USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 252 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 ASP N :NH3+ -175:sc= 1.8 (180deg=1.73) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -144:sc= -0.0111 (180deg=-0.601) USER MOD Single : A 16 ASN : amide:sc= 0.943 K(o=0.94,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -0.652 K(o=-0.65,f=-1.5!) USER MOD Single : A 29 LYS NZ :NH3+ 148:sc= 1.28 (180deg=0.364) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -5.508 23.525 3.071 1.00 0.00 N ATOM 2 CA ASP A 1 -6.061 24.133 1.848 1.00 0.00 C ATOM 3 C ASP A 1 -5.417 23.561 0.615 1.00 0.00 C ATOM 4 O ASP A 1 -4.479 22.819 0.792 1.00 0.00 O ATOM 5 CB ASP A 1 -5.814 25.639 1.837 1.00 0.00 C ATOM 6 CG ASP A 1 -4.314 25.913 1.641 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.470 25.160 2.180 1.00 0.00 O ATOM 8 OD2 ASP A 1 -3.975 26.872 0.913 1.00 0.00 O ATOM 0 H1 ASP A 1 -6.029 23.876 3.900 1.00 0.00 H new ATOM 0 H2 ASP A 1 -5.601 22.491 3.017 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.503 23.778 3.161 1.00 0.00 H new ATOM 0 HA ASP A 1 -7.130 23.918 1.845 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -6.387 26.106 1.036 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -6.156 26.081 2.773 1.00 0.00 H new ATOM 15 N VAL A 2 -5.825 23.897 -0.614 1.00 0.00 N ATOM 16 CA VAL A 2 -5.293 23.242 -1.818 1.00 0.00 C ATOM 17 C VAL A 2 -3.757 23.212 -1.832 1.00 0.00 C ATOM 18 O VAL A 2 -3.185 22.268 -2.368 1.00 0.00 O ATOM 19 CB VAL A 2 -5.911 23.822 -3.113 1.00 0.00 C ATOM 20 CG1 VAL A 2 -5.554 22.990 -4.358 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.444 23.859 -3.030 1.00 0.00 C ATOM 0 H VAL A 2 -6.521 24.618 -0.803 1.00 0.00 H new ATOM 0 HA VAL A 2 -5.604 22.198 -1.783 1.00 0.00 H new ATOM 0 HB VAL A 2 -5.497 24.826 -3.205 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -6.012 23.439 -5.239 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -4.471 22.968 -4.483 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -5.926 21.973 -4.235 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -7.849 24.271 -3.954 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -7.825 22.848 -2.886 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.748 24.484 -2.190 1.00 0.00 H new ATOM 31 N ALA A 3 -3.076 24.180 -1.212 1.00 0.00 N ATOM 32 CA ALA A 3 -1.631 24.164 -1.052 1.00 0.00 C ATOM 33 C ALA A 3 -1.194 22.985 -0.173 1.00 0.00 C ATOM 34 O ALA A 3 -0.512 22.073 -0.648 1.00 0.00 O ATOM 35 CB ALA A 3 -1.127 25.496 -0.497 1.00 0.00 C ATOM 0 H ALA A 3 -3.523 25.002 -0.805 1.00 0.00 H new ATOM 0 HA ALA A 3 -1.180 24.028 -2.035 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.043 25.458 -0.387 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.394 26.300 -1.183 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.584 25.681 0.475 1.00 0.00 H new ATOM 41 N SER A 4 -1.571 22.999 1.104 1.00 0.00 N ATOM 42 CA SER A 4 -1.208 21.922 2.025 1.00 0.00 C ATOM 43 C SER A 4 -1.908 20.608 1.671 1.00 0.00 C ATOM 44 O SER A 4 -1.242 19.582 1.641 1.00 0.00 O ATOM 45 CB SER A 4 -1.513 22.318 3.466 1.00 0.00 C ATOM 46 OG SER A 4 -0.605 23.279 3.984 1.00 0.00 O ATOM 0 H SER A 4 -2.127 23.743 1.525 1.00 0.00 H new ATOM 0 HA SER A 4 -0.135 21.759 1.926 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.526 22.718 3.520 1.00 0.00 H new ATOM 0 HB3 SER A 4 -1.488 21.428 4.094 1.00 0.00 H new ATOM 0 HG SER A 4 -0.850 23.496 4.908 1.00 0.00 H new ATOM 52 N ASP A 5 -3.207 20.608 1.367 1.00 0.00 N ATOM 53 CA ASP A 5 -3.982 19.457 0.911 1.00 0.00 C ATOM 54 C ASP A 5 -3.327 18.781 -0.294 1.00 0.00 C ATOM 55 O ASP A 5 -3.318 17.558 -0.352 1.00 0.00 O ATOM 56 CB ASP A 5 -5.405 19.879 0.515 1.00 0.00 C ATOM 57 CG ASP A 5 -6.318 20.339 1.654 1.00 0.00 C ATOM 58 OD1 ASP A 5 -5.841 20.742 2.747 1.00 0.00 O ATOM 59 OD2 ASP A 5 -7.542 20.419 1.409 1.00 0.00 O ATOM 0 H ASP A 5 -3.773 21.453 1.436 1.00 0.00 H new ATOM 0 HA ASP A 5 -4.019 18.753 1.743 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -5.332 20.687 -0.213 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -5.883 19.039 0.011 1.00 0.00 H new ATOM 64 N ALA A 6 -2.755 19.528 -1.251 1.00 0.00 N ATOM 65 CA ALA A 6 -2.029 18.920 -2.367 1.00 0.00 C ATOM 66 C ALA A 6 -0.784 18.179 -1.877 1.00 0.00 C ATOM 67 O ALA A 6 -0.466 17.099 -2.381 1.00 0.00 O ATOM 68 CB ALA A 6 -1.620 19.972 -3.402 1.00 0.00 C ATOM 0 H ALA A 6 -2.783 20.547 -1.271 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.705 18.206 -2.837 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -1.083 19.490 -4.218 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -2.511 20.463 -3.794 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.975 20.714 -2.931 1.00 0.00 H new ATOM 74 N LYS A 7 -0.048 18.744 -0.918 1.00 0.00 N ATOM 75 CA LYS A 7 1.123 18.075 -0.364 1.00 0.00 C ATOM 76 C LYS A 7 0.676 16.826 0.375 1.00 0.00 C ATOM 77 O LYS A 7 1.168 15.735 0.114 1.00 0.00 O ATOM 78 CB LYS A 7 1.915 19.015 0.545 1.00 0.00 C ATOM 79 CG LYS A 7 3.357 18.479 0.673 1.00 0.00 C ATOM 80 CD LYS A 7 4.424 19.467 1.168 1.00 0.00 C ATOM 81 CE LYS A 7 4.618 20.647 0.206 1.00 0.00 C ATOM 82 NZ LYS A 7 3.845 21.836 0.612 1.00 0.00 N ATOM 0 H LYS A 7 -0.244 19.659 -0.513 1.00 0.00 H new ATOM 0 HA LYS A 7 1.792 17.785 -1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.922 20.024 0.132 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.446 19.076 1.527 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.343 17.626 1.352 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.668 18.105 -0.302 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.138 19.845 2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.372 18.943 1.292 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.676 20.904 0.159 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.318 20.347 -0.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.496 22.329 -0.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.038 21.542 1.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.455 22.477 1.159 1.00 0.00 H new ATOM 96 N ALA A 8 -0.328 16.985 1.226 1.00 0.00 N ATOM 97 CA ALA A 8 -0.976 15.917 1.958 1.00 0.00 C ATOM 98 C ALA A 8 -1.494 14.824 1.019 1.00 0.00 C ATOM 99 O ALA A 8 -1.475 13.657 1.395 1.00 0.00 O ATOM 100 CB ALA A 8 -2.109 16.507 2.793 1.00 0.00 C ATOM 0 H ALA A 8 -0.726 17.902 1.430 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.247 15.444 2.616 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.604 15.711 3.349 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -1.703 17.239 3.491 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.830 16.993 2.136 1.00 0.00 H new ATOM 106 N ALA A 9 -1.954 15.156 -0.190 1.00 0.00 N ATOM 107 CA ALA A 9 -2.362 14.209 -1.200 1.00 0.00 C ATOM 108 C ALA A 9 -1.170 13.401 -1.711 1.00 0.00 C ATOM 109 O ALA A 9 -1.296 12.203 -1.969 1.00 0.00 O ATOM 110 CB ALA A 9 -3.090 14.908 -2.356 1.00 0.00 C ATOM 0 H ALA A 9 -2.051 16.126 -0.491 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.063 13.514 -0.738 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -3.385 14.168 -3.101 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.978 15.413 -1.975 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.425 15.640 -2.815 1.00 0.00 H new ATOM 116 N ALA A 10 -0.010 14.034 -1.895 1.00 0.00 N ATOM 117 CA ALA A 10 1.211 13.327 -2.255 1.00 0.00 C ATOM 118 C ALA A 10 1.627 12.412 -1.101 1.00 0.00 C ATOM 119 O ALA A 10 1.991 11.264 -1.342 1.00 0.00 O ATOM 120 CB ALA A 10 2.319 14.315 -2.633 1.00 0.00 C ATOM 0 H ALA A 10 0.105 15.043 -1.799 1.00 0.00 H new ATOM 0 HA ALA A 10 1.029 12.707 -3.133 1.00 0.00 H new ATOM 0 HB1 ALA A 10 3.222 13.765 -2.898 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.997 14.915 -3.484 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.528 14.969 -1.786 1.00 0.00 H new ATOM 126 N GLU A 11 1.547 12.885 0.142 1.00 0.00 N ATOM 127 CA GLU A 11 1.850 12.142 1.352 1.00 0.00 C ATOM 128 C GLU A 11 0.887 10.958 1.547 1.00 0.00 C ATOM 129 O GLU A 11 1.297 9.888 1.999 1.00 0.00 O ATOM 130 CB GLU A 11 1.809 13.115 2.541 1.00 0.00 C ATOM 131 CG GLU A 11 2.968 14.125 2.503 1.00 0.00 C ATOM 132 CD GLU A 11 2.972 15.057 3.714 1.00 0.00 C ATOM 133 OE1 GLU A 11 3.437 14.612 4.790 1.00 0.00 O ATOM 134 OE2 GLU A 11 2.617 16.255 3.608 1.00 0.00 O ATOM 0 H GLU A 11 1.255 13.843 0.336 1.00 0.00 H new ATOM 0 HA GLU A 11 2.847 11.708 1.275 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.861 13.652 2.537 1.00 0.00 H new ATOM 0 HB3 GLU A 11 1.851 12.550 3.472 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.914 13.586 2.460 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.898 14.719 1.592 1.00 0.00 H new ATOM 141 N LEU A 12 -0.389 11.111 1.182 1.00 0.00 N ATOM 142 CA LEU A 12 -1.390 10.057 1.193 1.00 0.00 C ATOM 143 C LEU A 12 -0.979 8.970 0.217 1.00 0.00 C ATOM 144 O LEU A 12 -0.899 7.801 0.586 1.00 0.00 O ATOM 145 CB LEU A 12 -2.785 10.630 0.880 1.00 0.00 C ATOM 146 CG LEU A 12 -3.922 9.585 0.912 1.00 0.00 C ATOM 147 CD1 LEU A 12 -5.236 10.229 1.371 1.00 0.00 C ATOM 148 CD2 LEU A 12 -4.182 8.951 -0.464 1.00 0.00 C ATOM 0 H LEU A 12 -0.760 12.005 0.861 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.453 9.614 2.187 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.011 11.418 1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.762 11.094 -0.106 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.595 8.813 1.608 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.024 9.476 1.387 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.109 10.642 2.372 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.510 11.027 0.681 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.991 8.224 -0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.462 9.728 -1.175 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.278 8.450 -0.811 1.00 0.00 H new ATOM 160 N VAL A 13 -0.726 9.341 -1.035 1.00 0.00 N ATOM 161 CA VAL A 13 -0.317 8.434 -2.090 1.00 0.00 C ATOM 162 C VAL A 13 1.028 7.785 -1.753 1.00 0.00 C ATOM 163 O VAL A 13 1.220 6.625 -2.105 1.00 0.00 O ATOM 164 CB VAL A 13 -0.339 9.201 -3.414 1.00 0.00 C ATOM 165 CG1 VAL A 13 0.300 8.499 -4.619 1.00 0.00 C ATOM 166 CG2 VAL A 13 -1.784 9.562 -3.791 1.00 0.00 C ATOM 0 H VAL A 13 -0.804 10.309 -1.347 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.010 7.598 -2.188 1.00 0.00 H new ATOM 0 HB VAL A 13 0.278 10.077 -3.213 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.223 9.141 -5.497 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.350 8.298 -4.408 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.218 7.559 -4.810 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -1.788 10.108 -4.735 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.371 8.650 -3.897 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.219 10.185 -3.010 1.00 0.00 H new ATOM 176 N ALA A 14 1.930 8.470 -1.042 1.00 0.00 N ATOM 177 CA ALA A 14 3.185 7.911 -0.561 1.00 0.00 C ATOM 178 C ALA A 14 2.912 6.793 0.449 1.00 0.00 C ATOM 179 O ALA A 14 3.417 5.679 0.281 1.00 0.00 O ATOM 180 CB ALA A 14 4.062 9.005 0.060 1.00 0.00 C ATOM 0 H ALA A 14 1.800 9.448 -0.783 1.00 0.00 H new ATOM 0 HA ALA A 14 3.725 7.487 -1.408 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.995 8.566 0.413 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.280 9.766 -0.689 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.535 9.461 0.898 1.00 0.00 H new ATOM 186 N ALA A 15 2.089 7.069 1.464 1.00 0.00 N ATOM 187 CA ALA A 15 1.739 6.110 2.503 1.00 0.00 C ATOM 188 C ALA A 15 1.066 4.884 1.888 1.00 0.00 C ATOM 189 O ALA A 15 1.363 3.741 2.247 1.00 0.00 O ATOM 190 CB ALA A 15 0.806 6.792 3.503 1.00 0.00 C ATOM 0 H ALA A 15 1.643 7.979 1.585 1.00 0.00 H new ATOM 0 HA ALA A 15 2.640 5.774 3.016 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.535 6.086 4.288 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.312 7.650 3.946 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.095 7.127 2.990 1.00 0.00 H new ATOM 196 N ASN A 16 0.149 5.137 0.957 1.00 0.00 N ATOM 197 CA ASN A 16 -0.532 4.144 0.146 1.00 0.00 C ATOM 198 C ASN A 16 0.411 3.347 -0.741 1.00 0.00 C ATOM 199 O ASN A 16 0.266 2.134 -0.812 1.00 0.00 O ATOM 200 CB ASN A 16 -1.671 4.802 -0.641 1.00 0.00 C ATOM 201 CG ASN A 16 -2.905 4.948 0.225 1.00 0.00 C ATOM 202 OD1 ASN A 16 -3.639 3.983 0.424 1.00 0.00 O ATOM 203 ND2 ASN A 16 -3.142 6.099 0.812 1.00 0.00 N ATOM 0 H ASN A 16 -0.150 6.088 0.741 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.966 3.406 0.820 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.354 5.781 -0.999 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.906 4.202 -1.520 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.941 6.197 1.439 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.527 6.895 0.641 1.00 0.00 H new ATOM 210 N ALA A 17 1.392 3.976 -1.388 1.00 0.00 N ATOM 211 CA ALA A 17 2.360 3.289 -2.234 1.00 0.00 C ATOM 212 C ALA A 17 3.184 2.291 -1.417 1.00 0.00 C ATOM 213 O ALA A 17 3.456 1.188 -1.898 1.00 0.00 O ATOM 214 CB ALA A 17 3.269 4.310 -2.929 1.00 0.00 C ATOM 0 H ALA A 17 1.536 4.985 -1.337 1.00 0.00 H new ATOM 0 HA ALA A 17 1.820 2.729 -2.998 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.989 3.787 -3.559 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.664 4.976 -3.545 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.801 4.894 -2.178 1.00 0.00 H new ATOM 220 N LYS A 18 3.577 2.660 -0.192 1.00 0.00 N ATOM 221 CA LYS A 18 4.263 1.745 0.717 1.00 0.00 C ATOM 222 C LYS A 18 3.334 0.596 1.064 1.00 0.00 C ATOM 223 O LYS A 18 3.640 -0.561 0.780 1.00 0.00 O ATOM 224 CB LYS A 18 4.729 2.490 1.977 1.00 0.00 C ATOM 225 CG LYS A 18 5.618 1.650 2.913 1.00 0.00 C ATOM 226 CD LYS A 18 6.802 0.977 2.201 1.00 0.00 C ATOM 227 CE LYS A 18 7.794 0.413 3.220 1.00 0.00 C ATOM 228 NZ LYS A 18 8.837 -0.419 2.585 1.00 0.00 N ATOM 0 H LYS A 18 3.428 3.594 0.191 1.00 0.00 H new ATOM 0 HA LYS A 18 5.151 1.341 0.230 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.278 3.382 1.676 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.853 2.827 2.531 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.000 2.290 3.708 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.007 0.882 3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.438 0.176 1.558 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.305 1.699 1.558 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.266 1.235 3.758 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.255 -0.183 3.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.486 -0.779 3.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.391 -1.219 2.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.370 0.155 1.901 1.00 0.00 H new ATOM 242 N ALA A 19 2.191 0.941 1.654 1.00 0.00 N ATOM 243 CA ALA A 19 1.180 0.009 2.108 1.00 0.00 C ATOM 244 C ALA A 19 0.798 -1.001 1.027 1.00 0.00 C ATOM 245 O ALA A 19 0.604 -2.173 1.341 1.00 0.00 O ATOM 246 CB ALA A 19 -0.064 0.764 2.579 1.00 0.00 C ATOM 0 H ALA A 19 1.942 1.914 1.832 1.00 0.00 H new ATOM 0 HA ALA A 19 1.607 -0.548 2.942 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.816 0.051 2.918 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.203 1.428 3.401 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.467 1.352 1.754 1.00 0.00 H new ATOM 252 N ALA A 20 0.692 -0.561 -0.229 1.00 0.00 N ATOM 253 CA ALA A 20 0.337 -1.387 -1.368 1.00 0.00 C ATOM 254 C ALA A 20 1.398 -2.453 -1.634 1.00 0.00 C ATOM 255 O ALA A 20 1.049 -3.616 -1.832 1.00 0.00 O ATOM 256 CB ALA A 20 0.146 -0.510 -2.609 1.00 0.00 C ATOM 0 H ALA A 20 0.858 0.413 -0.481 1.00 0.00 H new ATOM 0 HA ALA A 20 -0.599 -1.897 -1.139 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -0.120 -1.137 -3.460 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -0.651 0.211 -2.426 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.073 0.021 -2.825 1.00 0.00 H new ATOM 262 N ALA A 21 2.679 -2.074 -1.648 1.00 0.00 N ATOM 263 CA ALA A 21 3.777 -3.010 -1.859 1.00 0.00 C ATOM 264 C ALA A 21 3.905 -3.978 -0.682 1.00 0.00 C ATOM 265 O ALA A 21 4.216 -5.160 -0.846 1.00 0.00 O ATOM 266 CB ALA A 21 5.070 -2.227 -2.082 1.00 0.00 C ATOM 0 H ALA A 21 2.980 -1.109 -1.513 1.00 0.00 H new ATOM 0 HA ALA A 21 3.573 -3.611 -2.745 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.894 -2.923 -2.240 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.962 -1.588 -2.958 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.278 -1.611 -1.207 1.00 0.00 H new ATOM 272 N GLU A 22 3.662 -3.487 0.527 1.00 0.00 N ATOM 273 CA GLU A 22 3.610 -4.269 1.742 1.00 0.00 C ATOM 274 C GLU A 22 2.492 -5.313 1.646 1.00 0.00 C ATOM 275 O GLU A 22 2.679 -6.475 2.021 1.00 0.00 O ATOM 276 CB GLU A 22 3.396 -3.331 2.931 1.00 0.00 C ATOM 277 CG GLU A 22 4.685 -2.643 3.391 1.00 0.00 C ATOM 278 CD GLU A 22 4.490 -1.968 4.748 1.00 0.00 C ATOM 279 OE1 GLU A 22 3.438 -1.334 4.986 1.00 0.00 O ATOM 280 OE2 GLU A 22 5.384 -2.105 5.615 1.00 0.00 O ATOM 0 H GLU A 22 3.490 -2.494 0.687 1.00 0.00 H new ATOM 0 HA GLU A 22 4.550 -4.802 1.884 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.662 -2.572 2.660 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.976 -3.897 3.762 1.00 0.00 H new ATOM 0 HG2 GLU A 22 5.489 -3.376 3.457 1.00 0.00 H new ATOM 0 HG3 GLU A 22 4.990 -1.902 2.652 1.00 0.00 H new ATOM 287 N LEU A 23 1.332 -4.907 1.134 1.00 0.00 N ATOM 288 CA LEU A 23 0.172 -5.746 0.924 1.00 0.00 C ATOM 289 C LEU A 23 0.479 -6.811 -0.127 1.00 0.00 C ATOM 290 O LEU A 23 0.244 -7.986 0.127 1.00 0.00 O ATOM 291 CB LEU A 23 -1.044 -4.860 0.625 1.00 0.00 C ATOM 292 CG LEU A 23 -2.377 -5.626 0.673 1.00 0.00 C ATOM 293 CD1 LEU A 23 -3.446 -4.810 1.410 1.00 0.00 C ATOM 294 CD2 LEU A 23 -2.866 -5.924 -0.738 1.00 0.00 C ATOM 0 H LEU A 23 1.176 -3.941 0.844 1.00 0.00 H new ATOM 0 HA LEU A 23 -0.084 -6.307 1.823 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.076 -4.042 1.345 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -0.925 -4.412 -0.361 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.207 -6.561 1.208 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.381 -5.371 1.432 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -3.116 -4.615 2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -3.603 -3.864 0.892 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.810 -6.466 -0.689 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -3.013 -4.988 -1.277 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.126 -6.531 -1.259 1.00 0.00 H new ATOM 306 N VAL A 24 1.084 -6.441 -1.258 1.00 0.00 N ATOM 307 CA VAL A 24 1.549 -7.364 -2.298 1.00 0.00 C ATOM 308 C VAL A 24 2.495 -8.424 -1.720 1.00 0.00 C ATOM 309 O VAL A 24 2.342 -9.595 -2.068 1.00 0.00 O ATOM 310 CB VAL A 24 2.179 -6.582 -3.464 1.00 0.00 C ATOM 311 CG1 VAL A 24 3.025 -7.438 -4.418 1.00 0.00 C ATOM 312 CG2 VAL A 24 1.092 -5.901 -4.304 1.00 0.00 C ATOM 0 H VAL A 24 1.270 -5.464 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 24 0.690 -7.905 -2.696 1.00 0.00 H new ATOM 0 HB VAL A 24 2.839 -5.859 -2.985 1.00 0.00 H new ATOM 0 HG11 VAL A 24 3.431 -6.808 -5.209 1.00 0.00 H new ATOM 0 HG12 VAL A 24 3.844 -7.898 -3.865 1.00 0.00 H new ATOM 0 HG13 VAL A 24 2.402 -8.217 -4.858 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.556 -5.353 -5.124 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.418 -6.656 -4.708 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.528 -5.209 -3.678 1.00 0.00 H new ATOM 322 N ALA A 25 3.451 -8.060 -0.858 1.00 0.00 N ATOM 323 CA ALA A 25 4.378 -9.020 -0.269 1.00 0.00 C ATOM 324 C ALA A 25 3.625 -10.052 0.576 1.00 0.00 C ATOM 325 O ALA A 25 3.745 -11.256 0.346 1.00 0.00 O ATOM 326 CB ALA A 25 5.450 -8.296 0.547 1.00 0.00 C ATOM 0 H ALA A 25 3.600 -7.098 -0.554 1.00 0.00 H new ATOM 0 HA ALA A 25 4.880 -9.559 -1.072 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.133 -9.027 0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.006 -7.619 -0.102 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.976 -7.725 1.346 1.00 0.00 H new ATOM 332 N ALA A 26 2.791 -9.599 1.517 1.00 0.00 N ATOM 333 CA ALA A 26 1.961 -10.499 2.306 1.00 0.00 C ATOM 334 C ALA A 26 0.982 -11.281 1.422 1.00 0.00 C ATOM 335 O ALA A 26 0.558 -12.382 1.774 1.00 0.00 O ATOM 336 CB ALA A 26 1.201 -9.708 3.369 1.00 0.00 C ATOM 0 H ALA A 26 2.676 -8.612 1.747 1.00 0.00 H new ATOM 0 HA ALA A 26 2.615 -11.222 2.794 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.582 -10.388 3.955 1.00 0.00 H new ATOM 0 HB2 ALA A 26 1.911 -9.206 4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.566 -8.965 2.885 1.00 0.00 H new ATOM 342 N ASN A 27 0.590 -10.724 0.278 1.00 0.00 N ATOM 343 CA ASN A 27 -0.238 -11.381 -0.721 1.00 0.00 C ATOM 344 C ASN A 27 0.530 -12.430 -1.504 1.00 0.00 C ATOM 345 O ASN A 27 -0.101 -13.361 -1.983 1.00 0.00 O ATOM 346 CB ASN A 27 -0.910 -10.363 -1.652 1.00 0.00 C ATOM 347 CG ASN A 27 -2.160 -9.751 -1.038 1.00 0.00 C ATOM 348 OD1 ASN A 27 -2.573 -10.102 0.067 1.00 0.00 O ATOM 349 ND2 ASN A 27 -2.838 -8.878 -1.756 1.00 0.00 N ATOM 0 H ASN A 27 0.850 -9.773 0.016 1.00 0.00 H new ATOM 0 HA ASN A 27 -1.027 -11.906 -0.182 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -0.201 -9.571 -1.891 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -1.171 -10.851 -2.591 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.710 -8.490 -1.397 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.491 -8.591 -2.671 1.00 0.00 H new ATOM 356 N ALA A 28 1.857 -12.348 -1.620 1.00 0.00 N ATOM 357 CA ALA A 28 2.641 -13.403 -2.245 1.00 0.00 C ATOM 358 C ALA A 28 2.618 -14.633 -1.339 1.00 0.00 C ATOM 359 O ALA A 28 2.469 -15.760 -1.820 1.00 0.00 O ATOM 360 CB ALA A 28 4.073 -12.941 -2.499 1.00 0.00 C ATOM 0 H ALA A 28 2.408 -11.557 -1.287 1.00 0.00 H new ATOM 0 HA ALA A 28 2.206 -13.655 -3.212 1.00 0.00 H new ATOM 0 HB1 ALA A 28 4.638 -13.747 -2.967 1.00 0.00 H new ATOM 0 HB2 ALA A 28 4.064 -12.074 -3.160 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.542 -12.671 -1.553 1.00 0.00 H new ATOM 366 N LYS A 29 2.726 -14.410 -0.023 1.00 0.00 N ATOM 367 CA LYS A 29 2.596 -15.447 0.990 1.00 0.00 C ATOM 368 C LYS A 29 1.196 -16.040 0.869 1.00 0.00 C ATOM 369 O LYS A 29 1.049 -17.243 0.672 1.00 0.00 O ATOM 370 CB LYS A 29 2.879 -14.847 2.375 1.00 0.00 C ATOM 371 CG LYS A 29 3.280 -15.882 3.435 1.00 0.00 C ATOM 372 CD LYS A 29 2.099 -16.627 4.071 1.00 0.00 C ATOM 373 CE LYS A 29 2.594 -17.698 5.046 1.00 0.00 C ATOM 374 NZ LYS A 29 3.168 -18.883 4.375 1.00 0.00 N ATOM 0 H LYS A 29 2.909 -13.485 0.367 1.00 0.00 H new ATOM 0 HA LYS A 29 3.320 -16.250 0.848 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.676 -14.109 2.284 1.00 0.00 H new ATOM 0 HB3 LYS A 29 1.991 -14.317 2.718 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.950 -16.610 2.979 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.843 -15.379 4.221 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.457 -15.920 4.596 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.493 -17.090 3.292 1.00 0.00 H new ATOM 0 HE2 LYS A 29 3.347 -17.261 5.702 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.764 -18.014 5.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 3.925 -19.283 4.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.425 -19.597 4.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 3.559 -18.604 3.453 1.00 0.00 H new ATOM 388 N ALA A 30 0.173 -15.188 0.938 1.00 0.00 N ATOM 389 CA ALA A 30 -1.217 -15.574 0.811 1.00 0.00 C ATOM 390 C ALA A 30 -1.481 -16.362 -0.471 1.00 0.00 C ATOM 391 O ALA A 30 -2.219 -17.338 -0.427 1.00 0.00 O ATOM 392 CB ALA A 30 -2.128 -14.345 0.853 1.00 0.00 C ATOM 0 H ALA A 30 0.300 -14.187 1.088 1.00 0.00 H new ATOM 0 HA ALA A 30 -1.441 -16.222 1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -3.167 -14.659 0.756 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -1.993 -13.824 1.801 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.873 -13.675 0.032 1.00 0.00 H new ATOM 398 N ALA A 31 -0.900 -15.968 -1.603 1.00 0.00 N ATOM 399 CA ALA A 31 -1.073 -16.650 -2.873 1.00 0.00 C ATOM 400 C ALA A 31 -0.451 -18.043 -2.829 1.00 0.00 C ATOM 401 O ALA A 31 -0.997 -18.979 -3.407 1.00 0.00 O ATOM 402 CB ALA A 31 -0.457 -15.819 -4.003 1.00 0.00 C ATOM 0 H ALA A 31 -0.288 -15.154 -1.659 1.00 0.00 H new ATOM 0 HA ALA A 31 -2.140 -16.764 -3.064 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -0.592 -16.339 -4.952 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -0.948 -14.847 -4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.607 -15.680 -3.814 1.00 0.00 H new ATOM 408 N ALA A 32 0.699 -18.206 -2.175 1.00 0.00 N ATOM 409 CA ALA A 32 1.326 -19.495 -2.001 1.00 0.00 C ATOM 410 C ALA A 32 0.455 -20.398 -1.126 1.00 0.00 C ATOM 411 O ALA A 32 0.233 -21.560 -1.467 1.00 0.00 O ATOM 412 CB ALA A 32 2.729 -19.317 -1.417 1.00 0.00 C ATOM 0 H ALA A 32 1.217 -17.436 -1.752 1.00 0.00 H new ATOM 0 HA ALA A 32 1.427 -19.982 -2.971 1.00 0.00 H new ATOM 0 HB1 ALA A 32 3.196 -20.293 -1.288 1.00 0.00 H new ATOM 0 HB2 ALA A 32 3.332 -18.713 -2.095 1.00 0.00 H new ATOM 0 HB3 ALA A 32 2.660 -18.818 -0.451 1.00 0.00 H new ATOM 418 N GLU A 33 -0.062 -19.853 -0.026 1.00 0.00 N ATOM 419 CA GLU A 33 -1.003 -20.490 0.879 1.00 0.00 C ATOM 420 C GLU A 33 -2.289 -20.879 0.137 1.00 0.00 C ATOM 421 O GLU A 33 -2.789 -21.990 0.295 1.00 0.00 O ATOM 422 CB GLU A 33 -1.283 -19.492 2.017 1.00 0.00 C ATOM 423 CG GLU A 33 -0.158 -19.386 3.053 1.00 0.00 C ATOM 424 CD GLU A 33 0.119 -20.678 3.817 1.00 0.00 C ATOM 425 OE1 GLU A 33 -0.821 -21.451 4.118 1.00 0.00 O ATOM 426 OE2 GLU A 33 1.304 -20.922 4.135 1.00 0.00 O ATOM 0 H GLU A 33 0.180 -18.907 0.268 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.591 -21.413 1.286 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -1.458 -18.506 1.586 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.202 -19.786 2.524 1.00 0.00 H new ATOM 0 HG2 GLU A 33 0.756 -19.074 2.548 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.411 -18.603 3.768 1.00 0.00 H new ATOM 433 N ALA A 34 -2.810 -19.993 -0.713 1.00 0.00 N ATOM 434 CA ALA A 34 -4.021 -20.205 -1.488 1.00 0.00 C ATOM 435 C ALA A 34 -3.834 -21.367 -2.456 1.00 0.00 C ATOM 436 O ALA A 34 -4.712 -22.225 -2.556 1.00 0.00 O ATOM 437 CB ALA A 34 -4.390 -18.929 -2.250 1.00 0.00 C ATOM 0 H ALA A 34 -2.384 -19.082 -0.882 1.00 0.00 H new ATOM 0 HA ALA A 34 -4.835 -20.451 -0.806 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -5.299 -19.100 -2.827 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -4.557 -18.118 -1.542 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -3.577 -18.660 -2.925 1.00 0.00 H new ATOM 443 N VAL A 35 -2.696 -21.412 -3.152 1.00 0.00 N ATOM 444 CA VAL A 35 -2.376 -22.515 -4.046 1.00 0.00 C ATOM 445 C VAL A 35 -2.225 -23.801 -3.231 1.00 0.00 C ATOM 446 O VAL A 35 -2.736 -24.840 -3.649 1.00 0.00 O ATOM 447 CB VAL A 35 -1.150 -22.143 -4.903 1.00 0.00 C ATOM 448 CG1 VAL A 35 -0.595 -23.323 -5.714 1.00 0.00 C ATOM 449 CG2 VAL A 35 -1.545 -21.029 -5.888 1.00 0.00 C ATOM 0 H VAL A 35 -1.978 -20.688 -3.109 1.00 0.00 H new ATOM 0 HA VAL A 35 -3.183 -22.705 -4.753 1.00 0.00 H new ATOM 0 HB VAL A 35 -0.371 -21.821 -4.212 1.00 0.00 H new ATOM 0 HG11 VAL A 35 0.266 -22.992 -6.294 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -0.291 -24.120 -5.035 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -1.366 -23.695 -6.389 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -0.683 -20.760 -6.498 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -2.350 -21.382 -6.533 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -1.883 -20.155 -5.332 1.00 0.00 H new ATOM 459 N ALA A 36 -1.614 -23.737 -2.045 1.00 0.00 N ATOM 460 CA ALA A 36 -1.473 -24.886 -1.159 1.00 0.00 C ATOM 461 C ALA A 36 -2.833 -25.422 -0.698 1.00 0.00 C ATOM 462 O ALA A 36 -2.973 -26.628 -0.499 1.00 0.00 O ATOM 463 CB ALA A 36 -0.597 -24.524 0.041 1.00 0.00 C ATOM 0 H ALA A 36 -1.203 -22.880 -1.674 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.988 -25.683 -1.723 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.500 -25.391 0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 36 0.390 -24.220 -0.308 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.056 -23.703 0.592 1.00 0.00 H new ATOM 469 N ARG A 37 -3.838 -24.556 -0.519 1.00 0.00 N ATOM 470 CA ARG A 37 -5.206 -24.978 -0.210 1.00 0.00 C ATOM 471 C ARG A 37 -5.904 -25.597 -1.426 1.00 0.00 C ATOM 472 O ARG A 37 -6.894 -26.305 -1.241 1.00 0.00 O ATOM 473 CB ARG A 37 -6.047 -23.787 0.282 1.00 0.00 C ATOM 474 CG ARG A 37 -5.782 -23.387 1.738 1.00 0.00 C ATOM 475 CD ARG A 37 -6.976 -22.564 2.239 1.00 0.00 C ATOM 476 NE ARG A 37 -6.869 -22.231 3.666 1.00 0.00 N ATOM 477 CZ ARG A 37 -7.663 -21.385 4.331 1.00 0.00 C ATOM 478 NH1 ARG A 37 -8.658 -20.761 3.710 1.00 0.00 N ATOM 479 NH2 ARG A 37 -7.471 -21.183 5.627 1.00 0.00 N ATOM 0 H ARG A 37 -3.724 -23.545 -0.585 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.128 -25.732 0.574 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -5.850 -22.928 -0.360 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.103 -24.033 0.171 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.647 -24.274 2.356 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.863 -22.805 1.810 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -7.048 -21.644 1.659 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.896 -23.123 2.067 1.00 0.00 H new ATOM 0 HE ARG A 37 -6.124 -22.684 4.195 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.822 -20.925 2.717 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.258 -20.118 4.226 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.720 -21.672 6.114 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -8.075 -20.538 6.138 1.00 0.00 H new HETATM 493 N NH2 A 38 -5.446 -25.335 -2.644 1.00 0.00 N TER 496 NH2 A 38