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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0.206 K(o=0.21,f=-2.1!) USER MOD Single : A 12 LYS NZ :NH3+ -150:sc= 1.25 (180deg=1.04) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.143 USER MOD Single : A 22 LYS NZ :NH3+ 164:sc= -0.0356 (180deg=-0.315) USER MOD Single : A 23 LYS NZ :NH3+ 159:sc= 1.23 (180deg=0.114) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 21.758 -11.976 4.426 1.00 0.00 N ATOM 2 CA GLY A 1 21.750 -11.119 3.218 1.00 0.00 C ATOM 3 C GLY A 1 20.668 -11.524 2.242 1.00 0.00 C ATOM 4 O GLY A 1 20.935 -12.220 1.262 1.00 0.00 O ATOM 0 H1 GLY A 1 22.514 -11.664 5.068 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.841 -11.902 4.910 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.925 -12.965 4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.602 -10.080 3.512 1.00 0.00 H new ATOM 0 HA3 GLY A 1 22.721 -11.176 2.727 1.00 0.00 H new ATOM 10 N SER A 2 19.447 -11.084 2.500 1.00 0.00 N ATOM 11 CA SER A 2 18.313 -11.456 1.672 1.00 0.00 C ATOM 12 C SER A 2 17.539 -10.220 1.229 1.00 0.00 C ATOM 13 O SER A 2 16.584 -9.801 1.883 1.00 0.00 O ATOM 14 CB SER A 2 17.393 -12.410 2.435 1.00 0.00 C ATOM 15 OG SER A 2 17.815 -12.567 3.782 1.00 0.00 O ATOM 0 H SER A 2 19.216 -10.467 3.279 1.00 0.00 H new ATOM 0 HA SER A 2 18.689 -11.962 0.783 1.00 0.00 H new ATOM 0 HB2 SER A 2 16.372 -12.029 2.414 1.00 0.00 H new ATOM 0 HB3 SER A 2 17.381 -13.381 1.940 1.00 0.00 H new ATOM 0 HG SER A 2 17.208 -13.181 4.246 1.00 0.00 H new ATOM 21 N MET A 3 17.964 -9.633 0.124 1.00 0.00 N ATOM 22 CA MET A 3 17.285 -8.472 -0.433 1.00 0.00 C ATOM 23 C MET A 3 16.901 -8.747 -1.880 1.00 0.00 C ATOM 24 O MET A 3 16.583 -7.835 -2.645 1.00 0.00 O ATOM 25 CB MET A 3 18.182 -7.235 -0.346 1.00 0.00 C ATOM 26 CG MET A 3 17.657 -6.164 0.597 1.00 0.00 C ATOM 27 SD MET A 3 16.598 -4.968 -0.240 1.00 0.00 S ATOM 28 CE MET A 3 17.704 -3.564 -0.355 1.00 0.00 C ATOM 0 H MET A 3 18.778 -9.941 -0.408 1.00 0.00 H new ATOM 0 HA MET A 3 16.381 -8.280 0.145 1.00 0.00 H new ATOM 0 HB2 MET A 3 19.176 -7.540 -0.018 1.00 0.00 H new ATOM 0 HB3 MET A 3 18.293 -6.807 -1.342 1.00 0.00 H new ATOM 0 HG2 MET A 3 17.098 -6.637 1.404 1.00 0.00 H new ATOM 0 HG3 MET A 3 18.498 -5.643 1.054 1.00 0.00 H new ATOM 0 HE1 MET A 3 17.194 -2.739 -0.851 1.00 0.00 H new ATOM 0 HE2 MET A 3 18.005 -3.255 0.646 1.00 0.00 H new ATOM 0 HE3 MET A 3 18.587 -3.843 -0.930 1.00 0.00 H new ATOM 38 N ASN A 4 16.926 -10.022 -2.235 1.00 0.00 N ATOM 39 CA ASN A 4 16.672 -10.456 -3.602 1.00 0.00 C ATOM 40 C ASN A 4 15.178 -10.593 -3.867 1.00 0.00 C ATOM 41 O ASN A 4 14.353 -10.361 -2.979 1.00 0.00 O ATOM 42 CB ASN A 4 17.365 -11.798 -3.872 1.00 0.00 C ATOM 43 CG ASN A 4 18.678 -11.957 -3.125 1.00 0.00 C ATOM 44 OD1 ASN A 4 18.699 -12.105 -1.902 1.00 0.00 O ATOM 45 ND2 ASN A 4 19.778 -11.928 -3.855 1.00 0.00 N ATOM 0 H ASN A 4 17.122 -10.784 -1.586 1.00 0.00 H new ATOM 0 HA ASN A 4 17.076 -9.697 -4.272 1.00 0.00 H new ATOM 0 HB2 ASN A 4 16.694 -12.609 -3.590 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.550 -11.895 -4.942 1.00 0.00 H new ATOM 0 HD21 ASN A 4 20.689 -12.030 -3.408 1.00 0.00 H new ATOM 0 HD22 ASN A 4 19.716 -11.803 -4.865 1.00 0.00 H new ATOM 52 N ALA A 5 14.843 -10.992 -5.088 1.00 0.00 N ATOM 53 CA ALA A 5 13.453 -11.158 -5.505 1.00 0.00 C ATOM 54 C ALA A 5 12.706 -12.212 -4.678 1.00 0.00 C ATOM 55 O ALA A 5 11.623 -11.930 -4.164 1.00 0.00 O ATOM 56 CB ALA A 5 13.379 -11.489 -6.991 1.00 0.00 C ATOM 0 H ALA A 5 15.524 -11.209 -5.816 1.00 0.00 H new ATOM 0 HA ALA A 5 12.952 -10.207 -5.324 1.00 0.00 H new ATOM 0 HB1 ALA A 5 12.336 -11.610 -7.285 1.00 0.00 H new ATOM 0 HB2 ALA A 5 13.827 -10.679 -7.567 1.00 0.00 H new ATOM 0 HB3 ALA A 5 13.920 -12.415 -7.185 1.00 0.00 H new ATOM 62 N PRO A 6 13.254 -13.440 -4.520 1.00 0.00 N ATOM 63 CA PRO A 6 12.577 -14.504 -3.766 1.00 0.00 C ATOM 64 C PRO A 6 12.431 -14.151 -2.293 1.00 0.00 C ATOM 65 O PRO A 6 11.537 -14.644 -1.605 1.00 0.00 O ATOM 66 CB PRO A 6 13.492 -15.720 -3.944 1.00 0.00 C ATOM 67 CG PRO A 6 14.824 -15.156 -4.283 1.00 0.00 C ATOM 68 CD PRO A 6 14.549 -13.900 -5.056 1.00 0.00 C ATOM 0 HA PRO A 6 11.562 -14.675 -4.123 1.00 0.00 H new ATOM 0 HB2 PRO A 6 13.537 -16.316 -3.033 1.00 0.00 H new ATOM 0 HB3 PRO A 6 13.128 -16.375 -4.736 1.00 0.00 H new ATOM 0 HG2 PRO A 6 15.400 -14.943 -3.382 1.00 0.00 H new ATOM 0 HG3 PRO A 6 15.408 -15.860 -4.875 1.00 0.00 H new ATOM 0 HD2 PRO A 6 15.332 -13.157 -4.905 1.00 0.00 H new ATOM 0 HD3 PRO A 6 14.494 -14.092 -6.127 1.00 0.00 H new ATOM 76 N ALA A 7 13.308 -13.280 -1.822 1.00 0.00 N ATOM 77 CA ALA A 7 13.268 -12.830 -0.439 1.00 0.00 C ATOM 78 C ALA A 7 12.120 -11.857 -0.228 1.00 0.00 C ATOM 79 O ALA A 7 11.551 -11.765 0.859 1.00 0.00 O ATOM 80 CB ALA A 7 14.591 -12.190 -0.048 1.00 0.00 C ATOM 0 H ALA A 7 14.058 -12.869 -2.378 1.00 0.00 H new ATOM 0 HA ALA A 7 13.104 -13.697 0.201 1.00 0.00 H new ATOM 0 HB1 ALA A 7 14.543 -11.859 0.990 1.00 0.00 H new ATOM 0 HB2 ALA A 7 15.394 -12.918 -0.160 1.00 0.00 H new ATOM 0 HB3 ALA A 7 14.785 -11.333 -0.693 1.00 0.00 H new ATOM 86 N ARG A 8 11.772 -11.164 -1.295 1.00 0.00 N ATOM 87 CA ARG A 8 10.713 -10.168 -1.264 1.00 0.00 C ATOM 88 C ARG A 8 9.351 -10.834 -1.400 1.00 0.00 C ATOM 89 O ARG A 8 8.329 -10.259 -1.030 1.00 0.00 O ATOM 90 CB ARG A 8 10.917 -9.149 -2.387 1.00 0.00 C ATOM 91 CG ARG A 8 11.530 -7.841 -1.917 1.00 0.00 C ATOM 92 CD ARG A 8 11.953 -6.974 -3.089 1.00 0.00 C ATOM 93 NE ARG A 8 13.399 -6.764 -3.125 1.00 0.00 N ATOM 94 CZ ARG A 8 13.984 -5.708 -3.693 1.00 0.00 C ATOM 95 NH1 ARG A 8 13.251 -4.780 -4.297 1.00 0.00 N ATOM 96 NH2 ARG A 8 15.303 -5.593 -3.665 1.00 0.00 N ATOM 0 H ARG A 8 12.214 -11.274 -2.208 1.00 0.00 H new ATOM 0 HA ARG A 8 10.751 -9.650 -0.306 1.00 0.00 H new ATOM 0 HB2 ARG A 8 11.558 -9.587 -3.152 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.956 -8.942 -2.857 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.810 -7.300 -1.304 1.00 0.00 H new ATOM 0 HG3 ARG A 8 12.394 -8.049 -1.286 1.00 0.00 H new ATOM 0 HD2 ARG A 8 11.632 -7.442 -4.020 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.449 -6.010 -3.026 1.00 0.00 H new ATOM 0 HE ARG A 8 13.997 -7.467 -2.690 1.00 0.00 H new ATOM 0 HH11 ARG A 8 12.236 -4.873 -4.328 1.00 0.00 H new ATOM 0 HH12 ARG A 8 13.703 -3.975 -4.730 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.868 -6.310 -3.210 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.754 -4.787 -4.098 1.00 0.00 H new ATOM 110 N ALA A 9 9.348 -12.059 -1.913 1.00 0.00 N ATOM 111 CA ALA A 9 8.111 -12.802 -2.131 1.00 0.00 C ATOM 112 C ALA A 9 7.455 -13.204 -0.811 1.00 0.00 C ATOM 113 O ALA A 9 6.268 -13.531 -0.772 1.00 0.00 O ATOM 114 CB ALA A 9 8.385 -14.032 -2.977 1.00 0.00 C ATOM 0 H ALA A 9 10.192 -12.561 -2.187 1.00 0.00 H new ATOM 0 HA ALA A 9 7.417 -12.148 -2.659 1.00 0.00 H new ATOM 0 HB1 ALA A 9 7.456 -14.580 -3.134 1.00 0.00 H new ATOM 0 HB2 ALA A 9 8.794 -13.727 -3.940 1.00 0.00 H new ATOM 0 HB3 ALA A 9 9.102 -14.673 -2.465 1.00 0.00 H new ATOM 120 N ALA A 10 8.229 -13.176 0.266 1.00 0.00 N ATOM 121 CA ALA A 10 7.719 -13.530 1.586 1.00 0.00 C ATOM 122 C ALA A 10 6.850 -12.411 2.157 1.00 0.00 C ATOM 123 O ALA A 10 6.013 -12.640 3.026 1.00 0.00 O ATOM 124 CB ALA A 10 8.871 -13.845 2.530 1.00 0.00 C ATOM 0 H ALA A 10 9.214 -12.911 0.252 1.00 0.00 H new ATOM 0 HA ALA A 10 7.097 -14.419 1.483 1.00 0.00 H new ATOM 0 HB1 ALA A 10 8.476 -14.108 3.511 1.00 0.00 H new ATOM 0 HB2 ALA A 10 9.447 -14.682 2.135 1.00 0.00 H new ATOM 0 HB3 ALA A 10 9.516 -12.971 2.621 1.00 0.00 H new ATOM 130 N ALA A 11 7.037 -11.204 1.640 1.00 0.00 N ATOM 131 CA ALA A 11 6.301 -10.040 2.120 1.00 0.00 C ATOM 132 C ALA A 11 5.039 -9.813 1.293 1.00 0.00 C ATOM 133 O ALA A 11 4.391 -8.768 1.402 1.00 0.00 O ATOM 134 CB ALA A 11 7.191 -8.806 2.085 1.00 0.00 C ATOM 0 H ALA A 11 7.694 -11.004 0.886 1.00 0.00 H new ATOM 0 HA ALA A 11 5.999 -10.226 3.151 1.00 0.00 H new ATOM 0 HB1 ALA A 11 6.631 -7.943 2.445 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.061 -8.966 2.722 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.520 -8.623 1.062 1.00 0.00 H new ATOM 140 N LYS A 12 4.704 -10.802 0.468 1.00 0.00 N ATOM 141 CA LYS A 12 3.550 -10.723 -0.427 1.00 0.00 C ATOM 142 C LYS A 12 2.271 -10.385 0.336 1.00 0.00 C ATOM 143 O LYS A 12 1.681 -9.333 0.122 1.00 0.00 O ATOM 144 CB LYS A 12 3.377 -12.045 -1.177 1.00 0.00 C ATOM 145 CG LYS A 12 2.311 -12.007 -2.265 1.00 0.00 C ATOM 146 CD LYS A 12 1.199 -12.998 -1.977 1.00 0.00 C ATOM 147 CE LYS A 12 0.347 -13.254 -3.207 1.00 0.00 C ATOM 148 NZ LYS A 12 -1.097 -13.050 -2.928 1.00 0.00 N ATOM 0 H LYS A 12 5.222 -11.678 0.400 1.00 0.00 H new ATOM 0 HA LYS A 12 3.736 -9.921 -1.142 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.330 -12.323 -1.627 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.123 -12.826 -0.461 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.896 -11.002 -2.337 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.764 -12.235 -3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.629 -13.937 -1.629 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.571 -12.617 -1.171 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.660 -12.588 -4.011 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.510 -14.274 -3.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.660 -13.675 -3.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.293 -13.273 -1.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.351 -12.059 -3.117 1.00 0.00 H new ATOM 162 N THR A 13 1.853 -11.291 1.217 1.00 0.00 N ATOM 163 CA THR A 13 0.638 -11.127 2.011 1.00 0.00 C ATOM 164 C THR A 13 0.560 -9.772 2.720 1.00 0.00 C ATOM 165 O THR A 13 -0.521 -9.208 2.871 1.00 0.00 O ATOM 166 CB THR A 13 0.547 -12.246 3.056 1.00 0.00 C ATOM 167 OG1 THR A 13 1.499 -13.270 2.741 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.852 -12.836 3.098 1.00 0.00 C ATOM 0 H THR A 13 2.350 -12.163 1.401 1.00 0.00 H new ATOM 0 HA THR A 13 -0.199 -11.177 1.314 1.00 0.00 H new ATOM 0 HB THR A 13 0.769 -11.827 4.037 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.443 -13.985 3.409 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.891 -13.627 3.847 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.568 -12.056 3.357 1.00 0.00 H new ATOM 0 HG23 THR A 13 -1.102 -13.249 2.121 1.00 0.00 H new ATOM 176 N ALA A 14 1.705 -9.252 3.141 1.00 0.00 N ATOM 177 CA ALA A 14 1.748 -7.968 3.827 1.00 0.00 C ATOM 178 C ALA A 14 1.298 -6.847 2.894 1.00 0.00 C ATOM 179 O ALA A 14 0.370 -6.102 3.206 1.00 0.00 O ATOM 180 CB ALA A 14 3.147 -7.695 4.360 1.00 0.00 C ATOM 0 H ALA A 14 2.614 -9.698 3.020 1.00 0.00 H new ATOM 0 HA ALA A 14 1.061 -8.005 4.672 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.161 -6.732 4.870 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.429 -8.480 5.061 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.855 -7.677 3.531 1.00 0.00 H new ATOM 186 N ALA A 15 1.956 -6.746 1.744 1.00 0.00 N ATOM 187 CA ALA A 15 1.598 -5.756 0.735 1.00 0.00 C ATOM 188 C ALA A 15 0.246 -6.080 0.103 1.00 0.00 C ATOM 189 O ALA A 15 -0.436 -5.196 -0.418 1.00 0.00 O ATOM 190 CB ALA A 15 2.680 -5.680 -0.332 1.00 0.00 C ATOM 0 H ALA A 15 2.744 -7.341 1.487 1.00 0.00 H new ATOM 0 HA ALA A 15 1.516 -4.785 1.223 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.402 -4.938 -1.080 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.626 -5.394 0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.789 -6.654 -0.810 1.00 0.00 H new ATOM 196 N ASP A 16 -0.140 -7.349 0.165 1.00 0.00 N ATOM 197 CA ASP A 16 -1.403 -7.805 -0.400 1.00 0.00 C ATOM 198 C ASP A 16 -2.572 -7.288 0.428 1.00 0.00 C ATOM 199 O ASP A 16 -3.568 -6.800 -0.111 1.00 0.00 O ATOM 200 CB ASP A 16 -1.450 -9.333 -0.445 1.00 0.00 C ATOM 201 CG ASP A 16 -2.269 -9.856 -1.611 1.00 0.00 C ATOM 202 OD1 ASP A 16 -3.498 -9.629 -1.629 1.00 0.00 O ATOM 203 OD2 ASP A 16 -1.692 -10.504 -2.510 1.00 0.00 O ATOM 0 H ASP A 16 0.410 -8.086 0.606 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.480 -7.415 -1.415 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.434 -9.722 -0.515 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.871 -9.708 0.488 1.00 0.00 H new ATOM 208 N ALA A 17 -2.436 -7.397 1.744 1.00 0.00 N ATOM 209 CA ALA A 17 -3.457 -6.918 2.664 1.00 0.00 C ATOM 210 C ALA A 17 -3.633 -5.412 2.521 1.00 0.00 C ATOM 211 O ALA A 17 -4.752 -4.896 2.536 1.00 0.00 O ATOM 212 CB ALA A 17 -3.085 -7.276 4.094 1.00 0.00 C ATOM 0 H ALA A 17 -1.624 -7.815 2.198 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.403 -7.401 2.420 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.857 -6.912 4.773 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.000 -8.359 4.188 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.131 -6.814 4.348 1.00 0.00 H new ATOM 218 N LEU A 18 -2.514 -4.714 2.361 1.00 0.00 N ATOM 219 CA LEU A 18 -2.531 -3.268 2.200 1.00 0.00 C ATOM 220 C LEU A 18 -3.194 -2.883 0.885 1.00 0.00 C ATOM 221 O LEU A 18 -3.968 -1.930 0.832 1.00 0.00 O ATOM 222 CB LEU A 18 -1.111 -2.711 2.245 1.00 0.00 C ATOM 223 CG LEU A 18 -0.422 -2.804 3.606 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.943 -2.147 3.542 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.274 -2.156 4.690 1.00 0.00 C ATOM 0 H LEU A 18 -1.583 -5.129 2.340 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.106 -2.841 3.022 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.505 -3.243 1.511 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.137 -1.665 1.939 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.296 -3.857 3.859 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.427 -2.218 4.516 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.555 -2.652 2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.829 -1.098 3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.763 -2.234 5.650 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.433 -1.105 4.448 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.236 -2.664 4.749 1.00 0.00 H new ATOM 237 N ALA A 19 -2.884 -3.632 -0.167 1.00 0.00 N ATOM 238 CA ALA A 19 -3.481 -3.407 -1.478 1.00 0.00 C ATOM 239 C ALA A 19 -5.004 -3.451 -1.402 1.00 0.00 C ATOM 240 O ALA A 19 -5.686 -2.588 -1.955 1.00 0.00 O ATOM 241 CB ALA A 19 -2.970 -4.435 -2.479 1.00 0.00 C ATOM 0 H ALA A 19 -2.219 -4.405 -0.137 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.188 -2.413 -1.816 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.426 -4.253 -3.452 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.886 -4.352 -2.564 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.232 -5.437 -2.138 1.00 0.00 H new ATOM 247 N ALA A 20 -5.528 -4.454 -0.707 1.00 0.00 N ATOM 248 CA ALA A 20 -6.968 -4.595 -0.532 1.00 0.00 C ATOM 249 C ALA A 20 -7.524 -3.470 0.339 1.00 0.00 C ATOM 250 O ALA A 20 -8.541 -2.855 0.008 1.00 0.00 O ATOM 251 CB ALA A 20 -7.295 -5.949 0.081 1.00 0.00 C ATOM 0 H ALA A 20 -4.976 -5.183 -0.255 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.439 -4.530 -1.513 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.374 -6.041 0.206 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.937 -6.742 -0.576 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.808 -6.036 1.053 1.00 0.00 H new ATOM 257 N ALA A 21 -6.837 -3.196 1.443 1.00 0.00 N ATOM 258 CA ALA A 21 -7.260 -2.162 2.381 1.00 0.00 C ATOM 259 C ALA A 21 -7.294 -0.791 1.716 1.00 0.00 C ATOM 260 O ALA A 21 -8.251 -0.034 1.886 1.00 0.00 O ATOM 261 CB ALA A 21 -6.338 -2.139 3.592 1.00 0.00 C ATOM 0 H ALA A 21 -5.980 -3.679 1.711 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.272 -2.400 2.710 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.665 -1.363 4.284 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.370 -3.107 4.092 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.318 -1.931 3.269 1.00 0.00 H new ATOM 267 N LYS A 22 -6.259 -0.487 0.942 1.00 0.00 N ATOM 268 CA LYS A 22 -6.151 0.802 0.270 1.00 0.00 C ATOM 269 C LYS A 22 -7.217 0.932 -0.813 1.00 0.00 C ATOM 270 O LYS A 22 -7.819 1.993 -0.988 1.00 0.00 O ATOM 271 CB LYS A 22 -4.760 0.955 -0.351 1.00 0.00 C ATOM 272 CG LYS A 22 -3.785 1.770 0.487 1.00 0.00 C ATOM 273 CD LYS A 22 -3.897 1.448 1.970 1.00 0.00 C ATOM 274 CE LYS A 22 -3.050 2.387 2.812 1.00 0.00 C ATOM 275 NZ LYS A 22 -3.520 3.793 2.726 1.00 0.00 N ATOM 0 H LYS A 22 -5.479 -1.119 0.764 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.304 1.590 1.008 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.338 -0.036 -0.516 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.861 1.425 -1.329 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -2.767 1.575 0.150 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.974 2.832 0.332 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.939 1.520 2.281 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.583 0.419 2.144 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.073 2.061 3.852 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.012 2.331 2.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.105 4.346 3.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -3.228 4.202 1.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.557 3.817 2.799 1.00 0.00 H new ATOM 289 N LYS A 23 -7.446 -0.164 -1.529 1.00 0.00 N ATOM 290 CA LYS A 23 -8.436 -0.197 -2.592 1.00 0.00 C ATOM 291 C LYS A 23 -9.810 0.088 -2.029 1.00 0.00 C ATOM 292 O LYS A 23 -10.488 1.015 -2.458 1.00 0.00 O ATOM 293 CB LYS A 23 -8.437 -1.565 -3.277 1.00 0.00 C ATOM 294 CG LYS A 23 -9.592 -1.770 -4.251 1.00 0.00 C ATOM 295 CD LYS A 23 -9.525 -0.809 -5.430 1.00 0.00 C ATOM 296 CE LYS A 23 -10.706 -1.003 -6.371 1.00 0.00 C ATOM 297 NZ LYS A 23 -11.323 0.293 -6.766 1.00 0.00 N ATOM 0 H LYS A 23 -6.953 -1.046 -1.388 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.181 0.567 -3.326 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.496 -1.692 -3.813 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.477 -2.342 -2.514 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.577 -2.796 -4.619 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -10.537 -1.633 -3.726 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.514 0.218 -5.064 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.594 -0.964 -5.975 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -10.375 -1.534 -7.264 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.456 -1.629 -5.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -11.863 0.167 -7.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.961 0.618 -6.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.577 1.001 -6.916 1.00 0.00 H new ATOM 311 N THR A 24 -10.195 -0.713 -1.057 1.00 0.00 N ATOM 312 CA THR A 24 -11.495 -0.628 -0.451 1.00 0.00 C ATOM 313 C THR A 24 -11.728 0.728 0.228 1.00 0.00 C ATOM 314 O THR A 24 -12.821 1.288 0.137 1.00 0.00 O ATOM 315 CB THR A 24 -11.649 -1.770 0.555 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.925 -2.993 -0.139 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.742 -1.477 1.549 1.00 0.00 C ATOM 0 H THR A 24 -9.604 -1.446 -0.666 1.00 0.00 H new ATOM 0 HA THR A 24 -12.248 -0.718 -1.234 1.00 0.00 H new ATOM 0 HB THR A 24 -10.714 -1.870 1.106 1.00 0.00 H new ATOM 0 HG1 THR A 24 -12.021 -3.722 0.509 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.828 -2.307 2.251 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.503 -0.564 2.094 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.688 -1.348 1.022 1.00 0.00 H new ATOM 325 N ALA A 25 -10.700 1.255 0.892 1.00 0.00 N ATOM 326 CA ALA A 25 -10.811 2.550 1.556 1.00 0.00 C ATOM 327 C ALA A 25 -11.184 3.637 0.553 1.00 0.00 C ATOM 328 O ALA A 25 -12.152 4.376 0.748 1.00 0.00 O ATOM 329 CB ALA A 25 -9.509 2.902 2.263 1.00 0.00 C ATOM 0 H ALA A 25 -9.788 0.808 0.983 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.602 2.485 2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.611 3.871 2.752 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.283 2.141 3.009 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.700 2.947 1.534 1.00 0.00 H new ATOM 335 N ALA A 26 -10.412 3.712 -0.526 1.00 0.00 N ATOM 336 CA ALA A 26 -10.675 4.675 -1.591 1.00 0.00 C ATOM 337 C ALA A 26 -11.972 4.342 -2.320 1.00 0.00 C ATOM 338 O ALA A 26 -12.690 5.233 -2.764 1.00 0.00 O ATOM 339 CB ALA A 26 -9.515 4.716 -2.570 1.00 0.00 C ATOM 0 H ALA A 26 -9.599 3.118 -0.687 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.783 5.660 -1.136 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.729 5.439 -3.357 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.606 5.009 -2.045 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.377 3.729 -3.012 1.00 0.00 H new ATOM 345 N ASP A 27 -12.260 3.052 -2.430 1.00 0.00 N ATOM 346 CA ASP A 27 -13.495 2.577 -3.049 1.00 0.00 C ATOM 347 C ASP A 27 -14.711 3.147 -2.327 1.00 0.00 C ATOM 348 O ASP A 27 -15.614 3.704 -2.948 1.00 0.00 O ATOM 349 CB ASP A 27 -13.542 1.048 -3.009 1.00 0.00 C ATOM 350 CG ASP A 27 -14.050 0.435 -4.298 1.00 0.00 C ATOM 351 OD1 ASP A 27 -13.534 0.796 -5.378 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.949 -0.429 -4.233 1.00 0.00 O ATOM 0 H ASP A 27 -11.649 2.307 -2.095 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.514 2.914 -4.085 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -12.543 0.665 -2.801 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.183 0.732 -2.186 1.00 0.00 H new ATOM 357 N ALA A 28 -14.713 3.013 -1.008 1.00 0.00 N ATOM 358 CA ALA A 28 -15.790 3.538 -0.180 1.00 0.00 C ATOM 359 C ALA A 28 -15.816 5.064 -0.210 1.00 0.00 C ATOM 360 O ALA A 28 -16.885 5.674 -0.200 1.00 0.00 O ATOM 361 CB ALA A 28 -15.644 3.038 1.248 1.00 0.00 C ATOM 0 H ALA A 28 -13.975 2.542 -0.485 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.736 3.179 -0.586 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.455 3.437 1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.684 1.949 1.258 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.688 3.369 1.654 1.00 0.00 H new ATOM 367 N ALA A 29 -14.636 5.671 -0.266 1.00 0.00 N ATOM 368 CA ALA A 29 -14.519 7.124 -0.295 1.00 0.00 C ATOM 369 C ALA A 29 -15.029 7.679 -1.621 1.00 0.00 C ATOM 370 O ALA A 29 -15.638 8.746 -1.671 1.00 0.00 O ATOM 371 CB ALA A 29 -13.076 7.543 -0.065 1.00 0.00 C ATOM 0 H ALA A 29 -13.744 5.177 -0.292 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.133 7.534 0.507 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -13.005 8.630 -0.089 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.742 7.179 0.907 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.445 7.120 -0.847 1.00 0.00 H new ATOM 377 N ALA A 30 -14.780 6.938 -2.695 1.00 0.00 N ATOM 378 CA ALA A 30 -15.249 7.317 -4.019 1.00 0.00 C ATOM 379 C ALA A 30 -16.770 7.307 -4.071 1.00 0.00 C ATOM 380 O ALA A 30 -17.389 8.167 -4.697 1.00 0.00 O ATOM 381 CB ALA A 30 -14.680 6.377 -5.067 1.00 0.00 C ATOM 0 H ALA A 30 -14.252 6.066 -2.672 1.00 0.00 H new ATOM 0 HA ALA A 30 -14.904 8.329 -4.231 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -15.039 6.672 -6.053 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.591 6.426 -5.047 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -15.001 5.357 -4.854 1.00 0.00 H new ATOM 387 N ALA A 31 -17.365 6.339 -3.383 1.00 0.00 N ATOM 388 CA ALA A 31 -18.816 6.210 -3.330 1.00 0.00 C ATOM 389 C ALA A 31 -19.407 7.093 -2.235 1.00 0.00 C ATOM 390 O ALA A 31 -20.563 6.932 -1.844 1.00 0.00 O ATOM 391 CB ALA A 31 -19.209 4.755 -3.108 1.00 0.00 C ATOM 0 H ALA A 31 -16.861 5.629 -2.852 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.221 6.543 -4.286 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.295 4.673 -3.070 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.827 4.146 -3.927 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.786 4.403 -2.167 1.00 0.00 H new ATOM 397 N ALA A 32 -18.598 8.004 -1.717 1.00 0.00 N ATOM 398 CA ALA A 32 -19.060 8.963 -0.724 1.00 0.00 C ATOM 399 C ALA A 32 -19.298 10.327 -1.361 1.00 0.00 C ATOM 400 O ALA A 32 -19.129 11.361 -0.716 1.00 0.00 O ATOM 401 CB ALA A 32 -18.065 9.071 0.421 1.00 0.00 C ATOM 0 H ALA A 32 -17.614 8.100 -1.969 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.008 8.606 -0.321 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -18.429 9.793 1.152 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -17.952 8.097 0.898 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.100 9.401 0.035 1.00 0.00 H new ATOM 407 N ALA A 33 -19.684 10.319 -2.626 1.00 0.00 N ATOM 408 CA ALA A 33 -19.923 11.555 -3.361 1.00 0.00 C ATOM 409 C ALA A 33 -21.369 11.991 -3.196 1.00 0.00 C ATOM 410 O ALA A 33 -21.679 13.183 -3.193 1.00 0.00 O ATOM 411 CB ALA A 33 -19.585 11.378 -4.833 1.00 0.00 C ATOM 0 H ALA A 33 -19.840 9.469 -3.169 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.275 12.331 -2.954 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -19.770 12.312 -5.364 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -18.535 11.105 -4.935 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -20.207 10.590 -5.257 1.00 0.00 H new ATOM 417 N ALA A 34 -22.250 11.014 -3.067 1.00 0.00 N ATOM 418 CA ALA A 34 -23.654 11.278 -2.802 1.00 0.00 C ATOM 419 C ALA A 34 -23.972 11.004 -1.337 1.00 0.00 C ATOM 420 O ALA A 34 -24.773 10.123 -1.010 1.00 0.00 O ATOM 421 CB ALA A 34 -24.539 10.439 -3.713 1.00 0.00 C ATOM 0 H ALA A 34 -22.016 10.024 -3.142 1.00 0.00 H new ATOM 0 HA ALA A 34 -23.857 12.329 -3.010 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -25.586 10.651 -3.499 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -24.325 10.683 -4.754 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -24.340 9.381 -3.540 1.00 0.00 H new ATOM 427 N ALA A 35 -23.325 11.756 -0.459 1.00 0.00 N ATOM 428 CA ALA A 35 -23.508 11.601 0.976 1.00 0.00 C ATOM 429 C ALA A 35 -23.591 12.964 1.644 1.00 0.00 C ATOM 430 O ALA A 35 -24.330 13.102 2.639 1.00 0.00 O ATOM 431 CB ALA A 35 -22.366 10.788 1.569 1.00 0.00 C ATOM 432 OXT ALA A 35 -22.923 13.897 1.156 1.00 0.00 O ATOM 0 H ALA A 35 -22.662 12.486 -0.719 1.00 0.00 H new ATOM 0 HA ALA A 35 -24.442 11.068 1.155 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -22.516 10.680 2.643 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -22.342 9.802 1.105 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -21.421 11.299 1.384 1.00 0.00 H new TER 438 ALA A 35