3.321 1.00 0.00 N ATOM 72 CA GLU A 17 6.354 -5.157 -3.145 1.00 0.00 C ATOM 73 C GLU A 17 5.708 -5.132 -1.758 1.00 0.00 C ATOM 74 O GLU A 17 5.058 -6.075 -1.350 1.00 0.00 O ATOM 75 CB GLU A 17 7.231 -6.399 -3.311 1.00 0.00 C ATOM 76 CG GLU A 17 7.879 -6.379 -4.695 1.00 0.00 C ATOM 77 CD GLU A 17 6.790 -6.433 -5.770 1.00 0.00 C ATOM 78 OE1 GLU A 17 5.762 -7.040 -5.516 1.00 0.00 O ATOM 79 OE2 GLU A 17 7.003 -5.866 -6.830 1.00 0.00 O ATOM 0 H GLU A 17 7.028 -3.362 -4.082 1.00 0.00 H new ATOM 0 HA GLU A 17 5.538 -5.138 -3.867 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.999 -6.422 -2.538 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.631 -7.301 -3.191 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.478 -5.476 -4.815 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.555 -7.227 -4.804 1.00 0.00 H new ATOM 86 N TRP A 18 5.868 -4.060 -1.033 1.00 0.00 N ATOM 87 CA TRP A 18 5.249 -3.978 0.315 1.00 0.00 C ATOM 88 C TRP A 18 3.779 -3.577 0.175 1.00 0.00 C ATOM 89 O TRP A 18 2.913 -4.098 0.850 1.00 0.00 O ATOM 90 CB TRP A 18 6.042 -2.895 1.046 1.00 0.00 C ATOM 91 CG TRP A 18 5.270 -2.427 2.233 1.00 0.00 C ATOM 92 CD1 TRP A 18 5.454 -2.864 3.496 1.00 0.00 C ATOM 93 CD2 TRP A 18 4.194 -1.448 2.290 1.00 0.00 C ATOM 94 NE1 TRP A 18 4.560 -2.216 4.331 1.00 0.00 N ATOM 95 CE2 TRP A 18 3.761 -1.331 3.632 1.00 0.00 C ATOM 96 CE3 TRP A 18 3.558 -0.657 1.317 1.00 0.00 C ATOM 97 CZ2 TRP A 18 2.731 -0.460 3.994 1.00 0.00 C ATOM 98 CZ3 TRP A 18 2.523 0.220 1.677 1.00 0.00 C ATOM 99 CH2 TRP A 18 2.110 0.318 3.012 1.00 0.00 C ATOM 0 H TRP A 18 6.401 -3.238 -1.318 1.00 0.00 H new ATOM 0 HA TRP A 18 5.275 -4.925 0.854 1.00 0.00 H new ATOM 0 HB2 TRP A 18 7.009 -3.287 1.360 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.240 -2.059 0.375 1.00 0.00 H new ATOM 0 HD1 TRP A 18 6.181 -3.600 3.806 1.00 0.00 H new ATOM 0 HE1 TRP A 18 4.499 -2.372 5.337 1.00 0.00 H new ATOM 0 HE3 TRP A 18 3.868 -0.725 0.285 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 2.417 -0.388 5.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.042 0.823 0.921 1.00 0.00 H new ATOM 0 HH2 TRP A 18 1.312 0.994 3.283 1.00 0.00 H new ATOM 110 N THR A 19 3.493 -2.654 -0.702 1.00 0.00 N ATOM 111 CA THR A 19 2.083 -2.220 -0.894 1.00 0.00 C ATOM 112 C THR A 19 1.207 -3.429 -1.225 1.00 0.00 C ATOM 113 O THR A 19 0.181 -3.649 -0.615 1.00 0.00 O ATOM 114 CB THR A 19 2.123 -1.245 -2.071 1.00 0.00 C ATOM 115 OG1 THR A 19 3.365 -0.551 -2.064 1.00 0.00 O ATOM 116 CG2 THR A 19 0.969 -0.248 -1.946 1.00 0.00 C ATOM 0 H THR A 19 4.177 -2.182 -1.294 1.00 0.00 H new ATOM 0 HA THR A 19 1.665 -1.757 -0.000 1.00 0.00 H new ATOM 0 HB THR A 19 2.022 -1.794 -3.007 1.00 0.00 H new ATOM 0 HG1 THR A 19 3.986 -0.985 -2.686 1.00 0.00 H new ATOM 0 HG21 THR A 19 0.997 0.448 -2.785 1.00 0.00 H new ATOM 0 HG22 THR A 19 0.021 -0.786 -1.952 1.00 0.00 H new ATOM 0 HG23 THR A 19 1.066 0.306 -1.012 1.00 0.00 H new ATOM 124 N LEU A 20 1.606 -4.223 -2.181 1.00 0.00 N ATOM 125 CA LEU A 20 0.789 -5.417 -2.531 1.00 0.00 C ATOM 126 C LEU A 20 0.386 -6.148 -1.250 1.00 0.00 C ATOM 127 O LEU A 20 -0.770 -6.458 -1.039 1.00 0.00 O ATOM 128 CB LEU A 20 1.703 -6.294 -3.389 1.00 0.00 C ATOM 129 CG LEU A 20 1.635 -5.834 -4.848 1.00 0.00 C ATOM 130 CD1 LEU A 20 1.728 -4.309 -4.907 1.00 0.00 C ATOM 131 CD2 LEU A 20 2.802 -6.446 -5.628 1.00 0.00 C ATOM 0 H LEU A 20 2.456 -4.097 -2.731 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.127 -5.158 -3.062 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.729 -6.233 -3.025 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.399 -7.338 -3.312 1.00 0.00 H new ATOM 0 HG LEU A 20 0.692 -6.157 -5.288 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.680 -3.981 -5.945 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.899 -3.872 -4.350 1.00 0.00 H new ATOM 0 HD13 LEU A 20 2.671 -3.985 -4.468 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.756 -6.120 -6.667 1.00 0.00 H new ATOM 0 HD22 LEU A 20 3.744 -6.121 -5.187 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.738 -7.533 -5.586 1.00 0.00 H new ATOM 143 N GLU A 21 1.327 -6.409 -0.386 1.00 0.00 N ATOM 144 CA GLU A 21 0.988 -7.104 0.885 1.00 0.00 C ATOM 145 C GLU A 21 0.021 -6.241 1.695 1.00 0.00 C ATOM 146 O GLU A 21 -0.667 -6.719 2.575 1.00 0.00 O ATOM 147 CB GLU A 21 2.310 -7.276 1.629 1.00 0.00 C ATOM 148 CG GLU A 21 2.048 -7.995 2.954 1.00 0.00 C ATOM 149 CD GLU A 21 3.317 -7.975 3.808 1.00 0.00 C ATOM 150 OE1 GLU A 21 4.042 -6.998 3.735 1.00 0.00 O ATOM 151 OE2 GLU A 21 3.540 -8.939 4.524 1.00 0.00 O ATOM 0 H GLU A 21 2.312 -6.172 -0.505 1.00 0.00 H new ATOM 0 HA GLU A 21 0.505 -8.066 0.714 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.011 -7.849 1.022 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.768 -6.304 1.813 1.00 0.00 H new ATOM 0 HG2 GLU A 21 1.231 -7.510 3.487 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.740 -9.024 2.767 1.00 0.00 H new ATOM 158 N LEU A 22 -0.045 -4.971 1.396 1.00 0.00 N ATOM 159 CA LEU A 22 -0.981 -4.087 2.143 1.00 0.00 C ATOM 160 C LEU A 22 -2.390 -4.255 1.585 1.00 0.00 C ATOM 161 O LEU A 22 -3.359 -4.261 2.314 1.00 0.00 O ATOM 162 CB LEU A 22 -0.491 -2.662 1.913 1.00 0.00 C ATOM 163 CG LEU A 22 -1.324 -1.716 2.775 1.00 0.00 C ATOM 164 CD1 LEU A 22 -0.768 -1.712 4.198 1.00 0.00 C ATOM 165 CD2 LEU A 22 -1.270 -0.305 2.194 1.00 0.00 C ATOM 0 H LEU A 22 0.506 -4.511 0.671 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.008 -4.328 3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.565 -2.579 2.171 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.584 -2.395 0.860 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.360 -2.053 2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.359 -1.038 4.818 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.816 -2.720 4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.269 -1.375 4.183 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.866 0.366 2.812 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.237 0.041 2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.669 -0.314 1.180 1.00 0.00 H new ATOM 177 N LEU A 23 -2.516 -4.405 0.299 1.00 0.00 N ATOM 178 CA LEU A 23 -3.870 -4.594 -0.278 1.00 0.00 C ATOM 179 C LEU A 23 -4.313 -6.033 -0.043 1.00 0.00 C ATOM 180 O LEU A 23 -5.491 -6.330 0.008 1.00 0.00 O ATOM 181 CB LEU A 23 -3.737 -4.312 -1.768 1.00 0.00 C ATOM 182 CG LEU A 23 -3.371 -2.841 -1.981 1.00 0.00 C ATOM 183 CD1 LEU A 23 -2.914 -2.632 -3.427 1.00 0.00 C ATOM 184 CD2 LEU A 23 -4.594 -1.966 -1.703 1.00 0.00 C ATOM 0 H LEU A 23 -1.747 -4.405 -0.372 1.00 0.00 H new ATOM 0 HA LEU A 23 -4.610 -3.935 0.177 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.971 -4.954 -2.203 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.673 -4.542 -2.277 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.564 -2.566 -1.301 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -2.653 -1.584 -3.578 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -2.042 -3.255 -3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.720 -2.907 -4.107 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -4.334 -0.918 -1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.401 -2.242 -2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.920 -2.114 -0.674 1.00 0.00 H new ATOM 196 N GLU A 24 -3.380 -6.932 0.126 1.00 0.00 N ATOM 197 CA GLU A 24 -3.762 -8.344 0.383 1.00 0.00 C ATOM 198 C GLU A 24 -4.738 -8.377 1.561 1.00 0.00 C ATOM 199 O GLU A 24 -5.567 -9.258 1.672 1.00 0.00 O ATOM 200 CB GLU A 24 -2.455 -9.064 0.722 1.00 0.00 C ATOM 201 CG GLU A 24 -1.592 -9.170 -0.542 1.00 0.00 C ATOM 202 CD GLU A 24 -1.959 -10.441 -1.313 1.00 0.00 C ATOM 203 OE1 GLU A 24 -2.599 -11.301 -0.731 1.00 0.00 O ATOM 204 OE2 GLU A 24 -1.590 -10.532 -2.473 1.00 0.00 O ATOM 0 H GLU A 24 -2.377 -6.748 0.097 1.00 0.00 H new ATOM 0 HA GLU A 24 -4.253 -8.820 -0.466 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.918 -8.520 1.499 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.666 -10.058 1.117 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.744 -8.294 -1.172 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.536 -9.189 -0.272 1.00 0.00 H new ATOM 211 N GLU A 25 -4.658 -7.402 2.430 1.00 0.00 N ATOM 212 CA GLU A 25 -5.599 -7.358 3.585 1.00 0.00 C ATOM 213 C GLU A 25 -6.800 -6.480 3.224 1.00 0.00 C ATOM 214 O GLU A 25 -7.810 -6.479 3.900 1.00 0.00 O ATOM 215 CB GLU A 25 -4.802 -6.757 4.746 1.00 0.00 C ATOM 216 CG GLU A 25 -4.371 -5.333 4.399 1.00 0.00 C ATOM 217 CD GLU A 25 -4.513 -4.443 5.635 1.00 0.00 C ATOM 218 OE1 GLU A 25 -5.073 -4.908 6.614 1.00 0.00 O ATOM 219 OE2 GLU A 25 -4.056 -3.312 5.582 1.00 0.00 O ATOM 0 H GLU A 25 -3.984 -6.638 2.389 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.985 -8.342 3.850 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -5.409 -6.752 5.651 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -3.926 -7.371 4.953 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -3.338 -5.329 4.051 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -4.983 -4.944 3.585 1.00 0.00 H new ATOM 226 N LEU A 26 -6.704 -5.745 2.144 1.00 0.00 N ATOM 227 CA LEU A 26 -7.845 -4.886 1.718 1.00 0.00 C ATOM 228 C LEU A 26 -8.725 -5.673 0.744 1.00 0.00 C ATOM 229 O LEU A 26 -9.916 -5.457 0.648 1.00 0.00 O ATOM 230 CB LEU A 26 -7.207 -3.684 1.018 1.00 0.00 C ATOM 231 CG LEU A 26 -6.522 -2.790 2.053 1.00 0.00 C ATOM 232 CD1 LEU A 26 -5.768 -1.668 1.334 1.00 0.00 C ATOM 233 CD2 LEU A 26 -7.574 -2.183 2.985 1.00 0.00 C ATOM 0 H LEU A 26 -5.883 -5.705 1.540 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.472 -4.571 2.552 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -6.481 -4.024 0.279 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -7.968 -3.118 0.480 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.821 -3.384 2.639 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -5.279 -1.029 2.069 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.018 -2.100 0.672 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -6.470 -1.075 0.748 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.084 -1.546 3.722 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.277 -1.588 2.402 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -8.111 -2.982 3.496 1.00 0.00 H new ATOM 245 N LYS A 27 -8.138 -6.596 0.027 1.00 0.00 N ATOM 246 CA LYS A 27 -8.926 -7.415 -0.939 1.00 0.00 C ATOM 247 C LYS A 27 -9.933 -8.286 -0.185 1.00 0.00 C ATOM 248 O LYS A 27 -11.029 -8.532 -0.651 1.00 0.00 O ATOM 249 CB LYS A 27 -7.893 -8.292 -1.647 1.00 0.00 C ATOM 250 CG LYS A 27 -8.565 -9.067 -2.784 1.00 0.00 C ATOM 251 CD LYS A 27 -7.721 -10.298 -3.128 1.00 0.00 C ATOM 252 CE LYS A 27 -8.251 -11.515 -2.366 1.00 0.00 C ATOM 253 NZ LYS A 27 -8.225 -11.116 -0.931 1.00 0.00 N ATOM 0 H LYS A 27 -7.143 -6.818 0.070 1.00 0.00 H new ATOM 0 HA LYS A 27 -9.491 -6.800 -1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.087 -7.674 -2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.444 -8.986 -0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -9.569 -9.372 -2.488 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.671 -8.429 -3.661 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -7.755 -10.486 -4.201 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -6.678 -10.120 -2.868 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.261 -11.771 -2.686 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.629 -12.392 -2.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.258 -11.967 -0.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -7.351 -10.588 -0.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.047 -10.514 -0.723 1.00 0.00 H new ATOM 267 N SER A 28 -9.572 -8.753 0.981 1.00 0.00 N ATOM 268 CA SER A 28 -10.513 -9.603 1.764 1.00 0.00 C ATOM 269 C SER A 28 -11.799 -8.824 2.022 1.00 0.00 C ATOM 270 O SER A 28 -12.888 -9.355 1.933 1.00 0.00 O ATOM 271 CB SER A 28 -9.790 -9.903 3.078 1.00 0.00 C ATOM 272 OG SER A 28 -9.651 -8.706 3.828 1.00 0.00 O ATOM 0 H SER A 28 -8.669 -8.583 1.423 1.00 0.00 H new ATOM 0 HA SER A 28 -10.784 -10.521 1.242 1.00 0.00 H new ATOM 0 HB2 SER A 28 -10.349 -10.641 3.652 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.809 -10.333 2.875 1.00 0.00 H new ATOM 0 HG SER A 28 -8.868 -8.210 3.510 1.00 0.00 H new ATOM 278 N GLU A 29 -11.683 -7.560 2.318 1.00 0.00 N ATOM 279 CA GLU A 29 -12.903 -6.746 2.553 1.00 0.00 C ATOM 280 C GLU A 29 -13.697 -6.689 1.252 1.00 0.00 C ATOM 281 O GLU A 29 -14.853 -7.055 1.196 1.00 0.00 O ATOM 282 CB GLU A 29 -12.399 -5.357 2.948 1.00 0.00 C ATOM 283 CG GLU A 29 -13.581 -4.499 3.413 1.00 0.00 C ATOM 284 CD GLU A 29 -14.154 -5.075 4.710 1.00 0.00 C ATOM 285 OE1 GLU A 29 -13.446 -5.815 5.372 1.00 0.00 O ATOM 286 OE2 GLU A 29 -15.294 -4.765 5.019 1.00 0.00 O ATOM 0 H GLU A 29 -10.799 -7.059 2.407 1.00 0.00 H new ATOM 0 HA GLU A 29 -13.552 -7.155 3.328 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -11.660 -5.439 3.745 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -11.903 -4.884 2.101 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -13.257 -3.471 3.572 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -14.351 -4.475 2.642 1.00 0.00 H new ATOM 293 N ALA A 30 -13.071 -6.266 0.190 1.00 0.00 N ATOM 294 CA ALA A 30 -13.787 -6.227 -1.108 1.00 0.00 C ATOM 295 C ALA A 30 -14.323 -7.626 -1.395 1.00 0.00 C ATOM 296 O ALA A 30 -15.471 -7.806 -1.747 1.00 0.00 O ATOM 297 CB ALA A 30 -12.738 -5.819 -2.142 1.00 0.00 C ATOM 0 H ALA A 30 -12.102 -5.948 0.167 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.627 -5.532 -1.119 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -13.199 -5.770 -3.128 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -12.332 -4.841 -1.882 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.933 -6.554 -2.154 1.00 0.00 H new ATOM 303 N VAL A 31 -13.500 -8.625 -1.209 1.00 0.00 N ATOM 304 CA VAL A 31 -13.971 -10.019 -1.432 1.00 0.00 C ATOM 305 C VAL A 31 -15.062 -10.326 -0.409 1.00 0.00 C ATOM 306 O VAL A 31 -15.959 -11.110 -0.646 1.00 0.00 O ATOM 307 CB VAL A 31 -12.745 -10.902 -1.199 1.00 0.00 C ATOM 308 CG1 VAL A 31 -13.158 -12.374 -1.275 1.00 0.00 C ATOM 309 CG2 VAL A 31 -11.695 -10.609 -2.272 1.00 0.00 C ATOM 0 H VAL A 31 -12.528 -8.534 -0.914 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.384 -10.181 -2.427 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.325 -10.692 -0.215 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -12.285 -13.006 -1.109 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -13.907 -12.582 -0.511 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -13.576 -12.584 -2.259 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -10.820 -11.238 -2.107 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -12.112 -10.819 -3.257 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -11.403 -9.560 -2.218 1.00 0.00 H new ATOM 319 N ARG A 32 -14.989 -9.688 0.728 1.00 0.00 N ATOM 320 CA ARG A 32 -16.015 -9.901 1.785 1.00 0.00 C ATOM 321 C ARG A 32 -17.256 -9.070 1.465 1.00 0.00 C ATOM 322 O ARG A 32 -18.360 -9.403 1.847 1.00 0.00 O ATOM 323 CB ARG A 32 -15.369 -9.379 3.069 1.00 0.00 C ATOM 324 CG ARG A 32 -14.512 -10.471 3.704 1.00 0.00 C ATOM 325 CD ARG A 32 -13.413 -9.822 4.547 1.00 0.00 C ATOM 326 NE ARG A 32 -13.896 -9.931 5.952 1.00 0.00 N ATOM 327 CZ ARG A 32 -13.167 -9.469 6.930 1.00 0.00 C ATOM 328 NH1 ARG A 32 -12.007 -10.007 7.189 1.00 0.00 N ATOM 329 NH2 ARG A 32 -13.598 -8.469 7.649 1.00 0.00 N ATOM 0 H ARG A 32 -14.255 -9.023 0.970 1.00 0.00 H new ATOM 0 HA ARG A 32 -16.319 -10.945 1.866 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -14.755 -8.506 2.848 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -16.140 -9.057 3.769 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -15.130 -11.119 4.326 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -14.070 -11.099 2.930 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -12.460 -10.334 4.416 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -13.258 -8.781 4.262 1.00 0.00 H new ATOM 0 HE ARG A 32 -14.797 -10.367 6.149 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.670 -10.789 6.627 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -11.437 -9.646 7.954 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -14.505 -8.049 7.446 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.028 -8.108 8.414 1.00 0.00 H new ATOM 343 N HIS A 33 -17.069 -7.975 0.782 1.00 0.00 N ATOM 344 CA HIS A 33 -18.221 -7.090 0.447 1.00 0.00 C ATOM 345 C HIS A 33 -18.135 -6.640 -1.015 1.00 0.00 C ATOM 346 O HIS A 33 -17.920 -7.488 -1.864 1.00 0.00 O ATOM 347 CB HIS A 33 -18.077 -5.889 1.387 1.00 0.00 C ATOM 348 CG HIS A 33 -17.665 -6.365 2.756 1.00 0.00 C ATOM 349 ND1 HIS A 33 -16.436 -6.456 3.364 1.00 0.00 N flip ATOM 350 CD2 HIS A 33 -18.580 -6.847 3.680 1.00 0.00 C flip ATOM 351 CE1 HIS A 33 -16.583 -6.987 4.642 1.00 0.00 C flip ATOM 352 NE2 HIS A 33 -17.892 -7.205 4.781 1.00 0.00 N flip ATOM 353 OXT HIS A 33 -18.283 -5.453 -1.256 1.00 0.00 O ATOM 0 H HIS A 33 -16.164 -7.653 0.440 1.00 0.00 H new ATOM 0 HA HIS A 33 -19.180 -7.593 0.568 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -17.335 -5.194 0.994 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -19.021 -5.347 1.448 1.00 0.00 H new ATOM 0 HD1 HIS A 33 -15.550 -6.177 2.942 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -19.649 -6.922 3.542 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -15.805 -7.181 5.366 1.00 0.00 H new TER 361 HIS A 33