USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 242 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 HIS :FLIP no HD1:sc= 0.573 F(o=-2.5!,f=0.57) USER MOD Single : A 1 HIS N :NH3+ -175:sc= 0.601 (180deg=0.575) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -2.36! C(o=-2.4!,f=-8.7!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 68:sc= 0.537 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : A 17 MET CE :methyl -166:sc=-0.00282 (180deg=-0.181) USER MOD Single : A 20 LYS NZ :NH3+ -176:sc= -0.628 (180deg=-0.891!) USER MOD Single : A 21 LYS NZ :NH3+ -129:sc= -0.422 (180deg=-2!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 78:sc= 0.616 USER MOD Single : A 28 ASN : amide:sc= -1.49 K(o=-1.5,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -18.055 8.902 0.939 1.00 0.00 N ATOM 2 CA HIS A 1 -18.696 8.947 2.248 1.00 0.00 C ATOM 3 C HIS A 1 -18.730 7.561 2.885 1.00 0.00 C ATOM 4 O HIS A 1 -18.391 7.397 4.057 1.00 0.00 O ATOM 5 CB HIS A 1 -20.116 9.500 2.125 1.00 0.00 C ATOM 6 CG HIS A 1 -20.229 10.657 1.180 1.00 0.00 C ATOM 7 ND1 HIS A 1 -19.294 11.525 0.729 1.00 0.00 N flip ATOM 8 CD2 HIS A 1 -21.416 11.030 0.586 1.00 0.00 C flip ATOM 9 CE1 HIS A 1 -19.927 12.398 -0.122 1.00 0.00 C flip ATOM 10 NE2 HIS A 1 -21.206 12.077 -0.191 1.00 0.00 N flip ATOM 0 H1 HIS A 1 -17.967 9.867 0.562 1.00 0.00 H new ATOM 0 H2 HIS A 1 -17.110 8.478 1.030 1.00 0.00 H new ATOM 0 H3 HIS A 1 -18.631 8.328 0.290 1.00 0.00 H new ATOM 0 HA HIS A 1 -18.111 9.607 2.889 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -20.780 8.703 1.791 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -20.462 9.811 3.110 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -22.368 10.542 0.733 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -19.455 13.214 -0.649 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -21.912 12.556 -0.750 1.00 0.00 H new ATOM 19 N SER A 2 -19.143 6.567 2.105 1.00 0.00 N ATOM 20 CA SER A 2 -19.226 5.196 2.594 1.00 0.00 C ATOM 21 C SER A 2 -18.136 4.330 1.971 1.00 0.00 C ATOM 22 O SER A 2 -17.328 3.725 2.677 1.00 0.00 O ATOM 23 CB SER A 2 -20.603 4.604 2.285 1.00 0.00 C ATOM 24 OG SER A 2 -20.951 3.603 3.226 1.00 0.00 O ATOM 0 H SER A 2 -19.425 6.686 1.132 1.00 0.00 H new ATOM 0 HA SER A 2 -19.080 5.212 3.674 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.353 5.395 2.296 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.603 4.179 1.281 1.00 0.00 H new ATOM 0 HG SER A 2 -21.835 3.242 3.008 1.00 0.00 H new ATOM 30 N ASP A 3 -18.119 4.275 0.644 1.00 0.00 N ATOM 31 CA ASP A 3 -17.128 3.484 -0.076 1.00 0.00 C ATOM 32 C ASP A 3 -15.714 3.945 0.263 1.00 0.00 C ATOM 33 O ASP A 3 -14.739 3.249 -0.020 1.00 0.00 O ATOM 34 CB ASP A 3 -17.363 3.584 -1.584 1.00 0.00 C ATOM 35 CG ASP A 3 -16.204 3.028 -2.388 1.00 0.00 C ATOM 36 OD1 ASP A 3 -15.873 1.838 -2.206 1.00 0.00 O ATOM 37 OD2 ASP A 3 -15.628 3.783 -3.200 1.00 0.00 O ATOM 0 H ASP A 3 -18.780 4.769 0.045 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.235 2.444 0.232 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -18.274 3.044 -1.844 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -17.523 4.627 -1.856 1.00 0.00 H new ATOM 42 N ALA A 4 -15.611 5.122 0.870 1.00 0.00 N ATOM 43 CA ALA A 4 -14.317 5.675 1.249 1.00 0.00 C ATOM 44 C ALA A 4 -13.490 4.656 2.025 1.00 0.00 C ATOM 45 O ALA A 4 -12.280 4.540 1.825 1.00 0.00 O ATOM 46 CB ALA A 4 -14.504 6.942 2.071 1.00 0.00 C ATOM 0 H ALA A 4 -16.408 5.711 1.110 1.00 0.00 H new ATOM 0 HA ALA A 4 -13.775 5.924 0.336 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -13.529 7.344 2.347 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.048 7.681 1.482 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.069 6.710 2.974 1.00 0.00 H new ATOM 52 N VAL A 5 -14.149 3.918 2.913 1.00 0.00 N ATOM 53 CA VAL A 5 -13.475 2.908 3.719 1.00 0.00 C ATOM 54 C VAL A 5 -12.901 1.799 2.844 1.00 0.00 C ATOM 55 O VAL A 5 -11.802 1.304 3.092 1.00 0.00 O ATOM 56 CB VAL A 5 -14.431 2.286 4.755 1.00 0.00 C ATOM 57 CG1 VAL A 5 -15.587 1.583 4.060 1.00 0.00 C ATOM 58 CG2 VAL A 5 -13.680 1.325 5.663 1.00 0.00 C ATOM 0 H VAL A 5 -15.150 4.001 3.092 1.00 0.00 H new ATOM 0 HA VAL A 5 -12.662 3.412 4.242 1.00 0.00 H new ATOM 0 HB VAL A 5 -14.841 3.086 5.371 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.252 1.150 4.807 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.140 2.302 3.456 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.199 0.792 3.418 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.371 0.895 6.388 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.240 0.528 5.064 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -12.890 1.863 6.188 1.00 0.00 H new ATOM 68 N PHE A 6 -13.653 1.414 1.818 1.00 0.00 N ATOM 69 CA PHE A 6 -13.219 0.363 0.905 1.00 0.00 C ATOM 70 C PHE A 6 -11.913 0.746 0.215 1.00 0.00 C ATOM 71 O PHE A 6 -10.931 0.004 0.263 1.00 0.00 O ATOM 72 CB PHE A 6 -14.301 0.090 -0.143 1.00 0.00 C ATOM 73 CG PHE A 6 -15.351 -0.880 0.318 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.203 -0.555 1.362 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.486 -2.117 -0.291 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.170 -1.445 1.788 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.452 -3.011 0.131 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.294 -2.675 1.173 1.00 0.00 C ATOM 0 H PHE A 6 -14.565 1.814 1.598 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.050 -0.542 1.488 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.780 1.031 -0.412 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.831 -0.298 -1.046 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.110 0.405 1.848 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.829 -2.386 -1.105 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -17.829 -1.179 2.602 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.548 -3.971 -0.354 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.048 -3.373 1.506 1.00 0.00 H new ATOM 88 N THR A 7 -11.909 1.910 -0.427 1.00 0.00 N ATOM 89 CA THR A 7 -10.725 2.392 -1.128 1.00 0.00 C ATOM 90 C THR A 7 -9.607 2.732 -0.149 1.00 0.00 C ATOM 91 O THR A 7 -8.433 2.481 -0.422 1.00 0.00 O ATOM 92 CB THR A 7 -11.044 3.637 -1.977 1.00 0.00 C ATOM 93 OG1 THR A 7 -9.904 3.996 -2.767 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.444 4.808 -1.093 1.00 0.00 C ATOM 0 H THR A 7 -12.712 2.536 -0.476 1.00 0.00 H new ATOM 0 HA THR A 7 -10.397 1.587 -1.785 1.00 0.00 H new ATOM 0 HB THR A 7 -11.880 3.397 -2.634 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.115 4.787 -3.305 1.00 0.00 H new ATOM 0 HG21 THR A 7 -11.664 5.675 -1.716 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.329 4.542 -0.515 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.626 5.047 -0.414 1.00 0.00 H new ATOM 102 N ASP A 8 -9.978 3.303 0.992 1.00 0.00 N ATOM 103 CA ASP A 8 -9.006 3.675 2.012 1.00 0.00 C ATOM 104 C ASP A 8 -8.163 2.473 2.424 1.00 0.00 C ATOM 105 O ASP A 8 -6.938 2.558 2.499 1.00 0.00 O ATOM 106 CB ASP A 8 -9.716 4.259 3.235 1.00 0.00 C ATOM 107 CG ASP A 8 -9.887 5.763 3.142 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.864 6.479 3.173 1.00 0.00 O ATOM 109 OD2 ASP A 8 -11.043 6.224 3.040 1.00 0.00 O ATOM 0 H ASP A 8 -10.945 3.518 1.233 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.345 4.432 1.589 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.695 3.791 3.341 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.147 4.016 4.132 1.00 0.00 H new ATOM 114 N ASN A 9 -8.828 1.354 2.692 1.00 0.00 N ATOM 115 CA ASN A 9 -8.140 0.134 3.098 1.00 0.00 C ATOM 116 C ASN A 9 -7.165 -0.326 2.018 1.00 0.00 C ATOM 117 O ASN A 9 -6.087 -0.839 2.318 1.00 0.00 O ATOM 118 CB ASN A 9 -9.153 -0.974 3.392 1.00 0.00 C ATOM 119 CG ASN A 9 -9.834 -0.794 4.735 1.00 0.00 C ATOM 120 OD1 ASN A 9 -9.176 -0.581 5.753 1.00 0.00 O ATOM 121 ND2 ASN A 9 -11.159 -0.878 4.742 1.00 0.00 N ATOM 0 H ASN A 9 -9.843 1.267 2.635 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.575 0.350 4.005 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.907 -0.991 2.605 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.648 -1.940 3.371 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -11.673 -0.764 5.616 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -11.663 -1.056 3.873 1.00 0.00 H new ATOM 128 N TYR A 10 -7.552 -0.139 0.761 1.00 0.00 N ATOM 129 CA TYR A 10 -6.713 -0.536 -0.363 1.00 0.00 C ATOM 130 C TYR A 10 -5.525 0.408 -0.518 1.00 0.00 C ATOM 131 O TYR A 10 -4.395 -0.027 -0.744 1.00 0.00 O ATOM 132 CB TYR A 10 -7.533 -0.558 -1.655 1.00 0.00 C ATOM 133 CG TYR A 10 -8.801 -1.374 -1.553 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.839 -2.545 -0.807 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.962 -0.975 -2.205 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.995 -3.295 -0.712 1.00 0.00 C ATOM 137 CE2 TYR A 10 -11.123 -1.718 -2.114 1.00 0.00 C ATOM 138 CZ TYR A 10 -11.135 -2.877 -1.367 1.00 0.00 C ATOM 139 OH TYR A 10 -12.289 -3.620 -1.275 1.00 0.00 O ATOM 0 H TYR A 10 -8.441 0.285 0.495 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.333 -1.538 -0.163 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.790 0.465 -1.930 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.917 -0.959 -2.460 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.949 -2.875 -0.292 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.956 -0.069 -2.793 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.006 -4.204 -0.128 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.017 -1.393 -2.625 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.999 -3.187 -1.793 1.00 0.00 H new ATOM 149 N THR A 11 -5.789 1.705 -0.393 1.00 0.00 N ATOM 150 CA THR A 11 -4.743 2.713 -0.518 1.00 0.00 C ATOM 151 C THR A 11 -3.716 2.582 0.601 1.00 0.00 C ATOM 152 O THR A 11 -2.512 2.679 0.366 1.00 0.00 O ATOM 153 CB THR A 11 -5.330 4.137 -0.497 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.336 4.267 -1.508 1.00 0.00 O ATOM 155 CG2 THR A 11 -4.241 5.175 -0.722 1.00 0.00 C ATOM 0 H THR A 11 -6.718 2.082 -0.205 1.00 0.00 H new ATOM 0 HA THR A 11 -4.254 2.544 -1.477 1.00 0.00 H new ATOM 0 HB THR A 11 -5.776 4.308 0.483 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.109 3.713 -1.273 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.680 6.173 -0.703 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.492 5.093 0.065 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.770 5.004 -1.690 1.00 0.00 H new ATOM 163 N ARG A 12 -4.200 2.361 1.819 1.00 0.00 N ATOM 164 CA ARG A 12 -3.324 2.217 2.975 1.00 0.00 C ATOM 165 C ARG A 12 -2.596 0.876 2.942 1.00 0.00 C ATOM 166 O ARG A 12 -1.392 0.805 3.190 1.00 0.00 O ATOM 167 CB ARG A 12 -4.128 2.341 4.270 1.00 0.00 C ATOM 168 CG ARG A 12 -5.183 1.260 4.438 1.00 0.00 C ATOM 169 CD ARG A 12 -4.628 0.050 5.172 1.00 0.00 C ATOM 170 NE ARG A 12 -4.667 0.223 6.622 1.00 0.00 N ATOM 171 CZ ARG A 12 -5.788 0.202 7.334 1.00 0.00 C ATOM 172 NH1 ARG A 12 -6.955 0.015 6.735 1.00 0.00 N ATOM 173 NH2 ARG A 12 -5.742 0.367 8.650 1.00 0.00 N ATOM 0 H ARG A 12 -5.194 2.278 2.030 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.582 3.015 2.938 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.444 2.304 5.118 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.613 3.317 4.295 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.033 1.662 4.988 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.552 0.955 3.459 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.202 -0.835 4.897 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -3.600 -0.126 4.856 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.786 0.368 7.114 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.994 -0.113 5.724 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.814 -0.001 7.285 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.846 0.510 9.115 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.603 0.351 9.196 1.00 0.00 H new ATOM 187 N LEU A 13 -3.335 -0.184 2.635 1.00 0.00 N ATOM 188 CA LEU A 13 -2.760 -1.524 2.570 1.00 0.00 C ATOM 189 C LEU A 13 -1.658 -1.593 1.518 1.00 0.00 C ATOM 190 O LEU A 13 -0.608 -2.196 1.744 1.00 0.00 O ATOM 191 CB LEU A 13 -3.848 -2.552 2.254 1.00 0.00 C ATOM 192 CG LEU A 13 -3.360 -3.951 1.879 1.00 0.00 C ATOM 193 CD1 LEU A 13 -3.148 -4.794 3.127 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.348 -4.627 0.939 1.00 0.00 C ATOM 0 H LEU A 13 -4.333 -0.142 2.427 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.323 -1.753 3.542 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.502 -2.638 3.122 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.455 -2.169 1.434 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.405 -3.855 1.362 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.801 -5.787 2.841 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.403 -4.319 3.765 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.088 -4.882 3.671 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.984 -5.622 0.683 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.318 -4.711 1.429 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.451 -4.033 0.031 1.00 0.00 H new ATOM 206 N ARG A 14 -1.903 -0.970 0.370 1.00 0.00 N ATOM 207 CA ARG A 14 -0.930 -0.960 -0.716 1.00 0.00 C ATOM 208 C ARG A 14 0.385 -0.335 -0.262 1.00 0.00 C ATOM 209 O ARG A 14 1.464 -0.760 -0.678 1.00 0.00 O ATOM 210 CB ARG A 14 -1.484 -0.193 -1.918 1.00 0.00 C ATOM 211 CG ARG A 14 -0.801 -0.541 -3.230 1.00 0.00 C ATOM 212 CD ARG A 14 -1.093 0.498 -4.302 1.00 0.00 C ATOM 213 NE ARG A 14 -0.996 -0.063 -5.648 1.00 0.00 N ATOM 214 CZ ARG A 14 -1.910 -0.869 -6.176 1.00 0.00 C ATOM 215 NH1 ARG A 14 -2.985 -1.206 -5.476 1.00 0.00 N ATOM 216 NH2 ARG A 14 -1.751 -1.338 -7.407 1.00 0.00 N ATOM 0 H ARG A 14 -2.766 -0.466 0.168 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.739 -1.992 -1.009 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.551 -0.397 -2.008 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.379 0.876 -1.736 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.275 -0.612 -3.074 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.139 -1.520 -3.569 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.093 0.905 -4.150 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.393 1.327 -4.203 1.00 0.00 H new ATOM 0 HE ARG A 14 -0.182 0.178 -6.213 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.111 -0.846 -4.530 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.686 -1.825 -5.884 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -0.926 -1.080 -7.949 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.454 -1.957 -7.812 1.00 0.00 H new ATOM 230 N LYS A 15 0.289 0.678 0.593 1.00 0.00 N ATOM 231 CA LYS A 15 1.471 1.362 1.104 1.00 0.00 C ATOM 232 C LYS A 15 2.345 0.409 1.912 1.00 0.00 C ATOM 233 O LYS A 15 3.572 0.494 1.873 1.00 0.00 O ATOM 234 CB LYS A 15 1.059 2.553 1.973 1.00 0.00 C ATOM 235 CG LYS A 15 2.224 3.433 2.391 1.00 0.00 C ATOM 236 CD LYS A 15 2.713 4.295 1.239 1.00 0.00 C ATOM 237 CE LYS A 15 4.135 4.781 1.470 1.00 0.00 C ATOM 238 NZ LYS A 15 4.385 6.098 0.820 1.00 0.00 N ATOM 0 H LYS A 15 -0.595 1.043 0.946 1.00 0.00 H new ATOM 0 HA LYS A 15 2.048 1.722 0.253 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.336 3.158 1.426 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.555 2.183 2.866 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.920 4.071 3.221 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.041 2.809 2.752 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.669 3.724 0.312 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.050 5.152 1.117 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.321 4.864 2.541 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.838 4.045 1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.365 6.394 1.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.233 6.014 -0.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.732 6.807 1.210 1.00 0.00 H new ATOM 252 N GLN A 16 1.705 -0.499 2.642 1.00 0.00 N ATOM 253 CA GLN A 16 2.426 -1.469 3.458 1.00 0.00 C ATOM 254 C GLN A 16 3.150 -2.486 2.582 1.00 0.00 C ATOM 255 O GLN A 16 4.324 -2.783 2.800 1.00 0.00 O ATOM 256 CB GLN A 16 1.462 -2.188 4.404 1.00 0.00 C ATOM 257 CG GLN A 16 1.253 -1.464 5.724 1.00 0.00 C ATOM 258 CD GLN A 16 2.334 -1.777 6.739 1.00 0.00 C ATOM 259 OE1 GLN A 16 2.188 -2.683 7.560 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.429 -1.026 6.688 1.00 0.00 N ATOM 0 H GLN A 16 0.689 -0.583 2.685 1.00 0.00 H new ATOM 0 HA GLN A 16 3.168 -0.930 4.047 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.499 -2.306 3.907 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.842 -3.190 4.605 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.229 -0.389 5.545 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.282 -1.740 6.136 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.508 -0.286 5.991 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.191 -1.190 7.346 1.00 0.00 H new ATOM 269 N MET A 17 2.441 -3.017 1.590 1.00 0.00 N ATOM 270 CA MET A 17 3.018 -4.000 0.681 1.00 0.00 C ATOM 271 C MET A 17 4.065 -3.357 -0.223 1.00 0.00 C ATOM 272 O MET A 17 5.109 -3.948 -0.497 1.00 0.00 O ATOM 273 CB MET A 17 1.921 -4.645 -0.169 1.00 0.00 C ATOM 274 CG MET A 17 0.932 -3.645 -0.746 1.00 0.00 C ATOM 275 SD MET A 17 -0.204 -4.395 -1.927 1.00 0.00 S ATOM 276 CE MET A 17 0.873 -4.613 -3.342 1.00 0.00 C ATOM 0 H MET A 17 1.467 -2.783 1.396 1.00 0.00 H new ATOM 0 HA MET A 17 3.505 -4.770 1.280 1.00 0.00 H new ATOM 0 HB2 MET A 17 2.384 -5.198 -0.986 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.380 -5.369 0.440 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.361 -3.195 0.066 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.479 -2.840 -1.236 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.273 -4.831 -4.226 1.00 0.00 H new ATOM 0 HE2 MET A 17 1.445 -3.700 -3.508 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.557 -5.441 -3.155 1.00 0.00 H new ATOM 286 N ALA A 18 3.779 -2.144 -0.682 1.00 0.00 N ATOM 287 CA ALA A 18 4.697 -1.420 -1.553 1.00 0.00 C ATOM 288 C ALA A 18 5.905 -0.911 -0.775 1.00 0.00 C ATOM 289 O ALA A 18 6.979 -0.703 -1.341 1.00 0.00 O ATOM 290 CB ALA A 18 3.979 -0.264 -2.233 1.00 0.00 C ATOM 0 H ALA A 18 2.918 -1.641 -0.465 1.00 0.00 H new ATOM 0 HA ALA A 18 5.054 -2.110 -2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.677 0.268 -2.880 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.152 -0.650 -2.830 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.593 0.420 -1.477 1.00 0.00 H new ATOM 296 N VAL A 19 5.723 -0.710 0.526 1.00 0.00 N ATOM 297 CA VAL A 19 6.799 -0.225 1.383 1.00 0.00 C ATOM 298 C VAL A 19 7.974 -1.196 1.393 1.00 0.00 C ATOM 299 O VAL A 19 9.134 -0.784 1.404 1.00 0.00 O ATOM 300 CB VAL A 19 6.312 -0.010 2.828 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.445 -0.250 3.815 1.00 0.00 C ATOM 302 CG2 VAL A 19 5.737 1.389 2.994 1.00 0.00 C ATOM 0 H VAL A 19 4.841 -0.875 1.010 1.00 0.00 H new ATOM 0 HA VAL A 19 7.125 0.730 0.972 1.00 0.00 H new ATOM 0 HB VAL A 19 5.521 -0.730 3.037 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.082 -0.093 4.831 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.806 -1.273 3.712 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.260 0.445 3.610 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.398 1.523 4.021 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.505 2.128 2.766 1.00 0.00 H new ATOM 0 HG23 VAL A 19 4.895 1.519 2.314 1.00 0.00 H new ATOM 312 N LYS A 20 7.666 -2.488 1.388 1.00 0.00 N ATOM 313 CA LYS A 20 8.696 -3.521 1.395 1.00 0.00 C ATOM 314 C LYS A 20 9.506 -3.489 0.103 1.00 0.00 C ATOM 315 O LYS A 20 10.728 -3.640 0.120 1.00 0.00 O ATOM 316 CB LYS A 20 8.062 -4.901 1.578 1.00 0.00 C ATOM 317 CG LYS A 20 7.941 -5.328 3.031 1.00 0.00 C ATOM 318 CD LYS A 20 6.679 -4.774 3.672 1.00 0.00 C ATOM 319 CE LYS A 20 5.434 -5.205 2.913 1.00 0.00 C ATOM 320 NZ LYS A 20 4.207 -5.091 3.750 1.00 0.00 N ATOM 0 H LYS A 20 6.711 -2.846 1.379 1.00 0.00 H new ATOM 0 HA LYS A 20 9.368 -3.324 2.230 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.071 -4.899 1.125 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.657 -5.639 1.040 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.933 -6.416 3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.813 -4.984 3.586 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.614 -5.116 4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.731 -3.686 3.700 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.323 -4.591 2.019 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.551 -6.236 2.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.390 -5.457 3.221 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.330 -5.643 4.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.043 -4.093 3.992 1.00 0.00 H new ATOM 334 N LYS A 21 8.819 -3.291 -1.017 1.00 0.00 N ATOM 335 CA LYS A 21 9.474 -3.236 -2.318 1.00 0.00 C ATOM 336 C LYS A 21 10.412 -2.037 -2.405 1.00 0.00 C ATOM 337 O LYS A 21 11.500 -2.127 -2.974 1.00 0.00 O ATOM 338 CB LYS A 21 8.430 -3.163 -3.435 1.00 0.00 C ATOM 339 CG LYS A 21 8.949 -3.631 -4.784 1.00 0.00 C ATOM 340 CD LYS A 21 9.101 -5.142 -4.829 1.00 0.00 C ATOM 341 CE LYS A 21 7.778 -5.827 -5.135 1.00 0.00 C ATOM 342 NZ LYS A 21 6.994 -6.096 -3.898 1.00 0.00 N ATOM 0 H LYS A 21 7.807 -3.166 -1.049 1.00 0.00 H new ATOM 0 HA LYS A 21 10.063 -4.145 -2.439 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.569 -3.770 -3.156 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.079 -2.135 -3.527 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.265 -3.310 -5.569 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.911 -3.161 -4.988 1.00 0.00 H new ATOM 0 HD2 LYS A 21 9.836 -5.412 -5.587 1.00 0.00 H new ATOM 0 HD3 LYS A 21 9.484 -5.499 -3.873 1.00 0.00 H new ATOM 0 HE2 LYS A 21 7.192 -5.201 -5.808 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.967 -6.765 -5.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.700 -7.094 -3.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.582 -5.896 -3.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.151 -5.487 -3.882 1.00 0.00 H new ATOM 356 N TYR A 22 9.984 -0.915 -1.837 1.00 0.00 N ATOM 357 CA TYR A 22 10.786 0.303 -1.851 1.00 0.00 C ATOM 358 C TYR A 22 12.015 0.157 -0.960 1.00 0.00 C ATOM 359 O TYR A 22 13.144 0.384 -1.397 1.00 0.00 O ATOM 360 CB TYR A 22 9.947 1.496 -1.390 1.00 0.00 C ATOM 361 CG TYR A 22 9.091 2.093 -2.484 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.324 1.284 -3.313 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.050 3.467 -2.690 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.541 1.825 -4.314 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.268 4.017 -3.687 1.00 0.00 C ATOM 366 CZ TYR A 22 7.516 3.191 -4.497 1.00 0.00 C ATOM 367 OH TYR A 22 6.737 3.735 -5.493 1.00 0.00 O ATOM 0 H TYR A 22 9.086 -0.824 -1.361 1.00 0.00 H new ATOM 0 HA TYR A 22 11.120 0.476 -2.874 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.304 1.181 -0.568 1.00 0.00 H new ATOM 0 HB3 TYR A 22 10.611 2.267 -0.998 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.340 0.213 -3.172 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.640 4.116 -2.060 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.951 1.181 -4.950 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.245 5.087 -3.832 1.00 0.00 H new ATOM 0 HH TYR A 22 6.832 4.710 -5.487 1.00 0.00 H new ATOM 377 N LEU A 23 11.788 -0.225 0.292 1.00 0.00 N ATOM 378 CA LEU A 23 12.876 -0.404 1.247 1.00 0.00 C ATOM 379 C LEU A 23 13.874 -1.444 0.748 1.00 0.00 C ATOM 380 O LEU A 23 15.075 -1.332 0.989 1.00 0.00 O ATOM 381 CB LEU A 23 12.322 -0.825 2.609 1.00 0.00 C ATOM 382 CG LEU A 23 12.157 -2.329 2.831 1.00 0.00 C ATOM 383 CD1 LEU A 23 13.486 -2.961 3.211 1.00 0.00 C ATOM 384 CD2 LEU A 23 11.110 -2.598 3.902 1.00 0.00 C ATOM 0 H LEU A 23 10.860 -0.417 0.670 1.00 0.00 H new ATOM 0 HA LEU A 23 13.394 0.549 1.351 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.982 -0.434 3.384 1.00 0.00 H new ATOM 0 HB3 LEU A 23 11.351 -0.349 2.747 1.00 0.00 H new ATOM 0 HG LEU A 23 11.818 -2.780 1.898 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.349 -4.031 3.365 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.208 -2.799 2.411 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.855 -2.507 4.130 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.006 -3.673 4.047 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.420 -2.134 4.838 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.153 -2.180 3.589 1.00 0.00 H new ATOM 396 N ASN A 24 13.367 -2.454 0.048 1.00 0.00 N ATOM 397 CA ASN A 24 14.214 -3.514 -0.487 1.00 0.00 C ATOM 398 C ASN A 24 15.135 -2.975 -1.578 1.00 0.00 C ATOM 399 O ASN A 24 16.328 -3.277 -1.603 1.00 0.00 O ATOM 400 CB ASN A 24 13.354 -4.650 -1.045 1.00 0.00 C ATOM 401 CG ASN A 24 14.128 -5.551 -1.988 1.00 0.00 C ATOM 402 OD1 ASN A 24 14.985 -6.325 -1.562 1.00 0.00 O ATOM 403 ND2 ASN A 24 13.827 -5.453 -3.278 1.00 0.00 N ATOM 0 H ASN A 24 12.375 -2.561 -0.162 1.00 0.00 H new ATOM 0 HA ASN A 24 14.829 -3.899 0.326 1.00 0.00 H new ATOM 0 HB2 ASN A 24 12.961 -5.244 -0.220 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.497 -4.229 -1.571 1.00 0.00 H new ATOM 0 HD21 ASN A 24 14.314 -6.034 -3.961 1.00 0.00 H new ATOM 0 HD22 ASN A 24 13.109 -4.797 -3.586 1.00 0.00 H new ATOM 410 N SER A 25 14.572 -2.176 -2.479 1.00 0.00 N ATOM 411 CA SER A 25 15.341 -1.597 -3.575 1.00 0.00 C ATOM 412 C SER A 25 16.320 -0.548 -3.057 1.00 0.00 C ATOM 413 O SER A 25 17.502 -0.562 -3.401 1.00 0.00 O ATOM 414 CB SER A 25 14.404 -0.971 -4.609 1.00 0.00 C ATOM 415 OG SER A 25 13.495 -1.930 -5.121 1.00 0.00 O ATOM 0 H SER A 25 13.586 -1.915 -2.472 1.00 0.00 H new ATOM 0 HA SER A 25 15.910 -2.397 -4.049 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.852 -0.149 -4.153 1.00 0.00 H new ATOM 0 HB3 SER A 25 14.989 -0.548 -5.425 1.00 0.00 H new ATOM 0 HG SER A 25 12.775 -2.077 -4.473 1.00 0.00 H new ATOM 421 N ILE A 26 15.818 0.361 -2.228 1.00 0.00 N ATOM 422 CA ILE A 26 16.647 1.418 -1.661 1.00 0.00 C ATOM 423 C ILE A 26 17.895 0.842 -1.000 1.00 0.00 C ATOM 424 O ILE A 26 19.006 1.329 -1.217 1.00 0.00 O ATOM 425 CB ILE A 26 15.869 2.250 -0.625 1.00 0.00 C ATOM 426 CG1 ILE A 26 14.667 2.930 -1.283 1.00 0.00 C ATOM 427 CG2 ILE A 26 16.782 3.282 0.019 1.00 0.00 C ATOM 428 CD1 ILE A 26 13.527 3.202 -0.327 1.00 0.00 C ATOM 0 H ILE A 26 14.842 0.387 -1.934 1.00 0.00 H new ATOM 0 HA ILE A 26 16.941 2.065 -2.487 1.00 0.00 H new ATOM 0 HB ILE A 26 15.502 1.582 0.154 1.00 0.00 H new ATOM 0 HG12 ILE A 26 14.991 3.872 -1.727 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.305 2.302 -2.097 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.217 3.862 0.749 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.608 2.776 0.518 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.176 3.949 -0.748 1.00 0.00 H new ATOM 0 HD11 ILE A 26 12.710 3.685 -0.863 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.176 2.262 0.098 1.00 0.00 H new ATOM 0 HD13 ILE A 26 13.872 3.856 0.474 1.00 0.00 H new ATOM 440 N LEU A 27 17.706 -0.197 -0.195 1.00 0.00 N ATOM 441 CA LEU A 27 18.817 -0.842 0.496 1.00 0.00 C ATOM 442 C LEU A 27 19.758 -1.517 -0.496 1.00 0.00 C ATOM 443 O LEU A 27 20.978 -1.457 -0.350 1.00 0.00 O ATOM 444 CB LEU A 27 18.291 -1.870 1.499 1.00 0.00 C ATOM 445 CG LEU A 27 17.889 -1.326 2.870 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.814 -2.200 3.498 1.00 0.00 C ATOM 447 CD2 LEU A 27 19.102 -1.231 3.784 1.00 0.00 C ATOM 0 H LEU A 27 16.794 -0.611 -0.004 1.00 0.00 H new ATOM 0 HA LEU A 27 19.375 -0.074 1.031 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.426 -2.367 1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 27 19.057 -2.632 1.643 1.00 0.00 H new ATOM 0 HG LEU A 27 17.481 -0.324 2.735 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.541 -1.797 4.473 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.935 -2.216 2.853 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.194 -3.214 3.618 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.796 -0.842 4.755 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.540 -2.221 3.911 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.840 -0.562 3.341 1.00 0.00 H new ATOM 459 N ASN A 28 19.181 -2.160 -1.507 1.00 0.00 N ATOM 460 CA ASN A 28 19.968 -2.845 -2.525 1.00 0.00 C ATOM 461 C ASN A 28 21.073 -1.939 -3.061 1.00 0.00 C ATOM 462 O ASN A 28 22.184 -2.392 -3.333 1.00 0.00 O ATOM 463 CB ASN A 28 19.067 -3.303 -3.674 1.00 0.00 C ATOM 464 CG ASN A 28 18.217 -4.502 -3.299 1.00 0.00 C ATOM 465 OD1 ASN A 28 18.142 -4.883 -2.131 1.00 0.00 O ATOM 466 ND2 ASN A 28 17.571 -5.102 -4.292 1.00 0.00 N ATOM 0 H ASN A 28 18.172 -2.220 -1.642 1.00 0.00 H new ATOM 0 HA ASN A 28 20.430 -3.718 -2.064 1.00 0.00 H new ATOM 0 HB2 ASN A 28 18.418 -2.480 -3.973 1.00 0.00 H new ATOM 0 HB3 ASN A 28 19.683 -3.553 -4.538 1.00 0.00 H new ATOM 0 HD21 ASN A 28 16.983 -5.913 -4.101 1.00 0.00 H new ATOM 0 HD22 ASN A 28 17.663 -4.751 -5.245 1.00 0.00 H new ATOM 473 N GLY A 29 20.759 -0.656 -3.208 1.00 0.00 N ATOM 474 CA GLY A 29 21.735 0.294 -3.710 1.00 0.00 C ATOM 475 C GLY A 29 21.102 1.389 -4.546 1.00 0.00 C ATOM 476 O GLY A 29 21.741 1.944 -5.439 1.00 0.00 O ATOM 0 H GLY A 29 19.846 -0.257 -2.989 1.00 0.00 H new ATOM 0 HA2 GLY A 29 22.266 0.743 -2.870 1.00 0.00 H new ATOM 0 HA3 GLY A 29 22.476 -0.234 -4.310 1.00 0.00 H new TER 480 GLY A 29