USER MOD reduce.3.24.130724 H: found=0, std=0, add=166, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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 TYR N :NH3+ 166:sc= 0.439 (180deg=0.395) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0314 X(o=-0.031,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -1.29 K(o=-1.3,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 14.421 -3.891 5.330 1.00 0.00 N ATOM 2 CA TYR A 1 13.721 -2.919 4.495 1.00 0.00 C ATOM 3 C TYR A 1 12.249 -3.243 4.407 1.00 0.00 C ATOM 4 O TYR A 1 11.790 -3.957 3.508 1.00 0.00 O ATOM 5 CB TYR A 1 14.297 -2.912 3.049 1.00 0.00 C ATOM 6 CG TYR A 1 15.788 -2.598 2.883 1.00 0.00 C ATOM 7 CD1 TYR A 1 16.531 -2.057 3.935 1.00 0.00 C ATOM 8 CD2 TYR A 1 16.412 -2.849 1.654 1.00 0.00 C ATOM 9 CE1 TYR A 1 17.881 -1.765 3.759 1.00 0.00 C ATOM 10 CE2 TYR A 1 17.761 -2.557 1.482 1.00 0.00 C ATOM 11 CZ TYR A 1 18.495 -2.017 2.535 1.00 0.00 C ATOM 12 OH TYR A 1 19.819 -1.727 2.367 1.00 0.00 O ATOM 0 H1 TYR A 1 15.447 -3.795 5.188 1.00 0.00 H new ATOM 0 H2 TYR A 1 14.192 -3.719 6.330 1.00 0.00 H new ATOM 0 H3 TYR A 1 14.124 -4.852 5.067 1.00 0.00 H new ATOM 0 HA TYR A 1 13.861 -1.942 4.958 1.00 0.00 H new ATOM 0 HB2 TYR A 1 14.108 -3.890 2.607 1.00 0.00 H new ATOM 0 HB3 TYR A 1 13.733 -2.184 2.466 1.00 0.00 H new ATOM 0 HD1 TYR A 1 16.057 -1.865 4.886 1.00 0.00 H new ATOM 0 HD2 TYR A 1 15.844 -3.270 0.838 1.00 0.00 H new ATOM 0 HE1 TYR A 1 18.452 -1.343 4.572 1.00 0.00 H new ATOM 0 HE2 TYR A 1 18.239 -2.749 0.533 1.00 0.00 H new ATOM 0 HH TYR A 1 20.093 -1.964 1.456 1.00 0.00 H new ATOM 24 N SER A 2 11.477 -2.711 5.337 1.00 0.00 N ATOM 25 CA SER A 2 10.047 -2.996 5.411 1.00 0.00 C ATOM 26 C SER A 2 9.375 -2.159 6.474 1.00 0.00 C ATOM 27 O SER A 2 8.610 -2.653 7.310 1.00 0.00 O ATOM 28 CB SER A 2 9.800 -4.509 5.643 1.00 0.00 C ATOM 29 OG SER A 2 10.370 -4.980 6.871 1.00 0.00 O ATOM 0 H SER A 2 11.815 -2.074 6.058 1.00 0.00 H new ATOM 0 HA SER A 2 9.600 -2.726 4.454 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.727 -4.701 5.648 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.221 -5.074 4.811 1.00 0.00 H new ATOM 0 HG SER A 2 10.186 -5.937 6.971 1.00 0.00 H new ATOM 35 N ASP A 3 9.659 -0.870 6.466 1.00 0.00 N ATOM 36 CA ASP A 3 9.127 0.055 7.464 1.00 0.00 C ATOM 37 C ASP A 3 8.941 1.446 6.905 1.00 0.00 C ATOM 38 O ASP A 3 8.922 2.449 7.626 1.00 0.00 O ATOM 39 CB ASP A 3 10.054 0.068 8.711 1.00 0.00 C ATOM 40 CG ASP A 3 9.495 -0.544 10.002 1.00 0.00 C ATOM 41 OD1 ASP A 3 8.351 -0.356 10.390 1.00 0.00 O ATOM 42 OD2 ASP A 3 10.404 -1.332 10.653 1.00 0.00 O ATOM 0 H ASP A 3 10.263 -0.430 5.772 1.00 0.00 H new ATOM 0 HA ASP A 3 8.138 -0.295 7.760 1.00 0.00 H new ATOM 0 HB2 ASP A 3 10.972 -0.461 8.456 1.00 0.00 H new ATOM 0 HB3 ASP A 3 10.329 1.102 8.918 1.00 0.00 H new ATOM 47 N GLU A 4 8.817 1.530 5.594 1.00 0.00 N ATOM 48 CA GLU A 4 8.749 2.806 4.887 1.00 0.00 C ATOM 49 C GLU A 4 8.060 2.638 3.551 1.00 0.00 C ATOM 50 O GLU A 4 7.103 3.337 3.209 1.00 0.00 O ATOM 51 CB GLU A 4 10.196 3.342 4.703 1.00 0.00 C ATOM 52 CG GLU A 4 11.369 2.327 4.912 1.00 0.00 C ATOM 53 CD GLU A 4 12.704 2.858 5.440 1.00 0.00 C ATOM 54 OE1 GLU A 4 13.122 3.999 4.826 1.00 0.00 O ATOM 55 OE2 GLU A 4 13.335 2.305 6.331 1.00 0.00 O ATOM 0 H GLU A 4 8.760 0.716 4.983 1.00 0.00 H new ATOM 0 HA GLU A 4 8.165 3.522 5.466 1.00 0.00 H new ATOM 0 HB2 GLU A 4 10.279 3.751 3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 4 10.339 4.171 5.396 1.00 0.00 H new ATOM 0 HG2 GLU A 4 11.023 1.556 5.600 1.00 0.00 H new ATOM 0 HG3 GLU A 4 11.560 1.839 3.956 1.00 0.00 H new ATOM 62 N LEU A 5 8.557 1.694 2.769 1.00 0.00 N ATOM 63 CA LEU A 5 8.023 1.434 1.435 1.00 0.00 C ATOM 64 C LEU A 5 6.805 0.543 1.492 1.00 0.00 C ATOM 65 O LEU A 5 5.940 0.570 0.608 1.00 0.00 O ATOM 66 CB LEU A 5 9.120 0.811 0.523 1.00 0.00 C ATOM 67 CG LEU A 5 10.268 1.732 0.029 1.00 0.00 C ATOM 68 CD1 LEU A 5 11.609 0.986 0.101 1.00 0.00 C ATOM 69 CD2 LEU A 5 10.042 2.251 -1.400 1.00 0.00 C ATOM 0 H LEU A 5 9.335 1.089 3.034 1.00 0.00 H new ATOM 0 HA LEU A 5 7.713 2.387 1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.570 -0.022 1.063 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.627 0.393 -0.354 1.00 0.00 H new ATOM 0 HG LEU A 5 10.284 2.599 0.689 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.408 1.640 -0.248 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.806 0.690 1.131 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.566 0.098 -0.530 1.00 0.00 H new ATOM 0 HD21 LEU A 5 10.876 2.889 -1.691 1.00 0.00 H new ATOM 0 HD22 LEU A 5 9.973 1.407 -2.087 1.00 0.00 H new ATOM 0 HD23 LEU A 5 9.116 2.825 -1.436 1.00 0.00 H new ATOM 81 N ARG A 6 6.722 -0.277 2.522 1.00 0.00 N ATOM 82 CA ARG A 6 5.554 -1.124 2.747 1.00 0.00 C ATOM 83 C ARG A 6 4.296 -0.297 2.864 1.00 0.00 C ATOM 84 O ARG A 6 3.215 -0.684 2.408 1.00 0.00 O ATOM 85 CB ARG A 6 5.792 -1.980 4.023 1.00 0.00 C ATOM 86 CG ARG A 6 4.905 -3.248 4.134 1.00 0.00 C ATOM 87 CD ARG A 6 4.758 -3.740 5.580 1.00 0.00 C ATOM 88 NE ARG A 6 3.723 -2.914 6.252 1.00 0.00 N ATOM 89 CZ ARG A 6 2.812 -3.364 7.104 1.00 0.00 C ATOM 90 NH1 ARG A 6 2.701 -4.607 7.470 1.00 0.00 N ATOM 91 NH2 ARG A 6 1.988 -2.510 7.598 1.00 0.00 N ATOM 0 H ARG A 6 7.454 -0.379 3.225 1.00 0.00 H new ATOM 0 HA ARG A 6 5.416 -1.787 1.893 1.00 0.00 H new ATOM 0 HB2 ARG A 6 6.839 -2.283 4.049 1.00 0.00 H new ATOM 0 HB3 ARG A 6 5.619 -1.355 4.899 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.918 -3.033 3.725 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.336 -4.043 3.526 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.473 -4.792 5.596 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.709 -3.659 6.107 1.00 0.00 H new ATOM 0 HE ARG A 6 3.712 -1.916 6.040 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.341 -5.308 7.096 1.00 0.00 H new ATOM 0 HH12 ARG A 6 1.974 -4.881 8.131 1.00 0.00 H new ATOM 0 HH21 ARG A 6 2.050 -1.528 7.331 1.00 0.00 H new ATOM 0 HH22 ARG A 6 1.272 -2.815 8.257 1.00 0.00 H new ATOM 105 N GLN A 7 4.415 0.854 3.499 1.00 0.00 N ATOM 106 CA GLN A 7 3.299 1.786 3.634 1.00 0.00 C ATOM 107 C GLN A 7 2.865 2.313 2.287 1.00 0.00 C ATOM 108 O GLN A 7 1.676 2.498 2.009 1.00 0.00 O ATOM 109 CB GLN A 7 3.727 2.939 4.567 1.00 0.00 C ATOM 110 CG GLN A 7 4.045 2.548 6.048 1.00 0.00 C ATOM 111 CD GLN A 7 3.401 3.346 7.188 1.00 0.00 C ATOM 112 OE1 GLN A 7 3.126 2.816 8.253 1.00 0.00 O ATOM 113 NE2 GLN A 7 3.146 4.620 7.032 1.00 0.00 N ATOM 0 H GLN A 7 5.280 1.173 3.935 1.00 0.00 H new ATOM 0 HA GLN A 7 2.443 1.267 4.065 1.00 0.00 H new ATOM 0 HB2 GLN A 7 4.611 3.414 4.141 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.934 3.687 4.573 1.00 0.00 H new ATOM 0 HG2 GLN A 7 3.763 1.503 6.179 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.126 2.605 6.177 1.00 0.00 H new ATOM 0 HE21 GLN A 7 3.369 5.080 6.149 1.00 0.00 H new ATOM 0 HE22 GLN A 7 2.725 5.153 7.793 1.00 0.00 H new ATOM 122 N ARG A 8 3.831 2.555 1.421 1.00 0.00 N ATOM 123 CA ARG A 8 3.564 3.065 0.079 1.00 0.00 C ATOM 124 C ARG A 8 2.663 2.123 -0.685 1.00 0.00 C ATOM 125 O ARG A 8 1.736 2.527 -1.393 1.00 0.00 O ATOM 126 CB ARG A 8 4.915 3.275 -0.657 1.00 0.00 C ATOM 127 CG ARG A 8 5.006 2.617 -2.059 1.00 0.00 C ATOM 128 CD ARG A 8 4.064 3.270 -3.078 1.00 0.00 C ATOM 129 NE ARG A 8 4.735 4.475 -3.629 1.00 0.00 N ATOM 130 CZ ARG A 8 5.052 4.664 -4.903 1.00 0.00 C ATOM 131 NH1 ARG A 8 4.819 3.807 -5.852 1.00 0.00 N ATOM 132 NH2 ARG A 8 5.629 5.771 -5.213 1.00 0.00 N ATOM 0 H ARG A 8 4.820 2.406 1.621 1.00 0.00 H new ATOM 0 HA ARG A 8 3.043 4.020 0.148 1.00 0.00 H new ATOM 0 HB2 ARG A 8 5.092 4.345 -0.762 1.00 0.00 H new ATOM 0 HB3 ARG A 8 5.717 2.879 -0.034 1.00 0.00 H new ATOM 0 HG2 ARG A 8 6.031 2.684 -2.422 1.00 0.00 H new ATOM 0 HG3 ARG A 8 4.766 1.557 -1.975 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.826 2.569 -3.878 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.122 3.544 -2.603 1.00 0.00 H new ATOM 0 HE ARG A 8 4.972 5.219 -2.973 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.363 2.920 -5.638 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.092 4.022 -6.811 1.00 0.00 H new ATOM 0 HH21 ARG A 8 5.826 6.463 -4.490 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.890 5.956 -6.182 1.00 0.00 H new ATOM 146 N LEU A 9 2.939 0.837 -0.562 1.00 0.00 N ATOM 147 CA LEU A 9 2.169 -0.197 -1.249 1.00 0.00 C ATOM 148 C LEU A 9 0.738 -0.212 -0.768 1.00 0.00 C ATOM 149 O LEU A 9 -0.212 -0.371 -1.540 1.00 0.00 O ATOM 150 CB LEU A 9 2.841 -1.587 -1.057 1.00 0.00 C ATOM 151 CG LEU A 9 2.015 -2.764 -0.475 1.00 0.00 C ATOM 152 CD1 LEU A 9 1.376 -3.641 -1.564 1.00 0.00 C ATOM 153 CD2 LEU A 9 2.910 -3.637 0.424 1.00 0.00 C ATOM 0 H LEU A 9 3.700 0.476 0.014 1.00 0.00 H new ATOM 0 HA LEU A 9 2.156 0.031 -2.315 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.219 -1.903 -2.029 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.706 -1.444 -0.410 1.00 0.00 H new ATOM 0 HG LEU A 9 1.204 -2.324 0.106 1.00 0.00 H new ATOM 0 HD11 LEU A 9 0.811 -4.448 -1.097 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.706 -3.034 -2.173 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.157 -4.064 -2.196 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.324 -4.462 0.830 1.00 0.00 H new ATOM 0 HD22 LEU A 9 3.738 -4.034 -0.163 1.00 0.00 H new ATOM 0 HD23 LEU A 9 3.302 -3.034 1.243 1.00 0.00 H new ATOM 165 N ALA A 10 0.566 -0.061 0.534 1.00 0.00 N ATOM 166 CA ALA A 10 -0.763 0.003 1.134 1.00 0.00 C ATOM 167 C ALA A 10 -1.581 1.119 0.527 1.00 0.00 C ATOM 168 O ALA A 10 -2.804 1.024 0.377 1.00 0.00 O ATOM 169 CB ALA A 10 -0.586 0.157 2.655 1.00 0.00 C ATOM 0 H ALA A 10 1.332 0.020 1.202 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.320 -0.912 0.932 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.565 0.208 3.132 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.036 -0.699 3.046 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.032 1.072 2.866 1.00 0.00 H new ATOM 175 N ALA A 11 -0.918 2.208 0.182 1.00 0.00 N ATOM 176 CA ALA A 11 -1.601 3.400 -0.314 1.00 0.00 C ATOM 177 C ALA A 11 -2.234 3.142 -1.661 1.00 0.00 C ATOM 178 O ALA A 11 -3.367 3.547 -1.939 1.00 0.00 O ATOM 179 CB ALA A 11 -0.575 4.547 -0.349 1.00 0.00 C ATOM 0 H ALA A 11 0.097 2.296 0.235 1.00 0.00 H new ATOM 0 HA ALA A 11 -2.422 3.678 0.346 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -1.055 5.454 -0.716 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.190 4.722 0.656 1.00 0.00 H new ATOM 0 HB3 ALA A 11 0.248 4.279 -1.011 1.00 0.00 H new ATOM 185 N ARG A 12 -1.498 2.471 -2.528 1.00 0.00 N ATOM 186 CA ARG A 12 -2.008 2.086 -3.840 1.00 0.00 C ATOM 187 C ARG A 12 -3.214 1.186 -3.708 1.00 0.00 C ATOM 188 O ARG A 12 -4.177 1.261 -4.478 1.00 0.00 O ATOM 189 CB ARG A 12 -0.868 1.395 -4.639 1.00 0.00 C ATOM 190 CG ARG A 12 -1.229 1.008 -6.098 1.00 0.00 C ATOM 191 CD ARG A 12 -0.006 1.001 -7.024 1.00 0.00 C ATOM 192 NE ARG A 12 0.509 -0.389 -7.108 1.00 0.00 N ATOM 193 CZ ARG A 12 1.274 -0.983 -6.203 1.00 0.00 C ATOM 194 NH1 ARG A 12 1.678 -0.422 -5.102 1.00 0.00 N ATOM 195 NH2 ARG A 12 1.637 -2.195 -6.436 1.00 0.00 N ATOM 0 H ARG A 12 -0.538 2.178 -2.349 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.334 2.975 -4.381 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.004 2.060 -4.659 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.565 0.494 -4.105 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.691 0.021 -6.105 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.969 1.709 -6.484 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.278 1.365 -8.015 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.765 1.669 -6.639 1.00 0.00 H new ATOM 0 HE ARG A 12 0.252 -0.933 -7.932 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.407 0.538 -4.889 1.00 0.00 H new ATOM 0 HH12 ARG A 12 2.266 -0.942 -4.451 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.336 -2.662 -7.291 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.226 -2.689 -5.765 1.00 0.00 H new ATOM 209 N LEU A 13 -3.169 0.302 -2.729 1.00 0.00 N ATOM 210 CA LEU A 13 -4.216 -0.699 -2.533 1.00 0.00 C ATOM 211 C LEU A 13 -5.495 -0.086 -2.015 1.00 0.00 C ATOM 212 O LEU A 13 -6.594 -0.622 -2.215 1.00 0.00 O ATOM 213 CB LEU A 13 -3.717 -1.821 -1.576 1.00 0.00 C ATOM 214 CG LEU A 13 -2.983 -3.038 -2.201 1.00 0.00 C ATOM 215 CD1 LEU A 13 -2.029 -3.730 -1.214 1.00 0.00 C ATOM 216 CD2 LEU A 13 -4.004 -4.054 -2.732 1.00 0.00 C ATOM 0 H LEU A 13 -2.412 0.252 -2.047 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.440 -1.136 -3.506 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.047 -1.365 -0.847 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.579 -2.198 -1.025 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.376 -2.653 -3.021 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.544 -4.573 -1.707 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.272 -3.020 -0.881 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.593 -4.088 -0.353 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.479 -4.904 -3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.634 -4.399 -1.912 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.625 -3.582 -3.493 1.00 0.00 H new ATOM 228 N GLU A 14 -5.386 1.033 -1.324 1.00 0.00 N ATOM 229 CA GLU A 14 -6.542 1.669 -0.697 1.00 0.00 C ATOM 230 C GLU A 14 -7.619 1.969 -1.713 1.00 0.00 C ATOM 231 O GLU A 14 -8.803 1.678 -1.520 1.00 0.00 O ATOM 232 CB GLU A 14 -6.070 2.966 0.019 1.00 0.00 C ATOM 233 CG GLU A 14 -6.172 3.004 1.580 1.00 0.00 C ATOM 234 CD GLU A 14 -7.529 2.716 2.227 1.00 0.00 C ATOM 235 OE1 GLU A 14 -8.305 1.873 1.799 1.00 0.00 O ATOM 236 OE2 GLU A 14 -7.788 3.484 3.321 1.00 0.00 O ATOM 0 H GLU A 14 -4.505 1.527 -1.179 1.00 0.00 H new ATOM 0 HA GLU A 14 -6.978 0.988 0.034 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.030 3.143 -0.255 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -6.650 3.800 -0.377 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.455 2.285 1.977 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.849 3.991 1.910 1.00 0.00 H new ATOM 243 N ALA A 15 -7.218 2.577 -2.814 1.00 0.00 N ATOM 244 CA ALA A 15 -8.157 3.030 -3.836 1.00 0.00 C ATOM 245 C ALA A 15 -8.863 1.859 -4.480 1.00 0.00 C ATOM 246 O ALA A 15 -10.069 1.883 -4.743 1.00 0.00 O ATOM 247 CB ALA A 15 -7.371 3.881 -4.848 1.00 0.00 C ATOM 0 H ALA A 15 -6.240 2.772 -3.029 1.00 0.00 H new ATOM 0 HA ALA A 15 -8.945 3.640 -3.395 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -8.046 4.236 -5.627 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -6.926 4.735 -4.337 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -6.584 3.276 -5.298 1.00 0.00 H new ATOM 253 N LEU A 16 -8.108 0.814 -4.760 1.00 0.00 N ATOM 254 CA LEU A 16 -8.632 -0.371 -5.435 1.00 0.00 C ATOM 255 C LEU A 16 -9.576 -1.159 -4.558 1.00 0.00 C ATOM 256 O LEU A 16 -10.419 -1.929 -5.044 1.00 0.00 O ATOM 257 CB LEU A 16 -7.458 -1.271 -5.928 1.00 0.00 C ATOM 258 CG LEU A 16 -6.761 -0.890 -7.262 1.00 0.00 C ATOM 259 CD1 LEU A 16 -5.492 -1.718 -7.527 1.00 0.00 C ATOM 260 CD2 LEU A 16 -7.737 -1.048 -8.435 1.00 0.00 C ATOM 0 H LEU A 16 -7.116 0.757 -4.529 1.00 0.00 H new ATOM 0 HA LEU A 16 -9.208 -0.030 -6.295 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -6.698 -1.287 -5.147 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -7.836 -2.289 -6.027 1.00 0.00 H new ATOM 0 HG LEU A 16 -6.455 0.152 -7.171 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -5.047 -1.409 -8.473 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -4.777 -1.557 -6.720 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -5.751 -2.776 -7.577 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -7.236 -0.778 -9.364 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -8.073 -2.083 -8.492 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -8.597 -0.395 -8.283 1.00 0.00 H new ATOM 272 N LYS A 17 -9.455 -1.004 -3.254 1.00 0.00 N ATOM 273 CA LYS A 17 -10.223 -1.799 -2.296 1.00 0.00 C ATOM 274 C LYS A 17 -11.550 -1.173 -1.941 1.00 0.00 C ATOM 275 O LYS A 17 -12.166 -1.508 -0.915 1.00 0.00 O ATOM 276 CB LYS A 17 -9.360 -2.005 -1.014 1.00 0.00 C ATOM 277 CG LYS A 17 -9.944 -3.048 -0.031 1.00 0.00 C ATOM 278 CD LYS A 17 -10.893 -4.071 -0.662 1.00 0.00 C ATOM 279 CE LYS A 17 -11.989 -4.433 0.350 1.00 0.00 C ATOM 280 NZ LYS A 17 -12.290 -5.872 0.251 1.00 0.00 N ATOM 0 H LYS A 17 -8.825 -0.327 -2.823 1.00 0.00 H new ATOM 0 HA LYS A 17 -10.454 -2.757 -2.763 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.358 -2.317 -1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.258 -1.050 -0.498 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.119 -3.582 0.441 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.476 -2.521 0.761 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -11.339 -3.661 -1.568 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.342 -4.965 -0.954 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -11.662 -4.187 1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.888 -3.848 0.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.032 -6.119 0.936 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.619 -6.093 -0.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.431 -6.421 0.458 1.00 0.00 H new ATOM 294 N GLU A 18 -12.036 -0.270 -2.769 1.00 0.00 N ATOM 295 CA GLU A 18 -13.282 0.443 -2.503 1.00 0.00 C ATOM 296 C GLU A 18 -14.267 0.265 -3.633 1.00 0.00 C ATOM 297 O GLU A 18 -14.817 1.227 -4.179 1.00 0.00 O ATOM 298 CB GLU A 18 -12.945 1.945 -2.279 1.00 0.00 C ATOM 299 CG GLU A 18 -13.988 2.807 -1.494 1.00 0.00 C ATOM 300 CD GLU A 18 -13.819 4.328 -1.487 1.00 0.00 C ATOM 301 OE1 GLU A 18 -13.105 4.806 -2.543 1.00 0.00 O ATOM 302 OE2 GLU A 18 -14.285 5.045 -0.611 1.00 0.00 O ATOM 0 H GLU A 18 -11.584 -0.006 -3.645 1.00 0.00 H new ATOM 0 HA GLU A 18 -13.756 0.035 -1.610 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -11.994 2.002 -1.749 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -12.794 2.406 -3.255 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -14.975 2.585 -1.900 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -13.986 2.468 -0.458 1.00 0.00 H new ATOM 309 N ASN A 19 -14.496 -0.978 -4.013 1.00 0.00 N ATOM 310 CA ASN A 19 -15.458 -1.301 -5.063 1.00 0.00 C ATOM 311 C ASN A 19 -16.011 -2.695 -4.880 1.00 0.00 C ATOM 312 O ASN A 19 -17.218 -2.938 -4.977 1.00 0.00 O ATOM 313 CB ASN A 19 -14.777 -1.156 -6.455 1.00 0.00 C ATOM 314 CG ASN A 19 -13.583 -2.073 -6.743 1.00 0.00 C ATOM 315 OD1 ASN A 19 -13.703 -3.283 -6.863 1.00 0.00 O ATOM 316 ND2 ASN A 19 -12.397 -1.541 -6.864 1.00 0.00 N ATOM 0 H ASN A 19 -14.028 -1.790 -3.610 1.00 0.00 H new ATOM 0 HA ASN A 19 -16.294 -0.605 -5.001 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -15.532 -1.331 -7.222 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -14.446 -0.123 -6.564 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -11.589 -2.134 -7.056 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -12.278 -0.533 -6.767 1.00 0.00 H new ATOM 323 N GLY A 20 -15.128 -3.634 -4.596 1.00 0.00 N ATOM 324 CA GLY A 20 -15.516 -5.031 -4.417 1.00 0.00 C ATOM 325 C GLY A 20 -14.967 -5.891 -5.530 1.00 0.00 C ATOM 326 O GLY A 20 -13.835 -6.462 -5.444 1.00 0.00 O ATOM 327 OXT GLY A 20 -15.704 -6.010 -6.557 1.00 0.00 O ATOM 0 H GLY A 20 -14.130 -3.458 -4.483 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.149 -5.394 -3.457 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -16.603 -5.110 -4.393 1.00 0.00 H new TER 331 GLY A 20