USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=4 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= 0.0996 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.579 X(o=-0.58,f=-0.7) USER MOD Single : A 12 LYS NZ :NH3+ -139:sc= 1.29 (180deg=-0.494) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.14 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 80:sc= 0.265 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.186 -12.409 1.138 1.00 0.00 N ATOM 2 CA GLY A 1 17.877 -13.587 0.294 1.00 0.00 C ATOM 3 C GLY A 1 16.578 -13.404 -0.460 1.00 0.00 C ATOM 4 O GLY A 1 15.546 -13.946 -0.072 1.00 0.00 O ATOM 0 H1 GLY A 1 19.082 -12.568 1.641 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.271 -11.564 0.537 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.422 -12.267 1.829 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.689 -13.752 -0.414 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.813 -14.477 0.920 1.00 0.00 H new ATOM 10 N SER A 2 16.631 -12.634 -1.537 1.00 0.00 N ATOM 11 CA SER A 2 15.432 -12.294 -2.293 1.00 0.00 C ATOM 12 C SER A 2 15.062 -13.392 -3.290 1.00 0.00 C ATOM 13 O SER A 2 13.938 -13.441 -3.780 1.00 0.00 O ATOM 14 CB SER A 2 15.645 -10.969 -3.028 1.00 0.00 C ATOM 15 OG SER A 2 16.979 -10.504 -2.859 1.00 0.00 O ATOM 0 H SER A 2 17.492 -12.232 -1.908 1.00 0.00 H new ATOM 0 HA SER A 2 14.606 -12.196 -1.588 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.432 -11.099 -4.089 1.00 0.00 H new ATOM 0 HB3 SER A 2 14.945 -10.223 -2.652 1.00 0.00 H new ATOM 0 HG SER A 2 17.093 -9.657 -3.338 1.00 0.00 H new ATOM 21 N MET A 3 16.005 -14.284 -3.573 1.00 0.00 N ATOM 22 CA MET A 3 15.802 -15.317 -4.583 1.00 0.00 C ATOM 23 C MET A 3 15.347 -16.635 -3.953 1.00 0.00 C ATOM 24 O MET A 3 15.797 -17.718 -4.345 1.00 0.00 O ATOM 25 CB MET A 3 17.088 -15.530 -5.387 1.00 0.00 C ATOM 26 CG MET A 3 16.857 -16.029 -6.809 1.00 0.00 C ATOM 27 SD MET A 3 15.153 -15.823 -7.369 1.00 0.00 S ATOM 28 CE MET A 3 14.874 -17.400 -8.168 1.00 0.00 C ATOM 0 H MET A 3 16.917 -14.313 -3.118 1.00 0.00 H new ATOM 0 HA MET A 3 15.013 -14.978 -5.254 1.00 0.00 H new ATOM 0 HB2 MET A 3 17.638 -14.590 -5.428 1.00 0.00 H new ATOM 0 HB3 MET A 3 17.719 -16.246 -4.860 1.00 0.00 H new ATOM 0 HG2 MET A 3 17.522 -15.494 -7.487 1.00 0.00 H new ATOM 0 HG3 MET A 3 17.126 -17.084 -6.865 1.00 0.00 H new ATOM 0 HE1 MET A 3 13.861 -17.431 -8.568 1.00 0.00 H new ATOM 0 HE2 MET A 3 15.589 -17.528 -8.981 1.00 0.00 H new ATOM 0 HE3 MET A 3 15.002 -18.203 -7.442 1.00 0.00 H new ATOM 38 N ASN A 4 14.454 -16.547 -2.979 1.00 0.00 N ATOM 39 CA ASN A 4 13.909 -17.727 -2.341 1.00 0.00 C ATOM 40 C ASN A 4 12.393 -17.639 -2.265 1.00 0.00 C ATOM 41 O ASN A 4 11.835 -16.546 -2.170 1.00 0.00 O ATOM 42 CB ASN A 4 14.499 -17.892 -0.946 1.00 0.00 C ATOM 43 CG ASN A 4 14.810 -19.336 -0.630 1.00 0.00 C ATOM 44 OD1 ASN A 4 15.354 -20.062 -1.459 1.00 0.00 O ATOM 45 ND2 ASN A 4 14.481 -19.757 0.574 1.00 0.00 N ATOM 0 H ASN A 4 14.093 -15.665 -2.615 1.00 0.00 H new ATOM 0 HA ASN A 4 14.175 -18.598 -2.939 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.410 -17.299 -0.865 1.00 0.00 H new ATOM 0 HB3 ASN A 4 13.798 -17.502 -0.208 1.00 0.00 H new ATOM 0 HD21 ASN A 4 14.677 -20.720 0.849 1.00 0.00 H new ATOM 0 HD22 ASN A 4 14.031 -19.120 1.231 1.00 0.00 H new ATOM 52 N ALA A 5 11.742 -18.793 -2.298 1.00 0.00 N ATOM 53 CA ALA A 5 10.282 -18.865 -2.326 1.00 0.00 C ATOM 54 C ALA A 5 9.629 -18.201 -1.104 1.00 0.00 C ATOM 55 O ALA A 5 8.743 -17.363 -1.270 1.00 0.00 O ATOM 56 CB ALA A 5 9.821 -20.310 -2.469 1.00 0.00 C ATOM 0 H ALA A 5 12.204 -19.702 -2.306 1.00 0.00 H new ATOM 0 HA ALA A 5 9.954 -18.300 -3.198 1.00 0.00 H new ATOM 0 HB1 ALA A 5 8.732 -20.344 -2.488 1.00 0.00 H new ATOM 0 HB2 ALA A 5 10.213 -20.727 -3.396 1.00 0.00 H new ATOM 0 HB3 ALA A 5 10.188 -20.894 -1.625 1.00 0.00 H new ATOM 62 N PRO A 6 10.042 -18.547 0.142 1.00 0.00 N ATOM 63 CA PRO A 6 9.457 -17.954 1.352 1.00 0.00 C ATOM 64 C PRO A 6 9.486 -16.429 1.340 1.00 0.00 C ATOM 65 O PRO A 6 8.551 -15.777 1.803 1.00 0.00 O ATOM 66 CB PRO A 6 10.345 -18.481 2.475 1.00 0.00 C ATOM 67 CG PRO A 6 10.893 -19.757 1.954 1.00 0.00 C ATOM 68 CD PRO A 6 11.074 -19.549 0.480 1.00 0.00 C ATOM 0 HA PRO A 6 8.404 -18.218 1.453 1.00 0.00 H new ATOM 0 HB2 PRO A 6 11.141 -17.776 2.714 1.00 0.00 H new ATOM 0 HB3 PRO A 6 9.774 -18.639 3.390 1.00 0.00 H new ATOM 0 HG2 PRO A 6 11.841 -20.001 2.434 1.00 0.00 H new ATOM 0 HG3 PRO A 6 10.213 -20.585 2.152 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.075 -19.188 0.246 1.00 0.00 H new ATOM 0 HD3 PRO A 6 10.931 -20.475 -0.076 1.00 0.00 H new ATOM 76 N ALA A 7 10.558 -15.869 0.797 1.00 0.00 N ATOM 77 CA ALA A 7 10.721 -14.419 0.728 1.00 0.00 C ATOM 78 C ALA A 7 9.649 -13.792 -0.150 1.00 0.00 C ATOM 79 O ALA A 7 9.116 -12.724 0.158 1.00 0.00 O ATOM 80 CB ALA A 7 12.104 -14.064 0.206 1.00 0.00 C ATOM 0 H ALA A 7 11.332 -16.398 0.395 1.00 0.00 H new ATOM 0 HA ALA A 7 10.613 -14.019 1.736 1.00 0.00 H new ATOM 0 HB1 ALA A 7 12.209 -12.980 0.161 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.861 -14.474 0.874 1.00 0.00 H new ATOM 0 HB3 ALA A 7 12.235 -14.483 -0.792 1.00 0.00 H new ATOM 86 N ARG A 8 9.324 -14.482 -1.225 1.00 0.00 N ATOM 87 CA ARG A 8 8.324 -14.010 -2.175 1.00 0.00 C ATOM 88 C ARG A 8 6.933 -14.065 -1.556 1.00 0.00 C ATOM 89 O ARG A 8 6.084 -13.215 -1.826 1.00 0.00 O ATOM 90 CB ARG A 8 8.356 -14.849 -3.455 1.00 0.00 C ATOM 91 CG ARG A 8 9.754 -15.051 -4.014 1.00 0.00 C ATOM 92 CD ARG A 8 9.836 -14.619 -5.467 1.00 0.00 C ATOM 93 NE ARG A 8 10.915 -13.663 -5.697 1.00 0.00 N ATOM 94 CZ ARG A 8 12.001 -13.912 -6.420 1.00 0.00 C ATOM 95 NH1 ARG A 8 12.143 -15.072 -7.056 1.00 0.00 N ATOM 96 NH2 ARG A 8 12.938 -12.981 -6.525 1.00 0.00 N ATOM 0 H ARG A 8 9.740 -15.381 -1.468 1.00 0.00 H new ATOM 0 HA ARG A 8 8.559 -12.976 -2.428 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.910 -15.823 -3.253 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.737 -14.366 -4.212 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.470 -14.481 -3.422 1.00 0.00 H new ATOM 0 HG3 ARG A 8 10.034 -16.101 -3.928 1.00 0.00 H new ATOM 0 HD2 ARG A 8 9.989 -15.495 -6.097 1.00 0.00 H new ATOM 0 HD3 ARG A 8 8.887 -14.173 -5.766 1.00 0.00 H new ATOM 0 HE ARG A 8 10.829 -12.739 -5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.413 -15.782 -6.991 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.982 -15.252 -7.608 1.00 0.00 H new ATOM 0 HH21 ARG A 8 12.821 -12.084 -6.053 1.00 0.00 H new ATOM 0 HH22 ARG A 8 13.776 -13.161 -7.078 1.00 0.00 H new ATOM 110 N ALA A 9 6.719 -15.070 -0.714 1.00 0.00 N ATOM 111 CA ALA A 9 5.436 -15.260 -0.049 1.00 0.00 C ATOM 112 C ALA A 9 5.266 -14.281 1.110 1.00 0.00 C ATOM 113 O ALA A 9 4.229 -13.628 1.238 1.00 0.00 O ATOM 114 CB ALA A 9 5.314 -16.695 0.450 1.00 0.00 C ATOM 0 H ALA A 9 7.422 -15.769 -0.475 1.00 0.00 H new ATOM 0 HA ALA A 9 4.645 -15.065 -0.773 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.352 -16.827 0.945 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.385 -17.381 -0.394 1.00 0.00 H new ATOM 0 HB3 ALA A 9 6.118 -16.904 1.156 1.00 0.00 H new ATOM 120 N ALA A 10 6.302 -14.161 1.936 1.00 0.00 N ATOM 121 CA ALA A 10 6.247 -13.315 3.127 1.00 0.00 C ATOM 122 C ALA A 10 6.097 -11.843 2.762 1.00 0.00 C ATOM 123 O ALA A 10 5.427 -11.084 3.465 1.00 0.00 O ATOM 124 CB ALA A 10 7.492 -13.522 3.974 1.00 0.00 C ATOM 0 H ALA A 10 7.193 -14.640 1.803 1.00 0.00 H new ATOM 0 HA ALA A 10 5.368 -13.606 3.703 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.440 -12.887 4.858 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.554 -14.566 4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 10 8.376 -13.262 3.392 1.00 0.00 H new ATOM 130 N ALA A 11 6.719 -11.437 1.662 1.00 0.00 N ATOM 131 CA ALA A 11 6.645 -10.052 1.218 1.00 0.00 C ATOM 132 C ALA A 11 5.367 -9.798 0.422 1.00 0.00 C ATOM 133 O ALA A 11 5.057 -8.657 0.067 1.00 0.00 O ATOM 134 CB ALA A 11 7.870 -9.691 0.390 1.00 0.00 C ATOM 0 H ALA A 11 7.278 -12.045 1.063 1.00 0.00 H new ATOM 0 HA ALA A 11 6.623 -9.415 2.102 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.798 -8.653 0.067 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.768 -9.821 0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.923 -10.340 -0.484 1.00 0.00 H new ATOM 140 N LYS A 12 4.625 -10.860 0.149 1.00 0.00 N ATOM 141 CA LYS A 12 3.402 -10.753 -0.626 1.00 0.00 C ATOM 142 C LYS A 12 2.218 -10.425 0.272 1.00 0.00 C ATOM 143 O LYS A 12 1.643 -9.348 0.165 1.00 0.00 O ATOM 144 CB LYS A 12 3.133 -12.047 -1.390 1.00 0.00 C ATOM 145 CG LYS A 12 2.780 -11.826 -2.852 1.00 0.00 C ATOM 146 CD LYS A 12 1.286 -11.600 -3.037 1.00 0.00 C ATOM 147 CE LYS A 12 0.870 -11.758 -4.491 1.00 0.00 C ATOM 148 NZ LYS A 12 -0.299 -10.905 -4.835 1.00 0.00 N ATOM 0 H LYS A 12 4.850 -11.807 0.454 1.00 0.00 H new ATOM 0 HA LYS A 12 3.531 -9.942 -1.343 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.015 -12.685 -1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.318 -12.583 -0.905 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.329 -10.965 -3.234 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.094 -12.690 -3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.732 -12.308 -2.421 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.023 -10.601 -2.690 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.709 -11.500 -5.138 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.626 -12.802 -4.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.951 -11.439 -5.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.791 -10.623 -3.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.027 -10.056 -5.339 1.00 0.00 H new ATOM 162 N THR A 13 1.871 -11.357 1.158 1.00 0.00 N ATOM 163 CA THR A 13 0.708 -11.219 2.039 1.00 0.00 C ATOM 164 C THR A 13 0.650 -9.858 2.731 1.00 0.00 C ATOM 165 O THR A 13 -0.421 -9.255 2.839 1.00 0.00 O ATOM 166 CB THR A 13 0.709 -12.327 3.103 1.00 0.00 C ATOM 167 OG1 THR A 13 1.752 -13.265 2.810 1.00 0.00 O ATOM 168 CG2 THR A 13 -0.631 -13.045 3.140 1.00 0.00 C ATOM 0 H THR A 13 2.386 -12.228 1.287 1.00 0.00 H new ATOM 0 HA THR A 13 -0.174 -11.307 1.404 1.00 0.00 H new ATOM 0 HB THR A 13 0.881 -11.874 4.079 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.756 -13.972 3.488 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.605 -13.825 3.901 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.420 -12.331 3.378 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.830 -13.494 2.167 1.00 0.00 H new ATOM 176 N ALA A 14 1.804 -9.370 3.172 1.00 0.00 N ATOM 177 CA ALA A 14 1.881 -8.088 3.863 1.00 0.00 C ATOM 178 C ALA A 14 1.354 -6.957 2.979 1.00 0.00 C ATOM 179 O ALA A 14 0.405 -6.260 3.341 1.00 0.00 O ATOM 180 CB ALA A 14 3.317 -7.811 4.286 1.00 0.00 C ATOM 0 H ALA A 14 2.701 -9.844 3.063 1.00 0.00 H new ATOM 0 HA ALA A 14 1.253 -8.137 4.753 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.366 -6.852 4.801 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.658 -8.601 4.956 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.957 -7.782 3.404 1.00 0.00 H new ATOM 186 N ALA A 15 1.975 -6.792 1.819 1.00 0.00 N ATOM 187 CA ALA A 15 1.574 -5.764 0.865 1.00 0.00 C ATOM 188 C ALA A 15 0.223 -6.080 0.225 1.00 0.00 C ATOM 189 O ALA A 15 -0.500 -5.176 -0.194 1.00 0.00 O ATOM 190 CB ALA A 15 2.641 -5.606 -0.205 1.00 0.00 C ATOM 0 H ALA A 15 2.764 -7.361 1.513 1.00 0.00 H new ATOM 0 HA ALA A 15 1.466 -4.826 1.410 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.334 -4.837 -0.914 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.583 -5.316 0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.772 -6.552 -0.731 1.00 0.00 H new ATOM 196 N ASP A 16 -0.122 -7.360 0.173 1.00 0.00 N ATOM 197 CA ASP A 16 -1.362 -7.803 -0.465 1.00 0.00 C ATOM 198 C ASP A 16 -2.567 -7.343 0.338 1.00 0.00 C ATOM 199 O ASP A 16 -3.576 -6.906 -0.217 1.00 0.00 O ATOM 200 CB ASP A 16 -1.387 -9.327 -0.595 1.00 0.00 C ATOM 201 CG ASP A 16 -2.022 -9.788 -1.890 1.00 0.00 C ATOM 202 OD1 ASP A 16 -1.532 -9.395 -2.972 1.00 0.00 O ATOM 203 OD2 ASP A 16 -3.013 -10.543 -1.840 1.00 0.00 O ATOM 0 H ASP A 16 0.440 -8.115 0.566 1.00 0.00 H new ATOM 0 HA ASP A 16 -1.405 -7.361 -1.460 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -0.368 -9.710 -0.537 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -1.935 -9.751 0.246 1.00 0.00 H new ATOM 208 N ALA A 17 -2.449 -7.447 1.653 1.00 0.00 N ATOM 209 CA ALA A 17 -3.494 -6.992 2.549 1.00 0.00 C ATOM 210 C ALA A 17 -3.666 -5.484 2.442 1.00 0.00 C ATOM 211 O ALA A 17 -4.783 -4.969 2.475 1.00 0.00 O ATOM 212 CB ALA A 17 -3.178 -7.390 3.981 1.00 0.00 C ATOM 0 H ALA A 17 -1.635 -7.845 2.122 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.430 -7.469 2.257 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -3.973 -7.040 4.640 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -3.102 -8.475 4.049 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -2.232 -6.940 4.283 1.00 0.00 H new ATOM 218 N LEU A 18 -2.549 -4.788 2.274 1.00 0.00 N ATOM 219 CA LEU A 18 -2.546 -3.334 2.191 1.00 0.00 C ATOM 220 C LEU A 18 -3.193 -2.860 0.898 1.00 0.00 C ATOM 221 O LEU A 18 -4.055 -1.986 0.916 1.00 0.00 O ATOM 222 CB LEU A 18 -1.117 -2.803 2.270 1.00 0.00 C ATOM 223 CG LEU A 18 -0.453 -2.915 3.640 1.00 0.00 C ATOM 224 CD1 LEU A 18 0.843 -2.130 3.645 1.00 0.00 C ATOM 225 CD2 LEU A 18 -1.386 -2.419 4.738 1.00 0.00 C ATOM 0 H LEU A 18 -1.625 -5.213 2.192 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.123 -2.949 3.032 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.507 -3.340 1.544 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.120 -1.755 1.971 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.233 -3.964 3.839 1.00 0.00 H new ATOM 0 HD11 LEU A 18 1.314 -2.212 4.624 1.00 0.00 H new ATOM 0 HD12 LEU A 18 1.514 -2.530 2.885 1.00 0.00 H new ATOM 0 HD13 LEU A 18 0.634 -1.082 3.429 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.890 -2.509 5.705 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.639 -1.375 4.556 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -2.296 -3.018 4.740 1.00 0.00 H new ATOM 237 N ALA A 19 -2.762 -3.443 -0.217 1.00 0.00 N ATOM 238 CA ALA A 19 -3.302 -3.100 -1.530 1.00 0.00 C ATOM 239 C ALA A 19 -4.824 -3.203 -1.544 1.00 0.00 C ATOM 240 O ALA A 19 -5.514 -2.349 -2.105 1.00 0.00 O ATOM 241 CB ALA A 19 -2.701 -4.004 -2.596 1.00 0.00 C ATOM 0 H ALA A 19 -2.036 -4.159 -0.237 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.033 -2.066 -1.748 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.111 -3.739 -3.571 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.618 -3.879 -2.611 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.943 -5.043 -2.371 1.00 0.00 H new ATOM 247 N ALA A 20 -5.341 -4.250 -0.919 1.00 0.00 N ATOM 248 CA ALA A 20 -6.779 -4.448 -0.833 1.00 0.00 C ATOM 249 C ALA A 20 -7.413 -3.454 0.135 1.00 0.00 C ATOM 250 O ALA A 20 -8.410 -2.815 -0.189 1.00 0.00 O ATOM 251 CB ALA A 20 -7.086 -5.873 -0.414 1.00 0.00 C ATOM 0 H ALA A 20 -4.786 -4.975 -0.464 1.00 0.00 H new ATOM 0 HA ALA A 20 -7.209 -4.272 -1.819 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.166 -6.010 -0.353 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.674 -6.565 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.640 -6.070 0.561 1.00 0.00 H new ATOM 257 N ALA A 21 -6.814 -3.309 1.313 1.00 0.00 N ATOM 258 CA ALA A 21 -7.348 -2.425 2.346 1.00 0.00 C ATOM 259 C ALA A 21 -7.383 -0.972 1.883 1.00 0.00 C ATOM 260 O ALA A 21 -8.303 -0.223 2.221 1.00 0.00 O ATOM 261 CB ALA A 21 -6.534 -2.550 3.625 1.00 0.00 C ATOM 0 H ALA A 21 -5.956 -3.793 1.577 1.00 0.00 H new ATOM 0 HA ALA A 21 -8.374 -2.735 2.545 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.945 -1.885 4.384 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -6.575 -3.579 3.983 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.498 -2.276 3.425 1.00 0.00 H new ATOM 267 N LYS A 22 -6.379 -0.572 1.116 1.00 0.00 N ATOM 268 CA LYS A 22 -6.324 0.781 0.585 1.00 0.00 C ATOM 269 C LYS A 22 -7.366 0.968 -0.513 1.00 0.00 C ATOM 270 O LYS A 22 -8.034 1.999 -0.581 1.00 0.00 O ATOM 271 CB LYS A 22 -4.927 1.088 0.049 1.00 0.00 C ATOM 272 CG LYS A 22 -4.075 1.928 0.990 1.00 0.00 C ATOM 273 CD LYS A 22 -4.366 1.625 2.453 1.00 0.00 C ATOM 274 CE LYS A 22 -3.107 1.222 3.201 1.00 0.00 C ATOM 275 NZ LYS A 22 -2.852 2.104 4.372 1.00 0.00 N ATOM 0 H LYS A 22 -5.593 -1.164 0.848 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.546 1.477 1.394 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -4.411 0.149 -0.151 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.021 1.610 -0.903 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -3.020 1.743 0.785 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -4.257 2.985 0.796 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.806 2.503 2.926 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.102 0.824 2.520 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.199 0.189 3.537 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -2.254 1.262 2.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.984 1.796 4.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.739 3.086 4.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -3.655 2.047 5.031 1.00 0.00 H new ATOM 289 N LYS A 23 -7.510 -0.048 -1.359 1.00 0.00 N ATOM 290 CA LYS A 23 -8.482 -0.010 -2.444 1.00 0.00 C ATOM 291 C LYS A 23 -9.893 0.043 -1.881 1.00 0.00 C ATOM 292 O LYS A 23 -10.747 0.764 -2.386 1.00 0.00 O ATOM 293 CB LYS A 23 -8.325 -1.229 -3.354 1.00 0.00 C ATOM 294 CG LYS A 23 -8.849 -1.005 -4.764 1.00 0.00 C ATOM 295 CD LYS A 23 -7.797 -0.364 -5.661 1.00 0.00 C ATOM 296 CE LYS A 23 -7.987 1.143 -5.767 1.00 0.00 C ATOM 297 NZ LYS A 23 -9.067 1.503 -6.726 1.00 0.00 N ATOM 0 H LYS A 23 -6.964 -0.909 -1.313 1.00 0.00 H new ATOM 0 HA LYS A 23 -8.302 0.887 -3.036 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -7.271 -1.501 -3.406 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.850 -2.074 -2.910 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.161 -1.958 -5.192 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.733 -0.368 -4.727 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.804 -0.578 -5.267 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.848 -0.808 -6.655 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.225 1.548 -4.784 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.052 1.605 -6.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.163 2.538 -6.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.828 1.139 -7.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.965 1.084 -6.411 1.00 0.00 H new ATOM 311 N THR A 24 -10.116 -0.721 -0.825 1.00 0.00 N ATOM 312 CA THR A 24 -11.375 -0.735 -0.127 1.00 0.00 C ATOM 313 C THR A 24 -11.713 0.654 0.428 1.00 0.00 C ATOM 314 O THR A 24 -12.858 1.111 0.341 1.00 0.00 O ATOM 315 CB THR A 24 -11.298 -1.760 1.010 1.00 0.00 C ATOM 316 OG1 THR A 24 -11.331 -3.090 0.478 1.00 0.00 O ATOM 317 CG2 THR A 24 -12.422 -1.571 1.998 1.00 0.00 C ATOM 0 H THR A 24 -9.418 -1.351 -0.431 1.00 0.00 H new ATOM 0 HA THR A 24 -12.167 -1.012 -0.823 1.00 0.00 H new ATOM 0 HB THR A 24 -10.356 -1.606 1.537 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.442 -3.330 0.142 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.338 -2.314 2.791 1.00 0.00 H new ATOM 0 HG22 THR A 24 -12.363 -0.572 2.429 1.00 0.00 H new ATOM 0 HG23 THR A 24 -13.378 -1.691 1.489 1.00 0.00 H new ATOM 325 N ALA A 25 -10.709 1.325 0.987 1.00 0.00 N ATOM 326 CA ALA A 25 -10.885 2.673 1.520 1.00 0.00 C ATOM 327 C ALA A 25 -11.208 3.656 0.399 1.00 0.00 C ATOM 328 O ALA A 25 -12.121 4.476 0.520 1.00 0.00 O ATOM 329 CB ALA A 25 -9.636 3.109 2.272 1.00 0.00 C ATOM 0 H ALA A 25 -9.763 0.956 1.083 1.00 0.00 H new ATOM 0 HA ALA A 25 -11.724 2.664 2.216 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -9.780 4.116 2.664 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -9.449 2.421 3.097 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.782 3.103 1.594 1.00 0.00 H new ATOM 335 N ALA A 26 -10.455 3.560 -0.691 1.00 0.00 N ATOM 336 CA ALA A 26 -10.692 4.391 -1.868 1.00 0.00 C ATOM 337 C ALA A 26 -12.082 4.126 -2.437 1.00 0.00 C ATOM 338 O ALA A 26 -12.786 5.050 -2.846 1.00 0.00 O ATOM 339 CB ALA A 26 -9.628 4.127 -2.922 1.00 0.00 C ATOM 0 H ALA A 26 -9.672 2.913 -0.785 1.00 0.00 H new ATOM 0 HA ALA A 26 -10.636 5.438 -1.571 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -9.817 4.753 -3.794 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -8.645 4.361 -2.513 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -9.659 3.078 -3.215 1.00 0.00 H new ATOM 345 N ASP A 27 -12.465 2.855 -2.447 1.00 0.00 N ATOM 346 CA ASP A 27 -13.791 2.435 -2.893 1.00 0.00 C ATOM 347 C ASP A 27 -14.867 3.176 -2.122 1.00 0.00 C ATOM 348 O ASP A 27 -15.785 3.752 -2.706 1.00 0.00 O ATOM 349 CB ASP A 27 -13.966 0.928 -2.683 1.00 0.00 C ATOM 350 CG ASP A 27 -15.148 0.370 -3.450 1.00 0.00 C ATOM 351 OD1 ASP A 27 -16.277 0.402 -2.915 1.00 0.00 O ATOM 352 OD2 ASP A 27 -14.960 -0.111 -4.586 1.00 0.00 O ATOM 0 H ASP A 27 -11.867 2.086 -2.147 1.00 0.00 H new ATOM 0 HA ASP A 27 -13.885 2.667 -3.954 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -13.058 0.413 -2.996 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -14.098 0.725 -1.620 1.00 0.00 H new ATOM 357 N ALA A 28 -14.726 3.173 -0.807 1.00 0.00 N ATOM 358 CA ALA A 28 -15.683 3.831 0.075 1.00 0.00 C ATOM 359 C ALA A 28 -15.740 5.331 -0.197 1.00 0.00 C ATOM 360 O ALA A 28 -16.811 5.939 -0.164 1.00 0.00 O ATOM 361 CB ALA A 28 -15.324 3.569 1.531 1.00 0.00 C ATOM 0 H ALA A 28 -13.953 2.719 -0.321 1.00 0.00 H new ATOM 0 HA ALA A 28 -16.670 3.415 -0.125 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -16.046 4.066 2.179 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -15.342 2.496 1.723 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -14.326 3.957 1.735 1.00 0.00 H new ATOM 367 N ALA A 29 -14.588 5.917 -0.488 1.00 0.00 N ATOM 368 CA ALA A 29 -14.498 7.349 -0.744 1.00 0.00 C ATOM 369 C ALA A 29 -15.100 7.701 -2.101 1.00 0.00 C ATOM 370 O ALA A 29 -15.787 8.712 -2.246 1.00 0.00 O ATOM 371 CB ALA A 29 -13.049 7.804 -0.673 1.00 0.00 C ATOM 0 H ALA A 29 -13.699 5.422 -0.553 1.00 0.00 H new ATOM 0 HA ALA A 29 -15.070 7.870 0.024 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.994 8.875 -0.866 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -12.650 7.593 0.319 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -12.463 7.270 -1.421 1.00 0.00 H new ATOM 377 N ALA A 30 -14.852 6.849 -3.087 1.00 0.00 N ATOM 378 CA ALA A 30 -15.355 7.072 -4.437 1.00 0.00 C ATOM 379 C ALA A 30 -16.849 6.774 -4.519 1.00 0.00 C ATOM 380 O ALA A 30 -17.514 7.152 -5.482 1.00 0.00 O ATOM 381 CB ALA A 30 -14.589 6.219 -5.439 1.00 0.00 C ATOM 0 H ALA A 30 -14.305 5.995 -2.977 1.00 0.00 H new ATOM 0 HA ALA A 30 -15.203 8.123 -4.685 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -14.978 6.398 -6.441 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -13.532 6.482 -5.407 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -14.709 5.165 -5.186 1.00 0.00 H new ATOM 387 N ALA A 31 -17.372 6.103 -3.500 1.00 0.00 N ATOM 388 CA ALA A 31 -18.791 5.773 -3.443 1.00 0.00 C ATOM 389 C ALA A 31 -19.565 6.851 -2.698 1.00 0.00 C ATOM 390 O ALA A 31 -20.766 6.723 -2.467 1.00 0.00 O ATOM 391 CB ALA A 31 -18.998 4.418 -2.783 1.00 0.00 C ATOM 0 H ALA A 31 -16.832 5.776 -2.699 1.00 0.00 H new ATOM 0 HA ALA A 31 -19.170 5.722 -4.464 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -20.063 4.189 -2.749 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -18.479 3.650 -3.358 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -18.600 4.443 -1.769 1.00 0.00 H new ATOM 397 N ALA A 32 -18.870 7.913 -2.335 1.00 0.00 N ATOM 398 CA ALA A 32 -19.486 9.023 -1.628 1.00 0.00 C ATOM 399 C ALA A 32 -19.784 10.170 -2.585 1.00 0.00 C ATOM 400 O ALA A 32 -19.575 11.340 -2.262 1.00 0.00 O ATOM 401 CB ALA A 32 -18.593 9.486 -0.488 1.00 0.00 C ATOM 0 H ALA A 32 -17.874 8.031 -2.519 1.00 0.00 H new ATOM 0 HA ALA A 32 -20.431 8.683 -1.205 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -19.068 10.318 0.032 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -18.438 8.663 0.210 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -17.632 9.809 -0.887 1.00 0.00 H new ATOM 407 N ALA A 33 -20.272 9.828 -3.768 1.00 0.00 N ATOM 408 CA ALA A 33 -20.593 10.823 -4.774 1.00 0.00 C ATOM 409 C ALA A 33 -21.924 11.485 -4.450 1.00 0.00 C ATOM 410 O ALA A 33 -22.054 12.708 -4.495 1.00 0.00 O ATOM 411 CB ALA A 33 -20.630 10.186 -6.154 1.00 0.00 C ATOM 0 H ALA A 33 -20.454 8.866 -4.053 1.00 0.00 H new ATOM 0 HA ALA A 33 -19.818 11.589 -4.772 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -20.872 10.944 -6.898 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -19.656 9.753 -6.381 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.389 9.404 -6.173 1.00 0.00 H new ATOM 417 N ALA A 34 -22.908 10.663 -4.118 1.00 0.00 N ATOM 418 CA ALA A 34 -24.218 11.150 -3.719 1.00 0.00 C ATOM 419 C ALA A 34 -24.731 10.363 -2.519 1.00 0.00 C ATOM 420 O ALA A 34 -25.935 10.314 -2.251 1.00 0.00 O ATOM 421 CB ALA A 34 -25.191 11.052 -4.883 1.00 0.00 C ATOM 0 H ALA A 34 -22.821 9.647 -4.118 1.00 0.00 H new ATOM 0 HA ALA A 34 -24.132 12.197 -3.430 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -26.169 11.420 -4.572 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -24.825 11.654 -5.715 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -25.278 10.012 -5.198 1.00 0.00 H new ATOM 427 N ALA A 35 -23.803 9.755 -1.798 1.00 0.00 N ATOM 428 CA ALA A 35 -24.135 8.946 -0.640 1.00 0.00 C ATOM 429 C ALA A 35 -23.019 9.031 0.388 1.00 0.00 C ATOM 430 O ALA A 35 -23.077 8.303 1.402 1.00 0.00 O ATOM 431 CB ALA A 35 -24.379 7.498 -1.047 1.00 0.00 C ATOM 432 OXT ALA A 35 -22.083 9.826 0.178 1.00 0.00 O ATOM 0 H ALA A 35 -22.804 9.809 -1.999 1.00 0.00 H new ATOM 0 HA ALA A 35 -25.053 9.331 -0.196 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -24.626 6.909 -0.164 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -25.206 7.454 -1.756 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -23.480 7.094 -1.512 1.00 0.00 H new TER 438 ALA A 35