USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 270 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 ASP N :NH3+ -178:sc= 0.0532 (180deg=-0.00959) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 54:sc= 0.834 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -2.7 K(o=-2.7,f=-3.7!) USER MOD Single : A 14 HIS : no HD1:sc= -0.459 X(o=-0.46,f=-0.22) USER MOD Single : A 15 GLN :FLIP amide:sc= -0.508 F(o=-4.9!,f=-0.51) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -138:sc= 1.23 USER MOD Single : A 27 ASN : amide:sc= -4.07! C(o=-4.1!,f=-7.8!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -28.060 0.769 -0.312 1.00 0.00 N ATOM 2 CA ASP A 1 -28.321 1.534 -1.518 1.00 0.00 C ATOM 3 C ASP A 1 -27.322 2.688 -1.610 1.00 0.00 C ATOM 4 O ASP A 1 -27.293 3.411 -2.606 1.00 0.00 O ATOM 5 CB ASP A 1 -29.730 2.128 -1.499 1.00 0.00 C ATOM 6 CG ASP A 1 -30.845 1.140 -1.152 1.00 0.00 C ATOM 7 OD1 ASP A 1 -30.579 -0.075 -1.264 1.00 0.00 O ATOM 8 OD2 ASP A 1 -31.937 1.622 -0.784 1.00 0.00 O ATOM 0 H1 ASP A 1 -28.716 -0.037 -0.263 1.00 0.00 H new ATOM 0 H2 ASP A 1 -27.081 0.418 -0.328 1.00 0.00 H new ATOM 0 H3 ASP A 1 -28.196 1.377 0.521 1.00 0.00 H new ATOM 0 HA ASP A 1 -28.225 0.863 -2.371 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -29.753 2.946 -0.779 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -29.939 2.559 -2.478 1.00 0.00 H new ATOM 12 N ALA A 2 -26.527 2.827 -0.560 1.00 0.00 N ATOM 13 CA ALA A 2 -25.530 3.882 -0.509 1.00 0.00 C ATOM 14 C ALA A 2 -24.146 3.282 -0.766 1.00 0.00 C ATOM 15 O ALA A 2 -23.981 2.447 -1.653 1.00 0.00 O ATOM 16 CB ALA A 2 -25.612 4.601 0.839 1.00 0.00 C ATOM 0 H ALA A 2 -26.553 2.226 0.263 1.00 0.00 H new ATOM 0 HA ALA A 2 -25.718 4.624 -1.285 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -24.863 5.392 0.875 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -26.605 5.035 0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -25.427 3.889 1.643 1.00 0.00 H new ATOM 22 N GLU A 3 -23.185 3.729 0.030 1.00 0.00 N ATOM 23 CA GLU A 3 -21.821 3.247 -0.099 1.00 0.00 C ATOM 24 C GLU A 3 -21.037 4.124 -1.077 1.00 0.00 C ATOM 25 O GLU A 3 -19.812 4.204 -1.002 1.00 0.00 O ATOM 26 CB GLU A 3 -21.796 1.781 -0.537 1.00 0.00 C ATOM 27 CG GLU A 3 -20.458 1.127 -0.191 1.00 0.00 C ATOM 28 CD GLU A 3 -20.346 0.868 1.313 1.00 0.00 C ATOM 29 OE1 GLU A 3 -19.924 1.808 2.022 1.00 0.00 O ATOM 30 OE2 GLU A 3 -20.687 -0.265 1.721 1.00 0.00 O ATOM 0 H GLU A 3 -23.325 4.420 0.767 1.00 0.00 H new ATOM 0 HA GLU A 3 -21.342 3.309 0.878 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -22.606 1.239 -0.050 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.969 1.716 -1.611 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -20.358 0.187 -0.734 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.640 1.771 -0.515 1.00 0.00 H new ATOM 35 N PHE A 4 -21.776 4.760 -1.975 1.00 0.00 N ATOM 36 CA PHE A 4 -21.167 5.628 -2.968 1.00 0.00 C ATOM 37 C PHE A 4 -21.627 7.077 -2.785 1.00 0.00 C ATOM 38 O PHE A 4 -20.927 8.009 -3.179 1.00 0.00 O ATOM 39 CB PHE A 4 -21.623 5.130 -4.339 1.00 0.00 C ATOM 40 CG PHE A 4 -21.185 3.700 -4.659 1.00 0.00 C ATOM 41 CD1 PHE A 4 -21.756 2.651 -4.007 1.00 0.00 C ATOM 42 CD2 PHE A 4 -20.224 3.476 -5.593 1.00 0.00 C ATOM 43 CE1 PHE A 4 -21.348 1.324 -4.302 1.00 0.00 C ATOM 44 CE2 PHE A 4 -19.817 2.147 -5.891 1.00 0.00 C ATOM 45 CZ PHE A 4 -20.388 1.100 -5.239 1.00 0.00 C ATOM 0 H PHE A 4 -22.792 4.691 -2.035 1.00 0.00 H new ATOM 0 HA PHE A 4 -20.082 5.604 -2.868 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -22.710 5.186 -4.391 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -21.232 5.799 -5.106 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -22.520 2.828 -3.265 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -19.769 4.308 -6.109 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -21.800 0.492 -3.782 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -19.055 1.969 -6.635 1.00 0.00 H new ATOM 0 HZ PHE A 4 -20.079 0.090 -5.465 1.00 0.00 H new ATOM 54 N ARG A 5 -22.801 7.220 -2.188 1.00 0.00 N ATOM 55 CA ARG A 5 -23.362 8.539 -1.949 1.00 0.00 C ATOM 56 C ARG A 5 -22.263 9.517 -1.531 1.00 0.00 C ATOM 57 O ARG A 5 -22.183 10.628 -2.053 1.00 0.00 O ATOM 58 CB ARG A 5 -24.435 8.492 -0.859 1.00 0.00 C ATOM 59 CG ARG A 5 -25.794 8.930 -1.407 1.00 0.00 C ATOM 60 CD ARG A 5 -26.183 10.309 -0.870 1.00 0.00 C ATOM 61 NE ARG A 5 -27.560 10.647 -1.295 1.00 0.00 N ATOM 62 CZ ARG A 5 -28.663 10.071 -0.801 1.00 0.00 C ATOM 63 NH1 ARG A 5 -28.559 9.124 0.142 1.00 0.00 N ATOM 64 NH2 ARG A 5 -29.871 10.442 -1.247 1.00 0.00 N ATOM 0 H ARG A 5 -23.379 6.445 -1.863 1.00 0.00 H new ATOM 0 HA ARG A 5 -23.819 8.878 -2.879 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -24.509 7.480 -0.460 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -24.147 9.141 -0.032 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -25.760 8.956 -2.496 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -26.554 8.200 -1.130 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -26.117 10.317 0.218 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -25.485 11.062 -1.237 1.00 0.00 H new ATOM 0 HE ARG A 5 -27.676 11.365 -2.010 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -27.640 8.843 0.483 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -29.399 8.685 0.519 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -29.951 11.164 -1.963 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -30.711 10.003 -0.870 1.00 0.00 H new ATOM 75 N HIS A 6 -21.440 9.068 -0.594 1.00 0.00 N ATOM 76 CA HIS A 6 -20.348 9.890 -0.101 1.00 0.00 C ATOM 77 C HIS A 6 -19.047 9.085 -0.130 1.00 0.00 C ATOM 78 O HIS A 6 -18.035 9.554 -0.649 1.00 0.00 O ATOM 79 CB HIS A 6 -20.671 10.445 1.288 1.00 0.00 C ATOM 80 CG HIS A 6 -20.184 11.856 1.514 1.00 0.00 C ATOM 81 ND1 HIS A 6 -18.918 12.145 1.994 1.00 0.00 N ATOM 82 CD2 HIS A 6 -20.806 13.054 1.322 1.00 0.00 C ATOM 83 CE1 HIS A 6 -18.794 13.460 2.081 1.00 0.00 C ATOM 84 NE2 HIS A 6 -19.965 14.022 1.666 1.00 0.00 N ATOM 0 H HIS A 6 -21.508 8.146 -0.164 1.00 0.00 H new ATOM 0 HA HIS A 6 -20.215 10.754 -0.752 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -21.750 10.416 1.438 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -20.227 9.793 2.041 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -21.812 13.192 0.953 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -17.919 13.994 2.421 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -20.162 15.022 1.626 1.00 0.00 H new ATOM 92 N ASP A 7 -19.116 7.887 0.433 1.00 0.00 N ATOM 93 CA ASP A 7 -17.956 7.014 0.477 1.00 0.00 C ATOM 94 C ASP A 7 -17.241 7.053 -0.875 1.00 0.00 C ATOM 95 O ASP A 7 -16.032 6.843 -0.947 1.00 0.00 O ATOM 96 CB ASP A 7 -18.368 5.565 0.752 1.00 0.00 C ATOM 97 CG ASP A 7 -17.888 5.000 2.091 1.00 0.00 C ATOM 98 OD1 ASP A 7 -18.469 5.408 3.119 1.00 0.00 O ATOM 99 OD2 ASP A 7 -16.951 4.173 2.054 1.00 0.00 O ATOM 0 H ASP A 7 -19.957 7.501 0.862 1.00 0.00 H new ATOM 0 HA ASP A 7 -17.302 7.362 1.277 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -19.455 5.499 0.716 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -17.983 4.935 -0.050 1.00 0.00 H new ATOM 103 N SER A 8 -18.020 7.326 -1.912 1.00 0.00 N ATOM 104 CA SER A 8 -17.475 7.396 -3.258 1.00 0.00 C ATOM 105 C SER A 8 -16.258 8.322 -3.282 1.00 0.00 C ATOM 106 O SER A 8 -15.376 8.173 -4.126 1.00 0.00 O ATOM 107 CB SER A 8 -18.530 7.880 -4.253 1.00 0.00 C ATOM 108 OG SER A 8 -17.968 8.157 -5.534 1.00 0.00 O ATOM 0 H SER A 8 -19.023 7.501 -1.848 1.00 0.00 H new ATOM 0 HA SER A 8 -17.166 6.394 -3.555 1.00 0.00 H new ATOM 0 HB2 SER A 8 -19.308 7.123 -4.354 1.00 0.00 H new ATOM 0 HB3 SER A 8 -19.009 8.779 -3.865 1.00 0.00 H new ATOM 0 HG SER A 8 -17.481 7.369 -5.855 1.00 0.00 H new ATOM 113 N GLY A 9 -16.247 9.260 -2.345 1.00 0.00 N ATOM 114 CA GLY A 9 -15.154 10.210 -2.249 1.00 0.00 C ATOM 115 C GLY A 9 -13.835 9.498 -1.939 1.00 0.00 C ATOM 116 O GLY A 9 -12.767 10.105 -2.009 1.00 0.00 O ATOM 0 H GLY A 9 -16.979 9.381 -1.645 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -15.063 10.761 -3.185 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -15.369 10.940 -1.469 1.00 0.00 H new ATOM 120 N TYR A 10 -13.952 8.223 -1.604 1.00 0.00 N ATOM 121 CA TYR A 10 -12.783 7.421 -1.284 1.00 0.00 C ATOM 122 C TYR A 10 -12.457 6.448 -2.418 1.00 0.00 C ATOM 123 O TYR A 10 -11.384 6.520 -3.015 1.00 0.00 O ATOM 124 CB TYR A 10 -13.149 6.622 -0.033 1.00 0.00 C ATOM 125 CG TYR A 10 -12.899 5.117 -0.158 1.00 0.00 C ATOM 126 CD1 TYR A 10 -11.639 4.606 0.074 1.00 0.00 C ATOM 127 CD2 TYR A 10 -13.934 4.272 -0.504 1.00 0.00 C ATOM 128 CE1 TYR A 10 -11.404 3.190 -0.046 1.00 0.00 C ATOM 129 CE2 TYR A 10 -13.699 2.857 -0.623 1.00 0.00 C ATOM 130 CZ TYR A 10 -12.445 2.386 -0.389 1.00 0.00 C ATOM 131 OH TYR A 10 -12.223 1.049 -0.501 1.00 0.00 O ATOM 0 H TYR A 10 -14.840 7.724 -1.547 1.00 0.00 H new ATOM 0 HA TYR A 10 -11.911 8.058 -1.134 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -12.576 7.006 0.811 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -14.202 6.787 0.195 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -10.829 5.267 0.345 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -14.920 4.673 -0.685 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.423 2.776 0.133 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -14.500 2.185 -0.892 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.057 0.599 -0.751 1.00 0.00 H new ATOM 140 N GLU A 11 -13.404 5.559 -2.683 1.00 0.00 N ATOM 141 CA GLU A 11 -13.232 4.572 -3.735 1.00 0.00 C ATOM 142 C GLU A 11 -12.630 5.226 -4.981 1.00 0.00 C ATOM 143 O GLU A 11 -11.594 4.788 -5.477 1.00 0.00 O ATOM 144 CB GLU A 11 -14.558 3.884 -4.063 1.00 0.00 C ATOM 145 CG GLU A 11 -15.621 4.905 -4.468 1.00 0.00 C ATOM 146 CD GLU A 11 -15.656 5.088 -5.987 1.00 0.00 C ATOM 147 OE1 GLU A 11 -14.786 4.486 -6.651 1.00 0.00 O ATOM 148 OE2 GLU A 11 -16.551 5.827 -6.449 1.00 0.00 O ATOM 0 H GLU A 11 -14.293 5.502 -2.187 1.00 0.00 H new ATOM 0 HA GLU A 11 -12.542 3.806 -3.380 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -14.410 3.168 -4.872 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -14.903 3.319 -3.197 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -16.599 4.577 -4.115 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -15.413 5.861 -3.988 1.00 0.00 H new ATOM 153 N VAL A 12 -13.309 6.262 -5.452 1.00 0.00 N ATOM 154 CA VAL A 12 -12.854 6.979 -6.632 1.00 0.00 C ATOM 155 C VAL A 12 -11.512 7.649 -6.331 1.00 0.00 C ATOM 156 O VAL A 12 -10.698 7.849 -7.231 1.00 0.00 O ATOM 157 CB VAL A 12 -13.927 7.971 -7.085 1.00 0.00 C ATOM 158 CG1 VAL A 12 -13.767 9.316 -6.376 1.00 0.00 C ATOM 159 CG2 VAL A 12 -13.901 8.147 -8.606 1.00 0.00 C ATOM 0 H VAL A 12 -14.169 6.622 -5.039 1.00 0.00 H new ATOM 0 HA VAL A 12 -12.694 6.289 -7.461 1.00 0.00 H new ATOM 0 HB VAL A 12 -14.899 7.562 -6.809 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -14.543 10.002 -6.717 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -13.857 9.173 -5.299 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -12.787 9.734 -6.606 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -14.673 8.857 -8.903 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -12.925 8.523 -8.912 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -14.087 7.187 -9.087 1.00 0.00 H new ATOM 169 N HIS A 13 -11.322 7.976 -5.061 1.00 0.00 N ATOM 170 CA HIS A 13 -10.092 8.619 -4.629 1.00 0.00 C ATOM 171 C HIS A 13 -8.953 7.596 -4.623 1.00 0.00 C ATOM 172 O HIS A 13 -7.894 7.838 -5.201 1.00 0.00 O ATOM 173 CB HIS A 13 -10.282 9.302 -3.273 1.00 0.00 C ATOM 174 CG HIS A 13 -10.447 10.801 -3.359 1.00 0.00 C ATOM 175 ND1 HIS A 13 -10.698 11.592 -2.251 1.00 0.00 N ATOM 176 CD2 HIS A 13 -10.394 11.644 -4.431 1.00 0.00 C ATOM 177 CE1 HIS A 13 -10.790 12.853 -2.649 1.00 0.00 C ATOM 178 NE2 HIS A 13 -10.602 12.882 -4.000 1.00 0.00 N ATOM 0 H HIS A 13 -11.999 7.808 -4.317 1.00 0.00 H new ATOM 0 HA HIS A 13 -9.823 9.407 -5.333 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -11.159 8.878 -2.783 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -9.423 9.077 -2.641 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.214 11.353 -5.455 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.980 13.707 -2.016 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.619 13.718 -4.584 1.00 0.00 H new ATOM 186 N HIS A 14 -9.210 6.477 -3.964 1.00 0.00 N ATOM 187 CA HIS A 14 -8.220 5.418 -3.875 1.00 0.00 C ATOM 188 C HIS A 14 -7.615 5.163 -5.256 1.00 0.00 C ATOM 189 O HIS A 14 -6.435 4.835 -5.371 1.00 0.00 O ATOM 190 CB HIS A 14 -8.827 4.158 -3.253 1.00 0.00 C ATOM 191 CG HIS A 14 -7.898 3.429 -2.311 1.00 0.00 C ATOM 192 ND1 HIS A 14 -8.026 2.081 -2.027 1.00 0.00 N ATOM 193 CD2 HIS A 14 -6.828 3.875 -1.593 1.00 0.00 C ATOM 194 CE1 HIS A 14 -7.068 1.741 -1.176 1.00 0.00 C ATOM 195 NE2 HIS A 14 -6.329 2.855 -0.907 1.00 0.00 N ATOM 0 H HIS A 14 -10.090 6.280 -3.486 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.411 5.727 -3.213 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.733 4.432 -2.713 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.125 3.478 -4.051 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -6.451 4.887 -1.584 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -6.902 0.755 -0.768 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -5.525 2.897 -0.281 1.00 0.00 H new ATOM 203 N GLN A 15 -8.451 5.325 -6.273 1.00 0.00 N ATOM 204 CA GLN A 15 -8.014 5.116 -7.642 1.00 0.00 C ATOM 205 C GLN A 15 -7.509 6.429 -8.244 1.00 0.00 C ATOM 206 O GLN A 15 -7.029 6.455 -9.376 1.00 0.00 O ATOM 207 CB GLN A 15 -9.137 4.520 -8.492 1.00 0.00 C ATOM 208 CG GLN A 15 -8.658 3.272 -9.237 1.00 0.00 C ATOM 209 CD GLN A 15 -8.339 2.139 -8.260 1.00 0.00 C ATOM 210 OE1 GLN A 15 -8.627 2.420 -6.993 1.00 0.00 O flip ATOM 211 NE2 GLN A 15 -7.862 1.079 -8.633 1.00 0.00 N flip ATOM 0 H GLN A 15 -9.429 5.599 -6.175 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.191 4.401 -7.634 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -9.984 4.265 -7.855 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.489 5.263 -9.208 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -9.426 2.946 -9.939 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.771 3.512 -9.823 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -7.665 0.929 -9.622 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.661 0.344 -7.955 1.00 0.00 H new ATOM 218 N LYS A 16 -7.636 7.491 -7.458 1.00 0.00 N ATOM 219 CA LYS A 16 -7.198 8.804 -7.899 1.00 0.00 C ATOM 220 C LYS A 16 -5.832 9.115 -7.284 1.00 0.00 C ATOM 221 O LYS A 16 -4.928 9.582 -7.976 1.00 0.00 O ATOM 222 CB LYS A 16 -8.266 9.856 -7.590 1.00 0.00 C ATOM 223 CG LYS A 16 -7.970 11.167 -8.319 1.00 0.00 C ATOM 224 CD LYS A 16 -7.190 10.914 -9.610 1.00 0.00 C ATOM 225 CE LYS A 16 -8.079 10.257 -10.667 1.00 0.00 C ATOM 226 NZ LYS A 16 -7.716 10.735 -12.020 1.00 0.00 N ATOM 0 H LYS A 16 -8.036 7.467 -6.520 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.071 8.820 -8.981 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -9.246 9.483 -7.888 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -8.306 10.034 -6.515 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.905 11.678 -8.549 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.398 11.828 -7.668 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.799 11.856 -9.993 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.333 10.274 -9.402 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.973 9.173 -10.617 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.125 10.485 -10.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.329 10.279 -12.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.840 11.766 -12.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.723 10.496 -12.218 1.00 0.00 H new ATOM 236 N LEU A 17 -5.726 8.844 -5.992 1.00 0.00 N ATOM 237 CA LEU A 17 -4.484 9.090 -5.276 1.00 0.00 C ATOM 238 C LEU A 17 -3.503 7.952 -5.564 1.00 0.00 C ATOM 239 O LEU A 17 -2.307 8.079 -5.301 1.00 0.00 O ATOM 240 CB LEU A 17 -4.759 9.304 -3.787 1.00 0.00 C ATOM 241 CG LEU A 17 -4.406 10.686 -3.232 1.00 0.00 C ATOM 242 CD1 LEU A 17 -5.475 11.174 -2.253 1.00 0.00 C ATOM 243 CD2 LEU A 17 -3.010 10.683 -2.603 1.00 0.00 C ATOM 0 H LEU A 17 -6.478 8.457 -5.422 1.00 0.00 H new ATOM 0 HA LEU A 17 -4.017 10.011 -5.625 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.817 9.120 -3.603 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.203 8.555 -3.224 1.00 0.00 H new ATOM 0 HG LEU A 17 -4.384 11.392 -4.062 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.199 12.158 -1.874 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.435 11.238 -2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.554 10.474 -1.421 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -2.783 11.676 -2.216 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.980 9.960 -1.787 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -2.272 10.410 -3.357 1.00 0.00 H new ATOM 254 N VAL A 18 -4.043 6.866 -6.096 1.00 0.00 N ATOM 255 CA VAL A 18 -3.229 5.708 -6.420 1.00 0.00 C ATOM 256 C VAL A 18 -1.947 6.169 -7.118 1.00 0.00 C ATOM 257 O VAL A 18 -0.846 5.859 -6.668 1.00 0.00 O ATOM 258 CB VAL A 18 -4.040 4.715 -7.257 1.00 0.00 C ATOM 259 CG1 VAL A 18 -4.473 3.515 -6.414 1.00 0.00 C ATOM 260 CG2 VAL A 18 -5.249 5.399 -7.898 1.00 0.00 C ATOM 0 H VAL A 18 -5.035 6.764 -6.311 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.934 5.183 -5.511 1.00 0.00 H new ATOM 0 HB VAL A 18 -3.398 4.348 -8.058 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -5.047 2.825 -7.032 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.591 3.006 -6.025 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.090 3.858 -5.583 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.808 4.672 -8.487 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -5.892 5.806 -7.118 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -4.909 6.207 -8.546 1.00 0.00 H new ATOM 270 N PHE A 19 -2.135 6.902 -8.206 1.00 0.00 N ATOM 271 CA PHE A 19 -1.007 7.409 -8.971 1.00 0.00 C ATOM 272 C PHE A 19 -0.102 8.281 -8.098 1.00 0.00 C ATOM 273 O PHE A 19 0.997 8.649 -8.511 1.00 0.00 O ATOM 274 CB PHE A 19 -1.582 8.264 -10.101 1.00 0.00 C ATOM 275 CG PHE A 19 -1.720 7.521 -11.432 1.00 0.00 C ATOM 276 CD1 PHE A 19 -2.515 6.422 -11.519 1.00 0.00 C ATOM 277 CD2 PHE A 19 -1.048 7.963 -12.530 1.00 0.00 C ATOM 278 CE1 PHE A 19 -2.643 5.733 -12.754 1.00 0.00 C ATOM 279 CE2 PHE A 19 -1.176 7.274 -13.765 1.00 0.00 C ATOM 280 CZ PHE A 19 -1.971 6.173 -13.852 1.00 0.00 C ATOM 0 H PHE A 19 -3.051 7.157 -8.576 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.411 6.579 -9.351 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.562 8.635 -9.800 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -0.942 9.134 -10.247 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -3.050 6.073 -10.648 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -0.418 8.837 -12.462 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -3.274 4.859 -12.822 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.642 7.624 -14.636 1.00 0.00 H new ATOM 0 HZ PHE A 19 -2.068 5.649 -14.791 1.00 0.00 H new ATOM 289 N PHE A 20 -0.596 8.587 -6.907 1.00 0.00 N ATOM 290 CA PHE A 20 0.154 9.409 -5.974 1.00 0.00 C ATOM 291 C PHE A 20 0.752 8.557 -4.852 1.00 0.00 C ATOM 292 O PHE A 20 1.917 8.726 -4.493 1.00 0.00 O ATOM 293 CB PHE A 20 -0.831 10.409 -5.367 1.00 0.00 C ATOM 294 CG PHE A 20 -0.195 11.742 -4.963 1.00 0.00 C ATOM 295 CD1 PHE A 20 1.145 11.816 -4.747 1.00 0.00 C ATOM 296 CD2 PHE A 20 -0.970 12.849 -4.821 1.00 0.00 C ATOM 297 CE1 PHE A 20 1.735 13.054 -4.373 1.00 0.00 C ATOM 298 CE2 PHE A 20 -0.380 14.086 -4.446 1.00 0.00 C ATOM 299 CZ PHE A 20 0.959 14.161 -4.230 1.00 0.00 C ATOM 0 H PHE A 20 -1.507 8.280 -6.567 1.00 0.00 H new ATOM 0 HA PHE A 20 0.973 9.908 -6.493 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -1.627 10.601 -6.086 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -1.296 9.959 -4.490 1.00 0.00 H new ATOM 0 HD1 PHE A 20 1.760 10.936 -4.859 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -2.034 12.789 -4.993 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.800 13.115 -4.202 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -0.996 14.966 -4.333 1.00 0.00 H new ATOM 0 HZ PHE A 20 1.408 15.101 -3.944 1.00 0.00 H new ATOM 308 N ALA A 21 -0.071 7.661 -4.329 1.00 0.00 N ATOM 309 CA ALA A 21 0.363 6.782 -3.256 1.00 0.00 C ATOM 310 C ALA A 21 1.165 5.620 -3.846 1.00 0.00 C ATOM 311 O ALA A 21 2.272 5.332 -3.393 1.00 0.00 O ATOM 312 CB ALA A 21 -0.855 6.305 -2.463 1.00 0.00 C ATOM 0 H ALA A 21 -1.037 7.524 -4.628 1.00 0.00 H new ATOM 0 HA ALA A 21 1.015 7.315 -2.564 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.530 5.646 -1.658 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.374 7.165 -2.040 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.531 5.763 -3.125 1.00 0.00 H new ATOM 318 N GLU A 22 0.576 4.985 -4.848 1.00 0.00 N ATOM 319 CA GLU A 22 1.222 3.861 -5.505 1.00 0.00 C ATOM 320 C GLU A 22 2.578 4.286 -6.073 1.00 0.00 C ATOM 321 O GLU A 22 3.444 3.447 -6.315 1.00 0.00 O ATOM 322 CB GLU A 22 0.327 3.278 -6.600 1.00 0.00 C ATOM 323 CG GLU A 22 0.160 1.766 -6.425 1.00 0.00 C ATOM 324 CD GLU A 22 -0.308 1.427 -5.008 1.00 0.00 C ATOM 325 OE1 GLU A 22 -1.320 2.025 -4.587 1.00 0.00 O ATOM 326 OE2 GLU A 22 0.358 0.576 -4.379 1.00 0.00 O ATOM 0 H GLU A 22 -0.342 5.227 -5.221 1.00 0.00 H new ATOM 0 HA GLU A 22 1.389 3.079 -4.764 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.650 3.761 -6.572 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.759 3.489 -7.578 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.562 1.390 -7.150 1.00 0.00 H new ATOM 0 HG3 GLU A 22 1.107 1.266 -6.629 1.00 0.00 H new ATOM 331 N ASP A 23 2.719 5.589 -6.269 1.00 0.00 N ATOM 332 CA ASP A 23 3.953 6.135 -6.804 1.00 0.00 C ATOM 333 C ASP A 23 4.926 6.409 -5.654 1.00 0.00 C ATOM 334 O ASP A 23 6.138 6.453 -5.859 1.00 0.00 O ATOM 335 CB ASP A 23 3.702 7.456 -7.533 1.00 0.00 C ATOM 336 CG ASP A 23 4.608 7.712 -8.741 1.00 0.00 C ATOM 337 OD1 ASP A 23 5.821 7.896 -8.508 1.00 0.00 O ATOM 338 OD2 ASP A 23 4.065 7.718 -9.866 1.00 0.00 O ATOM 0 H ASP A 23 1.998 6.282 -6.067 1.00 0.00 H new ATOM 0 HA ASP A 23 4.366 5.409 -7.505 1.00 0.00 H new ATOM 0 HB2 ASP A 23 2.664 7.479 -7.865 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.828 8.274 -6.824 1.00 0.00 H new ATOM 342 N VAL A 24 4.357 6.587 -4.471 1.00 0.00 N ATOM 343 CA VAL A 24 5.157 6.855 -3.288 1.00 0.00 C ATOM 344 C VAL A 24 5.153 5.621 -2.384 1.00 0.00 C ATOM 345 O VAL A 24 4.099 5.198 -1.911 1.00 0.00 O ATOM 346 CB VAL A 24 4.647 8.116 -2.585 1.00 0.00 C ATOM 347 CG1 VAL A 24 3.462 7.791 -1.673 1.00 0.00 C ATOM 348 CG2 VAL A 24 5.769 8.799 -1.802 1.00 0.00 C ATOM 0 H VAL A 24 3.351 6.551 -4.306 1.00 0.00 H new ATOM 0 HA VAL A 24 6.193 7.051 -3.564 1.00 0.00 H new ATOM 0 HB VAL A 24 4.302 8.811 -3.350 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.118 8.703 -1.185 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.651 7.369 -2.267 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.772 7.070 -0.917 1.00 0.00 H new ATOM 0 HG21 VAL A 24 5.380 9.692 -1.312 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.158 8.113 -1.050 1.00 0.00 H new ATOM 0 HG23 VAL A 24 6.571 9.080 -2.485 1.00 0.00 H new ATOM 358 N GLY A 25 6.343 5.081 -2.169 1.00 0.00 N ATOM 359 CA GLY A 25 6.489 3.904 -1.329 1.00 0.00 C ATOM 360 C GLY A 25 5.859 2.677 -1.990 1.00 0.00 C ATOM 361 O GLY A 25 5.802 1.603 -1.390 1.00 0.00 O ATOM 0 H GLY A 25 7.215 5.436 -2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.546 3.717 -1.140 1.00 0.00 H new ATOM 0 HA3 GLY A 25 6.019 4.082 -0.362 1.00 0.00 H new ATOM 365 N SER A 26 5.401 2.875 -3.218 1.00 0.00 N ATOM 366 CA SER A 26 4.777 1.797 -3.966 1.00 0.00 C ATOM 367 C SER A 26 5.252 1.828 -5.421 1.00 0.00 C ATOM 368 O SER A 26 4.566 1.330 -6.313 1.00 0.00 O ATOM 369 CB SER A 26 3.252 1.895 -3.904 1.00 0.00 C ATOM 370 OG SER A 26 2.689 0.909 -3.042 1.00 0.00 O ATOM 0 H SER A 26 5.450 3.765 -3.713 1.00 0.00 H new ATOM 0 HA SER A 26 5.072 0.850 -3.513 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.966 2.887 -3.555 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.840 1.778 -4.906 1.00 0.00 H new ATOM 0 HG SER A 26 1.883 0.536 -3.455 1.00 0.00 H new ATOM 375 N ASN A 27 6.422 2.417 -5.616 1.00 0.00 N ATOM 376 CA ASN A 27 6.996 2.520 -6.947 1.00 0.00 C ATOM 377 C ASN A 27 7.824 1.267 -7.238 1.00 0.00 C ATOM 378 O ASN A 27 7.316 0.302 -7.807 1.00 0.00 O ATOM 379 CB ASN A 27 7.922 3.733 -7.055 1.00 0.00 C ATOM 380 CG ASN A 27 7.229 4.887 -7.786 1.00 0.00 C ATOM 381 OD1 ASN A 27 6.208 4.723 -8.431 1.00 0.00 O ATOM 382 ND2 ASN A 27 7.844 6.059 -7.649 1.00 0.00 N ATOM 0 H ASN A 27 6.989 2.828 -4.874 1.00 0.00 H new ATOM 0 HA ASN A 27 6.178 2.626 -7.660 1.00 0.00 H new ATOM 0 HB2 ASN A 27 8.222 4.057 -6.058 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.832 3.455 -7.587 1.00 0.00 H new ATOM 0 HD21 ASN A 27 7.462 6.891 -8.099 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.697 6.126 -7.094 1.00 0.00 H new ATOM 388 N LYS A 28 9.085 1.322 -6.834 1.00 0.00 N ATOM 389 CA LYS A 28 9.987 0.203 -7.046 1.00 0.00 C ATOM 390 C LYS A 28 10.859 0.015 -5.802 1.00 0.00 C ATOM 391 O LYS A 28 10.882 -1.064 -5.214 1.00 0.00 O ATOM 392 CB LYS A 28 10.789 0.397 -8.334 1.00 0.00 C ATOM 393 CG LYS A 28 9.869 0.412 -9.556 1.00 0.00 C ATOM 394 CD LYS A 28 10.458 -0.418 -10.699 1.00 0.00 C ATOM 395 CE LYS A 28 10.125 0.203 -12.056 1.00 0.00 C ATOM 396 NZ LYS A 28 10.312 -0.788 -13.139 1.00 0.00 N ATOM 0 H LYS A 28 9.503 2.124 -6.361 1.00 0.00 H new ATOM 0 HA LYS A 28 9.423 -0.720 -7.185 1.00 0.00 H new ATOM 0 HB2 LYS A 28 11.346 1.333 -8.282 1.00 0.00 H new ATOM 0 HB3 LYS A 28 11.521 -0.405 -8.435 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.890 0.018 -9.283 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.718 1.439 -9.889 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.540 -0.488 -10.583 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.066 -1.434 -10.654 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.095 0.561 -12.056 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.763 1.069 -12.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.082 -0.350 -14.054 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.301 -1.110 -13.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.685 -1.602 -12.977 1.00 0.00 H new ATOM 406 N GLY A 29 11.554 1.084 -5.439 1.00 0.00 N ATOM 407 CA GLY A 29 12.424 1.050 -4.276 1.00 0.00 C ATOM 408 C GLY A 29 11.707 0.435 -3.072 1.00 0.00 C ATOM 409 O GLY A 29 12.107 -0.618 -2.577 1.00 0.00 O ATOM 0 H GLY A 29 11.532 1.978 -5.930 1.00 0.00 H new ATOM 0 HA2 GLY A 29 13.320 0.472 -4.504 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.750 2.061 -4.032 1.00 0.00 H new ATOM 413 N ALA A 30 10.661 1.120 -2.634 1.00 0.00 N ATOM 414 CA ALA A 30 9.884 0.655 -1.498 1.00 0.00 C ATOM 415 C ALA A 30 9.366 -0.756 -1.783 1.00 0.00 C ATOM 416 O ALA A 30 8.884 -1.437 -0.879 1.00 0.00 O ATOM 417 CB ALA A 30 8.752 1.646 -1.214 1.00 0.00 C ATOM 0 H ALA A 30 10.333 1.994 -3.046 1.00 0.00 H new ATOM 0 HA ALA A 30 10.505 0.604 -0.603 1.00 0.00 H new ATOM 0 HB1 ALA A 30 8.169 1.298 -0.362 1.00 0.00 H new ATOM 0 HB2 ALA A 30 9.174 2.626 -0.989 1.00 0.00 H new ATOM 0 HB3 ALA A 30 8.106 1.721 -2.089 1.00 0.00 H new ATOM 423 N ILE A 31 9.486 -1.153 -3.040 1.00 0.00 N ATOM 424 CA ILE A 31 9.036 -2.471 -3.455 1.00 0.00 C ATOM 425 C ILE A 31 10.189 -3.466 -3.316 1.00 0.00 C ATOM 426 O ILE A 31 9.965 -4.669 -3.187 1.00 0.00 O ATOM 427 CB ILE A 31 8.437 -2.415 -4.862 1.00 0.00 C ATOM 428 CG1 ILE A 31 7.805 -1.049 -5.135 1.00 0.00 C ATOM 429 CG2 ILE A 31 7.447 -3.560 -5.083 1.00 0.00 C ATOM 430 CD1 ILE A 31 6.802 -0.680 -4.039 1.00 0.00 C ATOM 0 H ILE A 31 9.889 -0.585 -3.786 1.00 0.00 H new ATOM 0 HA ILE A 31 8.233 -2.821 -2.806 1.00 0.00 H new ATOM 0 HB ILE A 31 9.245 -2.545 -5.582 1.00 0.00 H new ATOM 0 HG12 ILE A 31 8.584 -0.289 -5.191 1.00 0.00 H new ATOM 0 HG13 ILE A 31 7.303 -1.063 -6.102 1.00 0.00 H new ATOM 0 HG21 ILE A 31 7.036 -3.496 -6.091 1.00 0.00 H new ATOM 0 HG22 ILE A 31 7.960 -4.514 -4.960 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.638 -3.487 -4.356 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.367 0.295 -4.257 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.011 -1.430 -4.002 1.00 0.00 H new ATOM 0 HD13 ILE A 31 7.312 -0.643 -3.076 1.00 0.00 H new ATOM 441 N ILE A 32 11.400 -2.928 -3.347 1.00 0.00 N ATOM 442 CA ILE A 32 12.589 -3.754 -3.227 1.00 0.00 C ATOM 443 C ILE A 32 12.768 -4.172 -1.766 1.00 0.00 C ATOM 444 O ILE A 32 12.995 -5.346 -1.476 1.00 0.00 O ATOM 445 CB ILE A 32 13.804 -3.032 -3.813 1.00 0.00 C ATOM 446 CG1 ILE A 32 14.372 -3.797 -5.011 1.00 0.00 C ATOM 447 CG2 ILE A 32 14.865 -2.781 -2.739 1.00 0.00 C ATOM 448 CD1 ILE A 32 15.171 -2.868 -5.927 1.00 0.00 C ATOM 0 H ILE A 32 11.583 -1.930 -3.454 1.00 0.00 H new ATOM 0 HA ILE A 32 12.479 -4.668 -3.810 1.00 0.00 H new ATOM 0 HB ILE A 32 13.478 -2.058 -4.177 1.00 0.00 H new ATOM 0 HG12 ILE A 32 15.013 -4.606 -4.660 1.00 0.00 H new ATOM 0 HG13 ILE A 32 13.558 -4.256 -5.573 1.00 0.00 H new ATOM 0 HG21 ILE A 32 15.717 -2.267 -3.183 1.00 0.00 H new ATOM 0 HG22 ILE A 32 14.442 -2.164 -1.946 1.00 0.00 H new ATOM 0 HG23 ILE A 32 15.193 -3.733 -2.322 1.00 0.00 H new ATOM 0 HD11 ILE A 32 15.563 -3.437 -6.770 1.00 0.00 H new ATOM 0 HD12 ILE A 32 14.522 -2.074 -6.296 1.00 0.00 H new ATOM 0 HD13 ILE A 32 15.998 -2.430 -5.369 1.00 0.00 H new ATOM 459 N GLY A 33 12.660 -3.188 -0.885 1.00 0.00 N ATOM 460 CA GLY A 33 12.809 -3.439 0.538 1.00 0.00 C ATOM 461 C GLY A 33 11.812 -4.499 1.013 1.00 0.00 C ATOM 462 O GLY A 33 12.000 -5.104 2.069 1.00 0.00 O ATOM 0 H GLY A 33 12.471 -2.216 -1.129 1.00 0.00 H new ATOM 0 HA2 GLY A 33 13.826 -3.770 0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 33 12.654 -2.514 1.093 1.00 0.00 H new ATOM 466 N LEU A 34 10.775 -4.694 0.212 1.00 0.00 N ATOM 467 CA LEU A 34 9.750 -5.670 0.538 1.00 0.00 C ATOM 468 C LEU A 34 10.300 -7.079 0.302 1.00 0.00 C ATOM 469 O LEU A 34 9.818 -8.045 0.892 1.00 0.00 O ATOM 470 CB LEU A 34 8.464 -5.376 -0.236 1.00 0.00 C ATOM 471 CG LEU A 34 7.457 -6.524 -0.327 1.00 0.00 C ATOM 472 CD1 LEU A 34 7.146 -7.091 1.058 1.00 0.00 C ATOM 473 CD2 LEU A 34 6.191 -6.086 -1.066 1.00 0.00 C ATOM 0 H LEU A 34 10.623 -4.192 -0.663 1.00 0.00 H new ATOM 0 HA LEU A 34 9.483 -5.603 1.593 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.971 -4.523 0.229 1.00 0.00 H new ATOM 0 HB3 LEU A 34 8.734 -5.075 -1.248 1.00 0.00 H new ATOM 0 HG LEU A 34 7.907 -7.328 -0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 34 6.428 -7.906 0.965 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.063 -7.466 1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.725 -6.306 1.686 1.00 0.00 H new ATOM 0 HD21 LEU A 34 5.492 -6.921 -1.117 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.727 -5.256 -0.533 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.451 -5.769 -2.076 1.00 0.00 H new ATOM 484 N MET A 35 11.303 -7.151 -0.562 1.00 0.00 N ATOM 485 CA MET A 35 11.923 -8.425 -0.883 1.00 0.00 C ATOM 486 C MET A 35 13.347 -8.497 -0.327 1.00 0.00 C ATOM 487 O MET A 35 13.961 -9.563 -0.318 1.00 0.00 O ATOM 488 CB MET A 35 11.958 -8.608 -2.401 1.00 0.00 C ATOM 489 CG MET A 35 10.989 -9.707 -2.843 1.00 0.00 C ATOM 490 SD MET A 35 10.439 -9.399 -4.513 1.00 0.00 S ATOM 491 CE MET A 35 10.813 -10.978 -5.257 1.00 0.00 C ATOM 0 H MET A 35 11.701 -6.348 -1.049 1.00 0.00 H new ATOM 0 HA MET A 35 11.334 -9.220 -0.426 1.00 0.00 H new ATOM 0 HB2 MET A 35 11.697 -7.670 -2.890 1.00 0.00 H new ATOM 0 HB3 MET A 35 12.970 -8.862 -2.717 1.00 0.00 H new ATOM 0 HG2 MET A 35 11.478 -10.679 -2.786 1.00 0.00 H new ATOM 0 HG3 MET A 35 10.133 -9.741 -2.170 1.00 0.00 H new ATOM 0 HE1 MET A 35 10.530 -10.960 -6.309 1.00 0.00 H new ATOM 0 HE2 MET A 35 11.881 -11.176 -5.172 1.00 0.00 H new ATOM 0 HE3 MET A 35 10.256 -11.763 -4.745 1.00 0.00 H new ATOM 499 N VAL A 36 13.831 -7.348 0.124 1.00 0.00 N ATOM 500 CA VAL A 36 15.171 -7.267 0.680 1.00 0.00 C ATOM 501 C VAL A 36 15.349 -8.363 1.732 1.00 0.00 C ATOM 502 O VAL A 36 16.474 -8.740 2.057 1.00 0.00 O ATOM 503 CB VAL A 36 15.424 -5.863 1.231 1.00 0.00 C ATOM 504 CG1 VAL A 36 16.512 -5.885 2.307 1.00 0.00 C ATOM 505 CG2 VAL A 36 15.784 -4.888 0.107 1.00 0.00 C ATOM 0 H VAL A 36 13.319 -6.466 0.115 1.00 0.00 H new ATOM 0 HA VAL A 36 15.918 -7.437 -0.096 1.00 0.00 H new ATOM 0 HB VAL A 36 14.501 -5.514 1.694 1.00 0.00 H new ATOM 0 HG11 VAL A 36 16.673 -4.874 2.682 1.00 0.00 H new ATOM 0 HG12 VAL A 36 16.200 -6.531 3.127 1.00 0.00 H new ATOM 0 HG13 VAL A 36 17.440 -6.265 1.879 1.00 0.00 H new ATOM 0 HG21 VAL A 36 15.959 -3.897 0.527 1.00 0.00 H new ATOM 0 HG22 VAL A 36 16.686 -5.232 -0.398 1.00 0.00 H new ATOM 0 HG23 VAL A 36 14.964 -4.839 -0.609 1.00 0.00 H new ATOM 515 N GLY A 37 14.222 -8.845 2.235 1.00 0.00 N ATOM 516 CA GLY A 37 14.239 -9.889 3.244 1.00 0.00 C ATOM 517 C GLY A 37 12.820 -10.242 3.695 1.00 0.00 C ATOM 518 O GLY A 37 12.610 -10.655 4.835 1.00 0.00 O ATOM 0 H GLY A 37 13.291 -8.531 1.962 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.729 -10.777 2.845 1.00 0.00 H new ATOM 0 HA3 GLY A 37 14.826 -9.560 4.102 1.00 0.00 H new ATOM 522 N GLY A 38 11.882 -10.065 2.776 1.00 0.00 N ATOM 523 CA GLY A 38 10.487 -10.359 3.063 1.00 0.00 C ATOM 524 C GLY A 38 9.932 -11.395 2.084 1.00 0.00 C ATOM 525 O GLY A 38 8.860 -11.954 2.308 1.00 0.00 O ATOM 0 H GLY A 38 12.060 -9.722 1.832 1.00 0.00 H new ATOM 0 HA2 GLY A 38 10.393 -10.731 4.083 1.00 0.00 H new ATOM 0 HA3 GLY A 38 9.899 -9.444 3.001 1.00 0.00 H new ATOM 529 N VAL A 39 10.686 -11.618 1.017 1.00 0.00 N ATOM 530 CA VAL A 39 10.282 -12.576 0.002 1.00 0.00 C ATOM 531 C VAL A 39 9.060 -12.035 -0.746 1.00 0.00 C ATOM 532 O VAL A 39 8.566 -12.671 -1.675 1.00 0.00 O ATOM 533 CB VAL A 39 10.035 -13.943 0.643 1.00 0.00 C ATOM 534 CG1 VAL A 39 9.130 -14.806 -0.239 1.00 0.00 C ATOM 535 CG2 VAL A 39 11.356 -14.657 0.938 1.00 0.00 C ATOM 0 H VAL A 39 11.574 -11.152 0.834 1.00 0.00 H new ATOM 0 HA VAL A 39 11.076 -12.715 -0.731 1.00 0.00 H new ATOM 0 HB VAL A 39 9.523 -13.781 1.592 1.00 0.00 H new ATOM 0 HG11 VAL A 39 8.970 -15.772 0.239 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.171 -14.306 -0.376 1.00 0.00 H new ATOM 0 HG13 VAL A 39 9.603 -14.955 -1.210 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.152 -15.626 1.393 1.00 0.00 H new ATOM 0 HG22 VAL A 39 11.907 -14.801 0.009 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.951 -14.053 1.623 1.00 0.00 H new ATOM 545 N VAL A 40 8.609 -10.868 -0.312 1.00 0.00 N ATOM 546 CA VAL A 40 7.455 -10.236 -0.927 1.00 0.00 C ATOM 547 C VAL A 40 6.187 -10.989 -0.519 1.00 0.00 C ATOM 548 O VAL A 40 6.079 -12.194 -0.740 1.00 0.00 O ATOM 549 CB VAL A 40 7.646 -10.164 -2.444 1.00 0.00 C ATOM 550 CG1 VAL A 40 6.462 -10.799 -3.175 1.00 0.00 C ATOM 551 CG2 VAL A 40 7.862 -8.720 -2.902 1.00 0.00 C ATOM 0 H VAL A 40 9.022 -10.343 0.459 1.00 0.00 H new ATOM 0 HA VAL A 40 7.349 -9.209 -0.576 1.00 0.00 H new ATOM 0 HB VAL A 40 8.541 -10.733 -2.697 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.622 -10.735 -4.251 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.373 -11.845 -2.883 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.546 -10.270 -2.912 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.995 -8.697 -3.984 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.994 -8.119 -2.630 1.00 0.00 H new ATOM 0 HG23 VAL A 40 8.751 -8.314 -2.419 1.00 0.00 H new ATOM 561 N ILE A 41 5.262 -10.247 0.071 1.00 0.00 N ATOM 562 CA ILE A 41 4.006 -10.830 0.513 1.00 0.00 C ATOM 563 C ILE A 41 2.999 -10.796 -0.640 1.00 0.00 C ATOM 564 O ILE A 41 3.062 -9.916 -1.498 1.00 0.00 O ATOM 565 CB ILE A 41 3.511 -10.136 1.782 1.00 0.00 C ATOM 566 CG1 ILE A 41 2.021 -10.406 2.010 1.00 0.00 C ATOM 567 CG2 ILE A 41 3.823 -8.638 1.747 1.00 0.00 C ATOM 568 CD1 ILE A 41 1.161 -9.342 1.325 1.00 0.00 C ATOM 0 H ILE A 41 5.357 -9.248 0.253 1.00 0.00 H new ATOM 0 HA ILE A 41 4.146 -11.877 0.784 1.00 0.00 H new ATOM 0 HB ILE A 41 4.049 -10.557 2.632 1.00 0.00 H new ATOM 0 HG12 ILE A 41 1.763 -11.392 1.623 1.00 0.00 H new ATOM 0 HG13 ILE A 41 1.809 -10.417 3.079 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.460 -8.169 2.662 1.00 0.00 H new ATOM 0 HG22 ILE A 41 4.900 -8.492 1.668 1.00 0.00 H new ATOM 0 HG23 ILE A 41 3.331 -8.184 0.887 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.107 -9.557 1.502 1.00 0.00 H new ATOM 0 HD12 ILE A 41 1.405 -8.360 1.731 1.00 0.00 H new ATOM 0 HD13 ILE A 41 1.358 -9.350 0.253 1.00 0.00 H new ATOM 579 N ALA A 42 2.095 -11.764 -0.623 1.00 0.00 N ATOM 580 CA ALA A 42 1.078 -11.855 -1.656 1.00 0.00 C ATOM 581 C ALA A 42 1.712 -11.570 -3.018 1.00 0.00 C ATOM 582 O ALA A 42 1.014 -11.232 -3.973 1.00 0.00 O ATOM 583 CB ALA A 42 -0.067 -10.890 -1.332 1.00 0.00 C ATOM 0 H ALA A 42 2.046 -12.492 0.090 1.00 0.00 H new ATOM 0 HA ALA A 42 0.658 -12.860 -1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -0.830 -10.958 -2.107 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -0.503 -11.154 -0.369 1.00 0.00 H new ATOM 0 HB3 ALA A 42 0.317 -9.871 -1.290 1.00 0.00 H new TER 589 ALA A 42