USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 222 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 GLY N :NH3+ -102:sc= 0.0521 (180deg=0) USER MOD Single : A 2 SER OG : rot 52:sc= 0.106 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -2.51! C(o=-2.5!,f=-5.1!) USER MOD Single : A 12 LYS NZ :NH3+ -140:sc= 1.18 (180deg=0.597) USER MOD Single : A 13 THR OG1 : rot 74:sc= 1.27 USER MOD Single : A 22 LYS NZ :NH3+ -148:sc= -0.21 (180deg=-0.894) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 73:sc= 0.353 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.463 -16.910 -2.368 1.00 0.00 N ATOM 2 CA GLY A 1 18.511 -16.510 -3.791 1.00 0.00 C ATOM 3 C GLY A 1 17.292 -15.710 -4.196 1.00 0.00 C ATOM 4 O GLY A 1 16.235 -15.818 -3.573 1.00 0.00 O ATOM 0 H1 GLY A 1 19.083 -16.287 -1.811 1.00 0.00 H new ATOM 0 H2 GLY A 1 17.487 -16.830 -2.018 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.786 -17.894 -2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 1 19.409 -15.919 -3.971 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.584 -17.400 -4.416 1.00 0.00 H new ATOM 10 N SER A 2 17.431 -14.925 -5.256 1.00 0.00 N ATOM 11 CA SER A 2 16.362 -14.043 -5.705 1.00 0.00 C ATOM 12 C SER A 2 15.371 -14.776 -6.613 1.00 0.00 C ATOM 13 O SER A 2 14.523 -14.155 -7.253 1.00 0.00 O ATOM 14 CB SER A 2 16.969 -12.847 -6.442 1.00 0.00 C ATOM 15 OG SER A 2 18.246 -13.173 -6.966 1.00 0.00 O ATOM 0 H SER A 2 18.278 -14.881 -5.823 1.00 0.00 H new ATOM 0 HA SER A 2 15.811 -13.698 -4.830 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.307 -12.539 -7.251 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.056 -12.000 -5.761 1.00 0.00 H new ATOM 0 HG SER A 2 18.183 -13.998 -7.491 1.00 0.00 H new ATOM 21 N MET A 3 15.480 -16.098 -6.669 1.00 0.00 N ATOM 22 CA MET A 3 14.610 -16.894 -7.520 1.00 0.00 C ATOM 23 C MET A 3 13.635 -17.715 -6.686 1.00 0.00 C ATOM 24 O MET A 3 12.784 -18.416 -7.226 1.00 0.00 O ATOM 25 CB MET A 3 15.442 -17.816 -8.418 1.00 0.00 C ATOM 26 CG MET A 3 14.709 -18.289 -9.662 1.00 0.00 C ATOM 27 SD MET A 3 14.646 -20.087 -9.787 1.00 0.00 S ATOM 28 CE MET A 3 15.403 -20.344 -11.389 1.00 0.00 C ATOM 0 H MET A 3 16.161 -16.639 -6.136 1.00 0.00 H new ATOM 0 HA MET A 3 14.035 -16.213 -8.148 1.00 0.00 H new ATOM 0 HB2 MET A 3 16.349 -17.292 -8.720 1.00 0.00 H new ATOM 0 HB3 MET A 3 15.754 -18.685 -7.839 1.00 0.00 H new ATOM 0 HG2 MET A 3 13.693 -17.893 -9.654 1.00 0.00 H new ATOM 0 HG3 MET A 3 15.202 -17.884 -10.546 1.00 0.00 H new ATOM 0 HE1 MET A 3 15.436 -21.411 -11.609 1.00 0.00 H new ATOM 0 HE2 MET A 3 14.818 -19.834 -12.154 1.00 0.00 H new ATOM 0 HE3 MET A 3 16.417 -19.944 -11.381 1.00 0.00 H new ATOM 38 N ASN A 4 13.748 -17.615 -5.369 1.00 0.00 N ATOM 39 CA ASN A 4 12.890 -18.390 -4.477 1.00 0.00 C ATOM 40 C ASN A 4 11.485 -17.800 -4.424 1.00 0.00 C ATOM 41 O ASN A 4 11.310 -16.583 -4.379 1.00 0.00 O ATOM 42 CB ASN A 4 13.486 -18.456 -3.071 1.00 0.00 C ATOM 43 CG ASN A 4 12.963 -19.629 -2.261 1.00 0.00 C ATOM 44 OD1 ASN A 4 12.378 -20.568 -2.803 1.00 0.00 O ATOM 45 ND2 ASN A 4 13.163 -19.580 -0.952 1.00 0.00 N ATOM 0 H ASN A 4 14.419 -17.011 -4.895 1.00 0.00 H new ATOM 0 HA ASN A 4 12.825 -19.403 -4.875 1.00 0.00 H new ATOM 0 HB2 ASN A 4 14.571 -18.527 -3.145 1.00 0.00 H new ATOM 0 HB3 ASN A 4 13.263 -17.529 -2.544 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.828 -20.337 -0.356 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.652 -18.785 -0.540 1.00 0.00 H new ATOM 52 N ALA A 5 10.493 -18.673 -4.424 1.00 0.00 N ATOM 53 CA ALA A 5 9.092 -18.252 -4.449 1.00 0.00 C ATOM 54 C ALA A 5 8.568 -17.831 -3.070 1.00 0.00 C ATOM 55 O ALA A 5 8.000 -16.746 -2.935 1.00 0.00 O ATOM 56 CB ALA A 5 8.216 -19.345 -5.047 1.00 0.00 C ATOM 0 H ALA A 5 10.627 -19.684 -4.407 1.00 0.00 H new ATOM 0 HA ALA A 5 9.043 -17.367 -5.083 1.00 0.00 H new ATOM 0 HB1 ALA A 5 7.178 -19.014 -5.057 1.00 0.00 H new ATOM 0 HB2 ALA A 5 8.540 -19.554 -6.066 1.00 0.00 H new ATOM 0 HB3 ALA A 5 8.302 -20.250 -4.446 1.00 0.00 H new ATOM 62 N PRO A 6 8.750 -18.656 -2.015 1.00 0.00 N ATOM 63 CA PRO A 6 8.228 -18.339 -0.684 1.00 0.00 C ATOM 64 C PRO A 6 8.981 -17.185 -0.027 1.00 0.00 C ATOM 65 O PRO A 6 8.636 -16.744 1.066 1.00 0.00 O ATOM 66 CB PRO A 6 8.416 -19.632 0.107 1.00 0.00 C ATOM 67 CG PRO A 6 9.507 -20.365 -0.590 1.00 0.00 C ATOM 68 CD PRO A 6 9.457 -19.948 -2.034 1.00 0.00 C ATOM 0 HA PRO A 6 7.189 -18.011 -0.726 1.00 0.00 H new ATOM 0 HB2 PRO A 6 8.682 -19.424 1.143 1.00 0.00 H new ATOM 0 HB3 PRO A 6 7.498 -20.219 0.125 1.00 0.00 H new ATOM 0 HG2 PRO A 6 10.476 -20.125 -0.152 1.00 0.00 H new ATOM 0 HG3 PRO A 6 9.372 -21.442 -0.494 1.00 0.00 H new ATOM 0 HD2 PRO A 6 10.458 -19.848 -2.454 1.00 0.00 H new ATOM 0 HD3 PRO A 6 8.928 -20.682 -2.642 1.00 0.00 H new ATOM 76 N ALA A 7 10.000 -16.684 -0.714 1.00 0.00 N ATOM 77 CA ALA A 7 10.731 -15.513 -0.254 1.00 0.00 C ATOM 78 C ALA A 7 9.919 -14.255 -0.527 1.00 0.00 C ATOM 79 O ALA A 7 10.173 -13.194 0.043 1.00 0.00 O ATOM 80 CB ALA A 7 12.094 -15.428 -0.931 1.00 0.00 C ATOM 0 H ALA A 7 10.339 -17.073 -1.594 1.00 0.00 H new ATOM 0 HA ALA A 7 10.893 -15.602 0.820 1.00 0.00 H new ATOM 0 HB1 ALA A 7 12.624 -14.545 -0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.674 -16.320 -0.695 1.00 0.00 H new ATOM 0 HB3 ALA A 7 11.960 -15.358 -2.010 1.00 0.00 H new ATOM 86 N ARG A 8 8.929 -14.398 -1.397 1.00 0.00 N ATOM 87 CA ARG A 8 8.059 -13.292 -1.771 1.00 0.00 C ATOM 88 C ARG A 8 6.712 -13.408 -1.070 1.00 0.00 C ATOM 89 O ARG A 8 5.830 -12.568 -1.256 1.00 0.00 O ATOM 90 CB ARG A 8 7.840 -13.279 -3.285 1.00 0.00 C ATOM 91 CG ARG A 8 9.110 -13.486 -4.089 1.00 0.00 C ATOM 92 CD ARG A 8 8.872 -13.260 -5.574 1.00 0.00 C ATOM 93 NE ARG A 8 9.788 -14.041 -6.406 1.00 0.00 N ATOM 94 CZ ARG A 8 11.085 -13.768 -6.546 1.00 0.00 C ATOM 95 NH1 ARG A 8 11.618 -12.738 -5.900 1.00 0.00 N ATOM 96 NH2 ARG A 8 11.845 -14.518 -7.331 1.00 0.00 N ATOM 0 H ARG A 8 8.707 -15.279 -1.861 1.00 0.00 H new ATOM 0 HA ARG A 8 8.542 -12.364 -1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.125 -14.059 -3.546 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.392 -12.327 -3.570 1.00 0.00 H new ATOM 0 HG2 ARG A 8 9.882 -12.802 -3.735 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.483 -14.498 -3.929 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.844 -13.526 -5.820 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.990 -12.201 -5.802 1.00 0.00 H new ATOM 0 HE ARG A 8 9.411 -14.844 -6.910 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.035 -12.157 -5.298 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.610 -12.528 -6.006 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.438 -15.308 -7.831 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.837 -14.305 -7.435 1.00 0.00 H new ATOM 110 N ALA A 9 6.566 -14.448 -0.255 1.00 0.00 N ATOM 111 CA ALA A 9 5.293 -14.748 0.394 1.00 0.00 C ATOM 112 C ALA A 9 4.882 -13.647 1.365 1.00 0.00 C ATOM 113 O ALA A 9 3.703 -13.303 1.459 1.00 0.00 O ATOM 114 CB ALA A 9 5.367 -16.087 1.110 1.00 0.00 C ATOM 0 H ALA A 9 7.317 -15.100 -0.027 1.00 0.00 H new ATOM 0 HA ALA A 9 4.531 -14.803 -0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.411 -16.297 1.589 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.592 -16.873 0.389 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.152 -16.052 1.866 1.00 0.00 H new ATOM 120 N ALA A 10 5.859 -13.097 2.080 1.00 0.00 N ATOM 121 CA ALA A 10 5.607 -12.026 3.035 1.00 0.00 C ATOM 122 C ALA A 10 4.927 -10.840 2.356 1.00 0.00 C ATOM 123 O ALA A 10 3.860 -10.398 2.783 1.00 0.00 O ATOM 124 CB ALA A 10 6.907 -11.590 3.694 1.00 0.00 C ATOM 0 H ALA A 10 6.837 -13.378 2.014 1.00 0.00 H new ATOM 0 HA ALA A 10 4.935 -12.405 3.805 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.704 -10.789 4.405 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.351 -12.436 4.218 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.599 -11.231 2.932 1.00 0.00 H new ATOM 130 N ALA A 11 5.533 -10.352 1.279 1.00 0.00 N ATOM 131 CA ALA A 11 4.987 -9.224 0.533 1.00 0.00 C ATOM 132 C ALA A 11 3.647 -9.581 -0.103 1.00 0.00 C ATOM 133 O ALA A 11 2.736 -8.756 -0.157 1.00 0.00 O ATOM 134 CB ALA A 11 5.972 -8.760 -0.528 1.00 0.00 C ATOM 0 H ALA A 11 6.406 -10.722 0.902 1.00 0.00 H new ATOM 0 HA ALA A 11 4.820 -8.407 1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 11 5.548 -7.918 -1.075 1.00 0.00 H new ATOM 0 HB2 ALA A 11 6.902 -8.451 -0.051 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.173 -9.578 -1.220 1.00 0.00 H new ATOM 140 N LYS A 12 3.529 -10.829 -0.549 1.00 0.00 N ATOM 141 CA LYS A 12 2.312 -11.317 -1.189 1.00 0.00 C ATOM 142 C LYS A 12 1.171 -11.454 -0.182 1.00 0.00 C ATOM 143 O LYS A 12 0.031 -11.733 -0.549 1.00 0.00 O ATOM 144 CB LYS A 12 2.587 -12.664 -1.859 1.00 0.00 C ATOM 145 CG LYS A 12 1.519 -13.082 -2.851 1.00 0.00 C ATOM 146 CD LYS A 12 1.414 -12.104 -4.011 1.00 0.00 C ATOM 147 CE LYS A 12 0.200 -12.402 -4.881 1.00 0.00 C ATOM 148 NZ LYS A 12 -0.623 -11.188 -5.129 1.00 0.00 N ATOM 0 H LYS A 12 4.270 -11.526 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 12 2.007 -10.591 -1.942 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.547 -12.615 -2.372 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.676 -13.431 -1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.747 -14.077 -3.233 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.557 -13.149 -2.343 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.347 -11.086 -3.626 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.319 -12.157 -4.616 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.530 -12.816 -5.834 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.413 -13.163 -4.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.632 -11.437 -5.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.410 -10.471 -4.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.403 -10.806 -6.071 1.00 0.00 H new ATOM 162 N THR A 13 1.483 -11.284 1.088 1.00 0.00 N ATOM 163 CA THR A 13 0.460 -11.283 2.120 1.00 0.00 C ATOM 164 C THR A 13 0.317 -9.903 2.761 1.00 0.00 C ATOM 165 O THR A 13 -0.765 -9.325 2.763 1.00 0.00 O ATOM 166 CB THR A 13 0.753 -12.333 3.206 1.00 0.00 C ATOM 167 OG1 THR A 13 1.289 -13.520 2.608 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.510 -12.682 3.972 1.00 0.00 C ATOM 0 H THR A 13 2.433 -11.145 1.431 1.00 0.00 H new ATOM 0 HA THR A 13 -0.480 -11.541 1.633 1.00 0.00 H new ATOM 0 HB THR A 13 1.480 -11.911 3.900 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.216 -13.359 2.335 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.279 -13.426 4.734 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.906 -11.785 4.448 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.253 -13.086 3.284 1.00 0.00 H new ATOM 176 N ALA A 14 1.419 -9.367 3.273 1.00 0.00 N ATOM 177 CA ALA A 14 1.391 -8.115 4.024 1.00 0.00 C ATOM 178 C ALA A 14 1.080 -6.920 3.128 1.00 0.00 C ATOM 179 O ALA A 14 0.020 -6.300 3.257 1.00 0.00 O ATOM 180 CB ALA A 14 2.716 -7.902 4.744 1.00 0.00 C ATOM 0 H ALA A 14 2.347 -9.781 3.182 1.00 0.00 H new ATOM 0 HA ALA A 14 0.590 -8.192 4.759 1.00 0.00 H new ATOM 0 HB1 ALA A 14 2.681 -6.965 5.300 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.892 -8.727 5.434 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.524 -7.861 4.014 1.00 0.00 H new ATOM 186 N ALA A 15 1.993 -6.608 2.214 1.00 0.00 N ATOM 187 CA ALA A 15 1.820 -5.474 1.309 1.00 0.00 C ATOM 188 C ALA A 15 0.644 -5.705 0.371 1.00 0.00 C ATOM 189 O ALA A 15 0.008 -4.758 -0.099 1.00 0.00 O ATOM 190 CB ALA A 15 3.091 -5.238 0.508 1.00 0.00 C ATOM 0 H ALA A 15 2.862 -7.125 2.079 1.00 0.00 H new ATOM 0 HA ALA A 15 1.612 -4.588 1.909 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.947 -4.390 -0.162 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.916 -5.027 1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 15 3.322 -6.128 -0.078 1.00 0.00 H new ATOM 196 N ASP A 16 0.357 -6.975 0.111 1.00 0.00 N ATOM 197 CA ASP A 16 -0.740 -7.358 -0.766 1.00 0.00 C ATOM 198 C ASP A 16 -2.082 -7.062 -0.109 1.00 0.00 C ATOM 199 O ASP A 16 -2.984 -6.501 -0.732 1.00 0.00 O ATOM 200 CB ASP A 16 -0.640 -8.842 -1.106 1.00 0.00 C ATOM 201 CG ASP A 16 -1.413 -9.207 -2.356 1.00 0.00 C ATOM 202 OD1 ASP A 16 -0.842 -9.106 -3.464 1.00 0.00 O ATOM 203 OD2 ASP A 16 -2.592 -9.608 -2.243 1.00 0.00 O ATOM 0 H ASP A 16 0.875 -7.763 0.500 1.00 0.00 H new ATOM 0 HA ASP A 16 -0.670 -6.775 -1.684 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.408 -9.110 -1.240 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.015 -9.429 -0.267 1.00 0.00 H new ATOM 208 N ALA A 17 -2.199 -7.424 1.166 1.00 0.00 N ATOM 209 CA ALA A 17 -3.415 -7.166 1.925 1.00 0.00 C ATOM 210 C ALA A 17 -3.635 -5.671 2.088 1.00 0.00 C ATOM 211 O ALA A 17 -4.774 -5.204 2.155 1.00 0.00 O ATOM 212 CB ALA A 17 -3.353 -7.839 3.288 1.00 0.00 C ATOM 0 H ALA A 17 -1.465 -7.897 1.694 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.255 -7.585 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.271 -7.633 3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.242 -8.915 3.158 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.501 -7.451 3.847 1.00 0.00 H new ATOM 218 N LEU A 18 -2.539 -4.923 2.151 1.00 0.00 N ATOM 219 CA LEU A 18 -2.606 -3.472 2.248 1.00 0.00 C ATOM 220 C LEU A 18 -3.233 -2.881 0.992 1.00 0.00 C ATOM 221 O LEU A 18 -4.026 -1.945 1.066 1.00 0.00 O ATOM 222 CB LEU A 18 -1.213 -2.882 2.452 1.00 0.00 C ATOM 223 CG LEU A 18 -0.589 -3.129 3.827 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.610 -2.216 4.025 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.611 -2.911 4.936 1.00 0.00 C ATOM 0 H LEU A 18 -1.591 -5.300 2.136 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.227 -3.220 3.108 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.549 -3.292 1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.265 -1.806 2.283 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.257 -4.166 3.874 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.048 -2.398 5.006 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.352 -2.418 3.253 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.290 -1.176 3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.143 -3.093 5.903 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.977 -1.885 4.897 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.446 -3.599 4.802 1.00 0.00 H new ATOM 237 N ALA A 19 -2.875 -3.442 -0.159 1.00 0.00 N ATOM 238 CA ALA A 19 -3.436 -3.007 -1.430 1.00 0.00 C ATOM 239 C ALA A 19 -4.950 -3.183 -1.433 1.00 0.00 C ATOM 240 O ALA A 19 -5.684 -2.331 -1.930 1.00 0.00 O ATOM 241 CB ALA A 19 -2.803 -3.773 -2.582 1.00 0.00 C ATOM 0 H ALA A 19 -2.197 -4.200 -0.236 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.215 -1.948 -1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.234 -3.435 -3.524 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.728 -3.595 -2.590 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.993 -4.839 -2.458 1.00 0.00 H new ATOM 247 N ALA A 20 -5.408 -4.282 -0.842 1.00 0.00 N ATOM 248 CA ALA A 20 -6.833 -4.559 -0.740 1.00 0.00 C ATOM 249 C ALA A 20 -7.495 -3.604 0.244 1.00 0.00 C ATOM 250 O ALA A 20 -8.585 -3.089 -0.010 1.00 0.00 O ATOM 251 CB ALA A 20 -7.061 -6.004 -0.317 1.00 0.00 C ATOM 0 H ALA A 20 -4.810 -4.996 -0.426 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.286 -4.408 -1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.131 -6.197 -0.245 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.620 -6.673 -1.056 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.595 -6.177 0.653 1.00 0.00 H new ATOM 257 N ALA A 21 -6.824 -3.359 1.362 1.00 0.00 N ATOM 258 CA ALA A 21 -7.328 -2.440 2.376 1.00 0.00 C ATOM 259 C ALA A 21 -7.429 -1.019 1.826 1.00 0.00 C ATOM 260 O ALA A 21 -8.396 -0.302 2.096 1.00 0.00 O ATOM 261 CB ALA A 21 -6.436 -2.473 3.607 1.00 0.00 C ATOM 0 H ALA A 21 -5.926 -3.785 1.591 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.330 -2.762 2.660 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.824 -1.782 4.356 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.420 -3.482 4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.424 -2.178 3.331 1.00 0.00 H new ATOM 267 N LYS A 22 -6.436 -0.621 1.038 1.00 0.00 N ATOM 268 CA LYS A 22 -6.432 0.701 0.428 1.00 0.00 C ATOM 269 C LYS A 22 -7.485 0.783 -0.674 1.00 0.00 C ATOM 270 O LYS A 22 -8.072 1.840 -0.909 1.00 0.00 O ATOM 271 CB LYS A 22 -5.045 1.023 -0.130 1.00 0.00 C ATOM 272 CG LYS A 22 -4.212 1.893 0.793 1.00 0.00 C ATOM 273 CD LYS A 22 -3.418 1.055 1.780 1.00 0.00 C ATOM 274 CE LYS A 22 -2.016 1.608 1.979 1.00 0.00 C ATOM 275 NZ LYS A 22 -1.250 1.668 0.707 1.00 0.00 N ATOM 0 H LYS A 22 -5.625 -1.195 0.808 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.677 1.438 1.193 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.512 0.091 -0.318 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.156 1.527 -1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.530 2.504 0.202 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.864 2.577 1.336 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -3.939 1.028 2.737 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.357 0.028 1.421 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -2.079 2.607 2.410 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -1.480 0.985 2.695 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -0.240 1.514 0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.594 0.930 0.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -1.379 2.602 0.268 1.00 0.00 H new ATOM 289 N LYS A 23 -7.728 -0.343 -1.339 1.00 0.00 N ATOM 290 CA LYS A 23 -8.758 -0.420 -2.367 1.00 0.00 C ATOM 291 C LYS A 23 -10.117 -0.167 -1.741 1.00 0.00 C ATOM 292 O LYS A 23 -10.936 0.564 -2.287 1.00 0.00 O ATOM 293 CB LYS A 23 -8.743 -1.793 -3.045 1.00 0.00 C ATOM 294 CG LYS A 23 -9.599 -1.869 -4.302 1.00 0.00 C ATOM 295 CD LYS A 23 -9.054 -0.985 -5.411 1.00 0.00 C ATOM 296 CE LYS A 23 -10.115 -0.026 -5.933 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.067 -0.693 -6.866 1.00 0.00 N ATOM 0 H LYS A 23 -7.224 -1.216 -1.183 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.557 0.339 -3.124 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.715 -2.050 -3.301 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -9.091 -2.542 -2.334 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.644 -2.901 -4.649 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.619 -1.568 -4.065 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.201 -0.418 -5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.691 -1.608 -6.229 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.667 0.395 -5.093 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.630 0.806 -6.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.771 -0.002 -7.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.545 -1.072 -7.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.550 -1.471 -6.372 1.00 0.00 H new ATOM 311 N THR A 24 -10.331 -0.781 -0.588 1.00 0.00 N ATOM 312 CA THR A 24 -11.520 -0.569 0.195 1.00 0.00 C ATOM 313 C THR A 24 -11.687 0.907 0.560 1.00 0.00 C ATOM 314 O THR A 24 -12.766 1.479 0.398 1.00 0.00 O ATOM 315 CB THR A 24 -11.433 -1.416 1.465 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.393 -2.805 1.127 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.602 -1.143 2.366 1.00 0.00 C ATOM 0 H THR A 24 -9.675 -1.443 -0.174 1.00 0.00 H new ATOM 0 HA THR A 24 -12.388 -0.865 -0.394 1.00 0.00 H new ATOM 0 HB THR A 24 -10.518 -1.149 1.994 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.513 -3.026 0.756 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.520 -1.756 3.264 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.608 -0.089 2.645 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.528 -1.385 1.844 1.00 0.00 H new ATOM 325 N ALA A 25 -10.612 1.518 1.047 1.00 0.00 N ATOM 326 CA ALA A 25 -10.627 2.931 1.405 1.00 0.00 C ATOM 327 C ALA A 25 -11.000 3.797 0.204 1.00 0.00 C ATOM 328 O ALA A 25 -11.821 4.708 0.314 1.00 0.00 O ATOM 329 CB ALA A 25 -9.273 3.349 1.959 1.00 0.00 C ATOM 0 H ALA A 25 -9.717 1.055 1.203 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.384 3.078 2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.298 4.406 2.222 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.045 2.759 2.847 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.504 3.181 1.205 1.00 0.00 H new ATOM 335 N ALA A 26 -10.396 3.500 -0.941 1.00 0.00 N ATOM 336 CA ALA A 26 -10.686 4.223 -2.177 1.00 0.00 C ATOM 337 C ALA A 26 -12.120 3.969 -2.627 1.00 0.00 C ATOM 338 O ALA A 26 -12.813 4.881 -3.088 1.00 0.00 O ATOM 339 CB ALA A 26 -9.711 3.818 -3.274 1.00 0.00 C ATOM 0 H ALA A 26 -9.700 2.761 -1.041 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.569 5.289 -1.982 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.942 4.367 -4.187 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.693 4.049 -2.960 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.799 2.748 -3.462 1.00 0.00 H new ATOM 345 N ASP A 27 -12.547 2.722 -2.488 1.00 0.00 N ATOM 346 CA ASP A 27 -13.904 2.311 -2.822 1.00 0.00 C ATOM 347 C ASP A 27 -14.922 3.111 -2.019 1.00 0.00 C ATOM 348 O ASP A 27 -15.860 3.689 -2.574 1.00 0.00 O ATOM 349 CB ASP A 27 -14.070 0.823 -2.525 1.00 0.00 C ATOM 350 CG ASP A 27 -14.986 0.116 -3.502 1.00 0.00 C ATOM 351 OD1 ASP A 27 -14.700 0.136 -4.717 1.00 0.00 O ATOM 352 OD2 ASP A 27 -15.984 -0.488 -3.053 1.00 0.00 O ATOM 0 H ASP A 27 -11.960 1.964 -2.139 1.00 0.00 H new ATOM 0 HA ASP A 27 -14.076 2.498 -3.882 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.091 0.344 -2.544 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.464 0.703 -1.516 1.00 0.00 H new ATOM 357 N ALA A 28 -14.723 3.142 -0.707 1.00 0.00 N ATOM 358 CA ALA A 28 -15.596 3.890 0.187 1.00 0.00 C ATOM 359 C ALA A 28 -15.506 5.388 -0.084 1.00 0.00 C ATOM 360 O ALA A 28 -16.501 6.102 0.004 1.00 0.00 O ATOM 361 CB ALA A 28 -15.241 3.591 1.637 1.00 0.00 C ATOM 0 H ALA A 28 -13.960 2.655 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.623 3.576 0.002 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -15.900 4.156 2.297 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.362 2.525 1.829 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.206 3.878 1.825 1.00 0.00 H new ATOM 367 N ALA A 29 -14.311 5.860 -0.435 1.00 0.00 N ATOM 368 CA ALA A 29 -14.098 7.276 -0.722 1.00 0.00 C ATOM 369 C ALA A 29 -14.919 7.722 -1.928 1.00 0.00 C ATOM 370 O ALA A 29 -15.309 8.887 -2.034 1.00 0.00 O ATOM 371 CB ALA A 29 -12.620 7.556 -0.958 1.00 0.00 C ATOM 0 H ALA A 29 -13.476 5.282 -0.527 1.00 0.00 H new ATOM 0 HA ALA A 29 -14.430 7.847 0.145 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.480 8.616 -1.170 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.052 7.286 -0.068 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.269 6.967 -1.805 1.00 0.00 H new ATOM 377 N ALA A 30 -15.169 6.788 -2.835 1.00 0.00 N ATOM 378 CA ALA A 30 -15.984 7.061 -4.010 1.00 0.00 C ATOM 379 C ALA A 30 -17.456 7.161 -3.635 1.00 0.00 C ATOM 380 O ALA A 30 -18.187 7.990 -4.175 1.00 0.00 O ATOM 381 CB ALA A 30 -15.780 5.983 -5.065 1.00 0.00 C ATOM 0 H ALA A 30 -14.818 5.832 -2.779 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.669 8.018 -4.426 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -16.397 6.204 -5.936 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -14.731 5.957 -5.361 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -16.065 5.014 -4.655 1.00 0.00 H new ATOM 387 N ALA A 31 -17.882 6.330 -2.693 1.00 0.00 N ATOM 388 CA ALA A 31 -19.279 6.303 -2.278 1.00 0.00 C ATOM 389 C ALA A 31 -19.578 7.390 -1.259 1.00 0.00 C ATOM 390 O ALA A 31 -20.736 7.693 -0.966 1.00 0.00 O ATOM 391 CB ALA A 31 -19.645 4.936 -1.724 1.00 0.00 C ATOM 0 H ALA A 31 -17.282 5.667 -2.202 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.891 6.498 -3.159 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.692 4.935 -1.419 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -19.490 4.179 -2.492 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -19.016 4.712 -0.862 1.00 0.00 H new ATOM 397 N ALA A 32 -18.527 7.999 -0.749 1.00 0.00 N ATOM 398 CA ALA A 32 -18.649 9.060 0.243 1.00 0.00 C ATOM 399 C ALA A 32 -18.827 10.414 -0.436 1.00 0.00 C ATOM 400 O ALA A 32 -18.204 11.403 -0.052 1.00 0.00 O ATOM 401 CB ALA A 32 -17.431 9.072 1.154 1.00 0.00 C ATOM 0 H ALA A 32 -17.565 7.777 -1.006 1.00 0.00 H new ATOM 0 HA ALA A 32 -19.534 8.867 0.850 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -17.535 9.869 1.890 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -17.350 8.113 1.666 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -16.534 9.242 0.559 1.00 0.00 H new ATOM 407 N ALA A 33 -19.669 10.442 -1.456 1.00 0.00 N ATOM 408 CA ALA A 33 -19.961 11.673 -2.178 1.00 0.00 C ATOM 409 C ALA A 33 -21.278 12.269 -1.697 1.00 0.00 C ATOM 410 O ALA A 33 -21.595 13.422 -1.984 1.00 0.00 O ATOM 411 CB ALA A 33 -20.010 11.407 -3.674 1.00 0.00 C ATOM 0 H ALA A 33 -20.166 9.622 -1.805 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.165 12.392 -1.981 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -20.229 12.335 -4.202 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.047 11.019 -4.006 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -20.789 10.675 -3.888 1.00 0.00 H new ATOM 417 N ALA A 34 -22.036 11.464 -0.963 1.00 0.00 N ATOM 418 CA ALA A 34 -23.319 11.878 -0.419 1.00 0.00 C ATOM 419 C ALA A 34 -23.734 10.935 0.699 1.00 0.00 C ATOM 420 O ALA A 34 -24.288 9.862 0.446 1.00 0.00 O ATOM 421 CB ALA A 34 -24.382 11.910 -1.511 1.00 0.00 C ATOM 0 H ALA A 34 -21.777 10.506 -0.729 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.219 12.885 -0.014 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -25.334 12.222 -1.083 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -24.085 12.615 -2.287 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.488 10.916 -1.945 1.00 0.00 H new ATOM 427 N ALA A 35 -23.444 11.319 1.932 1.00 0.00 N ATOM 428 CA ALA A 35 -23.744 10.483 3.083 1.00 0.00 C ATOM 429 C ALA A 35 -24.004 11.339 4.313 1.00 0.00 C ATOM 430 O ALA A 35 -23.844 12.575 4.221 1.00 0.00 O ATOM 431 CB ALA A 35 -22.600 9.513 3.345 1.00 0.00 C ATOM 432 OXT ALA A 35 -24.367 10.776 5.367 1.00 0.00 O ATOM 0 H ALA A 35 -22.999 12.208 2.162 1.00 0.00 H new ATOM 0 HA ALA A 35 -24.645 9.909 2.866 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -22.839 8.894 4.210 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -22.455 8.877 2.472 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -21.686 10.073 3.541 1.00 0.00 H new TER 438 ALA A 35