USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 180 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 Set 1.1: A 1 MET CE :methyl -161:sc= -0.101 (180deg=-0.574) USER MOD Set 1.2: A 7 GLN : amide:sc= -1.8 K(o=-1.9,f=-5!) USER MOD Single : A 5 THR OG1 : rot -70:sc= 0.366 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0852 USER MOD Single : A 14 ASN :FLIP amide:sc=-0.00276 F(o=-1.3,f=-0.0028) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0385 X(o=-0.038,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot -21:sc= 0.967 USER MOD Single : A 19 SER OG : rot -24:sc= 1.15 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.559 -0.880 -9.680 1.00 0.00 C HETATM 2 O ACE A 0 9.607 -1.951 -9.074 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.576 -0.670 -10.800 1.00 0.00 C HETATM 0 H1 ACE A 0 7.916 0.162 -10.554 1.00 0.00 H new HETATM 0 H2 ACE A 0 9.115 -0.445 -11.720 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.984 -1.575 -10.939 1.00 0.00 H new ATOM 7 N MET A 1 10.354 0.148 -9.397 1.00 0.00 N ATOM 8 CA MET A 1 11.350 0.076 -8.334 1.00 0.00 C ATOM 9 C MET A 1 10.873 0.821 -7.091 1.00 0.00 C ATOM 10 O MET A 1 9.892 1.563 -7.139 1.00 0.00 O ATOM 11 CB MET A 1 12.681 0.658 -8.814 1.00 0.00 C ATOM 12 CG MET A 1 13.258 -0.058 -10.024 1.00 0.00 C ATOM 13 SD MET A 1 13.585 -1.803 -9.710 1.00 0.00 S ATOM 14 CE MET A 1 14.803 -1.691 -8.401 1.00 0.00 C ATOM 0 H MET A 1 10.327 1.041 -9.890 1.00 0.00 H new ATOM 0 HA MET A 1 11.493 -0.973 -8.074 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.540 1.711 -9.058 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.402 0.614 -7.998 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.564 0.033 -10.860 1.00 0.00 H new ATOM 0 HG3 MET A 1 14.184 0.433 -10.324 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.347 -2.633 -8.328 1.00 0.00 H new ATOM 0 HE2 MET A 1 15.502 -0.885 -8.623 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.302 -1.487 -7.455 1.00 0.00 H new ATOM 24 N ASP A 2 11.576 0.619 -5.980 1.00 0.00 N ATOM 25 CA ASP A 2 11.226 1.272 -4.723 1.00 0.00 C ATOM 26 C ASP A 2 12.354 1.122 -3.708 1.00 0.00 C ATOM 27 O ASP A 2 13.173 0.208 -3.809 1.00 0.00 O ATOM 28 CB ASP A 2 9.931 0.686 -4.159 1.00 0.00 C ATOM 29 CG ASP A 2 9.999 -0.819 -4.004 1.00 0.00 C ATOM 30 OD1 ASP A 2 10.689 -1.288 -3.076 1.00 0.00 O ATOM 31 OD2 ASP A 2 9.358 -1.528 -4.809 1.00 0.00 O ATOM 0 H ASP A 2 12.391 0.008 -5.925 1.00 0.00 H new ATOM 0 HA ASP A 2 11.074 2.333 -4.921 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.722 1.139 -3.190 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.101 0.944 -4.817 1.00 0.00 H new ATOM 36 N TRP A 3 12.388 2.024 -2.728 1.00 0.00 N ATOM 37 CA TRP A 3 13.423 2.004 -1.697 1.00 0.00 C ATOM 38 C TRP A 3 14.801 2.164 -2.316 1.00 0.00 C ATOM 39 O TRP A 3 14.970 2.039 -3.530 1.00 0.00 O ATOM 40 CB TRP A 3 13.382 0.694 -0.901 1.00 0.00 C ATOM 41 CG TRP A 3 14.422 0.616 0.187 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.415 -0.311 0.333 1.00 0.00 C ATOM 43 CD2 TRP A 3 14.570 1.522 1.272 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.158 -0.037 1.456 1.00 0.00 N ATOM 45 CE2 TRP A 3 15.658 1.090 2.050 1.00 0.00 C ATOM 46 CE3 TRP A 3 13.877 2.653 1.652 1.00 0.00 C ATOM 47 CZ2 TRP A 3 16.064 1.767 3.196 1.00 0.00 C ATOM 48 CZ3 TRP A 3 14.273 3.333 2.788 1.00 0.00 C ATOM 49 CH2 TRP A 3 15.360 2.887 3.551 1.00 0.00 C ATOM 0 H TRP A 3 11.709 2.779 -2.627 1.00 0.00 H new ATOM 0 HA TRP A 3 13.228 2.838 -1.023 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.394 0.580 -0.456 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.522 -0.142 -1.586 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.591 -1.139 -0.337 1.00 0.00 H new ATOM 0 HE1 TRP A 3 16.951 -0.583 1.792 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.037 3.002 1.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 16.902 1.422 3.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 13.737 4.220 3.092 1.00 0.00 H new ATOM 0 HH2 TRP A 3 15.648 3.436 4.435 1.00 0.00 H new ATOM 60 N GLY A 4 15.781 2.453 -1.477 1.00 0.00 N ATOM 61 CA GLY A 4 17.135 2.585 -1.949 1.00 0.00 C ATOM 62 C GLY A 4 17.591 1.321 -2.660 1.00 0.00 C ATOM 63 O GLY A 4 18.574 1.328 -3.402 1.00 0.00 O ATOM 0 H GLY A 4 15.659 2.598 -0.475 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.206 3.434 -2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.798 2.793 -1.109 1.00 0.00 H new ATOM 67 N THR A 5 16.847 0.238 -2.423 1.00 0.00 N ATOM 68 CA THR A 5 17.120 -1.068 -3.020 1.00 0.00 C ATOM 69 C THR A 5 16.192 -2.126 -2.418 1.00 0.00 C ATOM 70 O THR A 5 16.608 -2.942 -1.595 1.00 0.00 O ATOM 71 CB THR A 5 18.588 -1.502 -2.821 1.00 0.00 C ATOM 72 OG1 THR A 5 18.754 -2.871 -3.208 1.00 0.00 O ATOM 73 CG2 THR A 5 19.021 -1.322 -1.373 1.00 0.00 C ATOM 0 H THR A 5 16.034 0.244 -1.807 1.00 0.00 H new ATOM 0 HA THR A 5 16.938 -0.977 -4.091 1.00 0.00 H new ATOM 0 HB THR A 5 19.214 -0.869 -3.449 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.306 -3.451 -2.558 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.059 -1.635 -1.262 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.927 -0.273 -1.093 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.388 -1.929 -0.726 1.00 0.00 H new ATOM 81 N LEU A 6 14.926 -2.098 -2.831 1.00 0.00 N ATOM 82 CA LEU A 6 13.925 -3.033 -2.315 1.00 0.00 C ATOM 83 C LEU A 6 12.809 -3.243 -3.325 1.00 0.00 C ATOM 84 O LEU A 6 12.870 -2.740 -4.448 1.00 0.00 O ATOM 85 CB LEU A 6 13.326 -2.464 -1.031 1.00 0.00 C ATOM 86 CG LEU A 6 12.649 -3.455 -0.091 1.00 0.00 C ATOM 87 CD1 LEU A 6 13.379 -3.487 1.242 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.196 -3.064 0.110 1.00 0.00 C ATOM 0 H LEU A 6 14.568 -1.438 -3.522 1.00 0.00 H new ATOM 0 HA LEU A 6 14.410 -3.990 -2.122 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.120 -1.961 -0.480 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.596 -1.702 -1.305 1.00 0.00 H new ATOM 0 HG LEU A 6 12.686 -4.451 -0.532 1.00 0.00 H new ATOM 0 HD11 LEU A 6 12.889 -4.197 1.908 1.00 0.00 H new ATOM 0 HD12 LEU A 6 14.413 -3.792 1.083 1.00 0.00 H new ATOM 0 HD13 LEU A 6 13.359 -2.494 1.692 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.717 -3.776 0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.145 -2.065 0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 6 10.681 -3.070 -0.851 1.00 0.00 H new ATOM 100 N GLN A 7 11.786 -3.983 -2.914 1.00 0.00 N ATOM 101 CA GLN A 7 10.640 -4.238 -3.770 1.00 0.00 C ATOM 102 C GLN A 7 9.379 -4.480 -2.948 1.00 0.00 C ATOM 103 O GLN A 7 8.272 -4.174 -3.395 1.00 0.00 O ATOM 104 CB GLN A 7 10.900 -5.429 -4.697 1.00 0.00 C ATOM 105 CG GLN A 7 11.813 -5.106 -5.870 1.00 0.00 C ATOM 106 CD GLN A 7 11.335 -3.911 -6.675 1.00 0.00 C ATOM 107 OE1 GLN A 7 12.137 -3.193 -7.274 1.00 0.00 O ATOM 108 NE2 GLN A 7 10.025 -3.688 -6.692 1.00 0.00 N ATOM 0 H GLN A 7 11.729 -4.416 -1.992 1.00 0.00 H new ATOM 0 HA GLN A 7 10.486 -3.349 -4.381 1.00 0.00 H new ATOM 0 HB2 GLN A 7 11.342 -6.239 -4.117 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.947 -5.794 -5.080 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.819 -4.909 -5.498 1.00 0.00 H new ATOM 0 HG3 GLN A 7 11.879 -5.976 -6.524 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.396 -4.308 -6.182 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.649 -2.897 -7.215 1.00 0.00 H new ATOM 117 N THR A 8 9.543 -5.035 -1.750 1.00 0.00 N ATOM 118 CA THR A 8 8.406 -5.300 -0.879 1.00 0.00 C ATOM 119 C THR A 8 8.030 -4.054 -0.100 1.00 0.00 C ATOM 120 O THR A 8 7.843 -4.083 1.117 1.00 0.00 O ATOM 121 CB THR A 8 8.693 -6.446 0.097 1.00 0.00 C ATOM 122 OG1 THR A 8 9.730 -6.042 0.983 1.00 0.00 O ATOM 123 CG2 THR A 8 9.109 -7.707 -0.646 1.00 0.00 C ATOM 0 H THR A 8 10.447 -5.308 -1.364 1.00 0.00 H new ATOM 0 HA THR A 8 7.574 -5.595 -1.518 1.00 0.00 H new ATOM 0 HB THR A 8 7.785 -6.672 0.656 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.922 -6.767 1.614 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.306 -8.504 0.071 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.308 -8.014 -1.318 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.011 -7.508 -1.224 1.00 0.00 H new ATOM 131 N ILE A 9 7.918 -2.966 -0.832 1.00 0.00 N ATOM 132 CA ILE A 9 7.574 -1.676 -0.273 1.00 0.00 C ATOM 133 C ILE A 9 6.093 -1.379 -0.467 1.00 0.00 C ATOM 134 O ILE A 9 5.502 -0.584 0.265 1.00 0.00 O ATOM 135 CB ILE A 9 8.436 -0.595 -0.949 1.00 0.00 C ATOM 136 CG1 ILE A 9 9.422 0.016 0.053 1.00 0.00 C ATOM 137 CG2 ILE A 9 7.582 0.486 -1.602 1.00 0.00 C ATOM 138 CD1 ILE A 9 8.756 0.742 1.204 1.00 0.00 C ATOM 0 H ILE A 9 8.065 -2.952 -1.841 1.00 0.00 H new ATOM 0 HA ILE A 9 7.771 -1.683 0.799 1.00 0.00 H new ATOM 0 HB ILE A 9 9.005 -1.079 -1.743 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.055 -0.776 0.453 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.075 0.712 -0.473 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.229 1.229 -2.068 1.00 0.00 H new ATOM 0 HG22 ILE A 9 6.942 0.035 -2.361 1.00 0.00 H new ATOM 0 HG23 ILE A 9 6.963 0.967 -0.845 1.00 0.00 H new ATOM 0 HD11 ILE A 9 9.519 1.146 1.869 1.00 0.00 H new ATOM 0 HD12 ILE A 9 8.145 1.557 0.815 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.125 0.046 1.756 1.00 0.00 H new ATOM 150 N LEU A 10 5.508 -2.033 -1.456 1.00 0.00 N ATOM 151 CA LEU A 10 4.097 -1.850 -1.767 1.00 0.00 C ATOM 152 C LEU A 10 3.423 -3.177 -2.066 1.00 0.00 C ATOM 153 O LEU A 10 4.084 -4.180 -2.336 1.00 0.00 O ATOM 154 CB LEU A 10 3.938 -0.927 -2.974 1.00 0.00 C ATOM 155 CG LEU A 10 3.032 0.291 -2.765 1.00 0.00 C ATOM 156 CD1 LEU A 10 1.573 -0.130 -2.702 1.00 0.00 C ATOM 157 CD2 LEU A 10 3.423 1.042 -1.502 1.00 0.00 C ATOM 0 H LEU A 10 5.989 -2.699 -2.061 1.00 0.00 H new ATOM 0 HA LEU A 10 3.622 -1.403 -0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.926 -0.575 -3.272 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.544 -1.511 -3.806 1.00 0.00 H new ATOM 0 HG LEU A 10 3.161 0.960 -3.616 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.947 0.750 -2.553 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.295 -0.620 -3.635 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.430 -0.822 -1.872 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.767 1.903 -1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.327 0.380 -0.641 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.455 1.382 -1.586 1.00 0.00 H new ATOM 169 N GLY A 11 2.101 -3.169 -2.013 1.00 0.00 N ATOM 170 CA GLY A 11 1.341 -4.362 -2.299 1.00 0.00 C ATOM 171 C GLY A 11 -0.145 -4.077 -2.383 1.00 0.00 C ATOM 172 O GLY A 11 -0.969 -4.971 -2.191 1.00 0.00 O ATOM 0 H GLY A 11 1.540 -2.351 -1.775 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.682 -4.793 -3.240 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.525 -5.105 -1.523 1.00 0.00 H new ATOM 176 N ARG A 12 -0.480 -2.821 -2.670 1.00 0.00 N ATOM 177 CA ARG A 12 -1.870 -2.394 -2.779 1.00 0.00 C ATOM 178 C ARG A 12 -2.620 -2.656 -1.474 1.00 0.00 C ATOM 179 O ARG A 12 -3.849 -2.728 -1.452 1.00 0.00 O ATOM 180 CB ARG A 12 -2.559 -3.114 -3.944 1.00 0.00 C ATOM 181 CG ARG A 12 -3.872 -2.476 -4.374 1.00 0.00 C ATOM 182 CD ARG A 12 -3.659 -1.080 -4.939 1.00 0.00 C ATOM 183 NE ARG A 12 -4.918 -0.450 -5.330 1.00 0.00 N ATOM 184 CZ ARG A 12 -5.003 0.777 -5.836 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.907 1.504 -6.014 1.00 0.00 N ATOM 186 NH2 ARG A 12 -6.185 1.279 -6.166 1.00 0.00 N ATOM 0 H ARG A 12 0.199 -2.077 -2.832 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.885 -1.322 -2.973 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.881 -3.136 -4.797 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.746 -4.149 -3.659 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.353 -3.103 -5.125 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.548 -2.424 -3.521 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.159 -0.460 -4.195 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.998 -1.136 -5.804 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.780 -0.981 -5.208 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.995 1.122 -5.762 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.976 2.445 -6.402 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -7.030 0.724 -6.032 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.249 2.220 -6.554 1.00 0.00 H new ATOM 200 N VAL A 13 -1.868 -2.788 -0.387 1.00 0.00 N ATOM 201 CA VAL A 13 -2.453 -3.039 0.925 1.00 0.00 C ATOM 202 C VAL A 13 -2.023 -1.974 1.928 1.00 0.00 C ATOM 203 O VAL A 13 -0.869 -1.544 1.935 1.00 0.00 O ATOM 204 CB VAL A 13 -2.060 -4.431 1.460 1.00 0.00 C ATOM 205 CG1 VAL A 13 -0.546 -4.566 1.542 1.00 0.00 C ATOM 206 CG2 VAL A 13 -2.700 -4.688 2.815 1.00 0.00 C ATOM 0 H VAL A 13 -0.850 -2.725 -0.389 1.00 0.00 H new ATOM 0 HA VAL A 13 -3.536 -3.002 0.804 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.431 -5.182 0.763 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.289 -5.555 1.922 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.115 -4.435 0.550 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.149 -3.805 2.214 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.409 -5.675 3.173 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.365 -3.931 3.525 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -3.785 -4.642 2.720 1.00 0.00 H new ATOM 216 N ASN A 14 -2.958 -1.550 2.773 1.00 0.00 N ATOM 217 CA ASN A 14 -2.674 -0.533 3.779 1.00 0.00 C ATOM 218 C ASN A 14 -3.086 -1.010 5.168 1.00 0.00 C ATOM 219 O ASN A 14 -4.269 -1.007 5.509 1.00 0.00 O ATOM 220 CB ASN A 14 -3.402 0.769 3.438 1.00 0.00 C ATOM 221 CG ASN A 14 -3.001 1.322 2.083 1.00 0.00 C ATOM 222 OD1 ASN A 14 -1.750 1.097 1.695 1.00 0.00 O flip ATOM 223 ND2 ASN A 14 -3.805 1.948 1.393 1.00 0.00 N flip ATOM 0 H ASN A 14 -3.918 -1.895 2.781 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.599 -0.351 3.781 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.478 0.594 3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.190 1.512 4.207 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.756 2.098 1.728 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.520 2.316 0.486 1.00 0.00 H new ATOM 230 N LYS A 15 -2.099 -1.420 5.962 1.00 0.00 N ATOM 231 CA LYS A 15 -2.346 -1.903 7.319 1.00 0.00 C ATOM 232 C LYS A 15 -3.255 -3.131 7.311 1.00 0.00 C ATOM 233 O LYS A 15 -2.779 -4.265 7.343 1.00 0.00 O ATOM 234 CB LYS A 15 -2.962 -0.796 8.178 1.00 0.00 C ATOM 235 CG LYS A 15 -3.173 -1.195 9.630 1.00 0.00 C ATOM 236 CD LYS A 15 -3.760 -0.052 10.443 1.00 0.00 C ATOM 237 CE LYS A 15 -3.959 -0.448 11.896 1.00 0.00 C ATOM 238 NZ LYS A 15 -4.530 0.667 12.702 1.00 0.00 N ATOM 0 H LYS A 15 -1.117 -1.427 5.687 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.388 -2.192 7.750 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.316 0.082 8.142 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.920 -0.505 7.747 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.839 -2.057 9.678 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.222 -1.502 10.066 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.099 0.813 10.388 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.715 0.249 10.013 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.622 -1.311 11.949 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.004 -0.753 12.323 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.651 0.357 13.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.885 1.483 12.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.453 0.941 12.310 1.00 0.00 H new ATOM 252 N HIS A 16 -4.564 -2.896 7.265 1.00 0.00 N ATOM 253 CA HIS A 16 -5.535 -3.984 7.252 1.00 0.00 C ATOM 254 C HIS A 16 -6.882 -3.503 6.719 1.00 0.00 C ATOM 255 O HIS A 16 -7.562 -2.698 7.355 1.00 0.00 O ATOM 256 CB HIS A 16 -5.706 -4.561 8.659 1.00 0.00 C ATOM 257 CG HIS A 16 -6.636 -5.733 8.720 1.00 0.00 C ATOM 258 ND1 HIS A 16 -6.207 -7.040 8.621 1.00 0.00 N ATOM 259 CD2 HIS A 16 -7.981 -5.791 8.874 1.00 0.00 C ATOM 260 CE1 HIS A 16 -7.247 -7.851 8.709 1.00 0.00 C ATOM 261 NE2 HIS A 16 -8.333 -7.118 8.864 1.00 0.00 N ATOM 0 H HIS A 16 -4.975 -1.963 7.236 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.160 -4.765 6.591 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.730 -4.863 9.039 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.078 -3.778 9.320 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -8.651 -4.951 8.984 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.214 -8.929 8.662 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.282 -7.479 8.961 1.00 0.00 H new ATOM 270 N SER A 17 -7.260 -4.003 5.546 1.00 0.00 N ATOM 271 CA SER A 17 -8.526 -3.627 4.926 1.00 0.00 C ATOM 272 C SER A 17 -8.938 -4.645 3.870 1.00 0.00 C ATOM 273 O SER A 17 -9.881 -4.419 3.110 1.00 0.00 O ATOM 274 CB SER A 17 -8.416 -2.236 4.297 1.00 0.00 C ATOM 275 OG SER A 17 -7.409 -2.203 3.302 1.00 0.00 O ATOM 0 H SER A 17 -6.708 -4.669 5.006 1.00 0.00 H new ATOM 0 HA SER A 17 -9.291 -3.607 5.702 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.374 -1.955 3.859 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.192 -1.501 5.070 1.00 0.00 H new ATOM 0 HG SER A 17 -7.361 -1.304 2.915 1.00 0.00 H new ATOM 281 N THR A 18 -8.228 -5.769 3.829 1.00 0.00 N ATOM 282 CA THR A 18 -8.525 -6.827 2.872 1.00 0.00 C ATOM 283 C THR A 18 -9.758 -7.614 3.305 1.00 0.00 C ATOM 284 O THR A 18 -10.080 -8.656 2.732 1.00 0.00 O ATOM 285 CB THR A 18 -7.335 -7.792 2.715 1.00 0.00 C ATOM 286 OG1 THR A 18 -7.646 -8.806 1.752 1.00 0.00 O ATOM 287 CG2 THR A 18 -6.984 -8.442 4.047 1.00 0.00 C ATOM 0 H THR A 18 -7.443 -5.969 4.448 1.00 0.00 H new ATOM 0 HA THR A 18 -8.718 -6.350 1.911 1.00 0.00 H new ATOM 0 HB THR A 18 -6.475 -7.217 2.371 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.618 -8.875 1.653 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.141 -9.119 3.910 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.717 -7.670 4.769 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.843 -9.002 4.416 1.00 0.00 H new ATOM 295 N SER A 19 -10.446 -7.099 4.320 1.00 0.00 N ATOM 296 CA SER A 19 -11.645 -7.741 4.844 1.00 0.00 C ATOM 297 C SER A 19 -12.862 -7.418 3.980 1.00 0.00 C ATOM 298 O SER A 19 -14.005 -7.582 4.410 1.00 0.00 O ATOM 299 CB SER A 19 -11.887 -7.289 6.286 1.00 0.00 C ATOM 300 OG SER A 19 -13.093 -7.829 6.799 1.00 0.00 O ATOM 0 H SER A 19 -10.191 -6.234 4.797 1.00 0.00 H new ATOM 0 HA SER A 19 -11.494 -8.820 4.825 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.051 -7.601 6.912 1.00 0.00 H new ATOM 0 HB3 SER A 19 -11.927 -6.200 6.326 1.00 0.00 H new ATOM 0 HG SER A 19 -13.693 -8.052 6.057 1.00 0.00 H new ATOM 306 N ILE A 20 -12.608 -6.967 2.757 1.00 0.00 N ATOM 307 CA ILE A 20 -13.680 -6.622 1.831 1.00 0.00 C ATOM 308 C ILE A 20 -13.946 -7.760 0.850 1.00 0.00 C ATOM 309 O ILE A 20 -13.111 -8.648 0.674 1.00 0.00 O ATOM 310 CB ILE A 20 -13.351 -5.342 1.038 1.00 0.00 C ATOM 311 CG1 ILE A 20 -12.041 -5.517 0.264 1.00 0.00 C ATOM 312 CG2 ILE A 20 -13.266 -4.148 1.979 1.00 0.00 C ATOM 313 CD1 ILE A 20 -11.716 -4.355 -0.650 1.00 0.00 C ATOM 0 H ILE A 20 -11.669 -6.832 2.384 1.00 0.00 H new ATOM 0 HA ILE A 20 -14.572 -6.447 2.433 1.00 0.00 H new ATOM 0 HB ILE A 20 -14.150 -5.158 0.320 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.224 -5.649 0.974 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -12.099 -6.430 -0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -13.033 -3.250 1.407 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -14.221 -4.017 2.488 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.483 -4.321 2.717 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.775 -4.549 -1.165 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -12.513 -4.235 -1.384 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.625 -3.443 -0.060 1.00 0.00 H new ATOM 325 N GLY A 21 -15.114 -7.726 0.214 1.00 0.00 N ATOM 326 CA GLY A 21 -15.469 -8.759 -0.741 1.00 0.00 C ATOM 327 C GLY A 21 -16.631 -9.611 -0.270 1.00 0.00 C ATOM 328 O GLY A 21 -16.837 -10.719 -0.765 1.00 0.00 O ATOM 0 H GLY A 21 -15.820 -7.001 0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -15.725 -8.296 -1.694 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -14.604 -9.397 -0.919 1.00 0.00 H new ATOM 332 N LYS A 22 -17.393 -9.093 0.689 1.00 0.00 N ATOM 333 CA LYS A 22 -18.542 -9.814 1.226 1.00 0.00 C ATOM 334 C LYS A 22 -19.631 -8.846 1.683 1.00 0.00 C ATOM 335 O LYS A 22 -20.530 -8.546 0.871 1.00 0.00 O ATOM 336 CB LYS A 22 -18.109 -10.716 2.386 1.00 0.00 C ATOM 337 CG LYS A 22 -17.207 -10.026 3.399 1.00 0.00 C ATOM 338 CD LYS A 22 -16.796 -10.968 4.519 1.00 0.00 C ATOM 339 CE LYS A 22 -17.985 -11.375 5.376 1.00 0.00 C ATOM 340 NZ LYS A 22 -17.586 -12.289 6.482 1.00 0.00 N ATOM 341 OXT LYS A 22 -19.577 -8.396 2.847 1.00 0.00 O ATOM 0 H LYS A 22 -17.235 -8.177 1.110 1.00 0.00 H new ATOM 0 HA LYS A 22 -18.954 -10.436 0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -18.998 -11.085 2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -17.589 -11.585 1.983 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -16.317 -9.648 2.896 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -17.725 -9.164 3.820 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -16.332 -11.858 4.094 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -16.045 -10.485 5.144 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -18.454 -10.484 5.793 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -18.732 -11.865 4.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -18.425 -12.543 7.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -17.162 -13.151 6.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -16.893 -11.812 7.093 1.00 0.00 H new TER 355 LYS A 22