USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 230 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 ARG N :NH3+ 165:sc=-0.00806 (180deg=-0.25) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.133 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot -57:sc= -7.13! USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -172:sc= 0.977 (180deg=0.915) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.762 3.674 7.224 1.00 62.25 N ATOM 2 CA ARG A 1 7.160 3.769 6.840 1.00 65.21 C ATOM 3 C ARG A 1 7.391 5.012 5.978 1.00 23.14 C ATOM 4 O ARG A 1 8.164 4.974 5.022 1.00 72.00 O ATOM 5 CB ARG A 1 7.604 2.528 6.062 1.00 14.10 C ATOM 6 CG ARG A 1 8.319 1.533 6.978 1.00 10.11 C ATOM 7 CD ARG A 1 9.552 0.943 6.290 1.00 10.44 C ATOM 8 NE ARG A 1 9.949 -0.317 6.957 1.00 4.44 N ATOM 9 CZ ARG A 1 10.789 -0.382 8.012 1.00 22.33 C ATOM 10 NH1 ARG A 1 11.328 0.742 8.530 1.00 63.11 N ATOM 11 NH2 ARG A 1 11.076 -1.562 8.530 1.00 74.41 N ATOM 0 H1 ARG A 1 5.565 2.718 7.583 1.00 62.25 H new ATOM 0 H2 ARG A 1 5.558 4.372 7.967 1.00 62.25 H new ATOM 0 H3 ARG A 1 5.161 3.864 6.397 1.00 62.25 H new ATOM 0 HA ARG A 1 7.750 3.841 7.754 1.00 65.21 H new ATOM 0 HB2 ARG A 1 6.736 2.050 5.607 1.00 14.10 H new ATOM 0 HB3 ARG A 1 8.269 2.822 5.250 1.00 14.10 H new ATOM 0 HG2 ARG A 1 8.616 2.031 7.901 1.00 10.11 H new ATOM 0 HG3 ARG A 1 7.634 0.731 7.255 1.00 10.11 H new ATOM 0 HD2 ARG A 1 9.337 0.755 5.238 1.00 10.44 H new ATOM 0 HD3 ARG A 1 10.375 1.657 6.324 1.00 10.44 H new ATOM 0 HE ARG A 1 9.564 -1.190 6.597 1.00 4.44 H new ATOM 0 HH11 ARG A 1 11.102 1.650 8.124 1.00 63.11 H new ATOM 0 HH12 ARG A 1 11.962 0.683 9.327 1.00 63.11 H new ATOM 0 HH21 ARG A 1 10.665 -2.407 8.133 1.00 74.41 H new ATOM 0 HH22 ARG A 1 11.709 -1.629 9.327 1.00 74.41 H new ATOM 24 N GLY A 2 6.707 6.085 6.348 1.00 22.53 N ATOM 25 CA GLY A 2 6.828 7.337 5.621 1.00 30.23 C ATOM 26 C GLY A 2 5.808 7.411 4.483 1.00 31.23 C ATOM 27 O GLY A 2 4.620 7.170 4.693 1.00 10.42 O ATOM 0 H GLY A 2 6.067 6.113 7.142 1.00 22.53 H new ATOM 0 HA2 GLY A 2 6.678 8.174 6.303 1.00 30.23 H new ATOM 0 HA3 GLY A 2 7.836 7.431 5.217 1.00 30.23 H new ATOM 31 N LYS A 3 6.309 7.744 3.303 1.00 11.30 N ATOM 32 CA LYS A 3 5.456 7.853 2.132 1.00 61.14 C ATOM 33 C LYS A 3 5.005 6.455 1.703 1.00 14.24 C ATOM 34 O LYS A 3 5.685 5.468 1.979 1.00 74.12 O ATOM 35 CB LYS A 3 6.164 8.637 1.024 1.00 32.34 C ATOM 36 CG LYS A 3 6.457 10.071 1.469 1.00 13.04 C ATOM 37 CD LYS A 3 7.961 10.297 1.636 1.00 52.11 C ATOM 38 CE LYS A 3 8.372 11.669 1.097 1.00 60.43 C ATOM 39 NZ LYS A 3 9.788 11.653 0.667 1.00 3.23 N ATOM 0 H LYS A 3 7.295 7.942 3.132 1.00 11.30 H new ATOM 0 HA LYS A 3 4.556 8.421 2.368 1.00 61.14 H new ATOM 0 HB2 LYS A 3 7.096 8.137 0.758 1.00 32.34 H new ATOM 0 HB3 LYS A 3 5.543 8.650 0.129 1.00 32.34 H new ATOM 0 HG2 LYS A 3 6.060 10.772 0.735 1.00 13.04 H new ATOM 0 HG3 LYS A 3 5.948 10.274 2.411 1.00 13.04 H new ATOM 0 HD2 LYS A 3 8.229 10.221 2.690 1.00 52.11 H new ATOM 0 HD3 LYS A 3 8.510 9.516 1.110 1.00 52.11 H new ATOM 0 HE2 LYS A 3 7.734 11.943 0.257 1.00 60.43 H new ATOM 0 HE3 LYS A 3 8.228 12.427 1.867 1.00 60.43 H new ATOM 0 HZ1 LYS A 3 10.051 12.591 0.304 1.00 3.23 H new ATOM 0 HZ2 LYS A 3 10.394 11.413 1.477 1.00 3.23 H new ATOM 0 HZ3 LYS A 3 9.915 10.944 -0.083 1.00 3.23 H new ATOM 52 N TRP A 4 3.860 6.416 1.037 1.00 43.13 N ATOM 53 CA TRP A 4 3.310 5.156 0.568 1.00 61.32 C ATOM 54 C TRP A 4 2.943 5.320 -0.908 1.00 53.23 C ATOM 55 O TRP A 4 3.245 6.346 -1.516 1.00 72.13 O ATOM 56 CB TRP A 4 2.127 4.718 1.433 1.00 13.32 C ATOM 57 CG TRP A 4 1.167 5.854 1.795 1.00 21.21 C ATOM 58 CD1 TRP A 4 1.379 6.877 2.634 1.00 33.24 C ATOM 59 CD2 TRP A 4 -0.172 6.041 1.291 1.00 12.12 C ATOM 60 NE1 TRP A 4 0.278 7.706 2.708 1.00 2.33 N ATOM 61 CE2 TRP A 4 -0.695 7.182 1.865 1.00 22.03 C ATOM 62 CE3 TRP A 4 -0.917 5.272 0.380 1.00 35.03 C ATOM 63 CZ2 TRP A 4 -1.984 7.656 1.593 1.00 45.13 C ATOM 64 CZ3 TRP A 4 -2.204 5.759 0.118 1.00 4.24 C ATOM 65 CH2 TRP A 4 -2.744 6.906 0.688 1.00 34.12 C ATOM 0 H TRP A 4 3.298 7.237 0.811 1.00 43.13 H new ATOM 0 HA TRP A 4 4.046 4.357 0.657 1.00 61.32 H new ATOM 0 HB2 TRP A 4 1.573 3.941 0.906 1.00 13.32 H new ATOM 0 HB3 TRP A 4 2.507 4.271 2.351 1.00 13.32 H new ATOM 0 HD1 TRP A 4 2.296 7.033 3.183 1.00 33.24 H new ATOM 0 HE1 TRP A 4 0.194 8.548 3.277 1.00 2.33 H new ATOM 0 HE3 TRP A 4 -0.528 4.376 -0.081 1.00 35.03 H new ATOM 0 HZ2 TRP A 4 -2.371 8.552 2.056 1.00 45.13 H new ATOM 0 HZ3 TRP A 4 -2.820 5.205 -0.575 1.00 4.24 H new ATOM 0 HH2 TRP A 4 -3.746 7.217 0.434 1.00 34.12 H new ATOM 76 N THR A 5 2.296 4.294 -1.442 1.00 50.41 N ATOM 77 CA THR A 5 1.884 4.312 -2.835 1.00 42.44 C ATOM 78 C THR A 5 0.475 3.734 -2.983 1.00 3.45 C ATOM 79 O THR A 5 0.286 2.522 -2.901 1.00 62.32 O ATOM 80 CB THR A 5 2.938 3.559 -3.650 1.00 10.24 C ATOM 81 OG1 THR A 5 4.158 4.226 -3.340 1.00 4.44 O ATOM 82 CG2 THR A 5 2.772 3.767 -5.156 1.00 63.35 C ATOM 0 H THR A 5 2.047 3.445 -0.935 1.00 50.41 H new ATOM 0 HA THR A 5 1.825 5.332 -3.216 1.00 42.44 H new ATOM 0 HB THR A 5 2.881 2.495 -3.422 1.00 10.24 H new ATOM 0 HG1 THR A 5 4.896 3.801 -3.825 1.00 4.44 H new ATOM 0 HG21 THR A 5 3.545 3.211 -5.687 1.00 63.35 H new ATOM 0 HG22 THR A 5 1.790 3.410 -5.467 1.00 63.35 H new ATOM 0 HG23 THR A 5 2.863 4.828 -5.389 1.00 63.35 H new ATOM 90 N TYR A 6 -0.478 4.630 -3.197 1.00 24.25 N ATOM 91 CA TYR A 6 -1.864 4.224 -3.356 1.00 3.02 C ATOM 92 C TYR A 6 -2.147 3.793 -4.796 1.00 40.44 C ATOM 93 O TYR A 6 -2.502 2.642 -5.046 1.00 13.44 O ATOM 94 CB TYR A 6 -2.705 5.460 -3.031 1.00 21.02 C ATOM 95 CG TYR A 6 -4.144 5.143 -2.620 1.00 71.30 C ATOM 96 CD1 TYR A 6 -4.407 4.058 -1.808 1.00 2.01 C ATOM 97 CD2 TYR A 6 -5.180 5.941 -3.061 1.00 43.05 C ATOM 98 CE1 TYR A 6 -5.761 3.759 -1.421 1.00 54.43 C ATOM 99 CE2 TYR A 6 -6.534 5.642 -2.675 1.00 12.42 C ATOM 100 CZ TYR A 6 -6.758 4.566 -1.874 1.00 13.43 C ATOM 101 OH TYR A 6 -8.038 4.284 -1.509 1.00 4.34 O ATOM 0 H TYR A 6 -0.317 5.635 -3.264 1.00 24.25 H new ATOM 0 HA TYR A 6 -2.094 3.379 -2.706 1.00 3.02 H new ATOM 0 HB2 TYR A 6 -2.222 6.014 -2.226 1.00 21.02 H new ATOM 0 HB3 TYR A 6 -2.723 6.114 -3.903 1.00 21.02 H new ATOM 0 HD1 TYR A 6 -3.597 3.433 -1.463 1.00 2.01 H new ATOM 0 HD2 TYR A 6 -4.975 6.790 -3.696 1.00 43.05 H new ATOM 0 HE1 TYR A 6 -5.980 2.914 -0.786 1.00 54.43 H new ATOM 0 HE2 TYR A 6 -7.354 6.258 -3.014 1.00 12.42 H new ATOM 0 HH TYR A 6 -8.644 4.944 -1.905 1.00 4.34 H new ATOM 111 N ASN A 7 -1.979 4.741 -5.707 1.00 60.33 N ATOM 112 CA ASN A 7 -2.212 4.474 -7.116 1.00 71.25 C ATOM 113 C ASN A 7 -0.869 4.293 -7.826 1.00 3.01 C ATOM 114 O ASN A 7 -0.514 3.183 -8.219 1.00 35.53 O ATOM 115 CB ASN A 7 -2.946 5.639 -7.784 1.00 31.44 C ATOM 116 CG ASN A 7 -4.109 5.135 -8.641 1.00 43.13 C ATOM 117 OD1 ASN A 7 -3.998 4.965 -9.844 1.00 54.34 O ATOM 118 ND2 ASN A 7 -5.226 4.907 -7.957 1.00 72.53 N ATOM 0 H ASN A 7 -1.684 5.695 -5.496 1.00 60.33 H new ATOM 0 HA ASN A 7 -2.821 3.573 -7.191 1.00 71.25 H new ATOM 0 HB2 ASN A 7 -3.321 6.322 -7.022 1.00 31.44 H new ATOM 0 HB3 ASN A 7 -2.250 6.204 -8.405 1.00 31.44 H new ATOM 0 HD21 ASN A 7 -6.059 4.569 -8.439 1.00 72.53 H new ATOM 0 HD22 ASN A 7 -5.250 5.070 -6.950 1.00 72.53 H new ATOM 125 N GLY A 8 -0.157 5.402 -7.969 1.00 32.45 N ATOM 126 CA GLY A 8 1.140 5.380 -8.624 1.00 35.52 C ATOM 127 C GLY A 8 1.891 6.693 -8.397 1.00 53.15 C ATOM 128 O GLY A 8 2.673 7.119 -9.245 1.00 65.25 O ATOM 0 H GLY A 8 -0.454 6.321 -7.642 1.00 32.45 H new ATOM 0 HA2 GLY A 8 1.731 4.548 -8.241 1.00 35.52 H new ATOM 0 HA3 GLY A 8 1.009 5.212 -9.693 1.00 35.52 H new ATOM 132 N ILE A 9 1.626 7.299 -7.249 1.00 60.23 N ATOM 133 CA ILE A 9 2.267 8.555 -6.901 1.00 2.33 C ATOM 134 C ILE A 9 2.724 8.502 -5.441 1.00 53.23 C ATOM 135 O ILE A 9 2.003 8.001 -4.580 1.00 24.43 O ATOM 136 CB ILE A 9 1.343 9.733 -7.213 1.00 54.54 C ATOM 137 CG1 ILE A 9 0.255 9.875 -6.147 1.00 34.31 C ATOM 138 CG2 ILE A 9 0.754 9.610 -8.620 1.00 72.02 C ATOM 139 CD1 ILE A 9 0.394 11.199 -5.394 1.00 13.23 C ATOM 0 H ILE A 9 0.976 6.943 -6.548 1.00 60.23 H new ATOM 0 HA ILE A 9 3.158 8.709 -7.510 1.00 2.33 H new ATOM 0 HB ILE A 9 1.936 10.647 -7.191 1.00 54.54 H new ATOM 0 HG12 ILE A 9 -0.728 9.821 -6.616 1.00 34.31 H new ATOM 0 HG13 ILE A 9 0.319 9.044 -5.444 1.00 34.31 H new ATOM 0 HG21 ILE A 9 0.101 10.460 -8.817 1.00 72.02 H new ATOM 0 HG22 ILE A 9 1.561 9.596 -9.352 1.00 72.02 H new ATOM 0 HG23 ILE A 9 0.180 8.686 -8.695 1.00 72.02 H new ATOM 0 HD11 ILE A 9 -0.392 11.274 -4.642 1.00 13.23 H new ATOM 0 HD12 ILE A 9 1.368 11.240 -4.906 1.00 13.23 H new ATOM 0 HD13 ILE A 9 0.305 12.028 -6.096 1.00 13.23 H new ATOM 151 N THR A 10 3.918 9.027 -5.209 1.00 30.31 N ATOM 152 CA THR A 10 4.479 9.045 -3.869 1.00 1.44 C ATOM 153 C THR A 10 3.725 10.044 -2.989 1.00 11.14 C ATOM 154 O THR A 10 3.860 11.254 -3.161 1.00 54.53 O ATOM 155 CB THR A 10 5.974 9.347 -3.986 1.00 44.53 C ATOM 156 OG1 THR A 10 6.561 8.084 -4.286 1.00 3.03 O ATOM 157 CG2 THR A 10 6.600 9.741 -2.646 1.00 74.44 C ATOM 0 H THR A 10 4.512 9.443 -5.926 1.00 30.31 H new ATOM 0 HA THR A 10 4.365 8.078 -3.380 1.00 1.44 H new ATOM 0 HB THR A 10 6.126 10.150 -4.707 1.00 44.53 H new ATOM 0 HG1 THR A 10 7.531 8.188 -4.381 1.00 3.03 H new ATOM 0 HG21 THR A 10 7.662 9.944 -2.786 1.00 74.44 H new ATOM 0 HG22 THR A 10 6.107 10.634 -2.263 1.00 74.44 H new ATOM 0 HG23 THR A 10 6.478 8.925 -1.934 1.00 74.44 H new ATOM 165 N TYR A 11 2.947 9.500 -2.064 1.00 65.11 N ATOM 166 CA TYR A 11 2.172 10.328 -1.157 1.00 14.04 C ATOM 167 C TYR A 11 3.037 10.836 -0.002 1.00 4.11 C ATOM 168 O TYR A 11 3.973 10.159 0.422 1.00 40.14 O ATOM 169 CB TYR A 11 1.073 9.423 -0.595 1.00 2.22 C ATOM 170 CG TYR A 11 -0.230 9.455 -1.396 1.00 42.40 C ATOM 171 CD1 TYR A 11 -0.193 9.408 -2.775 1.00 54.20 C ATOM 172 CD2 TYR A 11 -1.442 9.532 -0.740 1.00 64.41 C ATOM 173 CE1 TYR A 11 -1.420 9.439 -3.529 1.00 63.51 C ATOM 174 CE2 TYR A 11 -2.668 9.562 -1.494 1.00 61.12 C ATOM 175 CZ TYR A 11 -2.597 9.514 -2.851 1.00 65.25 C ATOM 176 OH TYR A 11 -3.755 9.542 -3.564 1.00 3.43 O ATOM 0 H TYR A 11 2.837 8.496 -1.924 1.00 65.11 H new ATOM 0 HA TYR A 11 1.772 11.198 -1.679 1.00 14.04 H new ATOM 0 HB2 TYR A 11 1.442 8.398 -0.562 1.00 2.22 H new ATOM 0 HB3 TYR A 11 0.863 9.719 0.433 1.00 2.22 H new ATOM 0 HD1 TYR A 11 0.755 9.348 -3.288 1.00 54.20 H new ATOM 0 HD2 TYR A 11 -1.471 9.570 0.339 1.00 64.41 H new ATOM 0 HE1 TYR A 11 -1.406 9.403 -4.608 1.00 63.51 H new ATOM 0 HE2 TYR A 11 -3.623 9.621 -0.993 1.00 61.12 H new ATOM 0 HH TYR A 11 -4.516 9.595 -2.949 1.00 3.43 H new ATOM 186 N GLU A 12 2.695 12.024 0.475 1.00 75.25 N ATOM 187 CA GLU A 12 3.429 12.630 1.572 1.00 52.41 C ATOM 188 C GLU A 12 2.741 12.324 2.904 1.00 3.20 C ATOM 189 O GLU A 12 3.337 11.710 3.787 1.00 23.24 O ATOM 190 CB GLU A 12 3.576 14.139 1.365 1.00 4.12 C ATOM 191 CG GLU A 12 4.466 14.443 0.158 1.00 72.32 C ATOM 192 CD GLU A 12 3.955 15.667 -0.605 1.00 63.32 C ATOM 193 OE1 GLU A 12 3.314 16.546 -0.010 1.00 25.42 O ATOM 194 OE2 GLU A 12 4.247 15.687 -1.862 1.00 32.43 O ATOM 0 H GLU A 12 1.919 12.583 0.121 1.00 75.25 H new ATOM 0 HA GLU A 12 4.430 12.200 1.595 1.00 52.41 H new ATOM 0 HB2 GLU A 12 2.593 14.587 1.219 1.00 4.12 H new ATOM 0 HB3 GLU A 12 4.003 14.592 2.260 1.00 4.12 H new ATOM 0 HG2 GLU A 12 5.489 14.618 0.491 1.00 72.32 H new ATOM 0 HG3 GLU A 12 4.491 13.580 -0.507 1.00 72.32 H new ATOM 202 N GLY A 13 1.497 12.767 3.007 1.00 73.34 N ATOM 203 CA GLY A 13 0.722 12.548 4.216 1.00 32.41 C ATOM 204 C GLY A 13 -0.418 13.562 4.328 1.00 0.14 C ATOM 205 O GLY A 13 -1.126 13.816 3.355 1.00 45.51 O ATOM 0 H GLY A 13 1.006 13.277 2.272 1.00 73.34 H new ATOM 0 HA2 GLY A 13 0.315 11.537 4.213 1.00 32.41 H new ATOM 0 HA3 GLY A 13 1.371 12.628 5.088 1.00 32.41 H new ATOM 209 N GLY A 14 -0.560 14.114 5.524 1.00 14.33 N ATOM 210 CA GLY A 14 -1.602 15.095 5.776 1.00 12.34 C ATOM 211 C GLY A 14 -2.991 14.471 5.626 1.00 11.21 C ATOM 212 O GLY A 14 -3.157 13.482 4.914 1.00 54.20 O ATOM 0 H GLY A 14 0.029 13.901 6.329 1.00 14.33 H new ATOM 0 HA2 GLY A 14 -1.489 15.501 6.781 1.00 12.34 H new ATOM 0 HA3 GLY A 14 -1.497 15.929 5.082 1.00 12.34 H new ATOM 216 N GLY A 15 -3.953 15.075 6.309 1.00 60.14 N ATOM 217 CA GLY A 15 -5.322 14.591 6.260 1.00 72.31 C ATOM 218 C GLY A 15 -6.292 15.631 6.825 1.00 61.33 C ATOM 219 O GLY A 15 -7.203 16.078 6.129 1.00 24.31 O ATOM 0 H GLY A 15 -3.811 15.895 6.899 1.00 60.14 H new ATOM 0 HA2 GLY A 15 -5.592 14.358 5.230 1.00 72.31 H new ATOM 0 HA3 GLY A 15 -5.405 13.665 6.829 1.00 72.31 H new ATOM 223 N GLY A 16 -6.063 15.986 8.080 1.00 33.35 N ATOM 224 CA GLY A 16 -6.905 16.965 8.747 1.00 74.24 C ATOM 225 C GLY A 16 -7.556 16.369 9.996 1.00 31.55 C ATOM 226 O GLY A 16 -7.868 17.090 10.943 1.00 42.14 O ATOM 0 H GLY A 16 -5.306 15.613 8.653 1.00 33.35 H new ATOM 0 HA2 GLY A 16 -6.309 17.835 9.023 1.00 74.24 H new ATOM 0 HA3 GLY A 16 -7.677 17.313 8.061 1.00 74.24 H new ATOM 230 N SER A 17 -7.742 15.057 9.960 1.00 42.23 N ATOM 231 CA SER A 17 -8.350 14.356 11.078 1.00 63.24 C ATOM 232 C SER A 17 -9.756 14.901 11.335 1.00 2.13 C ATOM 233 O SER A 17 -10.214 14.933 12.477 1.00 45.55 O ATOM 234 CB SER A 17 -7.492 14.482 12.339 1.00 74.45 C ATOM 235 OG SER A 17 -8.254 14.273 13.525 1.00 61.01 O ATOM 0 H SER A 17 -7.482 14.461 9.174 1.00 42.23 H new ATOM 0 HA SER A 17 -8.419 13.299 10.823 1.00 63.24 H new ATOM 0 HB2 SER A 17 -6.679 13.758 12.298 1.00 74.45 H new ATOM 0 HB3 SER A 17 -7.036 15.472 12.370 1.00 74.45 H new ATOM 0 HG SER A 17 -9.002 14.905 13.549 1.00 61.01 H new ATOM 241 N ALA A 18 -10.402 15.316 10.256 1.00 41.14 N ATOM 242 CA ALA A 18 -11.747 15.858 10.350 1.00 4.53 C ATOM 243 C ALA A 18 -12.672 14.810 10.971 1.00 10.23 C ATOM 244 O ALA A 18 -13.329 14.055 10.256 1.00 25.12 O ATOM 245 CB ALA A 18 -12.217 16.303 8.964 1.00 43.21 C ATOM 0 H ALA A 18 -10.019 15.288 9.311 1.00 41.14 H new ATOM 0 HA ALA A 18 -11.763 16.736 10.996 1.00 4.53 H new ATOM 0 HB1 ALA A 18 -13.226 16.709 9.035 1.00 43.21 H new ATOM 0 HB2 ALA A 18 -11.543 17.069 8.580 1.00 43.21 H new ATOM 0 HB3 ALA A 18 -12.217 15.448 8.288 1.00 43.21 H new ATOM 251 N ALA A 19 -12.695 14.798 12.296 1.00 63.20 N ATOM 252 CA ALA A 19 -13.529 13.855 13.021 1.00 22.34 C ATOM 253 C ALA A 19 -12.912 12.458 12.927 1.00 73.43 C ATOM 254 O ALA A 19 -13.616 11.455 13.044 1.00 1.51 O ATOM 255 CB ALA A 19 -14.954 13.902 12.467 1.00 60.11 C ATOM 0 H ALA A 19 -12.149 15.426 12.886 1.00 63.20 H new ATOM 0 HA ALA A 19 -13.581 14.122 14.077 1.00 22.34 H new ATOM 0 HB1 ALA A 19 -15.579 13.194 13.011 1.00 60.11 H new ATOM 0 HB2 ALA A 19 -15.357 14.908 12.585 1.00 60.11 H new ATOM 0 HB3 ALA A 19 -14.942 13.637 11.410 1.00 60.11 H new ATOM 261 N GLU A 20 -11.605 12.436 12.715 1.00 24.33 N ATOM 262 CA GLU A 20 -10.885 11.178 12.603 1.00 14.15 C ATOM 263 C GLU A 20 -9.809 11.084 13.687 1.00 51.02 C ATOM 264 O GLU A 20 -9.305 9.999 13.974 1.00 54.22 O ATOM 265 CB GLU A 20 -10.276 11.017 11.210 1.00 42.15 C ATOM 266 CG GLU A 20 -11.341 10.614 10.188 1.00 15.22 C ATOM 267 CD GLU A 20 -10.980 9.290 9.513 1.00 74.24 C ATOM 268 OE1 GLU A 20 -10.152 8.531 10.038 1.00 11.32 O ATOM 269 OE2 GLU A 20 -11.595 9.059 8.402 1.00 21.11 O ATOM 0 H GLU A 20 -11.025 13.269 12.618 1.00 24.33 H new ATOM 0 HA GLU A 20 -11.593 10.362 12.750 1.00 14.15 H new ATOM 0 HB2 GLU A 20 -9.809 11.953 10.903 1.00 42.15 H new ATOM 0 HB3 GLU A 20 -9.490 10.262 11.238 1.00 42.15 H new ATOM 0 HG2 GLU A 20 -12.308 10.522 10.682 1.00 15.22 H new ATOM 0 HG3 GLU A 20 -11.441 11.395 9.434 1.00 15.22 H new ATOM 277 N ALA A 21 -9.488 12.235 14.259 1.00 52.22 N ATOM 278 CA ALA A 21 -8.481 12.296 15.304 1.00 2.32 C ATOM 279 C ALA A 21 -8.672 11.117 16.260 1.00 1.12 C ATOM 280 O ALA A 21 -7.705 10.608 16.825 1.00 0.42 O ATOM 281 CB ALA A 21 -8.568 13.646 16.019 1.00 43.31 C ATOM 0 H ALA A 21 -9.908 13.133 14.018 1.00 52.22 H new ATOM 0 HA ALA A 21 -7.481 12.216 14.878 1.00 2.32 H new ATOM 0 HB1 ALA A 21 -7.812 13.692 16.803 1.00 43.31 H new ATOM 0 HB2 ALA A 21 -8.396 14.449 15.302 1.00 43.31 H new ATOM 0 HB3 ALA A 21 -9.558 13.760 16.462 1.00 43.31 H new ATOM 287 N TYR A 22 -9.926 10.717 16.412 1.00 63.32 N ATOM 288 CA TYR A 22 -10.256 9.607 17.290 1.00 71.14 C ATOM 289 C TYR A 22 -10.400 8.306 16.498 1.00 61.42 C ATOM 290 O TYR A 22 -9.985 7.244 16.961 1.00 55.01 O ATOM 291 CB TYR A 22 -11.604 9.957 17.922 1.00 34.43 C ATOM 292 CG TYR A 22 -12.811 9.600 17.052 1.00 12.50 C ATOM 293 CD1 TYR A 22 -13.142 8.278 16.839 1.00 60.52 C ATOM 294 CD2 TYR A 22 -13.569 10.602 16.480 1.00 32.10 C ATOM 295 CE1 TYR A 22 -14.278 7.942 16.020 1.00 41.33 C ATOM 296 CE2 TYR A 22 -14.705 10.267 15.661 1.00 70.31 C ATOM 297 CZ TYR A 22 -15.003 8.953 15.471 1.00 13.42 C ATOM 298 OH TYR A 22 -16.076 8.637 14.698 1.00 71.25 O ATOM 0 H TYR A 22 -10.726 11.142 15.942 1.00 63.32 H new ATOM 0 HA TYR A 22 -9.472 9.458 18.032 1.00 71.14 H new ATOM 0 HB2 TYR A 22 -11.691 9.439 18.877 1.00 34.43 H new ATOM 0 HB3 TYR A 22 -11.627 11.026 18.136 1.00 34.43 H new ATOM 0 HD1 TYR A 22 -12.549 7.494 17.287 1.00 60.52 H new ATOM 0 HD2 TYR A 22 -13.310 11.637 16.647 1.00 32.10 H new ATOM 0 HE1 TYR A 22 -14.548 6.911 15.846 1.00 41.33 H new ATOM 0 HE2 TYR A 22 -15.307 11.041 15.208 1.00 70.31 H new ATOM 0 HH TYR A 22 -16.499 9.459 14.374 1.00 71.25 H new ATOM 308 N ALA A 23 -10.989 8.430 15.317 1.00 4.45 N ATOM 309 CA ALA A 23 -11.192 7.277 14.457 1.00 12.40 C ATOM 310 C ALA A 23 -9.872 6.518 14.308 1.00 53.20 C ATOM 311 O ALA A 23 -9.831 5.300 14.472 1.00 62.12 O ATOM 312 CB ALA A 23 -11.755 7.738 13.111 1.00 73.20 C ATOM 0 H ALA A 23 -11.332 9.312 14.936 1.00 4.45 H new ATOM 0 HA ALA A 23 -11.917 6.593 14.897 1.00 12.40 H new ATOM 0 HB1 ALA A 23 -11.908 6.873 12.465 1.00 73.20 H new ATOM 0 HB2 ALA A 23 -12.707 8.245 13.269 1.00 73.20 H new ATOM 0 HB3 ALA A 23 -11.052 8.424 12.639 1.00 73.20 H new ATOM 318 N LYS A 24 -8.826 7.270 13.999 1.00 61.11 N ATOM 319 CA LYS A 24 -7.508 6.683 13.826 1.00 41.11 C ATOM 320 C LYS A 24 -7.273 5.638 14.918 1.00 64.51 C ATOM 321 O LYS A 24 -6.854 4.517 14.630 1.00 53.22 O ATOM 322 CB LYS A 24 -6.437 7.775 13.779 1.00 12.01 C ATOM 323 CG LYS A 24 -6.729 8.873 14.804 1.00 42.22 C ATOM 324 CD LYS A 24 -5.529 9.094 15.727 1.00 42.52 C ATOM 325 CE LYS A 24 -4.924 10.484 15.516 1.00 12.14 C ATOM 326 NZ LYS A 24 -5.014 11.282 16.760 1.00 65.22 N ATOM 0 H LYS A 24 -8.864 8.280 13.864 1.00 61.11 H new ATOM 0 HA LYS A 24 -7.444 6.165 12.869 1.00 41.11 H new ATOM 0 HB2 LYS A 24 -5.458 7.338 13.977 1.00 12.01 H new ATOM 0 HB3 LYS A 24 -6.397 8.207 12.779 1.00 12.01 H new ATOM 0 HG2 LYS A 24 -6.972 9.802 14.288 1.00 42.22 H new ATOM 0 HG3 LYS A 24 -7.602 8.600 15.396 1.00 42.22 H new ATOM 0 HD2 LYS A 24 -5.839 8.982 16.766 1.00 42.52 H new ATOM 0 HD3 LYS A 24 -4.774 8.332 15.536 1.00 42.52 H new ATOM 0 HE2 LYS A 24 -3.882 10.391 15.211 1.00 12.14 H new ATOM 0 HE3 LYS A 24 -5.448 10.997 14.709 1.00 12.14 H new ATOM 0 HZ1 LYS A 24 -4.726 12.262 16.565 1.00 65.22 H new ATOM 0 HZ2 LYS A 24 -5.994 11.272 17.109 1.00 65.22 H new ATOM 0 HZ3 LYS A 24 -4.386 10.873 17.481 1.00 65.22 H new ATOM 339 N ARG A 25 -7.552 6.041 16.149 1.00 65.23 N ATOM 340 CA ARG A 25 -7.375 5.153 17.285 1.00 34.32 C ATOM 341 C ARG A 25 -8.371 3.994 17.212 1.00 34.53 C ATOM 342 O ARG A 25 -8.025 2.853 17.515 1.00 62.33 O ATOM 343 CB ARG A 25 -7.571 5.902 18.605 1.00 62.31 C ATOM 344 CG ARG A 25 -6.524 7.006 18.769 1.00 71.41 C ATOM 345 CD ARG A 25 -7.132 8.243 19.434 1.00 65.43 C ATOM 346 NE ARG A 25 -8.051 7.834 20.519 1.00 23.12 N ATOM 347 CZ ARG A 25 -8.607 8.690 21.402 1.00 13.12 C ATOM 348 NH1 ARG A 25 -8.342 10.012 21.335 1.00 1.02 N ATOM 349 NH2 ARG A 25 -9.415 8.215 22.332 1.00 3.22 N ATOM 0 H ARG A 25 -7.899 6.971 16.384 1.00 65.23 H new ATOM 0 HA ARG A 25 -6.357 4.765 17.248 1.00 34.32 H new ATOM 0 HB2 ARG A 25 -8.570 6.336 18.636 1.00 62.31 H new ATOM 0 HB3 ARG A 25 -7.501 5.203 19.438 1.00 62.31 H new ATOM 0 HG2 ARG A 25 -5.692 6.637 19.370 1.00 71.41 H new ATOM 0 HG3 ARG A 25 -6.118 7.275 17.794 1.00 71.41 H new ATOM 0 HD2 ARG A 25 -6.341 8.876 19.836 1.00 65.43 H new ATOM 0 HD3 ARG A 25 -7.670 8.836 18.695 1.00 65.43 H new ATOM 0 HE ARG A 25 -8.279 6.843 20.605 1.00 23.12 H new ATOM 0 HH11 ARG A 25 -7.717 10.371 20.613 1.00 1.02 H new ATOM 0 HH12 ARG A 25 -8.767 10.652 22.006 1.00 1.02 H new ATOM 0 HH21 ARG A 25 -9.611 7.215 22.375 1.00 3.22 H new ATOM 0 HH22 ARG A 25 -9.844 8.848 23.007 1.00 3.22 H new ATOM 362 N ILE A 26 -9.589 4.326 16.809 1.00 30.14 N ATOM 363 CA ILE A 26 -10.638 3.327 16.693 1.00 24.20 C ATOM 364 C ILE A 26 -10.131 2.158 15.846 1.00 64.02 C ATOM 365 O ILE A 26 -10.228 1.002 16.255 1.00 52.03 O ATOM 366 CB ILE A 26 -11.924 3.960 16.160 1.00 53.10 C ATOM 367 CG1 ILE A 26 -12.414 5.072 17.090 1.00 41.44 C ATOM 368 CG2 ILE A 26 -13.000 2.898 15.921 1.00 43.34 C ATOM 369 CD1 ILE A 26 -13.050 4.490 18.354 1.00 41.45 C ATOM 0 H ILE A 26 -9.873 5.273 16.559 1.00 30.14 H new ATOM 0 HA ILE A 26 -10.891 2.925 17.674 1.00 24.20 H new ATOM 0 HB ILE A 26 -11.704 4.419 15.196 1.00 53.10 H new ATOM 0 HG12 ILE A 26 -11.579 5.717 17.363 1.00 41.44 H new ATOM 0 HG13 ILE A 26 -13.140 5.695 16.567 1.00 41.44 H new ATOM 0 HG21 ILE A 26 -13.904 3.375 15.542 1.00 43.34 H new ATOM 0 HG22 ILE A 26 -12.640 2.173 15.192 1.00 43.34 H new ATOM 0 HG23 ILE A 26 -13.224 2.389 16.859 1.00 43.34 H new ATOM 0 HD11 ILE A 26 -13.390 5.302 18.997 1.00 41.45 H new ATOM 0 HD12 ILE A 26 -13.900 3.865 18.079 1.00 41.45 H new ATOM 0 HD13 ILE A 26 -12.314 3.888 18.887 1.00 41.45 H new ATOM 381 N ALA A 27 -9.600 2.500 14.681 1.00 71.42 N ATOM 382 CA ALA A 27 -9.078 1.493 13.772 1.00 4.14 C ATOM 383 C ALA A 27 -8.204 0.510 14.555 1.00 53.21 C ATOM 384 O ALA A 27 -8.413 -0.700 14.488 1.00 31.14 O ATOM 385 CB ALA A 27 -8.313 2.177 12.638 1.00 45.13 C ATOM 0 H ALA A 27 -9.520 3.460 14.346 1.00 71.42 H new ATOM 0 HA ALA A 27 -9.891 0.925 13.321 1.00 4.14 H new ATOM 0 HB1 ALA A 27 -7.921 1.422 11.956 1.00 45.13 H new ATOM 0 HB2 ALA A 27 -8.985 2.842 12.096 1.00 45.13 H new ATOM 0 HB3 ALA A 27 -7.487 2.755 13.053 1.00 45.13 H new ATOM 391 N GLU A 28 -7.244 1.068 15.278 1.00 34.54 N ATOM 392 CA GLU A 28 -6.339 0.255 16.073 1.00 44.23 C ATOM 393 C GLU A 28 -7.126 -0.759 16.904 1.00 31.25 C ATOM 394 O GLU A 28 -6.931 -1.966 16.766 1.00 3.33 O ATOM 395 CB GLU A 28 -5.458 1.131 16.966 1.00 24.31 C ATOM 396 CG GLU A 28 -4.429 1.901 16.136 1.00 64.41 C ATOM 397 CD GLU A 28 -3.036 1.804 16.762 1.00 22.10 C ATOM 398 OE1 GLU A 28 -2.108 1.275 16.132 1.00 72.21 O ATOM 399 OE2 GLU A 28 -2.935 2.304 17.947 1.00 62.01 O ATOM 0 H GLU A 28 -7.073 2.072 15.330 1.00 34.54 H new ATOM 0 HA GLU A 28 -5.683 -0.292 15.396 1.00 44.23 H new ATOM 0 HB2 GLU A 28 -6.081 1.832 17.521 1.00 24.31 H new ATOM 0 HB3 GLU A 28 -4.946 0.509 17.700 1.00 24.31 H new ATOM 0 HG2 GLU A 28 -4.404 1.504 15.121 1.00 64.41 H new ATOM 0 HG3 GLU A 28 -4.726 2.947 16.061 1.00 64.41 H new ATOM 407 N ALA A 29 -8.000 -0.232 17.750 1.00 62.42 N ATOM 408 CA ALA A 29 -8.818 -1.077 18.604 1.00 44.12 C ATOM 409 C ALA A 29 -9.376 -2.239 17.780 1.00 21.21 C ATOM 410 O ALA A 29 -9.187 -3.402 18.134 1.00 73.14 O ATOM 411 CB ALA A 29 -9.921 -0.236 19.248 1.00 53.53 C ATOM 0 H ALA A 29 -8.159 0.769 17.862 1.00 62.42 H new ATOM 0 HA ALA A 29 -8.220 -1.502 19.410 1.00 44.12 H new ATOM 0 HB1 ALA A 29 -10.535 -0.870 19.888 1.00 53.53 H new ATOM 0 HB2 ALA A 29 -9.472 0.557 19.846 1.00 53.53 H new ATOM 0 HB3 ALA A 29 -10.544 0.205 18.470 1.00 53.53 H new ATOM 417 N MET A 30 -10.052 -1.884 16.697 1.00 20.24 N ATOM 418 CA MET A 30 -10.639 -2.883 15.821 1.00 60.24 C ATOM 419 C MET A 30 -9.624 -3.975 15.477 1.00 71.33 C ATOM 420 O MET A 30 -9.865 -5.154 15.732 1.00 71.23 O ATOM 421 CB MET A 30 -11.123 -2.212 14.534 1.00 62.14 C ATOM 422 CG MET A 30 -12.188 -1.155 14.833 1.00 23.14 C ATOM 423 SD MET A 30 -12.870 -0.526 13.308 1.00 22.25 S ATOM 424 CE MET A 30 -14.449 -1.359 13.309 1.00 41.43 C ATOM 0 H MET A 30 -10.206 -0.918 16.407 1.00 20.24 H new ATOM 0 HA MET A 30 -11.480 -3.345 16.339 1.00 60.24 H new ATOM 0 HB2 MET A 30 -10.280 -1.749 14.022 1.00 62.14 H new ATOM 0 HB3 MET A 30 -11.532 -2.964 13.859 1.00 62.14 H new ATOM 0 HG2 MET A 30 -12.980 -1.588 15.444 1.00 23.14 H new ATOM 0 HG3 MET A 30 -11.751 -0.339 15.409 1.00 23.14 H new ATOM 0 HE1 MET A 30 -15.010 -1.077 12.418 1.00 41.43 H new ATOM 0 HE2 MET A 30 -14.291 -2.438 13.312 1.00 41.43 H new ATOM 0 HE3 MET A 30 -15.011 -1.072 14.197 1.00 41.43 H new ATOM 434 N ALA A 31 -8.510 -3.544 14.903 1.00 33.11 N ATOM 435 CA ALA A 31 -7.458 -4.470 14.522 1.00 62.53 C ATOM 436 C ALA A 31 -8.019 -5.495 13.534 1.00 75.11 C ATOM 437 O ALA A 31 -7.886 -6.700 13.741 1.00 65.12 O ATOM 438 CB ALA A 31 -6.876 -5.127 15.775 1.00 34.13 C ATOM 0 H ALA A 31 -8.314 -2.565 14.693 1.00 33.11 H new ATOM 0 HA ALA A 31 -6.645 -3.942 14.024 1.00 62.53 H new ATOM 0 HB1 ALA A 31 -6.087 -5.822 15.488 1.00 34.13 H new ATOM 0 HB2 ALA A 31 -6.464 -4.360 16.430 1.00 34.13 H new ATOM 0 HB3 ALA A 31 -7.663 -5.668 16.301 1.00 34.13 H new ATOM 444 N LYS A 32 -8.636 -4.978 12.481 1.00 35.35 N ATOM 445 CA LYS A 32 -9.219 -5.833 11.461 1.00 20.21 C ATOM 446 C LYS A 32 -8.471 -5.628 10.142 1.00 15.30 C ATOM 447 O LYS A 32 -8.150 -4.498 9.776 1.00 73.21 O ATOM 448 CB LYS A 32 -10.726 -5.593 11.358 1.00 75.15 C ATOM 449 CG LYS A 32 -11.028 -4.126 11.045 1.00 62.04 C ATOM 450 CD LYS A 32 -12.049 -4.006 9.912 1.00 52.42 C ATOM 451 CE LYS A 32 -13.085 -2.923 10.221 1.00 74.12 C ATOM 452 NZ LYS A 32 -13.566 -2.294 8.970 1.00 11.03 N ATOM 0 H LYS A 32 -8.745 -3.978 12.312 1.00 35.35 H new ATOM 0 HA LYS A 32 -9.105 -6.883 11.732 1.00 20.21 H new ATOM 0 HB2 LYS A 32 -11.147 -6.229 10.579 1.00 75.15 H new ATOM 0 HB3 LYS A 32 -11.208 -5.875 12.294 1.00 75.15 H new ATOM 0 HG2 LYS A 32 -11.410 -3.631 11.938 1.00 62.04 H new ATOM 0 HG3 LYS A 32 -10.108 -3.613 10.766 1.00 62.04 H new ATOM 0 HD2 LYS A 32 -11.537 -3.769 8.979 1.00 52.42 H new ATOM 0 HD3 LYS A 32 -12.550 -4.963 9.766 1.00 52.42 H new ATOM 0 HE2 LYS A 32 -13.925 -3.359 10.762 1.00 74.12 H new ATOM 0 HE3 LYS A 32 -12.646 -2.166 10.870 1.00 74.12 H new ATOM 0 HZ1 LYS A 32 -14.268 -1.561 9.197 1.00 11.03 H new ATOM 0 HZ2 LYS A 32 -12.764 -1.861 8.469 1.00 11.03 H new ATOM 0 HZ3 LYS A 32 -14.004 -3.017 8.364 1.00 11.03 H new ATOM 465 N GLY A 33 -8.216 -6.737 9.464 1.00 32.24 N ATOM 466 CA GLY A 33 -7.513 -6.693 8.194 1.00 65.01 C ATOM 467 C GLY A 33 -8.232 -5.779 7.200 1.00 72.11 C ATOM 468 O GLY A 33 -7.992 -4.573 7.174 1.00 64.23 O ATOM 0 H GLY A 33 -8.484 -7.672 9.771 1.00 32.24 H new ATOM 0 HA2 GLY A 33 -6.495 -6.337 8.350 1.00 65.01 H new ATOM 0 HA3 GLY A 33 -7.439 -7.699 7.780 1.00 65.01 H new TER 472 GLY A 33