USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 202 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 Set 1.1: A 19 SER OG : rot -91:sc= 0.371 USER MOD Set 1.2: A 23 ASN : amide:sc= -0.024 X(o=0.35,f=0.21) USER MOD Single : A 1 GLY N :NH3+ 167:sc= -0.149 (180deg=-0.396) USER MOD Single : A 7 LYS NZ :NH3+ -159:sc= 0 (180deg=-0.000184) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 HIS : no HE2:sc= -2.46 K(o=-2.5,f=-4.4) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.111 18.597 4.965 1.00 0.00 N ATOM 2 CA GLY A 1 -2.268 17.434 4.565 1.00 0.00 C ATOM 3 C GLY A 1 -3.151 16.351 3.954 1.00 0.00 C ATOM 4 O GLY A 1 -2.784 15.177 3.932 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.558 19.234 5.573 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.419 19.111 4.115 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.945 18.258 5.486 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.512 17.750 3.846 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.739 17.040 5.432 1.00 0.00 H new ATOM 10 N VAL A 2 -4.317 16.754 3.460 1.00 0.00 N ATOM 11 CA VAL A 2 -5.244 15.808 2.850 1.00 0.00 C ATOM 12 C VAL A 2 -4.537 14.986 1.774 1.00 0.00 C ATOM 13 O VAL A 2 -4.465 13.760 1.865 1.00 0.00 O ATOM 14 CB VAL A 2 -6.436 16.560 2.235 1.00 0.00 C ATOM 15 CG1 VAL A 2 -7.580 16.634 3.251 1.00 0.00 C ATOM 16 CG2 VAL A 2 -6.007 17.979 1.854 1.00 0.00 C ATOM 0 H VAL A 2 -4.641 17.721 3.470 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.609 15.132 3.623 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.773 16.029 1.345 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.423 17.168 2.812 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.891 15.625 3.523 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -7.241 17.162 4.142 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -6.853 18.510 1.418 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -5.666 18.507 2.744 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -5.196 17.931 1.128 1.00 0.00 H new ATOM 26 N VAL A 3 -4.018 15.667 0.758 1.00 0.00 N ATOM 27 CA VAL A 3 -3.320 14.988 -0.327 1.00 0.00 C ATOM 28 C VAL A 3 -2.240 14.065 0.228 1.00 0.00 C ATOM 29 O VAL A 3 -1.969 13.002 -0.332 1.00 0.00 O ATOM 30 CB VAL A 3 -2.685 16.016 -1.263 1.00 0.00 C ATOM 31 CG1 VAL A 3 -1.942 15.292 -2.388 1.00 0.00 C ATOM 32 CG2 VAL A 3 -3.778 16.902 -1.862 1.00 0.00 C ATOM 0 H VAL A 3 -4.067 16.681 0.663 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.043 14.390 -0.883 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.983 16.633 -0.703 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -1.489 16.025 -3.056 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.163 14.660 -1.962 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.644 14.675 -2.949 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.326 17.636 -2.530 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.480 16.285 -2.423 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.308 17.418 -1.061 1.00 0.00 H new ATOM 42 N ASP A 4 -1.623 14.479 1.330 1.00 0.00 N ATOM 43 CA ASP A 4 -0.573 13.681 1.952 1.00 0.00 C ATOM 44 C ASP A 4 -1.154 12.418 2.578 1.00 0.00 C ATOM 45 O ASP A 4 -0.504 11.374 2.612 1.00 0.00 O ATOM 46 CB ASP A 4 0.139 14.505 3.027 1.00 0.00 C ATOM 47 CG ASP A 4 1.446 13.826 3.424 1.00 0.00 C ATOM 48 OD1 ASP A 4 2.287 13.653 2.559 1.00 0.00 O ATOM 49 OD2 ASP A 4 1.585 13.489 4.588 1.00 0.00 O ATOM 0 H ASP A 4 -1.830 15.356 1.808 1.00 0.00 H new ATOM 0 HA ASP A 4 0.141 13.392 1.181 1.00 0.00 H new ATOM 0 HB2 ASP A 4 0.340 15.509 2.654 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.504 14.613 3.900 1.00 0.00 H new ATOM 54 N ILE A 5 -2.383 12.522 3.074 1.00 0.00 N ATOM 55 CA ILE A 5 -3.044 11.381 3.699 1.00 0.00 C ATOM 56 C ILE A 5 -3.673 10.476 2.644 1.00 0.00 C ATOM 57 O ILE A 5 -3.745 9.260 2.819 1.00 0.00 O ATOM 58 CB ILE A 5 -4.125 11.869 4.665 1.00 0.00 C ATOM 59 CG1 ILE A 5 -3.469 12.646 5.810 1.00 0.00 C ATOM 60 CG2 ILE A 5 -4.883 10.668 5.235 1.00 0.00 C ATOM 61 CD1 ILE A 5 -4.538 13.433 6.570 1.00 0.00 C ATOM 0 H ILE A 5 -2.938 13.378 3.056 1.00 0.00 H new ATOM 0 HA ILE A 5 -2.295 10.810 4.248 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.821 12.518 4.133 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -2.959 11.959 6.485 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -2.713 13.325 5.416 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -5.653 11.017 5.923 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.349 10.112 4.421 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.188 10.018 5.767 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.072 13.986 7.385 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -5.027 14.131 5.891 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.278 12.743 6.976 1.00 0.00 H new ATOM 73 N LEU A 6 -4.127 11.076 1.549 1.00 0.00 N ATOM 74 CA LEU A 6 -4.747 10.317 0.474 1.00 0.00 C ATOM 75 C LEU A 6 -3.761 9.306 -0.104 1.00 0.00 C ATOM 76 O LEU A 6 -4.096 8.136 -0.291 1.00 0.00 O ATOM 77 CB LEU A 6 -5.214 11.280 -0.624 1.00 0.00 C ATOM 78 CG LEU A 6 -6.636 11.776 -0.317 1.00 0.00 C ATOM 79 CD1 LEU A 6 -6.862 13.132 -0.992 1.00 0.00 C ATOM 80 CD2 LEU A 6 -7.662 10.770 -0.851 1.00 0.00 C ATOM 0 H LEU A 6 -4.077 12.081 1.385 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.604 9.773 0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.531 12.127 -0.691 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.196 10.778 -1.591 1.00 0.00 H new ATOM 0 HG LEU A 6 -6.754 11.878 0.762 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.871 13.483 -0.774 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.137 13.852 -0.613 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.740 13.027 -2.070 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.669 11.126 -0.631 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.542 10.665 -1.929 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.506 9.803 -0.373 1.00 0.00 H new ATOM 92 N LYS A 7 -2.546 9.763 -0.385 1.00 0.00 N ATOM 93 CA LYS A 7 -1.521 8.887 -0.941 1.00 0.00 C ATOM 94 C LYS A 7 -1.037 7.895 0.114 1.00 0.00 C ATOM 95 O LYS A 7 -0.983 6.691 -0.132 1.00 0.00 O ATOM 96 CB LYS A 7 -0.345 9.721 -1.454 1.00 0.00 C ATOM 97 CG LYS A 7 0.115 9.194 -2.820 1.00 0.00 C ATOM 98 CD LYS A 7 -0.709 9.861 -3.915 1.00 0.00 C ATOM 99 CE LYS A 7 0.018 11.109 -4.421 1.00 0.00 C ATOM 100 NZ LYS A 7 1.078 10.711 -5.388 1.00 0.00 N ATOM 0 H LYS A 7 -2.248 10.727 -0.238 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.952 8.328 -1.771 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.640 10.767 -1.539 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.479 9.679 -0.742 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.175 9.403 -2.966 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.005 8.112 -2.865 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.870 9.164 -4.737 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.692 10.132 -3.530 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.690 11.786 -4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.460 11.650 -3.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.785 11.470 -5.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.538 9.838 -5.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.652 10.546 -6.322 1.00 0.00 H new ATOM 114 N GLY A 8 -0.686 8.411 1.287 1.00 0.00 N ATOM 115 CA GLY A 8 -0.208 7.563 2.372 1.00 0.00 C ATOM 116 C GLY A 8 -1.268 6.544 2.773 1.00 0.00 C ATOM 117 O GLY A 8 -0.956 5.497 3.339 1.00 0.00 O ATOM 0 H GLY A 8 -0.723 9.406 1.510 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.700 7.046 2.062 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.054 8.179 3.232 1.00 0.00 H new ATOM 121 N ALA A 9 -2.521 6.862 2.473 1.00 0.00 N ATOM 122 CA ALA A 9 -3.626 5.970 2.805 1.00 0.00 C ATOM 123 C ALA A 9 -3.609 4.738 1.904 1.00 0.00 C ATOM 124 O ALA A 9 -3.930 3.633 2.340 1.00 0.00 O ATOM 125 CB ALA A 9 -4.958 6.705 2.640 1.00 0.00 C ATOM 0 H ALA A 9 -2.797 7.725 2.004 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.512 5.651 3.841 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.778 6.032 2.890 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.982 7.569 3.305 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.064 7.039 1.608 1.00 0.00 H new ATOM 131 N ALA A 10 -3.229 4.937 0.646 1.00 0.00 N ATOM 132 CA ALA A 10 -3.171 3.836 -0.308 1.00 0.00 C ATOM 133 C ALA A 10 -2.110 2.823 0.109 1.00 0.00 C ATOM 134 O ALA A 10 -2.201 1.641 -0.226 1.00 0.00 O ATOM 135 CB ALA A 10 -2.850 4.371 -1.704 1.00 0.00 C ATOM 0 H ALA A 10 -2.958 5.844 0.266 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.142 3.342 -0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.808 3.542 -2.411 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -3.626 5.072 -2.012 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.887 4.881 -1.686 1.00 0.00 H new ATOM 141 N LYS A 11 -1.106 3.293 0.840 1.00 0.00 N ATOM 142 CA LYS A 11 -0.032 2.421 1.297 1.00 0.00 C ATOM 143 C LYS A 11 -0.566 1.365 2.261 1.00 0.00 C ATOM 144 O LYS A 11 -0.031 0.260 2.344 1.00 0.00 O ATOM 145 CB LYS A 11 1.047 3.247 1.982 1.00 0.00 C ATOM 146 CG LYS A 11 2.390 2.516 1.907 1.00 0.00 C ATOM 147 CD LYS A 11 3.403 3.213 2.817 1.00 0.00 C ATOM 148 CE LYS A 11 4.808 2.693 2.509 1.00 0.00 C ATOM 149 NZ LYS A 11 5.766 3.222 3.520 1.00 0.00 N ATOM 0 H LYS A 11 -1.014 4.267 1.127 1.00 0.00 H new ATOM 0 HA LYS A 11 0.394 1.914 0.431 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.128 4.223 1.504 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.776 3.423 3.023 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.267 1.476 2.211 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.754 2.507 0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.362 4.292 2.666 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.156 3.028 3.862 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.815 1.603 2.521 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.111 3.002 1.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.722 2.869 3.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.766 4.261 3.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.480 2.906 4.468 1.00 0.00 H new ATOM 163 N ASP A 12 -1.625 1.713 2.985 1.00 0.00 N ATOM 164 CA ASP A 12 -2.224 0.786 3.938 1.00 0.00 C ATOM 165 C ASP A 12 -2.925 -0.354 3.208 1.00 0.00 C ATOM 166 O ASP A 12 -2.859 -1.509 3.629 1.00 0.00 O ATOM 167 CB ASP A 12 -3.230 1.523 4.823 1.00 0.00 C ATOM 168 CG ASP A 12 -3.803 0.570 5.867 1.00 0.00 C ATOM 169 OD1 ASP A 12 -3.235 0.493 6.945 1.00 0.00 O ATOM 170 OD2 ASP A 12 -4.800 -0.069 5.574 1.00 0.00 O ATOM 0 H ASP A 12 -2.083 2.623 2.931 1.00 0.00 H new ATOM 0 HA ASP A 12 -1.431 0.371 4.559 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -2.745 2.366 5.315 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.034 1.931 4.211 1.00 0.00 H new ATOM 175 N ILE A 13 -3.596 -0.022 2.109 1.00 0.00 N ATOM 176 CA ILE A 13 -4.307 -1.027 1.327 1.00 0.00 C ATOM 177 C ILE A 13 -3.319 -1.947 0.617 1.00 0.00 C ATOM 178 O ILE A 13 -3.373 -3.168 0.769 1.00 0.00 O ATOM 179 CB ILE A 13 -5.205 -0.346 0.293 1.00 0.00 C ATOM 180 CG1 ILE A 13 -6.123 0.656 0.998 1.00 0.00 C ATOM 181 CG2 ILE A 13 -6.056 -1.399 -0.419 1.00 0.00 C ATOM 182 CD1 ILE A 13 -6.892 1.467 -0.048 1.00 0.00 C ATOM 0 H ILE A 13 -3.662 0.928 1.742 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.920 -1.621 2.004 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.586 0.175 -0.437 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.820 0.130 1.651 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.535 1.322 1.630 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -6.696 -0.913 -1.156 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -5.405 -2.115 -0.920 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.675 -1.921 0.311 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -7.546 2.181 0.453 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -6.187 2.004 -0.682 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.492 0.794 -0.661 1.00 0.00 H new ATOM 194 N ALA A 14 -2.418 -1.354 -0.159 1.00 0.00 N ATOM 195 CA ALA A 14 -1.422 -2.130 -0.889 1.00 0.00 C ATOM 196 C ALA A 14 -0.603 -2.987 0.070 1.00 0.00 C ATOM 197 O ALA A 14 0.117 -3.892 -0.351 1.00 0.00 O ATOM 198 CB ALA A 14 -0.491 -1.192 -1.660 1.00 0.00 C ATOM 0 H ALA A 14 -2.357 -0.345 -0.298 1.00 0.00 H new ATOM 0 HA ALA A 14 -1.941 -2.784 -1.590 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.250 -1.780 -2.202 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.074 -0.601 -2.367 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.015 -0.526 -0.961 1.00 0.00 H new ATOM 204 N GLY A 15 -0.720 -2.696 1.361 1.00 0.00 N ATOM 205 CA GLY A 15 0.014 -3.445 2.373 1.00 0.00 C ATOM 206 C GLY A 15 -0.339 -4.928 2.319 1.00 0.00 C ATOM 207 O GLY A 15 0.517 -5.771 2.047 1.00 0.00 O ATOM 0 H GLY A 15 -1.312 -1.952 1.729 1.00 0.00 H new ATOM 0 HA2 GLY A 15 1.085 -3.317 2.219 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.216 -3.049 3.362 1.00 0.00 H new ATOM 211 N HIS A 16 -1.605 -5.239 2.578 1.00 0.00 N ATOM 212 CA HIS A 16 -2.060 -6.624 2.556 1.00 0.00 C ATOM 213 C HIS A 16 -2.058 -7.168 1.131 1.00 0.00 C ATOM 214 O HIS A 16 -2.135 -8.378 0.919 1.00 0.00 O ATOM 215 CB HIS A 16 -3.471 -6.720 3.140 1.00 0.00 C ATOM 216 CG HIS A 16 -4.406 -5.860 2.334 1.00 0.00 C ATOM 217 ND1 HIS A 16 -4.984 -6.300 1.154 1.00 0.00 N ATOM 218 CD2 HIS A 16 -4.874 -4.583 2.527 1.00 0.00 C ATOM 219 CE1 HIS A 16 -5.759 -5.305 0.685 1.00 0.00 C ATOM 220 NE2 HIS A 16 -5.728 -4.235 1.485 1.00 0.00 N ATOM 0 H HIS A 16 -2.329 -4.557 2.804 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.376 -7.220 3.160 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -3.811 -7.755 3.129 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -3.468 -6.397 4.181 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -4.847 -7.213 0.720 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.618 -3.946 3.361 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.335 -5.364 -0.226 1.00 0.00 H new ATOM 228 N LEU A 17 -1.970 -6.267 0.158 1.00 0.00 N ATOM 229 CA LEU A 17 -1.959 -6.664 -1.242 1.00 0.00 C ATOM 230 C LEU A 17 -0.561 -7.114 -1.659 1.00 0.00 C ATOM 231 O LEU A 17 -0.353 -8.273 -2.019 1.00 0.00 O ATOM 232 CB LEU A 17 -2.408 -5.490 -2.109 1.00 0.00 C ATOM 233 CG LEU A 17 -3.182 -5.998 -3.329 1.00 0.00 C ATOM 234 CD1 LEU A 17 -2.315 -7.014 -4.064 1.00 0.00 C ATOM 235 CD2 LEU A 17 -4.509 -6.656 -2.896 1.00 0.00 C ATOM 0 H LEU A 17 -1.906 -5.261 0.314 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.646 -7.499 -1.377 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.036 -4.817 -1.525 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.540 -4.915 -2.433 1.00 0.00 H new ATOM 0 HG LEU A 17 -3.418 -5.160 -3.984 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.852 -7.387 -4.937 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.388 -6.538 -4.384 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.085 -7.845 -3.398 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.044 -7.010 -3.777 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.299 -7.498 -2.236 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -5.122 -5.925 -2.369 1.00 0.00 H new ATOM 247 N ALA A 18 0.393 -6.190 -1.606 1.00 0.00 N ATOM 248 CA ALA A 18 1.768 -6.504 -1.981 1.00 0.00 C ATOM 249 C ALA A 18 2.274 -7.710 -1.195 1.00 0.00 C ATOM 250 O ALA A 18 3.336 -8.255 -1.493 1.00 0.00 O ATOM 251 CB ALA A 18 2.670 -5.299 -1.710 1.00 0.00 C ATOM 0 H ALA A 18 0.242 -5.226 -1.310 1.00 0.00 H new ATOM 0 HA ALA A 18 1.791 -6.742 -3.044 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.695 -5.541 -1.992 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.324 -4.447 -2.295 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.635 -5.050 -0.650 1.00 0.00 H new ATOM 257 N SER A 19 1.506 -8.120 -0.191 1.00 0.00 N ATOM 258 CA SER A 19 1.886 -9.263 0.631 1.00 0.00 C ATOM 259 C SER A 19 1.592 -10.568 -0.101 1.00 0.00 C ATOM 260 O SER A 19 2.387 -11.508 -0.061 1.00 0.00 O ATOM 261 CB SER A 19 1.117 -9.232 1.955 1.00 0.00 C ATOM 262 OG SER A 19 0.043 -10.163 1.901 1.00 0.00 O ATOM 0 H SER A 19 0.623 -7.682 0.072 1.00 0.00 H new ATOM 0 HA SER A 19 2.956 -9.205 0.832 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.784 -9.478 2.781 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.734 -8.229 2.142 1.00 0.00 H new ATOM 0 HG SER A 19 -0.763 -9.714 1.572 1.00 0.00 H new ATOM 268 N LYS A 20 0.446 -10.618 -0.771 1.00 0.00 N ATOM 269 CA LYS A 20 0.053 -11.809 -1.511 1.00 0.00 C ATOM 270 C LYS A 20 1.224 -12.331 -2.341 1.00 0.00 C ATOM 271 O LYS A 20 1.579 -13.506 -2.261 1.00 0.00 O ATOM 272 CB LYS A 20 -1.135 -11.476 -2.429 1.00 0.00 C ATOM 273 CG LYS A 20 -2.420 -12.117 -1.891 1.00 0.00 C ATOM 274 CD LYS A 20 -2.847 -11.406 -0.605 1.00 0.00 C ATOM 275 CE LYS A 20 -3.997 -12.177 0.046 1.00 0.00 C ATOM 276 NZ LYS A 20 -4.281 -11.604 1.392 1.00 0.00 N ATOM 0 H LYS A 20 -0.224 -9.850 -0.816 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.242 -12.584 -0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.260 -10.395 -2.496 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.936 -11.837 -3.438 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.212 -12.049 -2.637 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.256 -13.177 -1.696 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.004 -11.339 0.083 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.159 -10.386 -0.827 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.887 -12.120 -0.580 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.737 -13.232 0.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.063 -12.128 1.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -3.432 -11.680 1.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.547 -10.603 1.294 1.00 0.00 H new ATOM 290 N VAL A 21 1.821 -11.447 -3.135 1.00 0.00 N ATOM 291 CA VAL A 21 2.950 -11.831 -3.974 1.00 0.00 C ATOM 292 C VAL A 21 4.134 -12.261 -3.113 1.00 0.00 C ATOM 293 O VAL A 21 4.686 -13.347 -3.297 1.00 0.00 O ATOM 294 CB VAL A 21 3.364 -10.656 -4.863 1.00 0.00 C ATOM 295 CG1 VAL A 21 4.272 -11.160 -5.986 1.00 0.00 C ATOM 296 CG2 VAL A 21 2.115 -10.013 -5.469 1.00 0.00 C ATOM 0 H VAL A 21 1.545 -10.468 -3.215 1.00 0.00 H new ATOM 0 HA VAL A 21 2.645 -12.670 -4.600 1.00 0.00 H new ATOM 0 HB VAL A 21 3.901 -9.919 -4.265 1.00 0.00 H new ATOM 0 HG11 VAL A 21 4.567 -10.323 -6.619 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.161 -11.620 -5.556 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.736 -11.896 -6.585 1.00 0.00 H new ATOM 0 HG21 VAL A 21 2.408 -9.176 -6.103 1.00 0.00 H new ATOM 0 HG22 VAL A 21 1.580 -10.751 -6.067 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.467 -9.654 -4.670 1.00 0.00 H new ATOM 306 N MET A 22 4.517 -11.405 -2.173 1.00 0.00 N ATOM 307 CA MET A 22 5.637 -11.707 -1.288 1.00 0.00 C ATOM 308 C MET A 22 5.403 -13.025 -0.557 1.00 0.00 C ATOM 309 O MET A 22 6.353 -13.724 -0.201 1.00 0.00 O ATOM 310 CB MET A 22 5.816 -10.580 -0.275 1.00 0.00 C ATOM 311 CG MET A 22 7.236 -10.620 0.298 1.00 0.00 C ATOM 312 SD MET A 22 8.396 -9.951 -0.920 1.00 0.00 S ATOM 313 CE MET A 22 9.596 -9.279 0.257 1.00 0.00 C ATOM 0 H MET A 22 4.073 -10.503 -2.004 1.00 0.00 H new ATOM 0 HA MET A 22 6.540 -11.799 -1.891 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.633 -9.617 -0.752 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.086 -10.681 0.529 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.284 -10.040 1.219 1.00 0.00 H new ATOM 0 HG3 MET A 22 7.509 -11.644 0.552 1.00 0.00 H new ATOM 0 HE1 MET A 22 10.415 -8.809 -0.287 1.00 0.00 H new ATOM 0 HE2 MET A 22 9.109 -8.538 0.890 1.00 0.00 H new ATOM 0 HE3 MET A 22 9.988 -10.085 0.877 1.00 0.00 H new ATOM 323 N ASN A 23 4.136 -13.356 -0.334 1.00 0.00 N ATOM 324 CA ASN A 23 3.789 -14.590 0.358 1.00 0.00 C ATOM 325 C ASN A 23 4.175 -15.804 -0.484 1.00 0.00 C ATOM 326 O ASN A 23 4.451 -16.878 0.052 1.00 0.00 O ATOM 327 CB ASN A 23 2.284 -14.614 0.654 1.00 0.00 C ATOM 328 CG ASN A 23 2.034 -14.512 2.156 1.00 0.00 C ATOM 329 OD1 ASN A 23 2.603 -15.279 2.934 1.00 0.00 O ATOM 330 ND2 ASN A 23 1.214 -13.605 2.612 1.00 0.00 N ATOM 0 H ASN A 23 3.337 -12.790 -0.621 1.00 0.00 H new ATOM 0 HA ASN A 23 4.341 -14.631 1.297 1.00 0.00 H new ATOM 0 HB2 ASN A 23 1.793 -13.787 0.141 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.846 -15.534 0.268 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.043 -13.530 3.615 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.744 -12.971 1.966 1.00 0.00 H new ATOM 337 N LYS A 24 4.190 -15.628 -1.801 1.00 0.00 N ATOM 338 CA LYS A 24 4.540 -16.718 -2.702 1.00 0.00 C ATOM 339 C LYS A 24 6.031 -17.036 -2.615 1.00 0.00 C ATOM 340 O LYS A 24 6.416 -18.162 -2.303 1.00 0.00 O ATOM 341 CB LYS A 24 4.173 -16.342 -4.132 1.00 0.00 C ATOM 342 CG LYS A 24 3.885 -17.607 -4.954 1.00 0.00 C ATOM 343 CD LYS A 24 2.424 -18.028 -4.767 1.00 0.00 C ATOM 344 CE LYS A 24 2.102 -19.186 -5.712 1.00 0.00 C ATOM 345 NZ LYS A 24 0.814 -19.816 -5.306 1.00 0.00 N ATOM 0 H LYS A 24 3.966 -14.748 -2.265 1.00 0.00 H new ATOM 0 HA LYS A 24 3.981 -17.606 -2.405 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.298 -15.692 -4.132 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.988 -15.780 -4.589 1.00 0.00 H new ATOM 0 HG2 LYS A 24 4.087 -17.420 -6.009 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.548 -18.414 -4.641 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.251 -18.329 -3.734 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.763 -17.185 -4.969 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.034 -18.824 -6.738 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.904 -19.924 -5.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.595 -20.604 -5.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.895 -20.175 -4.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.052 -19.109 -5.352 1.00 0.00 H new ATOM 359 N LEU A 25 6.864 -16.038 -2.894 1.00 0.00 N ATOM 360 CA LEU A 25 8.301 -16.221 -2.846 1.00 0.00 C ATOM 361 C LEU A 25 8.786 -16.286 -1.400 1.00 0.00 C ATOM 362 O LEU A 25 9.735 -15.597 -1.027 1.00 0.00 O ATOM 363 CB LEU A 25 8.983 -15.062 -3.575 1.00 0.00 C ATOM 364 CG LEU A 25 8.274 -13.739 -3.237 1.00 0.00 C ATOM 365 CD1 LEU A 25 9.310 -12.628 -3.055 1.00 0.00 C ATOM 366 CD2 LEU A 25 7.325 -13.358 -4.379 1.00 0.00 C ATOM 0 H LEU A 25 6.564 -15.098 -3.155 1.00 0.00 H new ATOM 0 HA LEU A 25 8.556 -17.161 -3.335 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.032 -15.006 -3.285 1.00 0.00 H new ATOM 0 HB3 LEU A 25 8.958 -15.233 -4.651 1.00 0.00 H new ATOM 0 HG LEU A 25 7.708 -13.864 -2.314 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.803 -11.693 -2.816 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.987 -12.892 -2.243 1.00 0.00 H new ATOM 0 HD13 LEU A 25 9.879 -12.507 -3.977 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.824 -12.421 -4.138 1.00 0.00 H new ATOM 0 HD22 LEU A 25 7.894 -13.238 -5.301 1.00 0.00 H new ATOM 0 HD23 LEU A 25 6.581 -14.144 -4.511 1.00 0.00 H new HETATM 378 N NH2 A 26 8.184 -17.080 -0.558 1.00 0.00 N TER 381 NH2 A 26