USER MOD reduce.3.24.130724 H: found=0, std=0, add=177, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 178 hydrogens (2 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.143) USER MOD Single : A 11 LYS NZ :NH3+ -162:sc= -0.0278 (180deg=-0.261) USER MOD Single : A 16 HIS : no HD1:sc= -3.16! C(o=-3.2!,f=-5.4!) USER MOD Single : A 19 SER OG : rot -103:sc= 1.22 USER MOD Single : A 20 LYS NZ :NH3+ 135:sc= -2.62 (180deg=-4.06!) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= -4.48! C(o=-6.8!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.160 -15.972 4.218 1.00 0.00 N ATOM 2 CA GLY A 1 -2.555 -15.966 4.742 1.00 0.00 C ATOM 3 C GLY A 1 -3.200 -14.614 4.455 1.00 0.00 C ATOM 4 O GLY A 1 -3.119 -14.101 3.339 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.720 -16.894 4.413 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.174 -15.806 3.191 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.611 -15.221 4.683 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.134 -16.763 4.275 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.553 -16.160 5.815 1.00 0.00 H new ATOM 10 N VAL A 2 -3.840 -14.043 5.469 1.00 0.00 N ATOM 11 CA VAL A 2 -4.495 -12.754 5.320 1.00 0.00 C ATOM 12 C VAL A 2 -3.461 -11.640 5.177 1.00 0.00 C ATOM 13 O VAL A 2 -3.694 -10.648 4.487 1.00 0.00 O ATOM 14 CB VAL A 2 -5.379 -12.486 6.541 1.00 0.00 C ATOM 15 CG1 VAL A 2 -6.728 -13.186 6.366 1.00 0.00 C ATOM 16 CG2 VAL A 2 -4.687 -13.026 7.796 1.00 0.00 C ATOM 0 H VAL A 2 -3.918 -14.453 6.400 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.110 -12.774 4.420 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.540 -11.413 6.642 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.354 -12.993 7.237 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.222 -12.805 5.472 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -6.570 -14.260 6.264 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -5.314 -12.837 8.667 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -4.527 -14.099 7.690 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -3.726 -12.527 7.925 1.00 0.00 H new ATOM 26 N VAL A 3 -2.319 -11.812 5.834 1.00 0.00 N ATOM 27 CA VAL A 3 -1.257 -10.816 5.774 1.00 0.00 C ATOM 28 C VAL A 3 -0.873 -10.528 4.326 1.00 0.00 C ATOM 29 O VAL A 3 -0.719 -9.372 3.933 1.00 0.00 O ATOM 30 CB VAL A 3 -0.029 -11.313 6.539 1.00 0.00 C ATOM 31 CG1 VAL A 3 1.065 -10.246 6.499 1.00 0.00 C ATOM 32 CG2 VAL A 3 -0.415 -11.592 7.994 1.00 0.00 C ATOM 0 H VAL A 3 -2.106 -12.626 6.410 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.622 -9.897 6.232 1.00 0.00 H new ATOM 0 HB VAL A 3 0.340 -12.229 6.077 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.940 -10.601 7.044 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.340 -10.045 5.463 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.697 -9.330 6.961 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.459 -11.946 8.541 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.784 -10.676 8.455 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.195 -12.353 8.024 1.00 0.00 H new ATOM 42 N ASP A 4 -0.720 -11.587 3.538 1.00 0.00 N ATOM 43 CA ASP A 4 -0.355 -11.436 2.135 1.00 0.00 C ATOM 44 C ASP A 4 -1.492 -10.787 1.352 1.00 0.00 C ATOM 45 O ASP A 4 -1.290 -9.793 0.655 1.00 0.00 O ATOM 46 CB ASP A 4 -0.031 -12.803 1.528 1.00 0.00 C ATOM 47 CG ASP A 4 0.577 -12.626 0.142 1.00 0.00 C ATOM 48 OD1 ASP A 4 1.235 -13.546 -0.317 1.00 0.00 O ATOM 49 OD2 ASP A 4 0.378 -11.574 -0.442 1.00 0.00 O ATOM 0 H ASP A 4 -0.842 -12.552 3.844 1.00 0.00 H new ATOM 0 HA ASP A 4 0.525 -10.795 2.076 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.664 -13.341 2.173 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.937 -13.405 1.463 1.00 0.00 H new ATOM 54 N ILE A 5 -2.686 -11.357 1.472 1.00 0.00 N ATOM 55 CA ILE A 5 -3.849 -10.826 0.771 1.00 0.00 C ATOM 56 C ILE A 5 -4.070 -9.359 1.131 1.00 0.00 C ATOM 57 O ILE A 5 -4.488 -8.561 0.293 1.00 0.00 O ATOM 58 CB ILE A 5 -5.094 -11.635 1.136 1.00 0.00 C ATOM 59 CG1 ILE A 5 -4.861 -13.109 0.799 1.00 0.00 C ATOM 60 CG2 ILE A 5 -6.294 -11.116 0.342 1.00 0.00 C ATOM 61 CD1 ILE A 5 -5.958 -13.960 1.443 1.00 0.00 C ATOM 0 H ILE A 5 -2.873 -12.181 2.044 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.668 -10.902 -0.301 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.293 -11.531 2.203 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -4.864 -13.251 -0.282 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.882 -13.425 1.160 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.181 -11.694 0.603 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -6.462 -10.066 0.581 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.096 -11.218 -0.725 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -5.792 -15.010 1.203 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.934 -13.827 2.525 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -6.931 -13.650 1.061 1.00 0.00 H new ATOM 73 N LEU A 6 -3.785 -9.014 2.383 1.00 0.00 N ATOM 74 CA LEU A 6 -3.958 -7.641 2.843 1.00 0.00 C ATOM 75 C LEU A 6 -2.892 -6.734 2.234 1.00 0.00 C ATOM 76 O LEU A 6 -3.153 -5.569 1.936 1.00 0.00 O ATOM 77 CB LEU A 6 -3.868 -7.587 4.373 1.00 0.00 C ATOM 78 CG LEU A 6 -4.144 -6.154 4.866 1.00 0.00 C ATOM 79 CD1 LEU A 6 -5.022 -6.200 6.120 1.00 0.00 C ATOM 80 CD2 LEU A 6 -2.821 -5.458 5.207 1.00 0.00 C ATOM 0 H LEU A 6 -3.436 -9.660 3.091 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.940 -7.291 2.525 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.588 -8.277 4.813 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -2.879 -7.909 4.699 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.656 -5.601 4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.215 -5.185 6.466 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.967 -6.689 5.885 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -4.509 -6.759 6.903 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -3.022 -4.445 5.555 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -2.308 -6.016 5.990 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -2.191 -5.418 4.318 1.00 0.00 H new ATOM 92 N LYS A 7 -1.692 -7.276 2.053 1.00 0.00 N ATOM 93 CA LYS A 7 -0.598 -6.512 1.481 1.00 0.00 C ATOM 94 C LYS A 7 -1.011 -5.900 0.145 1.00 0.00 C ATOM 95 O LYS A 7 -0.741 -4.729 -0.122 1.00 0.00 O ATOM 96 CB LYS A 7 0.604 -7.439 1.283 1.00 0.00 C ATOM 97 CG LYS A 7 1.904 -6.646 1.440 1.00 0.00 C ATOM 98 CD LYS A 7 2.083 -6.256 2.915 1.00 0.00 C ATOM 99 CE LYS A 7 3.489 -6.640 3.390 1.00 0.00 C ATOM 100 NZ LYS A 7 4.503 -5.871 2.614 1.00 0.00 N ATOM 0 H LYS A 7 -1.456 -8.239 2.294 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.333 -5.701 2.159 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.572 -8.250 2.010 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.563 -7.896 0.294 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.751 -7.244 1.104 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.877 -5.753 0.816 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.928 -5.184 3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.333 -6.758 3.526 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.595 -6.431 4.454 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.649 -7.710 3.258 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.412 -5.889 3.118 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.620 -6.301 1.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.185 -4.886 2.508 1.00 0.00 H new ATOM 114 N GLY A 8 -1.667 -6.701 -0.688 1.00 0.00 N ATOM 115 CA GLY A 8 -2.114 -6.227 -1.993 1.00 0.00 C ATOM 116 C GLY A 8 -3.057 -5.042 -1.846 1.00 0.00 C ATOM 117 O GLY A 8 -3.181 -4.215 -2.749 1.00 0.00 O ATOM 0 H GLY A 8 -1.900 -7.673 -0.485 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -1.252 -5.939 -2.594 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.618 -7.034 -2.525 1.00 0.00 H new ATOM 121 N ALA A 9 -3.716 -4.970 -0.700 1.00 0.00 N ATOM 122 CA ALA A 9 -4.651 -3.883 -0.431 1.00 0.00 C ATOM 123 C ALA A 9 -3.899 -2.606 -0.070 1.00 0.00 C ATOM 124 O ALA A 9 -4.182 -1.535 -0.608 1.00 0.00 O ATOM 125 CB ALA A 9 -5.585 -4.271 0.717 1.00 0.00 C ATOM 0 H ALA A 9 -3.623 -5.647 0.057 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.238 -3.702 -1.331 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.280 -3.455 0.912 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.144 -5.166 0.445 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.997 -4.469 1.613 1.00 0.00 H new ATOM 131 N ALA A 10 -2.942 -2.727 0.845 1.00 0.00 N ATOM 132 CA ALA A 10 -2.158 -1.575 1.270 1.00 0.00 C ATOM 133 C ALA A 10 -1.264 -1.086 0.134 1.00 0.00 C ATOM 134 O ALA A 10 -1.083 0.117 -0.052 1.00 0.00 O ATOM 135 CB ALA A 10 -1.295 -1.947 2.478 1.00 0.00 C ATOM 0 H ALA A 10 -2.693 -3.604 1.303 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.844 -0.775 1.547 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.712 -1.080 2.789 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.937 -2.267 3.299 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -0.621 -2.759 2.207 1.00 0.00 H new ATOM 141 N LYS A 11 -0.706 -2.027 -0.620 1.00 0.00 N ATOM 142 CA LYS A 11 0.167 -1.681 -1.735 1.00 0.00 C ATOM 143 C LYS A 11 -0.573 -0.820 -2.753 1.00 0.00 C ATOM 144 O LYS A 11 0.010 0.077 -3.362 1.00 0.00 O ATOM 145 CB LYS A 11 0.676 -2.948 -2.412 1.00 0.00 C ATOM 146 CG LYS A 11 1.732 -2.589 -3.473 1.00 0.00 C ATOM 147 CD LYS A 11 1.339 -3.194 -4.825 1.00 0.00 C ATOM 148 CE LYS A 11 2.309 -2.706 -5.903 1.00 0.00 C ATOM 149 NZ LYS A 11 2.040 -1.270 -6.200 1.00 0.00 N ATOM 0 H LYS A 11 -0.841 -3.028 -0.481 1.00 0.00 H new ATOM 0 HA LYS A 11 1.012 -1.113 -1.344 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.108 -3.619 -1.669 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.154 -3.480 -2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.819 -1.506 -3.561 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.709 -2.963 -3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.359 -4.282 -4.768 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.319 -2.907 -5.081 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.338 -2.832 -5.566 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.195 -3.303 -6.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.466 -1.019 -7.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.013 -1.110 -6.241 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.453 -0.677 -5.452 1.00 0.00 H new ATOM 163 N ASP A 12 -1.860 -1.101 -2.934 1.00 0.00 N ATOM 164 CA ASP A 12 -2.670 -0.348 -3.882 1.00 0.00 C ATOM 165 C ASP A 12 -2.942 1.059 -3.354 1.00 0.00 C ATOM 166 O ASP A 12 -2.873 2.036 -4.100 1.00 0.00 O ATOM 167 CB ASP A 12 -3.995 -1.084 -4.120 1.00 0.00 C ATOM 168 CG ASP A 12 -3.913 -1.925 -5.392 1.00 0.00 C ATOM 169 OD1 ASP A 12 -4.155 -1.380 -6.455 1.00 0.00 O ATOM 170 OD2 ASP A 12 -3.607 -3.101 -5.282 1.00 0.00 O ATOM 0 H ASP A 12 -2.360 -1.840 -2.440 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.127 -0.264 -4.823 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.222 -1.724 -3.267 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.809 -0.364 -4.204 1.00 0.00 H new ATOM 175 N ILE A 13 -3.255 1.153 -2.065 1.00 0.00 N ATOM 176 CA ILE A 13 -3.539 2.446 -1.451 1.00 0.00 C ATOM 177 C ILE A 13 -2.251 3.237 -1.240 1.00 0.00 C ATOM 178 O ILE A 13 -2.133 4.380 -1.681 1.00 0.00 O ATOM 179 CB ILE A 13 -4.239 2.242 -0.107 1.00 0.00 C ATOM 180 CG1 ILE A 13 -5.511 1.418 -0.314 1.00 0.00 C ATOM 181 CG2 ILE A 13 -4.603 3.601 0.490 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.058 0.974 1.044 1.00 0.00 C ATOM 0 H ILE A 13 -3.318 0.357 -1.430 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.190 3.008 -2.120 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.571 1.714 0.574 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.258 2.010 -0.843 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.296 0.547 -0.934 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.102 3.456 1.448 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.696 4.188 0.638 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -5.270 4.130 -0.190 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.964 0.387 0.897 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.312 0.367 1.556 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -6.288 1.852 1.648 1.00 0.00 H new ATOM 194 N ALA A 14 -1.290 2.621 -0.559 1.00 0.00 N ATOM 195 CA ALA A 14 -0.016 3.276 -0.291 1.00 0.00 C ATOM 196 C ALA A 14 0.737 3.543 -1.590 1.00 0.00 C ATOM 197 O ALA A 14 1.561 4.454 -1.665 1.00 0.00 O ATOM 198 CB ALA A 14 0.840 2.399 0.625 1.00 0.00 C ATOM 0 H ALA A 14 -1.369 1.675 -0.185 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.217 4.228 0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.790 2.896 0.820 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.316 2.236 1.567 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.025 1.440 0.142 1.00 0.00 H new ATOM 204 N GLY A 15 0.450 2.742 -2.611 1.00 0.00 N ATOM 205 CA GLY A 15 1.109 2.903 -3.901 1.00 0.00 C ATOM 206 C GLY A 15 0.810 4.274 -4.495 1.00 0.00 C ATOM 207 O GLY A 15 1.722 5.030 -4.825 1.00 0.00 O ATOM 0 H GLY A 15 -0.228 1.981 -2.571 1.00 0.00 H new ATOM 0 HA2 GLY A 15 2.186 2.780 -3.782 1.00 0.00 H new ATOM 0 HA3 GLY A 15 0.773 2.124 -4.586 1.00 0.00 H new ATOM 211 N HIS A 16 -0.475 4.586 -4.627 1.00 0.00 N ATOM 212 CA HIS A 16 -0.886 5.869 -5.184 1.00 0.00 C ATOM 213 C HIS A 16 -0.577 6.997 -4.202 1.00 0.00 C ATOM 214 O HIS A 16 -0.094 8.060 -4.591 1.00 0.00 O ATOM 215 CB HIS A 16 -2.387 5.839 -5.508 1.00 0.00 C ATOM 216 CG HIS A 16 -3.174 6.501 -4.407 1.00 0.00 C ATOM 217 ND1 HIS A 16 -3.113 7.867 -4.174 1.00 0.00 N ATOM 218 CD2 HIS A 16 -4.046 6.000 -3.473 1.00 0.00 C ATOM 219 CE1 HIS A 16 -3.927 8.138 -3.137 1.00 0.00 C ATOM 220 NE2 HIS A 16 -4.520 7.036 -2.671 1.00 0.00 N ATOM 0 H HIS A 16 -1.245 3.973 -4.358 1.00 0.00 H new ATOM 0 HA HIS A 16 -0.329 6.051 -6.103 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.572 6.349 -6.453 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -2.719 4.808 -5.632 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.323 4.961 -3.375 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.082 9.127 -2.731 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -5.178 6.967 -1.895 1.00 0.00 H new ATOM 228 N LEU A 17 -0.866 6.754 -2.929 1.00 0.00 N ATOM 229 CA LEU A 17 -0.622 7.752 -1.895 1.00 0.00 C ATOM 230 C LEU A 17 0.869 8.057 -1.777 1.00 0.00 C ATOM 231 O LEU A 17 1.290 9.202 -1.936 1.00 0.00 O ATOM 232 CB LEU A 17 -1.150 7.250 -0.553 1.00 0.00 C ATOM 233 CG LEU A 17 -1.357 8.434 0.404 1.00 0.00 C ATOM 234 CD1 LEU A 17 -2.743 9.047 0.183 1.00 0.00 C ATOM 235 CD2 LEU A 17 -1.248 7.946 1.851 1.00 0.00 C ATOM 0 H LEU A 17 -1.267 5.880 -2.589 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.144 8.668 -2.173 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.091 6.720 -0.698 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.447 6.539 -0.119 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.593 9.187 0.210 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.883 9.886 0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.826 9.398 -0.846 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.508 8.294 0.372 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.395 8.786 2.530 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.011 7.190 2.038 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.261 7.514 2.016 1.00 0.00 H new ATOM 247 N ALA A 18 1.659 7.028 -1.493 1.00 0.00 N ATOM 248 CA ALA A 18 3.101 7.199 -1.350 1.00 0.00 C ATOM 249 C ALA A 18 3.718 7.728 -2.642 1.00 0.00 C ATOM 250 O ALA A 18 4.853 8.206 -2.647 1.00 0.00 O ATOM 251 CB ALA A 18 3.751 5.864 -0.982 1.00 0.00 C ATOM 0 H ALA A 18 1.329 6.072 -1.358 1.00 0.00 H new ATOM 0 HA ALA A 18 3.280 7.924 -0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.827 6.000 -0.877 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.337 5.505 -0.040 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.552 5.134 -1.767 1.00 0.00 H new ATOM 257 N SER A 19 2.969 7.636 -3.735 1.00 0.00 N ATOM 258 CA SER A 19 3.456 8.104 -5.024 1.00 0.00 C ATOM 259 C SER A 19 3.906 9.559 -4.940 1.00 0.00 C ATOM 260 O SER A 19 4.823 9.976 -5.647 1.00 0.00 O ATOM 261 CB SER A 19 2.352 7.967 -6.073 1.00 0.00 C ATOM 262 OG SER A 19 1.637 9.191 -6.168 1.00 0.00 O ATOM 0 H SER A 19 2.028 7.244 -3.753 1.00 0.00 H new ATOM 0 HA SER A 19 4.312 7.494 -5.311 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.784 7.709 -7.040 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.675 7.158 -5.801 1.00 0.00 H new ATOM 0 HG SER A 19 0.780 9.106 -5.700 1.00 0.00 H new ATOM 268 N LYS A 20 3.253 10.332 -4.075 1.00 0.00 N ATOM 269 CA LYS A 20 3.595 11.741 -3.914 1.00 0.00 C ATOM 270 C LYS A 20 4.603 11.929 -2.782 1.00 0.00 C ATOM 271 O LYS A 20 5.311 12.935 -2.732 1.00 0.00 O ATOM 272 CB LYS A 20 2.332 12.553 -3.625 1.00 0.00 C ATOM 273 CG LYS A 20 1.661 12.013 -2.359 1.00 0.00 C ATOM 274 CD LYS A 20 1.414 13.155 -1.368 1.00 0.00 C ATOM 275 CE LYS A 20 0.630 12.629 -0.164 1.00 0.00 C ATOM 276 NZ LYS A 20 1.531 11.810 0.695 1.00 0.00 N ATOM 0 H LYS A 20 2.490 10.009 -3.480 1.00 0.00 H new ATOM 0 HA LYS A 20 4.048 12.093 -4.841 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.584 13.606 -3.496 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.645 12.491 -4.469 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.717 11.532 -2.615 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.292 11.252 -1.900 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.364 13.577 -1.040 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.859 13.958 -1.854 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.221 13.461 0.409 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.215 12.028 -0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.389 12.068 1.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.314 10.801 0.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.521 11.988 0.429 1.00 0.00 H new ATOM 290 N VAL A 21 4.658 10.960 -1.875 1.00 0.00 N ATOM 291 CA VAL A 21 5.577 11.035 -0.748 1.00 0.00 C ATOM 292 C VAL A 21 7.019 10.941 -1.220 1.00 0.00 C ATOM 293 O VAL A 21 7.936 11.377 -0.524 1.00 0.00 O ATOM 294 CB VAL A 21 5.286 9.909 0.245 1.00 0.00 C ATOM 295 CG1 VAL A 21 6.290 9.973 1.399 1.00 0.00 C ATOM 296 CG2 VAL A 21 3.868 10.072 0.797 1.00 0.00 C ATOM 0 H VAL A 21 4.081 10.119 -1.898 1.00 0.00 H new ATOM 0 HA VAL A 21 5.433 11.997 -0.256 1.00 0.00 H new ATOM 0 HB VAL A 21 5.374 8.947 -0.261 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.082 9.170 2.107 1.00 0.00 H new ATOM 0 HG12 VAL A 21 7.301 9.860 1.008 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.202 10.935 1.905 1.00 0.00 H new ATOM 0 HG21 VAL A 21 3.659 9.270 1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.783 11.034 1.303 1.00 0.00 H new ATOM 0 HG23 VAL A 21 3.151 10.028 -0.023 1.00 0.00 H new ATOM 306 N MET A 22 7.218 10.382 -2.408 1.00 0.00 N ATOM 307 CA MET A 22 8.563 10.258 -2.954 1.00 0.00 C ATOM 308 C MET A 22 9.337 11.541 -2.692 1.00 0.00 C ATOM 309 O MET A 22 10.551 11.514 -2.504 1.00 0.00 O ATOM 310 CB MET A 22 8.499 9.989 -4.459 1.00 0.00 C ATOM 311 CG MET A 22 7.671 8.729 -4.716 1.00 0.00 C ATOM 312 SD MET A 22 7.950 8.160 -6.412 1.00 0.00 S ATOM 313 CE MET A 22 8.218 6.410 -6.033 1.00 0.00 C ATOM 0 H MET A 22 6.477 10.013 -3.004 1.00 0.00 H new ATOM 0 HA MET A 22 9.069 9.423 -2.470 1.00 0.00 H new ATOM 0 HB2 MET A 22 8.054 10.841 -4.973 1.00 0.00 H new ATOM 0 HB3 MET A 22 9.505 9.864 -4.860 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.949 7.948 -4.008 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.613 8.938 -4.561 1.00 0.00 H new ATOM 0 HE1 MET A 22 8.412 5.863 -6.956 1.00 0.00 H new ATOM 0 HE2 MET A 22 9.074 6.309 -5.365 1.00 0.00 H new ATOM 0 HE3 MET A 22 7.330 6.002 -5.549 1.00 0.00 H new ATOM 323 N ASN A 23 8.592 12.649 -2.672 1.00 0.00 N ATOM 324 CA ASN A 23 9.131 13.989 -2.424 1.00 0.00 C ATOM 325 C ASN A 23 8.517 14.984 -3.402 1.00 0.00 C ATOM 326 O ASN A 23 9.231 15.623 -4.175 1.00 0.00 O ATOM 327 CB ASN A 23 10.652 14.013 -2.555 1.00 0.00 C ATOM 328 CG ASN A 23 11.289 13.428 -1.301 1.00 0.00 C ATOM 329 OD1 ASN A 23 10.522 13.063 -0.315 1.00 0.00 O flip ATOM 330 ND2 ASN A 23 12.511 13.301 -1.220 1.00 0.00 N flip ATOM 0 H ASN A 23 7.584 12.641 -2.830 1.00 0.00 H new ATOM 0 HA ASN A 23 8.874 14.269 -1.402 1.00 0.00 H new ATOM 0 HB2 ASN A 23 10.959 13.441 -3.430 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.997 15.036 -2.705 1.00 0.00 H new ATOM 0 HD21 ASN A 23 13.106 13.589 -1.997 1.00 0.00 H new ATOM 0 HD22 ASN A 23 12.928 12.908 -0.376 1.00 0.00 H new HETATM 337 N NH2 A 24 7.223 15.149 -3.413 1.00 0.00 N TER 340 NH2 A 24